Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6876. 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 23-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attemp t\endo_ts_opt_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0236 0.70286 -0.70263 C -2.02326 -0.70349 -0.70248 C -1.09379 -1.35482 0.10116 C -1.09452 1.35484 0.10085 H -2.6184 1.24771 -1.42881 H -2.61776 -1.24882 -1.42854 H -0.93428 -2.42868 0.00854 H -0.93528 2.42869 0.00776 C -0.7032 0.77077 1.43429 H -1.42173 1.14265 2.19444 H 0.28824 1.16075 1.74081 C -0.70314 -0.77019 1.43459 H -1.42205 -1.14183 2.19448 H 0.28817 -1.15995 1.74177 C 2.36134 0.00022 0.35911 C 0.62827 0.70022 -0.99646 C 0.62822 -0.70063 -0.99601 H 2.21836 0.00056 1.44733 H 0.3678 1.41623 -1.75258 H 0.36822 -1.41696 -1.75202 H 3.4033 0.00016 0.01221 O 1.69738 -1.16498 -0.19839 O 1.69731 1.16508 -0.1991 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1441 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1449 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.271 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2714 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4123 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9443 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1465 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1549 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9419 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1487 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1546 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6845 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1807 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6341 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.8019 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 98.0267 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 97.2495 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6868 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1903 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 95.6208 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.8034 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.0303 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 97.2264 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.9326 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.9037 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8076 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7643 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5651 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5902 calculate D2E/DX2 analytically ! ! A25 A(9,11,18) 122.9998 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8079 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.929 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9062 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5649 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5895 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7661 calculate D2E/DX2 analytically ! ! A32 A(12,14,18) 122.9795 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8999 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7403 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.739 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.207 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2055 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6727 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.7584 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 87.816 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 102.6318 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.855 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.207 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2114 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7766 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.8371 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.6305 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8442 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2031 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2032 calculate D2E/DX2 analytically ! ! A51 A(11,18,14) 61.4474 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 103.8277 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 103.8319 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4019 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4019 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0017 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1659 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.1657 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.2575 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.2888 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 66.4524 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.8058 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 154.6479 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -103.6109 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.279 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.304 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.4704 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.7813 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -154.6357 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 103.5899 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.6452 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.5451 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5642 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.5657 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.244 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.6467 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 67.218 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -171.5917 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -56.701 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 58.263 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -75.2838 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.4656 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) -179.6117 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) 46.8415 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,22) -64.4091 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -63.1894 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 163.2638 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,22) 52.0133 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) -87.5903 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) 157.5204 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6025 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) 69.2335 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) -45.6558 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.5737 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 171.5742 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 56.6849 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -67.2331 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -58.2629 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 75.2824 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,23) -173.4633 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 179.6117 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -46.843 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 64.4113 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 63.1921 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -163.2626 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,23) -52.0083 calculate D2E/DX2 analytically ! ! D53 D(4,9,11,18) -98.6672 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,18) 145.0714 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,18) 26.5319 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0269 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.2291 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.5684 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 120.2874 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0313 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.1711 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -123.5117 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.2322 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0297 calculate D2E/DX2 analytically ! ! D65 D(9,11,18,14) -29.1201 calculate D2E/DX2 analytically ! ! D66 D(9,11,18,15) 69.2963 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,18) 98.6308 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,18) -26.5698 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,18) -145.1097 calculate D2E/DX2 analytically ! ! D70 D(12,14,18,11) 29.1357 calculate D2E/DX2 analytically ! ! D71 D(12,14,18,15) -69.2738 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) 148.257 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.2514 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) -89.6347 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -26.1431 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) 26.1517 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 89.6433 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8312 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.5024 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2812 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.835 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.5004 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2783 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,3) 0.0007 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 103.5278 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,22) -110.7821 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -103.4837 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0435 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.7336 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 110.7778 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.6951 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.005 calculate D2E/DX2 analytically ! ! D93 D(4,16,23,15) 112.0771 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.0692 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.3388 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -112.0876 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0771 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.3076 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 -2.023603 0.702855 -0.702633 2 6 0 -2.023263 -0.703487 -0.702480 3 6 0 -1.093785 -1.354815 0.101164 4 6 0 -1.094516 1.354838 0.100852 5 1 0 -2.618399 1.247710 -1.428814 6 1 0 -2.617759 -1.248819 -1.428536 7 1 0 -0.934276 -2.428676 0.008540 8 1 0 -0.935280 2.428685 0.007760 9 6 0 -0.703203 0.770774 1.434292 10 1 0 -1.421725 1.142646 2.194438 11 1 0 0.288238 1.160746 1.740810 12 6 0 -0.703140 -0.770194 1.434586 13 1 0 -1.422049 -1.141833 2.194483 14 1 0 0.288172 -1.159952 1.741767 15 6 0 2.361342 0.000219 0.359113 16 6 0 0.628268 0.700223 -0.996461 17 6 0 0.628219 -0.700627 -0.996013 18 1 0 2.218358 0.000557 1.447328 19 1 0 0.367797 1.416225 -1.752581 20 1 0 0.368221 -1.416963 -1.752020 21 1 0 3.403300 0.000155 0.012206 22 8 0 1.697376 -1.164979 -0.198388 23 8 0 1.697310 1.165079 -0.199099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406342 0.000000 3 C 2.396801 1.390684 0.000000 4 C 1.390637 2.396793 2.709653 0.000000 5 H 1.085352 2.165391 3.382073 2.161845 0.000000 6 H 2.165407 1.085343 2.161877 3.382060 2.496529 7 H 3.391001 2.160491 1.089587 3.788031 4.291628 8 H 2.160462 3.390966 3.787970 1.089573 2.508254 9 C 2.512870 2.912353 2.539274 1.507421 3.477473 10 H 2.991437 3.487433 3.275157 2.129599 3.817201 11 H 3.394803 3.845526 3.305522 2.153867 4.301467 12 C 2.912250 2.512812 1.507448 2.539248 3.992394 13 H 3.486836 2.990986 2.129578 3.274742 4.502161 14 H 3.845705 3.394913 2.153916 3.305843 4.929257 15 C 4.566043 4.565845 3.720290 3.720839 5.436059 16 C 2.668101 3.014539 2.897141 2.144901 3.320771 17 C 3.014630 2.667682 2.144075 2.897562 3.811019 18 H 4.807264 4.807151 3.823543 3.823900 5.763836 19 H 2.707412 3.363489 3.640227 2.361640 3.008420 20 H 3.363876 2.707356 2.361274 3.640826 4.015575 21 H 5.518701 5.518467 4.697620 4.698231 6.316153 22 O 4.193895 3.782888 2.813601 3.772755 5.095187 23 O 3.783172 4.193757 3.772298 2.814298 4.488248 6 7 8 9 10 6 H 0.000000 7 H 2.508259 0.000000 8 H 4.291587 4.857361 0.000000 9 C 3.992501 3.510362 2.199437 0.000000 10 H 4.502837 4.215459 2.583038 1.110128 0.000000 11 H 4.929054 4.168843 2.471463 1.108597 1.769203 12 C 3.477401 2.199453 3.510349 1.540968 2.180068 13 H 3.816731 2.583067 4.215128 2.180068 2.284479 14 H 4.301529 2.471460 4.169164 2.192047 2.903552 15 C 5.435737 4.108957 4.109576 3.337844 4.357196 16 C 3.810793 3.638898 2.537858 2.772427 3.818383 17 C 3.320236 2.537059 3.639325 3.137529 4.216504 18 H 5.763641 4.232066 4.232445 3.021411 3.887511 19 H 4.015098 4.424953 2.412858 3.423420 4.342372 20 H 3.008154 2.412392 4.425489 4.010826 5.032895 21 H 6.315760 4.971298 4.972027 4.413564 5.417406 22 O 4.487837 2.926660 4.459573 3.489350 4.558458 23 O 5.094923 4.459084 2.927460 2.930172 3.931654 11 12 13 14 15 11 H 0.000000 12 C 2.192061 0.000000 13 H 2.903923 1.110130 0.000000 14 H 2.320698 1.108590 1.769219 0.000000 15 C 2.748394 3.337848 4.357398 2.748775 0.000000 16 C 2.796490 3.137637 4.216526 3.327733 2.308924 17 C 3.327236 2.772214 3.818053 2.796793 2.308954 18 H 2.271020 3.021485 3.887912 2.271364 1.097568 19 H 3.503624 4.010657 5.032546 4.342061 3.230874 20 H 4.341756 3.423534 4.342309 3.504142 3.230761 21 H 3.746819 4.413553 5.417607 3.747166 1.098190 22 O 3.339933 2.930006 3.931562 2.397933 1.452358 23 O 2.397655 3.489465 4.558671 3.340419 1.452390 16 17 18 19 20 16 C 0.000000 17 C 1.400850 0.000000 18 H 2.998337 2.998352 0.000000 19 H 1.073416 2.263024 3.958296 0.000000 20 H 2.262956 1.073444 3.958307 2.833188 0.000000 21 H 3.034519 3.034580 1.861092 3.786028 3.785818 22 O 2.293227 1.412418 2.082853 3.293313 2.060078 23 O 1.412348 2.293226 2.082864 2.060094 3.293172 21 22 23 21 H 0.000000 22 O 2.076551 0.000000 23 O 2.076560 2.330058 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 2.023603 -0.702855 -0.702633 2 6 0 2.023263 0.703487 -0.702480 3 6 0 1.093785 1.354815 0.101164 4 6 0 1.094516 -1.354838 0.100852 5 1 0 2.618399 -1.247710 -1.428814 6 1 0 2.617759 1.248819 -1.428536 7 1 0 0.934276 2.428676 0.008540 8 1 0 0.935280 -2.428685 0.007760 9 6 0 0.703203 -0.770774 1.434292 10 1 0 1.421725 -1.142646 2.194438 11 1 0 -0.288238 -1.160746 1.740810 12 6 0 0.703140 0.770194 1.434586 13 1 0 1.422049 1.141833 2.194483 14 1 0 -0.288172 1.159952 1.741767 15 6 0 -2.361342 -0.000219 0.359113 16 6 0 -0.628268 -0.700223 -0.996461 17 6 0 -0.628219 0.700627 -0.996013 18 1 0 -2.218358 -0.000557 1.447328 19 1 0 -0.367797 -1.416225 -1.752581 20 1 0 -0.368221 1.416963 -1.752020 21 1 0 -3.403300 -0.000155 0.012206 22 8 0 -1.697376 1.164979 -0.198388 23 8 0 -1.697310 -1.165079 -0.199099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000183 1.0978040 1.0231831 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 660.4904075472 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) = -500.481857542 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -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 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63678 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23678 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37840 1.37966 1.42827 1.44448 1.45099 Alpha virt. eigenvalues -- 1.48259 1.50278 1.51873 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64710 1.66556 1.71389 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79562 1.85593 1.86278 1.89941 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00538 2.02755 2.03240 2.05748 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30435 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41149 2.44511 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52543 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14237 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926559 0.551156 -0.044480 0.511436 0.368702 -0.050667 2 C 0.551156 4.926860 0.511309 -0.044502 -0.050679 0.368706 3 C -0.044480 0.511309 5.029796 -0.023854 0.006255 -0.053714 4 C 0.511436 -0.044502 -0.023854 5.029696 -0.053713 0.006254 5 H 0.368702 -0.050679 0.006255 -0.053713 0.622246 -0.007451 6 H -0.050667 0.368706 -0.053714 0.006254 -0.007451 0.622235 7 H 0.007152 -0.041428 0.363141 0.000207 -0.000136 -0.007465 8 H -0.041433 0.007152 0.000206 0.363143 -0.007466 -0.000136 9 C -0.021566 -0.030724 -0.035360 0.375306 0.005456 -0.000187 10 H -0.006110 0.002112 0.002052 -0.038348 -0.000043 0.000006 11 H 0.003917 0.000944 0.001750 -0.034010 -0.000192 0.000016 12 C -0.030718 -0.021555 0.375283 -0.035375 -0.000188 0.005455 13 H 0.002116 -0.006116 -0.038347 0.002046 0.000006 -0.000043 14 H 0.000942 0.003919 -0.034004 0.001755 0.000016 -0.000192 15 C -0.000148 -0.000148 0.000315 0.000315 0.000000 0.000000 16 C -0.034402 -0.033017 -0.011959 0.159074 0.001182 -0.000002 17 C -0.032984 -0.034502 0.159177 -0.011944 -0.000001 0.001182 18 H -0.000070 -0.000070 0.000909 0.000908 0.000000 0.000000 19 H -0.006341 0.002523 0.001795 -0.031303 0.000552 0.000003 20 H 0.002518 -0.006351 -0.031356 0.001796 0.000003 0.000554 21 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 22 O 0.000992 0.001074 -0.021086 -0.000631 0.000002 -0.000032 23 O 0.001070 0.000993 -0.000632 -0.021062 -0.000032 0.000002 7 8 9 10 11 12 1 C 0.007152 -0.041433 -0.021566 -0.006110 0.003917 -0.030718 2 C -0.041428 0.007152 -0.030724 0.002112 0.000944 -0.021555 3 C 0.363141 0.000206 -0.035360 0.002052 0.001750 0.375283 4 C 0.000207 0.363143 0.375306 -0.038348 -0.034010 -0.035375 5 H -0.000136 -0.007466 0.005456 -0.000043 -0.000192 -0.000188 6 H -0.007465 -0.000136 -0.000187 0.000006 0.000016 0.005455 7 H 0.610283 -0.000004 0.005444 -0.000125 -0.000175 -0.049996 8 H -0.000004 0.610284 -0.050004 -0.000811 -0.000701 0.005445 9 C 0.005444 -0.050004 5.061501 0.372530 0.352013 0.339176 10 H -0.000125 -0.000811 0.372530 0.604332 -0.040780 -0.032927 11 H -0.000175 -0.000701 0.352013 -0.040780 0.608729 -0.030480 12 C -0.049996 0.005445 0.339176 -0.032927 -0.030480 5.061503 13 H -0.000810 -0.000125 -0.032920 -0.013179 0.004664 0.372522 14 H -0.000703 -0.000175 -0.030482 0.004662 -0.014024 0.352031 15 C -0.000094 -0.000093 -0.000421 -0.000022 -0.000780 -0.000418 16 C 0.001872 -0.014266 -0.009633 0.002673 -0.012463 -0.018645 17 C -0.014291 0.001867 -0.018627 0.000377 0.001400 -0.009674 18 H 0.000011 0.000011 0.000556 0.000046 -0.001635 0.000553 19 H -0.000049 -0.001367 0.001365 -0.000098 0.000687 0.000292 20 H -0.001374 -0.000049 0.000292 0.000006 -0.000069 0.001370 21 H 0.000001 0.000001 0.000098 -0.000002 0.000316 0.000098 22 O 0.001401 -0.000023 0.001086 -0.000035 -0.000046 -0.007163 23 O -0.000023 0.001399 -0.007172 0.000097 0.016363 0.001089 13 14 15 16 17 18 1 C 0.002116 0.000942 -0.000148 -0.034402 -0.032984 -0.000070 2 C -0.006116 0.003919 -0.000148 -0.033017 -0.034502 -0.000070 3 C -0.038347 -0.034004 0.000315 -0.011959 0.159177 0.000909 4 C 0.002046 0.001755 0.000315 0.159074 -0.011944 0.000908 5 H 0.000006 0.000016 0.000000 0.001182 -0.000001 0.000000 6 H -0.000043 -0.000192 0.000000 -0.000002 0.001182 0.000000 7 H -0.000810 -0.000703 -0.000094 0.001872 -0.014291 0.000011 8 H -0.000125 -0.000175 -0.000093 -0.014266 0.001867 0.000011 9 C -0.032920 -0.030482 -0.000421 -0.009633 -0.018627 0.000556 10 H -0.013179 0.004662 -0.000022 0.002673 0.000377 0.000046 11 H 0.004664 -0.014024 -0.000780 -0.012463 0.001400 -0.001635 12 C 0.372522 0.352031 -0.000418 -0.018645 -0.009674 0.000553 13 H 0.604319 -0.040768 -0.000022 0.000377 0.002676 0.000046 14 H -0.040768 0.608693 -0.000779 0.001400 -0.012441 -0.001631 15 C -0.000022 -0.000779 4.680549 -0.052121 -0.052128 0.357227 16 C 0.000377 0.001400 -0.052121 4.956438 0.452976 0.005198 17 C 0.002676 -0.012441 -0.052128 0.452976 4.956534 0.005198 18 H 0.000046 -0.001631 0.357227 0.005198 0.005198 0.641502 19 H 0.000006 -0.000069 0.005572 0.382443 -0.039911 -0.000368 20 H -0.000098 0.000686 0.005571 -0.039906 0.382451 -0.000368 21 H -0.000002 0.000316 0.364829 0.003054 0.003054 -0.062045 22 O 0.000097 0.016346 0.246446 -0.032240 0.209138 -0.047740 23 O -0.000035 -0.000047 0.246425 0.209187 -0.032248 -0.047735 19 20 21 22 23 1 C -0.006341 0.002518 0.000013 0.000992 0.001070 2 C 0.002523 -0.006351 0.000013 0.001074 0.000993 3 C 0.001795 -0.031356 -0.000132 -0.021086 -0.000632 4 C -0.031303 0.001796 -0.000132 -0.000631 -0.021062 5 H 0.000552 0.000003 0.000000 0.000002 -0.000032 6 H 0.000003 0.000554 0.000000 -0.000032 0.000002 7 H -0.000049 -0.001374 0.000001 0.001401 -0.000023 8 H -0.001367 -0.000049 0.000001 -0.000023 0.001399 9 C 0.001365 0.000292 0.000098 0.001086 -0.007172 10 H -0.000098 0.000006 -0.000002 -0.000035 0.000097 11 H 0.000687 -0.000069 0.000316 -0.000046 0.016363 12 C 0.000292 0.001370 0.000098 -0.007163 0.001089 13 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 14 H -0.000069 0.000686 0.000316 0.016346 -0.000047 15 C 0.005572 0.005571 0.364829 0.246446 0.246425 16 C 0.382443 -0.039906 0.003054 -0.032240 0.209187 17 C -0.039911 0.382451 0.003054 0.209138 -0.032248 18 H -0.000368 -0.000368 -0.062045 -0.047740 -0.047735 19 H 0.551218 -0.001043 0.000111 0.002415 -0.037952 20 H -0.001043 0.551291 0.000111 -0.037958 0.002415 21 H 0.000111 0.000111 0.610361 -0.037523 -0.037521 22 O 0.002415 -0.037958 -0.037523 8.238544 -0.040235 23 O -0.037952 0.002415 -0.037521 -0.040235 8.238443 Mulliken charges: 1 1 C -0.107657 2 C -0.107671 3 C -0.157063 4 C -0.157061 5 H 0.115480 6 H 0.115476 7 H 0.127163 8 H 0.127146 9 C -0.277728 10 H 0.143587 11 H 0.144556 12 C -0.277680 13 H 0.143592 14 H 0.144548 15 C 0.199925 16 C 0.082779 17 C 0.082724 18 H 0.149494 19 H 0.169517 20 H 0.169508 21 H 0.154984 22 O -0.492831 23 O -0.492790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007823 2 C 0.007806 3 C -0.029900 4 C -0.029915 9 C 0.010416 12 C 0.010460 15 C 0.504402 16 C 0.252297 17 C 0.252232 22 O -0.492831 23 O -0.492790 APT charges: 1 1 C -0.484254 2 C -0.484369 3 C -0.592962 4 C -0.592965 5 H 0.584586 6 H 0.584543 7 H 0.460223 8 H 0.460233 9 C -0.861208 10 H 0.546162 11 H 0.334885 12 C -0.861236 13 H 0.546136 14 H 0.334974 15 C -0.539846 16 C -0.365193 17 C -0.365259 18 H 0.319923 19 H 0.517969 20 H 0.518002 21 H 0.630619 22 O -0.345527 23 O -0.345436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100333 2 C 0.100174 3 C -0.132740 4 C -0.132733 9 C 0.019840 12 C 0.019875 15 C 0.410696 16 C 0.152776 17 C 0.152742 22 O -0.345527 23 O -0.345436 Electronic spatial extent (au): = 1390.8520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8584 YY= -66.1586 ZZ= -61.7282 XY= 0.0002 XZ= -2.6011 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5768 ZZ= 2.8535 XY= 0.0002 XZ= -2.6011 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8794 YYY= 0.0037 ZZZ= -2.9503 XYY= 5.2690 XXY= -0.0050 XXZ= 1.4969 XZZ= -3.9424 YZZ= -0.0016 YYZ= -5.0908 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5965 YYYY= -454.7209 ZZZZ= -407.1543 XXXY= 0.0039 XXXZ= -19.5295 YYYX= -0.0030 YYYZ= -0.0017 ZZZX= 0.3713 ZZZY= 0.0069 XXYY= -253.5513 XXZZ= -216.4325 YYZZ= -137.9519 XXYZ= -0.0046 YYXZ= -3.5032 ZZXY= -0.0014 N-N= 6.604904075472D+02 E-N=-2.486034724998D+03 KE= 4.958094215275D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 0.011 175.147 -1.193 -0.003 128.424 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 -0.018753750 -0.018698884 0.000419559 2 6 -0.018773294 0.018676130 0.000431432 3 6 0.019796360 0.001102241 -0.007030666 4 6 0.019808239 -0.001090382 -0.007017362 5 1 0.000355411 0.000822651 -0.002241755 6 1 0.000350029 -0.000822428 -0.002243190 7 1 -0.004468063 -0.000253255 0.000203664 8 1 -0.004467390 0.000260797 0.000202405 9 6 0.000896372 0.008984009 0.012534906 10 1 0.004647194 -0.001710832 -0.004545096 11 1 -0.008484859 -0.000240279 -0.003085797 12 6 0.000887686 -0.008980723 0.012543091 13 1 0.004651414 0.001709464 -0.004547370 14 1 -0.008480744 0.000239226 -0.003090141 15 6 -0.021052417 -0.000007426 -0.021550434 16 6 0.001346411 0.021238390 0.022363955 17 6 0.001344526 -0.021246259 0.022365015 18 1 0.007454652 0.000000447 -0.001846745 19 1 0.003593391 -0.005365282 -0.009564121 20 1 0.003596364 0.005371435 -0.009559738 21 1 0.000673247 0.000003609 0.008314798 22 8 0.007539311 0.017456744 -0.001535706 23 8 0.007539908 -0.017449392 -0.001520701 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365015 RMS 0.010077648 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015326072 RMS 0.003645291 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 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40717 0.40995 0.43346 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 0.55218 0.55192 -0.18646 0.18643 0.13886 D95 R23 D85 D87 D15 1 -0.13878 -0.13839 -0.11771 0.11766 -0.11478 RFO step: Lambda0=4.431663246D-03 Lambda=-1.42267606D-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)= 0.03191271 RMS(Int)= 0.00050428 Iteration 2 RMS(Cart)= 0.00052622 RMS(Int)= 0.00021440 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65760 -0.01366 0.00000 -0.00168 -0.00220 2.65540 R2 2.62792 0.01533 0.00000 -0.00356 -0.00381 2.62412 R3 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R4 2.62801 0.01532 0.00000 -0.00359 -0.00384 2.62417 R5 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R6 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R7 2.84866 0.00305 0.00000 0.00833 0.00846 2.85712 R8 4.05171 0.00080 0.00000 0.17520 0.17537 4.22708 R9 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R10 2.84861 0.00304 0.00000 0.00834 0.00847 2.85708 R11 4.05328 0.00079 0.00000 0.17501 0.17517 4.22845 R12 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R13 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R14 2.91201 0.00338 0.00000 0.02076 0.02069 2.93270 R15 4.29161 0.00202 0.00000 0.05763 0.05769 4.34930 R16 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R17 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R18 4.29226 0.00202 0.00000 0.05760 0.05766 4.34992 R19 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07269 R20 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74456 -0.01321 0.00000 -0.03747 -0.03752 2.70704 R22 2.74462 -0.01322 0.00000 -0.03749 -0.03754 2.70708 R23 2.64722 0.00406 0.00000 -0.01756 -0.01701 2.63021 R24 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R25 2.66895 -0.00857 0.00000 -0.02609 -0.02629 2.64266 R26 2.02852 0.00228 0.00000 0.00376 0.00376 2.03228 R27 2.66908 -0.00857 0.00000 -0.02613 -0.02633 2.64276 A1 2.05852 -0.00022 0.00000 0.00589 0.00566 2.06417 A2 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A3 2.11455 -0.00009 0.00000 -0.00850 -0.00858 2.10597 A4 2.05847 -0.00022 0.00000 0.00587 0.00564 2.06411 A5 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A6 2.11455 -0.00009 0.00000 -0.00847 -0.00856 2.10599 A7 2.10634 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A8 2.09755 -0.00051 0.00000 0.00065 0.00115 2.09870 A9 1.66913 0.00669 0.00000 0.03129 0.03106 1.70019 A10 2.00367 0.00024 0.00000 0.01005 0.01000 2.01367 A11 1.71089 0.00004 0.00000 0.00499 0.00550 1.71638 A12 1.69732 -0.00309 0.00000 -0.03399 -0.03406 1.66326 A13 2.10638 -0.00134 0.00000 -0.01238 -0.01280 2.09358 A14 2.09772 -0.00051 0.00000 0.00063 0.00113 2.09884 A15 1.66890 0.00668 0.00000 0.03130 0.03107 1.69996 A16 2.00370 0.00024 0.00000 0.01005 0.01000 2.01370 A17 1.71095 0.00004 0.00000 0.00503 0.00553 1.71648 A18 1.69692 -0.00309 0.00000 -0.03395 -0.03401 1.66291 A19 1.88378 0.00038 0.00000 -0.00509 -0.00512 1.87866 A20 1.91818 -0.00015 0.00000 0.00339 0.00378 1.92196 A21 1.96886 -0.00116 0.00000 -0.00095 -0.00131 1.96755 A22 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84410 A23 1.91227 0.00039 0.00000 -0.00330 -0.00302 1.90925 A24 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A25 2.14675 -0.00067 0.00000 0.00471 0.00484 2.15160 A26 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A27 1.88372 0.00038 0.00000 -0.00510 -0.00513 1.87858 A28 1.91823 -0.00015 0.00000 0.00339 0.00378 1.92201 A29 1.91227 0.00040 0.00000 -0.00330 -0.00302 1.90925 A30 1.93015 0.00093 0.00000 0.00723 0.00705 1.93720 A31 1.84597 -0.00035 0.00000 -0.00170 -0.00183 1.84414 A32 2.14640 -0.00067 0.00000 0.00473 0.00487 2.15127 A33 2.02284 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A34 1.89788 -0.00030 0.00000 0.00783 0.00759 1.90546 A35 1.89785 -0.00030 0.00000 0.00782 0.00759 1.90544 A36 1.88857 0.00115 0.00000 0.01767 0.01731 1.90588 A37 1.88854 0.00114 0.00000 0.01768 0.01732 1.90586 A38 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A39 1.88074 -0.00063 0.00000 -0.00867 -0.00861 1.87213 A40 1.53268 0.00303 0.00000 0.00502 0.00435 1.53703 A41 1.79126 0.00538 0.00000 0.01993 0.01977 1.81103 A42 2.30130 -0.00511 0.00000 -0.03763 -0.03742 2.26388 A43 1.90602 -0.00242 0.00000 -0.00154 -0.00170 1.90432 A44 1.94101 0.00391 0.00000 0.03389 0.03379 1.97480 A45 1.88106 -0.00063 0.00000 -0.00870 -0.00865 1.87241 A46 1.53305 0.00303 0.00000 0.00497 0.00431 1.53735 A47 1.79124 0.00538 0.00000 0.01995 0.01979 1.81103 A48 2.30112 -0.00511 0.00000 -0.03761 -0.03740 2.26372 A49 1.90595 -0.00243 0.00000 -0.00155 -0.00170 1.90425 A50 1.94086 0.00391 0.00000 0.03391 0.03381 1.97467 A51 1.07246 -0.00008 0.00000 -0.00572 -0.00590 1.06656 A52 1.81214 -0.00011 0.00000 -0.00102 -0.00104 1.81110 A53 1.81221 -0.00011 0.00000 -0.00101 -0.00103 1.81118 A54 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87000 A55 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86999 D1 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D2 -2.96996 0.00233 0.00000 0.03188 0.03215 -2.93780 D3 2.96995 -0.00234 0.00000 -0.03189 -0.03216 2.93780 D4 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D5 2.95410 0.00061 0.00000 0.01165 0.01135 2.96545 D6 -0.61591 -0.00369 0.00000 0.00947 0.00929 -0.60662 D7 1.15981 -0.00333 0.00000 -0.01114 -0.01145 1.14836 D8 -0.01406 0.00297 0.00000 0.04318 0.04305 0.02899 D9 2.69912 -0.00134 0.00000 0.04101 0.04099 2.74011 D10 -1.80835 -0.00098 0.00000 0.02040 0.02025 -1.78810 D11 -2.95448 -0.00061 0.00000 -0.01153 -0.01124 -2.96572 D12 0.61617 0.00369 0.00000 -0.00946 -0.00928 0.60690 D13 -1.16013 0.00334 0.00000 0.01121 0.01152 -1.14861 D14 0.01364 -0.00297 0.00000 -0.04311 -0.04298 -0.02934 D15 -2.69890 0.00134 0.00000 -0.04103 -0.04101 -2.73991 D16 1.80798 0.00098 0.00000 -0.02036 -0.02022 1.78777 D17 -0.58722 -0.00322 0.00000 0.01125 0.01106 -0.57616 D18 1.52795 -0.00320 0.00000 0.00300 0.00297 1.53091 D19 -2.75001 -0.00349 0.00000 -0.00004 -0.00005 -2.75007 D20 2.95948 0.00120 0.00000 0.01833 0.01818 2.97766 D21 -1.20854 0.00123 0.00000 0.01009 0.01009 -1.19845 D22 0.79669 0.00094 0.00000 0.00705 0.00707 0.80376 D23 1.17318 0.00265 0.00000 0.02742 0.02699 1.20016 D24 -2.99484 0.00267 0.00000 0.01917 0.01889 -2.97595 D25 -0.98962 0.00238 0.00000 0.01613 0.01588 -0.97374 D26 1.01688 -0.00248 0.00000 -0.01741 -0.01716 0.99972 D27 -1.31395 0.00196 0.00000 0.02339 0.02345 -1.29050 D28 3.02755 -0.00299 0.00000 -0.01345 -0.01350 3.01404 D29 -3.13482 -0.00233 0.00000 -0.02199 -0.02168 3.12669 D30 0.81754 0.00211 0.00000 0.01881 0.01894 0.83648 D31 -1.12415 -0.00284 0.00000 -0.01802 -0.01802 -1.14217 D32 -1.10286 -0.00276 0.00000 -0.01805 -0.01766 -1.12052 D33 2.84949 0.00168 0.00000 0.02275 0.02295 2.87245 D34 0.90780 -0.00326 0.00000 -0.01409 -0.01400 0.89380 D35 -1.52874 0.00320 0.00000 -0.00296 -0.00293 -1.53166 D36 2.74925 0.00349 0.00000 0.00008 0.00009 2.74934 D37 0.58647 0.00322 0.00000 -0.01121 -0.01103 0.57545 D38 1.20835 -0.00122 0.00000 -0.01014 -0.01014 1.19822 D39 -0.79684 -0.00093 0.00000 -0.00710 -0.00712 -0.80396 D40 -2.95962 -0.00120 0.00000 -0.01838 -0.01823 -2.97785 D41 2.99453 -0.00267 0.00000 -0.01916 -0.01888 2.97565 D42 0.98934 -0.00238 0.00000 -0.01612 -0.01586 0.97347 D43 -1.17344 -0.00265 0.00000 -0.02741 -0.02698 -1.20042 D44 -1.01688 0.00249 0.00000 0.01742 0.01717 -0.99971 D45 1.31393 -0.00195 0.00000 -0.02336 -0.02343 1.29050 D46 -3.02751 0.00299 0.00000 0.01345 0.01351 -3.01400 D47 3.13482 0.00234 0.00000 0.02200 0.02169 -3.12668 D48 -0.81756 -0.00211 0.00000 -0.01878 -0.01891 -0.83647 D49 1.12419 0.00284 0.00000 0.01803 0.01803 1.14222 D50 1.10291 0.00276 0.00000 0.01805 0.01765 1.12056 D51 -2.84947 -0.00168 0.00000 -0.02274 -0.02294 -2.87241 D52 -0.90772 0.00326 0.00000 0.01408 0.01399 -0.89372 D53 -1.72207 0.00041 0.00000 -0.02537 -0.02539 -1.74746 D54 2.53197 0.00023 0.00000 -0.02015 -0.02025 2.51173 D55 0.46307 -0.00052 0.00000 -0.01903 -0.01929 0.44378 D56 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00043 D57 -2.09839 0.00001 0.00000 0.00934 0.00938 -2.08901 D58 2.15668 -0.00034 0.00000 0.00917 0.00932 2.16599 D59 2.09941 -0.00001 0.00000 -0.00940 -0.00945 2.08996 D60 0.00055 0.00000 0.00000 -0.00003 -0.00003 0.00052 D61 -2.02757 -0.00035 0.00000 -0.00020 -0.00010 -2.02767 D62 -2.15569 0.00034 0.00000 -0.00923 -0.00938 -2.16507 D63 2.02863 0.00035 0.00000 0.00014 0.00004 2.02867 D64 0.00052 0.00000 0.00000 -0.00003 -0.00003 0.00049 D65 -0.50824 0.00079 0.00000 0.02370 0.02384 -0.48441 D66 1.20945 0.00071 0.00000 0.02210 0.02220 1.23165 D67 1.72143 -0.00041 0.00000 0.02541 0.02543 1.74687 D68 -0.46373 0.00052 0.00000 0.01907 0.01932 -0.44441 D69 -2.53264 -0.00023 0.00000 0.02019 0.02028 -2.51236 D70 0.50851 -0.00079 0.00000 -0.02371 -0.02385 0.48467 D71 -1.20906 -0.00071 0.00000 -0.02209 -0.02219 -1.23125 D72 2.58757 0.00006 0.00000 0.00313 0.00322 2.59080 D73 -2.58748 -0.00006 0.00000 -0.00313 -0.00323 -2.59071 D74 -1.56442 -0.00246 0.00000 -0.00748 -0.00743 -1.57185 D75 -0.45628 -0.00258 0.00000 -0.01374 -0.01388 -0.47017 D76 0.45643 0.00257 0.00000 0.01372 0.01387 0.47030 D77 1.56457 0.00246 0.00000 0.00746 0.00741 1.57198 D78 1.98673 0.00038 0.00000 -0.00155 -0.00164 1.98509 D79 -2.08571 -0.00575 0.00000 -0.05531 -0.05563 -2.14134 D80 -0.05727 -0.00152 0.00000 -0.02046 -0.02050 -0.07777 D81 -1.98680 -0.00038 0.00000 0.00155 0.00164 -1.98515 D82 2.08568 0.00575 0.00000 0.05531 0.05563 2.14130 D83 0.05722 0.00152 0.00000 0.02046 0.02050 0.07771 D84 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D85 1.80690 0.00098 0.00000 -0.02198 -0.02167 1.78523 D86 -1.93351 -0.00478 0.00000 -0.01811 -0.01785 -1.95137 D87 -1.80613 -0.00098 0.00000 0.02187 0.02156 -1.78457 D88 0.00076 0.00000 0.00000 -0.00012 -0.00012 0.00064 D89 2.54353 -0.00576 0.00000 0.00376 0.00370 2.54723 D90 1.93344 0.00478 0.00000 0.01811 0.01786 1.95130 D91 -2.54286 0.00576 0.00000 -0.00387 -0.00381 -2.54667 D92 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D93 1.95612 0.00009 0.00000 -0.01347 -0.01344 1.94267 D94 -0.03611 -0.00082 0.00000 -0.01265 -0.01256 -0.04867 D95 -2.71117 0.00651 0.00000 0.00818 0.00843 -2.70274 D96 -1.95630 -0.00008 0.00000 0.01350 0.01347 -1.94282 D97 0.03625 0.00082 0.00000 0.01264 0.01255 0.04881 D98 2.71063 -0.00651 0.00000 -0.00812 -0.00837 2.70226 Item Value Threshold Converged? Maximum Force 0.015326 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121728 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.922548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072658 0.702258 -0.677989 2 6 0 -2.072357 -0.702919 -0.677813 3 6 0 -1.134836 -1.360217 0.107912 4 6 0 -1.135502 1.360211 0.107574 5 1 0 -2.657002 1.245862 -1.416331 6 1 0 -2.656433 -1.246974 -1.416029 7 1 0 -0.998691 -2.436036 0.006524 8 1 0 -0.999664 2.436021 0.005731 9 6 0 -0.710022 0.776244 1.435655 10 1 0 -1.412760 1.142405 2.202088 11 1 0 0.275715 1.170485 1.724010 12 6 0 -0.709969 -0.775673 1.435960 13 1 0 -1.413076 -1.141583 2.202172 14 1 0 0.275659 -1.169710 1.724953 15 6 0 2.384122 0.000230 0.350388 16 6 0 0.689504 0.695732 -1.003586 17 6 0 0.689471 -0.696116 -1.003163 18 1 0 2.236878 0.000548 1.437277 19 1 0 0.418947 1.382600 -1.785595 20 1 0 0.419341 -1.383320 -1.785047 21 1 0 3.445361 0.000194 0.067127 22 8 0 1.746825 -1.153637 -0.210422 23 8 0 1.746750 1.153763 -0.211081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405177 0.000000 3 C 2.398115 1.388651 0.000000 4 C 1.388622 2.398131 2.720428 0.000000 5 H 1.087251 2.164478 3.381118 2.156461 0.000000 6 H 2.164487 1.087246 2.156497 3.381126 2.492837 7 H 3.386865 2.150528 1.089129 3.800055 4.281459 8 H 2.150516 3.386863 3.800018 1.089124 2.487068 9 C 2.515897 2.917297 2.551045 1.511903 3.484982 10 H 2.987313 3.483406 3.275047 2.123983 3.827767 11 H 3.391709 3.846016 3.317511 2.154157 4.297471 12 C 2.917187 2.515836 1.511925 2.551017 4.001639 13 H 3.482833 2.986870 2.123946 3.274655 4.510079 14 H 3.846165 3.391808 2.154208 3.317799 4.929823 15 C 4.627449 4.627291 3.780566 3.781040 5.485055 16 C 2.781293 3.112913 2.964889 2.237600 3.416446 17 C 3.112964 2.780934 2.236875 2.965256 3.891127 18 H 4.851685 4.851596 3.871350 3.871658 5.800341 19 H 2.810293 3.432662 3.677316 2.449674 3.101050 20 H 3.432969 2.810245 2.449346 3.677841 4.063550 21 H 5.612186 5.611998 4.778137 4.778660 6.402435 22 O 4.272167 3.873985 2.906541 3.837755 5.158053 23 O 3.874240 4.272082 3.837367 2.907153 4.566633 6 7 8 9 10 6 H 0.000000 7 H 2.487093 0.000000 8 H 4.281441 4.872057 0.000000 9 C 4.001753 3.527675 2.209850 0.000000 10 H 4.510724 4.218672 2.582263 1.102422 0.000000 11 H 4.929650 4.192954 2.486092 1.100115 1.755078 12 C 3.484923 2.209854 3.527670 1.551917 2.181718 13 H 3.827326 2.582285 4.218355 2.181718 2.283988 14 H 4.297546 2.486071 4.193265 2.200454 2.902463 15 C 5.484792 4.182949 4.183524 3.369530 4.376034 16 C 3.890952 3.698418 2.626901 2.813370 3.859453 17 C 3.415987 2.626153 3.698827 3.173997 4.251256 18 H 5.800186 4.295685 4.296051 3.047282 3.899825 19 H 4.063151 4.450098 2.516147 3.466798 4.394822 20 H 3.100831 2.515702 4.450598 4.038824 5.062918 21 H 6.402115 5.068382 5.069050 4.443235 5.428080 22 O 4.566276 3.038005 4.524994 3.531304 4.590751 23 O 5.157854 4.524540 3.038746 2.981609 3.975679 11 12 13 14 15 11 H 0.000000 12 C 2.200472 0.000000 13 H 2.902812 1.102421 0.000000 14 H 2.340195 1.100111 1.755095 0.000000 15 C 2.775196 3.369554 4.376249 2.775573 0.000000 16 C 2.799355 3.174105 4.251289 3.331075 2.277872 17 C 3.330595 2.813198 3.859187 2.799669 2.277904 18 H 2.301549 3.047364 3.900218 2.301878 1.096818 19 H 3.518925 4.038689 5.062618 4.342668 3.214854 20 H 4.342353 3.466910 4.394782 3.519428 3.214756 21 H 3.763176 4.443247 5.428305 3.763519 1.098392 22 O 3.362697 2.981487 3.975643 2.431103 1.432503 23 O 2.430802 3.531421 4.590960 3.363162 1.432526 16 17 18 19 20 16 C 0.000000 17 C 1.391848 0.000000 18 H 2.972450 2.972468 0.000000 19 H 1.075420 2.237509 3.949918 0.000000 20 H 2.237438 1.075435 3.949925 2.765920 0.000000 21 H 3.037261 3.037319 1.826949 3.808256 3.808078 22 O 2.273148 1.398486 2.070558 3.267557 2.072296 23 O 1.398437 2.273167 2.070559 2.072323 3.267441 21 22 23 21 H 0.000000 22 O 2.072049 0.000000 23 O 2.072053 2.307400 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 2.068140 -0.702299 -0.708379 2 6 0 2.067870 0.702878 -0.708200 3 6 0 1.141770 1.360195 0.090940 4 6 0 1.142378 -1.360233 0.090595 5 1 0 2.641783 -1.245915 -1.455058 6 1 0 2.641267 1.246922 -1.454750 7 1 0 1.004201 2.436017 -0.008478 8 1 0 1.005067 -2.436040 -0.009282 9 6 0 0.736075 -0.776257 1.424663 10 1 0 1.449767 -1.142431 2.180900 11 1 0 -0.245417 -1.170479 1.727180 12 6 0 0.736056 0.775660 1.424968 13 1 0 1.450129 1.141556 2.180978 14 1 0 -0.245302 1.169716 1.728120 15 6 0 -2.373359 -0.000184 0.384055 16 6 0 -0.698422 -0.695719 -0.994176 17 6 0 -0.698356 0.696129 -0.993755 18 1 0 -2.210482 -0.000504 1.468712 19 1 0 -0.439166 -1.382593 -1.779999 20 1 0 -0.439499 1.383327 -1.779447 21 1 0 -3.438566 -0.000127 0.116102 22 8 0 -1.744179 1.153671 -0.185873 23 8 0 -1.744158 -1.153729 -0.186532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063215 1.0592178 0.9899686 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 656.2999958506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000001 -0.006234 0.000009 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) = -500.486812643 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.008256373 -0.006054665 0.001192145 2 6 -0.008263741 0.006047126 0.001196850 3 6 0.008639440 0.000588709 -0.003669791 4 6 0.008647344 -0.000585944 -0.003667170 5 1 0.000583006 0.000240636 -0.001145882 6 1 0.000580547 -0.000240410 -0.001145964 7 1 -0.002388585 -0.000225053 0.000482747 8 1 -0.002389418 0.000227483 0.000482541 9 6 -0.000205016 0.002877364 0.004855305 10 1 0.001506460 -0.000581910 -0.001408213 11 1 -0.003325611 0.000539981 -0.001797731 12 6 -0.000207562 -0.002875542 0.004858294 13 1 0.001508550 0.000581510 -0.001408259 14 1 -0.003323452 -0.000540838 -0.001800350 15 6 -0.007253382 -0.000002837 -0.007834472 16 6 -0.000819810 0.009561280 0.009119914 17 6 -0.000813074 -0.009562857 0.009117957 18 1 0.003957716 0.000000261 0.000137836 19 1 0.001637176 -0.002791629 -0.004254856 20 1 0.001634553 0.002793639 -0.004253092 21 1 0.000424446 0.000001524 0.003740939 22 8 0.004064461 0.005749324 -0.001401565 23 8 0.004062328 -0.005747150 -0.001397183 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562857 RMS 0.004103100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756337 RMS 0.001409223 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18899 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38924 Eigenvalues --- 0.40714 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.55590 -0.55564 0.18267 -0.18264 -0.14315 D95 R23 D85 D87 D15 1 0.14308 0.13455 0.11443 -0.11439 0.11015 RFO step: Lambda0=7.666247795D-04 Lambda=-3.69099819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752785 RMS(Int)= 0.00035370 Iteration 2 RMS(Cart)= 0.00034751 RMS(Int)= 0.00016672 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R2 2.62412 0.00576 0.00000 -0.00472 -0.00485 2.61926 R3 2.05461 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62417 0.00575 0.00000 -0.00476 -0.00489 2.61928 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R7 2.85712 0.00125 0.00000 0.00507 0.00512 2.86224 R8 4.22708 0.00084 0.00000 0.12865 0.12878 4.35586 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R10 2.85708 0.00125 0.00000 0.00510 0.00514 2.86223 R11 4.22845 0.00083 0.00000 0.12805 0.12819 4.35664 R12 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R13 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R14 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R15 4.34930 0.00153 0.00000 0.07390 0.07390 4.42319 R16 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R17 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R18 4.34992 0.00153 0.00000 0.07377 0.07377 4.42369 R19 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R20 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R21 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R22 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R23 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R24 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R25 2.64266 -0.00220 0.00000 -0.01143 -0.01142 2.63124 R26 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R27 2.64276 -0.00220 0.00000 -0.01149 -0.01149 2.63127 A1 2.06417 -0.00014 0.00000 0.00345 0.00333 2.06750 A2 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A3 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09915 A4 2.06411 -0.00015 0.00000 0.00347 0.00335 2.06746 A5 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A6 2.10599 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A7 2.09356 -0.00069 0.00000 -0.01167 -0.01210 2.08146 A8 2.09870 -0.00030 0.00000 0.00098 0.00121 2.09991 A9 1.70019 0.00292 0.00000 0.02256 0.02243 1.72262 A10 2.01367 0.00020 0.00000 0.00483 0.00493 2.01860 A11 1.71638 0.00018 0.00000 0.01632 0.01655 1.73293 A12 1.66326 -0.00130 0.00000 -0.02541 -0.02537 1.63789 A13 2.09358 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A14 2.09884 -0.00030 0.00000 0.00092 0.00115 2.10000 A15 1.69996 0.00292 0.00000 0.02265 0.02253 1.72249 A16 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A17 1.71648 0.00018 0.00000 0.01636 0.01659 1.73307 A18 1.66291 -0.00130 0.00000 -0.02529 -0.02525 1.63766 A19 1.87866 0.00009 0.00000 -0.00033 -0.00037 1.87829 A20 1.92196 -0.00001 0.00000 -0.00741 -0.00717 1.91479 A21 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A22 1.84410 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A23 1.90925 0.00015 0.00000 -0.00232 -0.00215 1.90709 A24 1.93722 0.00030 0.00000 0.01025 0.01011 1.94734 A25 2.15160 0.00000 0.00000 0.00508 0.00491 2.15650 A26 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A27 1.87858 0.00009 0.00000 -0.00032 -0.00036 1.87823 A28 1.92201 -0.00001 0.00000 -0.00741 -0.00716 1.91484 A29 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A30 1.93720 0.00030 0.00000 0.01025 0.01012 1.94732 A31 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A32 2.15127 0.00000 0.00000 0.00516 0.00498 2.15625 A33 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A34 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91641 A35 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A36 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A37 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A38 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.87213 -0.00033 0.00000 -0.00646 -0.00645 1.86568 A40 1.53703 0.00144 0.00000 0.00845 0.00795 1.54498 A41 1.81103 0.00234 0.00000 0.03137 0.03130 1.84233 A42 2.26388 -0.00235 0.00000 -0.03659 -0.03641 2.22747 A43 1.90432 -0.00095 0.00000 -0.00065 -0.00090 1.90343 A44 1.97480 0.00161 0.00000 0.02146 0.02097 1.99576 A45 1.87241 -0.00033 0.00000 -0.00660 -0.00658 1.86583 A46 1.53735 0.00144 0.00000 0.00825 0.00775 1.54511 A47 1.81103 0.00234 0.00000 0.03136 0.03128 1.84231 A48 2.26372 -0.00235 0.00000 -0.03650 -0.03632 2.22739 A49 1.90425 -0.00096 0.00000 -0.00061 -0.00085 1.90340 A50 1.97467 0.00161 0.00000 0.02152 0.02103 1.99571 A51 1.06656 -0.00019 0.00000 -0.00782 -0.00790 1.05866 A52 1.81110 -0.00015 0.00000 -0.00279 -0.00278 1.80831 A53 1.81118 -0.00015 0.00000 -0.00278 -0.00277 1.80841 A54 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A55 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 D1 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 -2.93780 0.00118 0.00000 0.03713 0.03729 -2.90051 D3 2.93780 -0.00118 0.00000 -0.03709 -0.03725 2.90054 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D5 2.96545 0.00042 0.00000 0.02226 0.02198 2.98743 D6 -0.60662 -0.00163 0.00000 0.00758 0.00746 -0.59915 D7 1.14836 -0.00144 0.00000 -0.00810 -0.00822 1.14014 D8 0.02899 0.00160 0.00000 0.05925 0.05907 0.08806 D9 2.74011 -0.00045 0.00000 0.04458 0.04456 2.78467 D10 -1.78810 -0.00026 0.00000 0.02889 0.02888 -1.75922 D11 -2.96572 -0.00042 0.00000 -0.02208 -0.02180 -2.98751 D12 0.60690 0.00163 0.00000 -0.00769 -0.00757 0.59933 D13 -1.14861 0.00144 0.00000 0.00819 0.00830 -1.14031 D14 -0.02934 -0.00160 0.00000 -0.05905 -0.05887 -0.08821 D15 -2.73991 0.00045 0.00000 -0.04466 -0.04464 -2.78455 D16 1.78777 0.00026 0.00000 -0.02878 -0.02877 1.75900 D17 -0.57616 -0.00147 0.00000 0.00849 0.00837 -0.56779 D18 1.53091 -0.00147 0.00000 0.00530 0.00525 1.53616 D19 -2.75007 -0.00157 0.00000 0.00080 0.00082 -2.74925 D20 2.97766 0.00069 0.00000 0.02612 0.02610 3.00377 D21 -1.19845 0.00070 0.00000 0.02292 0.02298 -1.17547 D22 0.80376 0.00059 0.00000 0.01843 0.01855 0.82231 D23 1.20016 0.00110 0.00000 0.01964 0.01942 1.21959 D24 -2.97595 0.00111 0.00000 0.01645 0.01630 -2.95965 D25 -0.97374 0.00100 0.00000 0.01195 0.01187 -0.96187 D26 0.99972 -0.00104 0.00000 -0.01175 -0.01160 0.98812 D27 -1.29050 0.00100 0.00000 0.02571 0.02576 -1.26474 D28 3.01404 -0.00118 0.00000 -0.00075 -0.00083 3.01321 D29 3.12669 -0.00097 0.00000 -0.01417 -0.01384 3.11285 D30 0.83648 0.00107 0.00000 0.02328 0.02352 0.85999 D31 -1.14217 -0.00111 0.00000 -0.00318 -0.00307 -1.14524 D32 -1.12052 -0.00101 0.00000 -0.01168 -0.01144 -1.13196 D33 2.87245 0.00103 0.00000 0.02578 0.02592 2.89837 D34 0.89380 -0.00115 0.00000 -0.00068 -0.00067 0.89313 D35 -1.53166 0.00147 0.00000 -0.00508 -0.00503 -1.53670 D36 2.74934 0.00157 0.00000 -0.00060 -0.00061 2.74873 D37 0.57545 0.00147 0.00000 -0.00828 -0.00816 0.56729 D38 1.19822 -0.00070 0.00000 -0.02297 -0.02304 1.17518 D39 -0.80396 -0.00059 0.00000 -0.01849 -0.01862 -0.82258 D40 -2.97785 -0.00069 0.00000 -0.02617 -0.02616 -3.00402 D41 2.97565 -0.00111 0.00000 -0.01640 -0.01626 2.95940 D42 0.97347 -0.00100 0.00000 -0.01192 -0.01184 0.96163 D43 -1.20042 -0.00110 0.00000 -0.01960 -0.01939 -1.21980 D44 -0.99971 0.00104 0.00000 0.01176 0.01162 -0.98809 D45 1.29050 -0.00100 0.00000 -0.02568 -0.02573 1.26477 D46 -3.01400 0.00118 0.00000 0.00076 0.00084 -3.01316 D47 -3.12668 0.00097 0.00000 0.01418 0.01385 -3.11283 D48 -0.83647 -0.00107 0.00000 -0.02325 -0.02349 -0.85997 D49 1.14222 0.00111 0.00000 0.00318 0.00308 1.14529 D50 1.12056 0.00101 0.00000 0.01168 0.01144 1.13200 D51 -2.87241 -0.00103 0.00000 -0.02576 -0.02591 -2.89832 D52 -0.89372 0.00115 0.00000 0.00068 0.00066 -0.89306 D53 -1.74746 -0.00017 0.00000 -0.02727 -0.02730 -1.77476 D54 2.51173 -0.00020 0.00000 -0.02303 -0.02314 2.48858 D55 0.44378 -0.00046 0.00000 -0.02544 -0.02567 0.41811 D56 0.00043 0.00000 0.00000 -0.00013 -0.00013 0.00031 D57 -2.08901 0.00004 0.00000 0.00194 0.00199 -2.08702 D58 2.16599 -0.00007 0.00000 -0.00213 -0.00204 2.16395 D59 2.08996 -0.00004 0.00000 -0.00221 -0.00226 2.08770 D60 0.00052 0.00000 0.00000 -0.00014 -0.00014 0.00038 D61 -2.02767 -0.00011 0.00000 -0.00422 -0.00417 -2.03184 D62 -2.16507 0.00007 0.00000 0.00188 0.00179 -2.16328 D63 2.02867 0.00011 0.00000 0.00395 0.00391 2.03258 D64 0.00049 0.00000 0.00000 -0.00012 -0.00012 0.00037 D65 -0.48441 0.00060 0.00000 0.03149 0.03147 -0.45293 D66 1.23165 0.00048 0.00000 0.02843 0.02843 1.26007 D67 1.74687 0.00017 0.00000 0.02743 0.02746 1.77433 D68 -0.44441 0.00046 0.00000 0.02560 0.02583 -0.41858 D69 -2.51236 0.00020 0.00000 0.02320 0.02331 -2.48905 D70 0.48467 -0.00060 0.00000 -0.03155 -0.03154 0.45313 D71 -1.23125 -0.00048 0.00000 -0.02848 -0.02848 -1.25972 D72 2.59080 0.00012 0.00000 0.00447 0.00451 2.59530 D73 -2.59071 -0.00012 0.00000 -0.00450 -0.00454 -2.59524 D74 -1.57185 -0.00082 0.00000 -0.00369 -0.00367 -1.57551 D75 -0.47017 -0.00106 0.00000 -0.01267 -0.01271 -0.48288 D76 0.47030 0.00106 0.00000 0.01261 0.01265 0.48296 D77 1.57198 0.00082 0.00000 0.00364 0.00361 1.57559 D78 1.98509 -0.00028 0.00000 -0.02236 -0.02238 1.96271 D79 -2.14134 -0.00278 0.00000 -0.06249 -0.06255 -2.20389 D80 -0.07777 -0.00102 0.00000 -0.04303 -0.04320 -0.12097 D81 -1.98515 0.00027 0.00000 0.02240 0.02242 -1.96274 D82 2.14130 0.00278 0.00000 0.06251 0.06258 2.20388 D83 0.07771 0.00102 0.00000 0.04306 0.04323 0.12095 D84 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D85 1.78523 0.00053 0.00000 -0.01279 -0.01275 1.77248 D86 -1.95137 -0.00209 0.00000 -0.03279 -0.03261 -1.98398 D87 -1.78457 -0.00053 0.00000 0.01240 0.01236 -1.77221 D88 0.00064 0.00000 0.00000 -0.00039 -0.00038 0.00026 D89 2.54723 -0.00262 0.00000 -0.02039 -0.02024 2.52699 D90 1.95130 0.00209 0.00000 0.03284 0.03266 1.98396 D91 -2.54667 0.00262 0.00000 0.02005 0.01991 -2.52676 D92 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D93 1.94267 -0.00021 0.00000 -0.01918 -0.01911 1.92357 D94 -0.04867 -0.00057 0.00000 -0.02688 -0.02690 -0.07557 D95 -2.70274 0.00289 0.00000 0.01013 0.01065 -2.69209 D96 -1.94282 0.00021 0.00000 0.01924 0.01916 -1.92366 D97 0.04881 0.00057 0.00000 0.02680 0.02681 0.07562 D98 2.70226 -0.00289 0.00000 -0.00987 -0.01038 2.69188 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117925 0.001800 NO RMS Displacement 0.027486 0.001200 NO Predicted change in Energy=-1.625204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111700 0.703189 -0.658643 2 6 0 -2.111458 -0.703866 -0.658424 3 6 0 -1.169760 -1.364036 0.115236 4 6 0 -1.170265 1.363965 0.114805 5 1 0 -2.677308 1.243711 -1.415103 6 1 0 -2.676843 -1.244822 -1.414739 7 1 0 -1.061094 -2.443048 0.015822 8 1 0 -1.061942 2.442974 0.014972 9 6 0 -0.721246 0.779395 1.437963 10 1 0 -1.410698 1.142147 2.212911 11 1 0 0.261890 1.182357 1.705334 12 6 0 -0.721188 -0.778860 1.438288 13 1 0 -1.410905 -1.141338 2.213128 14 1 0 0.261885 -1.181621 1.706190 15 6 0 2.415274 0.000255 0.342057 16 6 0 0.731410 0.693716 -1.002972 17 6 0 0.731456 -0.694030 -1.002619 18 1 0 2.263319 0.000524 1.429270 19 1 0 0.454953 1.350973 -1.810088 20 1 0 0.455234 -1.351653 -1.809522 21 1 0 3.488931 0.000259 0.109477 22 8 0 1.797891 -1.148429 -0.231231 23 8 0 1.797769 1.148605 -0.231798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399908 1.386062 0.000000 4 C 1.386055 2.399928 2.728001 0.000000 5 H 1.088259 2.164672 3.378607 2.150874 0.000000 6 H 2.164674 1.088258 2.150892 3.378617 2.488533 7 H 3.384890 2.140707 1.089018 3.809865 4.272223 8 H 2.140701 3.384900 3.809855 1.089018 2.468350 9 C 2.516928 2.920204 2.558332 1.514625 3.490237 10 H 2.988296 3.484737 3.277078 2.123455 3.844100 11 H 3.384069 3.844213 3.325981 2.147983 4.287164 12 C 2.920122 2.516878 1.514633 2.558315 4.007373 13 H 3.484316 2.987970 2.123416 3.276799 4.522863 14 H 3.844327 3.384140 2.148026 3.326194 4.925805 15 C 4.689244 4.689142 3.842552 3.842842 5.528850 16 C 2.863901 3.186511 3.016485 2.305434 3.477313 17 C 3.186547 2.863692 2.305023 3.016708 3.942671 18 H 4.898358 4.898296 3.921064 3.921261 5.834875 19 H 2.886721 3.483556 3.703760 2.519269 3.158888 20 H 3.483683 2.886618 2.519018 3.704033 4.087089 21 H 5.696594 5.696474 4.854352 4.854671 6.472481 22 O 4.346961 3.957668 2.995576 3.904076 5.210689 23 O 3.957845 4.346920 3.903847 2.995954 4.629856 6 7 8 9 10 6 H 0.000000 7 H 2.468379 0.000000 8 H 4.272214 4.886022 0.000000 9 C 4.007458 3.538661 2.215507 0.000000 10 H 4.523338 4.219366 2.577734 1.098853 0.000000 11 H 4.925668 4.212874 2.489781 1.095638 1.748371 12 C 3.490196 2.215506 3.538665 1.558255 2.183056 13 H 3.843791 2.577784 4.219117 2.183054 2.283485 14 H 4.287227 2.489743 4.213125 2.209994 2.907610 15 C 5.528672 4.261608 4.262029 3.412598 4.409317 16 C 3.942547 3.753706 2.704113 2.841780 3.889939 17 C 3.477027 2.703613 3.754006 3.199651 4.277851 18 H 5.834765 4.361262 4.361555 3.084532 3.926295 19 H 4.086881 4.475147 2.612333 3.501425 4.439457 20 H 3.158666 2.611949 4.475465 4.058524 5.087308 21 H 6.472266 5.165390 5.165872 4.483025 5.452954 22 O 4.629603 3.148154 4.597546 3.584516 4.638492 23 O 5.210565 4.597215 3.148688 3.044643 4.033721 11 12 13 14 15 11 H 0.000000 12 C 2.210006 0.000000 13 H 2.907861 1.098852 0.000000 14 H 2.363978 1.095637 1.748381 0.000000 15 C 2.809440 3.412644 4.409511 2.809764 0.000000 16 C 2.791800 3.199730 4.277878 3.328198 2.263932 17 C 3.327813 2.841725 3.889836 2.792112 2.263941 18 H 2.340653 3.084607 3.926602 2.340916 1.097781 19 H 3.524755 4.058502 5.087171 4.337686 3.209210 20 H 4.337373 3.501475 4.439416 3.525127 3.209160 21 H 3.789183 4.483064 5.453163 3.789480 1.098559 22 O 3.397373 3.044607 4.033771 2.472653 1.424534 23 O 2.472357 3.584613 4.638652 3.397747 1.424545 16 17 18 19 20 16 C 0.000000 17 C 1.387747 0.000000 18 H 2.956867 2.956873 0.000000 19 H 1.076964 2.215964 3.948081 0.000000 20 H 2.215926 1.076967 3.948079 2.702626 0.000000 21 H 3.053252 3.053271 1.801105 3.835907 3.835823 22 O 2.264169 1.392408 2.072192 3.247042 2.082073 23 O 1.392391 2.264176 2.072191 2.082092 3.246983 21 22 23 21 H 0.000000 22 O 2.072482 0.000000 23 O 2.072485 2.297033 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 2.103670 -0.703344 -0.716523 2 6 0 2.103504 0.703711 -0.716403 3 6 0 1.183364 1.363986 0.082690 4 6 0 1.183721 -1.364015 0.082449 5 1 0 2.648337 -1.243951 -1.488138 6 1 0 2.648006 1.244582 -1.487948 7 1 0 1.072072 2.442997 -0.013795 8 1 0 1.072654 -2.443025 -0.014301 9 6 0 0.771110 -0.779324 1.417356 10 1 0 1.481494 -1.142055 2.173173 11 1 0 -0.204360 -1.182216 1.711563 12 6 0 0.771139 0.778931 1.417566 13 1 0 1.481821 1.141430 2.173213 14 1 0 -0.204214 1.181762 1.712241 15 6 0 -2.394188 -0.000103 0.407639 16 6 0 -0.747799 -0.693750 -0.982917 17 6 0 -0.747766 0.693997 -0.982667 18 1 0 -2.212536 -0.000300 1.490287 19 1 0 -0.493565 -1.351080 -1.797247 20 1 0 -0.493697 1.351545 -1.796875 21 1 0 -3.473807 -0.000068 0.204529 22 8 0 -1.792667 1.148507 -0.182416 23 8 0 -1.792675 -1.148526 -0.182814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097627 1.0247907 0.9593767 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 652.1163599970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000039 -0.005302 0.000013 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) = -500.488546738 A.U. after 13 cycles NFock= 13 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 -0.001318464 -0.000250962 -0.000000540 2 6 -0.001322100 0.000251790 -0.000002770 3 6 0.000989822 -0.000059870 -0.000511434 4 6 0.000989275 0.000056801 -0.000512675 5 1 -0.000001365 -0.000008963 -0.000053762 6 1 -0.000002090 0.000008946 -0.000053215 7 1 -0.000297150 -0.000081963 0.000329031 8 1 -0.000295590 0.000081650 0.000328135 9 6 -0.000470362 -0.000035449 0.000446835 10 1 0.000004253 -0.000012623 0.000041393 11 1 -0.000232711 0.000223317 -0.000408396 12 6 -0.000470448 0.000036830 0.000448970 13 1 0.000005535 0.000012728 0.000042270 14 1 -0.000232281 -0.000223395 -0.000411216 15 6 0.000131835 0.000000141 -0.000640803 16 6 -0.000533135 0.001380352 0.001107739 17 6 -0.000533702 -0.001380092 0.001107176 18 1 0.000254668 -0.000000211 0.000345308 19 1 0.000291028 -0.000357020 -0.000551760 20 1 0.000290100 0.000357057 -0.000553296 21 1 0.000049581 0.000000387 0.000215454 22 8 0.001353351 0.000041883 -0.000356231 23 8 0.001349947 -0.000041333 -0.000356213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380352 RMS 0.000543016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013632 RMS 0.000248934 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 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 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 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D98 1 -0.55816 -0.55799 -0.17999 0.17997 -0.14544 D95 R23 D87 D85 D12 1 0.14543 0.13255 -0.11203 0.11201 0.10535 RFO step: Lambda0=3.110900047D-06 Lambda=-2.23812050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856794 RMS(Int)= 0.00007651 Iteration 2 RMS(Cart)= 0.00006848 RMS(Int)= 0.00004344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61926 0.00101 0.00000 0.00049 0.00048 2.61975 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61928 0.00101 0.00000 0.00044 0.00044 2.61971 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R7 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R8 4.35586 0.00064 0.00000 0.02399 0.02402 4.37988 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00076 0.00073 2.86295 R11 4.35664 0.00064 0.00000 0.02284 0.02287 4.37951 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R13 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R14 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R15 4.42319 0.00052 0.00000 0.00016 0.00014 4.42334 R16 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R18 4.42369 0.00052 0.00000 -0.00034 -0.00035 4.42334 R19 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R20 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R22 2.69200 -0.00013 0.00000 0.00077 0.00074 2.69274 R23 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R25 2.63124 0.00053 0.00000 0.00108 0.00115 2.63238 R26 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R27 2.63127 0.00053 0.00000 0.00099 0.00105 2.63232 A1 2.06750 -0.00010 0.00000 0.00023 0.00022 2.06772 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09915 0.00007 0.00000 0.00011 0.00011 2.09927 A4 2.06746 -0.00010 0.00000 0.00030 0.00030 2.06776 A5 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A6 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A7 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A8 2.09991 -0.00011 0.00000 -0.00054 -0.00055 2.09936 A9 1.72262 0.00058 0.00000 0.00428 0.00429 1.72692 A10 2.01860 0.00000 0.00000 -0.00180 -0.00179 2.01681 A11 1.73293 0.00002 0.00000 0.00632 0.00631 1.73925 A12 1.63789 -0.00025 0.00000 -0.00376 -0.00378 1.63411 A13 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A14 2.10000 -0.00011 0.00000 -0.00068 -0.00068 2.09932 A15 1.72249 0.00058 0.00000 0.00450 0.00452 1.72701 A16 2.01861 0.00000 0.00000 -0.00185 -0.00184 2.01678 A17 1.73307 0.00002 0.00000 0.00626 0.00626 1.73932 A18 1.63766 -0.00025 0.00000 -0.00346 -0.00348 1.63418 A19 1.87829 -0.00003 0.00000 0.00155 0.00157 1.87985 A20 1.91479 0.00000 0.00000 -0.00490 -0.00493 1.90986 A21 1.96724 0.00007 0.00000 0.00051 0.00051 1.96776 A22 1.84366 0.00003 0.00000 0.00029 0.00031 1.84396 A23 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A24 1.94734 -0.00006 0.00000 0.00252 0.00252 1.94986 A25 2.15650 0.00021 0.00000 -0.00171 -0.00174 2.15477 A26 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A27 1.87823 -0.00003 0.00000 0.00163 0.00164 1.87987 A28 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A29 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A30 1.94732 -0.00006 0.00000 0.00254 0.00254 1.94986 A31 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A32 2.15625 0.00021 0.00000 -0.00145 -0.00147 2.15478 A33 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A34 1.91641 -0.00023 0.00000 0.00257 0.00269 1.91910 A35 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A36 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A37 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A38 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A39 1.86568 -0.00010 0.00000 -0.00132 -0.00133 1.86435 A40 1.54498 0.00016 0.00000 0.00015 0.00011 1.54510 A41 1.84233 0.00054 0.00000 0.01949 0.01952 1.86186 A42 2.22747 -0.00024 0.00000 -0.00803 -0.00803 2.21944 A43 1.90343 -0.00017 0.00000 -0.00085 -0.00096 1.90246 A44 1.99576 0.00010 0.00000 -0.00084 -0.00091 1.99485 A45 1.86583 -0.00010 0.00000 -0.00157 -0.00157 1.86425 A46 1.54511 0.00016 0.00000 -0.00017 -0.00021 1.54490 A47 1.84231 0.00054 0.00000 0.01946 0.01950 1.86181 A48 2.22739 -0.00024 0.00000 -0.00786 -0.00786 2.21953 A49 1.90340 -0.00017 0.00000 -0.00076 -0.00087 1.90253 A50 1.99571 0.00010 0.00000 -0.00074 -0.00080 1.99491 A51 1.05866 -0.00018 0.00000 0.00263 0.00262 1.06128 A52 1.80831 0.00013 0.00000 0.01434 0.01430 1.82261 A53 1.80841 0.00013 0.00000 0.01425 0.01421 1.82261 A54 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A55 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 D1 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00009 D2 -2.90051 0.00009 0.00000 0.00134 0.00134 -2.89917 D3 2.90054 -0.00009 0.00000 -0.00126 -0.00126 2.89928 D4 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D5 2.98743 0.00015 0.00000 0.00883 0.00882 2.99625 D6 -0.59915 -0.00025 0.00000 0.00027 0.00028 -0.59887 D7 1.14014 -0.00022 0.00000 -0.00122 -0.00123 1.13891 D8 0.08806 0.00025 0.00000 0.01031 0.01030 0.09836 D9 2.78467 -0.00015 0.00000 0.00175 0.00176 2.78642 D10 -1.75922 -0.00012 0.00000 0.00025 0.00025 -1.75898 D11 -2.98751 -0.00015 0.00000 -0.00864 -0.00864 -2.99615 D12 0.59933 0.00025 0.00000 -0.00061 -0.00061 0.59872 D13 -1.14031 0.00022 0.00000 0.00135 0.00135 -1.13895 D14 -0.08821 -0.00025 0.00000 -0.00998 -0.00998 -0.09819 D15 -2.78455 0.00015 0.00000 -0.00195 -0.00196 -2.78651 D16 1.75900 0.00012 0.00000 0.00000 0.00001 1.75901 D17 -0.56779 -0.00029 0.00000 0.00069 0.00069 -0.56710 D18 1.53616 -0.00027 0.00000 0.00213 0.00213 1.53830 D19 -2.74925 -0.00025 0.00000 0.00078 0.00079 -2.74846 D20 3.00377 0.00011 0.00000 0.00818 0.00818 3.01195 D21 -1.17547 0.00012 0.00000 0.00962 0.00962 -1.16584 D22 0.82231 0.00014 0.00000 0.00827 0.00828 0.83059 D23 1.21959 0.00022 0.00000 0.00330 0.00331 1.22290 D24 -2.95965 0.00023 0.00000 0.00474 0.00475 -2.95489 D25 -0.96187 0.00025 0.00000 0.00339 0.00341 -0.95846 D26 0.98812 -0.00011 0.00000 -0.00179 -0.00179 0.98633 D27 -1.26474 0.00010 0.00000 0.00700 0.00700 -1.25774 D28 3.01321 -0.00010 0.00000 0.00585 0.00584 3.01904 D29 3.11285 0.00001 0.00000 0.00053 0.00055 3.11340 D30 0.85999 0.00022 0.00000 0.00932 0.00934 0.86934 D31 -1.14524 0.00002 0.00000 0.00817 0.00818 -1.13707 D32 -1.13196 -0.00004 0.00000 -0.00114 -0.00113 -1.13309 D33 2.89837 0.00017 0.00000 0.00765 0.00766 2.90603 D34 0.89313 -0.00003 0.00000 0.00650 0.00650 0.89963 D35 -1.53670 0.00027 0.00000 -0.00146 -0.00146 -1.53815 D36 2.74873 0.00025 0.00000 -0.00013 -0.00013 2.74859 D37 0.56729 0.00029 0.00000 -0.00005 -0.00005 0.56724 D38 1.17518 -0.00012 0.00000 -0.00944 -0.00944 1.16574 D39 -0.82258 -0.00014 0.00000 -0.00811 -0.00812 -0.83070 D40 -3.00402 -0.00011 0.00000 -0.00804 -0.00804 -3.01205 D41 2.95940 -0.00023 0.00000 -0.00448 -0.00449 2.95490 D42 0.96163 -0.00025 0.00000 -0.00315 -0.00317 0.95846 D43 -1.21980 -0.00022 0.00000 -0.00308 -0.00309 -1.22289 D44 -0.98809 0.00011 0.00000 0.00177 0.00177 -0.98632 D45 1.26477 -0.00010 0.00000 -0.00703 -0.00703 1.25774 D46 -3.01316 0.00010 0.00000 -0.00590 -0.00588 -3.01903 D47 -3.11283 -0.00001 0.00000 -0.00058 -0.00059 -3.11342 D48 -0.85997 -0.00022 0.00000 -0.00937 -0.00940 -0.86936 D49 1.14529 -0.00002 0.00000 -0.00824 -0.00825 1.13705 D50 1.13200 0.00004 0.00000 0.00108 0.00107 1.13308 D51 -2.89832 -0.00017 0.00000 -0.00771 -0.00773 -2.90605 D52 -0.89306 0.00003 0.00000 -0.00658 -0.00658 -0.89964 D53 -1.77476 -0.00015 0.00000 -0.00464 -0.00460 -1.77936 D54 2.48858 -0.00013 0.00000 -0.00423 -0.00421 2.48437 D55 0.41811 -0.00011 0.00000 -0.00581 -0.00578 0.41233 D56 0.00031 0.00000 0.00000 -0.00037 -0.00037 -0.00006 D57 -2.08702 0.00000 0.00000 -0.00276 -0.00277 -2.08979 D58 2.16395 0.00000 0.00000 -0.00458 -0.00461 2.15934 D59 2.08770 0.00000 0.00000 0.00193 0.00195 2.08965 D60 0.00038 0.00000 0.00000 -0.00045 -0.00045 -0.00008 D61 -2.03184 0.00000 0.00000 -0.00228 -0.00229 -2.03413 D62 -2.16328 0.00000 0.00000 0.00380 0.00382 -2.15945 D63 2.03258 0.00000 0.00000 0.00141 0.00142 2.03401 D64 0.00037 0.00000 0.00000 -0.00042 -0.00042 -0.00005 D65 -0.45293 0.00014 0.00000 0.00665 0.00663 -0.44631 D66 1.26007 0.00019 0.00000 0.01595 0.01596 1.27604 D67 1.77433 0.00016 0.00000 0.00515 0.00511 1.77944 D68 -0.41858 0.00011 0.00000 0.00635 0.00633 -0.41225 D69 -2.48905 0.00013 0.00000 0.00479 0.00477 -2.48428 D70 0.45313 -0.00014 0.00000 -0.00689 -0.00686 0.44627 D71 -1.25972 -0.00019 0.00000 -0.01633 -0.01635 -1.27607 D72 2.59530 0.00007 0.00000 -0.00348 -0.00355 2.59175 D73 -2.59524 -0.00007 0.00000 0.00346 0.00352 -2.59172 D74 -1.57551 -0.00002 0.00000 -0.00405 -0.00405 -1.57956 D75 -0.48288 -0.00017 0.00000 0.00289 0.00303 -0.47985 D76 0.48296 0.00017 0.00000 -0.00297 -0.00311 0.47985 D77 1.57559 0.00002 0.00000 0.00397 0.00397 1.57956 D78 1.96271 -0.00043 0.00000 -0.03477 -0.03473 1.92797 D79 -2.20389 -0.00038 0.00000 -0.03703 -0.03698 -2.24087 D80 -0.12097 -0.00025 0.00000 -0.03838 -0.03840 -0.15937 D81 -1.96274 0.00043 0.00000 0.03486 0.03482 -1.92792 D82 2.20388 0.00038 0.00000 0.03708 0.03703 2.24091 D83 0.12095 0.00025 0.00000 0.03845 0.03847 0.15942 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 1.77248 0.00001 0.00000 -0.00525 -0.00526 1.76722 D86 -1.98398 -0.00049 0.00000 -0.02148 -0.02149 -2.00547 D87 -1.77221 -0.00001 0.00000 0.00467 0.00468 -1.76753 D88 0.00026 0.00000 0.00000 -0.00057 -0.00057 -0.00031 D89 2.52699 -0.00050 0.00000 -0.01680 -0.01680 2.51019 D90 1.98396 0.00049 0.00000 0.02157 0.02158 2.00554 D91 -2.52676 0.00050 0.00000 0.01634 0.01633 -2.51043 D92 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D93 1.92357 -0.00006 0.00000 -0.01613 -0.01607 1.90749 D94 -0.07557 -0.00013 0.00000 -0.02408 -0.02409 -0.09966 D95 -2.69209 0.00041 0.00000 -0.00684 -0.00680 -2.69889 D96 -1.92366 0.00006 0.00000 0.01621 0.01616 -1.90750 D97 0.07562 0.00013 0.00000 0.02392 0.02393 0.09954 D98 2.69188 -0.00041 0.00000 0.00727 0.00724 2.69912 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043409 0.001800 NO RMS Displacement 0.008554 0.001200 NO Predicted change in Energy=-1.122129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119112 0.703705 -0.656271 2 6 0 -2.118978 -0.704347 -0.655979 3 6 0 -1.176575 -1.365022 0.116804 4 6 0 -1.176733 1.364842 0.116178 5 1 0 -2.684692 1.243656 -1.413235 6 1 0 -2.684445 -1.244716 -1.412733 7 1 0 -1.074471 -2.445189 0.022524 8 1 0 -1.074893 2.445002 0.021518 9 6 0 -0.726488 0.779439 1.438992 10 1 0 -1.413502 1.142212 2.216184 11 1 0 0.256871 1.184974 1.701065 12 6 0 -0.726351 -0.778986 1.439328 13 1 0 -1.413244 -1.141542 2.216731 14 1 0 0.257097 -1.184236 1.701526 15 6 0 2.426966 0.000314 0.339054 16 6 0 0.739832 0.694307 -1.001019 17 6 0 0.740023 -0.694525 -1.000769 18 1 0 2.256763 0.000506 1.424517 19 1 0 0.460665 1.344909 -1.812995 20 1 0 0.460803 -1.345570 -1.812362 21 1 0 3.504552 0.000359 0.127825 22 8 0 1.820862 -1.147907 -0.248056 23 8 0 1.820654 1.148180 -0.248512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401177 1.386293 0.000000 4 C 1.386311 2.401166 2.729864 0.000000 5 H 1.088312 2.165222 3.379444 2.151216 0.000000 6 H 2.165220 1.088314 2.151192 3.379432 2.488373 7 H 3.386380 2.140535 1.089070 3.812554 4.273382 8 H 2.140539 3.386373 3.812572 1.089072 2.468441 9 C 2.516995 2.920540 2.559194 1.515010 3.490739 10 H 2.990180 3.486660 3.278682 2.125006 3.846934 11 H 3.381412 3.843156 3.326729 2.144630 4.284285 12 C 2.920564 2.517001 1.514996 2.559212 4.007905 13 H 3.486736 2.990261 2.125006 3.278753 4.525749 14 H 3.843162 3.381399 2.144631 3.326709 4.924482 15 C 4.706618 4.706617 3.859928 3.859826 5.544859 16 C 2.879670 3.201263 3.027042 2.317535 3.492717 17 C 3.201309 2.879734 2.317732 3.026965 3.956684 18 H 4.896167 4.896162 3.919514 3.919446 5.832344 19 H 2.899034 3.491804 3.707884 2.530450 3.172275 20 H 3.491709 2.898906 2.530427 3.707711 4.093596 21 H 5.721460 5.721456 4.876201 4.876103 6.498261 22 O 4.372471 3.985660 3.027356 3.928378 5.232326 23 O 3.985672 4.372481 3.928488 3.027254 4.654442 6 7 8 9 10 6 H 0.000000 7 H 2.468423 0.000000 8 H 4.273377 4.890191 0.000000 9 C 4.007884 3.539167 2.214660 0.000000 10 H 4.525678 4.218594 2.574583 1.098917 0.000000 11 H 4.924476 4.215217 2.486391 1.095507 1.748520 12 C 3.490743 2.214669 3.539175 1.558425 2.183273 13 H 3.847026 2.574648 4.218618 2.183273 2.283754 14 H 4.284266 2.486388 4.215209 2.211873 2.910006 15 C 5.544851 4.282609 4.282562 3.429457 4.424561 16 C 3.956639 3.767728 2.720982 2.847982 3.897161 17 C 3.492765 2.721092 3.767707 3.205567 4.284864 18 H 5.832332 4.363958 4.363931 3.083300 3.924421 19 H 4.093663 4.482255 2.633169 3.507779 4.448356 20 H 3.172138 2.633065 4.482177 4.061604 5.092274 21 H 6.498247 5.192230 5.192196 4.497536 5.463729 22 O 4.654421 3.184196 4.622452 3.612449 4.666716 23 O 5.232330 4.622500 3.184156 3.077592 4.066267 11 12 13 14 15 11 H 0.000000 12 C 2.211870 0.000000 13 H 2.909961 1.098920 0.000000 14 H 2.369210 1.095511 1.748513 0.000000 15 C 2.822730 3.429478 4.424558 2.822732 0.000000 16 C 2.788416 3.205555 4.284857 3.326516 2.263591 17 C 3.326538 2.848063 3.897268 2.788447 2.263560 18 H 2.340729 3.083310 3.924390 2.340730 1.098725 19 H 3.523596 4.061717 5.092413 4.334729 3.210233 20 H 4.334674 3.507683 4.448288 3.523483 3.210263 21 H 3.798135 4.497551 5.463716 3.798127 1.098094 22 O 3.418695 3.077606 4.066283 2.499510 1.424947 23 O 2.499524 3.612479 4.666728 3.418702 1.424937 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943750 2.943736 0.000000 19 H 1.077276 2.212926 3.938892 0.000000 20 H 2.212969 1.077268 3.938880 2.690479 0.000000 21 H 3.065865 3.065813 1.799552 3.852252 3.852305 22 O 2.264803 1.392963 2.075178 3.242423 2.082278 23 O 1.392997 2.264777 2.075180 2.082278 3.242469 21 22 23 21 H 0.000000 22 O 2.072346 0.000000 23 O 2.072351 2.296088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110566 -0.704098 -0.723600 2 6 0 2.110582 0.703955 -0.723683 3 6 0 1.194106 1.364937 0.079426 4 6 0 1.193974 -1.364928 0.079533 5 1 0 2.650952 -1.244312 -1.498567 6 1 0 2.650967 1.244060 -1.498729 7 1 0 1.089071 2.445089 -0.011745 8 1 0 1.088976 -2.445102 -0.011443 9 6 0 0.787433 -0.779123 1.416249 10 1 0 1.499541 -1.141763 2.170579 11 1 0 -0.186839 -1.184482 1.710555 12 6 0 0.787460 0.779302 1.416169 13 1 0 1.499527 1.141991 2.170518 14 1 0 -0.186815 1.184727 1.710383 15 6 0 -2.400337 0.000048 0.420160 16 6 0 -0.758149 -0.694484 -0.974360 17 6 0 -0.758194 0.694348 -0.974480 18 1 0 -2.194611 0.000127 1.499454 19 1 0 -0.505838 -1.345333 -1.794883 20 1 0 -0.505689 1.345146 -1.794972 21 1 0 -3.484274 0.000062 0.244401 22 8 0 -1.813709 1.148047 -0.186831 23 8 0 -1.813743 -1.148040 -0.186673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093575 1.0139440 0.9497337 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 650.6371759573 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000100 -0.002109 0.000022 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) = -500.488665600 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000045265 0.000064741 0.000007425 2 6 0.000035163 -0.000063299 0.000006399 3 6 -0.000346988 0.000043753 -0.000028156 4 6 -0.000357827 -0.000048101 -0.000023966 5 1 -0.000015519 0.000007432 0.000024293 6 1 -0.000016181 -0.000007104 0.000024975 7 1 0.000032523 0.000005723 0.000012888 8 1 0.000036597 -0.000006409 0.000009902 9 6 0.000000482 -0.000013527 0.000013134 10 1 -0.000023577 -0.000003082 -0.000048084 11 1 0.000010553 -0.000089084 0.000077860 12 6 0.000000502 0.000014803 0.000017681 13 1 -0.000023661 0.000003353 -0.000048514 14 1 0.000008949 0.000089462 0.000075531 15 6 0.000090336 0.000000426 -0.000598461 16 6 0.000291283 -0.000244061 0.000050501 17 6 0.000273636 0.000242966 0.000054969 18 1 -0.000194730 -0.000000204 -0.000110976 19 1 -0.000053841 0.000006806 0.000048316 20 1 -0.000048718 -0.000006185 0.000043754 21 1 -0.000070216 0.000000815 -0.000028718 22 8 0.000165231 0.000157331 0.000209532 23 8 0.000160739 -0.000156555 0.000209713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598461 RMS 0.000132471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321649 RMS 0.000061738 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33282 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40969 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56362 -0.56308 0.17305 -0.17295 -0.14706 D95 R23 D85 D87 D12 1 0.14696 0.13291 0.11395 -0.11383 0.10525 RFO step: Lambda0=2.374732601D-06 Lambda=-7.92751154D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185953 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61975 -0.00006 0.00000 0.00037 0.00037 2.62012 R3 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R4 2.61971 -0.00006 0.00000 0.00048 0.00048 2.62019 R5 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86293 -0.00003 0.00000 0.00031 0.00031 2.86323 R8 4.37988 0.00024 0.00000 -0.00320 -0.00320 4.37668 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86318 R11 4.37951 0.00024 0.00000 -0.00156 -0.00156 4.37795 R12 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R13 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42334 0.00003 0.00000 0.01170 0.01170 4.43504 R16 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R17 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R18 4.42334 0.00003 0.00000 0.01163 0.01163 4.43497 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R22 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R25 2.63238 -0.00001 0.00000 -0.00027 -0.00027 2.63212 R26 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R27 2.63232 -0.00001 0.00000 -0.00007 -0.00007 2.63225 A1 2.06772 -0.00002 0.00000 -0.00016 -0.00016 2.06756 A2 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A3 2.09927 0.00000 0.00000 0.00006 0.00006 2.09933 A4 2.06776 -0.00002 0.00000 -0.00028 -0.00028 2.06747 A5 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A6 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A7 2.08077 -0.00001 0.00000 -0.00008 -0.00008 2.08069 A8 2.09936 0.00002 0.00000 -0.00041 -0.00041 2.09895 A9 1.72692 0.00007 0.00000 0.00062 0.00063 1.72754 A10 2.01681 -0.00001 0.00000 -0.00045 -0.00045 2.01636 A11 1.73925 -0.00002 0.00000 0.00050 0.00050 1.73975 A12 1.63411 -0.00007 0.00000 0.00101 0.00101 1.63512 A13 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A14 2.09932 0.00002 0.00000 -0.00024 -0.00024 2.09908 A15 1.72701 0.00007 0.00000 0.00028 0.00029 1.72729 A16 2.01678 -0.00001 0.00000 -0.00036 -0.00036 2.01641 A17 1.73932 -0.00002 0.00000 0.00043 0.00043 1.73975 A18 1.63418 -0.00006 0.00000 0.00067 0.00067 1.63485 A19 1.87985 -0.00001 0.00000 -0.00018 -0.00018 1.87968 A20 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A21 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A22 1.84396 0.00003 0.00000 0.00034 0.00035 1.84431 A23 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A24 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A25 2.15477 0.00002 0.00000 0.00108 0.00107 2.15584 A26 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A27 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A28 1.90987 0.00000 0.00000 0.00060 0.00060 1.91048 A29 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A30 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A31 1.84395 0.00003 0.00000 0.00039 0.00039 1.84434 A32 2.15478 0.00002 0.00000 0.00104 0.00103 2.15581 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A34 1.91910 -0.00013 0.00000 -0.00108 -0.00108 1.91801 A35 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91797 A36 1.91578 -0.00001 0.00000 0.00040 0.00040 1.91618 A37 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A38 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A39 1.86435 -0.00002 0.00000 -0.00024 -0.00024 1.86411 A40 1.54510 -0.00007 0.00000 -0.00062 -0.00062 1.54448 A41 1.86186 0.00011 0.00000 0.00294 0.00294 1.86479 A42 2.21944 0.00003 0.00000 -0.00087 -0.00087 2.21857 A43 1.90246 -0.00002 0.00000 -0.00016 -0.00016 1.90230 A44 1.99485 -0.00001 0.00000 -0.00006 -0.00006 1.99479 A45 1.86425 -0.00001 0.00000 0.00014 0.00014 1.86440 A46 1.54490 -0.00007 0.00000 -0.00002 -0.00002 1.54488 A47 1.86181 0.00011 0.00000 0.00305 0.00305 1.86485 A48 2.21953 0.00003 0.00000 -0.00116 -0.00116 2.21837 A49 1.90253 -0.00002 0.00000 -0.00036 -0.00036 1.90217 A50 1.99491 -0.00001 0.00000 -0.00024 -0.00025 1.99466 A51 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A52 1.82261 0.00011 0.00000 0.00105 0.00104 1.82365 A53 1.82261 0.00011 0.00000 0.00110 0.00110 1.82371 A54 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 A55 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 D1 0.00009 0.00000 0.00000 -0.00025 -0.00025 -0.00016 D2 -2.89917 -0.00001 0.00000 -0.00089 -0.00089 -2.90006 D3 2.89928 0.00001 0.00000 0.00061 0.00061 2.89990 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 2.99625 0.00000 0.00000 0.00052 0.00052 2.99677 D6 -0.59887 0.00001 0.00000 -0.00108 -0.00108 -0.59996 D7 1.13891 -0.00002 0.00000 -0.00017 -0.00017 1.13874 D8 0.09836 -0.00001 0.00000 -0.00038 -0.00038 0.09798 D9 2.78642 0.00000 0.00000 -0.00199 -0.00199 2.78444 D10 -1.75898 -0.00003 0.00000 -0.00107 -0.00107 -1.76005 D11 -2.99615 0.00000 0.00000 -0.00083 -0.00083 -2.99698 D12 0.59872 -0.00001 0.00000 0.00161 0.00161 0.60033 D13 -1.13895 0.00002 0.00000 0.00014 0.00014 -1.13882 D14 -0.09819 0.00001 0.00000 -0.00016 -0.00016 -0.09836 D15 -2.78651 0.00000 0.00000 0.00228 0.00228 -2.78423 D16 1.75901 0.00003 0.00000 0.00080 0.00080 1.75980 D17 -0.56710 0.00000 0.00000 -0.00161 -0.00161 -0.56871 D18 1.53830 -0.00002 0.00000 -0.00153 -0.00153 1.53677 D19 -2.74846 0.00001 0.00000 -0.00089 -0.00088 -2.74934 D20 3.01195 -0.00001 0.00000 0.00065 0.00065 3.01259 D21 -1.16584 -0.00002 0.00000 0.00073 0.00073 -1.16511 D22 0.83059 0.00001 0.00000 0.00138 0.00138 0.83197 D23 1.22290 0.00005 0.00000 -0.00034 -0.00034 1.22255 D24 -2.95489 0.00003 0.00000 -0.00026 -0.00026 -2.95515 D25 -0.95846 0.00006 0.00000 0.00038 0.00039 -0.95807 D26 0.98633 0.00000 0.00000 0.00008 0.00008 0.98641 D27 -1.25774 0.00000 0.00000 0.00130 0.00130 -1.25644 D28 3.01904 0.00002 0.00000 0.00122 0.00122 3.02027 D29 3.11340 0.00001 0.00000 0.00033 0.00033 3.11373 D30 0.86934 0.00001 0.00000 0.00155 0.00155 0.87088 D31 -1.13707 0.00003 0.00000 0.00147 0.00147 -1.13560 D32 -1.13309 -0.00002 0.00000 0.00017 0.00017 -1.13292 D33 2.90603 -0.00002 0.00000 0.00138 0.00139 2.90742 D34 0.89963 0.00000 0.00000 0.00131 0.00131 0.90094 D35 -1.53815 0.00002 0.00000 0.00087 0.00087 -1.53728 D36 2.74859 -0.00001 0.00000 0.00025 0.00024 2.74884 D37 0.56724 0.00000 0.00000 0.00097 0.00097 0.56821 D38 1.16574 0.00003 0.00000 -0.00059 -0.00059 1.16515 D39 -0.83070 -0.00001 0.00000 -0.00121 -0.00122 -0.83192 D40 -3.01205 0.00001 0.00000 -0.00050 -0.00049 -3.01255 D41 2.95490 -0.00003 0.00000 0.00017 0.00017 2.95507 D42 0.95846 -0.00006 0.00000 -0.00045 -0.00046 0.95801 D43 -1.22289 -0.00005 0.00000 0.00027 0.00027 -1.22263 D44 -0.98632 0.00000 0.00000 -0.00002 -0.00002 -0.98634 D45 1.25774 0.00000 0.00000 -0.00122 -0.00122 1.25652 D46 -3.01903 -0.00002 0.00000 -0.00115 -0.00115 -3.02019 D47 -3.11342 -0.00001 0.00000 -0.00022 -0.00022 -3.11364 D48 -0.86936 -0.00001 0.00000 -0.00142 -0.00142 -0.87078 D49 1.13705 -0.00003 0.00000 -0.00135 -0.00135 1.13570 D50 1.13308 0.00002 0.00000 -0.00007 -0.00007 1.13301 D51 -2.90605 0.00002 0.00000 -0.00126 -0.00126 -2.90731 D52 -0.89964 0.00000 0.00000 -0.00119 -0.00120 -0.90083 D53 -1.77936 0.00005 0.00000 0.00512 0.00513 -1.77424 D54 2.48437 0.00004 0.00000 0.00485 0.00485 2.48922 D55 0.41233 0.00004 0.00000 0.00477 0.00477 0.41710 D56 -0.00006 0.00000 0.00000 0.00034 0.00034 0.00027 D57 -2.08979 0.00001 0.00000 0.00054 0.00054 -2.08925 D58 2.15934 -0.00001 0.00000 0.00038 0.00038 2.15972 D59 2.08965 -0.00001 0.00000 0.00017 0.00017 2.08983 D60 -0.00008 0.00000 0.00000 0.00038 0.00038 0.00031 D61 -2.03413 -0.00002 0.00000 0.00022 0.00022 -2.03392 D62 -2.15945 0.00001 0.00000 0.00028 0.00028 -2.15917 D63 2.03401 0.00002 0.00000 0.00048 0.00048 2.03449 D64 -0.00005 0.00000 0.00000 0.00032 0.00032 0.00027 D65 -0.44631 -0.00004 0.00000 -0.00497 -0.00497 -0.45128 D66 1.27604 0.00002 0.00000 -0.00496 -0.00496 1.27108 D67 1.77944 -0.00005 0.00000 -0.00563 -0.00563 1.77381 D68 -0.41225 -0.00004 0.00000 -0.00528 -0.00528 -0.41754 D69 -2.48428 -0.00004 0.00000 -0.00541 -0.00540 -2.48968 D70 0.44627 0.00004 0.00000 0.00520 0.00520 0.45147 D71 -1.27607 -0.00002 0.00000 0.00527 0.00527 -1.27079 D72 2.59175 0.00001 0.00000 0.00189 0.00189 2.59364 D73 -2.59172 -0.00001 0.00000 -0.00198 -0.00197 -2.59369 D74 -1.57956 -0.00002 0.00000 0.00220 0.00220 -1.57737 D75 -0.47985 -0.00003 0.00000 -0.00167 -0.00167 -0.48152 D76 0.47985 0.00003 0.00000 0.00168 0.00168 0.48153 D77 1.57956 0.00001 0.00000 -0.00218 -0.00218 1.57738 D78 1.92797 -0.00007 0.00000 -0.00098 -0.00098 1.92699 D79 -2.24087 -0.00002 0.00000 -0.00044 -0.00044 -2.24131 D80 -0.15937 0.00006 0.00000 0.00060 0.00060 -0.15877 D81 -1.92792 0.00007 0.00000 0.00079 0.00079 -1.92712 D82 2.24091 0.00002 0.00000 0.00032 0.00032 2.24123 D83 0.15942 -0.00006 0.00000 -0.00075 -0.00075 0.15866 D84 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D85 1.76722 -0.00010 0.00000 -0.00045 -0.00045 1.76676 D86 -2.00547 -0.00011 0.00000 -0.00347 -0.00347 -2.00894 D87 -1.76753 0.00010 0.00000 0.00140 0.00140 -1.76613 D88 -0.00031 0.00000 0.00000 0.00097 0.00096 0.00065 D89 2.51019 -0.00001 0.00000 -0.00205 -0.00205 2.50814 D90 2.00554 0.00011 0.00000 0.00321 0.00321 2.00875 D91 -2.51043 0.00001 0.00000 0.00277 0.00277 -2.50765 D92 0.00007 0.00000 0.00000 -0.00024 -0.00024 -0.00017 D93 1.90749 0.00008 0.00000 0.00184 0.00184 1.90933 D94 -0.09966 0.00005 0.00000 0.00067 0.00067 -0.09899 D95 -2.69889 0.00004 0.00000 0.00254 0.00254 -2.69635 D96 -1.90750 -0.00008 0.00000 -0.00186 -0.00186 -1.90936 D97 0.09954 -0.00005 0.00000 -0.00028 -0.00028 0.09926 D98 2.69912 -0.00005 0.00000 -0.00323 -0.00323 2.69589 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009810 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.776308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118914 0.703560 -0.657009 2 6 0 -2.118696 -0.704230 -0.656764 3 6 0 -1.176187 -1.364649 0.116564 4 6 0 -1.176809 1.364630 0.116184 5 1 0 -2.684648 1.243768 -1.413663 6 1 0 -2.684256 -1.244887 -1.413222 7 1 0 -1.074349 -2.444909 0.022980 8 1 0 -1.075193 2.444863 0.022073 9 6 0 -0.728590 0.779398 1.439899 10 1 0 -1.416881 1.142400 2.215803 11 1 0 0.254670 1.184113 1.703691 12 6 0 -0.728436 -0.778796 1.440195 13 1 0 -1.416887 -1.141647 2.216019 14 1 0 0.254829 -1.183206 1.704406 15 6 0 2.430287 0.000201 0.336126 16 6 0 0.740077 0.694404 -0.998939 17 6 0 0.740016 -0.694786 -0.998550 18 1 0 2.261540 0.000465 1.421740 19 1 0 0.460409 1.344232 -1.811363 20 1 0 0.460774 -1.344877 -1.810931 21 1 0 3.507337 0.000228 0.122634 22 8 0 1.822819 -1.147805 -0.248515 23 8 0 1.822691 1.147897 -0.249044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400966 1.386547 0.000000 4 C 1.386507 2.400996 2.729279 0.000000 5 H 1.088303 2.165154 3.379480 2.151421 0.000000 6 H 2.165159 1.088300 2.151478 3.379505 2.488655 7 H 3.386201 2.140719 1.089078 3.812056 4.273563 8 H 2.140710 3.386223 3.812022 1.089076 2.468666 9 C 2.517096 2.920538 2.559003 1.515130 3.490647 10 H 2.989728 3.486291 3.278724 2.124952 3.845845 11 H 3.381972 3.843235 3.326035 2.145204 4.284979 12 C 2.920457 2.517066 1.515158 2.558969 4.007747 13 H 3.485960 2.989440 2.124942 3.278471 4.524601 14 H 3.843282 3.382035 2.145220 3.326185 4.924741 15 C 4.709167 4.709065 3.862341 3.862794 5.547141 16 C 2.879380 3.200913 3.025907 2.316712 3.493213 17 C 3.200860 2.879087 2.316038 3.026226 3.957099 18 H 4.899379 4.899310 3.922370 3.922711 5.835244 19 H 2.897568 3.490140 3.705858 2.529098 3.171693 20 H 3.490332 2.897619 2.528887 3.706330 4.092992 21 H 5.723392 5.723283 4.878353 4.878818 6.499790 22 O 4.373977 3.987351 3.028917 3.929771 5.233970 23 O 3.987496 4.373916 3.929355 3.029417 4.656354 6 7 8 9 10 6 H 0.000000 7 H 2.468710 0.000000 8 H 4.273571 4.889772 0.000000 9 C 4.007825 3.538837 2.214528 0.000000 10 H 4.524953 4.218363 2.574025 1.098882 0.000000 11 H 4.924680 4.214366 2.487140 1.095527 1.748737 12 C 3.490624 2.214517 3.538826 1.558194 2.183236 13 H 3.845552 2.573955 4.218199 2.183239 2.284047 14 H 4.285046 2.487126 4.214509 2.211084 2.909396 15 C 5.546982 4.284751 4.285253 3.435689 4.431535 16 C 3.957087 3.767194 2.720621 2.848181 3.897144 17 C 3.492879 2.719996 3.767500 3.205629 4.284801 18 H 5.835135 4.366295 4.366685 3.089974 3.932598 19 H 4.092794 4.480835 2.632670 3.507629 4.447810 20 H 3.171653 2.632471 4.481209 4.061407 5.091829 21 H 6.499614 5.194273 5.194799 4.503928 5.471182 22 O 4.656145 3.185870 4.623738 3.615873 4.670498 23 O 5.233860 4.623321 3.186434 3.081778 4.070667 11 12 13 14 15 11 H 0.000000 12 C 2.211094 0.000000 13 H 2.909595 1.098876 0.000000 14 H 2.367319 1.095520 1.748745 0.000000 15 C 2.829344 3.435598 4.431542 2.829357 0.000000 16 C 2.789201 3.205655 4.284803 3.327005 2.262990 17 C 3.326850 2.847962 3.896842 2.789253 2.263047 18 H 2.346922 3.089910 3.932700 2.346885 1.098651 19 H 3.524709 4.061186 5.091527 4.334840 3.209135 20 H 4.334840 3.507776 4.447836 3.525074 3.209061 21 H 3.805413 4.503846 5.471209 3.805435 1.098006 22 O 3.421701 3.081689 4.070585 2.504744 1.424339 23 O 2.504631 3.615789 4.670484 3.421725 1.424360 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942123 2.942144 0.000000 19 H 1.077276 2.212790 3.937352 0.000000 20 H 2.212693 1.077292 3.937368 2.689109 0.000000 21 H 3.065540 3.065642 1.799914 3.851034 3.850913 22 O 2.264774 1.392925 2.073825 3.241744 2.082102 23 O 1.392857 2.264823 2.073815 2.082115 3.241640 21 22 23 21 H 0.000000 22 O 2.072036 0.000000 23 O 2.072033 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 2.110290 -0.703560 -0.725916 2 6 0 2.110098 0.704230 -0.725608 3 6 0 1.193994 1.364628 0.078843 4 6 0 1.194570 -1.364651 0.078333 5 1 0 2.650389 -1.243743 -1.501094 6 1 0 2.650041 1.244912 -1.500540 7 1 0 1.089095 2.444893 -0.011237 8 1 0 1.089850 -2.444879 -0.012369 9 6 0 0.790891 -0.779469 1.416325 10 1 0 1.504749 -1.142510 2.168755 11 1 0 -0.182999 -1.184183 1.712846 12 6 0 0.790766 0.778726 1.416689 13 1 0 1.504790 1.141538 2.169063 14 1 0 -0.183105 1.183135 1.713661 15 6 0 -2.403132 -0.000193 0.418875 16 6 0 -0.758539 -0.694360 -0.972013 17 6 0 -0.758449 0.694830 -0.971571 18 1 0 -2.198163 -0.000503 1.498236 19 1 0 -0.506213 -1.344157 -1.793365 20 1 0 -0.506531 1.344951 -1.792812 21 1 0 -3.486722 -0.000200 0.241533 22 8 0 -1.815548 1.147830 -0.185714 23 8 0 -1.815467 -1.147872 -0.186340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0129566 0.9488532 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 650.5602015251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000344 -0.000037 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) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.000025178 0.000051555 0.000002378 2 6 0.000040865 -0.000053916 0.000007316 3 6 -0.000114076 0.000012512 0.000025438 4 6 -0.000093650 -0.000007895 0.000020812 5 1 -0.000005138 0.000004123 0.000008420 6 1 -0.000004595 -0.000004706 0.000007730 7 1 0.000030920 0.000006278 -0.000015521 8 1 0.000025570 -0.000005339 -0.000012618 9 6 0.000005951 0.000001596 -0.000032485 10 1 -0.000011643 0.000000128 -0.000006549 11 1 -0.000004662 -0.000010493 0.000045620 12 6 0.000006796 -0.000002957 -0.000038965 13 1 -0.000012438 -0.000000530 -0.000006193 14 1 -0.000002050 0.000010088 0.000047876 15 6 0.000095466 -0.000001027 -0.000003126 16 6 0.000039658 -0.000129639 -0.000029191 17 6 0.000068567 0.000132002 -0.000039689 18 1 -0.000016647 0.000000013 0.000010625 19 1 -0.000019995 0.000017919 0.000028831 20 1 -0.000026490 -0.000017662 0.000034640 21 1 -0.000003127 -0.000001084 -0.000014767 22 8 -0.000014868 -0.000070376 -0.000018993 23 8 -0.000009592 0.000069413 -0.000021590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132002 RMS 0.000039619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049831 RMS 0.000012928 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 --- -0.04019 0.00054 0.00104 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28222 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40976 0.43195 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.56920 -0.56410 -0.17041 0.16810 0.14705 D98 R23 D87 D85 D6 1 -0.14486 0.13201 -0.11937 0.11628 -0.10547 RFO step: Lambda0=2.261816320D-07 Lambda=-1.06167409D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130227 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R2 2.62012 -0.00003 0.00000 0.00038 0.00038 2.62050 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R4 2.62019 -0.00004 0.00000 -0.00003 -0.00003 2.62016 R5 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R6 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R7 2.86323 -0.00001 0.00000 -0.00021 -0.00021 2.86303 R8 4.37668 0.00004 0.00000 0.00174 0.00174 4.37842 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R10 2.86318 -0.00001 0.00000 0.00009 0.00009 2.86327 R11 4.37795 0.00004 0.00000 -0.00500 -0.00500 4.37295 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R13 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07024 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43504 0.00002 0.00000 0.00926 0.00926 4.44430 R16 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R17 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R18 4.43497 0.00001 0.00000 0.00905 0.00905 4.44402 R19 2.07615 0.00005 0.00000 0.00001 0.00001 2.07615 R20 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R21 2.69161 0.00003 0.00000 0.00045 0.00045 2.69206 R22 2.69165 0.00004 0.00000 0.00022 0.00022 2.69187 R23 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R24 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03582 R25 2.63212 0.00002 0.00000 0.00041 0.00041 2.63253 R26 2.03579 -0.00001 0.00000 -0.00011 -0.00011 2.03568 R27 2.63225 0.00002 0.00000 -0.00031 -0.00031 2.63194 A1 2.06756 -0.00001 0.00000 -0.00036 -0.00036 2.06720 A2 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A3 2.09933 0.00000 0.00000 0.00015 0.00015 2.09948 A4 2.06747 0.00000 0.00000 0.00014 0.00013 2.06761 A5 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A6 2.09936 0.00000 0.00000 -0.00007 -0.00007 2.09930 A7 2.08069 0.00000 0.00000 0.00027 0.00027 2.08096 A8 2.09895 0.00000 0.00000 0.00002 0.00002 2.09897 A9 1.72754 0.00000 0.00000 -0.00073 -0.00073 1.72681 A10 2.01636 0.00000 0.00000 0.00019 0.00019 2.01655 A11 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A12 1.63512 0.00000 0.00000 0.00017 0.00017 1.63529 A13 2.08074 0.00000 0.00000 0.00002 0.00002 2.08076 A14 2.09908 0.00000 0.00000 -0.00069 -0.00069 2.09839 A15 1.72729 0.00000 0.00000 0.00062 0.00062 1.72791 A16 2.01641 0.00000 0.00000 -0.00013 -0.00013 2.01628 A17 1.73975 -0.00001 0.00000 -0.00046 -0.00046 1.73930 A18 1.63485 0.00000 0.00000 0.00165 0.00165 1.63650 A19 1.87968 -0.00001 0.00000 -0.00039 -0.00039 1.87929 A20 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A21 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A22 1.84431 0.00000 0.00000 0.00000 0.00000 1.84431 A23 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A24 1.94904 -0.00001 0.00000 -0.00017 -0.00018 1.94886 A25 2.15584 0.00001 0.00000 -0.00011 -0.00012 2.15572 A26 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A27 1.87964 -0.00001 0.00000 -0.00013 -0.00013 1.87951 A28 1.91048 0.00001 0.00000 0.00063 0.00064 1.91111 A29 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A30 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A31 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A32 2.15581 0.00001 0.00000 0.00030 0.00030 2.15610 A33 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A34 1.91801 -0.00001 0.00000 -0.00021 -0.00021 1.91781 A35 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91799 A36 1.91618 0.00000 0.00000 -0.00011 -0.00011 1.91608 A37 1.91615 0.00000 0.00000 0.00007 0.00007 1.91622 A38 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A39 1.86411 0.00000 0.00000 0.00081 0.00081 1.86492 A40 1.54448 -0.00002 0.00000 0.00059 0.00060 1.54508 A41 1.86479 0.00000 0.00000 0.00090 0.00090 1.86570 A42 2.21857 0.00001 0.00000 -0.00059 -0.00059 2.21798 A43 1.90230 0.00002 0.00000 -0.00026 -0.00026 1.90204 A44 1.99479 -0.00002 0.00000 -0.00055 -0.00055 1.99424 A45 1.86440 0.00000 0.00000 -0.00070 -0.00070 1.86370 A46 1.54488 -0.00002 0.00000 -0.00162 -0.00162 1.54326 A47 1.86485 0.00000 0.00000 0.00054 0.00054 1.86539 A48 2.21837 0.00001 0.00000 0.00054 0.00054 2.21890 A49 1.90217 0.00002 0.00000 0.00046 0.00046 1.90263 A50 1.99466 -0.00002 0.00000 0.00017 0.00017 1.99483 A51 1.05726 -0.00001 0.00000 -0.00257 -0.00257 1.05469 A52 1.82365 0.00001 0.00000 -0.00012 -0.00012 1.82354 A53 1.82371 0.00001 0.00000 -0.00046 -0.00046 1.82324 A54 1.86547 -0.00002 0.00000 -0.00005 -0.00005 1.86542 A55 1.86544 -0.00001 0.00000 0.00008 0.00008 1.86553 D1 -0.00016 0.00000 0.00000 0.00090 0.00090 0.00074 D2 -2.90006 0.00000 0.00000 0.00039 0.00039 -2.89967 D3 2.89990 0.00000 0.00000 0.00052 0.00052 2.90041 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 2.99677 -0.00001 0.00000 0.00003 0.00003 2.99681 D6 -0.59996 0.00000 0.00000 -0.00198 -0.00198 -0.60194 D7 1.13874 0.00000 0.00000 0.00019 0.00018 1.13893 D8 0.09798 -0.00001 0.00000 0.00043 0.00043 0.09841 D9 2.78444 0.00000 0.00000 -0.00159 -0.00159 2.78285 D10 -1.76005 0.00000 0.00000 0.00058 0.00058 -1.75947 D11 -2.99698 0.00001 0.00000 0.00113 0.00113 -2.99585 D12 0.60033 0.00000 0.00000 -0.00010 -0.00010 0.60023 D13 -1.13882 0.00000 0.00000 0.00015 0.00015 -1.13867 D14 -0.09836 0.00001 0.00000 0.00166 0.00166 -0.09670 D15 -2.78423 0.00000 0.00000 0.00043 0.00043 -2.78380 D16 1.75980 0.00000 0.00000 0.00068 0.00068 1.76049 D17 -0.56871 0.00000 0.00000 0.00055 0.00055 -0.56817 D18 1.53677 0.00000 0.00000 0.00024 0.00024 1.53701 D19 -2.74934 0.00000 0.00000 0.00031 0.00031 -2.74903 D20 3.01259 -0.00001 0.00000 -0.00066 -0.00066 3.01194 D21 -1.16511 -0.00001 0.00000 -0.00097 -0.00097 -1.16608 D22 0.83197 -0.00001 0.00000 -0.00090 -0.00090 0.83107 D23 1.22255 0.00000 0.00000 -0.00021 -0.00021 1.22235 D24 -2.95515 0.00000 0.00000 -0.00052 -0.00052 -2.95567 D25 -0.95807 0.00000 0.00000 -0.00045 -0.00045 -0.95852 D26 0.98641 0.00000 0.00000 -0.00002 -0.00002 0.98639 D27 -1.25644 0.00000 0.00000 0.00015 0.00014 -1.25629 D28 3.02027 0.00002 0.00000 0.00043 0.00043 3.02070 D29 3.11373 0.00000 0.00000 -0.00010 -0.00010 3.11363 D30 0.87088 -0.00001 0.00000 0.00006 0.00006 0.87094 D31 -1.13560 0.00002 0.00000 0.00035 0.00035 -1.13525 D32 -1.13292 0.00000 0.00000 0.00005 0.00005 -1.13287 D33 2.90742 -0.00001 0.00000 0.00021 0.00021 2.90763 D34 0.90094 0.00002 0.00000 0.00050 0.00050 0.90144 D35 -1.53728 0.00000 0.00000 0.00273 0.00273 -1.53456 D36 2.74884 0.00000 0.00000 0.00260 0.00260 2.75143 D37 0.56821 0.00000 0.00000 0.00235 0.00235 0.57056 D38 1.16515 0.00001 0.00000 0.00083 0.00083 1.16598 D39 -0.83192 0.00001 0.00000 0.00070 0.00070 -0.83122 D40 -3.01255 0.00001 0.00000 0.00045 0.00045 -3.01209 D41 2.95507 0.00000 0.00000 0.00112 0.00112 2.95620 D42 0.95801 0.00000 0.00000 0.00100 0.00100 0.95900 D43 -1.22263 0.00000 0.00000 0.00075 0.00075 -1.22188 D44 -0.98634 0.00000 0.00000 -0.00028 -0.00028 -0.98662 D45 1.25652 0.00000 0.00000 -0.00053 -0.00053 1.25599 D46 -3.02019 -0.00002 0.00000 -0.00081 -0.00082 -3.02100 D47 -3.11364 0.00000 0.00000 -0.00035 -0.00035 -3.11399 D48 -0.87078 0.00001 0.00000 -0.00060 -0.00060 -0.87138 D49 1.13570 -0.00002 0.00000 -0.00089 -0.00089 1.13481 D50 1.13301 0.00000 0.00000 -0.00051 -0.00051 1.13250 D51 -2.90731 0.00000 0.00000 -0.00076 -0.00076 -2.90808 D52 -0.90083 -0.00002 0.00000 -0.00105 -0.00105 -0.90188 D53 -1.77424 0.00001 0.00000 0.00457 0.00457 -1.76967 D54 2.48922 0.00001 0.00000 0.00471 0.00471 2.49393 D55 0.41710 0.00001 0.00000 0.00490 0.00490 0.42200 D56 0.00027 0.00000 0.00000 -0.00156 -0.00156 -0.00129 D57 -2.08925 0.00001 0.00000 -0.00125 -0.00124 -2.09049 D58 2.15972 0.00001 0.00000 -0.00090 -0.00090 2.15882 D59 2.08983 -0.00001 0.00000 -0.00211 -0.00211 2.08771 D60 0.00031 0.00000 0.00000 -0.00180 -0.00180 -0.00149 D61 -2.03392 0.00000 0.00000 -0.00145 -0.00145 -2.03536 D62 -2.15917 -0.00001 0.00000 -0.00226 -0.00226 -2.16144 D63 2.03449 0.00000 0.00000 -0.00195 -0.00195 2.03254 D64 0.00027 0.00000 0.00000 -0.00160 -0.00160 -0.00133 D65 -0.45128 -0.00001 0.00000 -0.00423 -0.00423 -0.45551 D66 1.27108 -0.00001 0.00000 -0.00516 -0.00516 1.26592 D67 1.77381 -0.00001 0.00000 -0.00222 -0.00222 1.77159 D68 -0.41754 -0.00001 0.00000 -0.00246 -0.00246 -0.42000 D69 -2.48968 -0.00001 0.00000 -0.00215 -0.00215 -2.49183 D70 0.45147 0.00001 0.00000 0.00315 0.00315 0.45462 D71 -1.27079 0.00001 0.00000 0.00349 0.00349 -1.26730 D72 2.59364 0.00000 0.00000 0.00154 0.00154 2.59518 D73 -2.59369 0.00000 0.00000 -0.00124 -0.00124 -2.59493 D74 -1.57737 0.00001 0.00000 0.00140 0.00140 -1.57596 D75 -0.48152 0.00001 0.00000 -0.00138 -0.00137 -0.48289 D76 0.48153 -0.00001 0.00000 0.00131 0.00130 0.48283 D77 1.57738 -0.00001 0.00000 -0.00147 -0.00147 1.57591 D78 1.92699 -0.00002 0.00000 0.00146 0.00146 1.92845 D79 -2.24131 0.00000 0.00000 0.00151 0.00151 -2.23980 D80 -0.15877 0.00001 0.00000 0.00154 0.00154 -0.15722 D81 -1.92712 0.00002 0.00000 -0.00074 -0.00074 -1.92787 D82 2.24123 0.00000 0.00000 -0.00106 -0.00106 2.24017 D83 0.15866 0.00000 0.00000 -0.00097 -0.00097 0.15769 D84 -0.00002 0.00000 0.00000 0.00007 0.00008 0.00006 D85 1.76676 -0.00002 0.00000 -0.00242 -0.00242 1.76434 D86 -2.00894 0.00000 0.00000 -0.00042 -0.00041 -2.00935 D87 -1.76613 0.00002 0.00000 -0.00112 -0.00112 -1.76725 D88 0.00065 0.00000 0.00000 -0.00362 -0.00362 -0.00296 D89 2.50814 0.00001 0.00000 -0.00161 -0.00161 2.50653 D90 2.00875 0.00001 0.00000 0.00142 0.00142 2.01017 D91 -2.50765 -0.00002 0.00000 -0.00108 -0.00108 -2.50873 D92 -0.00017 0.00000 0.00000 0.00093 0.00093 0.00076 D93 1.90933 0.00001 0.00000 0.00132 0.00132 1.91066 D94 -0.09899 0.00000 0.00000 0.00004 0.00004 -0.09896 D95 -2.69635 -0.00002 0.00000 0.00225 0.00225 -2.69410 D96 -1.90936 -0.00001 0.00000 -0.00122 -0.00122 -1.91058 D97 0.09926 0.00000 0.00000 -0.00152 -0.00152 0.09774 D98 2.69589 0.00002 0.00000 0.00033 0.00033 2.69622 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007005 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-4.177438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118255 0.703620 -0.657398 2 6 0 -2.118484 -0.704139 -0.656901 3 6 0 -1.176774 -1.364874 0.117098 4 6 0 -1.175426 1.364183 0.115707 5 1 0 -2.683665 1.243980 -1.414166 6 1 0 -2.684096 -1.244800 -1.413328 7 1 0 -1.074391 -2.445034 0.023113 8 1 0 -1.073195 2.444362 0.021663 9 6 0 -0.729756 0.779072 1.440392 10 1 0 -1.420014 1.142033 2.214563 11 1 0 0.252856 1.183650 1.706775 12 6 0 -0.729566 -0.779085 1.440816 13 1 0 -1.418602 -1.141766 2.216239 14 1 0 0.253512 -1.183331 1.706117 15 6 0 2.431934 0.000674 0.334730 16 6 0 0.739361 0.694725 -0.997987 17 6 0 0.740287 -0.694489 -0.998143 18 1 0 2.265246 0.000652 1.420665 19 1 0 0.460132 1.344182 -1.810900 20 1 0 0.459730 -1.344887 -1.809750 21 1 0 3.508531 0.000806 0.118971 22 8 0 1.823367 -1.147582 -0.248859 23 8 0 1.822872 1.148415 -0.249105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407758 0.000000 3 C 2.401020 1.386529 0.000000 4 C 1.386709 2.400882 2.729058 0.000000 5 H 1.088290 2.165190 3.379587 2.151684 0.000000 6 H 2.165166 1.088307 2.151428 3.379471 2.488780 7 H 3.386261 2.140856 1.089064 3.811681 4.273682 8 H 2.140901 3.386168 3.811839 1.089074 2.469035 9 C 2.516812 2.920122 2.558796 1.515179 3.490329 10 H 2.987960 3.484467 3.277668 2.124704 3.843810 11 H 3.382589 3.843691 3.326543 2.145712 4.285682 12 C 2.920509 2.516968 1.515049 2.558966 4.007770 13 H 3.486080 2.989362 2.124771 3.278895 4.524601 14 H 3.843444 3.382284 2.145614 3.325823 4.924938 15 C 4.709847 4.710244 3.864564 3.862664 5.547414 16 C 2.877855 3.200069 3.026043 2.314065 3.491704 17 C 3.200324 2.879082 2.316960 3.024690 3.956537 18 H 4.901795 4.902051 3.925742 3.924329 5.837282 19 H 2.896370 3.489497 3.706160 2.527303 3.170315 20 H 3.488595 2.895999 2.528100 3.704076 4.091412 21 H 5.723409 5.723830 4.880284 4.878346 6.499176 22 O 4.373812 3.987648 3.030180 3.928693 5.233627 23 O 3.987107 4.374076 3.930471 3.028107 4.655682 6 7 8 9 10 6 H 0.000000 7 H 2.468820 0.000000 8 H 4.273654 4.889396 0.000000 9 C 4.007395 3.538687 2.214482 0.000000 10 H 4.522882 4.217695 2.573937 1.098880 0.000000 11 H 4.925251 4.214694 2.487450 1.095522 1.748735 12 C 3.490446 2.214536 3.538741 1.558158 2.183140 13 H 3.845237 2.574255 4.218505 2.183133 2.283800 14 H 4.285354 2.487514 4.213988 2.210984 2.909729 15 C 5.548033 4.286363 4.284338 3.438702 4.435535 16 C 3.956555 3.767018 2.717771 2.848001 3.896596 17 C 3.493082 2.720373 3.765781 3.206066 4.284996 18 H 5.837693 4.368948 4.367393 3.094571 3.938803 19 H 4.092317 4.480682 2.630547 3.508002 4.447489 20 H 3.170301 2.631205 4.479101 4.060726 5.090511 21 H 6.499854 5.195623 5.193520 4.507208 5.475807 22 O 4.656465 3.186590 4.622263 3.617181 4.672291 23 O 5.234085 4.623971 3.184336 3.083297 4.072592 11 12 13 14 15 11 H 0.000000 12 C 2.210931 0.000000 13 H 2.908760 1.098904 0.000000 14 H 2.366981 1.095555 1.748691 0.000000 15 C 2.833782 3.438972 4.435298 2.833388 0.000000 16 C 2.791321 3.205873 4.284945 3.327960 2.263325 17 C 3.328900 2.848885 3.897835 2.790867 2.263066 18 H 2.351821 3.094721 3.938121 2.351674 1.098653 19 H 3.527431 4.061686 5.091898 4.335945 3.208854 20 H 4.336156 3.507240 4.447244 3.525613 3.209192 21 H 3.810468 4.507435 5.475459 3.810034 1.098005 22 O 3.424274 3.083547 4.072728 2.507520 1.424577 23 O 2.508318 3.617462 4.672259 3.423861 1.424475 16 17 18 19 20 16 C 0.000000 17 C 1.389214 0.000000 18 H 2.942778 2.942678 0.000000 19 H 1.077307 2.212518 3.937832 0.000000 20 H 2.212955 1.077236 3.937759 2.689069 0.000000 21 H 3.065521 3.065053 1.800045 3.849909 3.850460 22 O 2.265029 1.392760 2.073888 3.241491 2.082022 23 O 1.393073 2.264804 2.073931 2.081967 3.241963 21 22 23 21 H 0.000000 22 O 2.072166 0.000000 23 O 2.072181 2.295997 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 2.109179 -0.705265 -0.726192 2 6 0 2.109947 0.702493 -0.727486 3 6 0 1.195216 1.364587 0.077102 4 6 0 1.192811 -1.364469 0.079215 5 1 0 2.648454 -1.246807 -1.500976 6 1 0 2.649835 1.241971 -1.503307 7 1 0 1.090111 2.444670 -0.014733 8 1 0 1.087056 -2.444723 -0.009946 9 6 0 0.792444 -0.777514 1.417481 10 1 0 1.508373 -1.139789 2.168307 11 1 0 -0.180739 -1.181351 1.717479 12 6 0 0.792846 0.780643 1.415937 13 1 0 1.507865 1.144011 2.167137 14 1 0 -0.180541 1.185627 1.713844 15 6 0 -2.404565 0.000803 0.418468 16 6 0 -0.758323 -0.695617 -0.969886 17 6 0 -0.758739 0.693595 -0.971771 18 1 0 -2.201221 0.002118 1.498139 19 1 0 -0.507005 -1.346208 -1.790960 20 1 0 -0.505569 1.342859 -1.793232 21 1 0 -3.487848 0.000845 0.239268 22 8 0 -1.815673 1.148075 -0.186837 23 8 0 -1.816036 -1.147920 -0.184190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100589 1.0126746 0.9486082 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 650.5199759611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000667 -0.000194 0.000156 Ang= 0.08 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) = -500.488668855 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035999 -0.000005356 0.000004876 2 6 -0.000038986 0.000016795 -0.000013036 3 6 0.000055947 -0.000003235 -0.000012292 4 6 -0.000035336 -0.000020603 0.000011656 5 1 0.000001680 0.000000455 -0.000002671 6 1 -0.000001470 0.000002111 0.000000818 7 1 -0.000014612 -0.000002549 0.000003244 8 1 0.000010633 -0.000002120 -0.000012097 9 6 -0.000005478 0.000009039 -0.000002866 10 1 0.000002555 -0.000000853 0.000002680 11 1 0.000016959 0.000006750 -0.000006090 12 6 -0.000007704 -0.000002379 0.000026405 13 1 0.000004370 0.000002678 -0.000000240 14 1 0.000003632 -0.000004793 -0.000014567 15 6 -0.000044692 0.000004448 -0.000039383 16 6 0.000065865 0.000023051 -0.000008949 17 6 -0.000067801 -0.000033083 0.000036019 18 1 -0.000012232 -0.000000077 -0.000001116 19 1 -0.000014117 0.000002924 0.000013396 20 1 0.000018338 -0.000002867 -0.000014980 21 1 -0.000000933 0.000004939 -0.000003958 22 8 0.000027785 0.000054323 0.000011514 23 8 -0.000000405 -0.000049599 0.000021636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067801 RMS 0.000022170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047838 RMS 0.000007612 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 --- -0.03921 0.00065 0.00120 0.00212 0.00369 Eigenvalues --- 0.00511 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02291 0.02353 0.02511 Eigenvalues --- 0.02901 0.03108 0.03312 0.03322 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 --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15478 0.16200 Eigenvalues --- 0.16906 0.18892 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40709 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.56963 -0.56040 -0.17336 0.16982 0.14995 D98 R23 D87 D85 D6 1 -0.14654 0.13144 -0.11814 0.11380 -0.10700 RFO step: Lambda0=8.943944554D-09 Lambda=-4.38678875D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076642 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66028 -0.00001 0.00000 -0.00001 0.00000 2.66027 R2 2.62050 -0.00002 0.00000 -0.00037 -0.00037 2.62013 R3 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R4 2.62016 0.00003 0.00000 0.00034 0.00034 2.62050 R5 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R6 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R7 2.86303 0.00001 0.00000 0.00025 0.00025 2.86328 R8 4.37842 -0.00002 0.00000 -0.00542 -0.00542 4.37300 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86327 -0.00001 0.00000 -0.00025 -0.00025 2.86302 R11 4.37295 -0.00001 0.00000 0.00552 0.00552 4.37847 R12 2.07658 0.00000 0.00000 0.00004 0.00004 2.07663 R13 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R15 4.44430 -0.00001 0.00000 0.00118 0.00118 4.44548 R16 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R17 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R18 4.44402 0.00000 0.00000 0.00132 0.00132 4.44534 R19 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 R20 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R21 2.69206 -0.00004 0.00000 -0.00030 -0.00030 2.69176 R22 2.69187 -0.00005 0.00000 0.00008 0.00008 2.69195 R23 2.62523 0.00000 0.00000 -0.00001 0.00000 2.62523 R24 2.03582 0.00000 0.00000 -0.00014 -0.00014 2.03567 R25 2.63253 -0.00002 0.00000 -0.00064 -0.00064 2.63189 R26 2.03568 0.00001 0.00000 0.00014 0.00014 2.03582 R27 2.63194 -0.00001 0.00000 0.00058 0.00058 2.63251 A1 2.06720 0.00001 0.00000 0.00041 0.00041 2.06761 A2 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A3 2.09948 -0.00001 0.00000 -0.00018 -0.00018 2.09930 A4 2.06761 -0.00001 0.00000 -0.00042 -0.00042 2.06719 A5 2.09051 0.00000 0.00000 0.00007 0.00007 2.09057 A6 2.09930 0.00001 0.00000 0.00018 0.00018 2.09948 A7 2.08096 0.00000 0.00000 -0.00023 -0.00023 2.08072 A8 2.09897 0.00000 0.00000 -0.00053 -0.00053 2.09844 A9 1.72681 0.00000 0.00000 0.00107 0.00107 1.72788 A10 2.01655 0.00000 0.00000 -0.00025 -0.00025 2.01630 A11 1.73924 0.00001 0.00000 0.00003 0.00003 1.73927 A12 1.63529 0.00000 0.00000 0.00118 0.00118 1.63647 A13 2.08076 0.00000 0.00000 0.00020 0.00020 2.08095 A14 2.09839 0.00001 0.00000 0.00062 0.00061 2.09900 A15 1.72791 0.00000 0.00000 -0.00114 -0.00114 1.72677 A16 2.01628 0.00000 0.00000 0.00029 0.00029 2.01658 A17 1.73930 -0.00001 0.00000 -0.00017 -0.00017 1.73913 A18 1.63650 0.00000 0.00000 -0.00116 -0.00116 1.63534 A19 1.87929 0.00000 0.00000 0.00020 0.00020 1.87949 A20 1.91112 0.00000 0.00000 0.00003 0.00003 1.91115 A21 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A22 1.84431 0.00000 0.00000 -0.00014 -0.00014 1.84417 A23 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A24 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A25 2.15572 -0.00001 0.00000 0.00038 0.00038 2.15610 A26 1.96749 0.00000 0.00000 0.00005 0.00005 1.96755 A27 1.87951 0.00000 0.00000 -0.00019 -0.00019 1.87932 A28 1.91111 -0.00001 0.00000 0.00000 0.00000 1.91111 A29 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A30 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A31 1.84418 0.00000 0.00000 0.00013 0.00013 1.84431 A32 2.15610 -0.00001 0.00000 -0.00018 -0.00019 2.15592 A33 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A34 1.91781 0.00000 0.00000 0.00018 0.00018 1.91798 A35 1.91799 0.00000 0.00000 -0.00021 -0.00021 1.91778 A36 1.91608 0.00000 0.00000 0.00015 0.00015 1.91623 A37 1.91622 0.00000 0.00000 -0.00015 -0.00015 1.91607 A38 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A39 1.86492 -0.00001 0.00000 -0.00125 -0.00125 1.86367 A40 1.54508 -0.00001 0.00000 -0.00194 -0.00194 1.54314 A41 1.86570 0.00000 0.00000 -0.00033 -0.00033 1.86536 A42 2.21798 0.00000 0.00000 0.00101 0.00100 2.21898 A43 1.90204 0.00000 0.00000 0.00060 0.00060 1.90264 A44 1.99424 0.00000 0.00000 0.00061 0.00061 1.99485 A45 1.86370 0.00000 0.00000 0.00124 0.00124 1.86493 A46 1.54326 0.00000 0.00000 0.00177 0.00177 1.54503 A47 1.86539 0.00001 0.00000 0.00033 0.00033 1.86572 A48 2.21890 0.00000 0.00000 -0.00086 -0.00087 2.21804 A49 1.90263 -0.00002 0.00000 -0.00063 -0.00063 1.90200 A50 1.99483 0.00001 0.00000 -0.00059 -0.00060 1.99424 A51 1.05469 0.00001 0.00000 -0.00031 -0.00031 1.05437 A52 1.82354 0.00000 0.00000 -0.00052 -0.00052 1.82301 A53 1.82324 0.00000 0.00000 -0.00006 -0.00006 1.82319 A54 1.86542 0.00001 0.00000 0.00016 0.00016 1.86557 A55 1.86553 0.00000 0.00000 -0.00007 -0.00007 1.86545 D1 0.00074 -0.00001 0.00000 -0.00154 -0.00154 -0.00080 D2 -2.89967 0.00000 0.00000 -0.00078 -0.00078 -2.90044 D3 2.90041 0.00000 0.00000 -0.00080 -0.00080 2.89961 D4 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D5 2.99681 0.00000 0.00000 -0.00104 -0.00104 2.99577 D6 -0.60194 0.00001 0.00000 0.00175 0.00175 -0.60018 D7 1.13893 0.00001 0.00000 -0.00018 -0.00018 1.13875 D8 0.09841 -0.00001 0.00000 -0.00179 -0.00179 0.09661 D9 2.78285 0.00000 0.00000 0.00100 0.00100 2.78384 D10 -1.75947 0.00000 0.00000 -0.00093 -0.00093 -1.76041 D11 -2.99585 0.00000 0.00000 -0.00088 -0.00088 -2.99674 D12 0.60023 0.00000 0.00000 0.00167 0.00167 0.60190 D13 -1.13867 0.00000 0.00000 -0.00025 -0.00025 -1.13892 D14 -0.09670 0.00000 0.00000 -0.00167 -0.00167 -0.09837 D15 -2.78380 0.00000 0.00000 0.00089 0.00089 -2.78291 D16 1.76049 0.00000 0.00000 -0.00103 -0.00103 1.75946 D17 -0.56817 0.00000 0.00000 -0.00224 -0.00224 -0.57041 D18 1.53701 0.00000 0.00000 -0.00229 -0.00229 1.53471 D19 -2.74903 0.00000 0.00000 -0.00224 -0.00224 -2.75127 D20 3.01194 0.00000 0.00000 0.00022 0.00022 3.01216 D21 -1.16608 0.00000 0.00000 0.00017 0.00017 -1.16591 D22 0.83107 0.00001 0.00000 0.00022 0.00022 0.83129 D23 1.22235 0.00000 0.00000 -0.00037 -0.00037 1.22198 D24 -2.95567 0.00000 0.00000 -0.00042 -0.00042 -2.95609 D25 -0.95852 0.00000 0.00000 -0.00037 -0.00037 -0.95889 D26 0.98639 0.00000 0.00000 0.00024 0.00024 0.98663 D27 -1.25629 0.00000 0.00000 0.00026 0.00026 -1.25603 D28 3.02070 -0.00001 0.00000 0.00028 0.00028 3.02098 D29 3.11363 0.00000 0.00000 0.00032 0.00032 3.11395 D30 0.87094 0.00000 0.00000 0.00034 0.00034 0.87129 D31 -1.13525 -0.00001 0.00000 0.00036 0.00036 -1.13489 D32 -1.13287 0.00000 0.00000 0.00034 0.00034 -1.13253 D33 2.90763 0.00000 0.00000 0.00036 0.00036 2.90799 D34 0.90144 -0.00001 0.00000 0.00037 0.00037 0.90181 D35 -1.53456 0.00000 0.00000 -0.00235 -0.00235 -1.53690 D36 2.75143 0.00000 0.00000 -0.00230 -0.00230 2.74913 D37 0.57056 0.00000 0.00000 -0.00232 -0.00232 0.56824 D38 1.16598 0.00000 0.00000 0.00032 0.00032 1.16629 D39 -0.83122 0.00000 0.00000 0.00036 0.00036 -0.83086 D40 -3.01209 0.00001 0.00000 0.00034 0.00034 -3.01175 D41 2.95620 0.00000 0.00000 -0.00041 -0.00041 2.95579 D42 0.95900 0.00000 0.00000 -0.00037 -0.00037 0.95863 D43 -1.22188 0.00000 0.00000 -0.00038 -0.00038 -1.22226 D44 -0.98662 0.00000 0.00000 0.00019 0.00019 -0.98643 D45 1.25599 0.00000 0.00000 0.00030 0.00030 1.25629 D46 -3.02100 0.00000 0.00000 0.00028 0.00028 -3.02072 D47 -3.11399 0.00000 0.00000 0.00038 0.00038 -3.11362 D48 -0.87138 0.00000 0.00000 0.00048 0.00048 -0.87090 D49 1.13481 0.00000 0.00000 0.00046 0.00046 1.13528 D50 1.13250 0.00001 0.00000 0.00036 0.00036 1.13286 D51 -2.90808 0.00001 0.00000 0.00047 0.00047 -2.90761 D52 -0.90188 0.00001 0.00000 0.00045 0.00045 -0.90143 D53 -1.76967 0.00000 0.00000 -0.00164 -0.00164 -1.77131 D54 2.49393 0.00000 0.00000 -0.00182 -0.00182 2.49211 D55 0.42200 0.00000 0.00000 -0.00170 -0.00170 0.42031 D56 -0.00129 0.00000 0.00000 0.00242 0.00242 0.00113 D57 -2.09049 0.00000 0.00000 0.00260 0.00260 -2.08789 D58 2.15882 -0.00001 0.00000 0.00244 0.00244 2.16126 D59 2.08771 0.00000 0.00000 0.00259 0.00259 2.09030 D60 -0.00149 0.00000 0.00000 0.00277 0.00277 0.00128 D61 -2.03536 0.00000 0.00000 0.00261 0.00261 -2.03276 D62 -2.16144 0.00001 0.00000 0.00241 0.00241 -2.15902 D63 2.03254 0.00000 0.00000 0.00259 0.00259 2.03513 D64 -0.00133 0.00000 0.00000 0.00243 0.00243 0.00110 D65 -0.45551 0.00000 0.00000 0.00069 0.00069 -0.45482 D66 1.26592 0.00000 0.00000 0.00085 0.00085 1.26677 D67 1.77159 0.00000 0.00000 -0.00199 -0.00199 1.76960 D68 -0.42000 0.00000 0.00000 -0.00204 -0.00204 -0.42204 D69 -2.49183 0.00000 0.00000 -0.00214 -0.00214 -2.49397 D70 0.45462 0.00000 0.00000 0.00097 0.00097 0.45559 D71 -1.26730 0.00000 0.00000 0.00161 0.00161 -1.26570 D72 2.59518 -0.00001 0.00000 -0.00004 -0.00004 2.59514 D73 -2.59493 0.00000 0.00000 -0.00045 -0.00045 -2.59539 D74 -1.57596 -0.00001 0.00000 0.00025 0.00025 -1.57571 D75 -0.48289 0.00000 0.00000 -0.00016 -0.00016 -0.48305 D76 0.48283 0.00000 0.00000 0.00029 0.00029 0.48312 D77 1.57591 0.00000 0.00000 -0.00013 -0.00013 1.57578 D78 1.92845 0.00000 0.00000 -0.00014 -0.00014 1.92831 D79 -2.23980 0.00000 0.00000 0.00006 0.00006 -2.23974 D80 -0.15722 0.00000 0.00000 -0.00001 -0.00001 -0.15724 D81 -1.92787 -0.00001 0.00000 -0.00107 -0.00107 -1.92893 D82 2.24017 0.00000 0.00000 -0.00083 -0.00083 2.23935 D83 0.15769 0.00000 0.00000 -0.00095 -0.00095 0.15674 D84 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D85 1.76434 0.00001 0.00000 0.00290 0.00289 1.76724 D86 -2.00935 -0.00001 0.00000 -0.00082 -0.00082 -2.01017 D87 -1.76725 0.00001 0.00000 0.00306 0.00306 -1.76419 D88 -0.00296 0.00002 0.00000 0.00606 0.00606 0.00309 D89 2.50653 0.00000 0.00000 0.00234 0.00234 2.50887 D90 2.01017 0.00000 0.00000 -0.00085 -0.00085 2.00932 D91 -2.50873 0.00001 0.00000 0.00215 0.00215 -2.50658 D92 0.00076 -0.00001 0.00000 -0.00156 -0.00156 -0.00080 D93 1.91066 0.00000 0.00000 0.00021 0.00021 1.91086 D94 -0.09896 0.00001 0.00000 0.00154 0.00154 -0.09741 D95 -2.69410 0.00000 0.00000 -0.00197 -0.00197 -2.69607 D96 -1.91058 0.00000 0.00000 -0.00034 -0.00034 -1.91092 D97 0.09774 0.00001 0.00000 0.00096 0.00096 0.09870 D98 2.69622 -0.00001 0.00000 -0.00234 -0.00234 2.69388 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003096 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-2.148701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118571 0.703512 -0.657271 2 6 0 -2.118142 -0.704243 -0.657153 3 6 0 -1.175270 -1.364324 0.116308 4 6 0 -1.177064 1.364713 0.116552 5 1 0 -2.684165 1.243763 -1.414006 6 1 0 -2.683402 -1.245018 -1.413737 7 1 0 -1.072853 -2.444523 0.022677 8 1 0 -1.074775 2.444836 0.022047 9 6 0 -0.729873 0.779570 1.440559 10 1 0 -1.419121 1.142381 2.215733 11 1 0 0.253073 1.184160 1.705868 12 6 0 -0.729691 -0.778603 1.440756 13 1 0 -1.419814 -1.141416 2.215112 14 1 0 0.253036 -1.182854 1.707244 15 6 0 2.432094 -0.000074 0.334589 16 6 0 0.740185 0.694202 -0.998348 17 6 0 0.739481 -0.695009 -0.997592 18 1 0 2.265852 0.000383 1.420585 19 1 0 0.459458 1.344272 -1.810155 20 1 0 0.460388 -1.344912 -1.810196 21 1 0 3.508619 -0.000092 0.118400 22 8 0 1.823046 -1.148146 -0.248468 23 8 0 1.823113 1.147792 -0.249190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400872 1.386707 0.000000 4 C 1.386515 2.401005 2.729038 0.000000 5 H 1.088308 2.165164 3.379459 2.151415 0.000000 6 H 2.165189 1.088290 2.151681 3.379576 2.488781 7 H 3.386146 2.140881 1.089076 3.811817 4.273621 8 H 2.140839 3.386241 3.811651 1.089064 2.468797 9 C 2.516973 2.920511 2.558964 1.515047 3.490454 10 H 2.989313 3.485990 3.278814 2.124756 3.845208 11 H 3.382328 3.843514 3.325904 2.145651 4.285386 12 C 2.920167 2.516853 1.515181 2.558801 4.007443 13 H 3.484625 2.988092 2.124728 3.277738 4.523070 14 H 3.843674 3.382592 2.145709 3.326498 4.925223 15 C 4.710348 4.709996 3.862888 3.864739 5.548046 16 C 2.879046 3.200328 3.024724 2.316988 3.492987 17 C 3.200023 2.877846 2.314094 3.026040 3.956461 18 H 4.902555 4.902336 3.924905 3.926267 5.838113 19 H 2.895850 3.488531 3.704063 2.528008 3.170078 20 H 3.489457 2.896339 2.527285 3.706167 4.092238 21 H 5.723809 5.723438 4.878519 4.880402 6.499693 22 O 4.374026 3.987108 3.028149 3.930440 5.233990 23 O 3.987579 4.373780 3.928691 3.030162 4.656346 6 7 8 9 10 6 H 0.000000 7 H 2.469000 0.000000 8 H 4.273661 4.889360 0.000000 9 C 4.007771 3.538757 2.214553 0.000000 10 H 4.524504 4.218445 2.574340 1.098904 0.000000 11 H 4.925010 4.214090 2.487517 1.095567 1.748696 12 C 3.490367 2.214498 3.538697 1.558173 2.183136 13 H 3.843948 2.573955 4.217795 2.183149 2.283797 14 H 4.285680 2.487480 4.214630 2.210959 2.908846 15 C 5.547507 4.284540 4.286420 3.439339 4.435737 16 C 3.956522 3.765793 2.720294 2.848969 3.897920 17 C 3.491678 2.717776 3.766937 3.205926 4.284976 18 H 5.837766 4.367913 4.369330 3.095465 3.938964 19 H 4.091349 4.479087 2.630983 3.507212 4.447201 20 H 3.170263 2.630475 4.480628 4.061717 5.091884 21 H 6.499107 5.193678 5.195618 4.507859 5.476008 22 O 4.655674 3.184391 4.623857 3.617498 4.672306 23 O 5.233582 4.622257 3.186478 3.083598 4.072831 11 12 13 14 15 11 H 0.000000 12 C 2.211006 0.000000 13 H 2.909671 1.098877 0.000000 14 H 2.367015 1.095530 1.748735 0.000000 15 C 2.833893 3.438982 4.435790 2.833981 0.000000 16 C 2.791079 3.206076 4.285023 3.328796 2.263028 17 C 3.328148 2.847981 3.896577 2.791194 2.263312 18 H 2.352444 3.095238 3.939430 2.352371 1.098647 19 H 3.525713 4.060677 5.090490 4.336021 3.209125 20 H 4.336115 3.507946 4.447435 3.527271 3.208788 21 H 3.810655 4.507546 5.476155 3.810797 1.098017 22 O 3.424017 3.083262 4.072519 2.508176 1.424418 23 O 2.507708 3.617142 4.672241 3.424133 1.424518 16 17 18 19 20 16 C 0.000000 17 C 1.389211 0.000000 18 H 2.942836 2.942951 0.000000 19 H 1.077232 2.212993 3.937865 0.000000 20 H 2.212548 1.077308 3.937952 2.689184 0.000000 21 H 3.064865 3.065366 1.800044 3.850197 3.849640 22 O 2.264763 1.393065 2.073869 3.241972 2.081957 23 O 1.392736 2.265011 2.073816 2.082012 3.241501 21 22 23 21 H 0.000000 22 O 2.072143 0.000000 23 O 2.072122 2.295937 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 2.109889 -0.702527 -0.727566 2 6 0 2.109176 0.705228 -0.726283 3 6 0 1.192882 1.364463 0.079181 4 6 0 1.195243 -1.364573 0.077133 5 1 0 2.649661 -1.242033 -1.503449 6 1 0 2.648398 1.246747 -1.501119 7 1 0 1.087134 2.444714 -0.010047 8 1 0 1.090035 -2.444643 -0.014740 9 6 0 0.792992 -0.780606 1.415992 10 1 0 1.508150 -1.143885 2.167102 11 1 0 -0.180331 -1.185640 1.714081 12 6 0 0.792497 0.777566 1.417470 13 1 0 1.508355 1.139912 2.168325 14 1 0 -0.180732 1.181372 1.717390 15 6 0 -2.404750 -0.000802 0.418293 16 6 0 -0.758774 -0.693605 -0.971701 17 6 0 -0.758330 0.695605 -0.969834 18 1 0 -2.201853 -0.002100 1.498041 19 1 0 -0.505545 -1.342951 -1.793074 20 1 0 -0.507027 1.346232 -1.790885 21 1 0 -3.487974 -0.000859 0.238656 22 8 0 -1.816016 1.147883 -0.184102 23 8 0 -1.815637 -1.148053 -0.186697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100877 1.0126476 0.9485860 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 650.5193369866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001065 -0.000007 -0.000250 Ang= -0.13 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) = -500.488668834 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 -0.000045751 -0.000014048 -0.000013217 2 6 0.000038808 0.000000348 0.000010069 3 6 -0.000040322 0.000014987 0.000011812 4 6 0.000061393 0.000013345 -0.000011960 5 1 -0.000001446 -0.000002034 0.000001355 6 1 0.000002115 -0.000000788 -0.000002658 7 1 0.000011106 0.000002188 -0.000008581 8 1 -0.000017630 0.000003164 0.000007863 9 6 -0.000004161 -0.000002938 0.000026953 10 1 0.000004696 -0.000002068 0.000000306 11 1 -0.000000316 0.000001387 -0.000020207 12 6 -0.000001192 -0.000005103 -0.000007786 13 1 0.000000788 0.000000015 0.000002132 14 1 0.000014145 -0.000003432 -0.000007182 15 6 -0.000016482 -0.000005636 -0.000010041 16 6 -0.000079341 0.000022578 0.000030338 17 6 0.000070313 -0.000011114 -0.000019029 18 1 -0.000010847 -0.000000304 0.000005548 19 1 0.000019379 0.000000331 -0.000018029 20 1 -0.000015757 0.000000664 0.000013127 21 1 0.000000029 -0.000005616 -0.000000535 22 8 -0.000010026 0.000015383 0.000011470 23 8 0.000020500 -0.000021307 -0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079341 RMS 0.000020327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031446 RMS 0.000005780 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 0.00081 0.00119 0.00219 0.00468 Eigenvalues --- 0.00519 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01986 0.02298 0.02351 0.02523 Eigenvalues --- 0.02900 0.03113 0.03311 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05447 0.05458 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09344 0.11186 Eigenvalues --- 0.11771 0.12154 0.12717 0.15482 0.16203 Eigenvalues --- 0.16907 0.18905 0.23033 0.23909 0.25524 Eigenvalues --- 0.26020 0.27568 0.28225 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33291 0.33989 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38923 Eigenvalues --- 0.40723 0.40979 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56495 -0.56491 -0.17156 0.17133 0.14998 D98 R23 D87 D85 D6 1 -0.14982 0.13129 -0.11581 0.11527 -0.10628 RFO step: Lambda0=3.203409323D-09 Lambda=-3.30513169D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065198 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 2.62050 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R5 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R8 4.37300 0.00000 0.00000 0.00307 0.00307 4.37608 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R11 4.37847 -0.00001 0.00000 -0.00280 -0.00280 4.37567 R12 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R13 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R14 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R15 4.44548 0.00000 0.00000 -0.00424 -0.00424 4.44123 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R17 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R18 4.44534 -0.00001 0.00000 -0.00458 -0.00458 4.44076 R19 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R20 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R21 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R22 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 R23 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R24 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R25 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R26 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R27 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63220 A1 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A2 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A3 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A4 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A5 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A6 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A7 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A8 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A9 1.72788 0.00000 0.00000 -0.00055 -0.00055 1.72733 A10 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A11 1.73927 -0.00001 0.00000 0.00005 0.00005 1.73932 A12 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A13 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A14 2.09900 0.00000 0.00000 -0.00027 -0.00027 2.09873 A15 1.72677 0.00000 0.00000 0.00063 0.00063 1.72739 A16 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A17 1.73913 0.00001 0.00000 0.00008 0.00008 1.73921 A18 1.63534 0.00000 0.00000 0.00051 0.00051 1.63585 A19 1.87949 0.00000 0.00000 -0.00006 -0.00006 1.87943 A20 1.91115 0.00000 0.00000 -0.00012 -0.00012 1.91103 A21 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A22 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A23 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A24 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A25 2.15610 0.00000 0.00000 -0.00053 -0.00053 2.15557 A26 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A27 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A28 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A30 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A31 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A32 2.15592 0.00000 0.00000 -0.00010 -0.00010 2.15582 A33 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A34 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A35 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A36 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A37 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A38 1.87436 0.00000 0.00000 -0.00005 -0.00005 1.87432 A39 1.86367 0.00001 0.00000 0.00064 0.00064 1.86432 A40 1.54314 0.00001 0.00000 0.00105 0.00105 1.54419 A41 1.86536 0.00001 0.00000 0.00015 0.00015 1.86551 A42 2.21898 0.00000 0.00000 -0.00047 -0.00047 2.21851 A43 1.90264 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A44 1.99485 0.00000 0.00000 -0.00034 -0.00034 1.99452 A45 1.86493 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A46 1.54503 0.00000 0.00000 -0.00088 -0.00088 1.54415 A47 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A48 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A49 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A50 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A51 1.05437 0.00000 0.00000 0.00119 0.00119 1.05556 A52 1.82301 0.00000 0.00000 0.00101 0.00101 1.82402 A53 1.82319 0.00000 0.00000 0.00067 0.00067 1.82386 A54 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -0.00080 0.00001 0.00000 0.00078 0.00078 -0.00002 D2 -2.90044 0.00000 0.00000 0.00035 0.00035 -2.90010 D3 2.89961 0.00000 0.00000 0.00043 0.00043 2.90004 D4 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D5 2.99577 0.00000 0.00000 0.00058 0.00058 2.99635 D6 -0.60018 0.00000 0.00000 -0.00080 -0.00080 -0.60098 D7 1.13875 -0.00001 0.00000 0.00013 0.00013 1.13888 D8 0.09661 0.00001 0.00000 0.00094 0.00094 0.09755 D9 2.78384 0.00000 0.00000 -0.00044 -0.00044 2.78340 D10 -1.76041 0.00000 0.00000 0.00049 0.00049 -1.75992 D11 -2.99674 0.00000 0.00000 0.00043 0.00043 -2.99630 D12 0.60190 0.00000 0.00000 -0.00103 -0.00103 0.60088 D13 -1.13892 -0.00001 0.00000 0.00018 0.00018 -1.13874 D14 -0.09837 0.00000 0.00000 0.00088 0.00088 -0.09749 D15 -2.78291 0.00000 0.00000 -0.00058 -0.00058 -2.78349 D16 1.75946 0.00000 0.00000 0.00062 0.00062 1.76008 D17 -0.57041 0.00000 0.00000 0.00141 0.00141 -0.56900 D18 1.53471 0.00000 0.00000 0.00150 0.00150 1.53621 D19 -2.75127 0.00000 0.00000 0.00148 0.00148 -2.74980 D20 3.01216 -0.00001 0.00000 0.00002 0.00002 3.01217 D21 -1.16591 0.00000 0.00000 0.00011 0.00011 -1.16580 D22 0.83129 -0.00001 0.00000 0.00009 0.00009 0.83137 D23 1.22198 0.00000 0.00000 0.00034 0.00034 1.22232 D24 -2.95609 0.00000 0.00000 0.00044 0.00044 -2.95565 D25 -0.95889 0.00000 0.00000 0.00041 0.00041 -0.95847 D26 0.98663 0.00000 0.00000 -0.00016 -0.00016 0.98647 D27 -1.25603 0.00000 0.00000 -0.00025 -0.00025 -1.25628 D28 3.02098 0.00000 0.00000 -0.00025 -0.00025 3.02073 D29 3.11395 0.00000 0.00000 -0.00022 -0.00022 3.11373 D30 0.87129 0.00000 0.00000 -0.00031 -0.00031 0.87098 D31 -1.13489 0.00000 0.00000 -0.00031 -0.00031 -1.13520 D32 -1.13253 -0.00001 0.00000 -0.00026 -0.00026 -1.13279 D33 2.90799 0.00000 0.00000 -0.00035 -0.00035 2.90764 D34 0.90181 0.00000 0.00000 -0.00035 -0.00035 0.90147 D35 -1.53690 0.00000 0.00000 0.00117 0.00117 -1.53573 D36 2.74913 0.00000 0.00000 0.00114 0.00114 2.75027 D37 0.56824 0.00000 0.00000 0.00119 0.00119 0.56943 D38 1.16629 -0.00001 0.00000 -0.00015 -0.00015 1.16615 D39 -0.83086 -0.00001 0.00000 -0.00018 -0.00018 -0.83104 D40 -3.01175 -0.00001 0.00000 -0.00013 -0.00013 -3.01188 D41 2.95579 0.00000 0.00000 0.00017 0.00017 2.95596 D42 0.95863 0.00000 0.00000 0.00014 0.00014 0.95878 D43 -1.22226 0.00000 0.00000 0.00019 0.00019 -1.22207 D44 -0.98643 0.00000 0.00000 -0.00011 -0.00011 -0.98654 D45 1.25629 0.00000 0.00000 -0.00010 -0.00009 1.25619 D46 -3.02072 0.00001 0.00000 -0.00009 -0.00009 -3.02082 D47 -3.11362 0.00000 0.00000 -0.00019 -0.00019 -3.11381 D48 -0.87090 0.00000 0.00000 -0.00018 -0.00018 -0.87107 D49 1.13528 0.00001 0.00000 -0.00017 -0.00017 1.13510 D50 1.13286 -0.00001 0.00000 -0.00016 -0.00016 1.13270 D51 -2.90761 0.00000 0.00000 -0.00015 -0.00015 -2.90775 D52 -0.90143 0.00000 0.00000 -0.00014 -0.00014 -0.90158 D53 -1.77131 0.00000 0.00000 0.00020 0.00020 -1.77111 D54 2.49211 0.00000 0.00000 0.00028 0.00028 2.49239 D55 0.42031 -0.00001 0.00000 0.00018 0.00018 0.42048 D56 0.00113 0.00000 0.00000 -0.00141 -0.00141 -0.00027 D57 -2.08789 0.00000 0.00000 -0.00161 -0.00161 -2.08950 D58 2.16126 0.00000 0.00000 -0.00159 -0.00159 2.15967 D59 2.09030 0.00000 0.00000 -0.00144 -0.00144 2.08886 D60 0.00128 0.00000 0.00000 -0.00164 -0.00164 -0.00037 D61 -2.03276 0.00000 0.00000 -0.00162 -0.00162 -2.03438 D62 -2.15902 0.00000 0.00000 -0.00129 -0.00129 -2.16031 D63 2.03513 0.00000 0.00000 -0.00149 -0.00149 2.03364 D64 0.00110 0.00000 0.00000 -0.00147 -0.00147 -0.00037 D65 -0.45482 0.00000 0.00000 0.00036 0.00036 -0.45446 D66 1.26677 0.00000 0.00000 0.00081 0.00081 1.26759 D67 1.76960 0.00000 0.00000 0.00191 0.00191 1.77152 D68 -0.42204 0.00000 0.00000 0.00203 0.00203 -0.42000 D69 -2.49397 0.00000 0.00000 0.00204 0.00204 -2.49193 D70 0.45559 0.00000 0.00000 -0.00134 -0.00134 0.45425 D71 -1.26570 0.00000 0.00000 -0.00236 -0.00236 -1.26806 D72 2.59514 0.00000 0.00000 -0.00062 -0.00063 2.59451 D73 -2.59539 0.00001 0.00000 0.00088 0.00088 -2.59451 D74 -1.57571 0.00000 0.00000 -0.00076 -0.00076 -1.57647 D75 -0.48305 0.00000 0.00000 0.00075 0.00075 -0.48230 D76 0.48312 0.00000 0.00000 -0.00081 -0.00081 0.48231 D77 1.57578 0.00001 0.00000 0.00070 0.00070 1.57647 D78 1.92831 0.00000 0.00000 -0.00107 -0.00107 1.92724 D79 -2.23974 0.00000 0.00000 -0.00114 -0.00114 -2.24088 D80 -0.15724 0.00000 0.00000 -0.00112 -0.00112 -0.15835 D81 -1.92893 0.00000 0.00000 0.00168 0.00168 -1.92725 D82 2.23935 0.00000 0.00000 0.00152 0.00152 2.24087 D83 0.15674 0.00000 0.00000 0.00160 0.00160 0.15835 D84 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D85 1.76724 -0.00001 0.00000 -0.00142 -0.00142 1.76582 D86 -2.01017 0.00001 0.00000 0.00046 0.00046 -2.00971 D87 -1.76419 -0.00001 0.00000 -0.00166 -0.00166 -1.76585 D88 0.00309 -0.00002 0.00000 -0.00314 -0.00314 -0.00005 D89 2.50887 -0.00001 0.00000 -0.00126 -0.00126 2.50761 D90 2.00932 0.00001 0.00000 0.00040 0.00040 2.00972 D91 -2.50658 0.00000 0.00000 -0.00108 -0.00108 -2.50766 D92 -0.00080 0.00001 0.00000 0.00080 0.00080 -0.00001 D93 1.91086 0.00000 0.00000 -0.00083 -0.00083 1.91003 D94 -0.09741 -0.00001 0.00000 -0.00148 -0.00148 -0.09890 D95 -2.69607 0.00001 0.00000 0.00034 0.00034 -2.69573 D96 -1.91092 0.00000 0.00000 0.00093 0.00093 -1.90999 D97 0.09870 -0.00001 0.00000 0.00021 0.00021 0.09891 D98 2.69388 0.00000 0.00000 0.00191 0.00191 2.69579 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003947 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.636531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118423 0.703584 -0.657252 2 6 0 -2.118395 -0.704170 -0.656909 3 6 0 -1.176071 -1.364625 0.116722 4 6 0 -1.176137 1.364432 0.116078 5 1 0 -2.684003 1.243901 -1.413938 6 1 0 -2.683981 -1.244879 -1.413309 7 1 0 -1.073784 -2.444814 0.022901 8 1 0 -1.073889 2.444584 0.021789 9 6 0 -0.729464 0.779305 1.440354 10 1 0 -1.419059 1.142162 2.215175 11 1 0 0.253367 1.183954 1.705925 12 6 0 -0.729219 -0.778872 1.440657 13 1 0 -1.418411 -1.141656 2.215868 14 1 0 0.253828 -1.183127 1.706018 15 6 0 2.431425 0.000336 0.335016 16 6 0 0.739763 0.694471 -0.998397 17 6 0 0.739909 -0.694750 -0.998109 18 1 0 2.263763 0.000545 1.420817 19 1 0 0.459807 1.344259 -1.810746 20 1 0 0.460058 -1.344966 -1.810153 21 1 0 3.508202 0.000411 0.120196 22 8 0 1.823285 -1.147778 -0.248958 23 8 0 1.823032 1.148063 -0.249432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400948 1.386607 0.000000 4 C 1.386601 2.400932 2.729056 0.000000 5 H 1.088299 2.165176 3.379524 2.151543 0.000000 6 H 2.165176 1.088299 2.151540 3.379515 2.488780 7 H 3.386191 2.140840 1.089071 3.811760 4.273632 8 H 2.140847 3.386189 3.811761 1.089070 2.468890 9 C 2.516921 2.920332 2.558885 1.515122 3.490423 10 H 2.988695 3.485237 3.278190 2.124764 3.844592 11 H 3.382418 3.843599 3.326276 2.145615 4.285473 12 C 2.920409 2.516977 1.515120 2.558905 4.007680 13 H 3.485649 2.989017 2.124820 3.278459 4.524168 14 H 3.843475 3.382347 2.145557 3.326073 4.924981 15 C 4.709593 4.709682 3.863263 3.863054 5.547332 16 C 2.878487 3.200293 3.025522 2.315507 3.492380 17 C 3.200247 2.878612 2.315720 3.025372 3.956571 18 H 4.900632 4.900702 3.923877 3.923702 5.836279 19 H 2.896253 3.489202 3.705304 2.527721 3.170342 20 H 3.489170 2.896380 2.527875 3.705177 4.091985 21 H 5.723441 5.723541 4.879113 4.878893 6.499479 22 O 4.373935 3.987487 3.029337 3.929501 5.233827 23 O 3.987348 4.373975 3.929668 3.029096 4.656030 6 7 8 9 10 6 H 0.000000 7 H 2.468862 0.000000 8 H 4.273645 4.889398 0.000000 9 C 4.007599 3.538739 2.214522 0.000000 10 H 4.523703 4.218018 2.574177 1.098888 0.000000 11 H 4.925126 4.214482 2.487390 1.095548 1.748739 12 C 3.490470 2.214525 3.538736 1.558177 2.183147 13 H 3.844899 2.574120 4.218269 2.183154 2.283818 14 H 4.285410 2.487427 4.214231 2.211013 2.909426 15 C 5.547484 4.285168 4.284820 3.437991 4.434522 16 C 3.956671 3.766578 2.719009 2.848391 3.897176 17 C 3.492571 2.719314 3.766361 3.205932 4.284925 18 H 5.836396 4.367284 4.366981 3.092937 3.936683 19 H 4.092065 4.480093 2.630803 3.507590 4.447361 20 H 3.170565 2.631050 4.479921 4.061193 5.091184 21 H 6.499654 5.194534 5.194152 4.506363 5.474526 22 O 4.656242 3.185784 4.622984 3.617175 4.672106 23 O 5.233923 4.623254 3.185385 3.083277 4.072527 11 12 13 14 15 11 H 0.000000 12 C 2.211002 0.000000 13 H 2.909183 1.098886 0.000000 14 H 2.367081 1.095545 1.748728 0.000000 15 C 2.832716 3.437918 4.434297 2.832342 0.000000 16 C 2.790974 3.205875 4.284925 3.327968 2.263080 17 C 3.328371 2.848332 3.897143 2.790536 2.263094 18 H 2.350199 3.092867 3.936386 2.349949 1.098670 19 H 3.526371 4.061169 5.091277 4.335636 3.209002 20 H 4.336008 3.507508 4.447340 3.525930 3.209030 21 H 3.809103 4.506288 5.474274 3.808745 1.097996 22 O 3.423914 3.083207 4.072346 2.507265 1.424439 23 O 2.507700 3.617107 4.671988 3.423541 1.424429 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 2.942228 2.942239 0.000000 19 H 1.077270 2.212780 3.937362 0.000000 20 H 2.212800 1.077271 3.937375 2.689225 0.000000 21 H 3.065489 3.065501 1.800068 3.850607 3.850644 22 O 2.264853 1.392898 2.073841 3.241682 2.081970 23 O 1.392899 2.264870 2.073831 2.081964 3.241719 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072083 2.295841 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 2.109576 -0.704029 -0.726602 2 6 0 2.109706 0.703726 -0.726715 3 6 0 1.194147 1.364537 0.078120 4 6 0 1.193906 -1.364520 0.078360 5 1 0 2.649192 -1.244654 -1.501802 6 1 0 2.649450 1.244127 -1.501981 7 1 0 1.088858 2.444708 -0.012540 8 1 0 1.088416 -2.444690 -0.012067 9 6 0 0.792325 -0.778916 1.416791 10 1 0 1.507685 -1.141604 2.167971 11 1 0 -0.181007 -1.183367 1.715572 12 6 0 0.792252 0.779261 1.416596 13 1 0 1.507299 1.142214 2.167944 14 1 0 -0.181218 1.183714 1.714912 15 6 0 -2.404048 0.000061 0.418704 16 6 0 -0.758509 -0.694696 -0.970918 17 6 0 -0.758501 0.694525 -0.971076 18 1 0 -2.199770 0.000182 1.498216 19 1 0 -0.506248 -1.344777 -1.792056 20 1 0 -0.506198 1.344448 -1.792329 21 1 0 -3.487472 0.000042 0.240413 22 8 0 -1.815881 1.147918 -0.185871 23 8 0 -1.815883 -1.147923 -0.185607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100588 1.0127523 0.9486927 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 650.5347921679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000583 0.000037 0.000135 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=0.51D-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 -0.000004192 -0.000000670 -0.000001732 2 6 0.000004162 -0.000001745 0.000005312 3 6 -0.000003187 0.000004444 -0.000001780 4 6 0.000004972 0.000000302 0.000000696 5 1 0.000000604 -0.000000352 -0.000000295 6 1 0.000000862 0.000000090 -0.000000792 7 1 0.000001409 0.000000337 -0.000001741 8 1 -0.000001551 0.000000182 -0.000001337 9 6 -0.000000603 -0.000000001 0.000004257 10 1 0.000001472 0.000000306 0.000001346 11 1 -0.000000722 0.000001134 -0.000002347 12 6 0.000000136 -0.000001357 -0.000001323 13 1 -0.000001332 -0.000000584 -0.000000255 14 1 0.000000391 -0.000000942 0.000002796 15 6 0.000002349 -0.000001455 -0.000000465 16 6 -0.000009097 0.000003604 0.000001010 17 6 0.000002539 -0.000002130 -0.000001886 18 1 0.000000258 -0.000000562 -0.000001968 19 1 -0.000000475 0.000000724 -0.000000835 20 1 -0.000001369 0.000000703 0.000000959 21 1 -0.000000381 -0.000000639 -0.000000205 22 8 0.000001265 -0.000002986 0.000002321 23 8 0.000002491 0.000001596 -0.000001734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009097 RMS 0.000002221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004982 RMS 0.000000908 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 --- -0.03854 0.00092 0.00101 0.00219 0.00475 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01986 0.02298 0.02350 0.02523 Eigenvalues --- 0.02898 0.03113 0.03309 0.03333 0.03730 Eigenvalues --- 0.04110 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 0.09350 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15482 0.16206 Eigenvalues --- 0.16907 0.18915 0.23059 0.23909 0.25525 Eigenvalues --- 0.26020 0.27572 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32067 0.33295 0.33997 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38805 0.38923 Eigenvalues --- 0.40725 0.40983 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56529 -0.56493 0.17121 -0.17096 -0.14969 D95 R23 D85 D87 D12 1 0.14945 0.13089 0.11625 -0.11585 0.10659 RFO step: Lambda0=9.884076196D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010192 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R8 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37567 0.00000 0.00000 0.00021 0.00021 4.37588 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44123 0.00000 0.00000 -0.00012 -0.00012 4.44111 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 4.44076 0.00000 0.00000 0.00050 0.00050 4.44126 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R21 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R25 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A8 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A9 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A10 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A11 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A12 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A13 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A14 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A18 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A19 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A20 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A21 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A24 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A25 2.15557 0.00000 0.00000 0.00015 0.00015 2.15572 A26 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A27 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A28 1.91096 0.00000 0.00000 0.00004 0.00005 1.91100 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A30 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A31 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A32 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A46 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54415 A47 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A48 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A49 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A50 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05552 A52 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 A53 1.82386 0.00000 0.00000 0.00010 0.00010 1.82396 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90003 D3 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D5 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D6 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D7 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D8 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D9 2.78340 0.00000 0.00000 0.00010 0.00010 2.78350 D10 -1.75992 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D11 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99631 D12 0.60088 0.00000 0.00000 0.00006 0.00006 0.60094 D13 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D14 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D15 -2.78349 0.00000 0.00000 0.00001 0.00001 -2.78348 D16 1.76008 0.00000 0.00000 -0.00013 -0.00013 1.75994 D17 -0.56900 0.00000 0.00000 -0.00024 -0.00024 -0.56924 D18 1.53621 0.00000 0.00000 -0.00028 -0.00028 1.53594 D19 -2.74980 0.00000 0.00000 -0.00027 -0.00027 -2.75007 D20 3.01217 0.00000 0.00000 -0.00018 -0.00018 3.01199 D21 -1.16580 0.00000 0.00000 -0.00022 -0.00022 -1.16602 D22 0.83137 0.00000 0.00000 -0.00021 -0.00021 0.83116 D23 1.22232 0.00000 0.00000 -0.00015 -0.00015 1.22217 D24 -2.95565 0.00000 0.00000 -0.00019 -0.00019 -2.95584 D25 -0.95847 0.00000 0.00000 -0.00019 -0.00019 -0.95866 D26 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D27 -1.25628 0.00000 0.00000 0.00005 0.00005 -1.25623 D28 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D29 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D30 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D31 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13515 D32 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13275 D33 2.90764 0.00000 0.00000 0.00006 0.00006 2.90771 D34 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D35 -1.53573 0.00000 0.00000 -0.00027 -0.00027 -1.53600 D36 2.75027 0.00000 0.00000 -0.00026 -0.00026 2.75001 D37 0.56943 0.00000 0.00000 -0.00024 -0.00024 0.56919 D38 1.16615 0.00000 0.00000 -0.00017 -0.00017 1.16597 D39 -0.83104 0.00000 0.00000 -0.00017 -0.00017 -0.83120 D40 -3.01188 0.00000 0.00000 -0.00014 -0.00014 -3.01202 D41 2.95596 0.00000 0.00000 -0.00018 -0.00018 2.95578 D42 0.95878 0.00000 0.00000 -0.00017 -0.00017 0.95861 D43 -1.22207 0.00000 0.00000 -0.00014 -0.00014 -1.22221 D44 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D45 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D46 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D47 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D48 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D49 1.13510 0.00000 0.00000 0.00004 0.00004 1.13515 D50 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D51 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90771 D52 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D53 -1.77111 0.00000 0.00000 -0.00016 -0.00016 -1.77126 D54 2.49239 0.00000 0.00000 -0.00019 -0.00019 2.49220 D55 0.42048 0.00000 0.00000 -0.00020 -0.00020 0.42028 D56 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D57 -2.08950 0.00000 0.00000 0.00037 0.00037 -2.08914 D58 2.15967 0.00000 0.00000 0.00037 0.00037 2.16003 D59 2.08886 0.00000 0.00000 0.00036 0.00036 2.08923 D60 -0.00037 0.00000 0.00000 0.00043 0.00043 0.00006 D61 -2.03438 0.00000 0.00000 0.00042 0.00042 -2.03396 D62 -2.16031 0.00000 0.00000 0.00036 0.00036 -2.15995 D63 2.03364 0.00000 0.00000 0.00042 0.00042 2.03407 D64 -0.00037 0.00000 0.00000 0.00042 0.00042 0.00005 D65 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45441 D66 1.26759 0.00000 0.00000 0.00019 0.00019 1.26778 D67 1.77152 0.00000 0.00000 -0.00028 -0.00028 1.77123 D68 -0.42000 0.00000 0.00000 -0.00033 -0.00033 -0.42033 D69 -2.49193 0.00000 0.00000 -0.00032 -0.00032 -2.49225 D70 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D71 -1.26806 0.00000 0.00000 0.00032 0.00032 -1.26774 D72 2.59451 0.00000 0.00000 0.00002 0.00002 2.59454 D73 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59453 D74 -1.57647 0.00000 0.00000 0.00003 0.00003 -1.57644 D75 -0.48230 0.00000 0.00000 -0.00002 -0.00002 -0.48232 D76 0.48231 0.00000 0.00000 0.00002 0.00002 0.48234 D77 1.57647 0.00000 0.00000 -0.00002 -0.00002 1.57646 D78 1.92724 0.00000 0.00000 0.00000 0.00000 1.92725 D79 -2.24088 0.00000 0.00000 0.00001 0.00001 -2.24087 D80 -0.15835 0.00000 0.00000 0.00001 0.00001 -0.15835 D81 -1.92725 0.00000 0.00000 0.00002 0.00002 -1.92723 D82 2.24087 0.00000 0.00000 0.00002 0.00002 2.24089 D83 0.15835 0.00000 0.00000 0.00001 0.00001 0.15836 D84 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D85 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D86 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D87 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D88 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D89 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D90 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D91 -2.50766 0.00000 0.00000 0.00003 0.00003 -2.50763 D92 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D93 1.91003 0.00000 0.00000 -0.00002 -0.00002 1.91001 D94 -0.09890 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D95 -2.69573 0.00000 0.00000 -0.00005 -0.00005 -2.69579 D96 -1.90999 0.00000 0.00000 -0.00004 -0.00004 -1.91004 D97 0.09891 0.00000 0.00000 -0.00002 -0.00002 0.09889 D98 2.69579 0.00000 0.00000 -0.00003 -0.00003 2.69576 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.740414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3157 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,18) 2.3502 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3499 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7791 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2863 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4544 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2856 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2216 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2528 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9688 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5329 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.656 -DE/DX = 0.0 ! ! A12 A(12,3,17) 93.7165 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2229 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2485 -DE/DX = 0.0 ! ! A15 A(1,4,16) 98.9722 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5325 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.6491 -DE/DX = 0.0 ! ! A18 A(9,4,16) 93.7276 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.6833 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.4941 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7312 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6695 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2788 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6644 -DE/DX = 0.0 ! ! A25 A(9,11,18) 123.5052 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7299 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6878 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4899 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2795 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6655 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6689 -DE/DX = 0.0 ! ! A32 A(12,14,18) 123.5194 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0604 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8869 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3904 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8175 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4756 -DE/DX = 0.0 ! ! A41 A(4,16,23) 106.8861 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1112 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.993 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2774 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8152 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4734 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8889 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1133 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9919 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2779 -DE/DX = 0.0 ! ! A51 A(11,18,14) 60.4794 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.5087 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4995 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8825 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8821 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1635 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1602 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6781 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.4337 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 65.2531 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5892 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.4773 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -100.8358 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6756 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4277 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.245 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5856 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4823 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 100.845 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6012 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 88.0186 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5517 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.5848 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.7955 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6343 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 70.034 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.3463 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -54.9166 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5205 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9795 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0749 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.4036 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) 49.9036 -DE/DX = 0.0 ! ! D31 D(7,3,17,22) -65.042 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.9043 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 166.5957 -DE/DX = 0.0 ! ! D34 D(12,3,17,22) 51.6502 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) -87.991 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) 157.5789 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.6257 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) 66.8153 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) -47.6149 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5681 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 169.364 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 54.9338 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -70.0194 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -56.5245 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 71.9746 -DE/DX = 0.0 ! ! D46 D(1,4,16,23) -173.08 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4079 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9088 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 65.0366 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.899 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -166.6019 -DE/DX = 0.0 ! ! D52 D(9,4,16,23) -51.6565 -DE/DX = 0.0 ! ! D53 D(4,9,11,18) -101.477 -DE/DX = 0.0 ! ! D54 D(10,9,11,18) 142.8034 -DE/DX = 0.0 ! ! D55 D(12,9,11,18) 24.0919 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0156 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.7198 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.7398 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 119.6831 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.021 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.5614 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -123.7767 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.5191 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0213 -DE/DX = 0.0 ! ! D65 D(9,11,18,14) -26.0384 -DE/DX = 0.0 ! ! D66 D(9,11,18,15) 72.6273 -DE/DX = 0.0 ! ! D67 D(3,12,14,18) 101.5005 -DE/DX = 0.0 ! ! D68 D(9,12,14,18) -24.0645 -DE/DX = 0.0 ! ! D69 D(13,12,14,18) -142.777 -DE/DX = 0.0 ! ! D70 D(12,14,18,11) 26.0269 -DE/DX = 0.0 ! ! D71 D(12,14,18,15) -72.6544 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) 148.6547 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.6543 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) -90.325 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) -27.634 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) 27.6344 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) 90.3253 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4228 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3928 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.073 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4232 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3924 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0727 -DE/DX = 0.0 ! ! D84 D(4,16,17,3) 0.0012 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1739 -DE/DX = 0.0 ! ! D86 D(4,16,17,22) -115.1479 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1755 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0028 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6754 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1487 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6785 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0004 -DE/DX = 0.0 ! ! D93 D(4,16,23,15) 109.4369 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6664 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4541 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4345 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6669 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118423 0.703584 -0.657252 2 6 0 -2.118395 -0.704170 -0.656909 3 6 0 -1.176071 -1.364625 0.116722 4 6 0 -1.176137 1.364432 0.116078 5 1 0 -2.684003 1.243901 -1.413938 6 1 0 -2.683981 -1.244879 -1.413309 7 1 0 -1.073784 -2.444814 0.022901 8 1 0 -1.073889 2.444584 0.021789 9 6 0 -0.729464 0.779305 1.440354 10 1 0 -1.419059 1.142162 2.215175 11 1 0 0.253367 1.183954 1.705925 12 6 0 -0.729219 -0.778872 1.440657 13 1 0 -1.418411 -1.141656 2.215868 14 1 0 0.253828 -1.183127 1.706018 15 6 0 2.431425 0.000336 0.335016 16 6 0 0.739763 0.694471 -0.998397 17 6 0 0.739909 -0.694750 -0.998109 18 1 0 2.263763 0.000545 1.420817 19 1 0 0.459807 1.344259 -1.810746 20 1 0 0.460058 -1.344966 -1.810153 21 1 0 3.508202 0.000411 0.120196 22 8 0 1.823285 -1.147778 -0.248958 23 8 0 1.823032 1.148063 -0.249432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400948 1.386607 0.000000 4 C 1.386601 2.400932 2.729056 0.000000 5 H 1.088299 2.165176 3.379524 2.151543 0.000000 6 H 2.165176 1.088299 2.151540 3.379515 2.488780 7 H 3.386191 2.140840 1.089071 3.811760 4.273632 8 H 2.140847 3.386189 3.811761 1.089070 2.468890 9 C 2.516921 2.920332 2.558885 1.515122 3.490423 10 H 2.988695 3.485237 3.278190 2.124764 3.844592 11 H 3.382418 3.843599 3.326276 2.145615 4.285473 12 C 2.920409 2.516977 1.515120 2.558905 4.007680 13 H 3.485649 2.989017 2.124820 3.278459 4.524168 14 H 3.843475 3.382347 2.145557 3.326073 4.924981 15 C 4.709593 4.709682 3.863263 3.863054 5.547332 16 C 2.878487 3.200293 3.025522 2.315507 3.492380 17 C 3.200247 2.878612 2.315720 3.025372 3.956571 18 H 4.900632 4.900702 3.923877 3.923702 5.836279 19 H 2.896253 3.489202 3.705304 2.527721 3.170342 20 H 3.489170 2.896380 2.527875 3.705177 4.091985 21 H 5.723441 5.723541 4.879113 4.878893 6.499479 22 O 4.373935 3.987487 3.029337 3.929501 5.233827 23 O 3.987348 4.373975 3.929668 3.029096 4.656030 6 7 8 9 10 6 H 0.000000 7 H 2.468862 0.000000 8 H 4.273645 4.889398 0.000000 9 C 4.007599 3.538739 2.214522 0.000000 10 H 4.523703 4.218018 2.574177 1.098888 0.000000 11 H 4.925126 4.214482 2.487390 1.095548 1.748739 12 C 3.490470 2.214525 3.538736 1.558177 2.183147 13 H 3.844899 2.574120 4.218269 2.183154 2.283818 14 H 4.285410 2.487427 4.214231 2.211013 2.909426 15 C 5.547484 4.285168 4.284820 3.437991 4.434522 16 C 3.956671 3.766578 2.719009 2.848391 3.897176 17 C 3.492571 2.719314 3.766361 3.205932 4.284925 18 H 5.836396 4.367284 4.366981 3.092937 3.936683 19 H 4.092065 4.480093 2.630803 3.507590 4.447361 20 H 3.170565 2.631050 4.479921 4.061193 5.091184 21 H 6.499654 5.194534 5.194152 4.506363 5.474526 22 O 4.656242 3.185784 4.622984 3.617175 4.672106 23 O 5.233923 4.623254 3.185385 3.083277 4.072527 11 12 13 14 15 11 H 0.000000 12 C 2.211002 0.000000 13 H 2.909183 1.098886 0.000000 14 H 2.367081 1.095545 1.748728 0.000000 15 C 2.832716 3.437918 4.434297 2.832342 0.000000 16 C 2.790974 3.205875 4.284925 3.327968 2.263080 17 C 3.328371 2.848332 3.897143 2.790536 2.263094 18 H 2.350199 3.092867 3.936386 2.349949 1.098670 19 H 3.526371 4.061169 5.091277 4.335636 3.209002 20 H 4.336008 3.507508 4.447340 3.525930 3.209030 21 H 3.809103 4.506288 5.474274 3.808745 1.097996 22 O 3.423914 3.083207 4.072346 2.507265 1.424439 23 O 2.507700 3.617107 4.671988 3.423541 1.424429 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 2.942228 2.942239 0.000000 19 H 1.077270 2.212780 3.937362 0.000000 20 H 2.212800 1.077271 3.937375 2.689225 0.000000 21 H 3.065489 3.065501 1.800068 3.850607 3.850644 22 O 2.264853 1.392898 2.073841 3.241682 2.081970 23 O 1.392899 2.264870 2.073831 2.081964 3.241719 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072083 2.295841 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 2.109576 -0.704029 -0.726602 2 6 0 2.109706 0.703726 -0.726715 3 6 0 1.194147 1.364537 0.078120 4 6 0 1.193906 -1.364520 0.078360 5 1 0 2.649192 -1.244654 -1.501802 6 1 0 2.649450 1.244127 -1.501981 7 1 0 1.088858 2.444708 -0.012540 8 1 0 1.088416 -2.444690 -0.012067 9 6 0 0.792325 -0.778916 1.416791 10 1 0 1.507685 -1.141604 2.167971 11 1 0 -0.181007 -1.183367 1.715572 12 6 0 0.792252 0.779261 1.416596 13 1 0 1.507299 1.142214 2.167944 14 1 0 -0.181218 1.183714 1.714912 15 6 0 -2.404048 0.000061 0.418704 16 6 0 -0.758509 -0.694696 -0.970918 17 6 0 -0.758501 0.694525 -0.971076 18 1 0 -2.199770 0.000182 1.498216 19 1 0 -0.506248 -1.344777 -1.792056 20 1 0 -0.506198 1.344448 -1.792329 21 1 0 -3.487472 0.000042 0.240413 22 8 0 -1.815881 1.147918 -0.185871 23 8 0 -1.815883 -1.147923 -0.185607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100588 1.0127523 0.9486927 ********************************************************************** 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 -0.31942 -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 0.86451 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 -- 1.15187 1.18946 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 2.27991 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 -- 2.76591 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.509929 -0.043943 0.553400 0.367131 -0.051752 2 C 0.509929 4.906197 0.553434 -0.043944 -0.051750 0.367130 3 C -0.043943 0.553434 4.999248 -0.022711 0.006077 -0.052126 4 C 0.553400 -0.043944 -0.022711 4.999290 -0.052128 0.006077 5 H 0.367131 -0.051750 0.006077 -0.052128 0.624218 -0.007408 6 H -0.051752 0.367130 -0.052126 0.006077 -0.007408 0.624219 7 H 0.007379 -0.042415 0.361913 0.000137 -0.000145 -0.007995 8 H -0.042416 0.007379 0.000137 0.361915 -0.007994 -0.000145 9 C -0.023518 -0.031229 -0.033027 0.374473 0.005698 -0.000156 10 H -0.005866 0.001689 0.002383 -0.039439 -0.000050 -0.000001 11 H 0.003494 0.001073 0.001390 -0.033811 -0.000199 0.000017 12 C -0.031232 -0.023519 0.374478 -0.033020 -0.000156 0.005698 13 H 0.001687 -0.005860 -0.039430 0.002385 -0.000001 -0.000050 14 H 0.001074 0.003492 -0.033822 0.001387 0.000017 -0.000199 15 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 16 C -0.016904 -0.022830 -0.006325 0.109668 0.000631 -0.000074 17 C -0.022839 -0.016884 0.109651 -0.006325 -0.000074 0.000631 18 H -0.000062 -0.000062 0.000715 0.000715 0.000000 0.000000 19 H -0.004215 0.002106 0.001041 -0.018631 0.000298 0.000020 20 H 0.002107 -0.004214 -0.018621 0.001041 0.000020 0.000298 21 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 22 O 0.000474 0.000580 -0.010794 -0.000389 0.000001 -0.000014 23 O 0.000580 0.000474 -0.000388 -0.010800 -0.000014 0.000001 7 8 9 10 11 12 1 C 0.007379 -0.042416 -0.023518 -0.005866 0.003494 -0.031232 2 C -0.042415 0.007379 -0.031229 0.001689 0.001073 -0.023519 3 C 0.361913 0.000137 -0.033027 0.002383 0.001390 0.374478 4 C 0.000137 0.361915 0.374473 -0.039439 -0.033811 -0.033020 5 H -0.000145 -0.007994 0.005698 -0.000050 -0.000199 -0.000156 6 H -0.007995 -0.000145 -0.000156 -0.000001 0.000017 0.005698 7 H 0.613633 -0.000004 0.005215 -0.000112 -0.000156 -0.051200 8 H -0.000004 0.613631 -0.051199 -0.000655 -0.000667 0.005215 9 C 0.005215 -0.051199 5.060580 0.375820 0.352752 0.333679 10 H -0.000112 -0.000655 0.375820 0.602093 -0.042566 -0.034060 11 H -0.000156 -0.000667 0.352752 -0.042566 0.605942 -0.027677 12 C -0.051200 0.005215 0.333679 -0.034060 -0.027677 5.060601 13 H -0.000657 -0.000112 -0.034061 -0.012447 0.004404 0.375818 14 H -0.000665 -0.000156 -0.027675 0.004406 -0.012412 0.352741 15 C -0.000038 -0.000038 -0.000449 -0.000014 -0.000291 -0.000449 16 C 0.001099 -0.008905 -0.004126 0.002065 -0.010500 -0.014419 17 C -0.008900 0.001100 -0.014423 0.000341 0.000554 -0.004115 18 H 0.000009 0.000009 0.000521 0.000088 -0.001802 0.000523 19 H -0.000034 -0.000381 0.000462 -0.000059 0.000522 0.000286 20 H -0.000379 -0.000034 0.000286 0.000003 -0.000050 0.000460 21 H 0.000000 0.000000 0.000066 -0.000002 0.000259 0.000065 22 O 0.000523 -0.000011 0.000321 -0.000028 0.000123 -0.004502 23 O -0.000011 0.000524 -0.004492 0.000029 0.013072 0.000320 13 14 15 16 17 18 1 C 0.001687 0.001074 -0.000126 -0.016904 -0.022839 -0.000062 2 C -0.005860 0.003492 -0.000126 -0.022830 -0.016884 -0.000062 3 C -0.039430 -0.033822 0.000260 -0.006325 0.109651 0.000715 4 C 0.002385 0.001387 0.000260 0.109668 -0.006325 0.000715 5 H -0.000001 0.000017 0.000000 0.000631 -0.000074 0.000000 6 H -0.000050 -0.000199 0.000000 -0.000074 0.000631 0.000000 7 H -0.000657 -0.000665 -0.000038 0.001099 -0.008900 0.000009 8 H -0.000112 -0.000156 -0.000038 -0.008905 0.001100 0.000009 9 C -0.034061 -0.027675 -0.000449 -0.004126 -0.014423 0.000521 10 H -0.012447 0.004406 -0.000014 0.002065 0.000341 0.000088 11 H 0.004404 -0.012412 -0.000291 -0.010500 0.000554 -0.001802 12 C 0.375818 0.352741 -0.000449 -0.014419 -0.004115 0.000523 13 H 0.602096 -0.042571 -0.000014 0.000341 0.002064 0.000088 14 H -0.042571 0.605954 -0.000292 0.000553 -0.010515 -0.001806 15 C -0.000014 -0.000292 4.669073 -0.058176 -0.058174 0.360618 16 C 0.000341 0.000553 -0.058176 4.923714 0.490220 0.004888 17 C 0.002064 -0.010515 -0.058174 0.490220 4.923718 0.004888 18 H 0.000088 -0.001806 0.360618 0.004888 0.004888 0.665553 19 H 0.000003 -0.000050 0.005649 0.381034 -0.042178 -0.000394 20 H -0.000059 0.000523 0.005649 -0.042178 0.381031 -0.000394 21 H -0.000002 0.000259 0.366229 0.003982 0.003983 -0.072751 22 O 0.000029 0.013086 0.255652 -0.039178 0.230651 -0.050948 23 O -0.000028 0.000124 0.255656 0.230647 -0.039176 -0.050949 19 20 21 22 23 1 C -0.004215 0.002107 0.000006 0.000474 0.000580 2 C 0.002106 -0.004214 0.000006 0.000580 0.000474 3 C 0.001041 -0.018621 -0.000074 -0.010794 -0.000388 4 C -0.018631 0.001041 -0.000074 -0.000389 -0.010800 5 H 0.000298 0.000020 0.000000 0.000001 -0.000014 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 7 H -0.000034 -0.000379 0.000000 0.000523 -0.000011 8 H -0.000381 -0.000034 0.000000 -0.000011 0.000524 9 C 0.000462 0.000286 0.000066 0.000321 -0.004492 10 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 11 H 0.000522 -0.000050 0.000259 0.000123 0.013072 12 C 0.000286 0.000460 0.000065 -0.004502 0.000320 13 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 14 H -0.000050 0.000523 0.000259 0.013086 0.000124 15 C 0.005649 0.005649 0.366229 0.255652 0.255656 16 C 0.381034 -0.042178 0.003982 -0.039178 0.230647 17 C -0.042178 0.381031 0.003983 0.230651 -0.039176 18 H -0.000394 -0.000394 -0.072751 -0.050948 -0.050949 19 H 0.540700 -0.000192 0.000081 0.002500 -0.036732 20 H -0.000192 0.540690 0.000081 -0.036732 0.002500 21 H 0.000081 0.000081 0.618285 -0.035468 -0.035469 22 O 0.002500 -0.036732 -0.035468 8.190559 -0.042486 23 O -0.036732 0.002500 -0.035469 -0.042486 8.190573 Mulliken charges: 1 1 C -0.110652 2 C -0.110655 3 C -0.149465 4 C -0.149478 5 H 0.115826 6 H 0.115828 7 H 0.122802 8 H 0.122809 9 C -0.285516 10 H 0.146382 11 H 0.146531 12 C -0.285534 13 H 0.146374 14 H 0.146546 15 C 0.199142 16 C 0.074772 17 C 0.074773 18 H 0.140552 19 H 0.168165 20 H 0.168164 21 H 0.150538 22 O -0.473951 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005173 3 C -0.026663 4 C -0.026670 9 C 0.007397 12 C 0.007386 15 C 0.490232 16 C 0.242937 17 C 0.242937 22 O -0.473951 23 O -0.473953 Electronic spatial extent (au): = 1462.8655 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= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3296 YYYY= -454.0203 ZZZZ= -400.8116 XXXY= -0.0009 XXXZ= -25.2477 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0021 XXYY= -270.3031 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347921679D+02 E-N=-2.466038086011D+03 KE= 4.958567316442D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|EB1613|23-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.1184228718 ,0.7035841987,-0.6572521536|C,-2.1183952436,-0.7041703205,-0.656908868 6|C,-1.1760711287,-1.3646246462,0.1167218522|C,-1.1761365905,1.3644317 47,0.11607836|H,-2.6840027171,1.2439007274,-1.4139375577|H,-2.68398074 3,-1.244879338,-1.413308772|H,-1.0737836766,-2.4448143424,0.022901079| H,-1.0738889209,2.444583605,0.0217891992|C,-0.729464264,0.7793047513,1 .4403538157|H,-1.4190588802,1.1421619242,2.2151749577|H,0.2533667793,1 .1839537379,1.7059253838|C,-0.729218825,-0.7788723649,1.4406570993|H,- 1.418411218,-1.1416559395,2.2158683683|H,0.2538280905,-1.1831269472,1. 7060183683|C,2.4314247327,0.0003364342,0.3350157427|C,0.7397625587,0.6 944705605,-0.9983972409|C,0.7399088998,-0.6947503801,-0.9981089797|H,2 .2637631361,0.0005452976,1.4208170686|H,0.4598071755,1.3442587757,-1.8 107459907|H,0.4600582726,-1.3449662915,-1.8101532636|H,3.5082015392,0. 0004105735,0.1201955459|O,1.8232851919,-1.1477780964,-0.2489582041|O,1 .8230317031,1.1480633337,-0.2494318099||Version=EM64W-G09RevD.01|State =1-A|HF=-500.488669|RMSD=5.102e-009|RMSF=2.221e-006|Dipole=0.1110869,0 .0000047,-0.1022964|Quadrupole=-1.0473338,-1.3270289,2.3743627,0.00071 69,2.0478014,0.000944|PG=C01 [X(C9H12O2)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 21 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 23 14:40:52 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1184228718,0.7035841987,-0.6572521536 C,0,-2.1183952436,-0.7041703205,-0.6569088686 C,0,-1.1760711287,-1.3646246462,0.1167218522 C,0,-1.1761365905,1.364431747,0.11607836 H,0,-2.6840027171,1.2439007274,-1.4139375577 H,0,-2.683980743,-1.244879338,-1.413308772 H,0,-1.0737836766,-2.4448143424,0.022901079 H,0,-1.0738889209,2.444583605,0.0217891992 C,0,-0.729464264,0.7793047513,1.4403538157 H,0,-1.4190588802,1.1421619242,2.2151749577 H,0,0.2533667793,1.1839537379,1.7059253838 C,0,-0.729218825,-0.7788723649,1.4406570993 H,0,-1.418411218,-1.1416559395,2.2158683683 H,0,0.2538280905,-1.1831269472,1.7060183683 C,0,2.4314247327,0.0003364342,0.3350157427 C,0,0.7397625587,0.6944705605,-0.9983972409 C,0,0.7399088998,-0.6947503801,-0.9981089797 H,0,2.2637631361,0.0005452976,1.4208170686 H,0,0.4598071755,1.3442587757,-1.8107459907 H,0,0.4600582726,-1.3449662915,-1.8101532636 H,0,3.5082015392,0.0004105735,0.1201955459 O,0,1.8232851919,-1.1477780964,-0.2489582041 O,0,1.8230317031,1.1480633337,-0.2494318099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.3502 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3499 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4535 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2863 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4544 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7792 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2856 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2216 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.2528 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9688 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5329 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.656 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 93.7165 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2229 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.2485 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 98.9722 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5325 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.6491 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 93.7276 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.6833 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.4941 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.7312 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6695 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2788 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.6644 calculate D2E/DX2 analytically ! ! A25 A(9,11,18) 123.5052 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7299 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.6878 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.4899 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2795 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6655 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6689 calculate D2E/DX2 analytically ! ! A32 A(12,14,18) 123.5194 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0604 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8871 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8869 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7872 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7874 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3904 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 106.8175 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.4756 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 106.8861 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1112 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.993 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2774 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8152 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4734 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 106.8889 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1133 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9919 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2779 calculate D2E/DX2 analytically ! ! A51 A(11,18,14) 60.4794 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 104.5087 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 104.4995 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8825 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -166.1635 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 166.1602 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.6781 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -34.4337 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 65.2531 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.5892 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 159.4773 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -100.8358 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.6756 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 34.4277 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.245 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.5856 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -159.4823 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 100.845 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -32.6012 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 88.0186 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5517 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.5848 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.7955 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.6343 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 70.034 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.3463 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -54.9166 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 56.5205 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.9795 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.0749 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.4036 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) 49.9036 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,22) -65.042 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.9043 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 166.5957 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,22) 51.6502 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) -87.991 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) 157.5789 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 32.6257 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) 66.8153 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) -47.6149 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.5681 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 169.364 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 54.9338 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -70.0194 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -56.5245 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 71.9746 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,23) -173.08 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.4079 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -49.9088 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 65.0366 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.899 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -166.6019 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,23) -51.6565 calculate D2E/DX2 analytically ! ! D53 D(4,9,11,18) -101.477 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,18) 142.8034 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,18) 24.0919 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.0156 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -119.7198 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.7398 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 119.6831 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.021 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.5614 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -123.7767 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.5191 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0213 calculate D2E/DX2 analytically ! ! D65 D(9,11,18,14) -26.0384 calculate D2E/DX2 analytically ! ! D66 D(9,11,18,15) 72.6273 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,18) 101.5005 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,18) -24.0645 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,18) -142.777 calculate D2E/DX2 analytically ! ! D70 D(12,14,18,11) 26.0269 calculate D2E/DX2 analytically ! ! D71 D(12,14,18,15) -72.6544 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) 148.6547 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.6543 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) -90.325 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -27.634 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) 27.6344 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 90.3253 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4228 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3928 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.073 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4232 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3924 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0727 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,3) 0.0012 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 101.1739 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,22) -115.1479 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -101.1755 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0028 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6754 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 115.1487 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6785 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0004 calculate D2E/DX2 analytically ! ! D93 D(4,16,23,15) 109.4369 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6664 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4541 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -109.4345 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6669 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4575 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 -2.118423 0.703584 -0.657252 2 6 0 -2.118395 -0.704170 -0.656909 3 6 0 -1.176071 -1.364625 0.116722 4 6 0 -1.176137 1.364432 0.116078 5 1 0 -2.684003 1.243901 -1.413938 6 1 0 -2.683981 -1.244879 -1.413309 7 1 0 -1.073784 -2.444814 0.022901 8 1 0 -1.073889 2.444584 0.021789 9 6 0 -0.729464 0.779305 1.440354 10 1 0 -1.419059 1.142162 2.215175 11 1 0 0.253367 1.183954 1.705925 12 6 0 -0.729219 -0.778872 1.440657 13 1 0 -1.418411 -1.141656 2.215868 14 1 0 0.253828 -1.183127 1.706018 15 6 0 2.431425 0.000336 0.335016 16 6 0 0.739763 0.694471 -0.998397 17 6 0 0.739909 -0.694750 -0.998109 18 1 0 2.263763 0.000545 1.420817 19 1 0 0.459807 1.344259 -1.810746 20 1 0 0.460058 -1.344966 -1.810153 21 1 0 3.508202 0.000411 0.120196 22 8 0 1.823285 -1.147778 -0.248958 23 8 0 1.823032 1.148063 -0.249432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400948 1.386607 0.000000 4 C 1.386601 2.400932 2.729056 0.000000 5 H 1.088299 2.165176 3.379524 2.151543 0.000000 6 H 2.165176 1.088299 2.151540 3.379515 2.488780 7 H 3.386191 2.140840 1.089071 3.811760 4.273632 8 H 2.140847 3.386189 3.811761 1.089070 2.468890 9 C 2.516921 2.920332 2.558885 1.515122 3.490423 10 H 2.988695 3.485237 3.278190 2.124764 3.844592 11 H 3.382418 3.843599 3.326276 2.145615 4.285473 12 C 2.920409 2.516977 1.515120 2.558905 4.007680 13 H 3.485649 2.989017 2.124820 3.278459 4.524168 14 H 3.843475 3.382347 2.145557 3.326073 4.924981 15 C 4.709593 4.709682 3.863263 3.863054 5.547332 16 C 2.878487 3.200293 3.025522 2.315507 3.492380 17 C 3.200247 2.878612 2.315720 3.025372 3.956571 18 H 4.900632 4.900702 3.923877 3.923702 5.836279 19 H 2.896253 3.489202 3.705304 2.527721 3.170342 20 H 3.489170 2.896380 2.527875 3.705177 4.091985 21 H 5.723441 5.723541 4.879113 4.878893 6.499479 22 O 4.373935 3.987487 3.029337 3.929501 5.233827 23 O 3.987348 4.373975 3.929668 3.029096 4.656030 6 7 8 9 10 6 H 0.000000 7 H 2.468862 0.000000 8 H 4.273645 4.889398 0.000000 9 C 4.007599 3.538739 2.214522 0.000000 10 H 4.523703 4.218018 2.574177 1.098888 0.000000 11 H 4.925126 4.214482 2.487390 1.095548 1.748739 12 C 3.490470 2.214525 3.538736 1.558177 2.183147 13 H 3.844899 2.574120 4.218269 2.183154 2.283818 14 H 4.285410 2.487427 4.214231 2.211013 2.909426 15 C 5.547484 4.285168 4.284820 3.437991 4.434522 16 C 3.956671 3.766578 2.719009 2.848391 3.897176 17 C 3.492571 2.719314 3.766361 3.205932 4.284925 18 H 5.836396 4.367284 4.366981 3.092937 3.936683 19 H 4.092065 4.480093 2.630803 3.507590 4.447361 20 H 3.170565 2.631050 4.479921 4.061193 5.091184 21 H 6.499654 5.194534 5.194152 4.506363 5.474526 22 O 4.656242 3.185784 4.622984 3.617175 4.672106 23 O 5.233923 4.623254 3.185385 3.083277 4.072527 11 12 13 14 15 11 H 0.000000 12 C 2.211002 0.000000 13 H 2.909183 1.098886 0.000000 14 H 2.367081 1.095545 1.748728 0.000000 15 C 2.832716 3.437918 4.434297 2.832342 0.000000 16 C 2.790974 3.205875 4.284925 3.327968 2.263080 17 C 3.328371 2.848332 3.897143 2.790536 2.263094 18 H 2.350199 3.092867 3.936386 2.349949 1.098670 19 H 3.526371 4.061169 5.091277 4.335636 3.209002 20 H 4.336008 3.507508 4.447340 3.525930 3.209030 21 H 3.809103 4.506288 5.474274 3.808745 1.097996 22 O 3.423914 3.083207 4.072346 2.507265 1.424439 23 O 2.507700 3.617107 4.671988 3.423541 1.424429 16 17 18 19 20 16 C 0.000000 17 C 1.389221 0.000000 18 H 2.942228 2.942239 0.000000 19 H 1.077270 2.212780 3.937362 0.000000 20 H 2.212800 1.077271 3.937375 2.689225 0.000000 21 H 3.065489 3.065501 1.800068 3.850607 3.850644 22 O 2.264853 1.392898 2.073841 3.241682 2.081970 23 O 1.392899 2.264870 2.073831 2.081964 3.241719 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072083 2.295841 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 2.109576 -0.704029 -0.726602 2 6 0 2.109706 0.703726 -0.726715 3 6 0 1.194147 1.364537 0.078120 4 6 0 1.193906 -1.364520 0.078360 5 1 0 2.649192 -1.244654 -1.501802 6 1 0 2.649450 1.244127 -1.501981 7 1 0 1.088858 2.444708 -0.012540 8 1 0 1.088416 -2.444690 -0.012067 9 6 0 0.792325 -0.778916 1.416791 10 1 0 1.507685 -1.141604 2.167971 11 1 0 -0.181007 -1.183367 1.715572 12 6 0 0.792252 0.779261 1.416596 13 1 0 1.507299 1.142214 2.167944 14 1 0 -0.181218 1.183714 1.714912 15 6 0 -2.404048 0.000061 0.418704 16 6 0 -0.758509 -0.694696 -0.970918 17 6 0 -0.758501 0.694525 -0.971076 18 1 0 -2.199770 0.000182 1.498216 19 1 0 -0.506248 -1.344777 -1.792056 20 1 0 -0.506198 1.344448 -1.792329 21 1 0 -3.487472 0.000042 0.240413 22 8 0 -1.815881 1.147918 -0.185871 23 8 0 -1.815883 -1.147923 -0.185607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100588 1.0127523 0.9486927 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 650.5347921679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\TS_attempt\endo_ts_opt_631Gd.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=0.35D-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. 57 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= 6.81D-13 9.60D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 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 -0.31942 -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 0.86451 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 -- 1.15187 1.18946 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 2.27991 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 -- 2.76591 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.509929 -0.043943 0.553400 0.367131 -0.051752 2 C 0.509929 4.906197 0.553434 -0.043944 -0.051750 0.367130 3 C -0.043943 0.553434 4.999248 -0.022711 0.006077 -0.052126 4 C 0.553400 -0.043944 -0.022711 4.999290 -0.052128 0.006077 5 H 0.367131 -0.051750 0.006077 -0.052128 0.624218 -0.007408 6 H -0.051752 0.367130 -0.052126 0.006077 -0.007408 0.624219 7 H 0.007379 -0.042415 0.361913 0.000137 -0.000145 -0.007995 8 H -0.042416 0.007379 0.000137 0.361915 -0.007994 -0.000145 9 C -0.023518 -0.031229 -0.033027 0.374473 0.005698 -0.000156 10 H -0.005866 0.001689 0.002383 -0.039439 -0.000050 -0.000001 11 H 0.003494 0.001073 0.001390 -0.033811 -0.000199 0.000017 12 C -0.031232 -0.023519 0.374478 -0.033020 -0.000156 0.005698 13 H 0.001687 -0.005860 -0.039430 0.002385 -0.000001 -0.000050 14 H 0.001074 0.003492 -0.033822 0.001387 0.000017 -0.000199 15 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 16 C -0.016904 -0.022830 -0.006325 0.109668 0.000631 -0.000074 17 C -0.022839 -0.016884 0.109651 -0.006325 -0.000074 0.000631 18 H -0.000062 -0.000062 0.000715 0.000715 0.000000 0.000000 19 H -0.004215 0.002106 0.001041 -0.018631 0.000298 0.000020 20 H 0.002107 -0.004214 -0.018621 0.001041 0.000020 0.000298 21 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 22 O 0.000474 0.000580 -0.010794 -0.000389 0.000001 -0.000014 23 O 0.000580 0.000474 -0.000388 -0.010800 -0.000014 0.000001 7 8 9 10 11 12 1 C 0.007379 -0.042416 -0.023518 -0.005866 0.003494 -0.031232 2 C -0.042415 0.007379 -0.031229 0.001689 0.001073 -0.023519 3 C 0.361913 0.000137 -0.033027 0.002383 0.001390 0.374478 4 C 0.000137 0.361915 0.374473 -0.039439 -0.033811 -0.033020 5 H -0.000145 -0.007994 0.005698 -0.000050 -0.000199 -0.000156 6 H -0.007995 -0.000145 -0.000156 -0.000001 0.000017 0.005698 7 H 0.613633 -0.000004 0.005215 -0.000112 -0.000156 -0.051200 8 H -0.000004 0.613631 -0.051199 -0.000655 -0.000667 0.005215 9 C 0.005215 -0.051199 5.060580 0.375820 0.352752 0.333679 10 H -0.000112 -0.000655 0.375820 0.602093 -0.042566 -0.034060 11 H -0.000156 -0.000667 0.352752 -0.042566 0.605942 -0.027677 12 C -0.051200 0.005215 0.333679 -0.034060 -0.027677 5.060601 13 H -0.000657 -0.000112 -0.034061 -0.012447 0.004404 0.375818 14 H -0.000665 -0.000156 -0.027675 0.004406 -0.012412 0.352741 15 C -0.000038 -0.000038 -0.000449 -0.000014 -0.000291 -0.000449 16 C 0.001099 -0.008905 -0.004126 0.002065 -0.010500 -0.014419 17 C -0.008900 0.001100 -0.014423 0.000341 0.000554 -0.004115 18 H 0.000009 0.000009 0.000521 0.000088 -0.001802 0.000523 19 H -0.000034 -0.000381 0.000462 -0.000059 0.000522 0.000286 20 H -0.000379 -0.000034 0.000286 0.000003 -0.000050 0.000460 21 H 0.000000 0.000000 0.000066 -0.000002 0.000259 0.000065 22 O 0.000523 -0.000011 0.000321 -0.000028 0.000123 -0.004502 23 O -0.000011 0.000524 -0.004492 0.000029 0.013072 0.000320 13 14 15 16 17 18 1 C 0.001687 0.001074 -0.000126 -0.016904 -0.022839 -0.000062 2 C -0.005860 0.003492 -0.000126 -0.022830 -0.016884 -0.000062 3 C -0.039430 -0.033822 0.000260 -0.006325 0.109651 0.000715 4 C 0.002385 0.001387 0.000260 0.109668 -0.006325 0.000715 5 H -0.000001 0.000017 0.000000 0.000631 -0.000074 0.000000 6 H -0.000050 -0.000199 0.000000 -0.000074 0.000631 0.000000 7 H -0.000657 -0.000665 -0.000038 0.001099 -0.008900 0.000009 8 H -0.000112 -0.000156 -0.000038 -0.008905 0.001100 0.000009 9 C -0.034061 -0.027675 -0.000449 -0.004126 -0.014423 0.000521 10 H -0.012447 0.004406 -0.000014 0.002065 0.000341 0.000088 11 H 0.004404 -0.012412 -0.000291 -0.010500 0.000554 -0.001802 12 C 0.375818 0.352741 -0.000449 -0.014419 -0.004115 0.000523 13 H 0.602097 -0.042571 -0.000014 0.000341 0.002064 0.000088 14 H -0.042571 0.605954 -0.000292 0.000553 -0.010515 -0.001806 15 C -0.000014 -0.000292 4.669072 -0.058176 -0.058174 0.360618 16 C 0.000341 0.000553 -0.058176 4.923714 0.490220 0.004888 17 C 0.002064 -0.010515 -0.058174 0.490220 4.923717 0.004888 18 H 0.000088 -0.001806 0.360618 0.004888 0.004888 0.665553 19 H 0.000003 -0.000050 0.005649 0.381034 -0.042178 -0.000394 20 H -0.000059 0.000523 0.005649 -0.042178 0.381031 -0.000394 21 H -0.000002 0.000259 0.366229 0.003982 0.003983 -0.072751 22 O 0.000029 0.013086 0.255652 -0.039178 0.230651 -0.050948 23 O -0.000028 0.000124 0.255656 0.230647 -0.039176 -0.050949 19 20 21 22 23 1 C -0.004215 0.002107 0.000006 0.000474 0.000580 2 C 0.002106 -0.004214 0.000006 0.000580 0.000474 3 C 0.001041 -0.018621 -0.000074 -0.010794 -0.000388 4 C -0.018631 0.001041 -0.000074 -0.000389 -0.010800 5 H 0.000298 0.000020 0.000000 0.000001 -0.000014 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 7 H -0.000034 -0.000379 0.000000 0.000523 -0.000011 8 H -0.000381 -0.000034 0.000000 -0.000011 0.000524 9 C 0.000462 0.000286 0.000066 0.000321 -0.004492 10 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 11 H 0.000522 -0.000050 0.000259 0.000123 0.013072 12 C 0.000286 0.000460 0.000065 -0.004502 0.000320 13 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 14 H -0.000050 0.000523 0.000259 0.013086 0.000124 15 C 0.005649 0.005649 0.366229 0.255652 0.255656 16 C 0.381034 -0.042178 0.003982 -0.039178 0.230647 17 C -0.042178 0.381031 0.003983 0.230651 -0.039176 18 H -0.000394 -0.000394 -0.072751 -0.050948 -0.050949 19 H 0.540700 -0.000192 0.000081 0.002500 -0.036732 20 H -0.000192 0.540690 0.000081 -0.036732 0.002500 21 H 0.000081 0.000081 0.618285 -0.035468 -0.035469 22 O 0.002500 -0.036732 -0.035468 8.190559 -0.042486 23 O -0.036732 0.002500 -0.035469 -0.042486 8.190573 Mulliken charges: 1 1 C -0.110653 2 C -0.110655 3 C -0.149465 4 C -0.149478 5 H 0.115827 6 H 0.115828 7 H 0.122802 8 H 0.122809 9 C -0.285516 10 H 0.146382 11 H 0.146531 12 C -0.285534 13 H 0.146374 14 H 0.146546 15 C 0.199142 16 C 0.074773 17 C 0.074774 18 H 0.140552 19 H 0.168165 20 H 0.168163 21 H 0.150538 22 O -0.473951 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005173 3 C -0.026664 4 C -0.026670 9 C 0.007397 12 C 0.007386 15 C 0.490232 16 C 0.242937 17 C 0.242937 22 O -0.473951 23 O -0.473953 APT charges: 1 1 C -0.099233 2 C -0.099142 3 C 0.123489 4 C 0.123539 5 H 0.001912 6 H 0.001912 7 H -0.027094 8 H -0.027086 9 C 0.068951 10 H -0.041898 11 H -0.021305 12 C 0.068938 13 H -0.041896 14 H -0.021292 15 C 0.788415 16 C 0.345730 17 C 0.345744 18 H -0.070689 19 H 0.008168 20 H 0.008172 21 H -0.078332 22 O -0.678531 23 O -0.678473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097321 2 C -0.097231 3 C 0.096395 4 C 0.096453 9 C 0.005748 12 C 0.005750 15 C 0.639394 16 C 0.353898 17 C 0.353917 22 O -0.678531 23 O -0.678473 Electronic spatial extent (au): = 1462.8655 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= -66.2574 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3298 YYYY= -454.0203 ZZZZ= -400.8116 XXXY= -0.0009 XXXZ= -25.2477 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0021 XXYY= -270.3032 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= -2.4754 ZZXY= 0.0008 N-N= 6.505347921679D+02 E-N=-2.466038076414D+03 KE= 4.958567290004D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.000 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 --- -528.8213 -6.6124 -0.0011 -0.0010 -0.0009 1.1625 Low frequencies --- 12.4764 98.5356 123.3764 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5925287 5.1133302 9.0018066 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 -- -528.8213 98.5308 123.3729 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 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 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 8 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.01 0.00 0.03 9 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 10 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 11 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 12 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 13 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 16 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 19 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 -0.18 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 -- 135.1431 173.0658 200.1019 Red. masses -- 4.5151 4.0357 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 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 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 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 8 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 9 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 10 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 11 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 12 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 13 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 15 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 16 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 17 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 19 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 20 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 21 1 0.00 -0.06 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 -- 244.2595 278.3733 369.6639 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 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 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 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 8 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 11 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 12 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 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 539.4787 592.9143 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 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 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 3 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.04 0.01 4 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.11 -0.03 -0.01 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 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 8 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 9 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 10 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 11 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 12 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 13 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 14 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 19 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 20 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 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 -- 595.6407 707.3968 745.7544 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5963 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 4 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 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 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 8 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 9 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 10 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 11 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 12 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 13 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 16 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 17 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 18 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 19 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 20 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 21 1 0.01 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 -- 782.8987 811.9928 834.9249 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7270 0.0033 19.2685 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 0.03 0.00 0.03 0.10 0.04 0.02 0.06 0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 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 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 8 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 9 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 10 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 11 1 -0.07 0.09 -0.16 0.00 0.04 0.10 0.03 -0.02 0.05 12 6 0.03 0.03 0.02 0.03 0.02 0.03 0.02 0.01 0.06 13 1 -0.15 0.12 0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 16 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 17 6 0.01 0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 18 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 1 -0.36 0.21 -0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 20 1 -0.37 -0.21 -0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 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 -- 840.1805 855.6481 875.8247 Red. masses -- 2.2467 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 2 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 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 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 8 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 9 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 10 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 11 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 12 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 13 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 15 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 17 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 20 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 21 1 0.00 0.00 0.01 -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 -- 924.8034 948.6736 961.8718 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6127 48.4255 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 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 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 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 8 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 9 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 11 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 12 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 13 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 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 -- 962.4941 1007.0752 1012.0949 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9681 19.6776 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 4 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 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 1 0.13 0.11 -0.01 0.23 0.00 0.02 -0.49 0.00 -0.34 8 1 -0.13 0.11 0.01 0.23 0.00 0.02 0.49 0.00 0.33 9 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 10 1 -0.06 -0.07 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 11 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 12 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 13 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 14 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 15 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 17 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 18 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 20 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 21 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.17 -0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2366 1053.6333 1071.1425 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1908 5.9460 96.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 2 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 4 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 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 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 8 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 9 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 10 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 11 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 12 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 13 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 15 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 16 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 17 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 18 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 19 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 20 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 21 1 0.03 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 -- 1095.3056 1111.4546 1158.1961 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9889 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 0.01 0.02 0.04 0.00 -0.06 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 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 8 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 9 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 10 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 11 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 12 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 13 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 14 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 17 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 18 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 19 1 -0.58 0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 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 -- 1184.5426 1184.7828 1206.1931 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0243 0.0019 208.2117 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 4 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.01 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 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 8 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 -0.10 0.00 0.18 9 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 10 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 11 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 12 6 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 13 1 -0.02 -0.03 0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 14 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 19 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 0.31 -0.18 20 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 -0.18 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 -- 1208.1317 1236.3044 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2971 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 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 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 1 0.01 0.00 -0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 8 1 -0.01 0.00 0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 10 1 0.00 -0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 11 1 0.00 0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 13 1 0.00 -0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 14 1 0.00 0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 15 6 0.00 0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 17 6 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 18 1 0.00 0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 19 1 0.02 0.03 -0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 20 1 -0.02 0.03 0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 21 1 0.00 -0.71 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 -- 1307.2834 1318.7110 1371.3557 Red. masses -- 1.2656 1.9469 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 0.05 0.05 -0.02 0.04 0.02 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 -0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 -0.02 -0.10 0.02 0.01 -0.03 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 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.17 0.01 -0.28 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.17 0.01 0.28 9 6 0.00 0.00 -0.01 -0.01 0.12 0.08 0.02 -0.08 -0.06 10 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 -0.08 0.24 0.18 11 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 -0.06 0.36 0.27 12 6 0.00 0.00 0.01 -0.01 -0.12 0.08 -0.02 -0.08 0.06 13 1 0.01 0.05 -0.03 0.07 0.23 -0.17 0.08 0.24 -0.18 14 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 0.06 0.36 -0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 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 -- 1403.4383 1453.8207 1464.5495 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0458 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 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 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 8 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 9 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 10 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 11 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 12 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 13 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 14 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 20 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 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 -- 1482.8108 1521.1472 1540.2827 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0275 1.3330 6.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 4 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 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 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 10 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 11 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 12 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 13 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 14 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 19 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 1 0.00 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 -- 1559.5846 1583.0463 1601.7101 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0772 7.1227 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 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 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 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 8 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 9 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 10 1 0.28 0.08 -0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 11 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 12 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 13 1 0.28 -0.09 -0.22 0.04 -0.03 -0.03 -0.11 0.07 0.09 14 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 15 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 20 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.00 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 -- 3017.4180 3020.9019 3036.3410 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5767 106.6122 72.4741 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 10 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 11 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 12 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 13 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 14 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 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 -- 3061.2219 3069.1163 3087.3838 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5419 7.6585 35.9174 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 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 10 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 11 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 12 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 14 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 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 -- 3153.4896 3159.2509 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 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 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 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 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 8 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 11 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8080 3290.9061 3307.6447 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.00 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 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 20 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861611782.016411902.34537 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 509190.0 (Joules/Mol) 121.69934 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.51 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.42 1168.28 1201.27 1208.83 1231.09 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 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 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 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 0.429039D-73 -73.367503 -168.934920 Total V=0 0.689647D+16 15.838627 36.469785 Vib (Bot) 0.908419D-87 -87.041714 -200.420953 Vib (Bot) 1 0.208347D+01 0.318787 0.734033 Vib (Bot) 2 0.165511D+01 0.218827 0.503868 Vib (Bot) 3 0.150653D+01 0.177979 0.409811 Vib (Bot) 4 0.116327D+01 0.065682 0.151238 Vib (Bot) 5 0.996430D+00 -0.001553 -0.003576 Vib (Bot) 6 0.801187D+00 -0.096266 -0.221661 Vib (Bot) 7 0.691253D+00 -0.160363 -0.369249 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708034 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135103 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146021D+03 2.164416 4.983752 Vib (V=0) 1 0.264262D+01 0.422035 0.971772 Vib (V=0) 2 0.222899D+01 0.348107 0.801547 Vib (V=0) 3 0.208734D+01 0.319593 0.735890 Vib (V=0) 4 0.176618D+01 0.247034 0.568817 Vib (V=0) 5 0.161484D+01 0.208130 0.479237 Vib (V=0) 6 0.144440D+01 0.159689 0.367697 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 -0.000004209 -0.000000617 -0.000001716 2 6 0.000004122 -0.000001802 0.000005296 3 6 -0.000003127 0.000004448 -0.000001770 4 6 0.000005034 0.000000282 0.000000751 5 1 0.000000584 -0.000000340 -0.000000318 6 1 0.000000855 0.000000086 -0.000000800 7 1 0.000001400 0.000000327 -0.000001742 8 1 -0.000001560 0.000000188 -0.000001347 9 6 -0.000000581 -0.000000009 0.000004207 10 1 0.000001456 0.000000310 0.000001358 11 1 -0.000000740 0.000001130 -0.000002347 12 6 0.000000173 -0.000001320 -0.000001319 13 1 -0.000001351 -0.000000594 -0.000000242 14 1 0.000000370 -0.000000943 0.000002791 15 6 0.000002341 -0.000001478 -0.000000498 16 6 -0.000009073 0.000003503 0.000001020 17 6 0.000002621 -0.000002058 -0.000001884 18 1 0.000000269 -0.000000557 -0.000001971 19 1 -0.000000474 0.000000719 -0.000000822 20 1 -0.000001371 0.000000722 0.000000993 21 1 -0.000000397 -0.000000636 -0.000000192 22 8 0.000001197 -0.000002919 0.000002294 23 8 0.000002462 0.000001560 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009073 RMS 0.000002213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004951 RMS 0.000000902 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: R11 R8 D89 D91 D95 1 -0.56541 -0.56535 -0.16959 0.16958 0.14496 D98 D87 D85 R23 D6 1 -0.14494 -0.11839 0.11836 0.11436 -0.11054 Angle between quadratic step and forces= 74.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009324 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37608 0.00000 0.00000 -0.00017 -0.00017 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37567 0.00000 0.00000 0.00021 0.00021 4.37589 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44123 0.00000 0.00000 -0.00007 -0.00007 4.44116 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44076 0.00000 0.00000 0.00040 0.00040 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R21 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R22 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A8 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A9 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A12 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A13 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A14 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A18 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A19 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A20 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A21 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A24 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A25 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A26 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A27 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A28 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A30 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A46 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A47 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A48 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A49 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A50 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A52 1.82402 0.00000 0.00000 -0.00004 -0.00004 1.82398 A53 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.90010 0.00000 0.00000 0.00008 0.00008 -2.90002 D3 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D6 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D7 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D8 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D9 2.78340 0.00000 0.00000 0.00009 0.00009 2.78350 D10 -1.75992 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D11 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D12 0.60088 0.00000 0.00000 0.00005 0.00005 0.60092 D13 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D14 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D15 -2.78349 0.00000 0.00000 -0.00001 -0.00001 -2.78350 D16 1.76008 0.00000 0.00000 -0.00015 -0.00015 1.75993 D17 -0.56900 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D18 1.53621 0.00000 0.00000 -0.00024 -0.00024 1.53598 D19 -2.74980 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D20 3.01217 0.00000 0.00000 -0.00017 -0.00017 3.01200 D21 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D22 0.83137 0.00000 0.00000 -0.00020 -0.00020 0.83118 D23 1.22232 0.00000 0.00000 -0.00014 -0.00014 1.22219 D24 -2.95565 0.00000 0.00000 -0.00016 -0.00016 -2.95581 D25 -0.95847 0.00000 0.00000 -0.00016 -0.00016 -0.95864 D26 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D27 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D28 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D29 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D30 0.87098 0.00000 0.00000 0.00004 0.00004 0.87102 D31 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D32 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D33 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D34 0.90147 0.00000 0.00000 0.00008 0.00008 0.90154 D35 -1.53573 0.00000 0.00000 -0.00024 -0.00024 -1.53597 D36 2.75027 0.00000 0.00000 -0.00023 -0.00023 2.75004 D37 0.56943 0.00000 0.00000 -0.00021 -0.00021 0.56921 D38 1.16615 0.00000 0.00000 -0.00015 -0.00015 1.16600 D39 -0.83104 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D40 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D41 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D42 0.95878 0.00000 0.00000 -0.00013 -0.00013 0.95864 D43 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D44 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D45 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D46 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D47 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D48 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D49 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D50 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D51 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D52 -0.90158 0.00000 0.00000 0.00003 0.00003 -0.90154 D53 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D54 2.49239 0.00000 0.00000 -0.00015 -0.00015 2.49224 D55 0.42048 0.00000 0.00000 -0.00016 -0.00016 0.42032 D56 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D57 -2.08950 0.00000 0.00000 0.00032 0.00032 -2.08919 D58 2.15967 0.00000 0.00000 0.00032 0.00032 2.15999 D59 2.08886 0.00000 0.00000 0.00031 0.00031 2.08918 D60 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D61 -2.03438 0.00000 0.00000 0.00036 0.00036 -2.03402 D62 -2.16031 0.00000 0.00000 0.00032 0.00032 -2.16000 D63 2.03364 0.00000 0.00000 0.00037 0.00037 2.03401 D64 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D65 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D66 1.26759 0.00000 0.00000 0.00018 0.00018 1.26777 D67 1.77152 0.00000 0.00000 -0.00027 -0.00027 1.77124 D68 -0.42000 0.00000 0.00000 -0.00031 -0.00031 -0.42031 D69 -2.49193 0.00000 0.00000 -0.00030 -0.00030 -2.49223 D70 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D71 -1.26806 0.00000 0.00000 0.00029 0.00029 -1.26777 D72 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D73 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D74 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D75 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D76 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D77 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D78 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D79 -2.24088 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D80 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D81 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D82 2.24087 0.00000 0.00000 0.00005 0.00005 2.24092 D83 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D86 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D87 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D88 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D89 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D90 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D91 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50765 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 1.91003 0.00000 0.00000 -0.00003 -0.00003 1.91001 D94 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D95 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D96 -1.90999 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D97 0.09891 0.00000 0.00000 0.00002 0.00002 0.09892 D98 2.69579 0.00000 0.00000 0.00001 0.00001 2.69580 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.567145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3157 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,18) 2.3502 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3499 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7791 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2863 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4544 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2856 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2216 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2528 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9688 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5329 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.656 -DE/DX = 0.0 ! ! A12 A(12,3,17) 93.7165 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2229 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2485 -DE/DX = 0.0 ! ! A15 A(1,4,16) 98.9722 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5325 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.6491 -DE/DX = 0.0 ! ! A18 A(9,4,16) 93.7276 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.6833 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.4941 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7312 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6695 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2788 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6644 -DE/DX = 0.0 ! ! A25 A(9,11,18) 123.5052 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7299 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6878 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4899 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2795 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6655 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6689 -DE/DX = 0.0 ! ! A32 A(12,14,18) 123.5194 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0604 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8869 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3904 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8175 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4756 -DE/DX = 0.0 ! ! A41 A(4,16,23) 106.8861 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1112 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.993 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2774 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8152 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4734 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8889 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1133 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9919 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2779 -DE/DX = 0.0 ! ! A51 A(11,18,14) 60.4794 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.5087 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4995 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8825 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8821 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1635 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1602 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6781 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.4337 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 65.2531 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5892 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.4773 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -100.8358 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6756 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4277 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.245 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5856 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4823 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 100.845 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6012 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 88.0186 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5517 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.5848 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.7955 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6343 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 70.034 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.3463 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -54.9166 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5205 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9795 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0749 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.4036 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) 49.9036 -DE/DX = 0.0 ! ! D31 D(7,3,17,22) -65.042 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.9043 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 166.5957 -DE/DX = 0.0 ! ! D34 D(12,3,17,22) 51.6502 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) -87.991 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) 157.5789 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.6257 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) 66.8153 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) -47.6149 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5681 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 169.364 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 54.9338 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -70.0194 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -56.5245 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 71.9746 -DE/DX = 0.0 ! ! D46 D(1,4,16,23) -173.08 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4079 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9088 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 65.0366 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.899 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -166.6019 -DE/DX = 0.0 ! ! D52 D(9,4,16,23) -51.6565 -DE/DX = 0.0 ! ! D53 D(4,9,11,18) -101.477 -DE/DX = 0.0 ! ! D54 D(10,9,11,18) 142.8034 -DE/DX = 0.0 ! ! D55 D(12,9,11,18) 24.0919 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0156 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.7198 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.7398 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 119.6831 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.021 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.5614 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -123.7767 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.5191 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0213 -DE/DX = 0.0 ! ! D65 D(9,11,18,14) -26.0384 -DE/DX = 0.0 ! ! D66 D(9,11,18,15) 72.6273 -DE/DX = 0.0 ! ! D67 D(3,12,14,18) 101.5005 -DE/DX = 0.0 ! ! D68 D(9,12,14,18) -24.0645 -DE/DX = 0.0 ! ! D69 D(13,12,14,18) -142.777 -DE/DX = 0.0 ! ! D70 D(12,14,18,11) 26.0269 -DE/DX = 0.0 ! ! D71 D(12,14,18,15) -72.6544 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) 148.6547 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.6543 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) -90.325 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) -27.634 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) 27.6344 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) 90.3253 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4228 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3928 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.073 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4232 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3924 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0727 -DE/DX = 0.0 ! ! D84 D(4,16,17,3) 0.0012 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1739 -DE/DX = 0.0 ! ! D86 D(4,16,17,22) -115.1479 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1755 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0028 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6754 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1487 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6785 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0004 -DE/DX = 0.0 ! ! D93 D(4,16,23,15) 109.4369 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6664 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4541 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4345 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6669 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C9H12O2|EB1613|23- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.1184228718,0.7035841987,-0.6 572521536|C,-2.1183952436,-0.7041703205,-0.6569088686|C,-1.1760711287, -1.3646246462,0.1167218522|C,-1.1761365905,1.364431747,0.11607836|H,-2 .6840027171,1.2439007274,-1.4139375577|H,-2.683980743,-1.244879338,-1. 413308772|H,-1.0737836766,-2.4448143424,0.022901079|H,-1.0738889209,2. 444583605,0.0217891992|C,-0.729464264,0.7793047513,1.4403538157|H,-1.4 190588802,1.1421619242,2.2151749577|H,0.2533667793,1.1839537379,1.7059 253838|C,-0.729218825,-0.7788723649,1.4406570993|H,-1.418411218,-1.141 6559395,2.2158683683|H,0.2538280905,-1.1831269472,1.7060183683|C,2.431 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DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 12 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 23 14:52:56 2016.