Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7728. 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 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2 _opt3_BY3LP.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 -2.02344 0.70277 -0.70308 H -2.61822 1.24748 -1.42937 C -2.02308 -0.70358 -0.70254 H -2.61762 -1.24906 -1.42847 C 2.3614 0.00041 0.35922 C 0.62838 0.69989 -0.99659 C 0.62854 -0.70116 -0.9958 O 1.69699 1.16509 -0.19893 O 1.69788 -1.16503 -0.19834 C -1.09435 1.3549 0.10029 H -0.93513 2.42873 0.00706 C -1.09426 -1.3549 0.10171 H -0.93503 -2.42883 0.00945 C -0.70356 -0.7698 1.43488 H -1.42271 -1.14093 2.19483 H 0.28757 -1.15968 1.7425 C -0.70331 0.77118 1.43401 H 0.28818 1.161 1.74066 H -1.42186 1.14351 2.1939 H 0.36835 -1.41772 -1.7515 H 0.36799 1.41538 -1.75317 H 2.21829 0.00079 1.44739 H 3.40337 0.00064 0.01236 Add virtual bond connecting atoms C10 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms H16 and H22 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H22 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3906 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.3906 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.4524 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4524 calculate D2E/DX2 analytically ! ! R8 R(5,22) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(5,23) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4011 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.4123 calculate D2E/DX2 analytically ! ! R12 R(6,10) 2.1448 calculate D2E/DX2 analytically ! ! R13 R(6,21) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(7,12) 2.1447 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.0734 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.5075 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.5074 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.541 calculate D2E/DX2 analytically ! ! R24 R(16,22) 2.2719 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(18,22) 2.271 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1506 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.1553 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 117.9402 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1447 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 117.9545 calculate D2E/DX2 analytically ! ! A6 A(4,3,12) 121.1517 calculate D2E/DX2 analytically ! ! A7 A(8,5,9) 106.6762 calculate D2E/DX2 analytically ! ! A8 A(8,5,22) 108.7288 calculate D2E/DX2 analytically ! ! A9 A(8,5,23) 108.2094 calculate D2E/DX2 analytically ! ! A10 A(9,5,22) 108.7434 calculate D2E/DX2 analytically ! ! A11 A(9,5,23) 108.2028 calculate D2E/DX2 analytically ! ! A12 A(22,5,23) 115.9039 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.2074 calculate D2E/DX2 analytically ! ! A14 A(7,6,10) 107.7701 calculate D2E/DX2 analytically ! ! A15 A(7,6,21) 131.8358 calculate D2E/DX2 analytically ! ! A16 A(8,6,10) 102.6102 calculate D2E/DX2 analytically ! ! A17 A(8,6,21) 111.2288 calculate D2E/DX2 analytically ! ! A18 A(10,6,21) 87.8252 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.1989 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 107.7588 calculate D2E/DX2 analytically ! ! A21 A(6,7,20) 131.8452 calculate D2E/DX2 analytically ! ! A22 A(9,7,12) 102.6587 calculate D2E/DX2 analytically ! ! A23 A(9,7,20) 111.2106 calculate D2E/DX2 analytically ! ! A24 A(12,7,20) 87.8266 calculate D2E/DX2 analytically ! ! A25 A(5,8,6) 107.3998 calculate D2E/DX2 analytically ! ! A26 A(5,9,7) 107.4047 calculate D2E/DX2 analytically ! ! A27 A(1,10,6) 95.6226 calculate D2E/DX2 analytically ! ! A28 A(1,10,11) 120.6885 calculate D2E/DX2 analytically ! ! A29 A(1,10,17) 120.1883 calculate D2E/DX2 analytically ! ! A30 A(6,10,11) 98.0388 calculate D2E/DX2 analytically ! ! A31 A(6,10,17) 97.2304 calculate D2E/DX2 analytically ! ! A32 A(11,10,17) 114.798 calculate D2E/DX2 analytically ! ! A33 A(3,12,7) 95.6128 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 120.683 calculate D2E/DX2 analytically ! ! A35 A(3,12,14) 120.1859 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 98.0313 calculate D2E/DX2 analytically ! ! A37 A(7,12,14) 97.2424 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 114.8084 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 107.9241 calculate D2E/DX2 analytically ! ! A40 A(12,14,16) 109.9146 calculate D2E/DX2 analytically ! ! A41 A(12,14,17) 112.8107 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.7618 calculate D2E/DX2 analytically ! ! A43 A(15,14,17) 109.5605 calculate D2E/DX2 analytically ! ! A44 A(16,14,17) 110.5912 calculate D2E/DX2 analytically ! ! A45 A(14,16,22) 122.9635 calculate D2E/DX2 analytically ! ! A46 A(10,17,14) 112.81 calculate D2E/DX2 analytically ! ! A47 A(10,17,18) 109.9115 calculate D2E/DX2 analytically ! ! A48 A(10,17,19) 107.9291 calculate D2E/DX2 analytically ! ! A49 A(14,17,18) 110.5864 calculate D2E/DX2 analytically ! ! A50 A(14,17,19) 109.5659 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 105.7602 calculate D2E/DX2 analytically ! ! A52 A(17,18,22) 123.0067 calculate D2E/DX2 analytically ! ! A53 A(5,22,16) 103.8521 calculate D2E/DX2 analytically ! ! A54 A(5,22,18) 103.8292 calculate D2E/DX2 analytically ! ! A55 A(16,22,18) 61.4394 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 170.2015 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -170.1696 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,12) 0.0315 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,6) -103.6187 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -0.8021 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,17) 154.6348 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,6) 66.4475 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,11) 169.2642 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,17) -35.299 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,7) -66.4917 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -169.292 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 35.2624 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,7) 103.6057 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 0.8055 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -154.6402 calculate D2E/DX2 analytically ! ! D17 D(9,5,8,6) 3.2638 calculate D2E/DX2 analytically ! ! D18 D(22,5,8,6) -113.8499 calculate D2E/DX2 analytically ! ! D19 D(23,5,8,6) 119.4847 calculate D2E/DX2 analytically ! ! D20 D(8,5,9,7) -3.2884 calculate D2E/DX2 analytically ! ! D21 D(22,5,9,7) 113.8156 calculate D2E/DX2 analytically ! ! D22 D(23,5,9,7) -119.5137 calculate D2E/DX2 analytically ! ! D23 D(8,5,22,16) 89.6195 calculate D2E/DX2 analytically ! ! D24 D(8,5,22,18) 26.1329 calculate D2E/DX2 analytically ! ! D25 D(9,5,22,16) -26.1672 calculate D2E/DX2 analytically ! ! D26 D(9,5,22,18) -89.6538 calculate D2E/DX2 analytically ! ! D27 D(23,5,22,16) -148.2752 calculate D2E/DX2 analytically ! ! D28 D(23,5,22,18) 148.2382 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,9) -0.0411 calculate D2E/DX2 analytically ! ! D30 D(8,6,7,12) 110.7636 calculate D2E/DX2 analytically ! ! D31 D(8,6,7,20) -145.7417 calculate D2E/DX2 analytically ! ! D32 D(10,6,7,9) -110.7991 calculate D2E/DX2 analytically ! ! D33 D(10,6,7,12) 0.0056 calculate D2E/DX2 analytically ! ! D34 D(10,6,7,20) 103.5003 calculate D2E/DX2 analytically ! ! D35 D(21,6,7,9) 145.7021 calculate D2E/DX2 analytically ! ! D36 D(21,6,7,12) -103.4933 calculate D2E/DX2 analytically ! ! D37 D(21,6,7,20) 0.0015 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,5) -2.038 calculate D2E/DX2 analytically ! ! D39 D(10,6,8,5) 112.1112 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,5) -155.299 calculate D2E/DX2 analytically ! ! D41 D(7,6,10,1) -58.268 calculate D2E/DX2 analytically ! ! D42 D(7,6,10,11) 179.6027 calculate D2E/DX2 analytically ! ! D43 D(7,6,10,17) 63.1861 calculate D2E/DX2 analytically ! ! D44 D(8,6,10,1) -173.4636 calculate D2E/DX2 analytically ! ! D45 D(8,6,10,11) 64.4072 calculate D2E/DX2 analytically ! ! D46 D(8,6,10,17) -52.0095 calculate D2E/DX2 analytically ! ! D47 D(21,6,10,1) 75.2633 calculate D2E/DX2 analytically ! ! D48 D(21,6,10,11) -46.866 calculate D2E/DX2 analytically ! ! D49 D(21,6,10,17) -163.2827 calculate D2E/DX2 analytically ! ! D50 D(6,7,9,5) 2.1034 calculate D2E/DX2 analytically ! ! D51 D(12,7,9,5) -112.0531 calculate D2E/DX2 analytically ! ! D52 D(20,7,9,5) 155.3406 calculate D2E/DX2 analytically ! ! D53 D(6,7,12,3) 58.259 calculate D2E/DX2 analytically ! ! D54 D(6,7,12,13) -179.6212 calculate D2E/DX2 analytically ! ! D55 D(6,7,12,14) -63.1928 calculate D2E/DX2 analytically ! ! D56 D(9,7,12,3) 173.4627 calculate D2E/DX2 analytically ! ! D57 D(9,7,12,13) -64.4175 calculate D2E/DX2 analytically ! ! D58 D(9,7,12,14) 52.0109 calculate D2E/DX2 analytically ! ! D59 D(20,7,12,3) -75.2802 calculate D2E/DX2 analytically ! ! D60 D(20,7,12,13) 46.8396 calculate D2E/DX2 analytically ! ! D61 D(20,7,12,14) 163.268 calculate D2E/DX2 analytically ! ! D62 D(1,10,17,14) 33.5987 calculate D2E/DX2 analytically ! ! D63 D(1,10,17,18) 157.5192 calculate D2E/DX2 analytically ! ! D64 D(1,10,17,19) -87.5942 calculate D2E/DX2 analytically ! ! D65 D(6,10,17,14) -67.241 calculate D2E/DX2 analytically ! ! D66 D(6,10,17,18) 56.6795 calculate D2E/DX2 analytically ! ! D67 D(6,10,17,19) 171.5662 calculate D2E/DX2 analytically ! ! D68 D(11,10,17,14) -169.5919 calculate D2E/DX2 analytically ! ! D69 D(11,10,17,18) -45.6714 calculate D2E/DX2 analytically ! ! D70 D(11,10,17,19) 69.2153 calculate D2E/DX2 analytically ! ! D71 D(3,12,14,15) 87.5652 calculate D2E/DX2 analytically ! ! D72 D(3,12,14,16) -157.5475 calculate D2E/DX2 analytically ! ! D73 D(3,12,14,17) -33.618 calculate D2E/DX2 analytically ! ! D74 D(7,12,14,15) -171.6 calculate D2E/DX2 analytically ! ! D75 D(7,12,14,16) -56.7126 calculate D2E/DX2 analytically ! ! D76 D(7,12,14,17) 67.2169 calculate D2E/DX2 analytically ! ! D77 D(13,12,14,15) -69.2491 calculate D2E/DX2 analytically ! ! D78 D(13,12,14,16) 45.6382 calculate D2E/DX2 analytically ! ! D79 D(13,12,14,17) 169.5678 calculate D2E/DX2 analytically ! ! D80 D(12,14,16,22) 98.6257 calculate D2E/DX2 analytically ! ! D81 D(15,14,16,22) -145.1188 calculate D2E/DX2 analytically ! ! D82 D(17,14,16,22) -26.5857 calculate D2E/DX2 analytically ! ! D83 D(12,14,17,10) 0.0231 calculate D2E/DX2 analytically ! ! D84 D(12,14,17,18) -123.5246 calculate D2E/DX2 analytically ! ! D85 D(12,14,17,19) 120.2813 calculate D2E/DX2 analytically ! ! D86 D(15,14,17,10) -120.2255 calculate D2E/DX2 analytically ! ! D87 D(15,14,17,18) 116.2269 calculate D2E/DX2 analytically ! ! D88 D(15,14,17,19) 0.0327 calculate D2E/DX2 analytically ! ! D89 D(16,14,17,10) 123.5788 calculate D2E/DX2 analytically ! ! D90 D(16,14,17,18) 0.0312 calculate D2E/DX2 analytically ! ! D91 D(16,14,17,19) -116.163 calculate D2E/DX2 analytically ! ! D92 D(14,16,22,5) -69.2443 calculate D2E/DX2 analytically ! ! D93 D(14,16,22,18) 29.1551 calculate D2E/DX2 analytically ! ! D94 D(10,17,18,22) -98.6452 calculate D2E/DX2 analytically ! ! D95 D(14,17,18,22) 26.5598 calculate D2E/DX2 analytically ! ! D96 D(19,17,18,22) 145.0958 calculate D2E/DX2 analytically ! ! D97 D(17,18,22,5) 69.2902 calculate D2E/DX2 analytically ! ! D98 D(17,18,22,16) -29.1473 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 -2.023441 0.702768 -0.703079 2 1 0 -2.618219 1.247476 -1.429366 3 6 0 -2.023083 -0.703576 -0.702540 4 1 0 -2.617624 -1.249056 -1.428468 5 6 0 2.361395 0.000409 0.359215 6 6 0 0.628383 0.699889 -0.996589 7 6 0 0.628537 -0.701163 -0.995799 8 8 0 1.696993 1.165088 -0.198934 9 8 0 1.697879 -1.165029 -0.198343 10 6 0 -1.094353 1.354896 0.100293 11 1 0 -0.935125 2.428728 0.007061 12 6 0 -1.094256 -1.354904 0.101712 13 1 0 -0.935027 -2.428834 0.009449 14 6 0 -0.703563 -0.769801 1.434881 15 1 0 -1.422712 -1.140929 2.194825 16 1 0 0.287565 -1.159678 1.742496 17 6 0 -0.703307 0.771183 1.434005 18 1 0 0.288176 1.161004 1.740655 19 1 0 -1.421864 1.143506 2.193900 20 1 0 0.368346 -1.417720 -1.751498 21 1 0 0.367986 1.415380 -1.753174 22 1 0 2.218289 0.000792 1.447387 23 1 0 3.403365 0.000639 0.012357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085339 0.000000 3 C 1.406344 2.165425 0.000000 4 H 2.165377 2.496532 1.085357 0.000000 5 C 4.566023 5.436060 4.565804 5.435771 0.000000 6 C 2.668019 3.320779 3.014374 3.810704 2.308854 7 C 3.014912 3.811378 2.667788 3.320384 2.308909 8 O 3.782794 4.487962 4.193386 5.094680 1.452390 9 O 4.194240 5.095518 3.783214 4.488188 1.452367 10 C 1.390641 2.161843 2.396745 3.382016 3.720735 11 H 2.160479 2.508283 3.390946 4.291578 4.109476 12 C 2.396891 3.382166 1.390600 2.161783 3.720847 13 H 3.391058 4.291687 2.160396 2.508110 4.109739 14 C 2.912286 3.992396 2.512785 3.477367 3.338300 15 H 3.486824 4.502052 2.991061 3.816773 4.357933 16 H 3.845815 4.929369 3.394897 4.301526 2.749553 17 C 2.512879 3.477447 2.912310 3.992459 3.337913 18 H 3.394906 4.301586 3.845488 4.929037 2.748380 19 H 2.991426 3.817084 3.487483 4.502860 4.357268 20 H 3.363970 4.015795 2.707258 3.008124 3.230858 21 H 2.707294 3.008399 3.363186 4.014788 3.230791 22 H 4.807239 5.763830 4.807032 5.763568 1.097542 23 H 5.518610 6.316062 5.518454 6.315855 1.098186 6 7 8 9 10 6 C 0.000000 7 C 1.401052 0.000000 8 O 1.412300 2.293357 0.000000 9 O 2.293237 1.412303 2.330117 0.000000 10 C 2.144762 2.897783 2.813748 3.773031 0.000000 11 H 2.537864 3.639641 2.926989 4.459820 1.089569 12 C 2.897572 2.144743 3.772508 2.814623 2.709800 13 H 3.639405 2.537736 4.459510 2.927896 3.788172 14 C 3.137852 2.772617 3.489386 2.930964 2.539327 15 H 4.216720 3.818520 4.558548 3.932674 3.274756 16 H 3.328173 2.797277 3.340685 2.399139 3.305996 17 C 2.772412 3.137763 2.929691 3.489867 1.507457 18 H 2.796582 3.327415 2.397246 3.340270 2.154012 19 H 3.818315 4.216767 3.931080 4.559052 2.129587 20 H 2.263134 1.073422 3.293426 2.060049 3.640881 21 H 1.073385 2.263020 2.060235 3.293118 2.361659 22 H 2.998259 2.998201 2.082716 2.082881 3.823854 23 H 3.034378 3.034563 2.076606 2.076502 4.698001 11 12 13 14 15 11 H 0.000000 12 C 3.788160 0.000000 13 H 4.857563 1.089583 0.000000 14 C 3.510396 1.507424 2.199505 0.000000 15 H 4.215033 2.129505 2.583100 1.110147 0.000000 16 H 4.169336 2.154000 2.471627 1.108587 1.769181 17 C 2.199401 2.539309 3.510436 1.540984 2.180037 18 H 2.471627 3.305608 4.168961 2.192043 2.903843 19 H 2.582823 3.275153 4.215501 2.180094 2.284435 20 H 4.425690 2.361681 2.412896 3.423711 4.342576 21 H 2.413172 3.640498 4.425230 4.010851 5.032694 22 H 4.232426 3.823834 4.232511 3.021786 3.888326 23 H 4.971734 4.698306 4.972323 4.414070 5.418244 16 17 18 19 20 16 H 0.000000 17 C 2.192081 0.000000 18 H 2.320683 1.108618 0.000000 19 H 2.903544 1.110130 1.769173 0.000000 20 H 3.504441 4.010881 4.341817 5.032981 0.000000 21 H 4.342476 3.423561 3.503986 4.342450 2.833101 22 H 2.271888 3.021490 2.270999 3.887646 3.958198 23 H 3.748056 4.413567 3.746714 5.417390 3.786062 21 22 23 21 H 0.000000 22 H 3.958317 0.000000 23 H 3.785778 1.861106 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 2.023441 -0.702768 -0.703079 2 1 0 2.618219 -1.247476 -1.429366 3 6 0 2.023083 0.703576 -0.702540 4 1 0 2.617624 1.249056 -1.428468 5 6 0 -2.361395 -0.000409 0.359215 6 6 0 -0.628383 -0.699889 -0.996589 7 6 0 -0.628537 0.701163 -0.995799 8 8 0 -1.696993 -1.165088 -0.198934 9 8 0 -1.697879 1.165029 -0.198343 10 6 0 1.094353 -1.354896 0.100293 11 1 0 0.935125 -2.428728 0.007061 12 6 0 1.094256 1.354904 0.101712 13 1 0 0.935027 2.428834 0.009449 14 6 0 0.703563 0.769801 1.434881 15 1 0 1.422712 1.140929 2.194825 16 1 0 -0.287565 1.159678 1.742496 17 6 0 0.703307 -0.771183 1.434005 18 1 0 -0.288176 -1.161004 1.740655 19 1 0 1.421864 -1.143506 2.193900 20 1 0 -0.368346 1.417720 -1.751498 21 1 0 -0.367986 -1.415380 -1.753174 22 1 0 -2.218289 -0.000792 1.447387 23 1 0 -3.403365 -0.000639 0.012357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998708 1.0977302 1.0231148 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 660.4733477875 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=164758057. 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) = -500.481854570 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-01 1.62D-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= 2.24D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.91D-07 1.54D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-09 6.12D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-12 1.62D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.98D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 389 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 -- -19.17045 -19.17044 -10.29326 -10.24124 -10.24072 Alpha occ. eigenvalues -- -10.18819 -10.18817 -10.18051 -10.18032 -10.16678 Alpha occ. eigenvalues -- -10.16627 -1.08808 -0.99941 -0.83507 -0.76053 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64130 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58711 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44295 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38836 -0.38587 -0.37218 -0.35577 -0.34718 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31368 -0.27944 -0.20258 Alpha occ. eigenvalues -- -0.18384 Alpha virt. eigenvalues -- 0.00071 0.01775 0.08053 0.10707 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12596 0.13281 0.14450 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16841 0.17583 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22876 0.23536 0.24294 0.25295 Alpha virt. eigenvalues -- 0.30957 0.31388 0.32787 0.35847 0.43749 Alpha virt. eigenvalues -- 0.47157 0.47595 0.49324 0.51334 0.52267 Alpha virt. eigenvalues -- 0.54233 0.54441 0.55285 0.56182 0.57469 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63679 0.64620 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70863 0.72265 0.74501 0.77133 Alpha virt. eigenvalues -- 0.77856 0.80102 0.80763 0.81615 0.83403 Alpha virt. eigenvalues -- 0.85088 0.85166 0.85699 0.88179 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89601 0.91399 0.92471 Alpha virt. eigenvalues -- 0.94193 0.95259 1.00792 1.01485 1.02673 Alpha virt. eigenvalues -- 1.03799 1.09764 1.09865 1.12962 1.18737 Alpha virt. eigenvalues -- 1.18862 1.22322 1.23679 1.28180 1.29226 Alpha virt. eigenvalues -- 1.37839 1.37959 1.42827 1.44449 1.45098 Alpha virt. eigenvalues -- 1.48261 1.50283 1.51865 1.53103 1.62211 Alpha virt. eigenvalues -- 1.64698 1.66557 1.71389 1.73660 1.77193 Alpha virt. eigenvalues -- 1.77559 1.79560 1.85601 1.86275 1.89933 Alpha virt. eigenvalues -- 1.91553 1.93142 1.96922 1.98773 1.99396 Alpha virt. eigenvalues -- 2.00533 2.02748 2.03238 2.05747 2.10421 Alpha virt. eigenvalues -- 2.12863 2.15867 2.16376 2.21795 2.24020 Alpha virt. eigenvalues -- 2.25824 2.27023 2.30431 2.31425 2.32075 Alpha virt. eigenvalues -- 2.38538 2.40988 2.41153 2.44506 2.45772 Alpha virt. eigenvalues -- 2.48404 2.52538 2.54757 2.59562 2.62923 Alpha virt. eigenvalues -- 2.67332 2.69124 2.69858 2.70406 2.73704 Alpha virt. eigenvalues -- 2.75647 2.83398 2.84914 2.85997 2.94544 Alpha virt. eigenvalues -- 3.11847 3.14246 4.01454 4.14538 4.14959 Alpha virt. eigenvalues -- 4.25176 4.27630 4.37373 4.41238 4.46797 Alpha virt. eigenvalues -- 4.51203 4.67784 4.94097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926629 0.368704 0.551129 -0.050673 -0.000148 -0.034457 2 H 0.368704 0.622252 -0.050674 -0.007451 0.000000 0.001180 3 C 0.551129 -0.050674 4.926707 0.368699 -0.000148 -0.033011 4 H -0.050673 -0.007451 0.368699 0.622261 0.000000 -0.000001 5 C -0.000148 0.000000 -0.000148 0.000000 4.680555 -0.052130 6 C -0.034457 0.001180 -0.033011 -0.000001 -0.052130 4.956581 7 C -0.032973 -0.000001 -0.034461 0.001182 -0.052148 0.453028 8 O 0.001073 -0.000032 0.000994 0.000002 0.246411 0.209135 9 O 0.000992 0.000002 0.001069 -0.000032 0.246468 -0.032253 10 C 0.511411 -0.053721 -0.044468 0.006255 0.000317 0.159093 11 H -0.041432 -0.007465 0.007152 -0.000137 -0.000093 -0.014259 12 C -0.044471 0.006256 0.511440 -0.053720 0.000313 -0.011943 13 H 0.007150 -0.000136 -0.041432 -0.007468 -0.000093 0.001867 14 C -0.030715 -0.000188 -0.021565 0.005457 -0.000417 -0.018622 15 H 0.002117 0.000006 -0.006119 -0.000043 -0.000022 0.000377 16 H 0.000942 0.000016 0.003919 -0.000192 -0.000772 0.001396 17 C -0.021557 0.005457 -0.030736 -0.000187 -0.000423 -0.009659 18 H 0.003916 -0.000192 0.000944 0.000016 -0.000785 -0.012460 19 H -0.006110 -0.000043 0.002112 0.000006 -0.000022 0.002673 20 H 0.002518 0.000003 -0.006343 0.000553 0.005573 -0.039892 21 H -0.006342 0.000553 0.002522 0.000003 0.005571 0.382439 22 H -0.000070 0.000000 -0.000070 0.000000 0.357241 0.005206 23 H 0.000013 0.000000 0.000013 0.000000 0.364820 0.003051 7 8 9 10 11 12 1 C -0.032973 0.001073 0.000992 0.511411 -0.041432 -0.044471 2 H -0.000001 -0.000032 0.000002 -0.053721 -0.007465 0.006256 3 C -0.034461 0.000994 0.001069 -0.044468 0.007152 0.511440 4 H 0.001182 0.000002 -0.000032 0.006255 -0.000137 -0.053720 5 C -0.052148 0.246411 0.246468 0.000317 -0.000093 0.000313 6 C 0.453028 0.209135 -0.032253 0.159093 -0.014259 -0.011943 7 C 4.956420 -0.032247 0.209204 -0.011932 0.001866 0.159014 8 O -0.032247 8.238498 -0.040221 -0.021087 0.001399 -0.000633 9 O 0.209204 -0.040221 8.238377 -0.000630 -0.000023 -0.021041 10 C -0.011932 -0.021087 -0.000630 5.029667 0.363142 -0.023860 11 H 0.001866 0.001399 -0.000023 0.363142 0.610280 0.000206 12 C 0.159014 -0.000633 -0.021041 -0.023860 0.000206 5.029683 13 H -0.014261 -0.000023 0.001396 0.000205 -0.000004 0.363152 14 C -0.009656 0.001089 -0.007127 -0.035366 0.005444 0.375288 15 H 0.002673 -0.000035 0.000096 0.002047 -0.000125 -0.038358 16 H -0.012431 -0.000046 0.016319 0.001755 -0.000175 -0.033991 17 C -0.018617 -0.007181 0.001083 0.375292 -0.050007 -0.035343 18 H 0.001401 0.016371 -0.000047 -0.034000 -0.000700 0.001749 19 H 0.000377 0.000097 -0.000035 -0.038345 -0.000812 0.002050 20 H 0.382436 0.002415 -0.037959 0.001793 -0.000048 -0.031312 21 H -0.039915 -0.037941 0.002415 -0.031309 -0.001368 0.001795 22 H 0.005191 -0.047758 -0.047718 0.000908 0.000011 0.000909 23 H 0.003058 -0.037512 -0.037537 -0.000132 0.000001 -0.000132 13 14 15 16 17 18 1 C 0.007150 -0.030715 0.002117 0.000942 -0.021557 0.003916 2 H -0.000136 -0.000188 0.000006 0.000016 0.005457 -0.000192 3 C -0.041432 -0.021565 -0.006119 0.003919 -0.030736 0.000944 4 H -0.007468 0.005457 -0.000043 -0.000192 -0.000187 0.000016 5 C -0.000093 -0.000417 -0.000022 -0.000772 -0.000423 -0.000785 6 C 0.001867 -0.018622 0.000377 0.001396 -0.009659 -0.012460 7 C -0.014261 -0.009656 0.002673 -0.012431 -0.018617 0.001401 8 O -0.000023 0.001089 -0.000035 -0.000046 -0.007181 0.016371 9 O 0.001396 -0.007127 0.000096 0.016319 0.001083 -0.000047 10 C 0.000205 -0.035366 0.002047 0.001755 0.375292 -0.034000 11 H -0.000004 0.005444 -0.000125 -0.000175 -0.050007 -0.000700 12 C 0.363152 0.375288 -0.038358 -0.033991 -0.035343 0.001749 13 H 0.610279 -0.050003 -0.000808 -0.000705 0.005442 -0.000175 14 C -0.050003 5.061432 0.372522 0.352043 0.339176 -0.030486 15 H -0.000808 0.372522 0.604354 -0.040784 -0.032926 0.004665 16 H -0.000705 0.352043 -0.040784 0.608738 -0.030483 -0.014023 17 C 0.005442 0.339176 -0.032926 -0.030483 5.061550 0.352004 18 H -0.000175 -0.030486 0.004665 -0.014023 0.352004 0.608720 19 H -0.000125 -0.032919 -0.013181 0.004661 0.372521 -0.040780 20 H -0.001370 0.001368 -0.000098 0.000685 0.000292 -0.000069 21 H -0.000049 0.000292 0.000006 -0.000069 0.001366 0.000686 22 H 0.000011 0.000551 0.000047 -0.001633 0.000558 -0.001630 23 H 0.000001 0.000098 -0.000002 0.000315 0.000098 0.000316 19 20 21 22 23 1 C -0.006110 0.002518 -0.006342 -0.000070 0.000013 2 H -0.000043 0.000003 0.000553 0.000000 0.000000 3 C 0.002112 -0.006343 0.002522 -0.000070 0.000013 4 H 0.000006 0.000553 0.000003 0.000000 0.000000 5 C -0.000022 0.005573 0.005571 0.357241 0.364820 6 C 0.002673 -0.039892 0.382439 0.005206 0.003051 7 C 0.000377 0.382436 -0.039915 0.005191 0.003058 8 O 0.000097 0.002415 -0.037941 -0.047758 -0.037512 9 O -0.000035 -0.037959 0.002415 -0.047718 -0.037537 10 C -0.038345 0.001793 -0.031309 0.000908 -0.000132 11 H -0.000812 -0.000048 -0.001368 0.000011 0.000001 12 C 0.002050 -0.031312 0.001795 0.000909 -0.000132 13 H -0.000125 -0.001370 -0.000049 0.000011 0.000001 14 C -0.032919 0.001368 0.000292 0.000551 0.000098 15 H -0.013181 -0.000098 0.000006 0.000047 -0.000002 16 H 0.004661 0.000685 -0.000069 -0.001633 0.000315 17 C 0.372521 0.000292 0.001366 0.000558 0.000098 18 H -0.040780 -0.000069 0.000686 -0.001630 0.000316 19 H 0.604336 0.000006 -0.000098 0.000046 -0.000002 20 H 0.000006 0.551239 -0.001040 -0.000368 0.000111 21 H -0.000098 -0.001040 0.551229 -0.000368 0.000111 22 H 0.000046 -0.000368 -0.000368 0.641462 -0.062037 23 H -0.000002 0.000111 0.000111 -0.062037 0.610361 Mulliken charges: 1 1 C -0.107648 2 H 0.115475 3 C -0.107673 4 H 0.115468 5 C 0.199932 6 C 0.082661 7 C 0.082792 8 O -0.492768 9 O -0.492798 10 C -0.157034 11 H 0.127148 12 C -0.157053 13 H 0.127149 14 C -0.277695 15 H 0.143590 16 H 0.144514 17 C -0.277718 18 H 0.144558 19 H 0.143585 20 H 0.169507 21 H 0.169511 22 H 0.149510 23 H 0.154989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007826 3 C 0.007795 5 C 0.504431 6 C 0.252172 7 C 0.252300 8 O -0.492768 9 O -0.492798 10 C -0.029886 12 C -0.029904 14 C 0.010410 17 C 0.010424 APT charges: 1 1 C -0.484168 2 H 0.584627 3 C -0.484600 4 H 0.584525 5 C -0.539784 6 C -0.365309 7 C -0.365243 8 O -0.345452 9 O -0.345379 10 C -0.593024 11 H 0.460276 12 C -0.592900 13 H 0.460307 14 C -0.861399 15 H 0.546123 16 H 0.335042 17 C -0.861174 18 H 0.334917 19 H 0.546164 20 H 0.517998 21 H 0.517953 22 H 0.319874 23 H 0.630625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100459 3 C 0.099925 5 C 0.410715 6 C 0.152644 7 C 0.152756 8 O -0.345452 9 O -0.345379 10 C -0.132748 12 C -0.132594 14 C 0.019766 17 C 0.019908 Electronic spatial extent (au): = 1390.9356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3105 Y= 0.0001 Z= -0.2092 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8572 YY= -66.1583 ZZ= -61.7278 XY= 0.0026 XZ= -2.6001 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2761 YY= -1.5772 ZZ= 2.8533 XY= 0.0026 XZ= -2.6001 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8813 YYY= 0.0109 ZZZ= -2.9488 XYY= 5.2702 XXY= -0.0133 XXZ= 1.4994 XZZ= -3.9441 YZZ= -0.0042 YYZ= -5.0896 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6383 YYYY= -454.7434 ZZZZ= -407.1852 XXXY= 0.0274 XXXZ= -19.5250 YYYX= -0.0018 YYYZ= -0.0101 ZZZX= 0.3657 ZZZY= 0.0099 XXYY= -253.5627 XXZZ= -216.4445 YYZZ= -137.9617 XXYZ= -0.0062 YYXZ= -3.5002 ZZXY= -0.0052 N-N= 6.604733477875D+02 E-N=-2.486000468016D+03 KE= 4.958091676097D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.545 -0.018 175.165 -1.196 0.013 128.432 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 -0.018731325 -0.018690283 0.000438445 2 1 0.000359323 0.000820488 -0.002255586 3 6 -0.018850254 0.018665496 0.000416331 4 1 0.000359499 -0.000822059 -0.002242682 5 6 -0.021051568 -0.000006947 -0.021546855 6 6 0.001296738 0.021042290 0.022361531 7 6 0.001366227 -0.020989999 0.022344832 8 8 0.007585912 -0.017459933 -0.001560500 9 8 0.007519901 0.017428809 -0.001482896 10 6 0.019798259 -0.001111331 -0.006993250 11 1 -0.004461209 0.000263310 0.000192205 12 6 0.019834489 0.001089355 -0.007028756 13 1 -0.004459296 -0.000251070 0.000204150 14 6 0.000860242 -0.008970256 0.012559953 15 1 0.004658736 0.001705964 -0.004546217 16 1 -0.008466148 0.000239671 -0.003103251 17 6 0.000907404 0.008982123 0.012531375 18 1 -0.008495795 -0.000236689 -0.003105634 19 1 0.004644778 -0.001718437 -0.004546438 20 1 0.003589701 0.005357015 -0.009563305 21 1 0.003597007 -0.005330877 -0.009560231 22 1 0.007461447 -0.000009675 -0.001830191 23 1 0.000675934 0.000003036 0.008316967 ------------------------------------------------------------------- Cartesian Forces: Max 0.022361531 RMS 0.010064140 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015336592 RMS 0.003643596 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 0.00056 0.00208 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01977 0.02291 0.02366 0.02509 Eigenvalues --- 0.02912 0.03108 0.03316 0.03319 0.03726 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05784 0.06216 0.06465 Eigenvalues --- 0.08242 0.08438 0.08848 0.09479 0.11216 Eigenvalues --- 0.11796 0.12191 0.12734 0.15493 0.16227 Eigenvalues --- 0.16924 0.18887 0.23092 0.23915 0.25538 Eigenvalues --- 0.26087 0.27580 0.28278 0.29843 0.30384 Eigenvalues --- 0.31014 0.32082 0.33261 0.33973 0.35164 Eigenvalues --- 0.35184 0.36042 0.36145 0.38808 0.38932 Eigenvalues --- 0.40726 0.40983 0.43345 Eigenvectors required to have negative eigenvalues: R15 R12 D35 D31 D40 1 -0.55207 -0.55207 -0.18643 0.18640 0.13888 D52 R10 D36 D34 D16 1 -0.13879 0.13851 -0.11768 0.11761 0.11476 RFO step: Lambda0=4.415243077D-03 Lambda=-1.42161766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193192 RMS(Int)= 0.00050453 Iteration 2 RMS(Cart)= 0.00052617 RMS(Int)= 0.00021427 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05099 0.00172 0.00000 0.00361 0.00361 2.05460 R2 2.65761 -0.01367 0.00000 -0.00168 -0.00220 2.65541 R3 2.62793 0.01532 0.00000 -0.00356 -0.00381 2.62412 R4 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R5 2.62785 0.01534 0.00000 -0.00352 -0.00376 2.62409 R6 2.74462 -0.01323 0.00000 -0.03752 -0.03757 2.70705 R7 2.74458 -0.01323 0.00000 -0.03753 -0.03758 2.70700 R8 2.07405 -0.00234 0.00000 -0.00112 -0.00139 2.07266 R9 2.07527 -0.00199 0.00000 0.00039 0.00039 2.07566 R10 2.64761 0.00391 0.00000 -0.01786 -0.01731 2.63029 R11 2.66886 -0.00855 0.00000 -0.02604 -0.02624 2.64262 R12 4.05301 0.00080 0.00000 0.17504 0.17521 4.22822 R13 2.02840 0.00231 0.00000 0.00384 0.00384 2.03224 R14 2.66887 -0.00853 0.00000 -0.02601 -0.02621 2.64266 R15 4.05298 0.00081 0.00000 0.17508 0.17524 4.22822 R16 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R17 2.05899 -0.00041 0.00000 -0.00084 -0.00084 2.05815 R18 2.84868 0.00303 0.00000 0.00832 0.00844 2.85712 R19 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R20 2.84862 0.00304 0.00000 0.00836 0.00849 2.85711 R21 2.09787 -0.00670 0.00000 -0.01460 -0.01460 2.08327 R22 2.09493 -0.00748 0.00000 -0.01618 -0.01603 2.07889 R23 2.91204 0.00337 0.00000 0.02076 0.02068 2.93272 R24 4.29325 0.00201 0.00000 0.05756 0.05762 4.35087 R25 2.09498 -0.00749 0.00000 -0.01622 -0.01607 2.07892 R26 2.09784 -0.00670 0.00000 -0.01458 -0.01458 2.08326 R27 4.29157 0.00203 0.00000 0.05774 0.05780 4.34937 A1 2.09702 -0.00006 0.00000 -0.00223 -0.00239 2.09463 A2 2.11456 -0.00009 0.00000 -0.00850 -0.00859 2.10597 A3 2.05844 -0.00021 0.00000 0.00592 0.00569 2.06414 A4 2.09692 -0.00004 0.00000 -0.00216 -0.00232 2.09460 A5 2.05869 -0.00025 0.00000 0.00577 0.00554 2.06423 A6 2.11450 -0.00008 0.00000 -0.00844 -0.00853 2.10596 A7 1.86185 0.00449 0.00000 0.01071 0.01077 1.87262 A8 1.89768 -0.00029 0.00000 0.00795 0.00771 1.90539 A9 1.88861 0.00115 0.00000 0.01766 0.01730 1.90591 A10 1.89793 -0.00030 0.00000 0.00779 0.00755 1.90548 A11 1.88850 0.00115 0.00000 0.01774 0.01737 1.90587 A12 2.02290 -0.00537 0.00000 -0.05686 -0.05666 1.96625 A13 1.90603 -0.00242 0.00000 -0.00157 -0.00172 1.90431 A14 1.88094 -0.00063 0.00000 -0.00868 -0.00863 1.87231 A15 2.30097 -0.00509 0.00000 -0.03755 -0.03734 2.26363 A16 1.79089 0.00538 0.00000 0.02010 0.01995 1.81083 A17 1.94131 0.00389 0.00000 0.03375 0.03365 1.97496 A18 1.53284 0.00303 0.00000 0.00502 0.00436 1.53720 A19 1.90588 -0.00241 0.00000 -0.00148 -0.00163 1.90425 A20 1.88075 -0.00061 0.00000 -0.00863 -0.00857 1.87217 A21 2.30113 -0.00511 0.00000 -0.03765 -0.03744 2.26370 A22 1.79173 0.00535 0.00000 0.01978 0.01963 1.81136 A23 1.94099 0.00389 0.00000 0.03388 0.03378 1.97477 A24 1.53286 0.00301 0.00000 0.00499 0.00433 1.53719 A25 1.87448 0.00012 0.00000 -0.00450 -0.00450 1.86998 A26 1.87456 0.00011 0.00000 -0.00457 -0.00456 1.87000 A27 1.66893 0.00668 0.00000 0.03134 0.03111 1.70004 A28 2.10641 -0.00135 0.00000 -0.01242 -0.01284 2.09357 A29 2.09768 -0.00051 0.00000 0.00063 0.00113 2.09881 A30 1.71110 0.00004 0.00000 0.00499 0.00549 1.71659 A31 1.69699 -0.00309 0.00000 -0.03395 -0.03402 1.66297 A32 2.00360 0.00024 0.00000 0.01009 0.01004 2.01365 A33 1.66876 0.00669 0.00000 0.03143 0.03120 1.69996 A34 2.10631 -0.00135 0.00000 -0.01236 -0.01278 2.09353 A35 2.09764 -0.00050 0.00000 0.00061 0.00111 2.09875 A36 1.71097 0.00005 0.00000 0.00501 0.00551 1.71648 A37 1.69720 -0.00310 0.00000 -0.03399 -0.03405 1.66315 A38 2.00378 0.00023 0.00000 0.01002 0.00997 2.01375 A39 1.88363 0.00038 0.00000 -0.00506 -0.00510 1.87853 A40 1.91837 -0.00014 0.00000 0.00334 0.00373 1.92210 A41 1.96892 -0.00116 0.00000 -0.00096 -0.00133 1.96759 A42 1.84589 -0.00036 0.00000 -0.00169 -0.00181 1.84408 A43 1.91219 0.00041 0.00000 -0.00326 -0.00297 1.90922 A44 1.93018 0.00092 0.00000 0.00721 0.00703 1.93721 A45 2.14612 -0.00065 0.00000 0.00483 0.00497 2.15108 A46 1.96891 -0.00116 0.00000 -0.00097 -0.00133 1.96758 A47 1.91832 -0.00015 0.00000 0.00333 0.00372 1.92204 A48 1.88372 0.00038 0.00000 -0.00507 -0.00511 1.87861 A49 1.93010 0.00093 0.00000 0.00728 0.00709 1.93719 A50 1.91228 0.00040 0.00000 -0.00331 -0.00302 1.90926 A51 1.84586 -0.00035 0.00000 -0.00168 -0.00180 1.84406 A52 2.14687 -0.00066 0.00000 0.00473 0.00486 2.15174 A53 1.81256 -0.00012 0.00000 -0.00114 -0.00115 1.81141 A54 1.81216 -0.00011 0.00000 -0.00107 -0.00109 1.81107 A55 1.07232 -0.00009 0.00000 -0.00572 -0.00591 1.06641 D1 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D2 2.97058 -0.00235 0.00000 -0.03214 -0.03241 2.93817 D3 -2.97002 0.00234 0.00000 0.03198 0.03224 -2.93778 D4 0.00055 -0.00001 0.00000 -0.00020 -0.00020 0.00035 D5 -1.80849 -0.00097 0.00000 0.02050 0.02036 -1.78813 D6 -0.01400 0.00297 0.00000 0.04326 0.04313 0.02913 D7 2.69889 -0.00133 0.00000 0.04110 0.04108 2.73997 D8 1.15973 -0.00334 0.00000 -0.01111 -0.01142 1.14831 D9 2.95422 0.00061 0.00000 0.01165 0.01136 2.96557 D10 -0.61608 -0.00369 0.00000 0.00949 0.00931 -0.60678 D11 -1.16050 0.00336 0.00000 0.01140 0.01171 -1.14879 D12 -2.95470 -0.00060 0.00000 -0.01145 -0.01116 -2.96586 D13 0.61544 0.00371 0.00000 -0.00918 -0.00900 0.60644 D14 1.80826 0.00098 0.00000 -0.02045 -0.02031 1.78795 D15 0.01406 -0.00297 0.00000 -0.04330 -0.04317 -0.02911 D16 -2.69898 0.00133 0.00000 -0.04103 -0.04101 -2.73999 D17 0.05696 0.00153 0.00000 0.02062 0.02065 0.07762 D18 -1.98706 -0.00037 0.00000 0.00170 0.00179 -1.98526 D19 2.08540 0.00575 0.00000 0.05552 0.05584 2.14124 D20 -0.05739 -0.00152 0.00000 -0.02043 -0.02047 -0.07786 D21 1.98646 0.00039 0.00000 -0.00141 -0.00150 1.98496 D22 -2.08591 -0.00574 0.00000 -0.05529 -0.05560 -2.14151 D23 1.56416 0.00245 0.00000 0.00756 0.00751 1.57167 D24 0.45611 0.00257 0.00000 0.01385 0.01400 0.47010 D25 -0.45670 -0.00256 0.00000 -0.01366 -0.01380 -0.47051 D26 -1.56475 -0.00244 0.00000 -0.00736 -0.00731 -1.57207 D27 -2.58789 -0.00006 0.00000 -0.00303 -0.00313 -2.59102 D28 2.58724 0.00007 0.00000 0.00326 0.00336 2.59061 D29 -0.00072 0.00002 0.00000 0.00031 0.00031 -0.00041 D30 1.93319 0.00479 0.00000 0.01830 0.01805 1.95124 D31 -2.54367 0.00577 0.00000 -0.00358 -0.00352 -2.54719 D32 -1.93381 -0.00477 0.00000 -0.01799 -0.01773 -1.95154 D33 0.00010 0.00000 0.00000 0.00001 0.00001 0.00010 D34 1.80642 0.00098 0.00000 -0.02187 -0.02156 1.78487 D35 2.54298 -0.00576 0.00000 0.00385 0.00379 2.54677 D36 -1.80630 -0.00098 0.00000 0.02184 0.02153 -1.78476 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 -0.03557 -0.00084 0.00000 -0.01293 -0.01284 -0.04841 D39 1.95671 0.00007 0.00000 -0.01370 -0.01367 1.94304 D40 -2.71048 0.00649 0.00000 0.00799 0.00825 -2.70223 D41 -1.01697 0.00248 0.00000 0.01743 0.01718 -0.99979 D42 3.13466 0.00234 0.00000 0.02204 0.02173 -3.12680 D43 1.10280 0.00276 0.00000 0.01806 0.01767 1.12047 D44 -3.02751 0.00298 0.00000 0.01341 0.01347 -3.01404 D45 1.12412 0.00283 0.00000 0.01803 0.01802 1.14214 D46 -0.90774 0.00326 0.00000 0.01405 0.01396 -0.89378 D47 1.31359 -0.00195 0.00000 -0.02327 -0.02334 1.29026 D48 -0.81797 -0.00209 0.00000 -0.01866 -0.01878 -0.83675 D49 -2.84982 -0.00167 0.00000 -0.02264 -0.02285 -2.87267 D50 0.03671 0.00081 0.00000 0.01244 0.01235 0.04906 D51 -1.95570 -0.00012 0.00000 0.01327 0.01324 -1.94246 D52 2.71121 -0.00651 0.00000 -0.00832 -0.00857 2.70264 D53 1.01681 -0.00248 0.00000 -0.01742 -0.01717 0.99964 D54 -3.13498 -0.00234 0.00000 -0.02196 -0.02165 3.12655 D55 -1.10292 -0.00277 0.00000 -0.01806 -0.01767 -1.12059 D56 3.02750 -0.00296 0.00000 -0.01343 -0.01348 3.01401 D57 -1.12430 -0.00282 0.00000 -0.01797 -0.01796 -1.14226 D58 0.90776 -0.00325 0.00000 -0.01407 -0.01398 0.89378 D59 -1.31389 0.00196 0.00000 0.02338 0.02344 -1.29044 D60 0.81751 0.00211 0.00000 0.01884 0.01897 0.83647 D61 2.84956 0.00168 0.00000 0.02274 0.02295 2.87251 D62 0.58641 0.00323 0.00000 -0.01115 -0.01097 0.57544 D63 2.74923 0.00349 0.00000 0.00013 0.00014 2.74937 D64 -1.52881 0.00320 0.00000 -0.00290 -0.00286 -1.53167 D65 -1.17358 -0.00264 0.00000 -0.02739 -0.02697 -1.20054 D66 0.98924 -0.00238 0.00000 -0.01611 -0.01586 0.97339 D67 2.99439 -0.00267 0.00000 -0.01914 -0.01886 2.97553 D68 -2.95994 -0.00119 0.00000 -0.01833 -0.01819 -2.97812 D69 -0.79712 -0.00093 0.00000 -0.00705 -0.00708 -0.80419 D70 1.20803 -0.00122 0.00000 -0.01008 -0.01008 1.19795 D71 1.52830 -0.00320 0.00000 0.00287 0.00283 1.53113 D72 -2.74972 -0.00350 0.00000 -0.00016 -0.00017 -2.74989 D73 -0.58674 -0.00324 0.00000 0.01105 0.01086 -0.57588 D74 -2.99498 0.00267 0.00000 0.01920 0.01892 -2.97607 D75 -0.98982 0.00238 0.00000 0.01617 0.01592 -0.97391 D76 1.17316 0.00263 0.00000 0.02738 0.02695 1.20011 D77 -1.20862 0.00122 0.00000 0.01012 0.01012 -1.19850 D78 0.79654 0.00093 0.00000 0.00710 0.00712 0.80366 D79 2.95952 0.00119 0.00000 0.01830 0.01815 2.97767 D80 1.72134 -0.00041 0.00000 0.02544 0.02546 1.74680 D81 -2.53280 -0.00023 0.00000 0.02024 0.02033 -2.51247 D82 -0.46401 0.00053 0.00000 0.01917 0.01943 -0.44458 D83 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D84 -2.15591 0.00034 0.00000 -0.00915 -0.00930 -2.16521 D85 2.09930 -0.00001 0.00000 -0.00938 -0.00943 2.08988 D86 -2.09833 0.00000 0.00000 0.00930 0.00935 -2.08898 D87 2.02854 0.00034 0.00000 0.00016 0.00006 2.02860 D88 0.00057 0.00000 0.00000 -0.00007 -0.00007 0.00051 D89 2.15686 -0.00034 0.00000 0.00909 0.00924 2.16610 D90 0.00054 0.00000 0.00000 -0.00005 -0.00005 0.00050 D91 -2.02743 -0.00035 0.00000 -0.00027 -0.00017 -2.02760 D92 -1.20854 -0.00071 0.00000 -0.02222 -0.02232 -1.23086 D93 0.50885 -0.00080 0.00000 -0.02383 -0.02397 0.48489 D94 -1.72168 0.00040 0.00000 -0.02546 -0.02548 -1.74717 D95 0.46356 -0.00053 0.00000 -0.01916 -0.01942 0.44414 D96 2.53240 0.00023 0.00000 -0.02025 -0.02034 2.51206 D97 1.20934 0.00071 0.00000 0.02213 0.02223 1.23157 D98 -0.50872 0.00080 0.00000 0.02385 0.02398 -0.48473 Item Value Threshold Converged? Maximum Force 0.015337 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121713 0.001800 NO RMS Displacement 0.031935 0.001200 NO Predicted change in Energy=-4.928383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072564 0.702159 -0.678394 2 1 0 -2.656836 1.245610 -1.416903 3 6 0 -2.072335 -0.703022 -0.677819 4 1 0 -2.656413 -1.247240 -1.415923 5 6 0 2.384186 0.000386 0.350520 6 6 0 0.689607 0.695362 -1.003705 7 6 0 0.689762 -0.696529 -1.002922 8 8 0 1.746602 1.153713 -0.211087 9 8 0 1.747218 -1.153683 -0.210196 10 6 0 -1.135370 1.360247 0.107016 11 1 0 -0.999533 2.436037 0.004965 12 6 0 -1.135260 -1.360267 0.108407 13 1 0 -0.999336 -2.436145 0.007375 14 6 0 -0.710378 -0.775278 1.436245 15 1 0 -1.413666 -1.140738 2.202506 16 1 0 0.275104 -1.169395 1.725596 17 6 0 -0.710144 0.776652 1.435365 18 1 0 0.275618 1.170785 1.723783 19 1 0 -1.412919 1.143238 2.201551 20 1 0 0.419499 -1.383951 -1.784556 21 1 0 0.419181 1.381781 -1.786148 22 1 0 2.236858 0.000821 1.437384 23 1 0 3.445458 0.000529 0.067384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087247 0.000000 3 C 1.405182 2.164498 0.000000 4 H 2.164483 2.492850 1.087253 0.000000 5 C 4.627502 5.485096 4.627401 5.484937 0.000000 6 C 2.781270 3.416458 3.112877 3.890948 2.277832 7 C 3.113213 3.891402 2.781171 3.416247 2.277842 8 O 3.874056 4.566477 4.271953 5.157785 1.432508 9 O 4.272482 5.158337 3.874371 4.566672 1.432482 10 C 1.388626 2.156462 2.398113 3.381110 3.780978 11 H 2.150513 2.487062 3.386855 4.281437 4.183463 12 C 2.398166 3.381177 1.388608 2.156447 3.781071 13 H 3.386895 4.281494 2.150473 2.487001 4.183617 14 C 2.917203 4.001642 2.515832 3.484919 3.369982 15 H 3.482816 4.510017 2.986924 3.827374 4.376723 16 H 3.846223 4.929890 3.391810 4.297556 2.776230 17 C 2.515893 3.484963 2.917284 4.001743 3.369623 18 H 3.391759 4.297534 3.846001 4.929646 2.775202 19 H 2.987267 3.827664 3.483429 4.510741 4.376121 20 H 3.433050 4.063693 2.810296 3.100937 3.214799 21 H 2.810302 3.101091 3.432556 4.063015 3.214786 22 H 4.851753 5.800404 4.851661 5.800269 1.096805 23 H 5.612223 6.402447 5.612161 6.402340 1.098392 6 7 8 9 10 6 C 0.000000 7 C 1.391892 0.000000 8 O 1.398416 2.273171 0.000000 9 O 2.273140 1.398433 2.307396 0.000000 10 C 2.237480 2.965367 2.906821 3.837940 0.000000 11 H 2.626891 3.698989 3.038469 4.525155 1.089123 12 C 2.965223 2.237478 3.837617 2.907381 2.720515 13 H 3.698804 2.626788 4.524929 3.039014 3.800135 14 C 3.174287 2.813561 3.531495 2.982237 2.551065 15 H 4.251449 3.859599 4.590995 3.976492 3.274669 16 H 3.331399 2.800063 3.363463 2.432007 3.317880 17 C 2.813357 3.174152 2.981372 3.531670 1.511923 18 H 2.799394 3.330660 2.430598 3.362890 2.154233 19 H 3.859388 4.251429 3.975362 4.591169 2.123959 20 H 2.237461 1.075427 3.267529 2.072310 3.677810 21 H 1.075415 2.237416 2.072409 3.267397 2.449727 22 H 2.972421 2.972355 2.070499 2.070543 3.871671 23 H 3.037226 3.037318 2.072074 2.072022 4.778535 11 12 13 14 15 11 H 0.000000 12 C 3.800138 0.000000 13 H 4.872183 1.089126 0.000000 14 C 3.527707 1.511916 2.209897 0.000000 15 H 4.218295 2.123901 2.582315 1.102421 0.000000 16 H 4.193377 2.154265 2.486189 1.100103 1.755052 17 C 2.209830 2.551072 3.527726 1.551930 2.181705 18 H 2.486204 3.317565 4.193031 2.200461 2.902757 19 H 2.582093 3.275039 4.218701 2.181733 2.283977 20 H 4.450657 2.449723 2.516191 3.467082 4.395033 21 H 2.516404 3.677561 4.450334 4.038888 5.062785 22 H 4.296082 3.871682 4.296124 3.047709 3.900628 23 H 5.068880 4.778747 5.069238 4.443718 5.428842 16 17 18 19 20 16 H 0.000000 17 C 2.200465 0.000000 18 H 2.340181 1.100115 0.000000 19 H 2.902452 1.102415 1.755043 0.000000 20 H 3.519666 4.038835 4.342329 5.062952 0.000000 21 H 4.342995 3.466944 3.519197 4.394910 2.765733 22 H 2.302380 3.047414 2.301586 3.899991 3.949846 23 H 3.764245 4.443283 3.763116 5.428101 3.808267 21 22 23 21 H 0.000000 22 H 3.949957 0.000000 23 H 3.808122 1.826914 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 2.068038 -0.702384 -0.708590 2 1 0 2.641616 -1.246024 -1.455296 3 6 0 2.067856 0.702798 -0.708339 4 1 0 2.641275 1.246826 -1.454893 5 6 0 -2.373437 -0.000233 0.384139 6 6 0 -0.698525 -0.695577 -0.994151 7 6 0 -0.698631 0.696314 -0.993690 8 8 0 -1.744026 -1.153710 -0.186309 9 8 0 -1.744566 1.153686 -0.185948 10 6 0 1.142217 -1.360260 0.090369 11 1 0 1.004896 -2.436069 -0.009467 12 6 0 1.142201 1.360255 0.091127 13 1 0 1.004868 2.436114 -0.008192 14 6 0 0.736440 0.775588 1.425073 15 1 0 1.450684 1.141205 2.181057 16 1 0 -0.244768 1.169803 1.728473 17 6 0 0.736151 -0.776342 1.424559 18 1 0 -0.245373 -1.170377 1.727213 19 1 0 1.449860 -1.142771 2.180645 20 1 0 -0.439616 1.383546 -1.779290 21 1 0 -0.439396 -1.382186 -1.780241 22 1 0 -2.210495 -0.000420 1.468772 23 1 0 -3.438671 -0.000409 0.116292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062518 1.0591214 0.9898884 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 656.2850354158 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2_opt3_BY3LP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000110 -0.006223 0.000018 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=164758057. 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) = -500.486815607 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008237563 -0.006039379 0.001197763 2 1 0.000586715 0.000238591 -0.001151617 3 6 -0.008287763 0.006029985 0.001202390 4 1 0.000585410 -0.000239822 -0.001145844 5 6 -0.007240028 -0.000001664 -0.007818543 6 6 -0.000834479 0.009486795 0.009106658 7 6 -0.000801665 -0.009468186 0.009093611 8 8 0.004081858 -0.005737352 -0.001415791 9 8 0.004041425 0.005725192 -0.001380345 10 6 0.008625068 -0.000594393 -0.003650894 11 1 -0.002383159 0.000227863 0.000476421 12 6 0.008642896 0.000585799 -0.003672281 13 1 -0.002381580 -0.000224016 0.000483110 14 6 -0.000219527 -0.002867168 0.004858673 15 1 0.001507853 0.000579822 -0.001404364 16 1 -0.003310437 -0.000542536 -0.001807809 17 6 -0.000199886 0.002870869 0.004848307 18 1 -0.003324632 0.000542969 -0.001806897 19 1 0.001501542 -0.000584578 -0.001405679 20 1 0.001632230 0.002784004 -0.004248248 21 1 0.001634928 -0.002772782 -0.004243347 22 1 0.003955653 -0.000001385 0.000148142 23 1 0.000425141 0.000001374 0.003736583 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486795 RMS 0.004092353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005750461 RMS 0.001406366 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 0.00056 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02907 0.03108 0.03316 0.03319 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05630 0.06218 0.06465 Eigenvalues --- 0.08239 0.08399 0.08865 0.09429 0.11211 Eigenvalues --- 0.11790 0.12183 0.12729 0.15491 0.16230 Eigenvalues --- 0.16921 0.18900 0.23089 0.23912 0.25533 Eigenvalues --- 0.26078 0.27577 0.28275 0.29829 0.30383 Eigenvalues --- 0.30997 0.32081 0.33293 0.33984 0.35164 Eigenvalues --- 0.35185 0.36042 0.36146 0.38808 0.38931 Eigenvalues --- 0.40723 0.40983 0.43289 Eigenvectors required to have negative eigenvalues: R12 R15 D35 D31 D40 1 -0.55578 -0.55577 -0.18266 0.18263 0.14316 D52 R10 D36 D34 D16 1 -0.14310 0.13465 -0.11442 0.11435 0.11012 RFO step: Lambda0=7.611288686D-04 Lambda=-3.68225629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02748795 RMS(Int)= 0.00035302 Iteration 2 RMS(Cart)= 0.00034661 RMS(Int)= 0.00016646 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R2 2.65541 -0.00454 0.00000 0.00382 0.00355 2.65896 R3 2.62412 0.00574 0.00000 -0.00472 -0.00485 2.61927 R4 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R5 2.62409 0.00575 0.00000 -0.00469 -0.00482 2.61927 R6 2.70705 -0.00401 0.00000 -0.01492 -0.01503 2.69201 R7 2.70700 -0.00401 0.00000 -0.01491 -0.01502 2.69197 R8 2.07266 -0.00059 0.00000 0.00199 0.00185 2.07451 R9 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R10 2.63029 0.00236 0.00000 -0.00826 -0.00783 2.62246 R11 2.64262 -0.00219 0.00000 -0.01138 -0.01137 2.63125 R12 4.22822 0.00084 0.00000 0.12801 0.12815 4.35637 R13 2.03224 0.00091 0.00000 0.00293 0.00293 2.03517 R14 2.64266 -0.00219 0.00000 -0.01139 -0.01139 2.63127 R15 4.22822 0.00084 0.00000 0.12802 0.12815 4.35637 R16 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R17 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R18 2.85712 0.00124 0.00000 0.00506 0.00510 2.86223 R19 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R20 2.85711 0.00125 0.00000 0.00509 0.00513 2.86224 R21 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R22 2.07889 -0.00229 0.00000 -0.00844 -0.00844 2.07046 R23 2.93272 0.00132 0.00000 0.01202 0.01195 2.94467 R24 4.35087 0.00153 0.00000 0.07350 0.07350 4.42436 R25 2.07892 -0.00229 0.00000 -0.00846 -0.00846 2.07045 R26 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R27 4.34937 0.00153 0.00000 0.07384 0.07383 4.42320 A1 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A2 2.10597 -0.00008 0.00000 -0.00659 -0.00682 2.09915 A3 2.06414 -0.00014 0.00000 0.00348 0.00335 2.06749 A4 2.09460 0.00002 0.00000 -0.00352 -0.00380 2.09080 A5 2.06423 -0.00016 0.00000 0.00337 0.00325 2.06748 A6 2.10596 -0.00008 0.00000 -0.00656 -0.00679 2.09917 A7 1.87262 0.00165 0.00000 0.00324 0.00290 1.87552 A8 1.90539 -0.00010 0.00000 0.01097 0.01102 1.91641 A9 1.90591 0.00047 0.00000 0.01014 0.01006 1.91598 A10 1.90548 -0.00011 0.00000 0.01087 0.01092 1.91640 A11 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A12 1.96625 -0.00221 0.00000 -0.04331 -0.04327 1.92297 A13 1.90431 -0.00095 0.00000 -0.00065 -0.00089 1.90342 A14 1.87231 -0.00033 0.00000 -0.00654 -0.00652 1.86579 A15 2.26363 -0.00234 0.00000 -0.03641 -0.03623 2.22740 A16 1.81083 0.00234 0.00000 0.03154 0.03147 1.84230 A17 1.97496 0.00160 0.00000 0.02129 0.02080 1.99576 A18 1.53720 0.00144 0.00000 0.00834 0.00785 1.54504 A19 1.90425 -0.00095 0.00000 -0.00060 -0.00084 1.90341 A20 1.87217 -0.00032 0.00000 -0.00648 -0.00646 1.86571 A21 2.26370 -0.00235 0.00000 -0.03648 -0.03630 2.22740 A22 1.81136 0.00232 0.00000 0.03118 0.03111 1.84247 A23 1.97477 0.00160 0.00000 0.02144 0.02095 1.99572 A24 1.53719 0.00143 0.00000 0.00835 0.00786 1.54504 A25 1.86998 0.00008 0.00000 -0.00299 -0.00315 1.86683 A26 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86683 A27 1.70004 0.00291 0.00000 0.02261 0.02248 1.72252 A28 2.09357 -0.00069 0.00000 -0.01170 -0.01213 2.08145 A29 2.09881 -0.00030 0.00000 0.00094 0.00118 2.09998 A30 1.71659 0.00018 0.00000 0.01628 0.01650 1.73309 A31 1.66297 -0.00130 0.00000 -0.02528 -0.02524 1.63773 A32 2.01365 0.00020 0.00000 0.00484 0.00494 2.01859 A33 1.69996 0.00292 0.00000 0.02270 0.02257 1.72253 A34 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A35 2.09875 -0.00030 0.00000 0.00093 0.00117 2.09992 A36 1.71648 0.00018 0.00000 0.01631 0.01653 1.73301 A37 1.66315 -0.00130 0.00000 -0.02533 -0.02529 1.63786 A38 2.01375 0.00020 0.00000 0.00476 0.00487 2.01862 A39 1.87853 0.00009 0.00000 -0.00027 -0.00031 1.87822 A40 1.92210 0.00000 0.00000 -0.00749 -0.00724 1.91486 A41 1.96759 -0.00039 0.00000 -0.00014 -0.00033 1.96727 A42 1.84408 -0.00013 0.00000 -0.00036 -0.00042 1.84366 A43 1.90922 0.00015 0.00000 -0.00229 -0.00213 1.90709 A44 1.93721 0.00030 0.00000 0.01024 0.01010 1.94731 A45 2.15108 0.00001 0.00000 0.00523 0.00505 2.15614 A46 1.96758 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A47 1.92204 -0.00001 0.00000 -0.00749 -0.00724 1.91480 A48 1.87861 0.00009 0.00000 -0.00030 -0.00033 1.87827 A49 1.93719 0.00030 0.00000 0.01029 0.01015 1.94734 A50 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A51 1.84406 -0.00013 0.00000 -0.00035 -0.00041 1.84365 A52 2.15174 0.00000 0.00000 0.00506 0.00488 2.15662 A53 1.81141 -0.00015 0.00000 -0.00293 -0.00292 1.80849 A54 1.81107 -0.00015 0.00000 -0.00278 -0.00277 1.80830 A55 1.06641 -0.00019 0.00000 -0.00776 -0.00784 1.05857 D1 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D2 2.93817 -0.00119 0.00000 -0.03737 -0.03753 2.90063 D3 -2.93778 0.00119 0.00000 0.03715 0.03731 -2.90047 D4 0.00035 -0.00001 0.00000 -0.00024 -0.00024 0.00011 D5 -1.78813 -0.00025 0.00000 0.02898 0.02897 -1.75916 D6 0.02913 0.00160 0.00000 0.05921 0.05903 0.08816 D7 2.73997 -0.00045 0.00000 0.04469 0.04467 2.78464 D8 1.14831 -0.00143 0.00000 -0.00802 -0.00814 1.14017 D9 2.96557 0.00042 0.00000 0.02221 0.02192 2.98750 D10 -0.60678 -0.00163 0.00000 0.00768 0.00756 -0.59922 D11 -1.14879 0.00145 0.00000 0.00835 0.00846 -1.14033 D12 -2.96586 -0.00041 0.00000 -0.02199 -0.02171 -2.98757 D13 0.60644 0.00164 0.00000 -0.00736 -0.00724 0.59920 D14 1.78795 0.00026 0.00000 -0.02891 -0.02890 1.75905 D15 -0.02911 -0.00160 0.00000 -0.05926 -0.05907 -0.08819 D16 -2.73999 0.00045 0.00000 -0.04462 -0.04460 -2.78460 D17 0.07762 0.00103 0.00000 0.04320 0.04337 0.12099 D18 -1.98526 0.00028 0.00000 0.02255 0.02257 -1.96270 D19 2.14124 0.00278 0.00000 0.06262 0.06268 2.20392 D20 -0.07786 -0.00102 0.00000 -0.04300 -0.04317 -0.12103 D21 1.98496 -0.00027 0.00000 -0.02228 -0.02230 1.96266 D22 -2.14151 -0.00277 0.00000 -0.06239 -0.06245 -2.20396 D23 1.57167 0.00081 0.00000 0.00383 0.00380 1.57547 D24 0.47010 0.00106 0.00000 0.01277 0.01281 0.48291 D25 -0.47051 -0.00105 0.00000 -0.01246 -0.01250 -0.48301 D26 -1.57207 -0.00081 0.00000 -0.00352 -0.00350 -1.57556 D27 -2.59102 -0.00012 0.00000 -0.00431 -0.00434 -2.59536 D28 2.59061 0.00013 0.00000 0.00463 0.00466 2.59527 D29 -0.00041 0.00001 0.00000 0.00034 0.00034 -0.00007 D30 1.95124 0.00209 0.00000 0.03298 0.03280 1.98404 D31 -2.54719 0.00262 0.00000 0.02047 0.02033 -2.52686 D32 -1.95154 -0.00208 0.00000 -0.03267 -0.03249 -1.98403 D33 0.00010 0.00000 0.00000 -0.00002 -0.00003 0.00008 D34 1.78487 0.00053 0.00000 -0.01254 -0.01250 1.77237 D35 2.54677 -0.00261 0.00000 -0.02012 -0.01998 2.52679 D36 -1.78476 -0.00053 0.00000 0.01252 0.01248 -1.77228 D37 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D38 -0.04841 -0.00058 0.00000 -0.02714 -0.02716 -0.07557 D39 1.94304 -0.00022 0.00000 -0.01944 -0.01937 1.92367 D40 -2.70223 0.00288 0.00000 0.00979 0.01030 -2.69193 D41 -0.99979 0.00104 0.00000 0.01176 0.01162 -0.98817 D42 -3.12680 0.00097 0.00000 0.01421 0.01389 -3.11291 D43 1.12047 0.00101 0.00000 0.01169 0.01145 1.13193 D44 -3.01404 0.00118 0.00000 0.00070 0.00078 -3.01326 D45 1.14214 0.00111 0.00000 0.00316 0.00305 1.14519 D46 -0.89378 0.00115 0.00000 0.00063 0.00062 -0.89316 D47 1.29026 -0.00100 0.00000 -0.02555 -0.02560 1.26466 D48 -0.83675 -0.00106 0.00000 -0.02310 -0.02333 -0.86008 D49 -2.87267 -0.00102 0.00000 -0.02562 -0.02576 -2.89843 D50 0.04906 0.00056 0.00000 0.02660 0.02662 0.07569 D51 -1.94246 0.00020 0.00000 0.01899 0.01892 -1.92354 D52 2.70264 -0.00288 0.00000 -0.01014 -0.01065 2.69199 D53 0.99964 -0.00104 0.00000 -0.01172 -0.01158 0.98806 D54 3.12655 -0.00097 0.00000 -0.01410 -0.01377 3.11278 D55 -1.12059 -0.00101 0.00000 -0.01165 -0.01142 -1.13201 D56 3.01401 -0.00117 0.00000 -0.00075 -0.00083 3.01318 D57 -1.14226 -0.00111 0.00000 -0.00313 -0.00302 -1.14528 D58 0.89378 -0.00115 0.00000 -0.00068 -0.00067 0.89311 D59 -1.29044 0.00100 0.00000 0.02564 0.02569 -1.26475 D60 0.83647 0.00107 0.00000 0.02327 0.02350 0.85998 D61 2.87251 0.00103 0.00000 0.02571 0.02586 2.89837 D62 0.57544 0.00147 0.00000 -0.00827 -0.00815 0.56729 D63 2.74937 0.00157 0.00000 -0.00060 -0.00062 2.74875 D64 -1.53167 0.00147 0.00000 -0.00507 -0.00502 -1.53669 D65 -1.20054 -0.00110 0.00000 -0.01954 -0.01933 -1.21987 D66 0.97339 -0.00100 0.00000 -0.01188 -0.01180 0.96159 D67 2.97553 -0.00110 0.00000 -0.01635 -0.01620 2.95933 D68 -2.97812 -0.00069 0.00000 -0.02603 -0.02602 -3.00414 D69 -0.80419 -0.00059 0.00000 -0.01837 -0.01849 -0.82268 D70 1.19795 -0.00069 0.00000 -0.02283 -0.02289 1.17506 D71 1.53113 -0.00147 0.00000 0.00513 0.00509 1.53622 D72 -2.74989 -0.00157 0.00000 0.00067 0.00069 -2.74920 D73 -0.57588 -0.00148 0.00000 0.00827 0.00815 -0.56773 D74 -2.97607 0.00111 0.00000 0.01649 0.01634 -2.95972 D75 -0.97391 0.00100 0.00000 0.01203 0.01195 -0.96196 D76 1.20011 0.00110 0.00000 0.01962 0.01941 1.21951 D77 -1.19850 0.00070 0.00000 0.02297 0.02303 -1.17547 D78 0.80366 0.00059 0.00000 0.01851 0.01863 0.82229 D79 2.97767 0.00069 0.00000 0.02611 0.02609 3.00376 D80 1.74680 0.00017 0.00000 0.02745 0.02749 1.77429 D81 -2.51247 0.00020 0.00000 0.02326 0.02338 -2.48909 D82 -0.44458 0.00047 0.00000 0.02571 0.02594 -0.41864 D83 0.00039 0.00000 0.00000 -0.00008 -0.00008 0.00030 D84 -2.16521 0.00007 0.00000 0.00201 0.00192 -2.16329 D85 2.08988 -0.00004 0.00000 -0.00214 -0.00219 2.08769 D86 -2.08898 0.00003 0.00000 0.00192 0.00197 -2.08702 D87 2.02860 0.00011 0.00000 0.00401 0.00397 2.03257 D88 0.00051 0.00000 0.00000 -0.00014 -0.00014 0.00037 D89 2.16610 -0.00007 0.00000 -0.00222 -0.00213 2.16397 D90 0.00050 0.00000 0.00000 -0.00013 -0.00012 0.00037 D91 -2.02760 -0.00011 0.00000 -0.00427 -0.00423 -2.03183 D92 -1.23086 -0.00048 0.00000 -0.02871 -0.02871 -1.25957 D93 0.48489 -0.00060 0.00000 -0.03169 -0.03167 0.45321 D94 -1.74717 -0.00017 0.00000 -0.02739 -0.02743 -1.77460 D95 0.44414 -0.00047 0.00000 -0.02562 -0.02584 0.41829 D96 2.51206 -0.00020 0.00000 -0.02318 -0.02329 2.48877 D97 1.23157 0.00048 0.00000 0.02844 0.02844 1.26001 D98 -0.48473 0.00061 0.00000 0.03166 0.03165 -0.45308 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.117616 0.001800 NO RMS Displacement 0.027446 0.001200 NO Predicted change in Energy=-1.623187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111600 0.703081 -0.659053 2 1 0 -2.677067 1.243424 -1.415745 3 6 0 -2.111493 -0.703979 -0.658401 4 1 0 -2.676834 -1.245111 -1.414622 5 6 0 2.415289 0.000354 0.342240 6 6 0 0.731449 0.693342 -1.003081 7 6 0 0.731582 -0.694404 -1.002321 8 8 0 1.797750 1.148512 -0.231980 9 8 0 1.798032 -1.148523 -0.230792 10 6 0 -1.170159 1.363999 0.114272 11 1 0 -1.061772 2.442976 0.014159 12 6 0 -1.170032 -1.364022 0.115644 13 1 0 -1.061502 -2.443082 0.016606 14 6 0 -0.721538 -0.778440 1.438542 15 1 0 -1.411401 -1.140553 2.213425 16 1 0 0.261444 -1.181239 1.706725 17 6 0 -0.721380 0.779812 1.437681 18 1 0 0.261771 1.182737 1.705048 19 1 0 -1.410883 1.142929 2.212413 20 1 0 0.455364 -1.352281 -1.809017 21 1 0 0.455099 1.350282 -1.810493 22 1 0 2.263256 0.000887 1.429443 23 1 0 3.488965 0.000366 0.109754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 C 1.407060 2.164676 0.000000 4 H 2.164677 2.488536 1.088258 0.000000 5 C 4.689257 5.528818 4.689256 5.528785 0.000000 6 C 2.863805 3.477193 3.186476 3.942507 2.263942 7 C 3.186610 3.942713 2.863817 3.477150 2.263935 8 O 3.957754 4.629719 4.346923 5.210564 1.424552 9 O 4.347075 5.210762 3.957885 4.629817 1.424531 10 C 1.386058 2.150875 2.399931 3.378616 3.842776 11 H 2.140698 2.468345 3.384904 4.272216 4.261924 12 C 2.399921 3.378622 1.386056 2.150885 3.842836 13 H 3.384902 4.272237 2.140700 2.468369 4.261982 14 C 2.920117 4.007367 2.516881 3.490202 3.412928 15 H 3.484307 4.522846 2.987994 3.843823 4.409825 16 H 3.844334 4.925816 3.384144 4.287233 2.810165 17 C 2.516921 3.490228 2.920207 4.007461 3.412658 18 H 3.384070 4.287167 3.844212 4.925666 2.809433 19 H 2.988275 3.844068 3.484752 4.523356 4.409378 20 H 3.483709 4.087110 2.886688 3.158749 3.209180 21 H 2.886629 3.158752 3.483490 4.086782 3.209191 22 H 4.898393 5.834877 4.898404 5.834870 1.097781 23 H 5.696596 6.472426 5.696604 6.472404 1.098559 6 7 8 9 10 6 C 0.000000 7 C 1.387746 0.000000 8 O 1.392398 2.264173 0.000000 9 O 2.264176 1.392407 2.297035 0.000000 10 C 2.305292 3.016691 2.995798 3.904099 0.000000 11 H 2.704005 3.753999 3.148506 4.597537 1.089019 12 C 3.016607 2.305291 3.904023 2.995974 2.728022 13 H 3.753877 2.703930 4.597463 3.148655 3.809884 14 C 3.199818 2.841906 3.584773 3.044975 2.558320 15 H 4.277953 3.890045 4.638801 4.034194 3.276801 16 H 3.328364 2.792306 3.398022 2.473085 3.326204 17 C 2.841744 3.199691 3.044622 3.584650 1.514625 18 H 2.791785 3.327796 2.472342 3.397403 2.147986 19 H 3.889874 4.277904 4.033660 4.638657 2.123445 20 H 2.215926 1.076967 3.247000 2.082083 3.703990 21 H 1.076966 2.215926 2.082097 3.246991 2.519201 22 H 2.956873 2.956844 2.072213 2.072186 3.921236 23 H 3.053279 3.053290 2.072494 2.072480 4.854581 11 12 13 14 15 11 H 0.000000 12 C 3.809889 0.000000 13 H 4.886059 1.089017 0.000000 14 C 3.538665 1.514632 2.215515 0.000000 15 H 4.219087 2.123413 2.577794 1.098854 0.000000 16 H 4.213148 2.148039 2.489767 1.095638 1.748374 17 C 2.215490 2.558338 3.538669 1.558252 2.183050 18 H 2.489794 3.325995 4.212891 2.210009 2.907856 19 H 2.577658 3.277080 4.219373 2.183056 2.283482 20 H 4.475450 2.519200 2.612208 3.501575 4.439558 21 H 2.612324 3.703850 4.475264 4.058592 5.087239 22 H 4.361496 3.921289 4.361549 3.084871 3.926910 23 H 5.165724 4.854672 5.165837 4.483364 5.453505 16 17 18 19 20 16 H 0.000000 17 C 2.209988 0.000000 18 H 2.363976 1.095637 0.000000 19 H 2.907602 1.098853 1.748364 0.000000 20 H 3.525238 4.058521 4.337331 5.087322 0.000000 21 H 4.337849 3.501454 3.524837 4.439444 2.702564 22 H 2.341273 3.084615 2.340656 3.926398 3.948058 23 H 3.789908 4.483072 3.789162 5.452994 3.835893 21 22 23 21 H 0.000000 22 H 3.948099 0.000000 23 H 3.835879 1.801094 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 2.103568 -0.703521 -0.716553 2 1 0 2.648131 -1.244251 -1.488156 3 6 0 2.103548 0.703538 -0.716555 4 1 0 2.648050 1.244285 -1.488187 5 6 0 -2.394249 -0.000051 0.407680 6 6 0 -0.747817 -0.693767 -0.982805 7 6 0 -0.747861 0.693978 -0.982690 8 8 0 -1.792680 -1.148514 -0.182657 9 8 0 -1.792818 1.148522 -0.182533 10 6 0 1.183567 -1.364022 0.082505 11 1 0 1.072435 -2.443039 -0.014107 12 6 0 1.183611 1.363999 0.082607 13 1 0 1.072470 2.443020 -0.013932 14 6 0 0.771388 0.779060 1.417534 15 1 0 1.482176 1.141491 2.173117 16 1 0 -0.203883 1.182044 1.712278 17 6 0 0.771131 -0.779192 1.417405 18 1 0 -0.204371 -1.181932 1.711712 19 1 0 1.481519 -1.141991 2.173185 20 1 0 -0.493746 1.351463 -1.796936 21 1 0 -0.493654 -1.351100 -1.797158 22 1 0 -2.212579 -0.000087 1.490325 23 1 0 -3.473875 -0.000104 0.204606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097362 1.0247422 0.9593380 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 652.1089800365 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2_opt3_BY3LP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000110 -0.005282 0.000017 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=164758057. 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) = -500.488547435 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.001317048 -0.000250629 -0.000002167 2 1 -0.000000908 -0.000009195 -0.000054283 3 6 -0.001319359 0.000249751 0.000002713 4 1 -0.000002125 0.000008646 -0.000053331 5 6 0.000130790 0.000002275 -0.000641049 6 6 -0.000527291 0.001377737 0.001104631 7 6 -0.000528211 -0.001372914 0.001104816 8 8 0.001353986 -0.000045490 -0.000355004 9 8 0.001340888 0.000039675 -0.000353913 10 6 0.000981202 0.000055903 -0.000509886 11 1 -0.000293246 0.000081270 0.000325644 12 6 0.000985824 -0.000058006 -0.000513412 13 1 -0.000294499 -0.000081493 0.000327726 14 6 -0.000468111 0.000035967 0.000447264 15 1 0.000005591 0.000012655 0.000042303 16 1 -0.000229454 -0.000223356 -0.000413007 17 6 -0.000469878 -0.000035238 0.000448008 18 1 -0.000231893 0.000222749 -0.000409256 19 1 0.000004029 -0.000013193 0.000041218 20 1 0.000288987 0.000355058 -0.000549884 21 1 0.000289495 -0.000354672 -0.000548848 22 1 0.000252046 0.000002304 0.000345523 23 1 0.000049185 0.000000193 0.000214194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377737 RMS 0.000541212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009801 RMS 0.000248370 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 --- -0.04112 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01976 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03317 0.03725 Eigenvalues --- 0.04127 0.04286 0.04726 0.05036 0.05275 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08230 0.08347 0.08869 0.09355 0.11192 Eigenvalues --- 0.11772 0.12155 0.12717 0.15483 0.16220 Eigenvalues --- 0.16911 0.18888 0.23042 0.23906 0.25519 Eigenvalues --- 0.26046 0.27575 0.28255 0.29806 0.30383 Eigenvalues --- 0.30979 0.32069 0.33294 0.33978 0.35164 Eigenvalues --- 0.35184 0.36041 0.36144 0.38808 0.38930 Eigenvalues --- 0.40715 0.40966 0.43200 Eigenvectors required to have negative eigenvalues: R12 R15 D35 D31 D40 1 -0.55809 -0.55806 -0.17998 0.17997 0.14544 D52 R10 D36 D34 D13 1 -0.14542 0.13265 -0.11205 0.11198 0.10539 RFO step: Lambda0=3.050952769D-06 Lambda=-2.22683195D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856030 RMS(Int)= 0.00007709 Iteration 2 RMS(Cart)= 0.00006909 RMS(Int)= 0.00004380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R2 2.65896 -0.00009 0.00000 0.00188 0.00188 2.66083 R3 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R4 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R5 2.61927 0.00101 0.00000 0.00046 0.00046 2.61972 R6 2.69201 -0.00014 0.00000 0.00077 0.00074 2.69275 R7 2.69197 -0.00013 0.00000 0.00080 0.00077 2.69274 R8 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 R9 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07509 R10 2.62246 0.00089 0.00000 0.00198 0.00206 2.62452 R11 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R12 4.35637 0.00064 0.00000 0.02320 0.02323 4.37960 R13 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R14 2.63127 0.00052 0.00000 0.00100 0.00107 2.63233 R15 4.35637 0.00064 0.00000 0.02344 0.02346 4.37983 R16 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R17 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R18 2.86223 0.00009 0.00000 0.00075 0.00072 2.86294 R19 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R20 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R21 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R22 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R23 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R24 4.42436 0.00052 0.00000 -0.00105 -0.00107 4.42330 R25 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R26 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R27 4.42320 0.00052 0.00000 -0.00025 -0.00027 4.42293 A1 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A2 2.09915 0.00008 0.00000 0.00011 0.00011 2.09926 A3 2.06749 -0.00010 0.00000 0.00024 0.00024 2.06773 A4 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A5 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A6 2.09917 0.00007 0.00000 0.00008 0.00009 2.09926 A7 1.87552 0.00038 0.00000 -0.00166 -0.00190 1.87363 A8 1.91641 -0.00023 0.00000 0.00258 0.00270 1.91911 A9 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A10 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A11 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A12 1.92297 0.00018 0.00000 -0.00301 -0.00307 1.91990 A13 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A14 1.86579 -0.00011 0.00000 -0.00144 -0.00145 1.86434 A15 2.22740 -0.00023 0.00000 -0.00793 -0.00793 2.21947 A16 1.84230 0.00054 0.00000 0.01952 0.01956 1.86186 A17 1.99576 0.00010 0.00000 -0.00083 -0.00089 1.99487 A18 1.54504 0.00016 0.00000 0.00000 -0.00004 1.54501 A19 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A20 1.86571 -0.00010 0.00000 -0.00144 -0.00145 1.86426 A21 2.22740 -0.00023 0.00000 -0.00789 -0.00789 2.21950 A22 1.84247 0.00054 0.00000 0.01940 0.01944 1.86191 A23 1.99572 0.00010 0.00000 -0.00078 -0.00084 1.99488 A24 1.54504 0.00015 0.00000 -0.00006 -0.00010 1.54494 A25 1.86683 -0.00004 0.00000 -0.00116 -0.00138 1.86545 A26 1.86683 -0.00004 0.00000 -0.00116 -0.00138 1.86545 A27 1.72252 0.00058 0.00000 0.00443 0.00445 1.72697 A28 2.08145 -0.00005 0.00000 -0.00065 -0.00069 2.08076 A29 2.09998 -0.00011 0.00000 -0.00064 -0.00065 2.09934 A30 1.73309 0.00002 0.00000 0.00621 0.00621 1.73930 A31 1.63773 -0.00025 0.00000 -0.00354 -0.00356 1.63417 A32 2.01859 0.00000 0.00000 -0.00182 -0.00181 2.01678 A33 1.72253 0.00058 0.00000 0.00439 0.00440 1.72693 A34 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A35 2.09992 -0.00011 0.00000 -0.00058 -0.00058 2.09934 A36 1.73301 0.00002 0.00000 0.00627 0.00626 1.73927 A37 1.63786 -0.00025 0.00000 -0.00368 -0.00369 1.63416 A38 2.01862 0.00000 0.00000 -0.00183 -0.00182 2.01680 A39 1.87822 -0.00003 0.00000 0.00162 0.00164 1.87986 A40 1.91486 0.00000 0.00000 -0.00495 -0.00498 1.90988 A41 1.96727 0.00007 0.00000 0.00048 0.00049 1.96775 A42 1.84366 0.00003 0.00000 0.00027 0.00029 1.84395 A43 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A44 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A45 2.15614 0.00021 0.00000 -0.00146 -0.00149 2.15465 A46 1.96725 0.00007 0.00000 0.00050 0.00050 1.96776 A47 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90985 A48 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A49 1.94734 -0.00006 0.00000 0.00252 0.00253 1.94987 A50 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A51 1.84365 0.00003 0.00000 0.00029 0.00031 1.84396 A52 2.15662 0.00021 0.00000 -0.00180 -0.00183 2.15479 A53 1.80849 0.00013 0.00000 0.01433 0.01429 1.82278 A54 1.80830 0.00013 0.00000 0.01446 0.01441 1.82272 A55 1.05857 -0.00018 0.00000 0.00278 0.00277 1.06134 D1 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00002 D2 2.90063 -0.00009 0.00000 -0.00136 -0.00136 2.89927 D3 -2.90047 0.00009 0.00000 0.00127 0.00127 -2.89920 D4 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D5 -1.75916 -0.00012 0.00000 0.00018 0.00018 -1.75898 D6 0.08816 0.00025 0.00000 0.01014 0.01014 0.09830 D7 2.78464 -0.00015 0.00000 0.00180 0.00181 2.78645 D8 1.14017 -0.00022 0.00000 -0.00123 -0.00124 1.13893 D9 2.98750 0.00015 0.00000 0.00873 0.00872 2.99622 D10 -0.59922 -0.00025 0.00000 0.00039 0.00040 -0.59882 D11 -1.14033 0.00022 0.00000 0.00137 0.00137 -1.13896 D12 -2.98757 -0.00015 0.00000 -0.00863 -0.00862 -2.99619 D13 0.59920 0.00025 0.00000 -0.00043 -0.00043 0.59877 D14 1.75905 0.00012 0.00000 -0.00007 -0.00006 1.75899 D15 -0.08819 -0.00025 0.00000 -0.01006 -0.01006 -0.09825 D16 -2.78460 0.00015 0.00000 -0.00186 -0.00187 -2.78647 D17 0.12099 0.00025 0.00000 0.03858 0.03860 0.15959 D18 -1.96270 0.00043 0.00000 0.03499 0.03495 -1.92775 D19 2.20392 0.00038 0.00000 0.03721 0.03715 2.24108 D20 -0.12103 -0.00025 0.00000 -0.03854 -0.03856 -0.15959 D21 1.96266 -0.00043 0.00000 -0.03495 -0.03491 1.92775 D22 -2.20396 -0.00038 0.00000 -0.03717 -0.03712 -2.24108 D23 1.57547 0.00003 0.00000 0.00413 0.00413 1.57959 D24 0.48291 0.00017 0.00000 -0.00300 -0.00314 0.47977 D25 -0.48301 -0.00017 0.00000 0.00306 0.00320 -0.47981 D26 -1.57556 -0.00002 0.00000 -0.00407 -0.00407 -1.57963 D27 -2.59536 -0.00007 0.00000 0.00360 0.00367 -2.59170 D28 2.59527 0.00007 0.00000 -0.00353 -0.00360 2.59167 D29 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D30 1.98404 0.00049 0.00000 0.02152 0.02153 2.00557 D31 -2.52686 0.00050 0.00000 0.01652 0.01652 -2.51033 D32 -1.98403 -0.00049 0.00000 -0.02150 -0.02151 -2.00555 D33 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00002 D34 1.77237 0.00001 0.00000 -0.00505 -0.00506 1.76730 D35 2.52679 -0.00050 0.00000 -0.01657 -0.01657 2.51022 D36 -1.77228 -0.00001 0.00000 0.00488 0.00489 -1.76739 D37 0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D38 -0.07557 -0.00013 0.00000 -0.02415 -0.02416 -0.09973 D39 1.92367 -0.00006 0.00000 -0.01630 -0.01624 1.90743 D40 -2.69193 0.00041 0.00000 -0.00716 -0.00712 -2.69905 D41 -0.98817 0.00011 0.00000 0.00182 0.00182 -0.98635 D42 -3.11291 -0.00001 0.00000 -0.00051 -0.00053 -3.11344 D43 1.13193 0.00004 0.00000 0.00114 0.00113 1.13306 D44 -3.01326 0.00010 0.00000 -0.00584 -0.00583 -3.01909 D45 1.14519 -0.00002 0.00000 -0.00818 -0.00818 1.13701 D46 -0.89316 0.00003 0.00000 -0.00652 -0.00652 -0.89967 D47 1.26466 -0.00010 0.00000 -0.00695 -0.00695 1.25770 D48 -0.86008 -0.00022 0.00000 -0.00928 -0.00930 -0.86939 D49 -2.89843 -0.00017 0.00000 -0.00763 -0.00764 -2.90607 D50 0.07569 0.00013 0.00000 0.02403 0.02404 0.09972 D51 -1.92354 0.00006 0.00000 0.01623 0.01618 -1.90737 D52 2.69199 -0.00041 0.00000 0.00721 0.00717 2.69916 D53 0.98806 -0.00011 0.00000 -0.00175 -0.00175 0.98631 D54 3.11278 0.00001 0.00000 0.00059 0.00061 3.11339 D55 -1.13201 -0.00004 0.00000 -0.00110 -0.00109 -1.13310 D56 3.01318 -0.00010 0.00000 0.00588 0.00587 3.01905 D57 -1.14528 0.00002 0.00000 0.00821 0.00822 -1.13706 D58 0.89311 -0.00003 0.00000 0.00653 0.00653 0.89964 D59 -1.26475 0.00010 0.00000 0.00701 0.00701 -1.25774 D60 0.85998 0.00022 0.00000 0.00934 0.00936 0.86934 D61 2.89837 0.00017 0.00000 0.00765 0.00767 2.90604 D62 0.56729 0.00029 0.00000 -0.00015 -0.00015 0.56714 D63 2.74875 0.00025 0.00000 -0.00024 -0.00024 2.74850 D64 -1.53669 0.00027 0.00000 -0.00156 -0.00156 -1.53825 D65 -1.21987 -0.00022 0.00000 -0.00306 -0.00307 -1.22294 D66 0.96159 -0.00025 0.00000 -0.00315 -0.00316 0.95842 D67 2.95933 -0.00023 0.00000 -0.00447 -0.00448 2.95485 D68 -3.00414 -0.00011 0.00000 -0.00793 -0.00793 -3.01207 D69 -0.82268 -0.00014 0.00000 -0.00801 -0.00802 -0.83071 D70 1.17506 -0.00012 0.00000 -0.00934 -0.00934 1.16573 D71 1.53622 -0.00027 0.00000 0.00197 0.00197 1.53819 D72 -2.74920 -0.00025 0.00000 0.00063 0.00064 -2.74856 D73 -0.56773 -0.00029 0.00000 0.00053 0.00053 -0.56720 D74 -2.95972 0.00023 0.00000 0.00475 0.00476 -2.95496 D75 -0.96196 0.00025 0.00000 0.00341 0.00343 -0.95853 D76 1.21951 0.00022 0.00000 0.00331 0.00332 1.22284 D77 -1.17547 0.00012 0.00000 0.00961 0.00961 -1.16586 D78 0.82229 0.00014 0.00000 0.00827 0.00828 0.83057 D79 3.00376 0.00011 0.00000 0.00817 0.00817 3.01194 D80 1.77429 0.00016 0.00000 0.00510 0.00506 1.77936 D81 -2.48909 0.00013 0.00000 0.00475 0.00472 -2.48437 D82 -0.41864 0.00011 0.00000 0.00632 0.00629 -0.41235 D83 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D84 -2.16329 0.00000 0.00000 0.00393 0.00396 -2.15934 D85 2.08769 0.00000 0.00000 0.00207 0.00208 2.08977 D86 -2.08702 0.00000 0.00000 -0.00263 -0.00264 -2.08966 D87 2.03257 0.00000 0.00000 0.00155 0.00157 2.03414 D88 0.00037 0.00000 0.00000 -0.00031 -0.00031 0.00006 D89 2.16397 0.00000 0.00000 -0.00448 -0.00451 2.15946 D90 0.00037 0.00000 0.00000 -0.00030 -0.00030 0.00008 D91 -2.03183 0.00000 0.00000 -0.00216 -0.00217 -2.03400 D92 -1.25957 -0.00019 0.00000 -0.01647 -0.01648 -1.27605 D93 0.45321 -0.00014 0.00000 -0.00690 -0.00688 0.44634 D94 -1.77460 -0.00015 0.00000 -0.00484 -0.00480 -1.77940 D95 0.41829 -0.00011 0.00000 -0.00602 -0.00599 0.41230 D96 2.48877 -0.00013 0.00000 -0.00445 -0.00443 2.48433 D97 1.26001 0.00019 0.00000 0.01614 0.01616 1.27616 D98 -0.45308 0.00014 0.00000 0.00679 0.00676 -0.44632 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.043382 0.001800 NO RMS Displacement 0.008547 0.001200 NO Predicted change in Energy=-1.116780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119039 0.703585 -0.656662 2 1 0 -2.684520 1.243334 -1.413844 3 6 0 -2.118984 -0.704468 -0.655937 4 1 0 -2.684407 -1.245040 -1.412578 5 6 0 2.426874 0.000316 0.339292 6 6 0 0.739926 0.693920 -1.001181 7 6 0 0.740044 -0.694915 -1.000466 8 8 0 1.820707 1.148012 -0.248773 9 8 0 1.820883 -1.148066 -0.247599 10 6 0 -1.176726 1.364920 0.115688 11 1 0 -1.074798 2.445041 0.020683 12 6 0 -1.176670 -1.364945 0.117134 13 1 0 -1.074638 -2.445151 0.023227 14 6 0 -0.726602 -0.778518 1.439545 15 1 0 -1.413663 -1.140756 2.216947 16 1 0 0.256763 -1.183773 1.702043 17 6 0 -0.726595 0.779907 1.438706 18 1 0 0.256787 1.185446 1.700690 19 1 0 -1.413605 1.142988 2.215757 20 1 0 0.460907 -1.346195 -1.811901 21 1 0 0.460763 1.344288 -1.813343 22 1 0 2.256432 0.000852 1.424719 23 1 0 3.504504 0.000287 0.128299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088313 0.000000 3 C 1.408053 2.165223 0.000000 4 H 2.165222 2.488374 1.088313 0.000000 5 C 4.706573 5.544811 4.706594 5.544831 0.000000 6 C 2.879664 3.492704 3.201258 3.956624 2.263570 7 C 3.201306 3.956682 2.879728 3.492755 2.263558 8 O 3.985660 4.654412 4.372485 5.232322 1.424944 9 O 4.372520 5.232359 3.985734 4.654484 1.424938 10 C 1.386305 2.151208 2.401171 3.379436 3.859802 11 H 2.140538 2.468435 3.386377 4.273379 4.282510 12 C 2.401173 3.379442 1.386299 2.151201 3.859899 13 H 3.386378 4.273385 2.140537 2.468432 4.282615 14 C 2.920547 4.007888 2.516994 3.490737 3.429511 15 H 3.486657 4.525661 2.990199 3.846962 4.424631 16 H 3.843182 4.924506 3.381417 4.284285 2.822860 17 C 2.517000 3.490742 2.920556 4.007899 3.429407 18 H 3.381397 4.284269 3.843144 4.924461 2.822625 19 H 2.990235 3.846986 3.486730 4.525752 4.424489 20 H 3.491747 4.093632 2.898949 3.172175 3.210257 21 H 2.898929 3.172159 3.491716 4.093571 3.210248 22 H 4.895990 5.832170 4.896006 5.832186 1.098727 23 H 5.721453 6.498261 5.721479 6.498289 1.098091 6 7 8 9 10 6 C 0.000000 7 C 1.388836 0.000000 8 O 1.392984 2.264786 0.000000 9 O 2.264789 1.392970 2.296078 0.000000 10 C 2.317583 3.027000 3.027290 3.928452 0.000000 11 H 2.721002 3.767721 3.184154 4.622484 1.089071 12 C 3.027028 2.317706 3.928499 3.027440 2.729865 13 H 3.767735 2.721092 4.622535 3.184309 3.812560 14 C 3.205608 2.848103 3.612578 3.077775 2.559206 15 H 4.284896 3.897303 4.666839 4.066489 3.278695 16 H 3.326650 2.788565 3.418892 2.499770 3.326748 17 C 2.848004 3.205571 3.077634 3.612526 1.515003 18 H 2.788392 3.326491 2.499530 3.418699 2.144622 19 H 3.897185 4.284879 4.066289 4.666794 2.125008 20 H 2.212960 1.077270 3.242452 2.082266 3.707774 21 H 1.077272 2.212943 2.082270 3.242423 2.530406 22 H 2.943659 2.943645 2.075189 2.075178 3.919288 23 H 3.065900 3.065885 2.072349 2.072339 4.876094 11 12 13 14 15 11 H 0.000000 12 C 3.812567 0.000000 13 H 4.890192 1.089071 0.000000 14 C 3.539172 1.515001 2.214668 0.000000 15 H 4.218571 2.125004 2.574644 1.098919 0.000000 16 H 4.215248 2.144643 2.486389 1.095511 1.748514 17 C 2.214657 2.559201 3.539169 1.558425 2.183270 18 H 2.486387 3.326702 4.215189 2.211879 2.910008 19 H 2.574584 3.278732 4.218629 2.183270 2.283745 20 H 4.482212 2.530452 2.633115 3.507754 4.448352 21 H 2.633108 3.707812 4.482219 4.061701 5.092362 22 H 4.363768 3.919358 4.363845 3.083201 3.924346 23 H 5.192149 4.876205 5.192278 4.497573 5.463771 16 17 18 19 20 16 H 0.000000 17 C 2.211872 0.000000 18 H 2.369220 1.095508 0.000000 19 H 2.909958 1.098918 1.748516 0.000000 20 H 3.523615 4.061639 4.334648 5.092334 0.000000 21 H 4.334818 3.507729 3.523530 4.448306 2.690484 22 H 2.340709 3.083110 2.340513 3.924206 3.938801 23 H 3.798222 4.497463 3.797984 5.463611 3.852385 21 22 23 21 H 0.000000 22 H 3.938818 0.000000 23 H 3.852359 1.799553 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 2.110535 -0.704082 -0.723656 2 1 0 2.650896 -1.244282 -1.498652 3 6 0 2.110568 0.703971 -0.723703 4 1 0 2.650937 1.244092 -1.498749 5 6 0 -2.400296 0.000020 0.420230 6 6 0 -0.758177 -0.694425 -0.974381 7 6 0 -0.758208 0.694411 -0.974425 8 8 0 -1.813762 -1.148036 -0.186738 9 8 0 -1.813795 1.148042 -0.186820 10 6 0 1.193988 -1.364934 0.079498 11 1 0 1.088954 -2.445101 -0.011524 12 6 0 1.194104 1.364931 0.079446 13 1 0 1.089101 2.445092 -0.011664 14 6 0 0.787551 0.779257 1.416207 15 1 0 1.499716 1.141877 2.170496 16 1 0 -0.186673 1.184718 1.710541 17 6 0 0.787446 -0.779169 1.416224 18 1 0 -0.186849 -1.184502 1.710491 19 1 0 1.499515 -1.141868 2.170563 20 1 0 -0.505761 1.345229 -1.794923 21 1 0 -0.505787 -1.345255 -1.794891 22 1 0 -2.194404 0.000068 1.499494 23 1 0 -3.484257 0.000003 0.244636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093408 1.0139317 0.9497278 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 650.6355510784 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2_opt3_BY3LP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000041 -0.002100 0.000003 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=164758057. 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) = -500.488665629 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.000040596 0.000064030 0.000007399 2 1 -0.000015382 0.000007254 0.000024276 3 6 0.000039203 -0.000063863 0.000007361 4 1 -0.000015850 -0.000007209 0.000024693 5 6 0.000091200 0.000001582 -0.000598485 6 6 0.000284517 -0.000244094 0.000050428 7 6 0.000278369 0.000247485 0.000051486 8 8 0.000163803 -0.000158351 0.000211566 9 8 0.000162498 0.000153624 0.000212887 10 6 -0.000354779 -0.000046618 -0.000025595 11 1 0.000035303 -0.000006183 0.000010475 12 6 -0.000350272 0.000044153 -0.000027002 13 1 0.000033859 0.000005945 0.000011802 14 6 0.000002049 0.000014954 0.000015454 15 1 -0.000023621 0.000003144 -0.000048426 16 1 0.000009850 0.000089580 0.000075160 17 6 0.000000110 -0.000014079 0.000015359 18 1 0.000010208 -0.000089523 0.000077956 19 1 -0.000023699 -0.000002935 -0.000048234 20 1 -0.000051043 -0.000006117 0.000045338 21 1 -0.000051848 0.000006393 0.000046461 22 1 -0.000194598 0.000000506 -0.000111598 23 1 -0.000070475 0.000000325 -0.000028762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598485 RMS 0.000132610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322349 RMS 0.000061701 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01822 0.01976 0.02289 0.02363 0.02507 Eigenvalues --- 0.02903 0.03106 0.03306 0.03317 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05483 0.06209 0.06462 Eigenvalues --- 0.08225 0.08325 0.08866 0.09322 0.11186 Eigenvalues --- 0.11771 0.12151 0.12714 0.15476 0.16212 Eigenvalues --- 0.16904 0.18875 0.22981 0.23903 0.25513 Eigenvalues --- 0.26028 0.27570 0.28228 0.29802 0.30383 Eigenvalues --- 0.30978 0.32066 0.33288 0.33972 0.35164 Eigenvalues --- 0.35184 0.36041 0.36144 0.38808 0.38929 Eigenvalues --- 0.40712 0.40958 0.43200 Eigenvectors required to have negative eigenvalues: R12 R15 D35 D31 D40 1 -0.56332 -0.56332 -0.17303 0.17301 0.14704 D52 R10 D36 D34 D13 1 -0.14702 0.13302 -0.11389 0.11386 0.10524 RFO step: Lambda0=2.376000009D-06 Lambda=-7.86765146D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185842 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R4 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R5 2.61972 -0.00006 0.00000 0.00044 0.00044 2.62016 R6 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R7 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R8 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R9 2.07509 -0.00006 0.00000 -0.00016 -0.00016 2.07493 R10 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R11 2.63236 -0.00001 0.00000 -0.00018 -0.00018 2.63218 R12 4.37960 0.00024 0.00000 -0.00222 -0.00222 4.37738 R13 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R14 2.63233 -0.00001 0.00000 -0.00014 -0.00014 2.63219 R15 4.37983 0.00023 0.00000 -0.00257 -0.00257 4.37726 R16 2.03574 -0.00002 0.00000 0.00003 0.00003 2.03577 R17 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R18 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R19 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R20 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R21 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R22 2.07022 0.00002 0.00000 0.00003 0.00002 2.07024 R23 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R24 4.42330 0.00003 0.00000 0.01161 0.01161 4.43491 R25 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R26 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R27 4.42293 0.00003 0.00000 0.01196 0.01196 4.43489 A1 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A2 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A3 2.06773 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A4 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A5 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A7 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A8 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A9 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A10 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A11 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A12 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A13 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A14 1.86434 -0.00002 0.00000 -0.00009 -0.00010 1.86425 A15 2.21947 0.00003 0.00000 -0.00098 -0.00098 2.21848 A16 1.86186 0.00011 0.00000 0.00295 0.00295 1.86481 A17 1.99487 -0.00001 0.00000 -0.00013 -0.00013 1.99474 A18 1.54501 -0.00007 0.00000 -0.00036 -0.00036 1.54464 A19 1.90250 -0.00002 0.00000 -0.00027 -0.00028 1.90223 A20 1.86426 -0.00001 0.00000 0.00000 0.00000 1.86426 A21 2.21950 0.00003 0.00000 -0.00104 -0.00104 2.21846 A22 1.86191 0.00011 0.00000 0.00294 0.00294 1.86485 A23 1.99488 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A24 1.54494 -0.00007 0.00000 -0.00024 -0.00024 1.54471 A25 1.86545 -0.00006 0.00000 0.00000 0.00000 1.86545 A26 1.86545 -0.00006 0.00000 0.00000 0.00000 1.86545 A27 1.72697 0.00007 0.00000 0.00043 0.00043 1.72739 A28 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A29 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09902 A30 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73974 A31 1.63417 -0.00006 0.00000 0.00081 0.00081 1.63498 A32 2.01678 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A33 1.72693 0.00007 0.00000 0.00050 0.00050 1.72743 A34 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A35 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A36 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A37 1.63416 -0.00007 0.00000 0.00085 0.00085 1.63501 A38 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A39 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A40 1.90988 0.00000 0.00000 0.00059 0.00059 1.91048 A41 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A42 1.84395 0.00003 0.00000 0.00038 0.00038 1.84432 A43 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A44 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A45 2.15465 0.00002 0.00000 0.00116 0.00115 2.15580 A46 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A47 1.90985 0.00000 0.00000 0.00062 0.00062 1.91048 A48 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87966 A49 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A50 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90738 A51 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A52 2.15479 0.00002 0.00000 0.00103 0.00102 2.15581 A53 1.82278 0.00011 0.00000 0.00096 0.00095 1.82373 A54 1.82272 0.00011 0.00000 0.00100 0.00100 1.82372 A55 1.06134 -0.00005 0.00000 -0.00406 -0.00405 1.05729 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.89927 0.00001 0.00000 0.00069 0.00069 2.89996 D3 -2.89920 -0.00001 0.00000 -0.00078 -0.00078 -2.89998 D4 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D5 -1.75898 -0.00003 0.00000 -0.00095 -0.00095 -1.75993 D6 0.09830 -0.00001 0.00000 -0.00016 -0.00016 0.09814 D7 2.78645 0.00000 0.00000 -0.00209 -0.00209 2.78436 D8 1.13893 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D9 2.99622 0.00000 0.00000 0.00064 0.00064 2.99686 D10 -0.59882 0.00001 0.00000 -0.00130 -0.00130 -0.60012 D11 -1.13896 0.00002 0.00000 0.00017 0.00017 -1.13879 D12 -2.99619 0.00000 0.00000 -0.00069 -0.00069 -2.99689 D13 0.59877 -0.00001 0.00000 0.00139 0.00139 0.60016 D14 1.75899 0.00003 0.00000 0.00091 0.00091 1.75990 D15 -0.09825 0.00001 0.00000 0.00005 0.00005 -0.09820 D16 -2.78647 0.00000 0.00000 0.00214 0.00214 -2.78433 D17 0.15959 -0.00006 0.00000 -0.00083 -0.00084 0.15876 D18 -1.92775 0.00007 0.00000 0.00073 0.00073 -1.92702 D19 2.24108 0.00002 0.00000 0.00023 0.00023 2.24131 D20 -0.15959 0.00006 0.00000 0.00081 0.00081 -0.15878 D21 1.92775 -0.00007 0.00000 -0.00076 -0.00076 1.92699 D22 -2.24108 -0.00002 0.00000 -0.00025 -0.00025 -2.24133 D23 1.57959 0.00002 0.00000 -0.00221 -0.00221 1.57738 D24 0.47977 0.00003 0.00000 0.00172 0.00172 0.48149 D25 -0.47981 -0.00003 0.00000 -0.00170 -0.00170 -0.48151 D26 -1.57963 -0.00001 0.00000 0.00223 0.00223 -1.57741 D27 -2.59170 -0.00001 0.00000 -0.00197 -0.00196 -2.59366 D28 2.59167 0.00001 0.00000 0.00197 0.00196 2.59363 D29 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D30 2.00557 0.00011 0.00000 0.00326 0.00326 2.00883 D31 -2.51033 0.00001 0.00000 0.00246 0.00246 -2.50787 D32 -2.00555 -0.00011 0.00000 -0.00332 -0.00332 -2.00886 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 1.76730 -0.00010 0.00000 -0.00081 -0.00081 1.76649 D35 2.51022 -0.00001 0.00000 -0.00230 -0.00230 2.50792 D36 -1.76739 0.00010 0.00000 0.00100 0.00100 -1.76640 D37 -0.00011 0.00000 0.00000 0.00020 0.00020 0.00009 D38 -0.09973 0.00005 0.00000 0.00060 0.00060 -0.09913 D39 1.90743 0.00008 0.00000 0.00190 0.00191 1.90933 D40 -2.69905 0.00004 0.00000 0.00287 0.00287 -2.69618 D41 -0.98635 0.00000 0.00000 -0.00003 -0.00003 -0.98638 D42 -3.11344 -0.00001 0.00000 -0.00024 -0.00024 -3.11369 D43 1.13306 0.00002 0.00000 -0.00009 -0.00009 1.13296 D44 -3.01909 -0.00002 0.00000 -0.00115 -0.00115 -3.02023 D45 1.13701 -0.00003 0.00000 -0.00136 -0.00136 1.13565 D46 -0.89967 0.00000 0.00000 -0.00121 -0.00121 -0.90089 D47 1.25770 0.00000 0.00000 -0.00123 -0.00123 1.25648 D48 -0.86939 -0.00001 0.00000 -0.00144 -0.00144 -0.87083 D49 -2.90607 0.00002 0.00000 -0.00129 -0.00129 -2.90737 D50 0.09972 -0.00005 0.00000 -0.00054 -0.00054 0.09919 D51 -1.90737 -0.00008 0.00000 -0.00193 -0.00193 -1.90930 D52 2.69916 -0.00005 0.00000 -0.00303 -0.00303 2.69613 D53 0.98631 0.00000 0.00000 0.00007 0.00007 0.98638 D54 3.11339 0.00001 0.00000 0.00030 0.00030 3.11368 D55 -1.13310 -0.00002 0.00000 0.00013 0.00013 -1.13296 D56 3.01905 0.00002 0.00000 0.00118 0.00118 3.02023 D57 -1.13706 0.00003 0.00000 0.00141 0.00141 -1.13565 D58 0.89964 0.00000 0.00000 0.00125 0.00125 0.90089 D59 -1.25774 0.00000 0.00000 0.00127 0.00127 -1.25648 D60 0.86934 0.00001 0.00000 0.00149 0.00149 0.87083 D61 2.90604 -0.00002 0.00000 0.00133 0.00133 2.90737 D62 0.56714 0.00000 0.00000 0.00128 0.00129 0.56842 D63 2.74850 -0.00001 0.00000 0.00056 0.00055 2.74906 D64 -1.53825 0.00002 0.00000 0.00120 0.00120 -1.53706 D65 -1.22294 -0.00005 0.00000 0.00035 0.00035 -1.22259 D66 0.95842 -0.00006 0.00000 -0.00038 -0.00038 0.95804 D67 2.95485 -0.00003 0.00000 0.00026 0.00026 2.95511 D68 -3.01207 0.00001 0.00000 -0.00050 -0.00049 -3.01256 D69 -0.83071 -0.00001 0.00000 -0.00122 -0.00122 -0.83193 D70 1.16573 0.00002 0.00000 -0.00058 -0.00058 1.16514 D71 1.53819 -0.00002 0.00000 -0.00119 -0.00119 1.53700 D72 -2.74856 0.00001 0.00000 -0.00055 -0.00055 -2.74912 D73 -0.56720 0.00000 0.00000 -0.00129 -0.00129 -0.56849 D74 -2.95496 0.00003 0.00000 -0.00015 -0.00015 -2.95512 D75 -0.95853 0.00006 0.00000 0.00048 0.00048 -0.95805 D76 1.22284 0.00005 0.00000 -0.00025 -0.00025 1.22258 D77 -1.16586 -0.00002 0.00000 0.00074 0.00074 -1.16513 D78 0.83057 0.00001 0.00000 0.00137 0.00137 0.83195 D79 3.01194 -0.00001 0.00000 0.00064 0.00064 3.01257 D80 1.77936 -0.00005 0.00000 -0.00535 -0.00535 1.77400 D81 -2.48437 -0.00004 0.00000 -0.00511 -0.00511 -2.48947 D82 -0.41235 -0.00004 0.00000 -0.00499 -0.00499 -0.41734 D83 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D84 -2.15934 0.00001 0.00000 -0.00008 -0.00008 -2.15941 D85 2.08977 -0.00001 0.00000 -0.00020 -0.00020 2.08957 D86 -2.08966 0.00001 0.00000 0.00016 0.00016 -2.08950 D87 2.03414 0.00002 0.00000 0.00010 0.00010 2.03424 D88 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D89 2.15946 -0.00001 0.00000 0.00001 0.00001 2.15948 D90 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D91 -2.03400 -0.00002 0.00000 -0.00017 -0.00017 -2.03417 D92 -1.27605 -0.00002 0.00000 0.00510 0.00510 -1.27095 D93 0.44634 0.00004 0.00000 0.00505 0.00505 0.45139 D94 -1.77940 0.00005 0.00000 0.00535 0.00535 -1.77405 D95 0.41230 0.00004 0.00000 0.00499 0.00499 0.41729 D96 2.48433 0.00004 0.00000 0.00510 0.00509 2.48943 D97 1.27616 0.00002 0.00000 -0.00517 -0.00518 1.27099 D98 -0.44632 -0.00004 0.00000 -0.00505 -0.00504 -0.45137 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009951 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.745741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118813 0.703454 -0.657429 2 1 0 -2.684408 1.243466 -1.414324 3 6 0 -2.118748 -0.704336 -0.656697 4 1 0 -2.684291 -1.245187 -1.413031 5 6 0 2.430196 0.000271 0.336379 6 6 0 0.740072 0.694085 -0.999034 7 6 0 0.740119 -0.695105 -0.998296 8 8 0 1.822684 1.147788 -0.249206 9 8 0 1.822803 -1.147914 -0.248013 10 6 0 -1.176625 1.364650 0.115584 11 1 0 -1.074928 2.444850 0.021172 12 6 0 -1.176473 -1.364629 0.116991 13 1 0 -1.074695 -2.444921 0.023723 14 6 0 -0.728658 -0.778377 1.440410 15 1 0 -1.417099 -1.140926 2.216387 16 1 0 0.254592 -1.182763 1.704728 17 6 0 -0.728719 0.779818 1.439596 18 1 0 0.254507 1.184559 1.703462 19 1 0 -1.417165 1.143121 2.215218 20 1 0 0.460786 -1.345497 -1.810396 21 1 0 0.460631 1.343616 -1.811782 22 1 0 2.261298 0.000830 1.421970 23 1 0 3.507275 0.000216 0.123033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088302 0.000000 3 C 1.407790 2.165156 0.000000 4 H 2.165157 2.488653 1.088301 0.000000 5 C 4.709098 5.547042 4.709094 5.547034 0.000000 6 C 2.879237 3.493043 3.200880 3.957074 2.263012 7 C 3.200883 3.957085 2.879218 3.493019 2.263021 8 O 3.987414 4.656236 4.373934 5.233893 1.424351 9 O 4.373959 5.233921 3.987431 4.656245 1.424348 10 C 1.386523 2.151445 2.400982 3.379492 3.862569 11 H 2.140713 2.468684 3.386213 4.273565 4.284999 12 C 2.400979 3.379490 1.386529 2.151453 3.862531 13 H 3.386209 4.273564 2.140713 2.468688 4.284972 14 C 2.920494 4.007782 2.517080 3.490636 3.435627 15 H 3.486109 4.524761 2.989571 3.845689 4.431528 16 H 3.843261 4.924713 3.382006 4.285015 2.829346 17 C 2.517083 3.490637 2.920503 4.007791 3.435626 18 H 3.381999 4.285007 3.843256 4.924706 2.829325 19 H 2.989601 3.845718 3.486146 4.524800 4.431515 20 H 3.490253 4.092902 2.897604 3.171667 3.209098 21 H 2.897562 3.171635 3.490204 4.092852 3.209106 22 H 4.899281 5.835128 4.899278 5.835121 1.098651 23 H 5.723332 6.499698 5.723330 6.499693 1.098005 6 7 8 9 10 6 C 0.000000 7 C 1.389190 0.000000 8 O 1.392887 2.264803 0.000000 9 O 2.264795 1.392897 2.295702 0.000000 10 C 2.316411 3.026091 3.029184 3.929598 0.000000 11 H 2.720335 3.767363 3.186162 4.623554 1.089077 12 C 3.026048 2.316345 3.929539 3.029166 2.729279 13 H 3.767330 2.720281 4.623511 3.186152 3.812041 14 C 3.205651 2.848074 3.615834 3.081765 2.558985 15 H 4.284809 3.896991 4.670498 4.070661 3.278584 16 H 3.326948 2.789245 3.421730 2.504735 3.326120 17 C 2.848089 3.205651 3.081738 3.615859 1.515142 18 H 2.789234 3.326928 2.504684 3.421730 2.145211 19 H 3.897014 4.284813 4.070629 4.670518 2.124946 20 H 2.212736 1.077285 3.241688 2.082107 3.706131 21 H 1.077282 2.212749 2.082110 3.241698 2.528989 22 H 2.942107 2.942107 2.073819 2.073821 3.922495 23 H 3.065599 3.065616 2.072035 2.072034 4.878591 11 12 13 14 15 11 H 0.000000 12 C 3.812036 0.000000 13 H 4.889771 1.089077 0.000000 14 C 3.538832 1.515146 2.214523 0.000000 15 H 4.218274 2.124949 2.573989 1.098879 0.000000 16 H 4.214446 2.145212 2.487133 1.095524 1.748742 17 C 2.214524 2.558988 3.538833 1.558195 2.183239 18 H 2.487133 3.326102 4.214431 2.211092 2.909509 19 H 2.573997 3.278612 4.218291 2.183237 2.284048 20 H 4.481047 2.528993 2.632571 3.507726 4.447841 21 H 2.632560 3.706058 4.480995 4.061282 5.091657 22 H 4.366449 3.922463 4.366422 3.089877 3.932596 23 H 5.194534 4.878559 5.194517 4.503866 5.471179 16 17 18 19 20 16 H 0.000000 17 C 2.211090 0.000000 18 H 2.367322 1.095525 0.000000 19 H 2.909486 1.098880 1.748742 0.000000 20 H 3.524925 4.061321 4.334851 5.091707 0.000000 21 H 4.334846 3.507688 3.524872 4.447813 2.689113 22 H 2.346852 3.089876 2.346841 3.932577 3.937337 23 H 3.805410 4.503860 3.805381 5.471158 3.850997 21 22 23 21 H 0.000000 22 H 3.937338 0.000000 23 H 3.851009 1.799915 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 2.110193 -0.703853 -0.725792 2 1 0 2.650210 -1.244252 -1.500874 3 6 0 2.110178 0.703937 -0.725745 4 1 0 2.650181 1.244401 -1.500790 5 6 0 -2.403113 -0.000032 0.418896 6 6 0 -0.758498 -0.694553 -0.971826 7 6 0 -0.758495 0.694637 -0.971763 8 8 0 -1.815497 -1.147854 -0.186073 9 8 0 -1.815535 1.147848 -0.185996 10 6 0 1.194309 -1.364641 0.078548 11 1 0 1.089500 -2.444883 -0.011892 12 6 0 1.194253 1.364638 0.078630 13 1 0 1.089440 2.444888 -0.011717 14 6 0 0.790832 0.779045 1.416539 15 1 0 1.504787 1.141948 2.168937 16 1 0 -0.183044 1.183593 1.713318 17 6 0 0.790838 -0.779150 1.416482 18 1 0 -0.183044 -1.183730 1.713203 19 1 0 1.504773 -1.142099 2.168879 20 1 0 -0.506402 1.344624 -1.793048 21 1 0 -0.506340 -1.344489 -1.793128 22 1 0 -2.198088 -0.000068 1.498247 23 1 0 -3.486710 -0.000045 0.241605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100564 1.0129571 0.9488555 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 650.5601068321 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2_opt3_BY3LP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000336 -0.000011 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031129 0.000052429 0.000004105 2 1 -0.000005017 0.000004384 0.000008240 3 6 0.000034477 -0.000052967 0.000005303 4 1 -0.000005022 -0.000004529 0.000008198 5 6 0.000094690 -0.000000468 -0.000003241 6 6 0.000052640 -0.000130393 -0.000032823 7 6 0.000057448 0.000131859 -0.000034860 8 8 -0.000011471 0.000069123 -0.000021408 9 8 -0.000013644 -0.000069542 -0.000019809 10 6 -0.000102369 -0.000009856 0.000022977 11 1 0.000027773 -0.000005757 -0.000013658 12 6 -0.000106001 0.000010031 0.000023222 13 1 0.000028811 0.000005844 -0.000014113 14 6 0.000007158 -0.000002225 -0.000036945 15 1 -0.000012202 -0.000000344 -0.000006473 16 1 -0.000003286 0.000010439 0.000047083 17 6 0.000006124 0.000002167 -0.000035305 18 1 -0.000003903 -0.000010455 0.000046686 19 1 -0.000011746 0.000000292 -0.000006364 20 1 -0.000023976 -0.000017734 0.000032252 21 1 -0.000022452 0.000017750 0.000031099 22 1 -0.000016102 0.000000061 0.000010608 23 1 -0.000003060 -0.000000110 -0.000014774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131859 RMS 0.000039483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050187 RMS 0.000012880 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 0.00052 0.00102 0.00208 0.00369 Eigenvalues --- 0.00464 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02289 0.02358 0.02507 Eigenvalues --- 0.02904 0.03106 0.03310 0.03317 0.03725 Eigenvalues --- 0.04103 0.04284 0.04724 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06160 0.06462 Eigenvalues --- 0.08224 0.08320 0.08874 0.09329 0.11186 Eigenvalues --- 0.11771 0.12151 0.12714 0.15477 0.16184 Eigenvalues --- 0.16904 0.18892 0.23024 0.23903 0.25514 Eigenvalues --- 0.26026 0.27566 0.28228 0.29794 0.30383 Eigenvalues --- 0.30977 0.32064 0.33292 0.33983 0.35164 Eigenvalues --- 0.35184 0.36041 0.36144 0.38808 0.38929 Eigenvalues --- 0.40713 0.40965 0.43194 Eigenvectors required to have negative eigenvalues: R12 R15 D35 D31 D40 1 -0.56715 -0.56607 -0.16958 0.16906 0.14599 D52 R10 D36 D34 D10 1 -0.14550 0.13213 -0.11812 0.11750 -0.10476 RFO step: Lambda0=2.283874446D-07 Lambda=-9.88080088D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117482 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R2 2.66034 0.00003 0.00000 -0.00007 -0.00007 2.66027 R3 2.62015 -0.00004 0.00000 0.00022 0.00022 2.62037 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62016 -0.00004 0.00000 0.00014 0.00014 2.62030 R6 2.69163 0.00003 0.00000 0.00031 0.00031 2.69195 R7 2.69163 0.00003 0.00000 0.00036 0.00036 2.69198 R8 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R9 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R10 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R11 2.63218 0.00002 0.00000 0.00011 0.00011 2.63229 R12 4.37738 0.00004 0.00000 -0.00230 -0.00231 4.37508 R13 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R14 2.63219 0.00002 0.00000 -0.00002 -0.00002 2.63218 R15 4.37726 0.00004 0.00000 -0.00108 -0.00108 4.37618 R16 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R17 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R18 2.86320 -0.00001 0.00000 -0.00003 -0.00003 2.86317 R19 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R20 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86313 R21 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R22 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R23 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R24 4.43491 0.00001 0.00000 0.00866 0.00867 4.44357 R25 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R26 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R27 4.43489 0.00002 0.00000 0.00880 0.00880 4.44369 A1 2.09045 0.00001 0.00000 0.00009 0.00010 2.09055 A2 2.09934 0.00000 0.00000 0.00006 0.00006 2.09941 A3 2.06753 0.00000 0.00000 -0.00016 -0.00016 2.06736 A4 2.09045 0.00001 0.00000 0.00008 0.00008 2.09054 A5 2.06751 0.00000 0.00000 -0.00007 -0.00007 2.06744 A6 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A7 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A8 1.91799 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A9 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A10 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91788 A11 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A12 1.92069 0.00002 0.00000 0.00021 0.00022 1.92090 A13 1.90225 0.00002 0.00000 0.00003 0.00003 1.90227 A14 1.86425 0.00000 0.00000 0.00019 0.00019 1.86444 A15 2.21848 0.00001 0.00000 -0.00013 -0.00013 2.21836 A16 1.86481 0.00000 0.00000 0.00077 0.00077 1.86558 A17 1.99474 -0.00002 0.00000 -0.00027 -0.00027 1.99447 A18 1.54464 -0.00002 0.00000 -0.00030 -0.00030 1.54434 A19 1.90223 0.00002 0.00000 0.00016 0.00016 1.90239 A20 1.86426 0.00000 0.00000 -0.00007 -0.00007 1.86419 A21 2.21846 0.00001 0.00000 0.00008 0.00008 2.21854 A22 1.86485 0.00000 0.00000 0.00068 0.00068 1.86552 A23 1.99472 -0.00002 0.00000 -0.00013 -0.00013 1.99458 A24 1.54471 -0.00002 0.00000 -0.00071 -0.00071 1.54399 A25 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 A26 1.86545 -0.00001 0.00000 0.00000 0.00000 1.86545 A27 1.72739 0.00000 0.00000 0.00008 0.00008 1.72748 A28 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A29 2.09902 0.00000 0.00000 -0.00041 -0.00041 2.09862 A30 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A31 1.63498 0.00000 0.00000 0.00105 0.00105 1.63603 A32 2.01639 0.00000 0.00000 0.00000 0.00000 2.01639 A33 1.72743 0.00000 0.00000 -0.00017 -0.00017 1.72726 A34 2.08071 0.00000 0.00000 0.00017 0.00017 2.08088 A35 2.09901 0.00000 0.00000 -0.00027 -0.00027 2.09874 A36 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A37 1.63501 0.00000 0.00000 0.00076 0.00076 1.63577 A38 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A39 1.87966 -0.00001 0.00000 -0.00023 -0.00023 1.87943 A40 1.91048 0.00001 0.00000 0.00063 0.00063 1.91110 A41 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A42 1.84432 0.00000 0.00000 -0.00009 -0.00009 1.84424 A43 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A44 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A45 2.15580 0.00001 0.00000 0.00011 0.00011 2.15591 A46 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96753 A47 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A48 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87938 A49 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A50 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90728 A51 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A52 2.15581 0.00001 0.00000 -0.00001 -0.00001 2.15580 A53 1.82373 0.00001 0.00000 -0.00025 -0.00025 1.82348 A54 1.82372 0.00001 0.00000 -0.00017 -0.00017 1.82355 A55 1.05729 -0.00001 0.00000 -0.00246 -0.00245 1.05483 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89996 0.00000 0.00000 0.00015 0.00015 2.90011 D3 -2.89998 0.00000 0.00000 0.00001 0.00001 -2.89997 D4 -0.00002 0.00000 0.00000 0.00016 0.00016 0.00014 D5 -1.75993 0.00000 0.00000 0.00005 0.00005 -1.75988 D6 0.09814 -0.00001 0.00000 -0.00044 -0.00044 0.09770 D7 2.78436 0.00000 0.00000 -0.00114 -0.00114 2.78321 D8 1.13878 0.00000 0.00000 0.00004 0.00004 1.13882 D9 2.99686 -0.00001 0.00000 -0.00045 -0.00045 2.99641 D10 -0.60012 0.00000 0.00000 -0.00115 -0.00115 -0.60127 D11 -1.13879 0.00000 0.00000 0.00003 0.00003 -1.13876 D12 -2.99689 0.00001 0.00000 0.00067 0.00067 -2.99622 D13 0.60016 0.00000 0.00000 0.00076 0.00076 0.60093 D14 1.75990 0.00000 0.00000 0.00019 0.00019 1.76009 D15 -0.09820 0.00001 0.00000 0.00083 0.00083 -0.09737 D16 -2.78433 0.00000 0.00000 0.00093 0.00093 -2.78341 D17 0.15876 0.00000 0.00000 -0.00106 -0.00106 0.15769 D18 -1.92702 0.00002 0.00000 -0.00089 -0.00089 -1.92791 D19 2.24131 0.00000 0.00000 -0.00111 -0.00111 2.24020 D20 -0.15878 0.00000 0.00000 0.00118 0.00118 -0.15760 D21 1.92699 -0.00002 0.00000 0.00103 0.00103 1.92802 D22 -2.24133 0.00000 0.00000 0.00121 0.00121 -2.24013 D23 1.57738 -0.00001 0.00000 -0.00137 -0.00136 1.57602 D24 0.48149 -0.00001 0.00000 0.00127 0.00127 0.48275 D25 -0.48151 0.00001 0.00000 -0.00126 -0.00126 -0.48277 D26 -1.57741 0.00001 0.00000 0.00137 0.00137 -1.57603 D27 -2.59366 0.00000 0.00000 -0.00128 -0.00128 -2.59494 D28 2.59363 0.00000 0.00000 0.00135 0.00135 2.59498 D29 -0.00003 0.00000 0.00000 0.00018 0.00018 0.00015 D30 2.00883 0.00001 0.00000 0.00102 0.00102 2.00985 D31 -2.50787 -0.00001 0.00000 0.00005 0.00004 -2.50783 D32 -2.00886 -0.00001 0.00000 -0.00083 -0.00083 -2.00969 D33 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D34 1.76649 -0.00002 0.00000 -0.00097 -0.00097 1.76552 D35 2.50792 0.00001 0.00000 -0.00053 -0.00053 2.50740 D36 -1.76640 0.00002 0.00000 0.00031 0.00031 -1.76609 D37 0.00009 0.00000 0.00000 -0.00067 -0.00067 -0.00058 D38 -0.09913 0.00000 0.00000 0.00055 0.00055 -0.09859 D39 1.90933 0.00001 0.00000 0.00118 0.00118 1.91051 D40 -2.69618 -0.00002 0.00000 0.00112 0.00112 -2.69506 D41 -0.98638 0.00000 0.00000 -0.00015 -0.00015 -0.98653 D42 -3.11369 0.00000 0.00000 -0.00016 -0.00016 -3.11384 D43 1.13296 0.00000 0.00000 -0.00032 -0.00032 1.13265 D44 -3.02023 -0.00002 0.00000 -0.00065 -0.00065 -3.02088 D45 1.13565 -0.00002 0.00000 -0.00066 -0.00066 1.13499 D46 -0.90089 -0.00002 0.00000 -0.00082 -0.00082 -0.90171 D47 1.25648 0.00000 0.00000 -0.00036 -0.00036 1.25612 D48 -0.87083 0.00001 0.00000 -0.00036 -0.00036 -0.87119 D49 -2.90737 0.00001 0.00000 -0.00052 -0.00052 -2.90789 D50 0.09919 0.00000 0.00000 -0.00084 -0.00084 0.09835 D51 -1.90930 -0.00001 0.00000 -0.00119 -0.00119 -1.91049 D52 2.69613 0.00002 0.00000 -0.00065 -0.00065 2.69547 D53 0.98638 0.00000 0.00000 0.00011 0.00011 0.98648 D54 3.11368 0.00000 0.00000 0.00009 0.00009 3.11377 D55 -1.13296 0.00000 0.00000 0.00024 0.00024 -1.13272 D56 3.02023 0.00002 0.00000 0.00059 0.00059 3.02082 D57 -1.13565 0.00002 0.00000 0.00057 0.00057 -1.13508 D58 0.90089 0.00002 0.00000 0.00072 0.00072 0.90161 D59 -1.25648 0.00000 0.00000 0.00029 0.00029 -1.25618 D60 0.87083 -0.00001 0.00000 0.00028 0.00028 0.87111 D61 2.90737 -0.00001 0.00000 0.00043 0.00043 2.90780 D62 0.56842 0.00000 0.00000 0.00120 0.00120 0.56963 D63 2.74906 0.00000 0.00000 0.00145 0.00145 2.75050 D64 -1.53706 0.00000 0.00000 0.00155 0.00155 -1.53550 D65 -1.22259 0.00000 0.00000 0.00054 0.00054 -1.22205 D66 0.95804 0.00000 0.00000 0.00079 0.00079 0.95883 D67 2.95511 0.00000 0.00000 0.00089 0.00089 2.95600 D68 -3.01256 0.00001 0.00000 0.00056 0.00056 -3.01200 D69 -0.83193 0.00001 0.00000 0.00081 0.00081 -0.83112 D70 1.16514 0.00001 0.00000 0.00091 0.00091 1.16606 D71 1.53700 0.00000 0.00000 -0.00097 -0.00097 1.53603 D72 -2.74912 0.00000 0.00000 -0.00088 -0.00087 -2.74999 D73 -0.56849 0.00000 0.00000 -0.00063 -0.00063 -0.56912 D74 -2.95512 0.00000 0.00000 -0.00075 -0.00075 -2.95587 D75 -0.95805 0.00000 0.00000 -0.00066 -0.00066 -0.95870 D76 1.22258 0.00000 0.00000 -0.00041 -0.00041 1.22217 D77 -1.16513 -0.00001 0.00000 -0.00091 -0.00091 -1.16604 D78 0.83195 -0.00001 0.00000 -0.00082 -0.00082 0.83113 D79 3.01257 -0.00001 0.00000 -0.00057 -0.00057 3.01200 D80 1.77400 -0.00001 0.00000 -0.00310 -0.00310 1.77091 D81 -2.48947 -0.00001 0.00000 -0.00311 -0.00311 -2.49258 D82 -0.41734 -0.00001 0.00000 -0.00337 -0.00337 -0.42071 D83 0.00003 0.00000 0.00000 -0.00031 -0.00031 -0.00028 D84 -2.15941 -0.00001 0.00000 -0.00099 -0.00100 -2.16041 D85 2.08957 -0.00001 0.00000 -0.00077 -0.00077 2.08880 D86 -2.08950 0.00001 0.00000 0.00010 0.00010 -2.08941 D87 2.03424 0.00000 0.00000 -0.00059 -0.00059 2.03365 D88 0.00003 0.00000 0.00000 -0.00036 -0.00036 -0.00032 D89 2.15948 0.00001 0.00000 0.00036 0.00036 2.15983 D90 0.00003 0.00000 0.00000 -0.00032 -0.00032 -0.00029 D91 -2.03417 0.00000 0.00000 -0.00010 -0.00010 -2.03427 D92 -1.27095 0.00001 0.00000 0.00402 0.00402 -1.26693 D93 0.45139 0.00001 0.00000 0.00352 0.00352 0.45491 D94 -1.77405 0.00001 0.00000 0.00356 0.00356 -1.77049 D95 0.41729 0.00001 0.00000 0.00385 0.00385 0.42114 D96 2.48943 0.00001 0.00000 0.00360 0.00360 2.49303 D97 1.27099 -0.00001 0.00000 -0.00437 -0.00436 1.26662 D98 -0.45137 -0.00001 0.00000 -0.00373 -0.00373 -0.45510 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006623 0.001800 NO RMS Displacement 0.001175 0.001200 YES Predicted change in Energy=-3.798449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118337 0.703450 -0.657705 2 1 0 -2.683787 1.243555 -1.414636 3 6 0 -2.118356 -0.704305 -0.656922 4 1 0 -2.683828 -1.245227 -1.413258 5 6 0 2.431773 0.000348 0.335027 6 6 0 0.739749 0.694160 -0.998322 7 6 0 0.739968 -0.695057 -0.997685 8 8 0 1.823025 1.147995 -0.249424 9 8 0 1.823186 -1.147994 -0.248271 10 6 0 -1.176021 1.364474 0.115506 11 1 0 -1.073729 2.444600 0.020960 12 6 0 -1.176230 -1.364575 0.117103 13 1 0 -1.073868 -2.444784 0.023616 14 6 0 -0.729744 -0.778412 1.440958 15 1 0 -1.419307 -1.140850 2.216013 16 1 0 0.253143 -1.182640 1.706938 17 6 0 -0.729833 0.779746 1.440125 18 1 0 0.252928 1.184359 1.705963 19 1 0 -1.419684 1.142938 2.214564 20 1 0 0.460033 -1.345482 -1.809523 21 1 0 0.460037 1.343604 -1.811041 22 1 0 2.264803 0.000862 1.420924 23 1 0 3.508421 0.000301 0.119536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088297 0.000000 3 C 1.407756 2.165180 0.000000 4 H 2.165175 2.488783 1.088301 0.000000 5 C 4.709923 5.547597 4.710008 5.547732 0.000000 6 C 2.878326 3.492241 3.200160 3.956548 2.263214 7 C 3.200206 3.956534 2.878579 3.492529 2.263165 8 O 3.987312 4.655986 4.373964 5.233904 1.424518 9 O 4.373910 5.233805 3.987431 4.656159 1.424537 10 C 1.386639 2.151584 2.400935 3.379518 3.863316 11 H 2.140886 2.468953 3.386203 4.273665 4.285038 12 C 2.400963 3.379541 1.386605 2.151534 3.863702 13 H 3.386221 4.273670 2.140877 2.468909 4.285460 14 C 2.920358 4.007624 2.516910 3.490402 3.438712 15 H 3.485447 4.523926 2.988812 3.844673 4.435229 16 H 3.843539 4.925059 3.382403 4.285480 2.833378 17 C 2.516875 3.490375 2.920276 4.007544 3.438671 18 H 3.382469 4.285550 3.843600 4.925135 2.833499 19 H 2.988510 3.844369 3.485094 4.523547 4.435301 20 H 3.488954 4.091778 2.896150 3.170321 3.209068 21 H 2.896204 3.170296 3.489131 4.091963 3.209000 22 H 4.901658 5.837228 4.901713 5.837317 1.098659 23 H 5.723542 6.499446 5.723633 6.499595 1.098001 6 7 8 9 10 6 C 0.000000 7 C 1.389217 0.000000 8 O 1.392947 2.264895 0.000000 9 O 2.264938 1.392887 2.295990 0.000000 10 C 2.315191 3.025207 3.028914 3.929386 0.000000 11 H 2.718764 3.766241 3.185197 4.622913 1.089070 12 C 3.025482 2.315776 3.929744 3.029340 2.729050 13 H 3.766502 2.719301 4.623268 3.185672 3.811736 14 C 3.205926 2.848504 3.617329 3.083429 2.558895 15 H 4.284942 3.897313 4.672249 4.072653 3.278409 16 H 3.328302 2.791007 3.423996 2.507803 3.326102 17 C 2.848336 3.205975 3.083386 3.617287 1.515126 18 H 2.791137 3.328531 2.508001 3.424121 2.145668 19 H 3.897074 4.284958 4.072644 4.672272 2.124733 20 H 2.212788 1.077264 3.241773 2.081994 3.704899 21 H 1.077278 2.212701 2.081981 3.241679 2.527589 22 H 2.942652 2.942634 2.073921 2.073911 3.924644 23 H 3.065386 3.065296 2.072171 2.072168 4.879035 11 12 13 14 15 11 H 0.000000 12 C 3.811766 0.000000 13 H 4.889384 1.089068 0.000000 14 C 3.538718 1.515101 2.214515 0.000000 15 H 4.218190 2.124750 2.574136 1.098894 0.000000 16 H 4.214259 2.145643 2.487477 1.095542 1.748711 17 C 2.214505 2.558862 3.538708 1.558158 2.183132 18 H 2.487461 3.326264 4.214422 2.210959 2.909143 19 H 2.574083 3.278145 4.218008 2.183133 2.283789 20 H 4.479711 2.527767 2.630915 3.507530 4.447329 21 H 2.630752 3.705313 4.480035 4.061283 5.091326 22 H 4.367786 3.924930 4.368109 3.094347 3.938063 23 H 5.194267 4.879431 5.194710 4.507171 5.475394 16 17 18 19 20 16 H 0.000000 17 C 2.210970 0.000000 18 H 2.366999 1.095536 0.000000 19 H 2.909355 1.098890 1.748720 0.000000 20 H 3.526305 4.061107 4.336085 5.091056 0.000000 21 H 4.335999 3.507678 3.526694 4.447371 2.689086 22 H 2.351437 3.094329 2.351501 3.938229 3.937719 23 H 3.809991 4.507137 3.810116 5.475489 3.850334 21 22 23 21 H 0.000000 22 H 3.937732 0.000000 23 H 3.850225 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109484 -0.704157 -0.726684 2 1 0 2.649022 -1.244877 -1.501868 3 6 0 2.109645 0.703599 -0.726939 4 1 0 2.649314 1.243905 -1.502326 5 6 0 -2.404474 0.000161 0.418521 6 6 0 -0.758468 -0.694811 -0.970659 7 6 0 -0.758551 0.694406 -0.971038 8 8 0 -1.815891 -1.147980 -0.185295 9 8 0 -1.815824 1.148009 -0.185829 10 6 0 1.193745 -1.364512 0.078376 11 1 0 1.088232 -2.444696 -0.011869 12 6 0 1.194232 1.364538 0.077952 13 1 0 1.088861 2.444689 -0.012822 14 6 0 0.792629 0.779394 1.416553 15 1 0 1.507985 1.142327 2.167628 16 1 0 -0.180688 1.183922 1.715255 17 6 0 0.792562 -0.778764 1.416867 18 1 0 -0.180701 -1.183077 1.716017 19 1 0 1.508126 -1.141462 2.167850 20 1 0 -0.506120 1.344206 -1.792341 21 1 0 -0.506397 -1.344881 -1.791875 22 1 0 -2.200952 0.000426 1.498165 23 1 0 -3.487781 0.000165 0.239487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100554 1.0126946 0.9486282 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 650.5227872534 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2_opt3_BY3LP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000127 -0.000188 0.000029 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668965 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 0.000005006 -0.000010770 -0.000001981 2 1 0.000000412 -0.000000651 -0.000001334 3 6 -0.000009141 0.000012862 -0.000005462 4 1 -0.000000136 0.000001126 -0.000000714 5 6 -0.000045675 0.000001277 -0.000039866 6 6 0.000009292 0.000030251 0.000010509 7 6 -0.000015860 -0.000031907 0.000019523 8 8 0.000012301 -0.000052533 0.000018680 9 8 0.000017301 0.000052907 0.000016194 10 6 0.000004239 -0.000011252 -0.000000076 11 1 -0.000000396 -0.000000055 -0.000005183 12 6 0.000021651 0.000006947 -0.000004595 13 1 -0.000005080 -0.000000818 -0.000002404 14 6 -0.000007159 -0.000005399 0.000014712 15 1 0.000003653 0.000001512 0.000000870 16 1 0.000008117 -0.000005168 -0.000009845 17 6 -0.000006770 0.000006541 0.000009324 18 1 0.000010752 0.000005460 -0.000008724 19 1 0.000003371 -0.000001170 0.000001523 20 1 0.000005826 -0.000001966 -0.000004385 21 1 -0.000000176 0.000001886 0.000000821 22 1 -0.000010435 0.000000073 -0.000004224 23 1 -0.000001093 0.000000849 -0.000003362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052907 RMS 0.000014914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045434 RMS 0.000006224 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 --- -0.03936 0.00053 0.00116 0.00208 0.00368 Eigenvalues --- 0.00516 0.01368 0.01414 0.01475 0.01492 Eigenvalues --- 0.01795 0.01976 0.02289 0.02353 0.02507 Eigenvalues --- 0.02900 0.03107 0.03312 0.03317 0.03725 Eigenvalues --- 0.04110 0.04284 0.04724 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06462 Eigenvalues --- 0.08224 0.08329 0.08875 0.09335 0.11186 Eigenvalues --- 0.11771 0.12151 0.12715 0.15477 0.16195 Eigenvalues --- 0.16905 0.18893 0.23007 0.23904 0.25515 Eigenvalues --- 0.26025 0.27564 0.28229 0.29796 0.30383 Eigenvalues --- 0.30976 0.32065 0.33292 0.33982 0.35164 Eigenvalues --- 0.35184 0.36041 0.36144 0.38808 0.38929 Eigenvalues --- 0.40713 0.40964 0.43195 Eigenvectors required to have negative eigenvalues: R12 R15 D35 D31 D40 1 -0.56613 -0.56402 -0.17196 0.17115 0.14873 D52 R10 D36 D34 D10 1 -0.14796 0.13164 -0.11612 0.11516 -0.10613 RFO step: Lambda0=1.181624915D-08 Lambda=-8.58883552D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032580 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62037 0.00000 0.00000 -0.00014 -0.00014 2.62023 R4 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R5 2.62030 0.00001 0.00000 0.00007 0.00007 2.62037 R6 2.69195 -0.00005 0.00000 -0.00012 -0.00012 2.69182 R7 2.69198 -0.00004 0.00000 -0.00024 -0.00024 2.69174 R8 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R9 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R10 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R11 2.63229 -0.00002 0.00000 -0.00022 -0.00022 2.63207 R12 4.37508 -0.00001 0.00000 0.00200 0.00200 4.37707 R13 2.03576 0.00000 0.00000 -0.00004 -0.00004 2.03572 R14 2.63218 -0.00001 0.00000 0.00015 0.00015 2.63232 R15 4.37618 -0.00001 0.00000 -0.00148 -0.00148 4.37470 R16 2.03573 0.00000 0.00000 0.00004 0.00004 2.03577 R17 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R18 2.86317 0.00000 0.00000 -0.00006 -0.00006 2.86311 R19 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R20 2.86313 0.00000 0.00000 0.00009 0.00009 2.86322 R21 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07027 R23 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R24 4.44357 0.00000 0.00000 -0.00165 -0.00165 4.44192 R25 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R26 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R27 4.44369 -0.00001 0.00000 -0.00189 -0.00189 4.44180 A1 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A2 2.09941 0.00000 0.00000 -0.00006 -0.00006 2.09935 A3 2.06736 0.00000 0.00000 0.00014 0.00014 2.06750 A4 2.09054 0.00000 0.00000 0.00002 0.00002 2.09055 A5 2.06744 0.00000 0.00000 -0.00012 -0.00012 2.06732 A6 2.09937 0.00000 0.00000 0.00005 0.00005 2.09942 A7 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A8 1.91792 0.00000 0.00000 -0.00007 -0.00007 1.91785 A9 1.91616 0.00000 0.00000 -0.00004 -0.00004 1.91612 A10 1.91788 0.00000 0.00000 0.00005 0.00005 1.91793 A11 1.91613 0.00000 0.00000 0.00005 0.00005 1.91618 A12 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A13 1.90227 -0.00001 0.00000 0.00013 0.00013 1.90241 A14 1.86444 0.00000 0.00000 -0.00040 -0.00040 1.86403 A15 2.21836 0.00000 0.00000 0.00037 0.00037 2.21873 A16 1.86558 0.00001 0.00000 -0.00010 -0.00010 1.86548 A17 1.99447 0.00000 0.00000 0.00019 0.00019 1.99466 A18 1.54434 0.00000 0.00000 -0.00059 -0.00058 1.54376 A19 1.90239 -0.00001 0.00000 -0.00023 -0.00023 1.90215 A20 1.86419 0.00000 0.00000 0.00037 0.00037 1.86456 A21 2.21854 0.00000 0.00000 -0.00021 -0.00021 2.21833 A22 1.86552 0.00001 0.00000 0.00008 0.00008 1.86560 A23 1.99458 0.00000 0.00000 -0.00018 -0.00018 1.99440 A24 1.54399 0.00000 0.00000 0.00055 0.00055 1.54455 A25 1.86547 0.00001 0.00000 -0.00003 -0.00003 1.86544 A26 1.86545 0.00001 0.00000 0.00003 0.00003 1.86549 A27 1.72748 0.00000 0.00000 -0.00037 -0.00037 1.72711 A28 2.08084 0.00000 0.00000 0.00002 0.00002 2.08086 A29 2.09862 0.00000 0.00000 0.00028 0.00028 2.09890 A30 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73925 A31 1.63603 0.00000 0.00000 -0.00051 -0.00051 1.63551 A32 2.01639 0.00000 0.00000 0.00010 0.00010 2.01649 A33 1.72726 0.00000 0.00000 0.00033 0.00033 1.72759 A34 2.08088 0.00000 0.00000 -0.00010 -0.00010 2.08078 A35 2.09874 0.00000 0.00000 -0.00010 -0.00010 2.09864 A36 1.73926 0.00000 0.00000 0.00001 0.00001 1.73927 A37 1.63577 0.00000 0.00000 0.00027 0.00027 1.63604 A38 2.01644 0.00000 0.00000 -0.00007 -0.00007 2.01637 A39 1.87943 0.00000 0.00000 -0.00002 -0.00002 1.87941 A40 1.91110 -0.00001 0.00000 -0.00008 -0.00008 1.91102 A41 1.96752 0.00000 0.00000 0.00002 0.00002 1.96753 A42 1.84424 0.00000 0.00000 0.00006 0.00006 1.84430 A43 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A44 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A45 2.15591 -0.00001 0.00000 -0.00022 -0.00022 2.15568 A46 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A47 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A48 1.87938 0.00000 0.00000 0.00013 0.00013 1.87951 A49 1.94889 0.00000 0.00000 0.00004 0.00004 1.94892 A50 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A51 1.84426 0.00000 0.00000 -0.00003 -0.00003 1.84424 A52 2.15580 -0.00001 0.00000 0.00005 0.00005 2.15585 A53 1.82348 0.00000 0.00000 0.00035 0.00035 1.82383 A54 1.82355 0.00000 0.00000 0.00015 0.00015 1.82370 A55 1.05483 0.00001 0.00000 0.00050 0.00050 1.05533 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90011 0.00000 0.00000 -0.00022 -0.00022 2.89989 D3 -2.89997 0.00000 0.00000 -0.00024 -0.00024 -2.90021 D4 0.00014 0.00000 0.00000 -0.00046 -0.00046 -0.00032 D5 -1.75988 0.00000 0.00000 -0.00031 -0.00031 -1.76019 D6 0.09770 0.00000 0.00000 -0.00054 -0.00054 0.09716 D7 2.78321 0.00000 0.00000 0.00046 0.00046 2.78367 D8 1.13882 0.00000 0.00000 -0.00006 -0.00006 1.13876 D9 2.99641 0.00000 0.00000 -0.00029 -0.00029 2.99611 D10 -0.60127 0.00000 0.00000 0.00071 0.00071 -0.60056 D11 -1.13876 0.00000 0.00000 -0.00012 -0.00012 -1.13888 D12 -2.99622 0.00000 0.00000 -0.00031 -0.00031 -2.99652 D13 0.60093 0.00000 0.00000 0.00038 0.00038 0.60130 D14 1.76009 0.00000 0.00000 -0.00035 -0.00035 1.75975 D15 -0.09737 0.00000 0.00000 -0.00053 -0.00053 -0.09790 D16 -2.78341 0.00000 0.00000 0.00015 0.00015 -2.78326 D17 0.15769 0.00000 0.00000 0.00028 0.00028 0.15798 D18 -1.92791 0.00000 0.00000 0.00026 0.00026 -1.92765 D19 2.24020 0.00000 0.00000 0.00033 0.00033 2.24053 D20 -0.15760 0.00000 0.00000 -0.00057 -0.00057 -0.15817 D21 1.92802 0.00000 0.00000 -0.00062 -0.00062 1.92740 D22 -2.24013 0.00000 0.00000 -0.00056 -0.00056 -2.24069 D23 1.57602 0.00001 0.00000 0.00032 0.00032 1.57634 D24 0.48275 0.00000 0.00000 -0.00028 -0.00028 0.48247 D25 -0.48277 0.00000 0.00000 0.00032 0.00032 -0.48245 D26 -1.57603 -0.00001 0.00000 -0.00029 -0.00029 -1.57632 D27 -2.59494 0.00000 0.00000 0.00023 0.00023 -2.59471 D28 2.59498 0.00000 0.00000 -0.00038 -0.00038 2.59460 D29 0.00015 0.00000 0.00000 -0.00047 -0.00047 -0.00032 D30 2.00985 0.00000 0.00000 -0.00030 -0.00030 2.00955 D31 -2.50783 0.00001 0.00000 0.00064 0.00064 -2.50718 D32 -2.00969 -0.00001 0.00000 -0.00021 -0.00021 -2.00990 D33 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D34 1.76552 0.00000 0.00000 0.00091 0.00091 1.76643 D35 2.50740 0.00000 0.00000 0.00074 0.00074 2.50813 D36 -1.76609 0.00000 0.00000 0.00091 0.00091 -1.76518 D37 -0.00058 0.00000 0.00000 0.00186 0.00186 0.00128 D38 -0.09859 0.00000 0.00000 0.00012 0.00012 -0.09847 D39 1.91051 0.00000 0.00000 -0.00034 -0.00034 1.91017 D40 -2.69506 0.00000 0.00000 -0.00100 -0.00100 -2.69606 D41 -0.98653 0.00000 0.00000 0.00007 0.00007 -0.98646 D42 -3.11384 0.00000 0.00000 0.00016 0.00016 -3.11368 D43 1.13265 0.00000 0.00000 0.00018 0.00018 1.13283 D44 -3.02088 0.00001 0.00000 0.00017 0.00017 -3.02072 D45 1.13499 0.00001 0.00000 0.00026 0.00026 1.13524 D46 -0.90171 0.00001 0.00000 0.00027 0.00027 -0.90143 D47 1.25612 0.00000 0.00000 0.00017 0.00017 1.25629 D48 -0.87119 0.00000 0.00000 0.00026 0.00026 -0.87093 D49 -2.90789 0.00000 0.00000 0.00028 0.00028 -2.90761 D50 0.09835 0.00000 0.00000 0.00064 0.00064 0.09899 D51 -1.91049 0.00000 0.00000 0.00029 0.00029 -1.91021 D52 2.69547 -0.00001 0.00000 -0.00033 -0.00033 2.69515 D53 0.98648 0.00000 0.00000 0.00008 0.00008 0.98657 D54 3.11377 0.00000 0.00000 0.00008 0.00008 3.11385 D55 -1.13272 0.00000 0.00000 0.00007 0.00007 -1.13266 D56 3.02082 -0.00001 0.00000 0.00003 0.00003 3.02085 D57 -1.13508 -0.00001 0.00000 0.00003 0.00003 -1.13505 D58 0.90161 -0.00001 0.00000 0.00002 0.00002 0.90163 D59 -1.25618 0.00000 0.00000 0.00003 0.00003 -1.25615 D60 0.87111 0.00000 0.00000 0.00002 0.00002 0.87113 D61 2.90780 0.00000 0.00000 0.00001 0.00001 2.90781 D62 0.56963 0.00000 0.00000 -0.00093 -0.00093 0.56869 D63 2.75050 0.00000 0.00000 -0.00099 -0.00099 2.74952 D64 -1.53550 0.00000 0.00000 -0.00100 -0.00100 -1.53650 D65 -1.22205 0.00000 0.00000 -0.00024 -0.00024 -1.22229 D66 0.95883 0.00000 0.00000 -0.00029 -0.00029 0.95853 D67 2.95600 0.00000 0.00000 -0.00031 -0.00031 2.95570 D68 -3.01200 0.00000 0.00000 0.00001 0.00001 -3.01199 D69 -0.83112 0.00000 0.00000 -0.00004 -0.00004 -0.83117 D70 1.16606 0.00000 0.00000 -0.00006 -0.00006 1.16600 D71 1.53603 0.00000 0.00000 -0.00060 -0.00060 1.53543 D72 -2.74999 0.00000 0.00000 -0.00058 -0.00058 -2.75057 D73 -0.56912 0.00000 0.00000 -0.00062 -0.00062 -0.56974 D74 -2.95587 0.00000 0.00000 -0.00007 -0.00007 -2.95593 D75 -0.95870 0.00000 0.00000 -0.00005 -0.00005 -0.95875 D76 1.22217 0.00000 0.00000 -0.00009 -0.00009 1.22208 D77 -1.16604 0.00000 0.00000 0.00007 0.00007 -1.16597 D78 0.83113 0.00000 0.00000 0.00009 0.00009 0.83122 D79 3.01200 0.00000 0.00000 0.00005 0.00005 3.01205 D80 1.77091 0.00000 0.00000 -0.00017 -0.00017 1.77074 D81 -2.49258 0.00000 0.00000 -0.00019 -0.00019 -2.49278 D82 -0.42071 0.00000 0.00000 -0.00013 -0.00013 -0.42084 D83 -0.00028 0.00000 0.00000 0.00084 0.00084 0.00056 D84 -2.16041 0.00001 0.00000 0.00097 0.00097 -2.15943 D85 2.08880 0.00000 0.00000 0.00098 0.00098 2.08979 D86 -2.08941 0.00000 0.00000 0.00084 0.00084 -2.08857 D87 2.03365 0.00000 0.00000 0.00097 0.00097 2.03462 D88 -0.00032 0.00000 0.00000 0.00098 0.00098 0.00066 D89 2.15983 -0.00001 0.00000 0.00075 0.00075 2.16058 D90 -0.00029 0.00000 0.00000 0.00088 0.00088 0.00059 D91 -2.03427 0.00000 0.00000 0.00089 0.00089 -2.03338 D92 -1.26693 0.00000 0.00000 -0.00029 -0.00029 -1.26722 D93 0.45491 0.00000 0.00000 -0.00022 -0.00022 0.45469 D94 -1.77049 0.00000 0.00000 -0.00109 -0.00109 -1.77159 D95 0.42114 0.00000 0.00000 -0.00118 -0.00118 0.41996 D96 2.49303 0.00000 0.00000 -0.00118 -0.00118 2.49185 D97 1.26662 0.00000 0.00000 0.00122 0.00122 1.26784 D98 -0.45510 0.00000 0.00000 0.00080 0.00080 -0.45430 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-3.703592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,12) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4245 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4245 -DE/DX = 0.0 ! ! R8 R(5,22) 1.0987 -DE/DX = 0.0 ! ! R9 R(5,23) 1.098 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3892 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3929 -DE/DX = 0.0 ! ! R12 R(6,10) 2.3152 -DE/DX = 0.0 ! ! R13 R(6,21) 1.0773 -DE/DX = 0.0 ! ! R14 R(7,9) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,12) 2.3158 -DE/DX = 0.0 ! ! R16 R(7,20) 1.0773 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R18 R(10,17) 1.5151 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R20 R(12,14) 1.5151 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0955 -DE/DX = 0.0 ! ! R23 R(14,17) 1.5582 -DE/DX = 0.0 ! ! R24 R(16,22) 2.3514 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0955 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0989 -DE/DX = 0.0 ! ! R27 R(18,22) 2.3515 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7796 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.2871 -DE/DX = 0.0 ! ! A3 A(3,1,10) 118.4511 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7789 -DE/DX = 0.0 ! ! A5 A(1,3,12) 118.4557 -DE/DX = 0.0 ! ! A6 A(4,3,12) 120.285 -DE/DX = 0.0 ! ! A7 A(8,5,9) 107.3902 -DE/DX = 0.0 ! ! A8 A(8,5,22) 109.8886 -DE/DX = 0.0 ! ! A9 A(8,5,23) 109.7879 -DE/DX = 0.0 ! ! A10 A(9,5,22) 109.8865 -DE/DX = 0.0 ! ! A11 A(9,5,23) 109.7864 -DE/DX = 0.0 ! ! A12 A(22,5,23) 110.0597 -DE/DX = 0.0 ! ! A13 A(7,6,8) 108.9923 -DE/DX = 0.0 ! ! A14 A(7,6,10) 106.8243 -DE/DX = 0.0 ! ! A15 A(7,6,21) 127.1025 -DE/DX = 0.0 ! ! A16 A(8,6,10) 106.8899 -DE/DX = 0.0 ! ! A17 A(8,6,21) 114.2746 -DE/DX = 0.0 ! ! A18 A(10,6,21) 88.4844 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.9988 -DE/DX = 0.0 ! ! A20 A(6,7,12) 106.8102 -DE/DX = 0.0 ! ! A21 A(6,7,20) 127.113 -DE/DX = 0.0 ! ! A22 A(9,7,12) 106.8866 -DE/DX = 0.0 ! ! A23 A(9,7,20) 114.2812 -DE/DX = 0.0 ! ! A24 A(12,7,20) 88.4644 -DE/DX = 0.0 ! ! A25 A(5,8,6) 106.8837 -DE/DX = 0.0 ! ! A26 A(5,9,7) 106.8825 -DE/DX = 0.0 ! ! A27 A(1,10,6) 98.9772 -DE/DX = 0.0 ! ! A28 A(1,10,11) 119.2233 -DE/DX = 0.0 ! ! A29 A(1,10,17) 120.242 -DE/DX = 0.0 ! ! A30 A(6,10,11) 99.652 -DE/DX = 0.0 ! ! A31 A(6,10,17) 93.7374 -DE/DX = 0.0 ! ! A32 A(11,10,17) 115.5308 -DE/DX = 0.0 ! ! A33 A(3,12,7) 98.9646 -DE/DX = 0.0 ! ! A34 A(3,12,13) 119.2255 -DE/DX = 0.0 ! ! A35 A(3,12,14) 120.2489 -DE/DX = 0.0 ! ! A36 A(7,12,13) 99.652 -DE/DX = 0.0 ! ! A37 A(7,12,14) 93.7228 -DE/DX = 0.0 ! ! A38 A(13,12,14) 115.5337 -DE/DX = 0.0 ! ! A39 A(12,14,15) 107.6833 -DE/DX = 0.0 ! ! A40 A(12,14,16) 109.4982 -DE/DX = 0.0 ! ! A41 A(12,14,17) 112.7305 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.667 -DE/DX = 0.0 ! ! A43 A(15,14,17) 109.2786 -DE/DX = 0.0 ! ! A44 A(16,14,17) 111.6636 -DE/DX = 0.0 ! ! A45 A(14,16,22) 123.5243 -DE/DX = 0.0 ! ! A46 A(10,17,14) 112.7314 -DE/DX = 0.0 ! ! A47 A(10,17,18) 109.4987 -DE/DX = 0.0 ! ! A48 A(10,17,19) 107.6806 -DE/DX = 0.0 ! ! A49 A(14,17,18) 111.6631 -DE/DX = 0.0 ! ! A50 A(14,17,19) 109.2789 -DE/DX = 0.0 ! ! A51 A(18,17,19) 105.6685 -DE/DX = 0.0 ! ! A52 A(17,18,22) 123.5183 -DE/DX = 0.0 ! ! A53 A(5,22,16) 104.4776 -DE/DX = 0.0 ! ! A54 A(5,22,18) 104.4816 -DE/DX = 0.0 ! ! A55 A(16,22,18) 60.4374 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 166.164 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -166.1562 -DE/DX = 0.0 ! ! D4 D(10,1,3,12) 0.008 -DE/DX = 0.0 ! ! D5 D(2,1,10,6) -100.8337 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) 5.5979 -DE/DX = 0.0 ! ! D7 D(2,1,10,17) 159.4664 -DE/DX = 0.0 ! ! D8 D(3,1,10,6) 65.2498 -DE/DX = 0.0 ! ! D9 D(3,1,10,11) 171.6815 -DE/DX = 0.0 ! ! D10 D(3,1,10,17) -34.45 -DE/DX = 0.0 ! ! D11 D(1,3,12,7) -65.2461 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -171.6706 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 34.4306 -DE/DX = 0.0 ! ! D14 D(4,3,12,7) 100.8459 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) -5.5787 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -159.4775 -DE/DX = 0.0 ! ! D17 D(9,5,8,6) 9.0351 -DE/DX = 0.0 ! ! D18 D(22,5,8,6) -110.461 -DE/DX = 0.0 ! ! D19 D(23,5,8,6) 128.3541 -DE/DX = 0.0 ! ! D20 D(8,5,9,7) -9.0299 -DE/DX = 0.0 ! ! D21 D(22,5,9,7) 110.4676 -DE/DX = 0.0 ! ! D22 D(23,5,9,7) -128.3498 -DE/DX = 0.0 ! ! D23 D(8,5,22,16) 90.2992 -DE/DX = 0.0 ! ! D24 D(8,5,22,18) 27.6597 -DE/DX = 0.0 ! ! D25 D(9,5,22,16) -27.6607 -DE/DX = 0.0 ! ! D26 D(9,5,22,18) -90.3001 -DE/DX = 0.0 ! ! D27 D(23,5,22,16) -148.6791 -DE/DX = 0.0 ! ! D28 D(23,5,22,18) 148.6814 -DE/DX = 0.0 ! ! D29 D(8,6,7,9) 0.0086 -DE/DX = 0.0 ! ! D30 D(8,6,7,12) 115.1558 -DE/DX = 0.0 ! ! D31 D(8,6,7,20) -143.6878 -DE/DX = 0.0 ! ! D32 D(10,6,7,9) -115.1467 -DE/DX = 0.0 ! ! D33 D(10,6,7,12) 0.0006 -DE/DX = 0.0 ! ! D34 D(10,6,7,20) 101.157 -DE/DX = 0.0 ! ! D35 D(21,6,7,9) 143.6632 -DE/DX = 0.0 ! ! D36 D(21,6,7,12) -101.1895 -DE/DX = 0.0 ! ! D37 D(21,6,7,20) -0.0332 -DE/DX = 0.0 ! ! D38 D(7,6,8,5) -5.6485 -DE/DX = 0.0 ! ! D39 D(10,6,8,5) 109.4644 -DE/DX = 0.0 ! ! D40 D(21,6,8,5) -154.4157 -DE/DX = 0.0 ! ! D41 D(7,6,10,1) -56.524 -DE/DX = 0.0 ! ! D42 D(7,6,10,11) -178.4101 -DE/DX = 0.0 ! ! D43 D(7,6,10,17) 64.8959 -DE/DX = 0.0 ! ! D44 D(8,6,10,1) -173.0838 -DE/DX = 0.0 ! ! D45 D(8,6,10,11) 65.03 -DE/DX = 0.0 ! ! D46 D(8,6,10,17) -51.664 -DE/DX = 0.0 ! ! D47 D(21,6,10,1) 71.9705 -DE/DX = 0.0 ! ! D48 D(21,6,10,11) -49.9157 -DE/DX = 0.0 ! ! D49 D(21,6,10,17) -166.6097 -DE/DX = 0.0 ! ! D50 D(6,7,9,5) 5.6348 -DE/DX = 0.0 ! ! D51 D(12,7,9,5) -109.4631 -DE/DX = 0.0 ! ! D52 D(20,7,9,5) 154.4393 -DE/DX = 0.0 ! ! D53 D(6,7,12,3) 56.5212 -DE/DX = 0.0 ! ! D54 D(6,7,12,13) 178.406 -DE/DX = 0.0 ! ! D55 D(6,7,12,14) -64.9003 -DE/DX = 0.0 ! ! D56 D(9,7,12,3) 173.08 -DE/DX = 0.0 ! ! D57 D(9,7,12,13) -65.0352 -DE/DX = 0.0 ! ! D58 D(9,7,12,14) 51.6586 -DE/DX = 0.0 ! ! D59 D(20,7,12,3) -71.9741 -DE/DX = 0.0 ! ! D60 D(20,7,12,13) 49.9107 -DE/DX = 0.0 ! ! D61 D(20,7,12,14) 166.6044 -DE/DX = 0.0 ! ! D62 D(1,10,17,14) 32.6372 -DE/DX = 0.0 ! ! D63 D(1,10,17,18) 157.5923 -DE/DX = 0.0 ! ! D64 D(1,10,17,19) -87.9778 -DE/DX = 0.0 ! ! D65 D(6,10,17,14) -70.0184 -DE/DX = 0.0 ! ! D66 D(6,10,17,18) 54.9367 -DE/DX = 0.0 ! ! D67 D(6,10,17,19) 169.3666 -DE/DX = 0.0 ! ! D68 D(11,10,17,14) -172.5749 -DE/DX = 0.0 ! ! D69 D(11,10,17,18) -47.6198 -DE/DX = 0.0 ! ! D70 D(11,10,17,19) 66.8101 -DE/DX = 0.0 ! ! D71 D(3,12,14,15) 88.0078 -DE/DX = 0.0 ! ! D72 D(3,12,14,16) -157.5629 -DE/DX = 0.0 ! ! D73 D(3,12,14,17) -32.6081 -DE/DX = 0.0 ! ! D74 D(7,12,14,15) -169.3589 -DE/DX = 0.0 ! ! D75 D(7,12,14,16) -54.9295 -DE/DX = 0.0 ! ! D76 D(7,12,14,17) 70.0252 -DE/DX = 0.0 ! ! D77 D(13,12,14,15) -66.8091 -DE/DX = 0.0 ! ! D78 D(13,12,14,16) 47.6202 -DE/DX = 0.0 ! ! D79 D(13,12,14,17) 172.5749 -DE/DX = 0.0 ! ! D80 D(12,14,16,22) 101.4654 -DE/DX = 0.0 ! ! D81 D(15,14,16,22) -142.8144 -DE/DX = 0.0 ! ! D82 D(17,14,16,22) -24.105 -DE/DX = 0.0 ! ! D83 D(12,14,17,10) -0.016 -DE/DX = 0.0 ! ! D84 D(12,14,17,18) -123.7822 -DE/DX = 0.0 ! ! D85 D(12,14,17,19) 119.6796 -DE/DX = 0.0 ! ! D86 D(15,14,17,10) -119.7142 -DE/DX = 0.0 ! ! D87 D(15,14,17,18) 116.5196 -DE/DX = 0.0 ! ! D88 D(15,14,17,19) -0.0186 -DE/DX = 0.0 ! ! D89 D(16,14,17,10) 123.7494 -DE/DX = 0.0 ! ! D90 D(16,14,17,18) -0.0169 -DE/DX = 0.0 ! ! D91 D(16,14,17,19) -116.5551 -DE/DX = 0.0 ! ! D92 D(14,16,22,5) -72.5897 -DE/DX = 0.0 ! ! D93 D(14,16,22,18) 26.0644 -DE/DX = 0.0 ! ! D94 D(10,17,18,22) -101.4418 -DE/DX = 0.0 ! ! D95 D(14,17,18,22) 24.1298 -DE/DX = 0.0 ! ! D96 D(19,17,18,22) 142.8402 -DE/DX = 0.0 ! ! D97 D(17,18,22,5) 72.5721 -DE/DX = 0.0 ! ! D98 D(17,18,22,16) -26.0752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118337 0.703450 -0.657705 2 1 0 -2.683787 1.243555 -1.414636 3 6 0 -2.118356 -0.704305 -0.656922 4 1 0 -2.683828 -1.245227 -1.413258 5 6 0 2.431773 0.000348 0.335027 6 6 0 0.739749 0.694160 -0.998322 7 6 0 0.739968 -0.695057 -0.997685 8 8 0 1.823025 1.147995 -0.249424 9 8 0 1.823186 -1.147994 -0.248271 10 6 0 -1.176021 1.364474 0.115506 11 1 0 -1.073729 2.444600 0.020960 12 6 0 -1.176230 -1.364575 0.117103 13 1 0 -1.073868 -2.444784 0.023616 14 6 0 -0.729744 -0.778412 1.440958 15 1 0 -1.419307 -1.140850 2.216013 16 1 0 0.253143 -1.182640 1.706938 17 6 0 -0.729833 0.779746 1.440125 18 1 0 0.252928 1.184359 1.705963 19 1 0 -1.419684 1.142938 2.214564 20 1 0 0.460033 -1.345482 -1.809523 21 1 0 0.460037 1.343604 -1.811041 22 1 0 2.264803 0.000862 1.420924 23 1 0 3.508421 0.000301 0.119536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088297 0.000000 3 C 1.407756 2.165180 0.000000 4 H 2.165175 2.488783 1.088301 0.000000 5 C 4.709923 5.547597 4.710008 5.547732 0.000000 6 C 2.878326 3.492241 3.200160 3.956548 2.263214 7 C 3.200206 3.956534 2.878579 3.492529 2.263165 8 O 3.987312 4.655986 4.373964 5.233904 1.424518 9 O 4.373910 5.233805 3.987431 4.656159 1.424537 10 C 1.386639 2.151584 2.400935 3.379518 3.863316 11 H 2.140886 2.468953 3.386203 4.273665 4.285038 12 C 2.400963 3.379541 1.386605 2.151534 3.863702 13 H 3.386221 4.273670 2.140877 2.468909 4.285460 14 C 2.920358 4.007624 2.516910 3.490402 3.438712 15 H 3.485447 4.523926 2.988812 3.844673 4.435229 16 H 3.843539 4.925059 3.382403 4.285480 2.833378 17 C 2.516875 3.490375 2.920276 4.007544 3.438671 18 H 3.382469 4.285550 3.843600 4.925135 2.833499 19 H 2.988510 3.844369 3.485094 4.523547 4.435301 20 H 3.488954 4.091778 2.896150 3.170321 3.209068 21 H 2.896204 3.170296 3.489131 4.091963 3.209000 22 H 4.901658 5.837228 4.901713 5.837317 1.098659 23 H 5.723542 6.499446 5.723633 6.499595 1.098001 6 7 8 9 10 6 C 0.000000 7 C 1.389217 0.000000 8 O 1.392947 2.264895 0.000000 9 O 2.264938 1.392887 2.295990 0.000000 10 C 2.315191 3.025207 3.028914 3.929386 0.000000 11 H 2.718764 3.766241 3.185197 4.622913 1.089070 12 C 3.025482 2.315776 3.929744 3.029340 2.729050 13 H 3.766502 2.719301 4.623268 3.185672 3.811736 14 C 3.205926 2.848504 3.617329 3.083429 2.558895 15 H 4.284942 3.897313 4.672249 4.072653 3.278409 16 H 3.328302 2.791007 3.423996 2.507803 3.326102 17 C 2.848336 3.205975 3.083386 3.617287 1.515126 18 H 2.791137 3.328531 2.508001 3.424121 2.145668 19 H 3.897074 4.284958 4.072644 4.672272 2.124733 20 H 2.212788 1.077264 3.241773 2.081994 3.704899 21 H 1.077278 2.212701 2.081981 3.241679 2.527589 22 H 2.942652 2.942634 2.073921 2.073911 3.924644 23 H 3.065386 3.065296 2.072171 2.072168 4.879035 11 12 13 14 15 11 H 0.000000 12 C 3.811766 0.000000 13 H 4.889384 1.089068 0.000000 14 C 3.538718 1.515101 2.214515 0.000000 15 H 4.218190 2.124750 2.574136 1.098894 0.000000 16 H 4.214259 2.145643 2.487477 1.095542 1.748711 17 C 2.214505 2.558862 3.538708 1.558158 2.183132 18 H 2.487461 3.326264 4.214422 2.210959 2.909143 19 H 2.574083 3.278145 4.218008 2.183133 2.283789 20 H 4.479711 2.527767 2.630915 3.507530 4.447329 21 H 2.630752 3.705313 4.480035 4.061283 5.091326 22 H 4.367786 3.924930 4.368109 3.094347 3.938063 23 H 5.194267 4.879431 5.194710 4.507171 5.475394 16 17 18 19 20 16 H 0.000000 17 C 2.210970 0.000000 18 H 2.366999 1.095536 0.000000 19 H 2.909355 1.098890 1.748720 0.000000 20 H 3.526305 4.061107 4.336085 5.091056 0.000000 21 H 4.335999 3.507678 3.526694 4.447371 2.689086 22 H 2.351437 3.094329 2.351501 3.938229 3.937719 23 H 3.809991 4.507137 3.810116 5.475489 3.850334 21 22 23 21 H 0.000000 22 H 3.937732 0.000000 23 H 3.850225 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109484 -0.704157 -0.726684 2 1 0 2.649022 -1.244877 -1.501868 3 6 0 2.109645 0.703599 -0.726939 4 1 0 2.649314 1.243905 -1.502326 5 6 0 -2.404474 0.000161 0.418521 6 6 0 -0.758468 -0.694811 -0.970659 7 6 0 -0.758551 0.694406 -0.971038 8 8 0 -1.815891 -1.147980 -0.185295 9 8 0 -1.815824 1.148009 -0.185829 10 6 0 1.193745 -1.364512 0.078376 11 1 0 1.088232 -2.444696 -0.011869 12 6 0 1.194232 1.364538 0.077952 13 1 0 1.088861 2.444689 -0.012822 14 6 0 0.792629 0.779394 1.416553 15 1 0 1.507985 1.142327 2.167628 16 1 0 -0.180688 1.183922 1.715255 17 6 0 0.792562 -0.778764 1.416867 18 1 0 -0.180701 -1.183077 1.716017 19 1 0 1.508126 -1.141462 2.167850 20 1 0 -0.506120 1.344206 -1.792341 21 1 0 -0.506397 -1.344881 -1.791875 22 1 0 -2.200952 0.000426 1.498165 23 1 0 -3.487781 0.000165 0.239487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100554 1.0126946 0.9486282 ********************************************************************** 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 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23612 0.24269 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04152 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27978 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43437 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52228 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906365 0.367134 0.509961 -0.051753 -0.000126 -0.016930 2 H 0.367134 0.624213 -0.051746 -0.007408 0.000000 0.000631 3 C 0.509961 -0.051746 4.906185 0.367129 -0.000126 -0.022831 4 H -0.051753 -0.007408 0.367129 0.624220 0.000000 -0.000074 5 C -0.000126 0.000000 -0.000126 0.000000 4.669086 -0.058172 6 C -0.016930 0.000631 -0.022831 -0.000074 -0.058172 4.923743 7 C -0.022846 -0.000074 -0.016874 0.000632 -0.058168 0.490185 8 O 0.000581 -0.000014 0.000474 0.000001 0.255648 0.230612 9 O 0.000474 0.000001 0.000579 -0.000014 0.255620 -0.039161 10 C 0.553323 -0.052127 -0.043944 0.006076 0.000261 0.109735 11 H -0.042416 -0.007993 0.007379 -0.000145 -0.000038 -0.008912 12 C -0.043957 0.006076 0.553417 -0.052126 0.000261 -0.006322 13 H 0.007379 -0.000145 -0.042415 -0.007994 -0.000038 0.001099 14 C -0.031229 -0.000155 -0.023528 0.005698 -0.000445 -0.014414 15 H 0.001687 -0.000001 -0.005864 -0.000050 -0.000014 0.000341 16 H 0.001074 0.000017 0.003493 -0.000199 -0.000290 0.000554 17 C -0.023520 0.005698 -0.031230 -0.000156 -0.000444 -0.004135 18 H 0.003495 -0.000199 0.001073 0.000017 -0.000289 -0.010495 19 H -0.005869 -0.000050 0.001690 -0.000001 -0.000014 0.002065 20 H 0.002109 0.000020 -0.004214 0.000298 0.005649 -0.042182 21 H -0.004216 0.000298 0.002107 0.000020 0.005648 0.381024 22 H -0.000061 0.000000 -0.000061 0.000000 0.360631 0.004883 23 H 0.000006 0.000000 0.000006 0.000000 0.366199 0.003981 7 8 9 10 11 12 1 C -0.022846 0.000581 0.000474 0.553323 -0.042416 -0.043957 2 H -0.000074 -0.000014 0.000001 -0.052127 -0.007993 0.006076 3 C -0.016874 0.000474 0.000579 -0.043944 0.007379 0.553417 4 H 0.000632 0.000001 -0.000014 0.006076 -0.000145 -0.052126 5 C -0.058168 0.255648 0.255620 0.000261 -0.000038 0.000261 6 C 0.490185 0.230612 -0.039161 0.109735 -0.008912 -0.006322 7 C 4.923681 -0.039160 0.230644 -0.006326 0.001101 0.109668 8 O -0.039160 8.190625 -0.042473 -0.010803 0.000524 -0.000388 9 O 0.230644 -0.042473 8.190570 -0.000389 -0.000011 -0.010798 10 C -0.006326 -0.010803 -0.000389 4.999331 0.361914 -0.022705 11 H 0.001101 0.000524 -0.000011 0.361914 0.613631 0.000137 12 C 0.109668 -0.000388 -0.010798 -0.022705 0.000137 4.999253 13 H -0.008902 -0.000011 0.000524 0.000137 -0.000004 0.361916 14 C -0.004112 0.000319 -0.004494 -0.033025 0.005215 0.374492 15 H 0.002064 -0.000028 0.000029 0.002386 -0.000112 -0.039441 16 H -0.010507 0.000123 0.013076 0.001387 -0.000156 -0.033807 17 C -0.014425 -0.004490 0.000321 0.374474 -0.051196 -0.033029 18 H 0.000554 0.013067 0.000123 -0.033808 -0.000666 0.001390 19 H 0.000341 0.000029 -0.000028 -0.039439 -0.000656 0.002382 20 H 0.381022 0.002500 -0.036732 0.001041 -0.000034 -0.018627 21 H -0.042180 -0.036735 0.002500 -0.018655 -0.000381 0.001042 22 H 0.004886 -0.050902 -0.050901 0.000713 0.000009 0.000713 23 H 0.003979 -0.035481 -0.035478 -0.000074 0.000000 -0.000074 13 14 15 16 17 18 1 C 0.007379 -0.031229 0.001687 0.001074 -0.023520 0.003495 2 H -0.000145 -0.000155 -0.000001 0.000017 0.005698 -0.000199 3 C -0.042415 -0.023528 -0.005864 0.003493 -0.031230 0.001073 4 H -0.007994 0.005698 -0.000050 -0.000199 -0.000156 0.000017 5 C -0.000038 -0.000445 -0.000014 -0.000290 -0.000444 -0.000289 6 C 0.001099 -0.014414 0.000341 0.000554 -0.004135 -0.010495 7 C -0.008902 -0.004112 0.002064 -0.010507 -0.014425 0.000554 8 O -0.000011 0.000319 -0.000028 0.000123 -0.004490 0.013067 9 O 0.000524 -0.004494 0.000029 0.013076 0.000321 0.000123 10 C 0.000137 -0.033025 0.002386 0.001387 0.374474 -0.033808 11 H -0.000004 0.005215 -0.000112 -0.000156 -0.051196 -0.000666 12 C 0.361916 0.374492 -0.039441 -0.033807 -0.033029 0.001390 13 H 0.613630 -0.051199 -0.000656 -0.000666 0.005215 -0.000156 14 C -0.051199 5.060542 0.375830 0.352747 0.333676 -0.027675 15 H -0.000656 0.375830 0.602111 -0.042576 -0.034065 0.004405 16 H -0.000666 0.352747 -0.042576 0.605949 -0.027672 -0.012410 17 C 0.005215 0.333676 -0.034065 -0.027672 5.060552 0.352755 18 H -0.000156 -0.027675 0.004405 -0.012410 0.352755 0.605936 19 H -0.000112 -0.034061 -0.012450 0.004406 0.375825 -0.042570 20 H -0.000379 0.000460 -0.000059 0.000522 0.000286 -0.000050 21 H -0.000034 0.000286 0.000003 -0.000050 0.000463 0.000522 22 H 0.000009 0.000523 0.000088 -0.001800 0.000521 -0.001797 23 H 0.000000 0.000065 -0.000002 0.000259 0.000065 0.000258 19 20 21 22 23 1 C -0.005869 0.002109 -0.004216 -0.000061 0.000006 2 H -0.000050 0.000020 0.000298 0.000000 0.000000 3 C 0.001690 -0.004214 0.002107 -0.000061 0.000006 4 H -0.000001 0.000298 0.000020 0.000000 0.000000 5 C -0.000014 0.005649 0.005648 0.360631 0.366199 6 C 0.002065 -0.042182 0.381024 0.004883 0.003981 7 C 0.000341 0.381022 -0.042180 0.004886 0.003979 8 O 0.000029 0.002500 -0.036735 -0.050902 -0.035481 9 O -0.000028 -0.036732 0.002500 -0.050901 -0.035478 10 C -0.039439 0.001041 -0.018655 0.000713 -0.000074 11 H -0.000656 -0.000034 -0.000381 0.000009 0.000000 12 C 0.002382 -0.018627 0.001042 0.000713 -0.000074 13 H -0.000112 -0.000379 -0.000034 0.000009 0.000000 14 C -0.034061 0.000460 0.000286 0.000523 0.000065 15 H -0.012450 -0.000059 0.000003 0.000088 -0.000002 16 H 0.004406 0.000522 -0.000050 -0.001800 0.000259 17 C 0.375825 0.000286 0.000463 0.000521 0.000065 18 H -0.042570 -0.000050 0.000522 -0.001797 0.000258 19 H 0.602103 0.000003 -0.000059 0.000088 -0.000002 20 H 0.000003 0.540703 -0.000192 -0.000393 0.000082 21 H -0.000059 -0.000192 0.540745 -0.000394 0.000082 22 H 0.000088 -0.000393 -0.000394 0.665391 -0.072749 23 H -0.000002 0.000082 0.000082 -0.072749 0.618346 Mulliken charges: 1 1 C -0.110663 2 H 0.115825 3 C -0.110660 4 H 0.115827 5 C 0.199163 6 C 0.074777 7 C 0.074818 8 O -0.474017 9 O -0.473982 10 C -0.149482 11 H 0.122810 12 C -0.149473 13 H 0.122803 14 C -0.285519 15 H 0.146375 16 H 0.146527 17 C -0.285489 18 H 0.146520 19 H 0.146378 20 H 0.168168 21 H 0.168156 22 H 0.140605 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005162 3 C 0.005168 5 C 0.490300 6 C 0.242933 7 C 0.242986 8 O -0.474017 9 O -0.473982 10 C -0.026672 12 C -0.026670 14 C 0.007384 17 C 0.007410 Electronic spatial extent (au): = 1462.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0585 YY= -66.2586 ZZ= -61.0978 XY= -0.0007 XZ= -2.5913 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0007 XZ= -2.5913 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3446 YYY= -0.0023 ZZZ= -4.5866 XYY= 4.5873 XXY= 0.0036 XXZ= 2.3253 XZZ= -4.2953 YZZ= 0.0013 YYZ= -4.6289 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4010 YYYY= -454.0309 ZZZZ= -400.8069 XXXY= -0.0083 XXXZ= -25.2336 YYYX= 0.0008 YYYZ= 0.0009 ZZZX= 1.4103 ZZZY= -0.0053 XXYY= -270.3241 XXZZ= -230.4654 YYZZ= -137.0199 XXYZ= 0.0053 YYXZ= -2.4751 ZZXY= 0.0014 N-N= 6.505227872534D+02 E-N=-2.466014145870D+03 KE= 4.958562904402D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C9H12O2|JS6815|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.118337428, 0.7034504083,-0.6577052711|H,-2.683786684,1.2435551917,-1.414636348|C, -2.1183559187,-0.7043051063,-0.656922281|H,-2.683827656,-1.2452270796, -1.4132576202|C,2.4317730299,0.000348365,0.3350269034|C,0.7397489173,0 .6941602637,-0.9983216626|C,0.7399675259,-0.6950568148,-0.9976846893|O ,1.8230254801,1.1479954906,-0.2494239496|O,1.8231855182,-1.1479939591, -0.2482705624|C,-1.176021312,1.364474448,0.115506301|H,-1.0737292464,2 .4445995779,0.0209595706|C,-1.1762300332,-1.364575239,0.1171025374|H,- 1.0738677615,-2.4447840733,0.0236160657|C,-0.7297442869,-0.7784116637, 1.4409576597|H,-1.4193068864,-1.1408500403,2.2160126787|H,0.2531427675 ,-1.1826397191,1.7069384746|C,-0.7298329815,0.7797461993,1.4401252229| H,0.2529275386,1.1843586462,1.7059630712|H,-1.4196843247,1.1429383309, 2.2145635879|H,0.4600325501,-1.3454818938,-1.809523368|H,0.4600372651, 1.3436039933,-1.8110405964|H,2.2648029558,0.0008615389,1.4209242358|H, 3.5084209713,0.0003011352,0.1195360399||Version=EM64W-G09RevD.01|State =1-A|HF=-500.488669|RMSD=9.304e-009|RMSF=1.491e-005|Dipole=0.11146,-0. 0001483,-0.1023543|Quadrupole=-1.0456411,-1.3285833,2.3742244,0.000976 ,2.0465657,0.0021775|PG=C01 [X(C9H12O2)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 14 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:49:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2_opt3_BY3LP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.118337428,0.7034504083,-0.6577052711 H,0,-2.683786684,1.2435551917,-1.414636348 C,0,-2.1183559187,-0.7043051063,-0.656922281 H,0,-2.683827656,-1.2452270796,-1.4132576202 C,0,2.4317730299,0.000348365,0.3350269034 C,0,0.7397489173,0.6941602637,-0.9983216626 C,0,0.7399675259,-0.6950568148,-0.9976846893 O,0,1.8230254801,1.1479954906,-0.2494239496 O,0,1.8231855182,-1.1479939591,-0.2482705624 C,0,-1.176021312,1.364474448,0.115506301 H,0,-1.0737292464,2.4445995779,0.0209595706 C,0,-1.1762300332,-1.364575239,0.1171025374 H,0,-1.0738677615,-2.4447840733,0.0236160657 C,0,-0.7297442869,-0.7784116637,1.4409576597 H,0,-1.4193068864,-1.1408500403,2.2160126787 H,0,0.2531427675,-1.1826397191,1.7069384746 C,0,-0.7298329815,0.7797461993,1.4401252229 H,0,0.2529275386,1.1843586462,1.7059630712 H,0,-1.4196843247,1.1429383309,2.2145635879 H,0,0.4600325501,-1.3454818938,-1.809523368 H,0,0.4600372651,1.3436039933,-1.8110405964 H,0,2.2648029558,0.0008615389,1.4209242358 H,0,3.5084209713,0.0003011352,0.1195360399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.4245 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4245 calculate D2E/DX2 analytically ! ! R8 R(5,22) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(5,23) 1.098 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(6,10) 2.3152 calculate D2E/DX2 analytically ! ! R13 R(6,21) 1.0773 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(7,12) 2.3158 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.5582 calculate D2E/DX2 analytically ! ! R24 R(16,22) 2.3514 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(18,22) 2.3515 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7796 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.2871 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 118.4511 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7789 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 118.4557 calculate D2E/DX2 analytically ! ! A6 A(4,3,12) 120.285 calculate D2E/DX2 analytically ! ! A7 A(8,5,9) 107.3902 calculate D2E/DX2 analytically ! ! A8 A(8,5,22) 109.8886 calculate D2E/DX2 analytically ! ! A9 A(8,5,23) 109.7879 calculate D2E/DX2 analytically ! ! A10 A(9,5,22) 109.8865 calculate D2E/DX2 analytically ! ! A11 A(9,5,23) 109.7864 calculate D2E/DX2 analytically ! ! A12 A(22,5,23) 110.0597 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 108.9923 calculate D2E/DX2 analytically ! ! A14 A(7,6,10) 106.8243 calculate D2E/DX2 analytically ! ! A15 A(7,6,21) 127.1025 calculate D2E/DX2 analytically ! ! A16 A(8,6,10) 106.8899 calculate D2E/DX2 analytically ! ! A17 A(8,6,21) 114.2746 calculate D2E/DX2 analytically ! ! A18 A(10,6,21) 88.4844 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.9988 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 106.8102 calculate D2E/DX2 analytically ! ! A21 A(6,7,20) 127.113 calculate D2E/DX2 analytically ! ! A22 A(9,7,12) 106.8866 calculate D2E/DX2 analytically ! ! A23 A(9,7,20) 114.2812 calculate D2E/DX2 analytically ! ! A24 A(12,7,20) 88.4644 calculate D2E/DX2 analytically ! ! A25 A(5,8,6) 106.8837 calculate D2E/DX2 analytically ! ! A26 A(5,9,7) 106.8825 calculate D2E/DX2 analytically ! ! A27 A(1,10,6) 98.9772 calculate D2E/DX2 analytically ! ! A28 A(1,10,11) 119.2233 calculate D2E/DX2 analytically ! ! A29 A(1,10,17) 120.242 calculate D2E/DX2 analytically ! ! A30 A(6,10,11) 99.652 calculate D2E/DX2 analytically ! ! A31 A(6,10,17) 93.7374 calculate D2E/DX2 analytically ! ! A32 A(11,10,17) 115.5308 calculate D2E/DX2 analytically ! ! A33 A(3,12,7) 98.9646 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 119.2255 calculate D2E/DX2 analytically ! ! A35 A(3,12,14) 120.2489 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 99.652 calculate D2E/DX2 analytically ! ! A37 A(7,12,14) 93.7228 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 115.5337 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 107.6833 calculate D2E/DX2 analytically ! ! A40 A(12,14,16) 109.4982 calculate D2E/DX2 analytically ! ! A41 A(12,14,17) 112.7305 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.667 calculate D2E/DX2 analytically ! ! A43 A(15,14,17) 109.2786 calculate D2E/DX2 analytically ! ! A44 A(16,14,17) 111.6636 calculate D2E/DX2 analytically ! ! A45 A(14,16,22) 123.5243 calculate D2E/DX2 analytically ! ! A46 A(10,17,14) 112.7314 calculate D2E/DX2 analytically ! ! A47 A(10,17,18) 109.4987 calculate D2E/DX2 analytically ! ! A48 A(10,17,19) 107.6806 calculate D2E/DX2 analytically ! ! A49 A(14,17,18) 111.6631 calculate D2E/DX2 analytically ! ! A50 A(14,17,19) 109.2789 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 105.6685 calculate D2E/DX2 analytically ! ! A52 A(17,18,22) 123.5183 calculate D2E/DX2 analytically ! ! A53 A(5,22,16) 104.4776 calculate D2E/DX2 analytically ! ! A54 A(5,22,18) 104.4816 calculate D2E/DX2 analytically ! ! A55 A(16,22,18) 60.4374 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 166.164 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -166.1562 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,12) 0.008 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,6) -100.8337 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) 5.5979 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,17) 159.4664 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,6) 65.2498 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,11) 171.6815 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,17) -34.45 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,7) -65.2461 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -171.6706 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 34.4306 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,7) 100.8459 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) -5.5787 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -159.4775 calculate D2E/DX2 analytically ! ! D17 D(9,5,8,6) 9.0351 calculate D2E/DX2 analytically ! ! D18 D(22,5,8,6) -110.461 calculate D2E/DX2 analytically ! ! D19 D(23,5,8,6) 128.3541 calculate D2E/DX2 analytically ! ! D20 D(8,5,9,7) -9.0299 calculate D2E/DX2 analytically ! ! D21 D(22,5,9,7) 110.4676 calculate D2E/DX2 analytically ! ! D22 D(23,5,9,7) -128.3498 calculate D2E/DX2 analytically ! ! D23 D(8,5,22,16) 90.2992 calculate D2E/DX2 analytically ! ! D24 D(8,5,22,18) 27.6597 calculate D2E/DX2 analytically ! ! D25 D(9,5,22,16) -27.6607 calculate D2E/DX2 analytically ! ! D26 D(9,5,22,18) -90.3001 calculate D2E/DX2 analytically ! ! D27 D(23,5,22,16) -148.6791 calculate D2E/DX2 analytically ! ! D28 D(23,5,22,18) 148.6814 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,9) 0.0086 calculate D2E/DX2 analytically ! ! D30 D(8,6,7,12) 115.1558 calculate D2E/DX2 analytically ! ! D31 D(8,6,7,20) -143.6878 calculate D2E/DX2 analytically ! ! D32 D(10,6,7,9) -115.1467 calculate D2E/DX2 analytically ! ! D33 D(10,6,7,12) 0.0006 calculate D2E/DX2 analytically ! ! D34 D(10,6,7,20) 101.157 calculate D2E/DX2 analytically ! ! D35 D(21,6,7,9) 143.6632 calculate D2E/DX2 analytically ! ! D36 D(21,6,7,12) -101.1895 calculate D2E/DX2 analytically ! ! D37 D(21,6,7,20) -0.0332 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,5) -5.6485 calculate D2E/DX2 analytically ! ! D39 D(10,6,8,5) 109.4644 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,5) -154.4157 calculate D2E/DX2 analytically ! ! D41 D(7,6,10,1) -56.524 calculate D2E/DX2 analytically ! ! D42 D(7,6,10,11) -178.4101 calculate D2E/DX2 analytically ! ! D43 D(7,6,10,17) 64.8959 calculate D2E/DX2 analytically ! ! D44 D(8,6,10,1) -173.0838 calculate D2E/DX2 analytically ! ! D45 D(8,6,10,11) 65.03 calculate D2E/DX2 analytically ! ! D46 D(8,6,10,17) -51.664 calculate D2E/DX2 analytically ! ! D47 D(21,6,10,1) 71.9705 calculate D2E/DX2 analytically ! ! D48 D(21,6,10,11) -49.9157 calculate D2E/DX2 analytically ! ! D49 D(21,6,10,17) -166.6097 calculate D2E/DX2 analytically ! ! D50 D(6,7,9,5) 5.6348 calculate D2E/DX2 analytically ! ! D51 D(12,7,9,5) -109.4631 calculate D2E/DX2 analytically ! ! D52 D(20,7,9,5) 154.4393 calculate D2E/DX2 analytically ! ! D53 D(6,7,12,3) 56.5212 calculate D2E/DX2 analytically ! ! D54 D(6,7,12,13) 178.406 calculate D2E/DX2 analytically ! ! D55 D(6,7,12,14) -64.9003 calculate D2E/DX2 analytically ! ! D56 D(9,7,12,3) 173.08 calculate D2E/DX2 analytically ! ! D57 D(9,7,12,13) -65.0352 calculate D2E/DX2 analytically ! ! D58 D(9,7,12,14) 51.6586 calculate D2E/DX2 analytically ! ! D59 D(20,7,12,3) -71.9741 calculate D2E/DX2 analytically ! ! D60 D(20,7,12,13) 49.9107 calculate D2E/DX2 analytically ! ! D61 D(20,7,12,14) 166.6044 calculate D2E/DX2 analytically ! ! D62 D(1,10,17,14) 32.6372 calculate D2E/DX2 analytically ! ! D63 D(1,10,17,18) 157.5923 calculate D2E/DX2 analytically ! ! D64 D(1,10,17,19) -87.9778 calculate D2E/DX2 analytically ! ! D65 D(6,10,17,14) -70.0184 calculate D2E/DX2 analytically ! ! D66 D(6,10,17,18) 54.9367 calculate D2E/DX2 analytically ! ! D67 D(6,10,17,19) 169.3666 calculate D2E/DX2 analytically ! ! D68 D(11,10,17,14) -172.5749 calculate D2E/DX2 analytically ! ! D69 D(11,10,17,18) -47.6198 calculate D2E/DX2 analytically ! ! D70 D(11,10,17,19) 66.8101 calculate D2E/DX2 analytically ! ! D71 D(3,12,14,15) 88.0078 calculate D2E/DX2 analytically ! ! D72 D(3,12,14,16) -157.5629 calculate D2E/DX2 analytically ! ! D73 D(3,12,14,17) -32.6081 calculate D2E/DX2 analytically ! ! D74 D(7,12,14,15) -169.3589 calculate D2E/DX2 analytically ! ! D75 D(7,12,14,16) -54.9295 calculate D2E/DX2 analytically ! ! D76 D(7,12,14,17) 70.0252 calculate D2E/DX2 analytically ! ! D77 D(13,12,14,15) -66.8091 calculate D2E/DX2 analytically ! ! D78 D(13,12,14,16) 47.6202 calculate D2E/DX2 analytically ! ! D79 D(13,12,14,17) 172.5749 calculate D2E/DX2 analytically ! ! D80 D(12,14,16,22) 101.4654 calculate D2E/DX2 analytically ! ! D81 D(15,14,16,22) -142.8144 calculate D2E/DX2 analytically ! ! D82 D(17,14,16,22) -24.105 calculate D2E/DX2 analytically ! ! D83 D(12,14,17,10) -0.016 calculate D2E/DX2 analytically ! ! D84 D(12,14,17,18) -123.7822 calculate D2E/DX2 analytically ! ! D85 D(12,14,17,19) 119.6796 calculate D2E/DX2 analytically ! ! D86 D(15,14,17,10) -119.7142 calculate D2E/DX2 analytically ! ! D87 D(15,14,17,18) 116.5196 calculate D2E/DX2 analytically ! ! D88 D(15,14,17,19) -0.0186 calculate D2E/DX2 analytically ! ! D89 D(16,14,17,10) 123.7494 calculate D2E/DX2 analytically ! ! D90 D(16,14,17,18) -0.0169 calculate D2E/DX2 analytically ! ! D91 D(16,14,17,19) -116.5551 calculate D2E/DX2 analytically ! ! D92 D(14,16,22,5) -72.5897 calculate D2E/DX2 analytically ! ! D93 D(14,16,22,18) 26.0644 calculate D2E/DX2 analytically ! ! D94 D(10,17,18,22) -101.4418 calculate D2E/DX2 analytically ! ! D95 D(14,17,18,22) 24.1298 calculate D2E/DX2 analytically ! ! D96 D(19,17,18,22) 142.8402 calculate D2E/DX2 analytically ! ! D97 D(17,18,22,5) 72.5721 calculate D2E/DX2 analytically ! ! D98 D(17,18,22,16) -26.0752 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 -2.118337 0.703450 -0.657705 2 1 0 -2.683787 1.243555 -1.414636 3 6 0 -2.118356 -0.704305 -0.656922 4 1 0 -2.683828 -1.245227 -1.413258 5 6 0 2.431773 0.000348 0.335027 6 6 0 0.739749 0.694160 -0.998322 7 6 0 0.739968 -0.695057 -0.997685 8 8 0 1.823025 1.147995 -0.249424 9 8 0 1.823186 -1.147994 -0.248271 10 6 0 -1.176021 1.364474 0.115506 11 1 0 -1.073729 2.444600 0.020960 12 6 0 -1.176230 -1.364575 0.117103 13 1 0 -1.073868 -2.444784 0.023616 14 6 0 -0.729744 -0.778412 1.440958 15 1 0 -1.419307 -1.140850 2.216013 16 1 0 0.253143 -1.182640 1.706938 17 6 0 -0.729833 0.779746 1.440125 18 1 0 0.252928 1.184359 1.705963 19 1 0 -1.419684 1.142938 2.214564 20 1 0 0.460033 -1.345482 -1.809523 21 1 0 0.460037 1.343604 -1.811041 22 1 0 2.264803 0.000862 1.420924 23 1 0 3.508421 0.000301 0.119536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088297 0.000000 3 C 1.407756 2.165180 0.000000 4 H 2.165175 2.488783 1.088301 0.000000 5 C 4.709923 5.547597 4.710008 5.547732 0.000000 6 C 2.878326 3.492241 3.200160 3.956548 2.263214 7 C 3.200206 3.956534 2.878579 3.492529 2.263165 8 O 3.987312 4.655986 4.373964 5.233904 1.424518 9 O 4.373910 5.233805 3.987431 4.656159 1.424537 10 C 1.386639 2.151584 2.400935 3.379518 3.863316 11 H 2.140886 2.468953 3.386203 4.273665 4.285038 12 C 2.400963 3.379541 1.386605 2.151534 3.863702 13 H 3.386221 4.273670 2.140877 2.468909 4.285460 14 C 2.920358 4.007624 2.516910 3.490402 3.438712 15 H 3.485447 4.523926 2.988812 3.844673 4.435229 16 H 3.843539 4.925059 3.382403 4.285480 2.833378 17 C 2.516875 3.490375 2.920276 4.007544 3.438671 18 H 3.382469 4.285550 3.843600 4.925135 2.833499 19 H 2.988510 3.844369 3.485094 4.523547 4.435301 20 H 3.488954 4.091778 2.896150 3.170321 3.209068 21 H 2.896204 3.170296 3.489131 4.091963 3.209000 22 H 4.901658 5.837228 4.901713 5.837317 1.098659 23 H 5.723542 6.499446 5.723633 6.499595 1.098001 6 7 8 9 10 6 C 0.000000 7 C 1.389217 0.000000 8 O 1.392947 2.264895 0.000000 9 O 2.264938 1.392887 2.295990 0.000000 10 C 2.315191 3.025207 3.028914 3.929386 0.000000 11 H 2.718764 3.766241 3.185197 4.622913 1.089070 12 C 3.025482 2.315776 3.929744 3.029340 2.729050 13 H 3.766502 2.719301 4.623268 3.185672 3.811736 14 C 3.205926 2.848504 3.617329 3.083429 2.558895 15 H 4.284942 3.897313 4.672249 4.072653 3.278409 16 H 3.328302 2.791007 3.423996 2.507803 3.326102 17 C 2.848336 3.205975 3.083386 3.617287 1.515126 18 H 2.791137 3.328531 2.508001 3.424121 2.145668 19 H 3.897074 4.284958 4.072644 4.672272 2.124733 20 H 2.212788 1.077264 3.241773 2.081994 3.704899 21 H 1.077278 2.212701 2.081981 3.241679 2.527589 22 H 2.942652 2.942634 2.073921 2.073911 3.924644 23 H 3.065386 3.065296 2.072171 2.072168 4.879035 11 12 13 14 15 11 H 0.000000 12 C 3.811766 0.000000 13 H 4.889384 1.089068 0.000000 14 C 3.538718 1.515101 2.214515 0.000000 15 H 4.218190 2.124750 2.574136 1.098894 0.000000 16 H 4.214259 2.145643 2.487477 1.095542 1.748711 17 C 2.214505 2.558862 3.538708 1.558158 2.183132 18 H 2.487461 3.326264 4.214422 2.210959 2.909143 19 H 2.574083 3.278145 4.218008 2.183133 2.283789 20 H 4.479711 2.527767 2.630915 3.507530 4.447329 21 H 2.630752 3.705313 4.480035 4.061283 5.091326 22 H 4.367786 3.924930 4.368109 3.094347 3.938063 23 H 5.194267 4.879431 5.194710 4.507171 5.475394 16 17 18 19 20 16 H 0.000000 17 C 2.210970 0.000000 18 H 2.366999 1.095536 0.000000 19 H 2.909355 1.098890 1.748720 0.000000 20 H 3.526305 4.061107 4.336085 5.091056 0.000000 21 H 4.335999 3.507678 3.526694 4.447371 2.689086 22 H 2.351437 3.094329 2.351501 3.938229 3.937719 23 H 3.809991 4.507137 3.810116 5.475489 3.850334 21 22 23 21 H 0.000000 22 H 3.937732 0.000000 23 H 3.850225 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109484 -0.704157 -0.726684 2 1 0 2.649022 -1.244877 -1.501868 3 6 0 2.109645 0.703599 -0.726939 4 1 0 2.649314 1.243905 -1.502326 5 6 0 -2.404474 0.000161 0.418521 6 6 0 -0.758468 -0.694811 -0.970659 7 6 0 -0.758551 0.694406 -0.971038 8 8 0 -1.815891 -1.147980 -0.185295 9 8 0 -1.815824 1.148009 -0.185829 10 6 0 1.193745 -1.364512 0.078376 11 1 0 1.088232 -2.444696 -0.011869 12 6 0 1.194232 1.364538 0.077952 13 1 0 1.088861 2.444689 -0.012822 14 6 0 0.792629 0.779394 1.416553 15 1 0 1.507985 1.142327 2.167628 16 1 0 -0.180688 1.183922 1.715255 17 6 0 0.792562 -0.778764 1.416867 18 1 0 -0.180701 -1.183077 1.716017 19 1 0 1.508126 -1.141462 2.167850 20 1 0 -0.506120 1.344206 -1.792341 21 1 0 -0.506397 -1.344881 -1.791875 22 1 0 -2.200952 0.000426 1.498165 23 1 0 -3.487781 0.000165 0.239487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100554 1.0126946 0.9486282 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 650.5227872534 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: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\jsheny3_ex2_opt3_BY3LP.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=164758057. 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) = -500.488668965 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.98D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.10D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24269 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04152 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27978 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43437 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52228 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906364 0.367134 0.509961 -0.051753 -0.000126 -0.016930 2 H 0.367134 0.624213 -0.051746 -0.007408 0.000000 0.000631 3 C 0.509961 -0.051746 4.906184 0.367129 -0.000126 -0.022831 4 H -0.051753 -0.007408 0.367129 0.624220 0.000000 -0.000074 5 C -0.000126 0.000000 -0.000126 0.000000 4.669086 -0.058172 6 C -0.016930 0.000631 -0.022831 -0.000074 -0.058172 4.923744 7 C -0.022846 -0.000074 -0.016874 0.000632 -0.058168 0.490185 8 O 0.000581 -0.000014 0.000474 0.000001 0.255648 0.230612 9 O 0.000474 0.000001 0.000579 -0.000014 0.255620 -0.039161 10 C 0.553322 -0.052128 -0.043944 0.006076 0.000261 0.109735 11 H -0.042416 -0.007993 0.007379 -0.000145 -0.000038 -0.008912 12 C -0.043957 0.006076 0.553417 -0.052126 0.000261 -0.006322 13 H 0.007379 -0.000145 -0.042415 -0.007994 -0.000038 0.001099 14 C -0.031229 -0.000155 -0.023528 0.005698 -0.000445 -0.014414 15 H 0.001687 -0.000001 -0.005864 -0.000050 -0.000014 0.000341 16 H 0.001074 0.000017 0.003493 -0.000199 -0.000290 0.000554 17 C -0.023520 0.005698 -0.031230 -0.000156 -0.000444 -0.004135 18 H 0.003495 -0.000199 0.001073 0.000017 -0.000289 -0.010495 19 H -0.005869 -0.000050 0.001690 -0.000001 -0.000014 0.002065 20 H 0.002109 0.000020 -0.004214 0.000298 0.005649 -0.042182 21 H -0.004216 0.000298 0.002107 0.000020 0.005648 0.381024 22 H -0.000061 0.000000 -0.000061 0.000000 0.360631 0.004883 23 H 0.000006 0.000000 0.000006 0.000000 0.366199 0.003981 7 8 9 10 11 12 1 C -0.022846 0.000581 0.000474 0.553322 -0.042416 -0.043957 2 H -0.000074 -0.000014 0.000001 -0.052128 -0.007993 0.006076 3 C -0.016874 0.000474 0.000579 -0.043944 0.007379 0.553417 4 H 0.000632 0.000001 -0.000014 0.006076 -0.000145 -0.052126 5 C -0.058168 0.255648 0.255620 0.000261 -0.000038 0.000261 6 C 0.490185 0.230612 -0.039161 0.109735 -0.008912 -0.006322 7 C 4.923680 -0.039160 0.230644 -0.006326 0.001101 0.109668 8 O -0.039160 8.190625 -0.042473 -0.010804 0.000524 -0.000388 9 O 0.230644 -0.042473 8.190570 -0.000389 -0.000011 -0.010798 10 C -0.006326 -0.010804 -0.000389 4.999332 0.361914 -0.022705 11 H 0.001101 0.000524 -0.000011 0.361914 0.613631 0.000137 12 C 0.109668 -0.000388 -0.010798 -0.022705 0.000137 4.999253 13 H -0.008902 -0.000011 0.000524 0.000137 -0.000004 0.361916 14 C -0.004112 0.000319 -0.004494 -0.033025 0.005215 0.374492 15 H 0.002064 -0.000028 0.000029 0.002386 -0.000112 -0.039441 16 H -0.010507 0.000123 0.013076 0.001387 -0.000156 -0.033807 17 C -0.014425 -0.004490 0.000321 0.374474 -0.051196 -0.033029 18 H 0.000554 0.013067 0.000123 -0.033808 -0.000666 0.001390 19 H 0.000341 0.000029 -0.000028 -0.039439 -0.000656 0.002382 20 H 0.381022 0.002500 -0.036732 0.001041 -0.000034 -0.018627 21 H -0.042180 -0.036735 0.002500 -0.018655 -0.000381 0.001042 22 H 0.004886 -0.050902 -0.050901 0.000713 0.000009 0.000713 23 H 0.003979 -0.035481 -0.035478 -0.000074 0.000000 -0.000074 13 14 15 16 17 18 1 C 0.007379 -0.031229 0.001687 0.001074 -0.023520 0.003495 2 H -0.000145 -0.000155 -0.000001 0.000017 0.005698 -0.000199 3 C -0.042415 -0.023528 -0.005864 0.003493 -0.031230 0.001073 4 H -0.007994 0.005698 -0.000050 -0.000199 -0.000156 0.000017 5 C -0.000038 -0.000445 -0.000014 -0.000290 -0.000444 -0.000289 6 C 0.001099 -0.014414 0.000341 0.000554 -0.004135 -0.010495 7 C -0.008902 -0.004112 0.002064 -0.010507 -0.014425 0.000554 8 O -0.000011 0.000319 -0.000028 0.000123 -0.004490 0.013067 9 O 0.000524 -0.004494 0.000029 0.013076 0.000321 0.000123 10 C 0.000137 -0.033025 0.002386 0.001387 0.374474 -0.033808 11 H -0.000004 0.005215 -0.000112 -0.000156 -0.051196 -0.000666 12 C 0.361916 0.374492 -0.039441 -0.033807 -0.033029 0.001390 13 H 0.613630 -0.051199 -0.000656 -0.000666 0.005215 -0.000156 14 C -0.051199 5.060542 0.375830 0.352747 0.333676 -0.027675 15 H -0.000656 0.375830 0.602111 -0.042576 -0.034065 0.004405 16 H -0.000666 0.352747 -0.042576 0.605949 -0.027672 -0.012410 17 C 0.005215 0.333676 -0.034065 -0.027672 5.060552 0.352755 18 H -0.000156 -0.027675 0.004405 -0.012410 0.352755 0.605936 19 H -0.000112 -0.034061 -0.012450 0.004406 0.375825 -0.042570 20 H -0.000379 0.000460 -0.000059 0.000522 0.000286 -0.000050 21 H -0.000034 0.000286 0.000003 -0.000050 0.000463 0.000522 22 H 0.000009 0.000523 0.000088 -0.001800 0.000521 -0.001797 23 H 0.000000 0.000065 -0.000002 0.000259 0.000065 0.000258 19 20 21 22 23 1 C -0.005869 0.002109 -0.004216 -0.000061 0.000006 2 H -0.000050 0.000020 0.000298 0.000000 0.000000 3 C 0.001690 -0.004214 0.002107 -0.000061 0.000006 4 H -0.000001 0.000298 0.000020 0.000000 0.000000 5 C -0.000014 0.005649 0.005648 0.360631 0.366199 6 C 0.002065 -0.042182 0.381024 0.004883 0.003981 7 C 0.000341 0.381022 -0.042180 0.004886 0.003979 8 O 0.000029 0.002500 -0.036735 -0.050902 -0.035481 9 O -0.000028 -0.036732 0.002500 -0.050901 -0.035478 10 C -0.039439 0.001041 -0.018655 0.000713 -0.000074 11 H -0.000656 -0.000034 -0.000381 0.000009 0.000000 12 C 0.002382 -0.018627 0.001042 0.000713 -0.000074 13 H -0.000112 -0.000379 -0.000034 0.000009 0.000000 14 C -0.034061 0.000460 0.000286 0.000523 0.000065 15 H -0.012450 -0.000059 0.000003 0.000088 -0.000002 16 H 0.004406 0.000522 -0.000050 -0.001800 0.000259 17 C 0.375825 0.000286 0.000463 0.000521 0.000065 18 H -0.042570 -0.000050 0.000522 -0.001797 0.000258 19 H 0.602103 0.000003 -0.000059 0.000088 -0.000002 20 H 0.000003 0.540703 -0.000192 -0.000393 0.000082 21 H -0.000059 -0.000192 0.540745 -0.000394 0.000082 22 H 0.000088 -0.000393 -0.000394 0.665391 -0.072749 23 H -0.000002 0.000082 0.000082 -0.072749 0.618345 Mulliken charges: 1 1 C -0.110663 2 H 0.115825 3 C -0.110659 4 H 0.115827 5 C 0.199163 6 C 0.074776 7 C 0.074818 8 O -0.474017 9 O -0.473982 10 C -0.149483 11 H 0.122810 12 C -0.149473 13 H 0.122803 14 C -0.285519 15 H 0.146375 16 H 0.146527 17 C -0.285489 18 H 0.146520 19 H 0.146378 20 H 0.168168 21 H 0.168156 22 H 0.140605 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005162 3 C 0.005168 5 C 0.490300 6 C 0.242932 7 C 0.242987 8 O -0.474017 9 O -0.473982 10 C -0.026673 12 C -0.026670 14 C 0.007384 17 C 0.007410 APT charges: 1 1 C -0.099335 2 H 0.001918 3 C -0.099048 4 H 0.001905 5 C 0.788447 6 C 0.345693 7 C 0.345866 8 O -0.678395 9 O -0.678565 10 C 0.123613 11 H -0.027094 12 C 0.123428 13 H -0.027099 14 C 0.068949 15 H -0.041903 16 H -0.021298 17 C 0.068953 18 H -0.021303 19 H -0.041898 20 H 0.008139 21 H 0.008106 22 H -0.070682 23 H -0.078397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097416 3 C -0.097142 5 C 0.639368 6 C 0.353799 7 C 0.354005 8 O -0.678395 9 O -0.678565 10 C 0.096519 12 C 0.096329 14 C 0.005747 17 C 0.005752 Electronic spatial extent (au): = 1462.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0585 YY= -66.2586 ZZ= -61.0978 XY= -0.0007 XZ= -2.5913 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0007 XZ= -2.5913 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3446 YYY= -0.0023 ZZZ= -4.5866 XYY= 4.5873 XXY= 0.0036 XXZ= 2.3253 XZZ= -4.2953 YZZ= 0.0013 YYZ= -4.6289 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4008 YYYY= -454.0308 ZZZZ= -400.8069 XXXY= -0.0083 XXXZ= -25.2336 YYYX= 0.0008 YYYZ= 0.0009 ZZZX= 1.4103 ZZZY= -0.0053 XXYY= -270.3241 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0053 YYXZ= -2.4751 ZZXY= 0.0014 N-N= 6.505227872534D+02 E-N=-2.466014151114D+03 KE= 4.958562912384D+02 Exact polarizability: 121.195 -0.003 96.577 -6.400 0.001 86.091 Approx polarizability: 204.024 -0.015 180.115 -8.212 -0.003 127.238 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 --- -528.9599 -6.1569 0.0006 0.0008 0.0009 2.3672 Low frequencies --- 12.7570 98.5124 123.2330 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5933008 5.1139801 9.0121297 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 -- -528.9599 98.5067 123.2287 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0866 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 1 0.16 -0.01 0.14 0.14 0.17 -0.03 0.03 0.00 -0.01 3 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 0.02 0.00 -0.02 4 1 0.16 0.01 0.14 -0.14 0.17 0.03 0.03 0.00 -0.01 5 6 0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 -0.15 6 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 0.02 7 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 0.02 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 0.09 -0.01 0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 0.09 0.01 0.13 10 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 0.01 0.00 -0.03 11 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 0.02 0.00 -0.03 12 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 0.01 0.00 -0.03 13 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 0.02 0.00 -0.03 14 6 0.00 0.00 0.02 -0.07 -0.15 0.02 -0.03 0.00 -0.04 15 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 -0.06 0.01 -0.02 16 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 -0.04 -0.01 -0.08 17 6 0.00 0.00 0.02 0.07 -0.15 -0.02 -0.03 0.00 -0.04 18 1 0.03 0.01 0.14 0.09 -0.24 -0.08 -0.04 0.01 -0.08 19 1 0.11 -0.02 -0.11 0.07 -0.10 0.02 -0.05 -0.01 -0.02 20 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 -0.04 0.00 0.01 21 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 -0.04 0.00 0.01 22 1 0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 -0.06 23 1 0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 -0.63 4 5 6 A A A Frequencies -- 135.1209 172.9556 199.8729 Red. masses -- 4.5111 4.0384 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4465 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 0.05 0.00 0.06 0.02 0.03 0.02 2 1 -0.16 0.05 -0.15 0.15 0.00 0.13 0.06 0.02 0.06 3 6 0.08 0.02 0.08 0.05 0.00 0.06 -0.02 0.03 -0.02 4 1 0.16 0.05 0.15 0.15 0.00 0.13 -0.06 0.02 -0.06 5 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 6 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 0.01 -0.02 0.00 7 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 -0.01 -0.02 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 0.04 -0.01 0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 -0.04 -0.01 -0.05 10 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 0.02 -0.01 11 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 0.03 0.01 -0.02 12 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 0.02 0.01 13 1 0.28 0.08 0.22 -0.04 0.00 -0.07 -0.03 0.01 0.02 14 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 0.16 -0.01 0.05 15 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 0.42 -0.21 -0.10 16 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 0.31 0.16 0.31 17 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 -0.16 -0.01 -0.05 18 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 -0.31 0.16 -0.31 19 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 -0.42 -0.21 0.10 20 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 -0.03 -0.01 21 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 -0.03 0.01 22 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 0.05 0.00 23 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.3131 278.3906 369.6458 Red. masses -- 6.9597 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6288 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 1 0.02 -0.14 0.05 0.46 0.00 0.23 0.15 0.02 0.18 3 6 -0.02 -0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 1 -0.02 -0.14 -0.05 0.46 0.00 0.23 0.15 -0.02 0.18 5 6 0.00 -0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 6 6 0.12 0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 7 6 -0.12 0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 8 0.31 0.06 0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 9 8 -0.31 0.06 -0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 10 6 0.06 -0.10 0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 11 1 0.00 -0.09 0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 6 -0.06 -0.10 -0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 13 1 0.00 -0.09 -0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 14 6 -0.04 -0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 15 1 -0.05 -0.01 -0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 16 1 -0.05 -0.10 -0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 17 6 0.04 -0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 18 1 0.05 -0.10 0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 19 1 0.05 -0.01 0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 20 1 -0.22 0.31 0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.22 0.31 -0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 22 1 0.00 0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 -0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8309 539.4910 592.9276 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0388 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 -0.03 -0.06 -0.16 2 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 3 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.07 0.16 4 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 7 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 8 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 9 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 10 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.11 -0.03 -0.01 11 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 12 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.04 0.01 13 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 14 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.05 15 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 16 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 17 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 18 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 19 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 20 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 21 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.23 -0.04 0.23 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 23 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6489 707.4195 745.6967 Red. masses -- 5.4320 1.2354 5.6450 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6186 1.8737 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 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 -0.27 0.07 -0.22 3 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 4 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 5 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 6 6 -0.05 -0.02 -0.08 0.01 -0.02 -0.03 0.09 0.02 -0.09 7 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 8 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 11 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 13 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 14 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 15 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 16 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 17 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 18 1 -0.09 -0.04 -0.03 0.00 0.02 0.02 -0.03 0.04 -0.07 19 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 20 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 21 1 -0.21 0.00 -0.15 -0.26 0.06 -0.19 -0.14 -0.22 0.04 22 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 23 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.9364 811.9941 834.9600 Red. masses -- 1.2026 1.8130 1.4820 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7146 0.0035 19.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 2 1 -0.22 0.09 -0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 3 6 0.03 0.00 0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 4 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 5 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 6 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 7 6 0.01 0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 9 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 10 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 11 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 6 0.02 0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 13 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 14 6 0.03 0.03 0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 15 1 -0.15 0.12 0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 16 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 0.01 0.05 17 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 18 1 -0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 0.02 -0.05 19 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 -0.07 0.01 0.15 20 1 -0.37 -0.21 -0.32 0.18 0.05 0.21 0.36 0.21 0.42 21 1 -0.36 0.21 -0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 22 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1824 855.6423 875.7958 Red. masses -- 2.2423 1.4325 3.2582 Frc consts -- 0.9326 0.6179 1.4724 IR Inten -- 0.0202 0.2021 20.3061 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 1 0.03 0.02 -0.09 0.26 0.01 0.15 0.13 0.01 0.10 3 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 4 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 5 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 6 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 7 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 11 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 12 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 13 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 14 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 15 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 16 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 17 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 18 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 19 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 20 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 21 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8138 948.4782 961.8781 Red. masses -- 2.2220 3.1704 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6384 48.5512 1.5851 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 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 3 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 4 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.09 -0.19 5 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 6 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 7 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 8 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 9 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 10 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 11 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 13 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 14 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 15 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 16 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 17 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 18 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 19 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 -0.15 -0.02 20 1 0.01 0.11 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4819 1006.9260 1012.1113 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8703 19.5911 7.3856 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 1 -0.51 0.13 -0.32 0.09 -0.01 0.04 0.15 -0.02 0.27 3 6 -0.03 0.04 -0.12 0.00 0.00 -0.03 0.08 0.06 -0.05 4 1 0.52 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 5 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 6 6 0.01 0.02 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 9 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 10 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 11 1 0.13 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 12 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 13 1 -0.14 -0.12 0.00 -0.23 -0.01 -0.03 0.48 0.00 0.33 14 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 15 1 -0.06 0.07 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 16 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 17 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 18 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 19 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 20 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 21 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2492 1053.6151 1071.0826 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1589 5.9490 97.2749 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 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 3 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 4 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 5 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 6 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 7 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 8 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 9 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 10 6 0.05 0.13 0.02 0.07 0.04 0.05 0.03 0.00 0.04 11 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 12 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 13 1 0.15 -0.17 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 14 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 15 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 16 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 17 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 18 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 19 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 20 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 21 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 22 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 23 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2427 1111.4628 1158.0964 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6334 0.6262 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 3 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 5 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 6 6 -0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 7 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 8 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 9 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 10 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 11 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 12 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 13 1 0.04 0.03 0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 14 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 15 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 16 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 17 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 18 1 0.01 -0.05 0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 19 1 0.05 0.01 -0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 20 1 0.58 0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 21 1 -0.59 0.12 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 22 1 0.00 -0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5125 1184.7505 1206.1420 Red. masses -- 1.1413 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 47.0459 0.1232 208.1218 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 1 0.18 0.39 -0.16 -0.15 -0.34 0.14 -0.10 -0.23 0.09 3 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 4 1 0.16 -0.36 -0.15 0.17 -0.38 -0.15 -0.10 0.23 0.09 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 6 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 7 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 10 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 11 1 -0.20 -0.02 0.39 0.28 0.05 -0.44 0.10 0.00 -0.18 12 6 -0.02 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 13 1 -0.17 0.02 0.34 -0.30 0.05 0.48 0.10 0.00 -0.18 14 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 15 1 -0.02 -0.03 0.05 0.00 0.10 -0.04 -0.07 -0.27 0.20 16 1 0.06 0.28 -0.19 0.02 0.07 -0.05 0.02 0.01 -0.02 17 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 18 1 0.06 -0.29 -0.19 -0.01 0.04 0.03 0.02 -0.01 -0.02 19 1 -0.02 0.02 0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 20 1 0.00 0.03 0.05 0.00 0.01 0.01 -0.31 0.31 0.18 21 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 22 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.03 23 1 -0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1207.9808 1236.3023 1298.8934 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1254 3.1931 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 1 0.00 0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 1 0.00 0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 5 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 7 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 8 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 11 1 -0.01 0.00 0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 12 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 13 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 15 1 0.00 -0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 16 1 0.00 0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 17 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 18 1 0.00 0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 19 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 0.04 -0.51 -0.21 20 1 -0.02 0.03 0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 21 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 22 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 23 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2529 1318.6891 1371.3460 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0283 0.8600 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 1 -0.01 -0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 3 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 4 1 0.01 -0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.06 -0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 7 6 -0.06 0.06 0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 8 8 0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 11 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 12 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 13 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 14 6 0.00 0.00 -0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 15 1 -0.01 -0.05 0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.19 16 1 0.01 0.04 -0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 17 6 0.00 0.00 0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 18 1 -0.01 0.04 0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 19 1 0.01 -0.05 -0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 20 1 0.38 -0.46 -0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 21 1 -0.38 -0.46 0.23 0.16 0.08 -0.04 0.00 0.00 0.00 22 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4337 1453.8152 1464.4743 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0213 4.2184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 2 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 0.01 -0.01 3 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 4 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 0.01 0.01 5 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.12 0.00 6 6 0.00 0.00 0.00 0.07 0.21 -0.01 0.04 0.03 -0.03 7 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 8 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.03 9 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 10 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 11 1 0.21 0.05 -0.30 -0.04 0.03 0.27 0.01 0.00 0.00 12 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 13 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 14 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 -0.01 0.00 15 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 16 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 17 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 18 1 -0.01 0.24 0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 19 1 -0.07 0.16 0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 20 1 0.01 0.00 0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 21 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 -0.10 -0.14 0.05 22 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.7938 1521.1305 1540.2696 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0704 1.3316 6.2180 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 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 3 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 4 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 5 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 6 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 11 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 12 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 13 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 14 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 15 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 16 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 17 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 18 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 19 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 22 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5598 1583.0284 1601.6577 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0921 7.1366 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.15 0.12 -0.16 2 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 3 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 4 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 5 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 6 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 11 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 13 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 14 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 15 1 0.28 -0.09 -0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 16 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 17 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 18 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 19 1 0.28 0.09 -0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 20 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 22 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3645 3020.9975 3036.2977 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5677 106.8330 72.4641 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 15 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 16 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 17 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 18 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 19 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 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 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2276 3069.1610 3087.4356 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3249 7.6703 35.9467 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 15 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 16 1 -0.06 0.02 0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 17 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 18 1 -0.06 -0.02 0.02 -0.62 -0.24 0.18 0.60 0.24 -0.18 19 1 0.00 0.00 0.00 -0.06 0.04 -0.08 0.12 -0.07 0.14 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 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4976 3159.2625 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9098 5.8046 49.5666 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 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 3 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 4 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 13 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 16 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 19 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8104 3290.8761 3307.6175 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0868 1.5908 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 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.02 0.04 0.05 7 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.18 0.43 -0.53 0.18 0.44 -0.53 21 1 0.00 0.00 0.00 -0.18 0.43 0.53 0.17 -0.43 -0.52 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863281782.117981902.47482 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00006 Z 0.01598 -0.00006 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 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.3 (Joules/Mol) 121.69726 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.30 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.15 1666.24 1704.25 1704.59 1735.37 1738.01 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.56 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.42 4415.83 4442.13 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431498D-73 -73.365021 -168.929203 Total V=0 0.691163D+16 15.839581 36.471982 Vib (Bot) 0.913569D-87 -87.039259 -200.415300 Vib (Bot) 1 0.208399D+01 0.318895 0.734282 Vib (Bot) 2 0.165710D+01 0.219350 0.505072 Vib (Bot) 3 0.150679D+01 0.178053 0.409981 Vib (Bot) 4 0.116406D+01 0.065974 0.151911 Vib (Bot) 5 0.997659D+00 -0.001018 -0.002344 Vib (Bot) 6 0.800991D+00 -0.096372 -0.221906 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492642D+00 -0.307468 -0.707972 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293816D+00 -0.531924 -1.224801 Vib (Bot) 11 0.253665D+00 -0.595740 -1.371742 Vib (Bot) 12 0.251805D+00 -0.598935 -1.379099 Vib (V=0) 0.146333D+03 2.165343 4.985886 Vib (V=0) 1 0.264313D+01 0.422118 0.971963 Vib (V=0) 2 0.223089D+01 0.348479 0.802403 Vib (V=0) 3 0.208758D+01 0.319643 0.736006 Vib (V=0) 4 0.176690D+01 0.247211 0.569225 Vib (V=0) 5 0.161594D+01 0.208425 0.479917 Vib (V=0) 6 0.144424D+01 0.159639 0.367582 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025578 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004914 -0.000010903 -0.000002050 2 1 0.000000421 -0.000000641 -0.000001322 3 6 -0.000009104 0.000012914 -0.000005472 4 1 -0.000000123 0.000001147 -0.000000691 5 6 -0.000045689 0.000001218 -0.000039859 6 6 0.000009215 0.000030299 0.000010530 7 6 -0.000015845 -0.000032097 0.000019545 8 8 0.000012396 -0.000052457 0.000018717 9 8 0.000017260 0.000052918 0.000016166 10 6 0.000004280 -0.000011229 -0.000000074 11 1 -0.000000387 -0.000000017 -0.000005184 12 6 0.000021645 0.000006943 -0.000004621 13 1 -0.000005080 -0.000000786 -0.000002398 14 6 -0.000007164 -0.000005419 0.000014709 15 1 0.000003664 0.000001523 0.000000863 16 1 0.000008113 -0.000005158 -0.000009850 17 6 -0.000006785 0.000006497 0.000009398 18 1 0.000010769 0.000005476 -0.000008734 19 1 0.000003373 -0.000001162 0.000001519 20 1 0.000005833 -0.000001938 -0.000004378 21 1 -0.000000182 0.000001924 0.000000769 22 1 -0.000010439 0.000000090 -0.000004218 23 1 -0.000001084 0.000000860 -0.000003365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052918 RMS 0.000014921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045403 RMS 0.000006223 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18374 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R12 R15 D35 D31 D40 1 -0.56553 -0.56524 -0.16959 0.16957 0.14498 D52 D36 D34 R10 D10 1 -0.14493 -0.11839 0.11837 0.11437 -0.11054 Angle between quadratic step and forces= 81.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028708 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62037 0.00000 0.00000 -0.00007 -0.00007 2.62029 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62030 0.00001 0.00000 -0.00001 -0.00001 2.62029 R6 2.69195 -0.00005 0.00000 -0.00015 -0.00015 2.69179 R7 2.69198 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R8 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R9 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R10 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R11 2.63229 -0.00002 0.00000 -0.00009 -0.00009 2.63220 R12 4.37508 -0.00001 0.00000 0.00080 0.00080 4.37588 R13 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R14 2.63218 -0.00001 0.00000 0.00003 0.00003 2.63220 R15 4.37618 -0.00001 0.00000 -0.00027 -0.00027 4.37591 R16 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R17 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R18 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R19 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R20 2.86313 0.00000 0.00000 0.00004 0.00004 2.86316 R21 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R22 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R23 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R24 4.44357 0.00000 0.00000 -0.00241 -0.00241 4.44116 R25 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 4.44369 -0.00001 0.00000 -0.00254 -0.00254 4.44115 A1 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A2 2.09941 0.00000 0.00000 -0.00002 -0.00002 2.09938 A3 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A4 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A5 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A6 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A7 1.87431 0.00001 0.00000 0.00000 0.00000 1.87432 A8 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A9 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A10 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A11 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A12 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A13 1.90227 -0.00001 0.00000 0.00000 0.00000 1.90228 A14 1.86444 0.00000 0.00000 -0.00014 -0.00014 1.86430 A15 2.21836 0.00000 0.00000 0.00017 0.00017 2.21853 A16 1.86558 0.00001 0.00000 -0.00001 -0.00001 1.86557 A17 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A18 1.54434 0.00000 0.00000 -0.00021 -0.00021 1.54414 A19 1.90239 -0.00001 0.00000 -0.00011 -0.00011 1.90228 A20 1.86419 0.00000 0.00000 0.00010 0.00010 1.86429 A21 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A22 1.86552 0.00001 0.00000 0.00005 0.00005 1.86557 A23 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A24 1.54399 0.00000 0.00000 0.00014 0.00014 1.54413 A25 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A26 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A27 1.72748 0.00000 0.00000 -0.00014 -0.00014 1.72734 A28 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A29 2.09862 0.00000 0.00000 0.00016 0.00016 2.09877 A30 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 1.63603 0.00000 0.00000 -0.00024 -0.00024 1.63579 A32 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A33 1.72726 0.00000 0.00000 0.00007 0.00007 1.72733 A34 2.08088 0.00000 0.00000 -0.00006 -0.00006 2.08081 A35 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A36 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A37 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A38 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A39 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A40 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A41 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A42 1.84424 0.00000 0.00000 0.00004 0.00004 1.84427 A43 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A44 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A45 2.15591 -0.00001 0.00000 -0.00023 -0.00023 2.15568 A46 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A47 1.91111 -0.00001 0.00000 -0.00012 -0.00012 1.91100 A48 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A49 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A50 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A51 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A52 2.15580 -0.00001 0.00000 -0.00012 -0.00012 2.15568 A53 1.82348 0.00000 0.00000 0.00050 0.00050 1.82398 A54 1.82355 0.00000 0.00000 0.00044 0.00044 1.82399 A55 1.05483 0.00001 0.00000 0.00070 0.00070 1.05553 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90011 0.00000 0.00000 -0.00008 -0.00008 2.90002 D3 -2.89997 0.00000 0.00000 -0.00005 -0.00005 -2.90002 D4 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D5 -1.75988 0.00000 0.00000 -0.00004 -0.00004 -1.75992 D6 0.09770 0.00000 0.00000 -0.00016 -0.00016 0.09754 D7 2.78321 0.00000 0.00000 0.00028 0.00028 2.78350 D8 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D9 2.99641 0.00000 0.00000 -0.00011 -0.00011 2.99630 D10 -0.60127 0.00000 0.00000 0.00034 0.00034 -0.60093 D11 -1.13876 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D12 -2.99622 0.00000 0.00000 -0.00008 -0.00008 -2.99629 D13 0.60093 0.00000 0.00000 0.00000 0.00000 0.60092 D14 1.76009 0.00000 0.00000 -0.00016 -0.00016 1.75993 D15 -0.09737 0.00000 0.00000 -0.00017 -0.00017 -0.09753 D16 -2.78341 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D17 0.15769 0.00000 0.00000 0.00070 0.00070 0.15839 D18 -1.92791 0.00000 0.00000 0.00071 0.00071 -1.92720 D19 2.24020 0.00000 0.00000 0.00072 0.00072 2.24092 D20 -0.15760 0.00000 0.00000 -0.00079 -0.00079 -0.15839 D21 1.92802 0.00000 0.00000 -0.00082 -0.00082 1.92720 D22 -2.24013 0.00000 0.00000 -0.00079 -0.00079 -2.24092 D23 1.57602 0.00001 0.00000 0.00044 0.00044 1.57646 D24 0.48275 0.00000 0.00000 -0.00044 -0.00044 0.48232 D25 -0.48277 0.00000 0.00000 0.00045 0.00045 -0.48232 D26 -1.57603 -0.00001 0.00000 -0.00043 -0.00043 -1.57646 D27 -2.59494 0.00000 0.00000 0.00042 0.00042 -2.59452 D28 2.59498 0.00000 0.00000 -0.00046 -0.00046 2.59452 D29 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D30 2.00985 0.00000 0.00000 -0.00009 -0.00009 2.00976 D31 -2.50783 0.00001 0.00000 0.00018 0.00018 -2.50765 D32 -2.00969 -0.00001 0.00000 -0.00007 -0.00007 -2.00976 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 1.76552 0.00000 0.00000 0.00026 0.00026 1.76578 D35 2.50740 0.00000 0.00000 0.00025 0.00025 2.50764 D36 -1.76609 0.00000 0.00000 0.00030 0.00030 -1.76579 D37 -0.00058 0.00000 0.00000 0.00057 0.00057 -0.00001 D38 -0.09859 0.00000 0.00000 -0.00034 -0.00034 -0.09893 D39 1.91051 0.00000 0.00000 -0.00051 -0.00051 1.91001 D40 -2.69506 0.00000 0.00000 -0.00073 -0.00073 -2.69579 D41 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D42 -3.11384 0.00000 0.00000 0.00008 0.00008 -3.11376 D43 1.13265 0.00000 0.00000 0.00009 0.00009 1.13274 D44 -3.02088 0.00001 0.00000 0.00008 0.00008 -3.02080 D45 1.13499 0.00001 0.00000 0.00015 0.00015 1.13514 D46 -0.90171 0.00001 0.00000 0.00016 0.00016 -0.90155 D47 1.25612 0.00000 0.00000 0.00009 0.00009 1.25621 D48 -0.87119 0.00000 0.00000 0.00017 0.00017 -0.87103 D49 -2.90789 0.00000 0.00000 0.00017 0.00017 -2.90771 D50 0.09835 0.00000 0.00000 0.00058 0.00058 0.09892 D51 -1.91049 0.00000 0.00000 0.00049 0.00049 -1.91000 D52 2.69547 -0.00001 0.00000 0.00033 0.00033 2.69580 D53 0.98648 0.00000 0.00000 0.00003 0.00003 0.98652 D54 3.11377 0.00000 0.00000 -0.00002 -0.00002 3.11376 D55 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D56 3.02082 -0.00001 0.00000 -0.00002 -0.00002 3.02080 D57 -1.13508 -0.00001 0.00000 -0.00007 -0.00007 -1.13514 D58 0.90161 -0.00001 0.00000 -0.00007 -0.00007 0.90154 D59 -1.25618 0.00000 0.00000 -0.00003 -0.00003 -1.25622 D60 0.87111 0.00000 0.00000 -0.00008 -0.00008 0.87102 D61 2.90780 0.00000 0.00000 -0.00009 -0.00009 2.90771 D62 0.56963 0.00000 0.00000 -0.00041 -0.00041 0.56921 D63 2.75050 0.00000 0.00000 -0.00046 -0.00046 2.75004 D64 -1.53550 0.00000 0.00000 -0.00046 -0.00046 -1.53597 D65 -1.22205 0.00000 0.00000 -0.00014 -0.00014 -1.22219 D66 0.95883 0.00000 0.00000 -0.00019 -0.00019 0.95864 D67 2.95600 0.00000 0.00000 -0.00019 -0.00019 2.95582 D68 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D69 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83117 D70 1.16606 0.00000 0.00000 -0.00005 -0.00005 1.16600 D71 1.53603 0.00000 0.00000 -0.00005 -0.00005 1.53598 D72 -2.74999 0.00000 0.00000 -0.00004 -0.00004 -2.75003 D73 -0.56912 0.00000 0.00000 -0.00008 -0.00008 -0.56920 D74 -2.95587 0.00000 0.00000 0.00006 0.00006 -2.95581 D75 -0.95870 0.00000 0.00000 0.00006 0.00006 -0.95864 D76 1.22217 0.00000 0.00000 0.00002 0.00002 1.22219 D77 -1.16604 0.00000 0.00000 0.00004 0.00004 -1.16600 D78 0.83113 0.00000 0.00000 0.00005 0.00005 0.83118 D79 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D80 1.77091 0.00000 0.00000 0.00034 0.00034 1.77125 D81 -2.49258 0.00000 0.00000 0.00035 0.00035 -2.49223 D82 -0.42071 0.00000 0.00000 0.00040 0.00040 -0.42031 D83 -0.00028 0.00000 0.00000 0.00027 0.00027 -0.00001 D84 -2.16041 0.00001 0.00000 0.00041 0.00041 -2.16000 D85 2.08880 0.00000 0.00000 0.00037 0.00037 2.08917 D86 -2.08941 0.00000 0.00000 0.00022 0.00022 -2.08919 D87 2.03365 0.00000 0.00000 0.00035 0.00035 2.03400 D88 -0.00032 0.00000 0.00000 0.00032 0.00032 -0.00001 D89 2.15983 -0.00001 0.00000 0.00015 0.00015 2.15998 D90 -0.00029 0.00000 0.00000 0.00029 0.00029 -0.00001 D91 -2.03427 0.00000 0.00000 0.00025 0.00025 -2.03402 D92 -1.26693 0.00000 0.00000 -0.00085 -0.00085 -1.26778 D93 0.45491 0.00000 0.00000 -0.00048 -0.00048 0.45442 D94 -1.77049 0.00000 0.00000 -0.00074 -0.00074 -1.77123 D95 0.42114 0.00000 0.00000 -0.00082 -0.00082 0.42032 D96 2.49303 0.00000 0.00000 -0.00079 -0.00079 2.49224 D97 1.26662 0.00000 0.00000 0.00114 0.00114 1.26777 D98 -0.45510 0.00000 0.00000 0.00067 0.00067 -0.45443 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:58:32 2017.