Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6540. 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 12-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New f older (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity int egral=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=101,11=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.74898 1.1644 -0.24388 O 1.7492 -1.16415 -0.24363 C -2.08085 0.7718 -0.57393 H -3.05439 1.13725 -0.18195 H -2.01832 1.15811 -1.60805 C -2.08099 -0.77073 -0.57477 H -2.01827 -1.15596 -1.60928 H -3.05466 -1.13644 -0.18338 C 2.40414 0.00023 0.32789 H 3.44953 0.00027 -0.00514 H 2.23836 0.00037 1.41316 C 0.62245 -0.69977 -0.9557 H 0.29579 -1.41441 -1.68672 C 0.62239 0.69957 -0.95587 H 0.29468 1.41423 -1.68644 C -0.99071 -1.3568 0.29039 H -0.83676 -2.43023 0.18791 C -0.9904 1.35664 0.29166 H -0.83548 2.43 0.19027 C -0.60058 -0.70467 1.45233 H -0.13934 -1.25055 2.27006 C -0.60019 0.70325 1.45283 H -0.13814 1.24828 2.27068 Add virtual bond connecting atoms C16 and C12 Dist= 4.05D+00. Add virtual bond connecting atoms C18 and C14 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.4115 calculate D2E/DX2 analytically ! ! R3 R(2,9) 1.453 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.4115 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1113 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5425 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.5102 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3993 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.1417 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0733 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.1422 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.3884 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0892 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3883 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.086 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4079 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.086 calculate D2E/DX2 analytically ! ! A1 A(9,1,14) 107.1287 calculate D2E/DX2 analytically ! ! A2 A(9,2,12) 107.1334 calculate D2E/DX2 analytically ! ! A3 A(4,3,5) 105.3395 calculate D2E/DX2 analytically ! ! A4 A(4,3,6) 109.206 calculate D2E/DX2 analytically ! ! A5 A(4,3,18) 107.6409 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 110.4192 calculate D2E/DX2 analytically ! ! A7 A(5,3,18) 111.0971 calculate D2E/DX2 analytically ! ! A8 A(6,3,18) 112.8093 calculate D2E/DX2 analytically ! ! A9 A(3,6,7) 110.4205 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 109.2064 calculate D2E/DX2 analytically ! ! A11 A(3,6,16) 112.8109 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 105.3419 calculate D2E/DX2 analytically ! ! A13 A(7,6,16) 111.0903 calculate D2E/DX2 analytically ! ! A14 A(8,6,16) 107.6422 calculate D2E/DX2 analytically ! ! A15 A(1,9,2) 106.5 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 108.067 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 108.7105 calculate D2E/DX2 analytically ! ! A18 A(2,9,10) 108.0661 calculate D2E/DX2 analytically ! ! A19 A(2,9,11) 108.7149 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 116.3552 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 111.5629 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 109.214 calculate D2E/DX2 analytically ! ! A23 A(2,12,16) 101.9366 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 131.7427 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 87.8663 calculate D2E/DX2 analytically ! ! A26 A(14,12,16) 107.8682 calculate D2E/DX2 analytically ! ! A27 A(1,14,12) 109.2222 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 111.5798 calculate D2E/DX2 analytically ! ! A29 A(1,14,18) 101.8964 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 131.7579 calculate D2E/DX2 analytically ! ! A31 A(12,14,18) 107.8592 calculate D2E/DX2 analytically ! ! A32 A(15,14,18) 87.8387 calculate D2E/DX2 analytically ! ! A33 A(6,16,12) 95.2452 calculate D2E/DX2 analytically ! ! A34 A(6,16,17) 115.5038 calculate D2E/DX2 analytically ! ! A35 A(6,16,20) 120.0024 calculate D2E/DX2 analytically ! ! A36 A(12,16,17) 98.1138 calculate D2E/DX2 analytically ! ! A37 A(12,16,20) 97.5381 calculate D2E/DX2 analytically ! ! A38 A(17,16,20) 120.1265 calculate D2E/DX2 analytically ! ! A39 A(3,18,14) 95.2239 calculate D2E/DX2 analytically ! ! A40 A(3,18,19) 115.5315 calculate D2E/DX2 analytically ! ! A41 A(3,18,22) 120.0072 calculate D2E/DX2 analytically ! ! A42 A(14,18,19) 98.1037 calculate D2E/DX2 analytically ! ! A43 A(14,18,22) 97.5336 calculate D2E/DX2 analytically ! ! A44 A(19,18,22) 120.109 calculate D2E/DX2 analytically ! ! A45 A(16,20,21) 120.8915 calculate D2E/DX2 analytically ! ! A46 A(16,20,22) 118.0395 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 120.1499 calculate D2E/DX2 analytically ! ! A48 A(18,22,20) 118.0505 calculate D2E/DX2 analytically ! ! A49 A(18,22,23) 120.8802 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 120.1485 calculate D2E/DX2 analytically ! ! D1 D(14,1,9,2) 8.7115 calculate D2E/DX2 analytically ! ! D2 D(14,1,9,10) 124.6137 calculate D2E/DX2 analytically ! ! D3 D(14,1,9,11) -108.2656 calculate D2E/DX2 analytically ! ! D4 D(9,1,14,12) -5.5045 calculate D2E/DX2 analytically ! ! D5 D(9,1,14,15) -159.1902 calculate D2E/DX2 analytically ! ! D6 D(9,1,14,18) 108.4097 calculate D2E/DX2 analytically ! ! D7 D(12,2,9,1) -8.7145 calculate D2E/DX2 analytically ! ! D8 D(12,2,9,10) -124.6173 calculate D2E/DX2 analytically ! ! D9 D(12,2,9,11) 108.2597 calculate D2E/DX2 analytically ! ! D10 D(9,2,12,13) 159.1285 calculate D2E/DX2 analytically ! ! D11 D(9,2,12,14) 5.5117 calculate D2E/DX2 analytically ! ! D12 D(9,2,12,16) -108.4286 calculate D2E/DX2 analytically ! ! D13 D(4,3,6,7) 115.3931 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,8) 0.0108 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,16) -119.6379 calculate D2E/DX2 analytically ! ! D16 D(5,3,6,7) 0.0146 calculate D2E/DX2 analytically ! ! D17 D(5,3,6,8) -115.3677 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,16) 124.9836 calculate D2E/DX2 analytically ! ! D19 D(18,3,6,7) -124.9611 calculate D2E/DX2 analytically ! ! D20 D(18,3,6,8) 119.6566 calculate D2E/DX2 analytically ! ! D21 D(18,3,6,16) 0.0079 calculate D2E/DX2 analytically ! ! D22 D(4,3,18,14) -171.346 calculate D2E/DX2 analytically ! ! D23 D(4,3,18,19) -69.7773 calculate D2E/DX2 analytically ! ! D24 D(4,3,18,22) 86.8343 calculate D2E/DX2 analytically ! ! D25 D(5,3,18,14) -56.4972 calculate D2E/DX2 analytically ! ! D26 D(5,3,18,19) 45.0715 calculate D2E/DX2 analytically ! ! D27 D(5,3,18,22) -158.3169 calculate D2E/DX2 analytically ! ! D28 D(6,3,18,14) 68.1086 calculate D2E/DX2 analytically ! ! D29 D(6,3,18,19) 169.6773 calculate D2E/DX2 analytically ! ! D30 D(6,3,18,22) -33.7111 calculate D2E/DX2 analytically ! ! D31 D(3,6,16,12) -68.1266 calculate D2E/DX2 analytically ! ! D32 D(3,6,16,17) -169.712 calculate D2E/DX2 analytically ! ! D33 D(3,6,16,20) 33.7104 calculate D2E/DX2 analytically ! ! D34 D(7,6,16,12) 56.477 calculate D2E/DX2 analytically ! ! D35 D(7,6,16,17) -45.1085 calculate D2E/DX2 analytically ! ! D36 D(7,6,16,20) 158.314 calculate D2E/DX2 analytically ! ! D37 D(8,6,16,12) 171.3257 calculate D2E/DX2 analytically ! ! D38 D(8,6,16,17) 69.7403 calculate D2E/DX2 analytically ! ! D39 D(8,6,16,20) -86.8373 calculate D2E/DX2 analytically ! ! D40 D(2,12,14,1) -0.0043 calculate D2E/DX2 analytically ! ! D41 D(2,12,14,15) 146.4499 calculate D2E/DX2 analytically ! ! D42 D(2,12,14,18) -109.9854 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,1) -146.3708 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) 0.0834 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,18) 103.6481 calculate D2E/DX2 analytically ! ! D46 D(16,12,14,1) 110.0238 calculate D2E/DX2 analytically ! ! D47 D(16,12,14,15) -103.5219 calculate D2E/DX2 analytically ! ! D48 D(16,12,14,18) 0.0428 calculate D2E/DX2 analytically ! ! D49 D(2,12,16,6) 178.8839 calculate D2E/DX2 analytically ! ! D50 D(2,12,16,17) -64.3826 calculate D2E/DX2 analytically ! ! D51 D(2,12,16,20) 57.6412 calculate D2E/DX2 analytically ! ! D52 D(13,12,16,6) -69.5219 calculate D2E/DX2 analytically ! ! D53 D(13,12,16,17) 47.2116 calculate D2E/DX2 analytically ! ! D54 D(13,12,16,20) 169.2353 calculate D2E/DX2 analytically ! ! D55 D(14,12,16,6) 63.9503 calculate D2E/DX2 analytically ! ! D56 D(14,12,16,17) -179.3162 calculate D2E/DX2 analytically ! ! D57 D(14,12,16,20) -57.2925 calculate D2E/DX2 analytically ! ! D58 D(1,14,18,3) -178.9484 calculate D2E/DX2 analytically ! ! D59 D(1,14,18,19) 64.2959 calculate D2E/DX2 analytically ! ! D60 D(1,14,18,22) -57.7061 calculate D2E/DX2 analytically ! ! D61 D(12,14,18,3) -64.0272 calculate D2E/DX2 analytically ! ! D62 D(12,14,18,19) 179.217 calculate D2E/DX2 analytically ! ! D63 D(12,14,18,22) 57.215 calculate D2E/DX2 analytically ! ! D64 D(15,14,18,3) 69.4478 calculate D2E/DX2 analytically ! ! D65 D(15,14,18,19) -47.3079 calculate D2E/DX2 analytically ! ! D66 D(15,14,18,22) -169.3099 calculate D2E/DX2 analytically ! ! D67 D(6,16,20,21) 155.5143 calculate D2E/DX2 analytically ! ! D68 D(6,16,20,22) -35.4418 calculate D2E/DX2 analytically ! ! D69 D(12,16,20,21) -103.9475 calculate D2E/DX2 analytically ! ! D70 D(12,16,20,22) 65.0964 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,21) 0.0214 calculate D2E/DX2 analytically ! ! D72 D(17,16,20,22) 169.0653 calculate D2E/DX2 analytically ! ! D73 D(3,18,22,20) 35.4116 calculate D2E/DX2 analytically ! ! D74 D(3,18,22,23) -155.5543 calculate D2E/DX2 analytically ! ! D75 D(14,18,22,20) -65.0998 calculate D2E/DX2 analytically ! ! D76 D(14,18,22,23) 103.9343 calculate D2E/DX2 analytically ! ! D77 D(19,18,22,20) -169.049 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,23) -0.0149 calculate D2E/DX2 analytically ! ! D79 D(16,20,22,18) 0.0243 calculate D2E/DX2 analytically ! ! D80 D(16,20,22,23) -169.0931 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,18) 169.1524 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0351 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 8 0 1.748980 1.164397 -0.243878 2 8 0 1.749201 -1.164146 -0.243629 3 6 0 -2.080851 0.771798 -0.573934 4 1 0 -3.054392 1.137254 -0.181954 5 1 0 -2.018316 1.158114 -1.608051 6 6 0 -2.080993 -0.770734 -0.574772 7 1 0 -2.018267 -1.155959 -1.609278 8 1 0 -3.054664 -1.136440 -0.183377 9 6 0 2.404136 0.000226 0.327891 10 1 0 3.449531 0.000274 -0.005136 11 1 0 2.238356 0.000370 1.413156 12 6 0 0.622446 -0.699766 -0.955695 13 1 0 0.295786 -1.414412 -1.686721 14 6 0 0.622390 0.699567 -0.955868 15 1 0 0.294680 1.414232 -1.686436 16 6 0 -0.990705 -1.356795 0.290390 17 1 0 -0.836762 -2.430229 0.187912 18 6 0 -0.990403 1.356635 0.291660 19 1 0 -0.835475 2.429995 0.190274 20 6 0 -0.600575 -0.704671 1.452326 21 1 0 -0.139336 -1.250550 2.270057 22 6 0 -0.600188 0.703250 1.452825 23 1 0 -0.138137 1.248278 2.270679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.328543 0.000000 3 C 3.864023 4.304216 0.000000 4 H 4.803848 5.326796 1.111300 0.000000 5 H 4.006685 4.631277 1.105689 1.762850 0.000000 6 C 4.303826 3.864559 1.542532 2.177666 2.189075 7 H 4.630391 4.007353 2.189087 2.893032 2.314073 8 H 5.326585 4.804323 2.177664 2.273694 2.892869 9 C 1.453081 1.453044 4.639366 5.598955 4.964540 10 H 2.074621 2.074578 5.612834 6.604923 5.814403 11 H 2.083317 2.083340 4.816552 5.643586 5.346711 12 C 2.291477 1.411476 3.101460 4.182398 3.294072 13 H 3.292996 2.063386 3.415584 4.472026 3.461090 14 C 1.411454 2.291378 2.731044 3.782755 2.758430 15 H 2.063584 3.293229 2.700654 3.681911 2.328453 16 C 3.761346 2.798102 2.542908 3.271421 3.314337 17 H 4.449027 2.911425 3.518685 4.216826 4.183032 18 C 2.797852 3.761157 1.510087 2.128964 2.169082 19 H 2.910264 4.448221 2.210111 2.594865 2.500153 20 C 3.448323 2.934080 2.911513 3.476317 3.853033 21 H 3.964540 3.145259 3.993452 4.495722 4.936795 22 C 2.934288 3.447427 2.510939 2.980600 3.403961 23 H 3.145035 3.962774 3.477498 3.812123 4.311351 6 7 8 9 10 6 C 0.000000 7 H 1.105683 0.000000 8 H 1.111290 1.762865 0.000000 9 C 4.639565 4.964578 5.599277 0.000000 10 H 5.612988 5.814375 6.605183 1.097159 0.000000 11 H 4.816974 5.347059 5.644228 1.097854 1.865073 12 C 2.731066 2.758378 3.782631 2.304778 3.063663 13 H 2.701820 2.329729 3.682774 3.241142 3.843849 14 C 3.100855 3.292870 4.181912 2.304720 3.063597 15 H 3.413751 3.458549 4.470259 3.241409 3.844364 16 C 1.510199 2.169091 2.129070 3.656208 4.652383 17 H 2.209914 2.499922 2.594385 4.053409 4.931219 18 C 2.542792 3.314091 3.271430 3.655688 4.651969 19 H 3.518704 4.182876 4.217093 4.051888 4.929808 20 C 2.511001 3.403958 2.980688 3.284741 4.361709 21 H 3.477543 4.311446 3.812020 3.435942 4.429563 22 C 2.911454 3.852802 3.476502 3.284156 4.361198 23 H 3.993456 4.936528 4.496154 3.434416 4.428116 11 12 13 14 15 11 H 0.000000 12 C 2.951747 0.000000 13 H 3.922298 1.073231 0.000000 14 C 2.951694 1.399333 2.260470 0.000000 15 H 3.922289 2.260619 2.828644 1.073252 0.000000 16 C 3.678224 2.141651 2.359523 2.895489 3.638495 17 H 4.106749 2.536065 2.414290 3.637716 4.424163 18 C 3.677240 2.895852 3.639639 2.142234 2.359580 19 H 4.104504 3.637882 4.425192 2.536413 2.414760 20 C 2.925431 2.700809 3.340780 3.044163 3.891408 21 H 2.820018 3.359933 3.984002 3.845748 4.789913 22 C 2.924542 3.043724 3.891531 2.701206 3.340845 23 H 2.817861 3.844847 4.789491 3.360073 3.984172 16 17 18 19 20 16 C 0.000000 17 H 1.089248 0.000000 18 C 2.713430 3.791399 0.000000 19 H 3.791292 4.860225 1.089212 0.000000 20 C 1.388367 2.152226 2.397518 3.387342 0.000000 21 H 2.157591 2.492664 3.381684 4.284451 1.086006 22 C 2.397404 3.387427 1.388339 2.151986 1.407921 23 H 3.381541 4.284555 2.157456 2.492152 2.167386 21 22 23 21 H 0.000000 22 C 2.167392 0.000000 23 H 2.498828 1.086016 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 8 0 -1.748980 -1.164397 -0.243878 2 8 0 -1.749201 1.164146 -0.243629 3 6 0 2.080851 -0.771798 -0.573934 4 1 0 3.054392 -1.137254 -0.181954 5 1 0 2.018316 -1.158114 -1.608051 6 6 0 2.080993 0.770734 -0.574772 7 1 0 2.018267 1.155959 -1.609278 8 1 0 3.054664 1.136440 -0.183377 9 6 0 -2.404136 -0.000226 0.327891 10 1 0 -3.449531 -0.000275 -0.005136 11 1 0 -2.238356 -0.000370 1.413156 12 6 0 -0.622446 0.699766 -0.955695 13 1 0 -0.295786 1.414412 -1.686721 14 6 0 -0.622390 -0.699567 -0.955868 15 1 0 -0.294680 -1.414232 -1.686436 16 6 0 0.990705 1.356795 0.290390 17 1 0 0.836762 2.430229 0.187912 18 6 0 0.990403 -1.356635 0.291660 19 1 0 0.835475 -2.429995 0.190274 20 6 0 0.600575 0.704671 1.452326 21 1 0 0.139336 1.250550 2.270057 22 6 0 0.600188 -0.703250 1.452825 23 1 0 0.138137 -1.248278 2.270679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533170 1.0814713 0.9943223 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6069948234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.502796491 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D+02 6.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.53D+01 8.86D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.87D-01 9.20D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.66D-04 3.87D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-06 1.75D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-09 4.40D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-12 1.38D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 100.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16433 -19.16432 -10.28707 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08261 -0.99366 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73409 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52748 -0.50043 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42494 -0.41079 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36017 -0.35572 -0.34223 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31906 -0.27365 -0.19920 Alpha occ. eigenvalues -- -0.18733 Alpha virt. eigenvalues -- 0.00512 0.01801 0.07795 0.10055 0.10621 Alpha virt. eigenvalues -- 0.11317 0.12916 0.13645 0.14023 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17081 0.17670 0.18566 0.19374 Alpha virt. eigenvalues -- 0.20108 0.20463 0.24239 0.24286 0.24498 Alpha virt. eigenvalues -- 0.30747 0.31137 0.32558 0.35943 0.43198 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49325 0.50302 0.52214 Alpha virt. eigenvalues -- 0.53456 0.53474 0.56331 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58068 0.60219 0.63129 0.64816 0.65668 Alpha virt. eigenvalues -- 0.68539 0.69455 0.71989 0.73729 0.76394 Alpha virt. eigenvalues -- 0.76610 0.78927 0.80249 0.82113 0.82673 Alpha virt. eigenvalues -- 0.83231 0.83319 0.84296 0.84892 0.86845 Alpha virt. eigenvalues -- 0.86988 0.87585 0.87856 0.89254 0.92214 Alpha virt. eigenvalues -- 0.92834 0.92964 0.95236 0.96914 1.02315 Alpha virt. eigenvalues -- 1.04770 1.06963 1.10426 1.12724 1.13631 Alpha virt. eigenvalues -- 1.17151 1.20900 1.21395 1.23387 1.27714 Alpha virt. eigenvalues -- 1.30267 1.35064 1.37198 1.37811 1.40941 Alpha virt. eigenvalues -- 1.41764 1.44792 1.47902 1.55659 1.60157 Alpha virt. eigenvalues -- 1.60210 1.61098 1.65217 1.67931 1.69250 Alpha virt. eigenvalues -- 1.70463 1.71427 1.76482 1.81353 1.84069 Alpha virt. eigenvalues -- 1.84406 1.87429 1.89658 1.91118 1.91384 Alpha virt. eigenvalues -- 1.91685 1.93294 1.93758 1.95456 1.97499 Alpha virt. eigenvalues -- 1.98473 2.01524 2.02017 2.02235 2.04665 Alpha virt. eigenvalues -- 2.06394 2.08328 2.09825 2.15819 2.18579 Alpha virt. eigenvalues -- 2.19183 2.24727 2.25164 2.26400 2.29000 Alpha virt. eigenvalues -- 2.30830 2.32407 2.33482 2.36012 2.38979 Alpha virt. eigenvalues -- 2.39853 2.41655 2.41963 2.45535 2.45807 Alpha virt. eigenvalues -- 2.46403 2.48000 2.48735 2.51256 2.53069 Alpha virt. eigenvalues -- 2.55608 2.56893 2.57185 2.58731 2.59177 Alpha virt. eigenvalues -- 2.61361 2.62280 2.64054 2.69676 2.73208 Alpha virt. eigenvalues -- 2.73550 2.75777 2.76207 2.77372 2.77856 Alpha virt. eigenvalues -- 2.79956 2.84719 2.86191 2.89296 2.92137 Alpha virt. eigenvalues -- 2.96397 2.97690 3.06259 3.09972 3.11279 Alpha virt. eigenvalues -- 3.21657 3.25736 3.25765 3.28148 3.29237 Alpha virt. eigenvalues -- 3.32463 3.34404 3.38647 3.39550 3.47320 Alpha virt. eigenvalues -- 3.52776 3.68839 3.76761 4.06936 4.22724 Alpha virt. eigenvalues -- 4.25994 4.38129 4.42788 4.53414 4.54761 Alpha virt. eigenvalues -- 4.60410 4.70811 4.82273 5.07896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.254222 -0.040777 0.000798 -0.000044 0.000193 0.000272 2 O -0.040777 8.254174 0.000272 -0.000001 -0.000006 0.000799 3 C 0.000798 0.000272 4.977325 0.372285 0.366976 0.338325 4 H -0.000044 -0.000001 0.372285 0.644081 -0.042995 -0.035494 5 H 0.000193 -0.000006 0.366976 -0.042995 0.662832 -0.030954 6 C 0.000272 0.000799 0.338325 -0.035494 -0.030954 4.977465 7 H -0.000006 0.000192 -0.030952 0.005078 -0.013831 0.366950 8 H -0.000001 -0.000044 -0.035477 -0.012786 0.005076 0.372291 9 C 0.249473 0.249503 -0.000022 0.000001 -0.000011 -0.000023 10 H -0.037276 -0.037285 0.000005 0.000000 0.000000 0.000005 11 H -0.044551 -0.044543 -0.000039 0.000002 -0.000003 -0.000039 12 C -0.036901 0.222196 -0.012402 0.000513 0.000665 -0.024628 13 H 0.002066 -0.033645 0.000166 0.000024 -0.000559 -0.003416 14 C 0.222157 -0.036893 -0.024593 0.002819 -0.006940 -0.012425 15 H -0.033625 0.002068 -0.003415 -0.000322 0.008106 0.000166 16 C -0.000130 -0.032851 -0.040411 0.002222 0.002128 0.365487 17 H -0.000021 0.001613 0.005546 -0.000125 -0.000183 -0.049676 18 C -0.032871 -0.000131 0.365560 -0.033630 -0.038656 -0.040419 19 H 0.001621 -0.000021 -0.049667 -0.001195 -0.001875 0.005546 20 C 0.002978 0.003019 -0.027810 0.002391 0.000784 -0.029294 21 H -0.000045 0.000171 -0.000071 0.000005 0.000016 0.004987 22 C 0.003003 0.002974 -0.029314 -0.006439 0.004201 -0.027820 23 H 0.000170 -0.000045 0.004988 -0.000014 -0.000184 -0.000071 7 8 9 10 11 12 1 O -0.000006 -0.000001 0.249473 -0.037276 -0.044551 -0.036901 2 O 0.000192 -0.000044 0.249503 -0.037285 -0.044543 0.222196 3 C -0.030952 -0.035477 -0.000022 0.000005 -0.000039 -0.012402 4 H 0.005078 -0.012786 0.000001 0.000000 0.000002 0.000513 5 H -0.013831 0.005076 -0.000011 0.000000 -0.000003 0.000665 6 C 0.366950 0.372291 -0.000023 0.000005 -0.000039 -0.024628 7 H 0.662842 -0.042987 -0.000011 0.000000 -0.000003 -0.006919 8 H -0.042987 0.644017 0.000001 0.000000 0.000002 0.002817 9 C -0.000011 0.000001 4.552298 0.365999 0.372110 -0.051641 10 H 0.000000 0.000000 0.365999 0.652196 -0.061519 0.003993 11 H -0.000003 0.000002 0.372110 -0.061519 0.656565 0.003625 12 C -0.006919 0.002817 -0.051641 0.003993 0.003625 4.871809 13 H 0.008097 -0.000322 0.005375 0.000057 -0.000342 0.380610 14 C 0.000668 0.000513 -0.051608 0.003987 0.003627 0.469807 15 H -0.000562 0.000024 0.005374 0.000056 -0.000342 -0.040083 16 C -0.038666 -0.033601 0.000283 -0.000129 0.001386 0.160585 17 H -0.001871 -0.001199 -0.000111 0.000001 -0.000002 -0.014280 18 C 0.002127 0.002221 0.000284 -0.000129 0.001386 -0.014095 19 H -0.000183 -0.000125 -0.000111 0.000001 -0.000002 0.001729 20 C 0.004203 -0.006437 -0.000279 0.000448 -0.000766 -0.021872 21 H -0.000184 -0.000014 -0.000263 -0.000004 0.001073 0.000469 22 C 0.000784 0.002388 -0.000283 0.000447 -0.000752 -0.035820 23 H 0.000016 0.000005 -0.000267 -0.000004 0.001080 0.000556 13 14 15 16 17 18 1 O 0.002066 0.222157 -0.033625 -0.000130 -0.000021 -0.032871 2 O -0.033645 -0.036893 0.002068 -0.032851 0.001613 -0.000131 3 C 0.000166 -0.024593 -0.003415 -0.040411 0.005546 0.365560 4 H 0.000024 0.002819 -0.000322 0.002222 -0.000125 -0.033630 5 H -0.000559 -0.006940 0.008106 0.002128 -0.000183 -0.038656 6 C -0.003416 -0.012425 0.000166 0.365487 -0.049676 -0.040419 7 H 0.008097 0.000668 -0.000562 -0.038666 -0.001871 0.002127 8 H -0.000322 0.000513 0.000024 -0.033601 -0.001199 0.002221 9 C 0.005375 -0.051608 0.005374 0.000283 -0.000111 0.000284 10 H 0.000057 0.003987 0.000056 -0.000129 0.000001 -0.000129 11 H -0.000342 0.003627 -0.000342 0.001386 -0.000002 0.001386 12 C 0.380610 0.469807 -0.040083 0.160585 -0.014280 -0.014095 13 H 0.592186 -0.040081 -0.001581 -0.033462 -0.001184 0.002184 14 C -0.040081 4.871927 0.380599 -0.014107 0.001733 0.160461 15 H -0.001581 0.380599 0.592131 0.002185 -0.000063 -0.033432 16 C -0.033462 -0.014107 0.002185 5.004440 0.372720 -0.024673 17 H -0.001184 0.001733 -0.000063 0.372720 0.638543 0.000253 18 C 0.002184 0.160461 -0.033432 -0.024673 0.000253 5.004292 19 H -0.000063 -0.014265 -0.001180 0.000251 -0.000004 0.372735 20 C 0.000165 -0.035852 0.001375 0.521474 -0.035718 -0.044828 21 H -0.000177 0.000554 0.000013 -0.048430 -0.007878 0.005782 22 C 0.001375 -0.021809 0.000159 -0.044805 0.006850 0.521608 23 H 0.000013 0.000473 -0.000177 0.005781 -0.000147 -0.048432 19 20 21 22 23 1 O 0.001621 0.002978 -0.000045 0.003003 0.000170 2 O -0.000021 0.003019 0.000171 0.002974 -0.000045 3 C -0.049667 -0.027810 -0.000071 -0.029314 0.004988 4 H -0.001195 0.002391 0.000005 -0.006439 -0.000014 5 H -0.001875 0.000784 0.000016 0.004201 -0.000184 6 C 0.005546 -0.029294 0.004987 -0.027820 -0.000071 7 H -0.000183 0.004203 -0.000184 0.000784 0.000016 8 H -0.000125 -0.006437 -0.000014 0.002388 0.000005 9 C -0.000111 -0.000279 -0.000263 -0.000283 -0.000267 10 H 0.000001 0.000448 -0.000004 0.000447 -0.000004 11 H -0.000002 -0.000766 0.001073 -0.000752 0.001080 12 C 0.001729 -0.021872 0.000469 -0.035820 0.000556 13 H -0.000063 0.000165 -0.000177 0.001375 0.000013 14 C -0.014265 -0.035852 0.000554 -0.021809 0.000473 15 H -0.001180 0.001375 0.000013 0.000159 -0.000177 16 C 0.000251 0.521474 -0.048430 -0.044805 0.005781 17 H -0.000004 -0.035718 -0.007878 0.006850 -0.000147 18 C 0.372735 -0.044828 0.005782 0.521608 -0.048432 19 H 0.638495 0.006852 -0.000147 -0.035725 -0.007886 20 C 0.006852 4.837370 0.378915 0.551338 -0.048870 21 H -0.000147 0.378915 0.644208 -0.048856 -0.007765 22 C -0.035725 0.551338 -0.048856 4.837257 0.378917 23 H -0.007886 -0.048870 -0.007765 0.378917 0.644224 Mulliken charges: 1 1 O -0.510707 2 O -0.510738 3 C -0.178072 4 H 0.103625 5 H 0.085222 6 C -0.178033 7 H 0.085218 8 H 0.103640 9 C 0.303931 10 H 0.109150 11 H 0.112049 12 C 0.139267 13 H 0.122513 14 C 0.139249 15 H 0.122524 16 C -0.127677 17 H 0.085204 18 C -0.127596 19 H 0.085217 20 C -0.059585 21 H 0.077641 22 C -0.059680 23 H 0.077639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.510707 2 O -0.510738 3 C 0.010775 6 C 0.010825 9 C 0.525130 12 C 0.261780 14 C 0.261773 16 C -0.042474 18 C -0.042379 20 C 0.018056 22 C 0.017959 APT charges: 1 1 O -0.643568 2 O -0.643552 3 C 0.105815 4 H -0.058969 5 H -0.047370 6 C 0.105709 7 H -0.047371 8 H -0.058920 9 C 0.739104 10 H -0.066597 11 H -0.039568 12 C 0.310064 13 H 0.016765 14 C 0.310055 15 H 0.016833 16 C 0.087108 17 H -0.021824 18 C 0.086776 19 H -0.021766 20 C -0.072628 21 H 0.008183 22 C -0.072451 23 H 0.008172 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.643568 2 O -0.643552 3 C -0.000524 6 C -0.000582 9 C 0.632939 12 C 0.326829 14 C 0.326888 16 C 0.065284 18 C 0.065010 20 C -0.064445 22 C -0.064279 Electronic spatial extent (au): = 1410.8776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4519 Y= -0.0001 Z= -0.6679 Tot= 0.8065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5635 YY= -66.3127 ZZ= -62.8122 XY= 0.0010 XZ= -3.8568 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0007 YY= -1.7499 ZZ= 1.7506 XY= 0.0010 XZ= -3.8568 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3135 YYY= 0.0028 ZZZ= -3.1563 XYY= 4.4014 XXY= -0.0026 XXZ= 2.2253 XZZ= -9.7464 YZZ= 0.0020 YYZ= -2.9894 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5394 YYYY= -455.7541 ZZZZ= -374.9762 XXXY= 0.0140 XXXZ= -9.5996 YYYX= 0.0033 YYYZ= -0.0063 ZZZX= -10.5025 ZZZY= 0.0070 XXYY= -266.5207 XXZZ= -239.5234 YYZZ= -133.5056 XXYZ= -0.0068 YYXZ= -2.6764 ZZXY= -0.0022 N-N= 6.586069948234D+02 E-N=-2.482326484869D+03 KE= 4.958067599075D+02 Exact polarizability: 109.795 0.004 96.546 0.377 0.000 93.667 Approx polarizability: 160.677 0.016 175.865 16.428 0.011 167.670 Calling FoFJK, ICntrl= 100127 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 8 0.003903717 -0.018090535 -0.000516615 2 8 0.003878160 0.018078760 -0.000483849 3 6 -0.014273707 0.009014694 -0.000309318 4 1 0.006174087 -0.002661297 -0.003908573 5 1 0.000669132 0.000039014 0.005431978 6 6 -0.014217707 -0.009007161 -0.000314497 7 1 0.000666673 -0.000043511 0.005425048 8 1 0.006181867 0.002659241 -0.003899983 9 6 -0.022399881 0.000003768 -0.020982056 10 1 0.000803624 0.000002857 0.007564004 11 1 0.008357091 -0.000001374 -0.002545421 12 6 0.004631172 -0.014895242 0.019931324 13 1 0.000006092 0.004242642 -0.011469791 14 6 0.004629382 0.014924888 0.019985846 15 1 0.000044178 -0.004256702 -0.011457382 16 6 0.010700954 0.001167995 -0.018209640 17 1 -0.001744325 0.000294836 0.003669152 18 6 0.010749587 -0.001179721 -0.018177582 19 1 -0.001763529 -0.000278235 0.003633464 20 6 -0.004696382 0.015108391 0.013850655 21 1 0.001209162 -0.000125050 -0.000531607 22 6 -0.004691869 -0.015117052 0.013830560 23 1 0.001182523 0.000118796 -0.000515716 ------------------------------------------------------------------- Cartesian Forces: Max 0.022399881 RMS 0.009253851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015164928 RMS 0.003563249 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 --- -0.04150 0.00021 0.00189 0.00240 0.00407 Eigenvalues --- 0.01337 0.01400 0.01493 0.01571 0.02273 Eigenvalues --- 0.02363 0.02510 0.02868 0.03305 0.03471 Eigenvalues --- 0.03553 0.03984 0.04272 0.04618 0.05130 Eigenvalues --- 0.05138 0.05479 0.07110 0.07204 0.07367 Eigenvalues --- 0.07574 0.07775 0.08409 0.09211 0.09437 Eigenvalues --- 0.09546 0.10028 0.10479 0.10882 0.11689 Eigenvalues --- 0.11741 0.12639 0.14490 0.18558 0.19080 Eigenvalues --- 0.23533 0.25295 0.25723 0.26073 0.28465 Eigenvalues --- 0.29688 0.29920 0.30244 0.31297 0.31681 Eigenvalues --- 0.32047 0.32541 0.33698 0.35079 0.35087 Eigenvalues --- 0.35791 0.35867 0.37342 0.38573 0.38937 Eigenvalues --- 0.41353 0.41589 0.43710 Eigenvectors required to have negative eigenvalues: R16 R18 D43 D41 D10 1 0.55293 0.55262 -0.18529 0.18517 0.14128 D5 R15 D68 D73 D74 1 -0.14114 -0.13195 0.12200 -0.12199 -0.12059 RFO step: Lambda0=4.010928970D-03 Lambda=-1.19920025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03929613 RMS(Int)= 0.00050251 Iteration 2 RMS(Cart)= 0.00049781 RMS(Int)= 0.00016661 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74592 -0.01516 0.00000 -0.04344 -0.04323 2.70269 R2 2.66726 -0.00870 0.00000 -0.03097 -0.03105 2.63621 R3 2.74586 -0.01516 0.00000 -0.04338 -0.04318 2.70268 R4 2.66730 -0.00869 0.00000 -0.03095 -0.03103 2.63627 R5 2.10005 -0.00766 0.00000 -0.01894 -0.01894 2.08112 R6 2.08945 -0.00503 0.00000 -0.01145 -0.01145 2.07800 R7 2.91496 0.00314 0.00000 0.01822 0.01810 2.93306 R8 2.85365 0.00340 0.00000 0.00531 0.00526 2.85891 R9 2.08944 -0.00502 0.00000 -0.01143 -0.01143 2.07801 R10 2.10003 -0.00766 0.00000 -0.01893 -0.01893 2.08111 R11 2.85386 0.00337 0.00000 0.00518 0.00513 2.85900 R12 2.07333 -0.00153 0.00000 0.00264 0.00264 2.07597 R13 2.07464 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R14 2.02811 0.00499 0.00000 0.00836 0.00836 2.03647 R15 2.64436 0.00236 0.00000 -0.02245 -0.02228 2.62208 R16 4.04713 0.00097 0.00000 0.18238 0.18251 4.22964 R17 2.02815 0.00495 0.00000 0.00832 0.00832 2.03647 R18 4.04824 0.00100 0.00000 0.18221 0.18234 4.23058 R19 2.05838 -0.00088 0.00000 -0.00171 -0.00171 2.05667 R20 2.62363 0.01170 0.00000 -0.00427 -0.00441 2.61922 R21 2.05831 -0.00086 0.00000 -0.00167 -0.00167 2.05665 R22 2.62358 0.01171 0.00000 -0.00425 -0.00439 2.61919 R23 2.05225 0.00018 0.00000 0.00088 0.00088 2.05314 R24 2.66059 -0.01170 0.00000 0.00197 0.00168 2.66227 R25 2.05227 0.00017 0.00000 0.00088 0.00088 2.05315 A1 1.86975 0.00140 0.00000 -0.00243 -0.00243 1.86732 A2 1.86983 0.00140 0.00000 -0.00245 -0.00245 1.86738 A3 1.83852 -0.00055 0.00000 -0.00065 -0.00068 1.83784 A4 1.90600 0.00025 0.00000 -0.00318 -0.00304 1.90296 A5 1.87869 0.00162 0.00000 0.00273 0.00278 1.88147 A6 1.92718 0.00169 0.00000 0.00946 0.00945 1.93663 A7 1.93901 -0.00144 0.00000 -0.00827 -0.00820 1.93081 A8 1.96889 -0.00147 0.00000 -0.00028 -0.00047 1.96842 A9 1.92720 0.00168 0.00000 0.00945 0.00944 1.93664 A10 1.90601 0.00024 0.00000 -0.00318 -0.00305 1.90296 A11 1.96892 -0.00145 0.00000 -0.00026 -0.00046 1.96846 A12 1.83856 -0.00054 0.00000 -0.00067 -0.00070 1.83786 A13 1.93889 -0.00145 0.00000 -0.00821 -0.00814 1.93075 A14 1.87871 0.00161 0.00000 0.00268 0.00274 1.88145 A15 1.85878 0.00328 0.00000 0.01155 0.01146 1.87024 A16 1.88613 0.00086 0.00000 0.01926 0.01886 1.90499 A17 1.89736 0.00174 0.00000 0.01572 0.01542 1.91277 A18 1.88611 0.00087 0.00000 0.01929 0.01889 1.90500 A19 1.89743 0.00174 0.00000 0.01567 0.01537 1.91280 A20 2.03078 -0.00760 0.00000 -0.07485 -0.07476 1.95602 A21 1.94714 0.00318 0.00000 0.04057 0.04071 1.98785 A22 1.90614 -0.00309 0.00000 -0.00154 -0.00162 1.90453 A23 1.77913 0.00560 0.00000 0.01736 0.01726 1.79639 A24 2.29934 -0.00325 0.00000 -0.04020 -0.04029 2.25906 A25 1.53356 0.00215 0.00000 0.00112 0.00021 1.53377 A26 1.88265 -0.00062 0.00000 -0.00888 -0.00866 1.87399 A27 1.90629 -0.00308 0.00000 -0.00154 -0.00162 1.90467 A28 1.94743 0.00317 0.00000 0.04046 0.04059 1.98802 A29 1.77843 0.00562 0.00000 0.01757 0.01747 1.79589 A30 2.29961 -0.00326 0.00000 -0.04031 -0.04039 2.25921 A31 1.88250 -0.00065 0.00000 -0.00891 -0.00869 1.87381 A32 1.53307 0.00217 0.00000 0.00137 0.00047 1.53354 A33 1.66234 0.00108 0.00000 -0.01188 -0.01204 1.65030 A34 2.01592 -0.00077 0.00000 0.00441 0.00440 2.02032 A35 2.09444 0.00000 0.00000 0.00535 0.00551 2.09995 A36 1.71241 0.00002 0.00000 0.00367 0.00386 1.71627 A37 1.70236 0.00246 0.00000 0.00324 0.00324 1.70560 A38 2.09660 -0.00073 0.00000 -0.00773 -0.00787 2.08873 A39 1.66197 0.00109 0.00000 -0.01178 -0.01195 1.65003 A40 2.01640 -0.00078 0.00000 0.00419 0.00418 2.02058 A41 2.09452 0.00000 0.00000 0.00529 0.00545 2.09997 A42 1.71223 0.00002 0.00000 0.00373 0.00392 1.71615 A43 1.70228 0.00246 0.00000 0.00329 0.00329 1.70558 A44 2.09630 -0.00071 0.00000 -0.00753 -0.00768 2.08862 A45 2.10996 -0.00013 0.00000 -0.00770 -0.00777 2.10218 A46 2.06018 -0.00027 0.00000 0.00498 0.00482 2.06500 A47 2.09701 0.00015 0.00000 -0.00187 -0.00199 2.09503 A48 2.06037 -0.00027 0.00000 0.00491 0.00476 2.06513 A49 2.10976 -0.00012 0.00000 -0.00760 -0.00767 2.10208 A50 2.09699 0.00014 0.00000 -0.00189 -0.00200 2.09499 D1 0.15204 0.00081 0.00000 -0.01888 -0.01888 0.13317 D2 2.17492 0.00390 0.00000 0.01872 0.01900 2.19392 D3 -1.88959 -0.00385 0.00000 -0.05129 -0.05151 -1.94110 D4 -0.09607 -0.00020 0.00000 0.01259 0.01250 -0.08358 D5 -2.77839 0.00593 0.00000 0.02812 0.02823 -2.75016 D6 1.89211 0.00055 0.00000 0.01030 0.01038 1.90249 D7 -0.15210 -0.00081 0.00000 0.01897 0.01897 -0.13313 D8 -2.17498 -0.00390 0.00000 -0.01862 -0.01890 -2.19388 D9 1.88949 0.00385 0.00000 0.05141 0.05163 1.94112 D10 2.77732 -0.00593 0.00000 -0.02799 -0.02809 2.74923 D11 0.09620 0.00019 0.00000 -0.01282 -0.01273 0.08347 D12 -1.89244 -0.00058 0.00000 -0.01047 -0.01055 -1.90298 D13 2.01399 0.00043 0.00000 0.00270 0.00273 2.01672 D14 0.00019 0.00000 0.00000 0.00003 0.00003 0.00022 D15 -2.08808 -0.00127 0.00000 -0.00101 -0.00104 -2.08912 D16 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D17 -2.01355 -0.00043 0.00000 -0.00267 -0.00270 -2.01624 D18 2.18137 -0.00170 0.00000 -0.00370 -0.00377 2.17760 D19 -2.18098 0.00170 0.00000 0.00379 0.00386 -2.17712 D20 2.08840 0.00127 0.00000 0.00112 0.00116 2.08956 D21 0.00014 0.00000 0.00000 0.00009 0.00009 0.00022 D22 -2.99055 0.00106 0.00000 0.01348 0.01337 -2.97718 D23 -1.21784 0.00149 0.00000 0.01251 0.01248 -1.20536 D24 1.51554 -0.00249 0.00000 0.01566 0.01567 1.53121 D25 -0.98606 0.00058 0.00000 0.00989 0.00981 -0.97626 D26 0.78665 0.00100 0.00000 0.00892 0.00892 0.79557 D27 -2.76315 -0.00298 0.00000 0.01207 0.01210 -2.75105 D28 1.18872 0.00057 0.00000 0.01577 0.01557 1.20429 D29 2.96143 0.00100 0.00000 0.01480 0.01469 2.97612 D30 -0.58837 -0.00298 0.00000 0.01795 0.01787 -0.57050 D31 -1.18903 -0.00057 0.00000 -0.01585 -0.01565 -1.20468 D32 -2.96203 -0.00100 0.00000 -0.01481 -0.01469 -2.97673 D33 0.58836 0.00298 0.00000 -0.01813 -0.01805 0.57031 D34 0.98571 -0.00057 0.00000 -0.00991 -0.00983 0.97588 D35 -0.78729 -0.00100 0.00000 -0.00887 -0.00888 -0.79617 D36 2.76310 0.00298 0.00000 -0.01220 -0.01223 2.75087 D37 2.99020 -0.00107 0.00000 -0.01352 -0.01341 2.97679 D38 1.21720 -0.00149 0.00000 -0.01248 -0.01245 1.20474 D39 -1.51560 0.00248 0.00000 -0.01581 -0.01581 -1.53141 D40 -0.00008 0.00001 0.00000 0.00015 0.00015 0.00007 D41 2.55603 -0.00545 0.00000 0.01380 0.01351 2.56954 D42 -1.91961 -0.00474 0.00000 -0.01513 -0.01507 -1.93467 D43 -2.55465 0.00545 0.00000 -0.01405 -0.01375 -2.56840 D44 0.00146 -0.00001 0.00000 -0.00039 -0.00039 0.00107 D45 1.80900 0.00070 0.00000 -0.02932 -0.02896 1.78004 D46 1.92028 0.00474 0.00000 0.01520 0.01513 1.93541 D47 -1.80680 -0.00071 0.00000 0.02885 0.02849 -1.77830 D48 0.00075 -0.00001 0.00000 -0.00008 -0.00008 0.00067 D49 3.12211 0.00016 0.00000 0.01020 0.01008 3.13219 D50 -1.12369 -0.00039 0.00000 0.01291 0.01277 -1.11092 D51 1.00603 -0.00053 0.00000 0.00660 0.00636 1.01239 D52 -1.21339 0.00412 0.00000 0.05270 0.05277 -1.16061 D53 0.82400 0.00356 0.00000 0.05542 0.05546 0.87946 D54 2.95371 0.00342 0.00000 0.04910 0.04905 3.00277 D55 1.11614 0.00132 0.00000 0.00744 0.00746 1.12360 D56 -3.12966 0.00076 0.00000 0.01016 0.01014 -3.11952 D57 -0.99994 0.00062 0.00000 0.00384 0.00374 -0.99621 D58 -3.12324 -0.00016 0.00000 -0.01013 -0.01002 -3.13325 D59 1.12217 0.00041 0.00000 -0.01265 -0.01251 1.10967 D60 -1.00716 0.00052 0.00000 -0.00656 -0.00632 -1.01349 D61 -1.11749 -0.00131 0.00000 -0.00730 -0.00731 -1.12480 D62 3.12793 -0.00074 0.00000 -0.00982 -0.00981 3.11812 D63 0.99859 -0.00062 0.00000 -0.00373 -0.00362 0.99497 D64 1.21209 -0.00411 0.00000 -0.05256 -0.05264 1.15945 D65 -0.82568 -0.00354 0.00000 -0.05509 -0.05513 -0.88081 D66 -2.95502 -0.00342 0.00000 -0.04899 -0.04895 -3.00396 D67 2.71424 -0.00204 0.00000 0.04461 0.04462 2.75886 D68 -0.61858 -0.00351 0.00000 0.01736 0.01732 -0.60125 D69 -1.81423 0.00074 0.00000 0.03387 0.03371 -1.78052 D70 1.13615 -0.00073 0.00000 0.00662 0.00642 1.14256 D71 0.00037 0.00212 0.00000 0.03811 0.03810 0.03848 D72 2.95075 0.00065 0.00000 0.01086 0.01081 2.96155 D73 0.61805 0.00352 0.00000 -0.01720 -0.01717 0.60088 D74 -2.71493 0.00205 0.00000 -0.04430 -0.04432 -2.75925 D75 -1.13621 0.00073 0.00000 -0.00659 -0.00639 -1.14260 D76 1.81400 -0.00074 0.00000 -0.03369 -0.03354 1.78046 D77 -2.95046 -0.00065 0.00000 -0.01099 -0.01094 -2.96140 D78 -0.00026 -0.00211 0.00000 -0.03809 -0.03809 -0.03835 D79 0.00042 0.00000 0.00000 -0.00009 -0.00009 0.00034 D80 -2.95123 0.00148 0.00000 0.02747 0.02760 -2.92363 D81 2.95227 -0.00149 0.00000 -0.02780 -0.02793 2.92434 D82 0.00061 -0.00001 0.00000 -0.00024 -0.00024 0.00037 Item Value Threshold Converged? Maximum Force 0.015165 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.191195 0.001800 NO RMS Displacement 0.039245 0.001200 NO Predicted change in Energy=-4.144885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.789752 1.150952 -0.264695 2 8 0 1.789818 -1.150722 -0.264373 3 6 0 -2.098300 0.776574 -0.574386 4 1 0 -3.075516 1.135552 -0.215217 5 1 0 -2.002265 1.170502 -1.596535 6 6 0 -2.098390 -0.775535 -0.575249 7 1 0 -2.002142 -1.168353 -1.597808 8 1 0 -3.075722 -1.134793 -0.216695 9 6 0 2.442419 0.000205 0.278709 10 1 0 3.494692 0.000196 -0.036794 11 1 0 2.339532 0.000373 1.370899 12 6 0 0.672656 -0.693818 -0.963921 13 1 0 0.319464 -1.378407 -1.717535 14 6 0 0.672637 0.693725 -0.964037 15 1 0 0.318667 1.378307 -1.717289 16 6 0 -1.031977 -1.362003 0.323490 17 1 0 -0.881282 -2.436591 0.239576 18 6 0 -1.031629 1.361839 0.324756 19 1 0 -0.880180 2.436384 0.241806 20 6 0 -0.656909 -0.705106 1.484911 21 1 0 -0.181651 -1.249371 2.296287 22 6 0 -0.656542 0.703706 1.485452 23 1 0 -0.180688 1.247071 2.297091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.301675 0.000000 3 C 3.918293 4.350637 0.000000 4 H 4.865544 5.375959 1.101280 0.000000 5 H 4.019151 4.641404 1.099632 1.749608 0.000000 6 C 4.350339 3.918618 1.552110 2.176385 2.199846 7 H 4.640564 4.019616 2.199860 2.893384 2.338856 8 H 5.375852 4.865800 2.176378 2.270346 2.893208 9 C 1.430203 1.430196 4.684938 5.655137 4.964005 10 H 2.069541 2.069541 5.672153 6.669970 5.832576 11 H 2.073947 2.073962 4.907237 5.755618 5.387584 12 C 2.267156 1.395055 3.161011 4.237445 3.321309 13 H 3.266520 2.079774 3.434576 4.483618 3.449928 14 C 1.395021 2.267071 2.799425 3.847673 2.789707 15 H 2.079858 3.266686 2.740445 3.719627 2.333343 16 C 3.824011 2.890112 2.552790 3.271702 3.322880 17 H 4.501020 3.007024 3.531019 4.216835 4.199883 18 C 2.890003 3.823689 1.512871 2.126088 2.161042 19 H 3.006229 4.500270 2.214712 2.592399 2.498205 20 C 3.534434 3.040566 2.917822 3.482544 3.850090 21 H 4.025744 3.233171 4.002344 4.513309 4.931985 22 C 3.040954 3.533478 2.515334 2.988344 3.395219 23 H 3.233361 4.024102 3.484821 3.834600 4.299340 6 7 8 9 10 6 C 0.000000 7 H 1.099635 0.000000 8 H 1.101274 1.749621 0.000000 9 C 4.685079 4.963966 5.655398 0.000000 10 H 5.672236 5.832448 6.670150 1.098554 0.000000 11 H 4.907615 5.387882 5.756217 1.097025 1.820987 12 C 2.799365 2.789541 3.847486 2.271091 3.050427 13 H 2.741220 2.334161 3.720102 3.223740 3.848052 14 C 3.160454 3.320157 4.237003 2.271017 3.050370 15 H 3.432995 3.447594 4.482112 3.223894 3.848426 16 C 1.512916 2.161043 2.126104 3.732163 4.740899 17 H 2.214588 2.498146 2.591993 4.121467 5.016319 18 C 2.552716 3.322653 3.271798 3.731645 4.740503 19 H 3.531011 4.199655 4.217100 4.120193 5.015190 20 C 2.515371 3.395204 2.988437 3.399738 4.477592 21 H 3.484843 4.299386 3.834560 3.538051 4.529921 22 C 2.917802 3.849900 3.482788 3.399221 4.477154 23 H 4.002356 4.931755 4.513715 3.536839 4.528812 11 12 13 14 15 11 H 0.000000 12 C 2.951569 0.000000 13 H 3.939560 1.077655 0.000000 14 C 2.951475 1.387543 2.232985 0.000000 15 H 3.939479 2.233063 2.756714 1.077652 0.000000 16 C 3.784205 2.238230 2.447947 2.964701 3.674005 17 H 4.194321 2.626859 2.528206 3.696245 4.452262 18 C 3.783217 2.964962 3.674963 2.238724 2.448166 19 H 4.192319 3.696382 4.453177 2.627195 2.528796 20 C 3.080480 2.786512 3.415011 3.117975 3.942897 21 H 2.962190 3.415763 4.047040 3.890391 4.823256 22 C 3.079653 3.117574 3.942956 2.786900 3.415211 23 H 2.960337 3.889659 4.822915 3.416037 4.047446 16 17 18 19 20 16 C 0.000000 17 H 1.088343 0.000000 18 C 2.723842 3.802358 0.000000 19 H 3.802296 4.872975 1.088330 0.000000 20 C 1.386033 2.144585 2.399716 3.385870 0.000000 21 H 2.151201 2.475688 3.380505 4.277105 1.086474 22 C 2.399637 3.385879 1.386017 2.144491 1.408811 23 H 3.380393 4.277098 2.151134 2.475470 2.167352 21 22 23 21 H 0.000000 22 C 2.167368 0.000000 23 H 2.496443 1.086481 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 8 0 -1.795253 -1.150934 -0.213669 2 8 0 -1.795274 1.150741 -0.213475 3 6 0 2.082330 -0.776639 -0.634700 4 1 0 3.069434 -1.135613 -0.303670 5 1 0 1.957030 -1.170623 -1.653655 6 6 0 2.082420 0.775470 -0.635654 7 1 0 1.956906 1.168233 -1.655056 8 1 0 3.069633 1.134732 -0.305282 9 6 0 -2.432058 -0.000145 0.348155 10 1 0 -3.492942 -0.000135 0.062944 11 1 0 -2.297907 -0.000254 1.436947 12 6 0 -0.698630 0.693778 -0.944732 13 1 0 -0.367174 1.378319 -1.708199 14 6 0 -0.698635 -0.693765 -0.944771 15 1 0 -0.366413 -1.378395 -1.707820 16 6 0 1.042215 1.362006 0.293251 17 1 0 0.889193 2.436592 0.213629 18 6 0 1.041861 -1.361836 0.294680 19 1 0 0.888081 -2.436382 0.216166 20 6 0 0.700582 0.705181 1.464983 21 1 0 0.248786 1.249500 2.289617 22 6 0 0.700210 -0.703631 1.465613 23 1 0 0.247807 -1.246942 2.290589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383486 1.0404102 0.9659391 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9611871063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000027 -0.013837 0.000011 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506943846 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.38D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.80D+01 9.07D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.91D-01 9.51D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.97D-04 4.24D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-06 1.34D-04. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-09 3.38D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.42D-13 1.34D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 9.74D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 101.04 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. Calling FoFJK, ICntrl= 100127 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 8 0.001765092 -0.004346310 -0.000205947 2 8 0.001753513 0.004342679 -0.000192914 3 6 -0.004671777 0.002839155 0.000157046 4 1 0.001565545 -0.000624369 -0.001118468 5 1 0.000392726 -0.000006610 0.001474250 6 6 -0.004651072 -0.002837031 0.000151632 7 1 0.000392550 0.000005817 0.001472454 8 1 0.001567633 0.000623085 -0.001117866 9 6 -0.005739086 0.000000103 -0.006411143 10 1 0.000527076 0.000001190 0.002459376 11 1 0.002891337 -0.000001133 -0.000577323 12 6 0.000607804 -0.006627222 0.006657102 13 1 -0.000017054 0.002546549 -0.004455311 14 6 0.000590306 0.006636458 0.006689498 15 1 0.000006266 -0.002547677 -0.004455440 16 6 0.004421502 0.000577420 -0.006677201 17 1 -0.000915542 -0.000048671 0.001937785 18 6 0.004445604 -0.000585513 -0.006669426 19 1 -0.000925214 0.000052779 0.001922833 20 6 -0.002818278 0.004571677 0.004876447 21 1 0.000820104 0.000015428 -0.000396702 22 6 -0.002814061 -0.004571027 0.004867533 23 1 0.000805027 -0.000016776 -0.000388214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689498 RMS 0.003141401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003750677 RMS 0.001148963 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03555 0.00045 0.00163 0.00303 0.00414 Eigenvalues --- 0.01336 0.01359 0.01447 0.01574 0.02167 Eigenvalues --- 0.02178 0.02393 0.02706 0.03092 0.03104 Eigenvalues --- 0.03485 0.03984 0.04206 0.04545 0.04829 Eigenvalues --- 0.05044 0.05303 0.05963 0.06170 0.07196 Eigenvalues --- 0.07276 0.08199 0.08292 0.08581 0.09049 Eigenvalues --- 0.09911 0.10148 0.10350 0.11379 0.11700 Eigenvalues --- 0.11721 0.12956 0.14306 0.18227 0.19328 Eigenvalues --- 0.24647 0.25488 0.25929 0.27929 0.28338 Eigenvalues --- 0.31399 0.31800 0.32070 0.32487 0.32728 Eigenvalues --- 0.32811 0.32980 0.34134 0.35304 0.35315 Eigenvalues --- 0.35703 0.35830 0.37689 0.37732 0.40456 Eigenvalues --- 0.41698 0.42885 0.43706 Eigenvectors required to have negative eigenvalues: R16 R18 D43 D41 D10 1 0.56370 0.56343 -0.17837 0.17823 0.14377 D5 D68 D73 R15 D74 1 -0.14362 0.12065 -0.12063 -0.11751 -0.11598 RFO step: Lambda0=5.534498522D-04 Lambda=-2.42019639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03820595 RMS(Int)= 0.00050060 Iteration 2 RMS(Cart)= 0.00056220 RMS(Int)= 0.00010039 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70269 -0.00344 0.00000 -0.01153 -0.01149 2.69121 R2 2.63621 -0.00134 0.00000 -0.01063 -0.01065 2.62556 R3 2.70268 -0.00343 0.00000 -0.01150 -0.01146 2.69122 R4 2.63627 -0.00134 0.00000 -0.01069 -0.01071 2.62556 R5 2.08112 -0.00196 0.00000 -0.00652 -0.00652 2.07460 R6 2.07800 -0.00134 0.00000 -0.00412 -0.00412 2.07388 R7 2.93306 0.00099 0.00000 0.00990 0.00987 2.94294 R8 2.85891 0.00114 0.00000 0.00314 0.00312 2.86203 R9 2.07801 -0.00134 0.00000 -0.00412 -0.00412 2.07389 R10 2.08111 -0.00196 0.00000 -0.00651 -0.00651 2.07460 R11 2.85900 0.00113 0.00000 0.00306 0.00305 2.86204 R12 2.07597 -0.00020 0.00000 0.00276 0.00276 2.07873 R13 2.07308 -0.00084 0.00000 0.00064 0.00064 2.07371 R14 2.03647 0.00150 0.00000 0.00433 0.00433 2.04080 R15 2.62208 0.00183 0.00000 -0.00937 -0.00926 2.61281 R16 4.22964 0.00091 0.00000 0.11657 0.11662 4.34626 R17 2.03647 0.00149 0.00000 0.00433 0.00433 2.04079 R18 4.23058 0.00092 0.00000 0.11582 0.11586 4.34644 R19 2.05667 -0.00023 0.00000 -0.00039 -0.00039 2.05628 R20 2.61922 0.00375 0.00000 -0.00437 -0.00443 2.61479 R21 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R22 2.61919 0.00375 0.00000 -0.00434 -0.00440 2.61480 R23 2.05314 0.00005 0.00000 0.00047 0.00047 2.05361 R24 2.66227 -0.00345 0.00000 0.00349 0.00335 2.66562 R25 2.05315 0.00005 0.00000 0.00046 0.00046 2.05362 A1 1.86732 0.00060 0.00000 -0.00191 -0.00226 1.86506 A2 1.86738 0.00060 0.00000 -0.00195 -0.00229 1.86509 A3 1.83784 -0.00013 0.00000 0.00025 0.00024 1.83808 A4 1.90296 0.00005 0.00000 0.00068 0.00072 1.90369 A5 1.88147 0.00057 0.00000 0.00243 0.00246 1.88393 A6 1.93663 0.00053 0.00000 0.00189 0.00189 1.93852 A7 1.93081 -0.00056 0.00000 -0.00559 -0.00556 1.92525 A8 1.96842 -0.00042 0.00000 0.00045 0.00036 1.96878 A9 1.93664 0.00053 0.00000 0.00189 0.00189 1.93853 A10 1.90296 0.00005 0.00000 0.00068 0.00072 1.90368 A11 1.96846 -0.00042 0.00000 0.00042 0.00034 1.96880 A12 1.83786 -0.00013 0.00000 0.00022 0.00021 1.83807 A13 1.93075 -0.00056 0.00000 -0.00556 -0.00553 1.92523 A14 1.88145 0.00056 0.00000 0.00246 0.00248 1.88393 A15 1.87024 0.00084 0.00000 0.00721 0.00691 1.87715 A16 1.90499 0.00035 0.00000 0.00955 0.00947 1.91445 A17 1.91277 0.00062 0.00000 0.00479 0.00483 1.91761 A18 1.90500 0.00035 0.00000 0.00955 0.00947 1.91447 A19 1.91280 0.00062 0.00000 0.00474 0.00478 1.91759 A20 1.95602 -0.00263 0.00000 -0.03398 -0.03397 1.92205 A21 1.98785 0.00122 0.00000 0.02798 0.02787 2.01571 A22 1.90453 -0.00103 0.00000 0.00193 0.00183 1.90636 A23 1.79639 0.00234 0.00000 0.01764 0.01759 1.81398 A24 2.25906 -0.00152 0.00000 -0.03855 -0.03854 2.22052 A25 1.53377 0.00087 0.00000 0.00783 0.00736 1.54113 A26 1.87399 -0.00033 0.00000 -0.00570 -0.00562 1.86837 A27 1.90467 -0.00103 0.00000 0.00184 0.00173 1.90639 A28 1.98802 0.00121 0.00000 0.02783 0.02770 2.01572 A29 1.79589 0.00235 0.00000 0.01793 0.01787 1.81377 A30 2.25921 -0.00152 0.00000 -0.03870 -0.03869 2.22053 A31 1.87381 -0.00034 0.00000 -0.00555 -0.00547 1.86834 A32 1.53354 0.00088 0.00000 0.00815 0.00770 1.54125 A33 1.65030 0.00033 0.00000 -0.01012 -0.01021 1.64009 A34 2.02032 -0.00019 0.00000 0.00404 0.00407 2.02439 A35 2.09995 -0.00012 0.00000 0.00206 0.00214 2.10209 A36 1.71627 0.00007 0.00000 0.01420 0.01430 1.73057 A37 1.70560 0.00109 0.00000 0.00482 0.00483 1.71044 A38 2.08873 -0.00031 0.00000 -0.00963 -0.00976 2.07897 A39 1.65003 0.00034 0.00000 -0.00988 -0.00997 1.64006 A40 2.02058 -0.00019 0.00000 0.00384 0.00387 2.02445 A41 2.09997 -0.00012 0.00000 0.00199 0.00206 2.10204 A42 1.71615 0.00007 0.00000 0.01427 0.01438 1.73053 A43 1.70558 0.00109 0.00000 0.00491 0.00493 1.71051 A44 2.08862 -0.00030 0.00000 -0.00952 -0.00966 2.07896 A45 2.10218 -0.00008 0.00000 -0.00536 -0.00548 2.09671 A46 2.06500 -0.00010 0.00000 0.00336 0.00330 2.06830 A47 2.09503 0.00005 0.00000 -0.00304 -0.00318 2.09185 A48 2.06513 -0.00010 0.00000 0.00325 0.00320 2.06833 A49 2.10208 -0.00008 0.00000 -0.00526 -0.00538 2.09670 A50 2.09499 0.00005 0.00000 -0.00301 -0.00315 2.09184 D1 0.13317 0.00015 0.00000 -0.04426 -0.04421 0.08896 D2 2.19392 0.00123 0.00000 -0.02380 -0.02374 2.17018 D3 -1.94110 -0.00142 0.00000 -0.05671 -0.05670 -1.99780 D4 -0.08358 -0.00002 0.00000 0.02796 0.02785 -0.05573 D5 -2.75016 0.00268 0.00000 0.05552 0.05586 -2.69430 D6 1.90249 0.00031 0.00000 0.03103 0.03104 1.93352 D7 -0.13313 -0.00015 0.00000 0.04432 0.04427 -0.08886 D8 -2.19388 -0.00122 0.00000 0.02386 0.02381 -2.17007 D9 1.94112 0.00142 0.00000 0.05681 0.05679 1.99790 D10 2.74923 -0.00268 0.00000 -0.05495 -0.05527 2.69396 D11 0.08347 0.00001 0.00000 -0.02811 -0.02799 0.05547 D12 -1.90298 -0.00032 0.00000 -0.03091 -0.03091 -1.93390 D13 2.01672 0.00017 0.00000 0.00185 0.00187 2.01859 D14 0.00022 0.00000 0.00000 0.00012 0.00012 0.00034 D15 -2.08912 -0.00047 0.00000 -0.00371 -0.00372 -2.09284 D16 0.00025 0.00000 0.00000 0.00007 0.00007 0.00033 D17 -2.01624 -0.00017 0.00000 -0.00166 -0.00168 -2.01792 D18 2.17760 -0.00064 0.00000 -0.00549 -0.00551 2.17209 D19 -2.17712 0.00064 0.00000 0.00567 0.00569 -2.17144 D20 2.08956 0.00048 0.00000 0.00393 0.00394 2.09350 D21 0.00022 0.00000 0.00000 0.00010 0.00010 0.00033 D22 -2.97718 0.00050 0.00000 0.01372 0.01368 -2.96351 D23 -1.20536 0.00072 0.00000 0.02543 0.02545 -1.17991 D24 1.53121 -0.00096 0.00000 0.01360 0.01359 1.54480 D25 -0.97626 0.00036 0.00000 0.01245 0.01241 -0.96384 D26 0.79557 0.00058 0.00000 0.02416 0.02419 0.81975 D27 -2.75105 -0.00110 0.00000 0.01233 0.01233 -2.73872 D28 1.20429 0.00032 0.00000 0.01094 0.01088 1.21517 D29 2.97612 0.00053 0.00000 0.02266 0.02265 2.99877 D30 -0.57050 -0.00115 0.00000 0.01082 0.01079 -0.55970 D31 -1.20468 -0.00032 0.00000 -0.01095 -0.01089 -1.21557 D32 -2.97673 -0.00053 0.00000 -0.02250 -0.02250 -2.99922 D33 0.57031 0.00114 0.00000 -0.01108 -0.01105 0.55925 D34 0.97588 -0.00036 0.00000 -0.01245 -0.01242 0.96346 D35 -0.79617 -0.00058 0.00000 -0.02400 -0.02402 -0.82019 D36 2.75087 0.00110 0.00000 -0.01258 -0.01258 2.73829 D37 2.97679 -0.00050 0.00000 -0.01373 -0.01369 2.96310 D38 1.20474 -0.00072 0.00000 -0.02528 -0.02529 1.17945 D39 -1.53141 0.00096 0.00000 -0.01386 -0.01385 -1.54526 D40 0.00007 0.00000 0.00000 0.00009 0.00009 0.00016 D41 2.56954 -0.00223 0.00000 -0.00596 -0.00595 2.56359 D42 -1.93467 -0.00207 0.00000 -0.01878 -0.01871 -1.95338 D43 -2.56840 0.00222 0.00000 0.00524 0.00524 -2.56316 D44 0.00107 -0.00001 0.00000 -0.00081 -0.00080 0.00027 D45 1.78004 0.00015 0.00000 -0.01363 -0.01356 1.76648 D46 1.93541 0.00207 0.00000 0.01860 0.01853 1.95394 D47 -1.77830 -0.00016 0.00000 0.01255 0.01249 -1.76581 D48 0.00067 0.00000 0.00000 -0.00027 -0.00027 0.00040 D49 3.13219 0.00018 0.00000 0.01285 0.01273 -3.13826 D50 -1.11092 0.00006 0.00000 0.01724 0.01707 -1.09385 D51 1.01239 0.00004 0.00000 0.01199 0.01183 1.02421 D52 -1.16061 0.00178 0.00000 0.04454 0.04459 -1.11602 D53 0.87946 0.00166 0.00000 0.04893 0.04893 0.92839 D54 3.00277 0.00164 0.00000 0.04368 0.04369 3.04645 D55 1.12360 0.00041 0.00000 0.00497 0.00497 1.12857 D56 -3.11952 0.00029 0.00000 0.00936 0.00931 -3.11020 D57 -0.99621 0.00027 0.00000 0.00411 0.00407 -0.99214 D58 -3.13325 -0.00017 0.00000 -0.01242 -0.01230 3.13763 D59 1.10967 -0.00006 0.00000 -0.01666 -0.01649 1.09317 D60 -1.01349 -0.00004 0.00000 -0.01157 -0.01140 -1.02489 D61 -1.12480 -0.00040 0.00000 -0.00446 -0.00446 -1.12926 D62 3.11812 -0.00028 0.00000 -0.00871 -0.00866 3.10947 D63 0.99497 -0.00027 0.00000 -0.00361 -0.00357 0.99140 D64 1.15945 -0.00177 0.00000 -0.04403 -0.04408 1.11537 D65 -0.88081 -0.00165 0.00000 -0.04827 -0.04828 -0.92909 D66 -3.00396 -0.00164 0.00000 -0.04318 -0.04319 -3.04715 D67 2.75886 -0.00062 0.00000 0.03703 0.03705 2.79591 D68 -0.60125 -0.00131 0.00000 0.01078 0.01076 -0.59049 D69 -1.78052 0.00042 0.00000 0.02852 0.02847 -1.75205 D70 1.14256 -0.00027 0.00000 0.00227 0.00217 1.14474 D71 0.03848 0.00110 0.00000 0.04561 0.04555 0.08403 D72 2.96155 0.00041 0.00000 0.01936 0.01926 2.98081 D73 0.60088 0.00131 0.00000 -0.01045 -0.01043 0.59046 D74 -2.75925 0.00062 0.00000 -0.03661 -0.03663 -2.79588 D75 -1.14260 0.00027 0.00000 -0.00227 -0.00217 -1.14477 D76 1.78046 -0.00042 0.00000 -0.02843 -0.02838 1.75208 D77 -2.96140 -0.00041 0.00000 -0.01954 -0.01944 -2.98083 D78 -0.03835 -0.00110 0.00000 -0.04570 -0.04564 -0.08399 D79 0.00034 0.00000 0.00000 -0.00019 -0.00019 0.00014 D80 -2.92363 0.00070 0.00000 0.02615 0.02623 -2.89740 D81 2.92434 -0.00071 0.00000 -0.02664 -0.02671 2.89763 D82 0.00037 -0.00001 0.00000 -0.00029 -0.00029 0.00008 Item Value Threshold Converged? Maximum Force 0.003751 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.229535 0.001800 NO RMS Displacement 0.038142 0.001200 NO Predicted change in Energy=-1.017202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.820282 1.148947 -0.267120 2 8 0 1.820228 -1.148787 -0.267197 3 6 0 -2.109836 0.779107 -0.578060 4 1 0 -3.094044 1.137710 -0.249469 5 1 0 -1.981733 1.174158 -1.593896 6 6 0 -2.109878 -0.778227 -0.578872 7 1 0 -1.981465 -1.172239 -1.595076 8 1 0 -3.094217 -1.137113 -0.250985 9 6 0 2.493876 0.000052 0.237302 10 1 0 3.537604 0.000051 -0.110071 11 1 0 2.460997 0.000004 1.334171 12 6 0 0.703683 -0.691206 -0.955922 13 1 0 0.337598 -1.344454 -1.734079 14 6 0 0.703658 0.691434 -0.955761 15 1 0 0.337342 1.344853 -1.733663 16 6 0 -1.066457 -1.365742 0.348432 17 1 0 -0.926228 -2.443048 0.286868 18 6 0 -1.066074 1.365568 0.349521 19 1 0 -0.925433 2.442865 0.288784 20 6 0 -0.711058 -0.705902 1.511574 21 1 0 -0.226096 -1.247263 2.319479 22 6 0 -0.710777 0.704683 1.512102 23 1 0 -0.225531 1.245237 2.320380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.297734 0.000000 3 C 3.959709 4.388486 0.000000 4 H 4.914371 5.420189 1.097831 0.000000 5 H 4.026946 4.648775 1.097451 1.745293 0.000000 6 C 4.388320 3.959822 1.557334 2.178968 2.204201 7 H 4.648081 4.026994 2.204213 2.895576 2.346397 8 H 5.420206 4.914485 2.178965 2.274824 2.895342 9 C 1.424124 1.424132 4.739821 5.723291 4.976232 10 H 2.072153 2.072172 5.720097 6.729966 5.834667 11 H 2.072370 2.072362 5.015589 5.887339 5.448859 12 C 2.259958 1.389386 3.196950 4.273960 3.331374 13 H 3.250750 2.094808 3.440323 4.487913 3.426711 14 C 1.389387 2.259926 2.840086 3.888515 2.802064 15 H 2.094813 3.250802 2.764808 3.744349 2.329545 16 C 3.877606 2.959564 2.558790 3.276563 3.325878 17 H 4.555508 3.086280 3.539959 4.220060 4.211358 18 C 2.959429 3.877249 1.514523 2.126822 2.156836 19 H 3.085807 4.554967 2.218630 2.587667 2.503971 20 C 3.607201 3.125313 2.920343 3.489813 3.846191 21 H 4.076761 3.299702 4.006293 4.529096 4.925449 22 C 3.125582 3.606555 2.516283 2.995097 3.388652 23 H 3.299967 4.075787 3.488386 3.852797 4.290787 6 7 8 9 10 6 C 0.000000 7 H 1.097455 0.000000 8 H 1.097830 1.745289 0.000000 9 C 4.739875 4.975997 5.723491 0.000000 10 H 5.720100 5.834348 6.730085 1.100016 0.000000 11 H 5.015802 5.448863 5.887797 1.097362 1.801365 12 C 2.840047 2.801772 3.888420 2.259737 3.037171 13 H 2.765006 2.329599 3.744317 3.216143 3.832119 14 C 3.196551 3.330448 4.273657 2.259710 3.037178 15 H 3.439462 3.425175 4.487102 3.216183 3.832260 16 C 1.514528 2.156828 2.126824 3.814933 4.824209 17 H 2.218594 2.504035 2.587455 4.203368 5.104125 18 C 2.558768 3.325637 3.276795 3.814508 4.823868 19 H 3.539939 4.211070 4.220334 4.202578 5.103441 20 C 2.516325 3.388610 2.995330 3.520475 4.602089 21 H 3.488419 4.290768 3.852990 3.645477 4.650155 22 C 2.920390 3.846043 3.490197 3.520145 4.601813 23 H 4.006349 4.925271 4.529555 3.644843 4.649598 11 12 13 14 15 11 H 0.000000 12 C 2.968240 0.000000 13 H 3.966176 1.079944 0.000000 14 C 2.968182 1.382641 2.210118 0.000000 15 H 3.966123 2.210118 2.689307 1.079942 0.000000 16 C 3.908947 2.299942 2.511708 3.011013 3.695010 17 H 4.305652 2.696310 2.624575 3.745081 4.475192 18 C 3.908264 3.011069 3.695389 2.300036 2.511903 19 H 4.304452 3.745092 4.475601 2.696356 2.624980 20 C 3.254490 2.844335 3.470114 3.168866 3.979485 21 H 3.122014 3.449919 4.093719 3.917931 4.844015 22 C 3.253979 3.168651 3.979415 2.844494 3.470354 23 H 3.121001 3.917577 4.843785 3.450100 4.094144 16 17 18 19 20 16 C 0.000000 17 H 1.088137 0.000000 18 C 2.731310 3.811697 0.000000 19 H 3.811683 4.885913 1.088135 0.000000 20 C 1.383689 2.136323 2.401539 3.384657 0.000000 21 H 2.145989 2.459999 3.378340 4.269641 1.086725 22 C 2.401520 3.384646 1.383690 2.136319 1.410586 23 H 3.378305 4.269612 2.145991 2.459991 2.167221 21 22 23 21 H 0.000000 22 C 2.167226 0.000000 23 H 2.492500 1.086727 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 8 0 -1.829804 -1.148905 -0.185158 2 8 0 -1.829725 1.148830 -0.185085 3 6 0 2.081222 -0.779080 -0.681539 4 1 0 3.079861 -1.137713 -0.399872 5 1 0 1.905230 -1.174061 -1.690209 6 6 0 2.081246 0.778255 -0.682248 7 1 0 1.904935 1.172336 -1.691219 8 1 0 3.079990 1.137110 -0.401244 9 6 0 -2.478782 -0.000037 0.350623 10 1 0 -3.537766 -0.000004 0.052986 11 1 0 -2.394080 -0.000063 1.444711 12 6 0 -0.746997 0.691285 -0.925859 13 1 0 -0.418104 1.344581 -1.720411 14 6 0 -0.746981 -0.691356 -0.925792 15 1 0 -0.417862 -1.344726 -1.720186 16 6 0 1.082841 1.365717 0.293390 17 1 0 0.939871 2.443028 0.238596 18 6 0 1.082476 -1.365593 0.294314 19 1 0 0.939107 -2.442884 0.240223 20 6 0 0.782824 0.705803 1.471990 21 1 0 0.336608 1.247114 2.301956 22 6 0 0.782551 -0.704783 1.472437 23 1 0 0.336056 -1.245386 2.302717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276541 1.0080703 0.9403782 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7181661977 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.000054 -0.009879 0.000001 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508000235 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D+02 6.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.03D+01 9.57D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-01 9.54D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.99D-04 4.32D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-06 1.28D-04. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.80D-10 3.54D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.08D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 8.23D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.82 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. Calling FoFJK, ICntrl= 100127 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 8 0.000222658 0.000001685 0.000143445 2 8 0.000221254 -0.000002668 0.000142123 3 6 -0.000281028 0.000087114 0.000112849 4 1 -0.000020558 0.000033750 -0.000059635 5 1 0.000072154 -0.000027959 0.000011730 6 6 -0.000280769 -0.000088203 0.000111715 7 1 0.000072711 0.000027839 0.000011968 8 1 -0.000020603 -0.000033841 -0.000060729 9 6 0.000290561 0.000000284 -0.000213873 10 1 0.000035472 -0.000000174 -0.000074891 11 1 0.000220037 -0.000000066 -0.000093765 12 6 -0.000187748 -0.000720945 0.000326644 13 1 0.000065410 0.000280099 -0.000367048 14 6 -0.000189828 0.000721957 0.000333364 15 1 0.000069668 -0.000278678 -0.000367648 16 6 0.000312404 -0.000004881 -0.000569850 17 1 -0.000158574 -0.000035330 0.000247028 18 6 0.000315569 0.000001643 -0.000568894 19 1 -0.000159745 0.000034995 0.000244820 20 6 -0.000383692 0.000249043 0.000377096 21 1 0.000085444 0.000017522 -0.000030744 22 6 -0.000384338 -0.000245877 0.000373987 23 1 0.000083540 -0.000017311 -0.000029693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721957 RMS 0.000242444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000449040 RMS 0.000140157 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03109 0.00051 0.00054 0.00342 0.00445 Eigenvalues --- 0.01308 0.01341 0.01423 0.01611 0.01971 Eigenvalues --- 0.02117 0.02358 0.02493 0.02884 0.02933 Eigenvalues --- 0.03451 0.03971 0.04124 0.04413 0.04571 Eigenvalues --- 0.04892 0.05125 0.05356 0.05378 0.07045 Eigenvalues --- 0.07239 0.08051 0.08270 0.08379 0.09013 Eigenvalues --- 0.09832 0.10292 0.10323 0.11574 0.11655 Eigenvalues --- 0.11742 0.12993 0.14219 0.18037 0.19127 Eigenvalues --- 0.24260 0.25414 0.26571 0.27826 0.28740 Eigenvalues --- 0.31693 0.31984 0.32368 0.33059 0.33101 Eigenvalues --- 0.33376 0.33668 0.34258 0.35369 0.35377 Eigenvalues --- 0.35663 0.35812 0.37284 0.37286 0.41304 Eigenvalues --- 0.42176 0.43426 0.43944 Eigenvectors required to have negative eigenvalues: R16 R18 D43 D41 D10 1 0.57259 0.57258 -0.17060 0.17050 0.14470 D5 D73 D68 D33 D30 1 -0.14463 -0.11938 0.11938 -0.11363 0.11362 RFO step: Lambda0=1.220077789D-06 Lambda=-2.44664187D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04871873 RMS(Int)= 0.00273891 Iteration 2 RMS(Cart)= 0.00328975 RMS(Int)= 0.00080717 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00080717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69121 0.00008 0.00000 -0.00116 -0.00130 2.68991 R2 2.62556 0.00037 0.00000 -0.00044 -0.00038 2.62518 R3 2.69122 0.00008 0.00000 -0.00118 -0.00132 2.68990 R4 2.62556 0.00037 0.00000 -0.00044 -0.00038 2.62518 R5 2.07460 0.00001 0.00000 0.00004 0.00004 2.07464 R6 2.07388 -0.00001 0.00000 0.00015 0.00015 2.07404 R7 2.94294 0.00000 0.00000 -0.00015 0.00032 2.94326 R8 2.86203 0.00008 0.00000 -0.00004 0.00014 2.86217 R9 2.07389 -0.00001 0.00000 0.00015 0.00015 2.07404 R10 2.07460 0.00001 0.00000 0.00004 0.00004 2.07464 R11 2.86204 0.00008 0.00000 -0.00005 0.00013 2.86217 R12 2.07873 0.00006 0.00000 0.00543 0.00543 2.08416 R13 2.07371 -0.00010 0.00000 -0.00210 -0.00210 2.07162 R14 2.04080 0.00007 0.00000 0.00102 0.00102 2.04182 R15 2.61281 0.00044 0.00000 -0.00029 -0.00032 2.61250 R16 4.34626 0.00034 0.00000 0.00281 0.00275 4.34902 R17 2.04079 0.00007 0.00000 0.00102 0.00102 2.04182 R18 4.34644 0.00034 0.00000 0.00258 0.00252 4.34896 R19 2.05628 0.00000 0.00000 0.00020 0.00020 2.05648 R20 2.61479 0.00027 0.00000 -0.00045 -0.00058 2.61422 R21 2.05628 0.00000 0.00000 0.00021 0.00021 2.05648 R22 2.61480 0.00026 0.00000 -0.00045 -0.00058 2.61422 R23 2.05361 0.00001 0.00000 -0.00028 -0.00028 2.05333 R24 2.66562 -0.00015 0.00000 0.00027 0.00000 2.66562 R25 2.05362 0.00001 0.00000 -0.00029 -0.00029 2.05333 A1 1.86506 0.00017 0.00000 0.00619 0.00062 1.86568 A2 1.86509 0.00017 0.00000 0.00617 0.00060 1.86568 A3 1.83808 0.00000 0.00000 -0.00017 -0.00018 1.83790 A4 1.90369 -0.00001 0.00000 0.00145 0.00142 1.90511 A5 1.88393 0.00004 0.00000 0.00131 0.00133 1.88526 A6 1.93852 0.00001 0.00000 -0.00110 -0.00103 1.93749 A7 1.92525 -0.00004 0.00000 -0.00155 -0.00153 1.92372 A8 1.96878 0.00000 0.00000 0.00016 0.00008 1.96887 A9 1.93853 0.00001 0.00000 -0.00111 -0.00104 1.93749 A10 1.90368 -0.00001 0.00000 0.00145 0.00143 1.90511 A11 1.96880 0.00000 0.00000 0.00015 0.00007 1.96887 A12 1.83807 0.00000 0.00000 -0.00016 -0.00017 1.83790 A13 1.92523 -0.00004 0.00000 -0.00154 -0.00151 1.92371 A14 1.88393 0.00004 0.00000 0.00132 0.00134 1.88527 A15 1.87715 -0.00007 0.00000 0.00418 -0.00019 1.87695 A16 1.91445 0.00002 0.00000 0.00228 0.00329 1.91774 A17 1.91761 0.00006 0.00000 -0.00310 -0.00194 1.91567 A18 1.91447 0.00002 0.00000 0.00226 0.00327 1.91775 A19 1.91759 0.00006 0.00000 -0.00309 -0.00193 1.91566 A20 1.92205 -0.00008 0.00000 -0.00236 -0.00243 1.91962 A21 2.01571 0.00005 0.00000 0.00811 0.00890 2.02461 A22 1.90636 -0.00013 0.00000 0.00109 -0.00036 1.90600 A23 1.81398 0.00045 0.00000 -0.01234 -0.01149 1.80248 A24 2.22052 -0.00010 0.00000 -0.00482 -0.00441 2.21611 A25 1.54113 0.00000 0.00000 0.00367 0.00350 1.54463 A26 1.86837 -0.00007 0.00000 -0.00010 -0.00007 1.86831 A27 1.90639 -0.00013 0.00000 0.00106 -0.00039 1.90600 A28 2.01572 0.00005 0.00000 0.00809 0.00888 2.02460 A29 1.81377 0.00045 0.00000 -0.01215 -0.01130 1.80246 A30 2.22053 -0.00010 0.00000 -0.00484 -0.00443 2.21610 A31 1.86834 -0.00007 0.00000 -0.00006 -0.00003 1.86831 A32 1.54125 0.00000 0.00000 0.00359 0.00341 1.54466 A33 1.64009 -0.00003 0.00000 0.00281 0.00255 1.64263 A34 2.02439 0.00000 0.00000 -0.00031 -0.00009 2.02431 A35 2.10209 -0.00006 0.00000 0.00196 0.00190 2.10399 A36 1.73057 0.00001 0.00000 0.00528 0.00532 1.73589 A37 1.71044 0.00019 0.00000 -0.00634 -0.00614 1.70430 A38 2.07897 -0.00002 0.00000 -0.00221 -0.00237 2.07660 A39 1.64006 -0.00003 0.00000 0.00287 0.00261 1.64266 A40 2.02445 0.00000 0.00000 -0.00037 -0.00014 2.02431 A41 2.10204 -0.00006 0.00000 0.00200 0.00194 2.10398 A42 1.73053 0.00001 0.00000 0.00530 0.00534 1.73587 A43 1.71051 0.00019 0.00000 -0.00638 -0.00619 1.70432 A44 2.07896 -0.00002 0.00000 -0.00221 -0.00237 2.07660 A45 2.09671 0.00001 0.00000 -0.00004 -0.00010 2.09660 A46 2.06830 -0.00001 0.00000 0.00019 0.00031 2.06862 A47 2.09185 -0.00001 0.00000 -0.00033 -0.00042 2.09143 A48 2.06833 0.00000 0.00000 0.00016 0.00029 2.06861 A49 2.09670 0.00001 0.00000 -0.00004 -0.00010 2.09661 A50 2.09184 -0.00001 0.00000 -0.00032 -0.00041 2.09143 D1 0.08896 -0.00011 0.00000 -0.17541 -0.17525 -0.08629 D2 2.17018 -0.00012 0.00000 -0.16895 -0.16956 2.00062 D3 -1.99780 -0.00017 0.00000 -0.17240 -0.17171 -2.16951 D4 -0.05573 0.00007 0.00000 0.10973 0.10967 0.05394 D5 -2.69430 0.00040 0.00000 0.10452 0.10469 -2.58961 D6 1.93352 0.00015 0.00000 0.10414 0.10396 2.03748 D7 -0.08886 0.00011 0.00000 0.17533 0.17517 0.08631 D8 -2.17007 0.00012 0.00000 0.16887 0.16947 -2.00060 D9 1.99790 0.00017 0.00000 0.17232 0.17162 2.16953 D10 2.69396 -0.00040 0.00000 -0.10420 -0.10437 2.58959 D11 0.05547 -0.00007 0.00000 -0.10952 -0.10946 -0.05399 D12 -1.93390 -0.00016 0.00000 -0.10381 -0.10363 -2.03753 D13 2.01859 0.00000 0.00000 -0.00020 -0.00019 2.01839 D14 0.00034 0.00000 0.00000 -0.00024 -0.00024 0.00010 D15 -2.09284 -0.00004 0.00000 -0.00298 -0.00295 -2.09578 D16 0.00033 0.00000 0.00000 -0.00023 -0.00023 0.00010 D17 -2.01792 0.00000 0.00000 -0.00027 -0.00028 -2.01820 D18 2.17209 -0.00005 0.00000 -0.00301 -0.00299 2.16910 D19 -2.17144 0.00005 0.00000 0.00254 0.00252 -2.16892 D20 2.09350 0.00004 0.00000 0.00251 0.00247 2.09597 D21 0.00033 0.00000 0.00000 -0.00024 -0.00024 0.00009 D22 -2.96351 0.00010 0.00000 0.00166 0.00171 -2.96180 D23 -1.17991 0.00010 0.00000 0.00905 0.00905 -1.17087 D24 1.54480 -0.00010 0.00000 0.00702 0.00701 1.55181 D25 -0.96384 0.00010 0.00000 0.00137 0.00143 -0.96241 D26 0.81975 0.00010 0.00000 0.00876 0.00877 0.82852 D27 -2.73872 -0.00010 0.00000 0.00673 0.00673 -2.73199 D28 1.21517 0.00009 0.00000 -0.00114 -0.00103 1.21414 D29 2.99877 0.00008 0.00000 0.00624 0.00630 3.00508 D30 -0.55970 -0.00011 0.00000 0.00422 0.00426 -0.55544 D31 -1.21557 -0.00009 0.00000 0.00145 0.00134 -1.21423 D32 -2.99922 -0.00008 0.00000 -0.00589 -0.00595 -3.00517 D33 0.55925 0.00011 0.00000 -0.00390 -0.00395 0.55531 D34 0.96346 -0.00010 0.00000 -0.00108 -0.00114 0.96232 D35 -0.82019 -0.00010 0.00000 -0.00842 -0.00843 -0.82862 D36 2.73829 0.00010 0.00000 -0.00643 -0.00643 2.73186 D37 2.96310 -0.00010 0.00000 -0.00135 -0.00140 2.96170 D38 1.17945 -0.00010 0.00000 -0.00869 -0.00869 1.17076 D39 -1.54526 0.00010 0.00000 -0.00670 -0.00669 -1.55195 D40 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00003 D41 2.56359 -0.00032 0.00000 0.01097 0.01066 2.57425 D42 -1.95338 -0.00042 0.00000 0.01348 0.01315 -1.94023 D43 -2.56316 0.00032 0.00000 -0.01136 -0.01106 -2.57422 D44 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00001 D45 1.76648 -0.00010 0.00000 0.00225 0.00222 1.76870 D46 1.95394 0.00042 0.00000 -0.01397 -0.01364 1.94031 D47 -1.76581 0.00010 0.00000 -0.00287 -0.00284 -1.76865 D48 0.00040 0.00000 0.00000 -0.00036 -0.00036 0.00004 D49 -3.13826 0.00005 0.00000 -0.00536 -0.00637 3.13856 D50 -1.09385 0.00005 0.00000 -0.00422 -0.00502 -1.09887 D51 1.02421 0.00008 0.00000 -0.00688 -0.00781 1.01640 D52 -1.11602 0.00014 0.00000 0.00291 0.00271 -1.11331 D53 0.92839 0.00014 0.00000 0.00405 0.00405 0.93244 D54 3.04645 0.00018 0.00000 0.00138 0.00127 3.04772 D55 1.12857 0.00002 0.00000 -0.00089 -0.00072 1.12785 D56 -3.11020 0.00002 0.00000 0.00024 0.00062 -3.10958 D57 -0.99214 0.00006 0.00000 -0.00242 -0.00216 -0.99430 D58 3.13763 -0.00005 0.00000 0.00591 0.00692 -3.13863 D59 1.09317 -0.00005 0.00000 0.00482 0.00562 1.09880 D60 -1.02489 -0.00008 0.00000 0.00748 0.00841 -1.01648 D61 -1.12926 -0.00002 0.00000 0.00152 0.00134 -1.12792 D62 3.10947 -0.00002 0.00000 0.00042 0.00004 3.10950 D63 0.99140 -0.00006 0.00000 0.00309 0.00283 0.99423 D64 1.11537 -0.00014 0.00000 -0.00233 -0.00213 1.11325 D65 -0.92909 -0.00014 0.00000 -0.00343 -0.00343 -0.93252 D66 -3.04715 -0.00018 0.00000 -0.00076 -0.00064 -3.04779 D67 2.79591 -0.00006 0.00000 0.00526 0.00533 2.80124 D68 -0.59049 -0.00012 0.00000 0.00435 0.00433 -0.58616 D69 -1.75205 0.00002 0.00000 0.00514 0.00499 -1.74706 D70 1.14474 -0.00004 0.00000 0.00423 0.00400 1.14873 D71 0.08403 0.00014 0.00000 0.00683 0.00682 0.09084 D72 2.98081 0.00008 0.00000 0.00592 0.00582 2.98663 D73 0.59046 0.00012 0.00000 -0.00429 -0.00428 0.58618 D74 -2.79588 0.00006 0.00000 -0.00526 -0.00533 -2.80121 D75 -1.14477 0.00004 0.00000 -0.00422 -0.00399 -1.14876 D76 1.75208 -0.00002 0.00000 -0.00519 -0.00504 1.74704 D77 -2.98083 -0.00008 0.00000 -0.00591 -0.00581 -2.98665 D78 -0.08399 -0.00014 0.00000 -0.00688 -0.00686 -0.09085 D79 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D80 -2.89740 0.00006 0.00000 0.00080 0.00088 -2.89653 D81 2.89763 -0.00006 0.00000 -0.00099 -0.00107 2.89655 D82 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.380413 0.001800 NO RMS Displacement 0.048498 0.001200 NO Predicted change in Energy=-1.520274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.802121 1.148226 -0.192476 2 8 0 1.802009 -1.148229 -0.193210 3 6 0 -2.115510 0.779097 -0.591481 4 1 0 -3.105425 1.139245 -0.282230 5 1 0 -1.967615 1.172981 -1.605167 6 6 0 -2.115573 -0.778409 -0.592086 7 1 0 -1.967612 -1.171520 -1.606064 8 1 0 -3.105547 -1.138718 -0.283214 9 6 0 2.541091 -0.000168 0.209133 10 1 0 3.529522 -0.000057 -0.280119 11 1 0 2.662303 -0.000526 1.298663 12 6 0 0.708758 -0.690955 -0.918153 13 1 0 0.358460 -1.340530 -1.707322 14 6 0 0.708814 0.691518 -0.917691 15 1 0 0.358563 1.341641 -1.706429 16 6 0 -1.087536 -1.365938 0.352346 17 1 0 -0.950570 -2.444117 0.297149 18 6 0 -1.087341 1.365807 0.353317 19 1 0 -0.950220 2.444005 0.298884 20 6 0 -0.746233 -0.705796 1.519169 21 1 0 -0.270052 -1.246615 2.332439 22 6 0 -0.746121 0.704789 1.519668 23 1 0 -0.269846 1.244956 2.333317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.296454 0.000000 3 C 3.955160 4.384080 0.000000 4 H 4.908375 5.415105 1.097850 0.000000 5 H 4.025819 4.646687 1.097532 1.745254 0.000000 6 C 4.384054 3.955163 1.557506 2.180186 2.203667 7 H 4.646541 4.025760 2.203669 2.895995 2.344501 8 H 5.415123 4.908390 2.180187 2.277963 2.895929 9 C 1.423437 1.423434 4.788754 5.781249 4.999639 10 H 2.076089 2.076091 5.707049 6.732052 5.774970 11 H 2.069550 2.069544 5.196917 6.088102 5.589766 12 C 2.259344 1.389187 3.200665 4.278086 3.333049 13 H 3.251587 2.100797 3.443609 4.492067 3.426193 14 C 1.389186 2.259339 2.844449 3.892646 2.804942 15 H 2.100791 3.251587 2.771389 3.750802 2.334481 16 C 3.868846 2.948643 2.559046 3.278796 3.324531 17 H 4.552138 3.081634 3.540601 4.221322 4.211483 18 C 2.948597 3.868774 1.514596 2.127889 2.155857 19 H 3.081535 4.552039 2.218687 2.585537 2.505196 20 C 3.586256 3.101858 2.921415 3.494996 3.844873 21 H 4.050229 3.268336 4.007310 4.535214 4.923506 22 C 3.101872 3.586166 2.517478 3.000317 3.387602 23 H 3.268337 4.050092 3.489691 3.859115 4.289435 6 7 8 9 10 6 C 0.000000 7 H 1.097533 0.000000 8 H 1.097850 1.745251 0.000000 9 C 4.788750 4.999541 5.781282 0.000000 10 H 5.707035 5.774854 6.732065 1.102889 0.000000 11 H 5.196934 5.589703 6.088178 1.096252 1.801284 12 C 2.844435 2.804839 3.892629 2.259514 2.973405 13 H 2.771384 2.334401 3.750754 3.198945 3.726850 14 C 3.200604 3.332871 4.278046 2.259513 2.973409 15 H 3.443504 3.425951 4.491968 3.198946 3.726861 16 C 1.514596 2.155852 2.127895 3.879790 4.856219 17 H 2.218683 2.505214 2.585501 4.262901 5.135941 18 C 2.559045 3.324467 3.278868 3.879716 4.856156 19 H 3.540597 4.211405 4.221395 4.262779 5.135831 20 C 2.517491 3.387586 3.000395 3.608408 4.692290 21 H 3.489701 4.289424 3.859187 3.736922 4.776623 22 C 2.921434 3.844837 3.495110 3.608356 4.692245 23 H 4.007330 4.923463 4.535343 3.736824 4.776536 11 12 13 14 15 11 H 0.000000 12 C 3.034354 0.000000 13 H 4.017368 1.080483 0.000000 14 C 3.034348 1.382473 2.208050 0.000000 15 H 4.017363 2.208045 2.682171 1.080483 0.000000 16 C 4.101360 2.301400 2.516700 3.012141 3.696044 17 H 4.475155 2.702574 2.636165 3.749880 4.478852 18 C 4.101265 3.012122 3.696057 2.301370 2.516699 19 H 4.474998 3.749848 4.478863 2.702528 2.636171 20 C 3.487713 2.838619 3.468930 3.163532 3.977066 21 H 3.349647 3.439939 4.089440 3.908694 4.838045 22 C 3.487645 3.163502 3.977046 2.838615 3.468949 23 H 3.349511 3.908641 4.838002 3.439930 4.089473 16 17 18 19 20 16 C 0.000000 17 H 1.088245 0.000000 18 C 2.731746 3.812792 0.000000 19 H 3.812792 4.888122 1.088244 0.000000 20 C 1.383384 2.134677 2.401480 3.384073 0.000000 21 H 2.145528 2.457544 3.377816 4.268331 1.086574 22 C 2.401482 3.384074 1.383384 2.134676 1.410585 23 H 3.377814 4.268328 2.145531 2.457548 2.166844 21 22 23 21 H 0.000000 22 C 2.166845 0.000000 23 H 2.491571 1.086574 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 8 0 -1.814807 -1.148228 -0.142648 2 8 0 -1.814791 1.148226 -0.142644 3 6 0 2.084527 -0.778807 -0.692205 4 1 0 3.085635 -1.139013 -0.421447 5 1 0 1.897691 -1.172372 -1.699566 6 6 0 2.084521 0.778699 -0.692309 7 1 0 1.897585 1.172130 -1.699704 8 1 0 3.085652 1.138950 -0.421699 9 6 0 -2.537786 0.000005 0.287510 10 1 0 -3.544336 0.000010 -0.163290 11 1 0 -2.616922 0.000008 1.380902 12 6 0 -0.750274 0.691231 -0.909326 13 1 0 -0.430667 1.341075 -1.711197 14 6 0 -0.750272 -0.691242 -0.909308 15 1 0 -0.430656 -1.341097 -1.711167 16 6 0 1.093624 1.365881 0.291227 17 1 0 0.954601 2.444072 0.241697 18 6 0 1.093548 -1.365864 0.291322 19 1 0 0.954462 -2.444050 0.241866 20 6 0 0.797559 0.705350 1.470122 21 1 0 0.353054 1.245887 2.301313 22 6 0 0.797507 -0.705235 1.470170 23 1 0 0.352956 -1.245684 2.301393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9397178 1.0019592 0.9323845 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1598465881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000032 -0.000018 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508197940 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D+02 6.72D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.00D+01 9.54D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.94D-01 9.12D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.28D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-06 1.24D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.66D-10 3.61D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.63D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 9.07D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 102.26 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. Calling FoFJK, ICntrl= 100127 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 8 0.000541774 0.000169522 0.000765255 2 8 0.000540216 -0.000171477 0.000763292 3 6 0.000038116 -0.000075539 0.000000075 4 1 0.000018037 -0.000000704 0.000017706 5 1 0.000007279 -0.000018731 0.000013392 6 6 0.000038030 0.000074958 0.000000122 7 1 0.000006985 0.000018693 0.000013369 8 1 0.000017966 0.000000864 0.000017802 9 6 0.000025278 0.000001105 -0.000303451 10 1 -0.000259084 0.000000026 -0.000241883 11 1 -0.000180110 0.000000306 -0.000214756 12 6 -0.000247075 -0.000242606 -0.000389142 13 1 -0.000031961 0.000011629 -0.000026960 14 6 -0.000248647 0.000242872 -0.000390613 15 1 -0.000032062 -0.000011555 -0.000027252 16 6 -0.000008386 -0.000052280 -0.000043386 17 1 -0.000023304 0.000004818 -0.000016751 18 6 -0.000008151 0.000052959 -0.000042881 19 1 -0.000023515 -0.000004617 -0.000016895 20 6 -0.000099061 -0.000024049 0.000078537 21 1 0.000013572 0.000000608 -0.000017227 22 6 -0.000099473 0.000023667 0.000078825 23 1 0.000013577 -0.000000468 -0.000017174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765255 RMS 0.000198513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000517311 RMS 0.000102376 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03071 -0.00019 0.00058 0.00348 0.00446 Eigenvalues --- 0.01304 0.01334 0.01421 0.01614 0.01934 Eigenvalues --- 0.02116 0.02344 0.02475 0.02890 0.02934 Eigenvalues --- 0.03454 0.03964 0.04131 0.04412 0.04558 Eigenvalues --- 0.04903 0.05115 0.05333 0.05351 0.07045 Eigenvalues --- 0.07238 0.08072 0.08274 0.08386 0.09002 Eigenvalues --- 0.09797 0.10291 0.10436 0.11651 0.11688 Eigenvalues --- 0.11755 0.12944 0.14188 0.18073 0.19153 Eigenvalues --- 0.24275 0.25412 0.26646 0.27838 0.28670 Eigenvalues --- 0.31331 0.31974 0.32357 0.33052 0.33104 Eigenvalues --- 0.33394 0.33741 0.34275 0.35345 0.35352 Eigenvalues --- 0.35704 0.35851 0.37124 0.37133 0.41142 Eigenvalues --- 0.42236 0.43420 0.44030 Eigenvectors required to have negative eigenvalues: R18 R16 D43 D41 D10 1 0.57189 0.57187 -0.17090 0.17089 0.14689 D5 D73 D68 D33 D30 1 -0.14688 -0.11974 0.11974 -0.11399 0.11399 RFO step: Lambda0=4.940618591D-10 Lambda=-4.86019789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897628 RMS(Int)= 0.02761295 Iteration 2 RMS(Cart)= 0.03683022 RMS(Int)= 0.00379498 Iteration 3 RMS(Cart)= 0.00192718 RMS(Int)= 0.00336782 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00336782 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00336782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68991 -0.00021 0.00000 -0.00647 -0.00705 2.68285 R2 2.62518 0.00052 0.00000 0.00674 0.00697 2.63215 R3 2.68990 -0.00021 0.00000 -0.00647 -0.00705 2.68285 R4 2.62518 0.00052 0.00000 0.00673 0.00697 2.63215 R5 2.07464 -0.00001 0.00000 -0.00004 -0.00004 2.07460 R6 2.07404 -0.00002 0.00000 0.00007 0.00007 2.07411 R7 2.94326 -0.00006 0.00000 -0.00120 0.00078 2.94404 R8 2.86217 -0.00005 0.00000 -0.00078 -0.00002 2.86215 R9 2.07404 -0.00002 0.00000 0.00007 0.00007 2.07411 R10 2.07464 -0.00001 0.00000 -0.00004 -0.00004 2.07460 R11 2.86217 -0.00005 0.00000 -0.00078 -0.00002 2.86215 R12 2.08416 -0.00013 0.00000 0.00815 0.00815 2.09231 R13 2.07162 -0.00023 0.00000 -0.00692 -0.00692 2.06469 R14 2.04182 0.00002 0.00000 0.00143 0.00143 2.04324 R15 2.61250 0.00037 0.00000 0.00244 0.00206 2.61455 R16 4.34902 0.00005 0.00000 -0.01609 -0.01642 4.33259 R17 2.04182 0.00002 0.00000 0.00143 0.00143 2.04324 R18 4.34896 0.00005 0.00000 -0.01606 -0.01639 4.33257 R19 2.05648 -0.00001 0.00000 0.00016 0.00016 2.05664 R20 2.61422 0.00005 0.00000 -0.00071 -0.00112 2.61310 R21 2.05648 -0.00001 0.00000 0.00016 0.00016 2.05664 R22 2.61422 0.00005 0.00000 -0.00071 -0.00112 2.61310 R23 2.05333 -0.00001 0.00000 -0.00079 -0.00079 2.05254 R24 2.66562 0.00006 0.00000 -0.00004 -0.00090 2.66472 R25 2.05333 -0.00001 0.00000 -0.00079 -0.00079 2.05254 A1 1.86568 -0.00020 0.00000 -0.01335 -0.03599 1.82969 A2 1.86568 -0.00020 0.00000 -0.01335 -0.03599 1.82969 A3 1.83790 0.00001 0.00000 0.00010 0.00006 1.83796 A4 1.90511 -0.00002 0.00000 0.00115 0.00107 1.90618 A5 1.88526 -0.00002 0.00000 0.00066 0.00074 1.88600 A6 1.93749 -0.00001 0.00000 -0.00057 -0.00034 1.93715 A7 1.92372 -0.00001 0.00000 -0.00137 -0.00130 1.92242 A8 1.96887 0.00004 0.00000 0.00010 -0.00015 1.96872 A9 1.93749 -0.00001 0.00000 -0.00057 -0.00034 1.93715 A10 1.90511 -0.00002 0.00000 0.00115 0.00107 1.90618 A11 1.96887 0.00004 0.00000 0.00010 -0.00015 1.96872 A12 1.83790 0.00001 0.00000 0.00010 0.00006 1.83796 A13 1.92371 -0.00001 0.00000 -0.00137 -0.00129 1.92242 A14 1.88527 -0.00002 0.00000 0.00066 0.00074 1.88601 A15 1.87695 0.00049 0.00000 -0.00179 -0.02043 1.85653 A16 1.91774 -0.00016 0.00000 0.00364 0.00773 1.92547 A17 1.91567 -0.00021 0.00000 -0.00658 -0.00147 1.91420 A18 1.91775 -0.00016 0.00000 0.00363 0.00772 1.92547 A19 1.91566 -0.00021 0.00000 -0.00657 -0.00146 1.91420 A20 1.91962 0.00025 0.00000 0.00740 0.00713 1.92676 A21 2.02461 0.00003 0.00000 0.01712 0.02026 2.04487 A22 1.90600 -0.00005 0.00000 -0.00406 -0.01016 1.89583 A23 1.80248 0.00010 0.00000 -0.03089 -0.02709 1.77540 A24 2.21611 0.00002 0.00000 0.00178 0.00303 2.21914 A25 1.54463 -0.00003 0.00000 0.00191 0.00147 1.54610 A26 1.86831 -0.00004 0.00000 0.00069 0.00091 1.86922 A27 1.90600 -0.00005 0.00000 -0.00407 -0.01017 1.89584 A28 2.02460 0.00003 0.00000 0.01713 0.02027 2.04487 A29 1.80246 0.00010 0.00000 -0.03088 -0.02707 1.77539 A30 2.21610 0.00002 0.00000 0.00178 0.00304 2.21913 A31 1.86831 -0.00004 0.00000 0.00069 0.00091 1.86922 A32 1.54466 -0.00003 0.00000 0.00190 0.00145 1.54611 A33 1.64263 -0.00006 0.00000 0.00601 0.00494 1.64757 A34 2.02431 0.00002 0.00000 -0.00072 0.00023 2.02454 A35 2.10399 -0.00004 0.00000 0.00274 0.00246 2.10645 A36 1.73589 -0.00002 0.00000 0.00220 0.00244 1.73833 A37 1.70430 0.00010 0.00000 -0.01071 -0.01000 1.69430 A38 2.07660 0.00001 0.00000 -0.00079 -0.00140 2.07519 A39 1.64266 -0.00006 0.00000 0.00600 0.00492 1.64759 A40 2.02431 0.00002 0.00000 -0.00072 0.00023 2.02454 A41 2.10398 -0.00004 0.00000 0.00275 0.00247 2.10644 A42 1.73587 -0.00002 0.00000 0.00221 0.00245 1.73832 A43 1.70432 0.00010 0.00000 -0.01072 -0.01001 1.69431 A44 2.07660 0.00001 0.00000 -0.00078 -0.00140 2.07519 A45 2.09660 -0.00001 0.00000 0.00020 -0.00005 2.09655 A46 2.06862 0.00000 0.00000 -0.00012 0.00042 2.06904 A47 2.09143 0.00001 0.00000 -0.00046 -0.00082 2.09061 A48 2.06861 0.00000 0.00000 -0.00012 0.00042 2.06903 A49 2.09661 -0.00001 0.00000 0.00020 -0.00005 2.09655 A50 2.09143 0.00001 0.00000 -0.00046 -0.00082 2.09061 D1 -0.08629 -0.00017 0.00000 -0.35424 -0.35280 -0.43909 D2 2.00062 -0.00015 0.00000 -0.34885 -0.35134 1.64928 D3 -2.16951 -0.00008 0.00000 -0.34156 -0.33844 -2.50794 D4 0.05394 0.00009 0.00000 0.22120 0.21821 0.27216 D5 -2.58961 0.00009 0.00000 0.19658 0.19554 -2.39407 D6 2.03748 0.00007 0.00000 0.20538 0.20262 2.24010 D7 0.08631 0.00017 0.00000 0.35423 0.35279 0.43910 D8 -2.00060 0.00015 0.00000 0.34884 0.35132 -1.64928 D9 2.16953 0.00008 0.00000 0.34155 0.33842 2.50795 D10 2.58959 -0.00009 0.00000 -0.19657 -0.19552 2.39407 D11 -0.05399 -0.00009 0.00000 -0.22117 -0.21818 -0.27217 D12 -2.03753 -0.00007 0.00000 -0.20535 -0.20259 -2.24012 D13 2.01839 0.00000 0.00000 0.00042 0.00046 2.01885 D14 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D15 -2.09578 0.00002 0.00000 -0.00175 -0.00163 -2.09741 D16 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D17 -2.01820 0.00000 0.00000 -0.00053 -0.00057 -2.01877 D18 2.16910 0.00001 0.00000 -0.00222 -0.00214 2.16696 D19 -2.16892 -0.00001 0.00000 0.00212 0.00203 -2.16689 D20 2.09597 -0.00002 0.00000 0.00164 0.00152 2.09749 D21 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D22 -2.96180 0.00005 0.00000 -0.00165 -0.00154 -2.96334 D23 -1.17087 -0.00001 0.00000 0.00380 0.00381 -1.16706 D24 1.55181 -0.00002 0.00000 0.00674 0.00674 1.55854 D25 -0.96241 0.00005 0.00000 -0.00189 -0.00174 -0.96416 D26 0.82852 0.00000 0.00000 0.00356 0.00361 0.83213 D27 -2.73199 -0.00002 0.00000 0.00650 0.00653 -2.72546 D28 1.21414 0.00006 0.00000 -0.00362 -0.00330 1.21084 D29 3.00508 0.00001 0.00000 0.00184 0.00206 3.00713 D30 -0.55544 -0.00001 0.00000 0.00477 0.00498 -0.55046 D31 -1.21423 -0.00006 0.00000 0.00367 0.00335 -1.21088 D32 -3.00517 -0.00001 0.00000 -0.00178 -0.00200 -3.00717 D33 0.55531 0.00001 0.00000 -0.00470 -0.00490 0.55040 D34 0.96232 -0.00005 0.00000 0.00195 0.00180 0.96412 D35 -0.82862 0.00000 0.00000 -0.00350 -0.00355 -0.83217 D36 2.73186 0.00002 0.00000 -0.00642 -0.00646 2.72540 D37 2.96170 -0.00005 0.00000 0.00171 0.00160 2.96330 D38 1.17076 0.00001 0.00000 -0.00374 -0.00375 1.16701 D39 -1.55195 0.00002 0.00000 -0.00666 -0.00665 -1.55860 D40 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D41 2.57425 -0.00001 0.00000 0.03329 0.03118 2.60543 D42 -1.94023 -0.00007 0.00000 0.03722 0.03529 -1.90494 D43 -2.57422 0.00001 0.00000 -0.03332 -0.03120 -2.60542 D44 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D45 1.76870 -0.00006 0.00000 0.00392 0.00411 1.77281 D46 1.94031 0.00007 0.00000 -0.03727 -0.03534 1.90497 D47 -1.76865 0.00006 0.00000 -0.00396 -0.00414 -1.77280 D48 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D49 3.13856 -0.00004 0.00000 -0.02066 -0.02474 3.11382 D50 -1.09887 -0.00004 0.00000 -0.01968 -0.02296 -1.12184 D51 1.01640 0.00000 0.00000 -0.02289 -0.02656 0.98985 D52 -1.11331 -0.00001 0.00000 -0.00524 -0.00585 -1.11916 D53 0.93244 -0.00001 0.00000 -0.00426 -0.00407 0.92837 D54 3.04772 0.00003 0.00000 -0.00747 -0.00767 3.04005 D55 1.12785 -0.00001 0.00000 -0.00248 -0.00188 1.12598 D56 -3.10958 -0.00001 0.00000 -0.00151 -0.00010 -3.10968 D57 -0.99430 0.00003 0.00000 -0.00472 -0.00369 -0.99799 D58 -3.13863 0.00004 0.00000 0.02070 0.02479 -3.11384 D59 1.09880 0.00004 0.00000 0.01973 0.02302 1.12181 D60 -1.01648 0.00000 0.00000 0.02294 0.02661 -0.98987 D61 -1.12792 0.00001 0.00000 0.00253 0.00192 -1.12600 D62 3.10950 0.00001 0.00000 0.00156 0.00015 3.10965 D63 0.99423 -0.00003 0.00000 0.00476 0.00374 0.99797 D64 1.11325 0.00001 0.00000 0.00528 0.00589 1.11914 D65 -0.93252 0.00001 0.00000 0.00431 0.00412 -0.92839 D66 -3.04779 -0.00003 0.00000 0.00752 0.00771 -3.04008 D67 2.80124 0.00001 0.00000 0.00695 0.00725 2.80849 D68 -0.58616 0.00000 0.00000 0.00514 0.00509 -0.58107 D69 -1.74706 -0.00001 0.00000 0.00808 0.00745 -1.73960 D70 1.14873 -0.00002 0.00000 0.00626 0.00529 1.15402 D71 0.09084 0.00003 0.00000 0.00390 0.00384 0.09469 D72 2.98663 0.00002 0.00000 0.00208 0.00168 2.98831 D73 0.58618 0.00000 0.00000 -0.00514 -0.00510 0.58108 D74 -2.80121 -0.00001 0.00000 -0.00697 -0.00727 -2.80848 D75 -1.14876 0.00002 0.00000 -0.00624 -0.00527 -1.15403 D76 1.74704 0.00001 0.00000 -0.00807 -0.00744 1.73960 D77 -2.98665 -0.00002 0.00000 -0.00208 -0.00167 -2.98832 D78 -0.09085 -0.00003 0.00000 -0.00390 -0.00384 -0.09469 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D80 -2.89653 0.00001 0.00000 0.00171 0.00204 -2.89449 D81 2.89655 -0.00001 0.00000 -0.00173 -0.00206 2.89450 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.650955 0.001800 NO RMS Displacement 0.093103 0.001200 NO Predicted change in Energy=-4.730292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.764036 1.136523 -0.028018 2 8 0 1.763920 -1.136652 -0.028802 3 6 0 -2.112454 0.779304 -0.619119 4 1 0 -3.111958 1.140581 -0.343979 5 1 0 -1.929462 1.172829 -1.627243 6 6 0 -2.112526 -0.778613 -0.619696 7 1 0 -1.929529 -1.171409 -1.628103 8 1 0 -3.112074 -1.140001 -0.344865 9 6 0 2.595825 -0.000169 0.149802 10 1 0 3.412286 0.000047 -0.598052 11 1 0 3.006773 -0.000540 1.162161 12 6 0 0.720873 -0.691513 -0.837506 13 1 0 0.405142 -1.344140 -1.639670 14 6 0 0.720939 0.692047 -0.837023 15 1 0 0.405271 1.345261 -1.638732 16 6 0 -1.115714 -1.365925 0.357750 17 1 0 -0.978174 -2.444412 0.308668 18 6 0 -1.115553 1.365801 0.358725 19 1 0 -0.977887 2.444307 0.310412 20 6 0 -0.806267 -0.705554 1.532596 21 1 0 -0.350501 -1.245388 2.357575 22 6 0 -0.806180 0.704556 1.533099 23 1 0 -0.350344 1.243746 2.358461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.273174 0.000000 3 C 3.937535 4.364131 0.000000 4 H 4.886223 5.390669 1.097830 0.000000 5 H 4.025018 4.640020 1.097570 1.745309 0.000000 6 C 4.364122 3.937535 1.557917 2.181327 2.203812 7 H 4.639962 4.024990 2.203813 2.896965 2.344238 8 H 5.390678 4.886228 2.181327 2.280582 2.896937 9 C 1.419704 1.419703 4.833912 5.841568 5.001203 10 H 2.081644 2.081643 5.579465 6.628056 5.564973 11 H 2.062482 2.062481 5.476094 6.403865 5.789991 12 C 2.255034 1.392874 3.199803 4.276766 3.335226 13 H 3.255411 2.117599 3.448018 4.496960 3.433026 14 C 1.392875 2.255032 2.843099 3.890420 2.807174 15 H 2.117597 3.255410 2.774681 3.753555 2.341120 16 C 3.834582 2.914495 2.559252 3.280241 3.323801 17 H 4.522850 3.056666 3.541148 4.222695 4.211548 18 C 2.914476 3.834555 1.514586 2.128415 2.154937 19 H 3.056628 4.522813 2.218897 2.584994 2.505326 20 C 3.526361 3.038038 2.922466 3.499423 3.843758 21 H 3.979425 3.190203 4.008063 4.540582 4.921348 22 C 3.038041 3.526329 2.518727 3.005022 3.386562 23 H 3.190201 3.979376 3.490949 3.865274 4.287713 6 7 8 9 10 6 C 0.000000 7 H 1.097571 0.000000 8 H 1.097830 1.745307 0.000000 9 C 4.833908 5.001158 5.841577 0.000000 10 H 5.579455 5.564917 6.628053 1.107201 0.000000 11 H 5.476096 5.789956 6.403889 1.092589 1.806320 12 C 2.843092 2.807129 3.890414 2.228942 2.789139 13 H 2.774675 2.341081 3.753532 3.131702 3.454666 14 C 3.199780 3.335155 4.276752 2.228942 2.789143 15 H 3.447981 3.432934 4.496925 3.131703 3.454671 16 C 1.514586 2.154935 2.128418 3.960309 4.825165 17 H 2.218896 2.505334 2.584980 4.332785 5.106237 18 C 2.559253 3.323775 3.280272 3.960284 4.825145 19 H 3.541147 4.211516 4.222726 4.332744 5.106204 20 C 2.518732 3.386556 3.005055 3.739507 4.778464 21 H 3.490953 4.287708 3.865304 3.886601 4.944230 22 C 2.922474 3.843743 3.499470 3.739490 4.778451 23 H 4.008072 4.921331 4.540636 3.886568 4.944202 11 12 13 14 15 11 H 0.000000 12 C 3.114716 0.000000 13 H 4.052654 1.081237 0.000000 14 C 3.114716 1.383561 2.211341 0.000000 15 H 4.052654 2.211339 2.689402 1.081237 0.000000 16 C 4.416588 2.292710 2.510610 3.005998 3.694572 17 H 4.751922 2.696874 2.630624 3.746594 4.479723 18 C 4.416556 3.005989 3.694574 2.292696 2.510609 19 H 4.751870 3.746581 4.479723 2.696855 2.630625 20 C 3.895323 2.819528 3.455225 3.146544 3.966231 21 H 3.774911 3.415138 4.069241 3.886785 4.822150 22 C 3.895301 3.146533 3.966223 2.819526 3.455233 23 H 3.774866 3.886765 4.822133 3.415133 4.069252 16 17 18 19 20 16 C 0.000000 17 H 1.088329 0.000000 18 C 2.731726 3.813018 0.000000 19 H 3.813018 4.888720 1.088329 0.000000 20 C 1.382791 2.133350 2.400863 3.383018 0.000000 21 H 2.144617 2.455535 3.376243 4.265952 1.086156 22 C 2.400864 3.383019 1.382792 2.133350 1.410110 23 H 3.376243 4.265950 2.144618 2.455537 2.165569 21 22 23 21 H 0.000000 22 C 2.165568 0.000000 23 H 2.489134 1.086156 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 8 0 -1.783256 -1.136588 -0.043990 2 8 0 -1.783250 1.136587 -0.043987 3 6 0 2.080014 -0.778976 -0.715885 4 1 0 3.085067 -1.140299 -0.461827 5 1 0 1.876002 -1.172160 -1.720099 6 6 0 2.080009 0.778941 -0.715921 7 1 0 1.875954 1.172078 -1.720146 8 1 0 3.085070 1.140283 -0.461923 9 6 0 -2.611192 0.000002 0.151576 10 1 0 -3.443110 0.000005 -0.579045 11 1 0 -3.000885 0.000002 1.172306 12 6 0 -0.757320 0.691779 -0.874476 13 1 0 -0.458456 1.344699 -1.682839 14 6 0 -0.757318 -0.691781 -0.874472 15 1 0 -0.458454 -1.344702 -1.682833 16 6 0 1.103827 1.365866 0.282355 17 1 0 0.965246 2.444363 0.236535 18 6 0 1.103799 -1.365861 0.282384 19 1 0 0.965197 -2.444356 0.236585 20 6 0 0.819038 0.705073 1.463185 21 1 0 0.380597 1.244599 2.297700 22 6 0 0.819019 -0.705037 1.463200 23 1 0 0.380561 -1.244535 2.297724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9668997 1.0006631 0.9278822 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9831126685 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.99D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000542 -0.000003 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508105992 A.U. after 12 cycles NFock= 12 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D+02 6.43D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.88D+01 9.27D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-01 8.33D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.93D-04 3.82D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.02D-06 1.25D-04. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.78D-10 3.41D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.70D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 102.37 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. Calling FoFJK, ICntrl= 100127 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 8 0.003377969 0.001301869 -0.000819633 2 8 0.003377524 -0.001302148 -0.000820896 3 6 0.000120258 -0.000300991 0.000009013 4 1 0.000047814 -0.000022342 0.000070520 5 1 0.000004119 -0.000065330 0.000056145 6 6 0.000120229 0.000300896 0.000009249 7 1 0.000003991 0.000065256 0.000056188 8 1 0.000047801 0.000022340 0.000070618 9 6 -0.000767419 -0.000000271 0.001906129 10 1 -0.001529175 0.000000085 0.000000247 11 1 -0.000559484 -0.000000085 0.000404483 12 6 -0.001933394 -0.001013166 -0.000427227 13 1 0.000085467 -0.000060526 -0.000000694 14 6 -0.001933613 0.001013718 -0.000426996 15 1 0.000085441 0.000060496 -0.000000665 16 6 -0.000009986 -0.000111392 -0.000199560 17 1 -0.000069843 0.000020706 -0.000097772 18 6 -0.000010039 0.000111664 -0.000199279 19 1 -0.000069909 -0.000020622 -0.000097790 20 6 -0.000226082 -0.000025009 0.000272684 21 1 0.000032205 -0.000004336 -0.000018722 22 6 -0.000226087 0.000024829 0.000272663 23 1 0.000032214 0.000004358 -0.000018703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377969 RMS 0.000808823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001887175 RMS 0.000380619 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03076 0.00068 0.00348 0.00475 0.00548 Eigenvalues --- 0.01306 0.01320 0.01421 0.01616 0.01949 Eigenvalues --- 0.02131 0.02360 0.02549 0.02979 0.02986 Eigenvalues --- 0.03469 0.03959 0.04157 0.04452 0.04603 Eigenvalues --- 0.04961 0.05252 0.05352 0.05448 0.07065 Eigenvalues --- 0.07236 0.08116 0.08273 0.08281 0.08995 Eigenvalues --- 0.09852 0.10296 0.10513 0.11313 0.11678 Eigenvalues --- 0.11781 0.13407 0.14248 0.18172 0.19671 Eigenvalues --- 0.24463 0.25423 0.26532 0.27614 0.28000 Eigenvalues --- 0.30826 0.31984 0.32367 0.32520 0.33095 Eigenvalues --- 0.33225 0.33676 0.34659 0.35325 0.35334 Eigenvalues --- 0.35810 0.35949 0.36866 0.36885 0.40433 Eigenvalues --- 0.42371 0.43439 0.44239 Eigenvectors required to have negative eigenvalues: R18 R16 D43 D41 D10 1 0.56749 0.56749 -0.17334 0.17334 0.15731 D5 D73 D68 D33 D30 1 -0.15731 -0.12124 0.12124 -0.11541 0.11541 RFO step: Lambda0=2.671856760D-06 Lambda=-4.18422895D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02112157 RMS(Int)= 0.00058040 Iteration 2 RMS(Cart)= 0.00070683 RMS(Int)= 0.00020202 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68285 -0.00024 0.00000 0.00074 0.00071 2.68356 R2 2.63215 0.00189 0.00000 0.00177 0.00178 2.63394 R3 2.68285 -0.00024 0.00000 0.00074 0.00071 2.68356 R4 2.63215 0.00189 0.00000 0.00177 0.00178 2.63393 R5 2.07460 -0.00003 0.00000 -0.00003 -0.00003 2.07456 R6 2.07411 -0.00008 0.00000 -0.00017 -0.00017 2.07394 R7 2.94404 -0.00022 0.00000 -0.00162 -0.00150 2.94254 R8 2.86215 -0.00014 0.00000 -0.00051 -0.00047 2.86169 R9 2.07411 -0.00008 0.00000 -0.00017 -0.00017 2.07394 R10 2.07460 -0.00003 0.00000 -0.00003 -0.00003 2.07456 R11 2.86215 -0.00014 0.00000 -0.00051 -0.00047 2.86168 R12 2.09231 -0.00113 0.00000 -0.00374 -0.00374 2.08856 R13 2.06469 0.00016 0.00000 0.00125 0.00125 2.06594 R14 2.04324 0.00001 0.00000 -0.00038 -0.00038 2.04286 R15 2.61455 0.00149 0.00000 0.00132 0.00130 2.61585 R16 4.33259 0.00004 0.00000 0.00684 0.00682 4.33941 R17 2.04324 0.00001 0.00000 -0.00039 -0.00039 2.04286 R18 4.33257 0.00004 0.00000 0.00685 0.00683 4.33940 R19 2.05664 -0.00002 0.00000 -0.00012 -0.00012 2.05652 R20 2.61310 0.00029 0.00000 0.00040 0.00037 2.61346 R21 2.05664 -0.00002 0.00000 -0.00012 -0.00012 2.05652 R22 2.61310 0.00029 0.00000 0.00040 0.00037 2.61346 R23 2.05254 0.00000 0.00000 0.00019 0.00019 2.05273 R24 2.66472 0.00027 0.00000 0.00095 0.00088 2.66560 R25 2.05254 0.00000 0.00000 0.00019 0.00019 2.05273 A1 1.82969 -0.00039 0.00000 0.01213 0.01075 1.84045 A2 1.82969 -0.00039 0.00000 0.01213 0.01075 1.84045 A3 1.83796 0.00006 0.00000 0.00018 0.00018 1.83814 A4 1.90618 -0.00006 0.00000 -0.00026 -0.00027 1.90591 A5 1.88600 -0.00009 0.00000 -0.00087 -0.00087 1.88513 A6 1.93715 -0.00005 0.00000 -0.00006 -0.00005 1.93710 A7 1.92242 -0.00002 0.00000 0.00047 0.00047 1.92290 A8 1.96872 0.00017 0.00000 0.00049 0.00047 1.96919 A9 1.93715 -0.00005 0.00000 -0.00006 -0.00005 1.93710 A10 1.90618 -0.00006 0.00000 -0.00027 -0.00027 1.90591 A11 1.96872 0.00017 0.00000 0.00049 0.00047 1.96919 A12 1.83796 0.00006 0.00000 0.00018 0.00018 1.83814 A13 1.92242 -0.00002 0.00000 0.00047 0.00048 1.92290 A14 1.88601 -0.00009 0.00000 -0.00088 -0.00087 1.88514 A15 1.85653 0.00156 0.00000 0.01324 0.01216 1.86869 A16 1.92547 -0.00106 0.00000 -0.00699 -0.00675 1.91872 A17 1.91420 -0.00015 0.00000 -0.00151 -0.00121 1.91299 A18 1.92547 -0.00106 0.00000 -0.00700 -0.00675 1.91872 A19 1.91420 -0.00015 0.00000 -0.00151 -0.00121 1.91299 A20 1.92676 0.00087 0.00000 0.00400 0.00398 1.93073 A21 2.04487 -0.00001 0.00000 -0.00614 -0.00594 2.03893 A22 1.89583 -0.00011 0.00000 0.00402 0.00364 1.89948 A23 1.77540 0.00041 0.00000 0.00687 0.00708 1.78248 A24 2.21914 -0.00007 0.00000 -0.00081 -0.00072 2.21842 A25 1.54610 0.00011 0.00000 -0.00077 -0.00080 1.54530 A26 1.86922 -0.00012 0.00000 -0.00057 -0.00056 1.86865 A27 1.89584 -0.00011 0.00000 0.00401 0.00364 1.89948 A28 2.04487 -0.00001 0.00000 -0.00614 -0.00594 2.03893 A29 1.77539 0.00041 0.00000 0.00687 0.00709 1.78248 A30 2.21913 -0.00007 0.00000 -0.00081 -0.00072 2.21842 A31 1.86922 -0.00012 0.00000 -0.00058 -0.00056 1.86866 A32 1.54611 0.00011 0.00000 -0.00077 -0.00081 1.54530 A33 1.64757 -0.00010 0.00000 -0.00184 -0.00190 1.64567 A34 2.02454 0.00007 0.00000 -0.00055 -0.00050 2.02404 A35 2.10645 -0.00019 0.00000 -0.00109 -0.00111 2.10534 A36 1.73833 -0.00007 0.00000 -0.00094 -0.00093 1.73740 A37 1.69430 0.00023 0.00000 0.00351 0.00355 1.69785 A38 2.07519 0.00010 0.00000 0.00126 0.00122 2.07642 A39 1.64759 -0.00010 0.00000 -0.00185 -0.00191 1.64567 A40 2.02454 0.00007 0.00000 -0.00056 -0.00050 2.02404 A41 2.10644 -0.00019 0.00000 -0.00109 -0.00110 2.10534 A42 1.73832 -0.00007 0.00000 -0.00093 -0.00092 1.73740 A43 1.69431 0.00023 0.00000 0.00350 0.00355 1.69786 A44 2.07519 0.00010 0.00000 0.00127 0.00122 2.07642 A45 2.09655 -0.00001 0.00000 -0.00001 -0.00003 2.09653 A46 2.06904 0.00000 0.00000 -0.00016 -0.00013 2.06891 A47 2.09061 0.00001 0.00000 0.00008 0.00005 2.09066 A48 2.06903 0.00000 0.00000 -0.00016 -0.00013 2.06891 A49 2.09655 -0.00001 0.00000 -0.00001 -0.00003 2.09653 A50 2.09061 0.00001 0.00000 0.00008 0.00005 2.09066 D1 -0.43909 0.00083 0.00000 0.08338 0.08349 -0.35560 D2 1.64928 -0.00010 0.00000 0.07900 0.07885 1.72813 D3 -2.50794 0.00020 0.00000 0.07846 0.07865 -2.42930 D4 0.27216 -0.00079 0.00000 -0.05163 -0.05175 0.22040 D5 -2.39407 -0.00044 0.00000 -0.04646 -0.04648 -2.44055 D6 2.24010 -0.00078 0.00000 -0.04769 -0.04779 2.19231 D7 0.43910 -0.00083 0.00000 -0.08338 -0.08350 0.35560 D8 -1.64928 0.00010 0.00000 -0.07901 -0.07886 -1.72813 D9 2.50795 -0.00020 0.00000 -0.07846 -0.07865 2.42930 D10 2.39407 0.00044 0.00000 0.04646 0.04648 2.44055 D11 -0.27217 0.00079 0.00000 0.05164 0.05176 -0.22041 D12 -2.24012 0.00078 0.00000 0.04770 0.04780 -2.19232 D13 2.01885 0.00000 0.00000 0.00001 0.00001 2.01886 D14 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D15 -2.09741 0.00005 0.00000 0.00095 0.00095 -2.09646 D16 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D17 -2.01877 0.00000 0.00000 -0.00005 -0.00006 -2.01883 D18 2.16696 0.00005 0.00000 0.00092 0.00092 2.16789 D19 -2.16689 -0.00005 0.00000 -0.00096 -0.00097 -2.16785 D20 2.09749 -0.00005 0.00000 -0.00099 -0.00100 2.09649 D21 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D22 -2.96334 0.00010 0.00000 0.00079 0.00080 -2.96254 D23 -1.16706 -0.00002 0.00000 -0.00132 -0.00132 -1.16838 D24 1.55854 -0.00007 0.00000 -0.00198 -0.00198 1.55656 D25 -0.96416 0.00010 0.00000 0.00077 0.00079 -0.96337 D26 0.83213 -0.00002 0.00000 -0.00134 -0.00134 0.83079 D27 -2.72546 -0.00006 0.00000 -0.00200 -0.00200 -2.72746 D28 1.21084 0.00014 0.00000 0.00141 0.00144 1.21228 D29 3.00713 0.00001 0.00000 -0.00070 -0.00069 3.00644 D30 -0.55046 -0.00003 0.00000 -0.00136 -0.00135 -0.55181 D31 -1.21088 -0.00014 0.00000 -0.00139 -0.00141 -1.21230 D32 -3.00717 -0.00001 0.00000 0.00073 0.00071 -3.00646 D33 0.55040 0.00003 0.00000 0.00139 0.00138 0.55178 D34 0.96412 -0.00010 0.00000 -0.00075 -0.00076 0.96335 D35 -0.83217 0.00002 0.00000 0.00137 0.00136 -0.83081 D36 2.72540 0.00006 0.00000 0.00203 0.00203 2.72743 D37 2.96330 -0.00010 0.00000 -0.00077 -0.00078 2.96252 D38 1.16701 0.00002 0.00000 0.00135 0.00135 1.16836 D39 -1.55860 0.00007 0.00000 0.00202 0.00202 -1.55658 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 2.60543 -0.00038 0.00000 -0.00749 -0.00760 2.59784 D42 -1.90494 -0.00036 0.00000 -0.00938 -0.00948 -1.91443 D43 -2.60542 0.00038 0.00000 0.00748 0.00759 -2.59783 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 1.77281 0.00001 0.00000 -0.00189 -0.00189 1.77092 D46 1.90497 0.00036 0.00000 0.00936 0.00947 1.91444 D47 -1.77280 -0.00001 0.00000 0.00189 0.00188 -1.77092 D48 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D49 3.11382 -0.00011 0.00000 0.00749 0.00723 3.12105 D50 -1.12184 -0.00007 0.00000 0.00633 0.00613 -1.11571 D51 0.98985 0.00007 0.00000 0.00837 0.00814 0.99799 D52 -1.11916 -0.00006 0.00000 0.00158 0.00154 -1.11763 D53 0.92837 -0.00002 0.00000 0.00042 0.00043 0.92880 D54 3.04005 0.00012 0.00000 0.00247 0.00245 3.04250 D55 1.12598 -0.00011 0.00000 0.00031 0.00035 1.12632 D56 -3.10968 -0.00008 0.00000 -0.00085 -0.00076 -3.11044 D57 -0.99799 0.00006 0.00000 0.00119 0.00126 -0.99674 D58 -3.11384 0.00011 0.00000 -0.00748 -0.00722 -3.12106 D59 1.12181 0.00007 0.00000 -0.00632 -0.00611 1.11570 D60 -0.98987 -0.00007 0.00000 -0.00836 -0.00813 -0.99800 D61 -1.12600 0.00011 0.00000 -0.00030 -0.00034 -1.12633 D62 3.10965 0.00008 0.00000 0.00086 0.00077 3.11042 D63 0.99797 -0.00006 0.00000 -0.00118 -0.00124 0.99672 D64 1.11914 0.00006 0.00000 -0.00157 -0.00152 1.11762 D65 -0.92839 0.00002 0.00000 -0.00041 -0.00042 -0.92881 D66 -3.04008 -0.00012 0.00000 -0.00245 -0.00243 -3.04251 D67 2.80849 0.00001 0.00000 -0.00086 -0.00084 2.80765 D68 -0.58107 0.00001 0.00000 -0.00128 -0.00129 -0.58236 D69 -1.73960 -0.00001 0.00000 -0.00110 -0.00113 -1.74074 D70 1.15402 -0.00001 0.00000 -0.00152 -0.00158 1.15244 D71 0.09469 0.00006 0.00000 0.00028 0.00027 0.09496 D72 2.98831 0.00007 0.00000 -0.00015 -0.00018 2.98814 D73 0.58108 -0.00001 0.00000 0.00128 0.00128 0.58236 D74 -2.80848 -0.00001 0.00000 0.00085 0.00083 -2.80765 D75 -1.15403 0.00001 0.00000 0.00153 0.00159 -1.15244 D76 1.73960 0.00001 0.00000 0.00110 0.00114 1.74074 D77 -2.98832 -0.00007 0.00000 0.00016 0.00018 -2.98814 D78 -0.09469 -0.00006 0.00000 -0.00027 -0.00027 -0.09496 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -2.89449 0.00000 0.00000 0.00044 0.00046 -2.89403 D81 2.89450 0.00000 0.00000 -0.00044 -0.00046 2.89404 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.140626 0.001800 NO RMS Displacement 0.021064 0.001200 NO Predicted change in Energy=-2.192680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.775648 1.141986 -0.067513 2 8 0 1.775531 -1.142096 -0.068319 3 6 0 -2.113600 0.778904 -0.612700 4 1 0 -3.111012 1.139897 -0.329776 5 1 0 -1.938432 1.172341 -1.622148 6 6 0 -2.113678 -0.778221 -0.613266 7 1 0 -1.938532 -1.170942 -1.622996 8 1 0 -3.111130 -1.139320 -0.330622 9 6 0 2.587072 -0.000178 0.164178 10 1 0 3.445578 0.000023 -0.531868 11 1 0 2.932357 -0.000562 1.201470 12 6 0 0.718219 -0.691848 -0.857050 13 1 0 0.393574 -1.343726 -1.655982 14 6 0 0.718288 0.692402 -0.856559 15 1 0 0.393708 1.344877 -1.655030 16 6 0 -1.110586 -1.366093 0.357010 17 1 0 -0.973620 -2.444488 0.305778 18 6 0 -1.110436 1.365972 0.357987 19 1 0 -0.973352 2.444388 0.307526 20 6 0 -0.795048 -0.705786 1.530499 21 1 0 -0.334640 -1.245719 2.352965 22 6 0 -0.794969 0.704791 1.531003 23 1 0 -0.334499 1.244084 2.353855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.284082 0.000000 3 C 3.944023 4.371720 0.000000 4 H 4.893694 5.399459 1.097812 0.000000 5 H 4.026438 4.643762 1.097480 1.745343 0.000000 6 C 4.371716 3.944023 1.557125 2.180417 2.203008 7 H 4.643737 4.026427 2.203008 2.896050 2.343283 8 H 5.399462 4.893697 2.180417 2.279218 2.896039 9 C 1.420081 1.420081 4.827715 5.831975 5.004593 10 H 2.075661 2.075661 5.614058 6.658005 5.616992 11 H 2.062452 2.062452 5.418530 6.337797 5.750922 12 C 2.259307 1.393818 3.200316 4.277420 3.334422 13 H 3.257626 2.114506 3.446726 4.495479 3.430741 14 C 1.393818 2.259307 2.843685 3.891181 2.806177 15 H 2.114506 3.257626 2.773693 3.752516 2.338744 16 C 3.847211 2.925877 2.558786 3.279233 3.323558 17 H 4.534382 3.064964 3.540256 4.221397 4.210607 18 C 2.925868 3.847200 1.514339 2.127542 2.154995 19 H 3.064948 4.534367 2.218292 2.584075 2.504621 20 C 3.546319 3.058506 2.921675 3.497265 3.843679 21 H 4.001646 3.213437 4.007364 4.538338 4.921451 22 C 3.058507 3.546307 2.517885 3.002645 3.386514 23 H 3.213436 4.001626 3.490278 3.862869 4.287930 6 7 8 9 10 6 C 0.000000 7 H 1.097480 0.000000 8 H 1.097812 1.745342 0.000000 9 C 4.827714 5.004575 5.831979 0.000000 10 H 5.614055 5.616970 6.658005 1.105221 0.000000 11 H 5.418532 5.750909 6.337808 1.093250 1.807721 12 C 2.843683 2.806159 3.891179 2.239179 2.832475 13 H 2.773691 2.338730 3.752507 3.151117 3.519094 14 C 3.200305 3.334391 4.277413 2.239180 2.832476 15 H 3.446709 3.430702 4.495463 3.151118 3.519096 16 C 1.514338 2.154994 2.127543 3.946592 4.838906 17 H 2.218292 2.504624 2.584069 4.321253 5.119238 18 C 2.558786 3.323548 3.279245 3.946580 4.838897 19 H 3.540255 4.210594 4.221409 4.321235 5.119223 20 C 2.517888 3.386511 3.002659 3.715299 4.768063 21 H 3.490280 4.287928 3.862882 3.857274 4.915708 22 C 2.921679 3.843673 3.497285 3.715292 4.768057 23 H 4.007368 4.921444 4.538360 3.857260 4.915696 11 12 13 14 15 11 H 0.000000 12 C 3.101255 0.000000 13 H 4.051486 1.081033 0.000000 14 C 3.101255 1.384250 2.211410 0.000000 15 H 4.051486 2.211409 2.688603 1.081033 0.000000 16 C 4.350078 2.296318 2.512993 3.009141 3.696020 17 H 4.693793 2.699303 2.632375 3.748821 4.480362 18 C 4.350064 3.009139 3.696022 2.296312 2.512993 19 H 4.693770 3.748816 4.480363 2.699295 2.632376 20 C 3.807775 2.826758 3.460267 3.153278 3.970637 21 H 3.680982 3.423373 4.075728 3.894357 4.827599 22 C 3.807765 3.153274 3.970634 2.826757 3.460271 23 H 3.680963 3.894349 4.827592 3.423371 4.075734 16 17 18 19 20 16 C 0.000000 17 H 1.088264 0.000000 18 C 2.732065 3.813272 0.000000 19 H 3.813272 4.888876 1.088264 0.000000 20 C 1.382985 2.134224 2.401340 3.383940 0.000000 21 H 2.144859 2.456891 3.376793 4.267161 1.086257 22 C 2.401341 3.383940 1.382985 2.134224 1.410577 23 H 3.376793 4.267160 2.144860 2.456893 2.166106 21 22 23 21 H 0.000000 22 C 2.166106 0.000000 23 H 2.489804 1.086257 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 8 0 -1.792876 -1.142041 -0.067261 2 8 0 -1.792875 1.142041 -0.067259 3 6 0 2.081192 -0.778569 -0.711312 4 1 0 3.085508 -1.139612 -0.454041 5 1 0 1.880357 -1.171658 -1.716105 6 6 0 2.081190 0.778555 -0.711327 7 1 0 1.880337 1.171625 -1.716124 8 1 0 3.085510 1.139606 -0.454080 9 6 0 -2.598176 0.000000 0.185450 10 1 0 -3.474151 0.000001 -0.488479 11 1 0 -2.916899 0.000000 1.231209 12 6 0 -0.755999 0.692125 -0.882853 13 1 0 -0.451858 1.344302 -1.689572 14 6 0 -0.755998 -0.692124 -0.882852 15 1 0 -0.451856 -1.344301 -1.689572 16 6 0 1.103140 1.366034 0.284419 17 1 0 0.964868 2.444439 0.237079 18 6 0 1.103129 -1.366032 0.284430 19 1 0 0.964847 -2.444436 0.237098 20 6 0 0.817654 0.705295 1.465338 21 1 0 0.378346 1.244914 2.299468 22 6 0 0.817646 -0.705282 1.465343 23 1 0 0.378331 -1.244889 2.299477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588524 0.9993489 0.9271590 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4270757873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000140 -0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508352243 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.92D+01 9.34D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.88D-01 8.51D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.19D-04 3.97D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-06 1.25D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.06D-10 3.47D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.86D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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. Calling FoFJK, ICntrl= 100127 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 8 0.000280727 0.000117383 -0.000423884 2 8 0.000280747 -0.000117134 -0.000423991 3 6 0.000004574 -0.000015379 -0.000001237 4 1 0.000001375 -0.000002545 0.000001540 5 1 -0.000000032 -0.000003083 0.000001577 6 6 0.000004562 0.000015369 -0.000001237 7 1 -0.000000071 0.000003070 0.000001577 8 1 0.000001383 0.000002557 0.000001586 9 6 0.000015465 -0.000000165 0.000477268 10 1 -0.000047012 -0.000000030 0.000076383 11 1 -0.000037744 -0.000000017 0.000070422 12 6 -0.000251510 -0.000063379 0.000104211 13 1 0.000010295 -0.000013375 0.000008158 14 6 -0.000251455 0.000063342 0.000104245 15 1 0.000010307 0.000013375 0.000008169 16 6 0.000005790 0.000001830 -0.000020329 17 1 -0.000003771 0.000000669 -0.000006479 18 6 0.000005758 -0.000001809 -0.000020314 19 1 -0.000003789 -0.000000664 -0.000006475 20 6 -0.000013039 -0.000002033 0.000024343 21 1 0.000000233 0.000000007 0.000000067 22 6 -0.000013023 0.000002020 0.000024338 23 1 0.000000230 -0.000000010 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477268 RMS 0.000117157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214422 RMS 0.000044959 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03071 0.00064 0.00314 0.00346 0.00463 Eigenvalues --- 0.01306 0.01319 0.01420 0.01616 0.01937 Eigenvalues --- 0.02124 0.02347 0.02526 0.02931 0.02970 Eigenvalues --- 0.03463 0.03959 0.04150 0.04431 0.04588 Eigenvalues --- 0.04940 0.05206 0.05339 0.05383 0.07064 Eigenvalues --- 0.07243 0.08106 0.08277 0.08284 0.09003 Eigenvalues --- 0.09842 0.10304 0.10547 0.11459 0.11669 Eigenvalues --- 0.11772 0.13285 0.14223 0.18134 0.19484 Eigenvalues --- 0.24426 0.25451 0.26680 0.27763 0.28119 Eigenvalues --- 0.31072 0.31989 0.32372 0.32700 0.33112 Eigenvalues --- 0.33185 0.33583 0.34549 0.35339 0.35346 Eigenvalues --- 0.35784 0.35921 0.36940 0.36947 0.40355 Eigenvalues --- 0.42319 0.43268 0.44157 Eigenvectors required to have negative eigenvalues: R18 R16 D43 D41 D10 1 0.56890 0.56890 -0.17275 0.17274 0.15406 D5 D73 D68 D30 D33 1 -0.15406 -0.12062 0.12062 0.11484 -0.11484 RFO step: Lambda0=6.747564818D-08 Lambda=-5.39268413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01234114 RMS(Int)= 0.00019235 Iteration 2 RMS(Cart)= 0.00022905 RMS(Int)= 0.00005731 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68356 0.00010 0.00000 0.00125 0.00124 2.68480 R2 2.63394 0.00013 0.00000 -0.00152 -0.00152 2.63242 R3 2.68356 0.00010 0.00000 0.00125 0.00124 2.68480 R4 2.63393 0.00013 0.00000 -0.00152 -0.00152 2.63242 R5 2.07456 0.00000 0.00000 0.00001 0.00001 2.07458 R6 2.07394 0.00000 0.00000 0.00002 0.00002 2.07396 R7 2.94254 -0.00001 0.00000 -0.00005 -0.00002 2.94252 R8 2.86169 0.00000 0.00000 0.00001 0.00002 2.86171 R9 2.07394 0.00000 0.00000 0.00002 0.00002 2.07396 R10 2.07456 0.00000 0.00000 0.00001 0.00001 2.07458 R11 2.86168 0.00000 0.00000 0.00001 0.00002 2.86171 R12 2.08856 -0.00008 0.00000 -0.00066 -0.00066 2.08790 R13 2.06594 0.00005 0.00000 0.00084 0.00084 2.06679 R14 2.04286 0.00000 0.00000 -0.00016 -0.00016 2.04269 R15 2.61585 0.00008 0.00000 -0.00056 -0.00057 2.61528 R16 4.33941 0.00000 0.00000 0.00166 0.00166 4.34107 R17 2.04286 0.00000 0.00000 -0.00016 -0.00016 2.04269 R18 4.33940 0.00000 0.00000 0.00167 0.00167 4.34107 R19 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R20 2.61346 0.00003 0.00000 0.00017 0.00017 2.61363 R21 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R22 2.61346 0.00003 0.00000 0.00017 0.00017 2.61363 R23 2.05273 0.00000 0.00000 0.00010 0.00010 2.05283 R24 2.66560 0.00002 0.00000 0.00010 0.00009 2.66569 R25 2.05273 0.00000 0.00000 0.00010 0.00010 2.05283 A1 1.84045 0.00008 0.00000 0.00667 0.00628 1.84673 A2 1.84045 0.00008 0.00000 0.00667 0.00628 1.84673 A3 1.83814 0.00000 0.00000 -0.00004 -0.00004 1.83810 A4 1.90591 0.00000 0.00000 -0.00012 -0.00012 1.90579 A5 1.88513 0.00000 0.00000 0.00002 0.00002 1.88516 A6 1.93710 0.00000 0.00000 0.00004 0.00004 1.93714 A7 1.92290 0.00000 0.00000 0.00013 0.00013 1.92303 A8 1.96919 0.00001 0.00000 -0.00003 -0.00004 1.96915 A9 1.93710 0.00000 0.00000 0.00004 0.00004 1.93714 A10 1.90591 0.00000 0.00000 -0.00012 -0.00012 1.90579 A11 1.96919 0.00001 0.00000 -0.00003 -0.00004 1.96915 A12 1.83814 0.00000 0.00000 -0.00004 -0.00004 1.83810 A13 1.92290 0.00000 0.00000 0.00013 0.00013 1.92303 A14 1.88514 0.00000 0.00000 0.00002 0.00002 1.88516 A15 1.86869 -0.00004 0.00000 0.00294 0.00262 1.87131 A16 1.91872 -0.00006 0.00000 -0.00025 -0.00017 1.91855 A17 1.91299 0.00008 0.00000 -0.00016 -0.00008 1.91290 A18 1.91872 -0.00006 0.00000 -0.00025 -0.00016 1.91855 A19 1.91299 0.00008 0.00000 -0.00016 -0.00008 1.91290 A20 1.93073 0.00001 0.00000 -0.00198 -0.00198 1.92875 A21 2.03893 0.00000 0.00000 -0.00264 -0.00259 2.03634 A22 1.89948 -0.00002 0.00000 0.00165 0.00155 1.90103 A23 1.78248 0.00004 0.00000 0.00307 0.00314 1.78562 A24 2.21842 -0.00001 0.00000 -0.00053 -0.00051 2.21790 A25 1.54530 0.00001 0.00000 -0.00016 -0.00016 1.54513 A26 1.86865 0.00000 0.00000 -0.00007 -0.00007 1.86858 A27 1.89948 -0.00002 0.00000 0.00165 0.00155 1.90103 A28 2.03893 0.00000 0.00000 -0.00264 -0.00259 2.03634 A29 1.78248 0.00004 0.00000 0.00308 0.00314 1.78562 A30 2.21842 -0.00001 0.00000 -0.00053 -0.00051 2.21790 A31 1.86866 0.00000 0.00000 -0.00008 -0.00007 1.86858 A32 1.54530 0.00001 0.00000 -0.00016 -0.00017 1.54513 A33 1.64567 -0.00001 0.00000 -0.00046 -0.00047 1.64519 A34 2.02404 0.00000 0.00000 -0.00005 -0.00003 2.02401 A35 2.10534 -0.00001 0.00000 -0.00021 -0.00022 2.10512 A36 1.73740 0.00000 0.00000 -0.00025 -0.00025 1.73715 A37 1.69785 0.00001 0.00000 0.00109 0.00110 1.69896 A38 2.07642 0.00001 0.00000 0.00008 0.00007 2.07649 A39 1.64567 -0.00001 0.00000 -0.00046 -0.00048 1.64519 A40 2.02404 0.00000 0.00000 -0.00005 -0.00003 2.02401 A41 2.10534 -0.00001 0.00000 -0.00021 -0.00022 2.10512 A42 1.73740 0.00000 0.00000 -0.00025 -0.00025 1.73715 A43 1.69786 0.00001 0.00000 0.00109 0.00110 1.69896 A44 2.07642 0.00001 0.00000 0.00008 0.00007 2.07649 A45 2.09653 0.00000 0.00000 0.00003 0.00003 2.09655 A46 2.06891 0.00000 0.00000 -0.00010 -0.00009 2.06881 A47 2.09066 0.00000 0.00000 0.00016 0.00015 2.09081 A48 2.06891 0.00000 0.00000 -0.00010 -0.00009 2.06881 A49 2.09653 0.00000 0.00000 0.00003 0.00002 2.09655 A50 2.09066 0.00000 0.00000 0.00016 0.00015 2.09081 D1 -0.35560 0.00021 0.00000 0.04524 0.04523 -0.31036 D2 1.72813 0.00008 0.00000 0.04654 0.04649 1.77462 D3 -2.42930 0.00010 0.00000 0.04382 0.04387 -2.38543 D4 0.22040 -0.00012 0.00000 -0.02761 -0.02767 0.19273 D5 -2.44055 -0.00008 0.00000 -0.02490 -0.02492 -2.46547 D6 2.19231 -0.00011 0.00000 -0.02565 -0.02570 2.16661 D7 0.35560 -0.00021 0.00000 -0.04524 -0.04524 0.31036 D8 -1.72813 -0.00008 0.00000 -0.04654 -0.04649 -1.77462 D9 2.42930 -0.00010 0.00000 -0.04382 -0.04387 2.38543 D10 2.44055 0.00008 0.00000 0.02490 0.02492 2.46547 D11 -0.22041 0.00012 0.00000 0.02761 0.02767 -0.19273 D12 -2.19232 0.00011 0.00000 0.02565 0.02571 -2.16661 D13 2.01886 0.00000 0.00000 -0.00011 -0.00011 2.01875 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -2.09646 0.00000 0.00000 0.00006 0.00007 -2.09639 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -2.01883 0.00000 0.00000 0.00008 0.00008 -2.01874 D18 2.16789 0.00000 0.00000 0.00016 0.00016 2.16805 D19 -2.16785 0.00000 0.00000 -0.00019 -0.00019 -2.16805 D20 2.09649 0.00000 0.00000 -0.00009 -0.00009 2.09639 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -2.96254 0.00000 0.00000 0.00016 0.00016 -2.96238 D23 -1.16838 0.00000 0.00000 -0.00037 -0.00037 -1.16875 D24 1.55656 0.00000 0.00000 -0.00080 -0.00080 1.55576 D25 -0.96337 0.00000 0.00000 0.00019 0.00020 -0.96317 D26 0.83079 0.00000 0.00000 -0.00034 -0.00034 0.83046 D27 -2.72746 0.00000 0.00000 -0.00076 -0.00076 -2.72822 D28 1.21228 0.00001 0.00000 0.00032 0.00032 1.21260 D29 3.00644 0.00000 0.00000 -0.00021 -0.00021 3.00623 D30 -0.55181 0.00000 0.00000 -0.00064 -0.00064 -0.55244 D31 -1.21230 -0.00001 0.00000 -0.00030 -0.00031 -1.21260 D32 -3.00646 0.00000 0.00000 0.00023 0.00022 -3.00624 D33 0.55178 0.00000 0.00000 0.00066 0.00066 0.55244 D34 0.96335 0.00000 0.00000 -0.00018 -0.00018 0.96317 D35 -0.83081 0.00000 0.00000 0.00035 0.00035 -0.83046 D36 2.72743 0.00000 0.00000 0.00079 0.00079 2.72822 D37 2.96252 0.00000 0.00000 -0.00014 -0.00014 2.96238 D38 1.16836 0.00000 0.00000 0.00039 0.00039 1.16875 D39 -1.55658 0.00000 0.00000 0.00082 0.00082 -1.55576 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.59784 -0.00005 0.00000 -0.00371 -0.00375 2.59409 D42 -1.91443 -0.00004 0.00000 -0.00424 -0.00428 -1.91870 D43 -2.59783 0.00005 0.00000 0.00371 0.00375 -2.59409 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 1.77092 0.00001 0.00000 -0.00053 -0.00052 1.77040 D46 1.91444 0.00004 0.00000 0.00423 0.00427 1.91870 D47 -1.77092 -0.00001 0.00000 0.00052 0.00052 -1.77040 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 3.12105 -0.00001 0.00000 0.00337 0.00330 3.12435 D50 -1.11571 -0.00001 0.00000 0.00318 0.00312 -1.11259 D51 0.99799 0.00000 0.00000 0.00350 0.00343 1.00142 D52 -1.11763 0.00000 0.00000 0.00087 0.00086 -1.11676 D53 0.92880 0.00000 0.00000 0.00068 0.00068 0.92948 D54 3.04250 0.00001 0.00000 0.00100 0.00100 3.04349 D55 1.12632 -0.00001 0.00000 0.00023 0.00024 1.12656 D56 -3.11044 0.00000 0.00000 0.00003 0.00006 -3.11038 D57 -0.99674 0.00000 0.00000 0.00035 0.00037 -0.99636 D58 -3.12106 0.00001 0.00000 -0.00336 -0.00329 -3.12435 D59 1.11570 0.00001 0.00000 -0.00317 -0.00311 1.11259 D60 -0.99800 0.00000 0.00000 -0.00349 -0.00342 -1.00142 D61 -1.12633 0.00001 0.00000 -0.00022 -0.00023 -1.12656 D62 3.11042 0.00000 0.00000 -0.00002 -0.00005 3.11038 D63 0.99672 0.00000 0.00000 -0.00034 -0.00036 0.99636 D64 1.11762 0.00000 0.00000 -0.00086 -0.00085 1.11676 D65 -0.92881 0.00000 0.00000 -0.00067 -0.00067 -0.92948 D66 -3.04251 -0.00001 0.00000 -0.00099 -0.00098 -3.04350 D67 2.80765 0.00000 0.00000 -0.00106 -0.00106 2.80659 D68 -0.58236 0.00000 0.00000 -0.00067 -0.00067 -0.58303 D69 -1.74074 0.00000 0.00000 -0.00097 -0.00098 -1.74172 D70 1.15244 0.00000 0.00000 -0.00058 -0.00060 1.15184 D71 0.09496 0.00000 0.00000 -0.00058 -0.00058 0.09438 D72 2.98814 0.00000 0.00000 -0.00019 -0.00020 2.98794 D73 0.58236 0.00000 0.00000 0.00067 0.00067 0.58303 D74 -2.80765 0.00000 0.00000 0.00106 0.00105 -2.80659 D75 -1.15244 0.00000 0.00000 0.00058 0.00060 -1.15184 D76 1.74074 0.00000 0.00000 0.00098 0.00099 1.74172 D77 -2.98814 0.00000 0.00000 0.00019 0.00020 -2.98794 D78 -0.09496 0.00000 0.00000 0.00058 0.00059 -0.09438 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -2.89403 0.00000 0.00000 -0.00038 -0.00037 -2.89440 D81 2.89404 0.00000 0.00000 0.00037 0.00037 2.89440 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.082526 0.001800 NO RMS Displacement 0.012332 0.001200 NO Predicted change in Energy=-2.737847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.779816 1.143624 -0.089023 2 8 0 1.779697 -1.143723 -0.089841 3 6 0 -2.114498 0.778896 -0.609129 4 1 0 -3.110656 1.139763 -0.321643 5 1 0 -1.944039 1.172373 -1.619379 6 6 0 -2.114578 -0.778218 -0.609688 7 1 0 -1.944159 -1.170988 -1.620220 8 1 0 -3.110774 -1.139189 -0.322462 9 6 0 2.580990 -0.000185 0.172342 10 1 0 3.465127 0.000007 -0.490260 11 1 0 2.888686 -0.000576 1.221863 12 6 0 0.716221 -0.691689 -0.867769 13 1 0 0.386992 -1.343069 -1.665113 14 6 0 0.716293 0.692257 -0.867274 15 1 0 0.387131 1.344241 -1.664152 16 6 0 -1.107107 -1.366042 0.356089 17 1 0 -0.970211 -2.444407 0.304101 18 6 0 -1.106965 1.365923 0.357068 19 1 0 -0.969956 2.444310 0.305852 20 6 0 -0.787057 -0.705808 1.528500 21 1 0 -0.323830 -1.245907 2.349341 22 6 0 -0.786983 0.704815 1.529005 23 1 0 -0.323699 1.244278 2.350233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.287348 0.000000 3 C 3.945785 4.373886 0.000000 4 H 4.896003 5.402185 1.097818 0.000000 5 H 4.026154 4.644352 1.097491 1.745330 0.000000 6 C 4.373886 3.945785 1.557113 2.180319 2.203035 7 H 4.644350 4.026153 2.203035 2.895961 2.343361 8 H 5.402185 4.896003 2.180319 2.278952 2.895960 9 C 1.420736 1.420736 4.823408 5.825662 5.006101 10 H 2.075844 2.075844 5.634981 6.675957 5.648755 11 H 2.063300 2.063300 5.384418 6.298800 5.727451 12 C 2.259658 1.393015 3.200388 4.277553 3.334161 13 H 3.256941 2.112072 3.446054 4.494765 3.429759 14 C 1.393015 2.259658 2.843856 3.891466 2.805983 15 H 2.112072 3.256941 2.773236 3.752153 2.337926 16 C 3.851088 2.929492 2.558757 3.279114 3.323625 17 H 4.537749 3.067403 3.540206 4.221295 4.210607 18 C 2.929491 3.851087 1.514351 2.127574 2.155110 19 H 3.067402 4.537747 2.218281 2.584219 2.504631 20 C 3.553254 3.065783 2.921627 3.496895 3.843867 21 H 4.010088 3.222557 4.007351 4.537839 4.921778 22 C 3.065783 3.553253 2.517817 3.002255 3.386697 23 H 3.222557 4.010086 3.490181 3.862249 4.288181 6 7 8 9 10 6 C 0.000000 7 H 1.097491 0.000000 8 H 1.097818 1.745330 0.000000 9 C 4.823408 5.006099 5.825662 0.000000 10 H 5.634981 5.648753 6.675957 1.104872 0.000000 11 H 5.384418 5.727450 6.298801 1.093696 1.806558 12 C 2.843856 2.805981 3.891466 2.244409 2.859623 13 H 2.773235 2.337925 3.752153 3.161203 3.557955 14 C 3.200387 3.334158 4.277552 2.244409 2.859623 15 H 3.446052 3.429755 4.494763 3.161203 3.557956 16 C 1.514351 2.155109 2.127575 3.937181 4.846414 17 H 2.218281 2.504631 2.584219 4.313074 5.126245 18 C 2.558757 3.323624 3.279115 3.937180 4.846413 19 H 3.540206 4.210606 4.221296 4.313072 5.126244 20 C 2.517817 3.386696 3.002256 3.698758 4.759689 21 H 3.490181 4.288180 3.862250 3.837854 4.896104 22 C 2.921627 3.843867 3.496896 3.698757 4.759689 23 H 4.007352 4.921777 4.537841 3.837853 4.896103 11 12 13 14 15 11 H 0.000000 12 C 3.092540 0.000000 13 H 4.049122 1.080946 0.000000 14 C 3.092540 1.383946 2.210777 0.000000 15 H 4.049122 2.210777 2.687310 1.080946 0.000000 16 C 4.310502 2.297196 2.513587 3.009651 3.695911 17 H 4.658936 2.699880 2.633012 3.749009 4.479983 18 C 4.310501 3.009651 3.695911 2.297195 2.513587 19 H 4.658934 3.749009 4.479983 2.699879 2.633012 20 C 3.755325 2.828807 3.461742 3.155056 3.971706 21 H 3.625233 3.426173 4.078057 3.896786 4.829333 22 C 3.755324 3.155055 3.971705 2.828807 3.461743 23 H 3.625231 3.896786 4.829333 3.426173 4.078058 16 17 18 19 20 16 C 0.000000 17 H 1.088262 0.000000 18 C 2.731965 3.813151 0.000000 19 H 3.813151 4.888717 1.088262 0.000000 20 C 1.383073 2.134344 2.401388 3.384016 0.000000 21 H 2.144997 2.457075 3.376997 4.267438 1.086309 22 C 2.401388 3.384016 1.383073 2.134344 1.410623 23 H 3.376997 4.267438 2.144997 2.457075 2.166283 21 22 23 21 H 0.000000 22 C 2.166283 0.000000 23 H 2.490186 1.086309 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 8 0 -1.796258 -1.143674 -0.080690 2 8 0 -1.796258 1.143674 -0.080690 3 6 0 2.082261 -0.778557 -0.707586 4 1 0 3.085965 -1.139476 -0.447738 5 1 0 1.884095 -1.171682 -1.712906 6 6 0 2.082260 0.778556 -0.707588 7 1 0 1.884093 1.171679 -1.712908 8 1 0 3.085965 1.139476 -0.447742 9 6 0 -2.589988 0.000000 0.203024 10 1 0 -3.492016 0.000000 -0.435009 11 1 0 -2.868699 0.000000 1.260611 12 6 0 -0.754563 0.691973 -0.887738 13 1 0 -0.447418 1.343655 -1.693602 14 6 0 -0.754563 -0.691973 -0.887738 15 1 0 -0.447418 -1.343655 -1.693602 16 6 0 1.101711 1.365983 0.285746 17 1 0 0.963391 2.444359 0.237931 18 6 0 1.101710 -1.365983 0.285748 19 1 0 0.963389 -2.444358 0.237933 20 6 0 0.814058 0.705312 1.466280 21 1 0 0.373561 1.245094 2.299746 22 6 0 0.814057 -0.705311 1.466281 23 1 0 0.373560 -1.245091 2.299747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555856 0.9995342 0.9276849 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3213210539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000213 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508382663 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.59D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.93D+01 9.37D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.60D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.27D-04 4.04D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-06 1.32D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.19D-10 3.49D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.91D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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. Calling FoFJK, ICntrl= 100127 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 8 0.000074874 0.000025329 -0.000073122 2 8 0.000074881 -0.000025287 -0.000073144 3 6 0.000001912 -0.000004593 -0.000001471 4 1 0.000000681 -0.000000496 -0.000000808 5 1 0.000000641 -0.000000907 -0.000000147 6 6 0.000001910 0.000004592 -0.000001470 7 1 0.000000638 0.000000906 -0.000000146 8 1 0.000000682 0.000000498 -0.000000804 9 6 -0.000021018 -0.000000032 0.000093238 10 1 -0.000022956 -0.000000004 0.000009477 11 1 -0.000003949 -0.000000004 0.000016777 12 6 -0.000050882 -0.000019199 0.000014909 13 1 0.000003782 -0.000002858 0.000002105 14 6 -0.000050869 0.000019196 0.000014922 15 1 0.000003783 0.000002857 0.000002107 16 6 0.000000242 0.000000163 -0.000003205 17 1 -0.000001112 0.000000298 -0.000002065 18 6 0.000000239 -0.000000161 -0.000003206 19 1 -0.000001114 -0.000000296 -0.000002064 20 6 -0.000005246 -0.000000561 0.000004215 21 1 -0.000000937 0.000000011 -0.000000156 22 6 -0.000005244 0.000000560 0.000004217 23 1 -0.000000937 -0.000000012 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093238 RMS 0.000024028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040364 RMS 0.000009098 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03069 0.00063 0.00221 0.00347 0.00459 Eigenvalues --- 0.01306 0.01321 0.01421 0.01616 0.01934 Eigenvalues --- 0.02124 0.02344 0.02522 0.02921 0.02965 Eigenvalues --- 0.03461 0.03960 0.04148 0.04428 0.04587 Eigenvalues --- 0.04935 0.05193 0.05339 0.05380 0.07062 Eigenvalues --- 0.07243 0.08108 0.08282 0.08303 0.09002 Eigenvalues --- 0.09826 0.10302 0.10537 0.11513 0.11667 Eigenvalues --- 0.11769 0.13213 0.14211 0.18124 0.19412 Eigenvalues --- 0.24398 0.25448 0.26690 0.27817 0.28202 Eigenvalues --- 0.31120 0.31986 0.32368 0.32884 0.33138 Eigenvalues --- 0.33170 0.33545 0.34490 0.35340 0.35347 Eigenvalues --- 0.35771 0.35910 0.36970 0.36976 0.40478 Eigenvalues --- 0.42298 0.43279 0.44131 Eigenvectors required to have negative eigenvalues: R18 R16 D43 D41 D10 1 0.56938 0.56938 -0.17252 0.17252 0.15267 D5 D73 D68 D30 D33 1 -0.15267 -0.12045 0.12045 0.11467 -0.11467 RFO step: Lambda0=2.656216870D-09 Lambda=-2.27427441D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295097 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68480 0.00001 0.00000 0.00027 0.00027 2.68507 R2 2.63242 0.00003 0.00000 -0.00032 -0.00032 2.63210 R3 2.68480 0.00001 0.00000 0.00027 0.00027 2.68507 R4 2.63242 0.00003 0.00000 -0.00032 -0.00032 2.63210 R5 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R6 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R7 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R8 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R12 2.08790 -0.00002 0.00000 -0.00020 -0.00020 2.08771 R13 2.06679 0.00001 0.00000 0.00022 0.00022 2.06701 R14 2.04269 0.00000 0.00000 -0.00004 -0.00004 2.04265 R15 2.61528 0.00003 0.00000 -0.00011 -0.00011 2.61517 R16 4.34107 0.00000 0.00000 0.00047 0.00047 4.34154 R17 2.04269 0.00000 0.00000 -0.00004 -0.00004 2.04265 R18 4.34107 0.00000 0.00000 0.00047 0.00047 4.34154 R19 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R20 2.61363 0.00000 0.00000 0.00004 0.00004 2.61366 R21 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R22 2.61363 0.00000 0.00000 0.00004 0.00004 2.61366 R23 2.05283 0.00000 0.00000 0.00002 0.00002 2.05285 R24 2.66569 0.00001 0.00000 0.00002 0.00002 2.66571 R25 2.05283 0.00000 0.00000 0.00002 0.00002 2.05285 A1 1.84673 0.00001 0.00000 0.00141 0.00138 1.84811 A2 1.84673 0.00001 0.00000 0.00141 0.00138 1.84811 A3 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A4 1.90579 0.00000 0.00000 -0.00003 -0.00003 1.90576 A5 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A6 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A7 1.92303 0.00000 0.00000 0.00004 0.00004 1.92307 A8 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A9 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A10 1.90579 0.00000 0.00000 -0.00003 -0.00003 1.90576 A11 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A12 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A13 1.92303 0.00000 0.00000 0.00004 0.00004 1.92307 A14 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A15 1.87131 0.00001 0.00000 0.00067 0.00065 1.87195 A16 1.91855 -0.00002 0.00000 -0.00016 -0.00015 1.91840 A17 1.91290 0.00001 0.00000 0.00006 0.00006 1.91296 A18 1.91855 -0.00002 0.00000 -0.00016 -0.00015 1.91840 A19 1.91290 0.00001 0.00000 0.00006 0.00006 1.91296 A20 1.92875 0.00001 0.00000 -0.00042 -0.00043 1.92832 A21 2.03634 0.00000 0.00000 -0.00066 -0.00066 2.03568 A22 1.90103 0.00000 0.00000 0.00036 0.00036 1.90138 A23 1.78562 0.00001 0.00000 0.00088 0.00088 1.78650 A24 2.21790 0.00000 0.00000 -0.00011 -0.00011 2.21779 A25 1.54513 0.00000 0.00000 -0.00008 -0.00008 1.54506 A26 1.86858 0.00000 0.00000 -0.00002 -0.00002 1.86856 A27 1.90103 0.00000 0.00000 0.00036 0.00036 1.90138 A28 2.03634 0.00000 0.00000 -0.00066 -0.00066 2.03568 A29 1.78562 0.00001 0.00000 0.00088 0.00088 1.78650 A30 2.21790 0.00000 0.00000 -0.00011 -0.00011 2.21779 A31 1.86858 0.00000 0.00000 -0.00002 -0.00002 1.86856 A32 1.54513 0.00000 0.00000 -0.00008 -0.00008 1.54506 A33 1.64519 0.00000 0.00000 -0.00016 -0.00016 1.64504 A34 2.02401 0.00000 0.00000 -0.00001 -0.00001 2.02401 A35 2.10512 0.00000 0.00000 -0.00006 -0.00006 2.10506 A36 1.73715 0.00000 0.00000 -0.00007 -0.00007 1.73709 A37 1.69896 0.00000 0.00000 0.00031 0.00032 1.69927 A38 2.07649 0.00000 0.00000 0.00003 0.00003 2.07652 A39 1.64519 0.00000 0.00000 -0.00016 -0.00016 1.64504 A40 2.02401 0.00000 0.00000 -0.00001 -0.00001 2.02401 A41 2.10512 0.00000 0.00000 -0.00006 -0.00006 2.10506 A42 1.73715 0.00000 0.00000 -0.00007 -0.00007 1.73709 A43 1.69896 0.00000 0.00000 0.00031 0.00031 1.69927 A44 2.07649 0.00000 0.00000 0.00003 0.00003 2.07652 A45 2.09655 0.00000 0.00000 0.00000 0.00000 2.09656 A46 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 A47 2.09081 0.00000 0.00000 0.00003 0.00003 2.09084 A48 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 A49 2.09655 0.00000 0.00000 0.00000 0.00000 2.09656 A50 2.09081 0.00000 0.00000 0.00003 0.00003 2.09084 D1 -0.31036 0.00004 0.00000 0.01118 0.01118 -0.29918 D2 1.77462 0.00001 0.00000 0.01129 0.01129 1.78591 D3 -2.38543 0.00001 0.00000 0.01070 0.01070 -2.37473 D4 0.19273 -0.00003 0.00000 -0.00687 -0.00687 0.18586 D5 -2.46547 -0.00002 0.00000 -0.00615 -0.00615 -2.47162 D6 2.16661 -0.00002 0.00000 -0.00634 -0.00635 2.16026 D7 0.31036 -0.00004 0.00000 -0.01118 -0.01118 0.29918 D8 -1.77462 -0.00001 0.00000 -0.01129 -0.01129 -1.78591 D9 2.38543 -0.00001 0.00000 -0.01070 -0.01070 2.37473 D10 2.46547 0.00002 0.00000 0.00615 0.00615 2.47162 D11 -0.19273 0.00003 0.00000 0.00687 0.00687 -0.18586 D12 -2.16661 0.00002 0.00000 0.00634 0.00635 -2.16026 D13 2.01875 0.00000 0.00000 -0.00003 -0.00003 2.01872 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09639 0.00000 0.00000 0.00003 0.00003 -2.09636 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.01874 0.00000 0.00000 0.00002 0.00002 -2.01872 D18 2.16805 0.00000 0.00000 0.00005 0.00005 2.16810 D19 -2.16805 0.00000 0.00000 -0.00006 -0.00006 -2.16810 D20 2.09639 0.00000 0.00000 -0.00003 -0.00003 2.09636 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -2.96238 0.00000 0.00000 0.00006 0.00006 -2.96232 D23 -1.16875 0.00000 0.00000 -0.00010 -0.00010 -1.16885 D24 1.55576 0.00000 0.00000 -0.00020 -0.00020 1.55556 D25 -0.96317 0.00000 0.00000 0.00006 0.00006 -0.96311 D26 0.83046 0.00000 0.00000 -0.00009 -0.00009 0.83036 D27 -2.72822 0.00000 0.00000 -0.00020 -0.00020 -2.72842 D28 1.21260 0.00000 0.00000 0.00010 0.00010 1.21270 D29 3.00623 0.00000 0.00000 -0.00006 -0.00005 3.00618 D30 -0.55244 0.00000 0.00000 -0.00016 -0.00016 -0.55260 D31 -1.21260 0.00000 0.00000 -0.00010 -0.00010 -1.21270 D32 -3.00624 0.00000 0.00000 0.00006 0.00006 -3.00618 D33 0.55244 0.00000 0.00000 0.00016 0.00016 0.55260 D34 0.96317 0.00000 0.00000 -0.00006 -0.00006 0.96311 D35 -0.83046 0.00000 0.00000 0.00010 0.00010 -0.83036 D36 2.72822 0.00000 0.00000 0.00020 0.00020 2.72842 D37 2.96238 0.00000 0.00000 -0.00006 -0.00006 2.96232 D38 1.16875 0.00000 0.00000 0.00010 0.00010 1.16885 D39 -1.55576 0.00000 0.00000 0.00021 0.00021 -1.55556 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.59409 -0.00001 0.00000 -0.00099 -0.00099 2.59310 D42 -1.91870 -0.00001 0.00000 -0.00116 -0.00117 -1.91987 D43 -2.59409 0.00001 0.00000 0.00099 0.00099 -2.59310 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 1.77040 0.00000 0.00000 -0.00018 -0.00018 1.77022 D46 1.91870 0.00001 0.00000 0.00116 0.00117 1.91987 D47 -1.77040 0.00000 0.00000 0.00018 0.00018 -1.77022 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.12435 0.00000 0.00000 0.00085 0.00084 3.12519 D50 -1.11259 0.00000 0.00000 0.00079 0.00079 -1.11180 D51 1.00142 0.00000 0.00000 0.00089 0.00089 1.00231 D52 -1.11676 0.00000 0.00000 0.00022 0.00022 -1.11654 D53 0.92948 0.00000 0.00000 0.00017 0.00017 0.92965 D54 3.04349 0.00000 0.00000 0.00027 0.00027 3.04376 D55 1.12656 0.00000 0.00000 0.00007 0.00007 1.12663 D56 -3.11038 0.00000 0.00000 0.00001 0.00001 -3.11036 D57 -0.99636 0.00000 0.00000 0.00011 0.00011 -0.99625 D58 -3.12435 0.00000 0.00000 -0.00085 -0.00084 -3.12519 D59 1.11259 0.00000 0.00000 -0.00079 -0.00079 1.11180 D60 -1.00142 0.00000 0.00000 -0.00089 -0.00089 -1.00231 D61 -1.12656 0.00000 0.00000 -0.00007 -0.00007 -1.12663 D62 3.11038 0.00000 0.00000 -0.00001 -0.00001 3.11036 D63 0.99636 0.00000 0.00000 -0.00011 -0.00011 0.99625 D64 1.11676 0.00000 0.00000 -0.00022 -0.00022 1.11654 D65 -0.92948 0.00000 0.00000 -0.00017 -0.00017 -0.92965 D66 -3.04350 0.00000 0.00000 -0.00027 -0.00027 -3.04376 D67 2.80659 0.00000 0.00000 -0.00025 -0.00025 2.80634 D68 -0.58303 0.00000 0.00000 -0.00016 -0.00016 -0.58319 D69 -1.74172 0.00000 0.00000 -0.00025 -0.00026 -1.74198 D70 1.15184 0.00000 0.00000 -0.00017 -0.00017 1.15167 D71 0.09438 0.00000 0.00000 -0.00013 -0.00013 0.09424 D72 2.98794 0.00000 0.00000 -0.00005 -0.00005 2.98789 D73 0.58303 0.00000 0.00000 0.00016 0.00016 0.58319 D74 -2.80659 0.00000 0.00000 0.00025 0.00025 -2.80634 D75 -1.15184 0.00000 0.00000 0.00017 0.00017 -1.15167 D76 1.74172 0.00000 0.00000 0.00025 0.00026 1.74198 D77 -2.98794 0.00000 0.00000 0.00005 0.00005 -2.98789 D78 -0.09438 0.00000 0.00000 0.00013 0.00013 -0.09424 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -2.89440 0.00000 0.00000 -0.00008 -0.00008 -2.89448 D81 2.89440 0.00000 0.00000 0.00008 0.00008 2.89448 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.020042 0.001800 NO RMS Displacement 0.002951 0.001200 NO Predicted change in Energy=-1.135808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780969 1.144012 -0.094303 2 8 0 1.780850 -1.144108 -0.095123 3 6 0 -2.114650 0.778892 -0.608276 4 1 0 -3.110515 1.139728 -0.319732 5 1 0 -1.945284 1.172380 -1.618707 6 6 0 -2.114731 -0.778215 -0.608833 7 1 0 -1.945406 -1.170997 -1.619546 8 1 0 -3.110634 -1.139154 -0.320549 9 6 0 2.579460 -0.000186 0.174238 10 1 0 3.469502 0.000003 -0.480235 11 1 0 2.878080 -0.000578 1.226500 12 6 0 0.715776 -0.691660 -0.870319 13 1 0 0.385410 -1.342929 -1.667252 14 6 0 0.715848 0.692230 -0.869823 15 1 0 0.385550 1.344104 -1.666289 16 6 0 -1.106264 -1.366035 0.355911 17 1 0 -0.969383 -2.444392 0.303742 18 6 0 -1.106122 1.365916 0.356890 19 1 0 -0.969129 2.444295 0.305494 20 6 0 -0.785202 -0.705814 1.528075 21 1 0 -0.321341 -1.245949 2.348552 22 6 0 -0.785129 0.704822 1.528581 23 1 0 -0.321212 1.244321 2.349444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.288120 0.000000 3 C 3.946305 4.374491 0.000000 4 H 4.896678 5.402944 1.097819 0.000000 5 H 4.026111 4.644513 1.097492 1.745326 0.000000 6 C 4.374491 3.946305 1.557107 2.180291 2.203038 7 H 4.644513 4.026111 2.203038 2.895936 2.343377 8 H 5.402944 4.896678 2.180291 2.278882 2.895935 9 C 1.420877 1.420877 4.822236 5.824022 5.006284 10 H 2.075776 2.075776 5.639664 6.679922 5.656014 11 H 2.063556 2.063556 5.375996 6.289230 5.721528 12 C 2.259763 1.392847 3.200390 4.277573 3.334062 13 H 3.256782 2.111486 3.445846 4.494540 3.429471 14 C 1.392847 2.259763 2.843877 3.891517 2.805886 15 H 2.111486 3.256782 2.773059 3.751994 2.337636 16 C 3.852161 2.930547 2.558752 3.279080 3.323646 17 H 4.538669 3.068161 3.540194 4.221265 4.210610 18 C 2.930547 3.852161 1.514355 2.127574 2.155141 19 H 3.068161 4.538669 2.218279 2.584248 2.504635 20 C 3.555166 3.067816 2.921605 3.496784 3.843909 21 H 4.012376 3.225077 4.007339 4.537696 4.921854 22 C 3.067817 3.555166 2.517790 3.002137 3.386737 23 H 3.225077 4.012376 3.490150 3.862079 4.288240 6 7 8 9 10 6 C 0.000000 7 H 1.097492 0.000000 8 H 1.097819 1.745326 0.000000 9 C 4.822236 5.006284 5.824022 0.000000 10 H 5.639664 5.656014 6.679922 1.104767 0.000000 11 H 5.375996 5.721528 6.289230 1.093814 1.806302 12 C 2.843877 2.805886 3.891517 2.245564 2.865932 13 H 2.773059 2.337636 3.751994 3.163527 3.567085 14 C 3.200390 3.334062 4.277573 2.245564 2.865932 15 H 3.445846 3.429471 4.494540 3.163527 3.567085 16 C 1.514355 2.155141 2.127574 3.934859 4.847972 17 H 2.218279 2.504635 2.584248 4.311056 5.127707 18 C 2.558752 3.323646 3.279080 3.934859 4.847972 19 H 3.540194 4.210610 4.221265 4.311056 5.127707 20 C 2.517790 3.386737 3.002137 3.694826 4.757520 21 H 3.490150 4.288240 3.862079 3.833303 4.891311 22 C 2.921605 3.843909 3.496784 3.694826 4.757520 23 H 4.007339 4.921854 4.537696 3.833303 4.891311 11 12 13 14 15 11 H 0.000000 12 C 3.090276 0.000000 13 H 4.048347 1.080923 0.000000 14 C 3.090276 1.383890 2.210645 0.000000 15 H 4.048347 2.210645 2.687033 1.080923 0.000000 16 C 4.300860 2.297444 2.513725 3.009812 3.695898 17 H 4.650450 2.700046 2.633155 3.749087 4.479907 18 C 4.300860 3.009812 3.695898 2.297444 2.513725 19 H 4.650450 3.749087 4.479907 2.700046 2.633155 20 C 3.742719 2.829387 3.462133 3.155566 3.972001 21 H 3.611959 3.426948 4.078674 3.897465 4.829805 22 C 3.742719 3.155566 3.972001 2.829387 3.462133 23 H 3.611959 3.897465 4.829805 3.426948 4.078674 16 17 18 19 20 16 C 0.000000 17 H 1.088260 0.000000 18 C 2.731952 3.813131 0.000000 19 H 3.813131 4.888687 1.088260 0.000000 20 C 1.383091 2.134377 2.401402 3.384039 0.000000 21 H 2.145027 2.457126 3.377046 4.267508 1.086322 22 C 2.401402 3.384039 1.383091 2.134377 1.410635 23 H 3.377046 4.267508 2.145027 2.457126 2.166324 21 22 23 21 H 0.000000 22 C 2.166324 0.000000 23 H 2.490270 1.086322 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 8 0 -1.797213 -1.144060 -0.083905 2 8 0 -1.797213 1.144060 -0.083905 3 6 0 2.082442 -0.778554 -0.706813 4 1 0 3.086024 -1.139441 -0.446446 5 1 0 1.884818 -1.171689 -1.712237 6 6 0 2.082442 0.778554 -0.706813 7 1 0 1.884817 1.171688 -1.712237 8 1 0 3.086024 1.139441 -0.446446 9 6 0 -2.587906 0.000000 0.207339 10 1 0 -3.495954 0.000000 -0.421912 11 1 0 -2.856893 0.000000 1.267563 12 6 0 -0.754282 0.691945 -0.888833 13 1 0 -0.446427 1.343517 -1.694485 14 6 0 -0.754282 -0.691945 -0.888833 15 1 0 -0.446427 -1.343517 -1.694485 16 6 0 1.101407 1.365976 0.286050 17 1 0 0.963072 2.444344 0.238129 18 6 0 1.101407 -1.365976 0.286050 19 1 0 0.963072 -2.444344 0.238129 20 6 0 0.813378 0.705318 1.466521 21 1 0 0.372690 1.245135 2.299880 22 6 0 0.813378 -0.705318 1.466521 23 1 0 0.372690 -1.245135 2.299880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547481 0.9995467 0.9277950 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2915484163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508383896 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.92D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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. Calling FoFJK, ICntrl= 100127 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 8 0.000004291 0.000001354 -0.000002323 2 8 0.000004291 -0.000001353 -0.000002325 3 6 0.000000454 -0.000000227 -0.000001186 4 1 0.000000180 -0.000000006 -0.000001552 5 1 0.000000820 -0.000000045 -0.000000849 6 6 0.000000454 0.000000228 -0.000001186 7 1 0.000000820 0.000000046 -0.000000849 8 1 0.000000180 0.000000007 -0.000001552 9 6 -0.000001229 -0.000000002 0.000006278 10 1 -0.000001277 -0.000000001 0.000002253 11 1 -0.000000858 -0.000000001 0.000002555 12 6 -0.000002403 -0.000001102 0.000001037 13 1 0.000001094 -0.000000139 0.000000434 14 6 -0.000002402 0.000001101 0.000001038 15 1 0.000001094 0.000000138 0.000000434 16 6 0.000000014 0.000000062 -0.000000514 17 1 -0.000000254 0.000000024 -0.000000505 18 6 0.000000014 -0.000000061 -0.000000515 19 1 -0.000000254 -0.000000024 -0.000000505 20 6 -0.000001247 0.000000050 -0.000000016 21 1 -0.000001268 0.000000026 -0.000000067 22 6 -0.000001247 -0.000000050 -0.000000016 23 1 -0.000001268 -0.000000026 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002028 RMS 0.000000493 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03069 0.00063 0.00201 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05189 0.05339 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11527 0.11667 Eigenvalues --- 0.11768 0.13195 0.14208 0.18121 0.19394 Eigenvalues --- 0.24392 0.25447 0.26694 0.27825 0.28226 Eigenvalues --- 0.31134 0.31985 0.32367 0.32918 0.33150 Eigenvalues --- 0.33165 0.33536 0.34475 0.35340 0.35347 Eigenvalues --- 0.35768 0.35907 0.36978 0.36984 0.40508 Eigenvalues --- 0.42293 0.43281 0.44124 Eigenvectors required to have negative eigenvalues: R18 R16 D43 D41 D10 1 0.56952 0.56952 -0.17245 0.17245 0.15233 D5 D73 D68 D30 D33 1 -0.15233 -0.12040 0.12040 0.11463 -0.11463 RFO step: Lambda0=9.904849510D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015201 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R2 2.63210 0.00000 0.00000 -0.00001 -0.00001 2.63208 R3 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R4 2.63210 0.00000 0.00000 -0.00001 -0.00001 2.63208 R5 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R6 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R7 2.94251 0.00000 0.00000 0.00000 0.00000 2.94251 R8 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R12 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 R13 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R14 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R15 2.61517 0.00000 0.00000 -0.00001 -0.00001 2.61517 R16 4.34154 0.00000 0.00000 0.00003 0.00003 4.34157 R17 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R18 4.34154 0.00000 0.00000 0.00003 0.00003 4.34157 R19 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R20 2.61366 0.00000 0.00000 0.00000 0.00000 2.61367 R21 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R22 2.61366 0.00000 0.00000 0.00000 0.00000 2.61367 R23 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R24 2.66571 0.00000 0.00000 0.00000 0.00000 2.66572 R25 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 A1 1.84811 0.00000 0.00000 0.00007 0.00007 1.84818 A2 1.84811 0.00000 0.00000 0.00007 0.00007 1.84818 A3 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A4 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A5 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A6 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A7 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A8 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A9 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A10 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A11 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A12 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A13 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A14 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A15 1.87195 0.00000 0.00000 0.00003 0.00003 1.87199 A16 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A17 1.91296 0.00000 0.00000 0.00000 0.00000 1.91297 A18 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A19 1.91296 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.92832 0.00000 0.00000 -0.00002 -0.00002 1.92830 A21 2.03568 0.00000 0.00000 -0.00003 -0.00003 2.03565 A22 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A23 1.78650 0.00000 0.00000 0.00005 0.00005 1.78655 A24 2.21779 0.00000 0.00000 -0.00001 -0.00001 2.21779 A25 1.54506 0.00000 0.00000 -0.00001 -0.00001 1.54505 A26 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A27 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A28 2.03568 0.00000 0.00000 -0.00003 -0.00003 2.03565 A29 1.78650 0.00000 0.00000 0.00005 0.00005 1.78655 A30 2.21779 0.00000 0.00000 -0.00001 -0.00001 2.21779 A31 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A32 1.54506 0.00000 0.00000 -0.00001 -0.00001 1.54505 A33 1.64504 0.00000 0.00000 -0.00001 -0.00001 1.64503 A34 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A35 2.10506 0.00000 0.00000 0.00000 0.00000 2.10505 A36 1.73709 0.00000 0.00000 0.00000 0.00000 1.73708 A37 1.69927 0.00000 0.00000 0.00002 0.00002 1.69929 A38 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A39 1.64504 0.00000 0.00000 -0.00001 -0.00001 1.64503 A40 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A41 2.10506 0.00000 0.00000 0.00000 0.00000 2.10505 A42 1.73709 0.00000 0.00000 0.00000 0.00000 1.73708 A43 1.69927 0.00000 0.00000 0.00002 0.00002 1.69929 A44 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A45 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A46 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A47 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A48 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A49 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A50 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 D1 -0.29918 0.00000 0.00000 0.00058 0.00058 -0.29860 D2 1.78591 0.00000 0.00000 0.00058 0.00058 1.78650 D3 -2.37473 0.00000 0.00000 0.00056 0.00056 -2.37418 D4 0.18586 0.00000 0.00000 -0.00036 -0.00036 0.18551 D5 -2.47162 0.00000 0.00000 -0.00032 -0.00032 -2.47194 D6 2.16026 0.00000 0.00000 -0.00033 -0.00033 2.15993 D7 0.29918 0.00000 0.00000 -0.00058 -0.00058 0.29860 D8 -1.78591 0.00000 0.00000 -0.00058 -0.00058 -1.78650 D9 2.37473 0.00000 0.00000 -0.00056 -0.00056 2.37418 D10 2.47162 0.00000 0.00000 0.00032 0.00032 2.47194 D11 -0.18586 0.00000 0.00000 0.00036 0.00036 -0.18551 D12 -2.16026 0.00000 0.00000 0.00033 0.00033 -2.15993 D13 2.01872 0.00000 0.00000 0.00000 0.00000 2.01872 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09636 0.00000 0.00000 0.00000 0.00000 -2.09636 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.01872 0.00000 0.00000 0.00000 0.00000 -2.01872 D18 2.16810 0.00000 0.00000 0.00000 0.00000 2.16811 D19 -2.16810 0.00000 0.00000 0.00000 0.00000 -2.16811 D20 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -2.96232 0.00000 0.00000 0.00000 0.00000 -2.96232 D23 -1.16885 0.00000 0.00000 -0.00001 -0.00001 -1.16886 D24 1.55556 0.00000 0.00000 -0.00001 -0.00001 1.55555 D25 -0.96311 0.00000 0.00000 0.00000 0.00000 -0.96311 D26 0.83036 0.00000 0.00000 -0.00001 -0.00001 0.83036 D27 -2.72842 0.00000 0.00000 -0.00001 -0.00001 -2.72843 D28 1.21270 0.00000 0.00000 0.00001 0.00001 1.21271 D29 3.00618 0.00000 0.00000 0.00000 0.00000 3.00618 D30 -0.55260 0.00000 0.00000 -0.00001 -0.00001 -0.55261 D31 -1.21270 0.00000 0.00000 -0.00001 -0.00001 -1.21271 D32 -3.00618 0.00000 0.00000 0.00000 0.00000 -3.00618 D33 0.55260 0.00000 0.00000 0.00001 0.00001 0.55261 D34 0.96311 0.00000 0.00000 0.00000 0.00000 0.96311 D35 -0.83036 0.00000 0.00000 0.00001 0.00001 -0.83036 D36 2.72842 0.00000 0.00000 0.00001 0.00001 2.72843 D37 2.96232 0.00000 0.00000 0.00000 0.00000 2.96232 D38 1.16885 0.00000 0.00000 0.00001 0.00001 1.16886 D39 -1.55556 0.00000 0.00000 0.00001 0.00001 -1.55555 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.59310 0.00000 0.00000 -0.00005 -0.00005 2.59305 D42 -1.91987 0.00000 0.00000 -0.00006 -0.00006 -1.91993 D43 -2.59310 0.00000 0.00000 0.00005 0.00005 -2.59305 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 1.77022 0.00000 0.00000 -0.00001 -0.00001 1.77021 D46 1.91987 0.00000 0.00000 0.00006 0.00006 1.91993 D47 -1.77022 0.00000 0.00000 0.00001 0.00001 -1.77021 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.12519 0.00000 0.00000 0.00004 0.00004 3.12524 D50 -1.11180 0.00000 0.00000 0.00004 0.00004 -1.11176 D51 1.00231 0.00000 0.00000 0.00005 0.00005 1.00236 D52 -1.11654 0.00000 0.00000 0.00001 0.00001 -1.11653 D53 0.92965 0.00000 0.00000 0.00001 0.00001 0.92966 D54 3.04376 0.00000 0.00000 0.00001 0.00001 3.04378 D55 1.12663 0.00000 0.00000 0.00000 0.00000 1.12664 D56 -3.11036 0.00000 0.00000 0.00000 0.00000 -3.11036 D57 -0.99625 0.00000 0.00000 0.00001 0.00001 -0.99624 D58 -3.12519 0.00000 0.00000 -0.00004 -0.00004 -3.12524 D59 1.11180 0.00000 0.00000 -0.00004 -0.00004 1.11176 D60 -1.00231 0.00000 0.00000 -0.00005 -0.00005 -1.00236 D61 -1.12663 0.00000 0.00000 0.00000 0.00000 -1.12664 D62 3.11036 0.00000 0.00000 0.00000 0.00000 3.11036 D63 0.99625 0.00000 0.00000 -0.00001 -0.00001 0.99624 D64 1.11654 0.00000 0.00000 -0.00001 -0.00001 1.11653 D65 -0.92965 0.00000 0.00000 -0.00001 -0.00001 -0.92966 D66 -3.04376 0.00000 0.00000 -0.00001 -0.00001 -3.04378 D67 2.80634 0.00000 0.00000 -0.00001 -0.00001 2.80633 D68 -0.58319 0.00000 0.00000 -0.00001 -0.00001 -0.58320 D69 -1.74198 0.00000 0.00000 -0.00001 -0.00001 -1.74199 D70 1.15167 0.00000 0.00000 -0.00001 -0.00001 1.15166 D71 0.09424 0.00000 0.00000 -0.00001 -0.00001 0.09424 D72 2.98789 0.00000 0.00000 0.00000 0.00000 2.98789 D73 0.58319 0.00000 0.00000 0.00001 0.00001 0.58320 D74 -2.80634 0.00000 0.00000 0.00001 0.00001 -2.80633 D75 -1.15167 0.00000 0.00000 0.00001 0.00001 -1.15166 D76 1.74198 0.00000 0.00000 0.00001 0.00001 1.74199 D77 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D78 -0.09424 0.00000 0.00000 0.00001 0.00001 -0.09424 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -2.89448 0.00000 0.00000 0.00000 0.00000 -2.89449 D81 2.89448 0.00000 0.00000 0.00000 0.00000 2.89449 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.802276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.4209 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3928 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4209 -DE/DX = 0.0 ! ! R4 R(2,12) 1.3928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0978 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5571 -DE/DX = 0.0 ! ! R8 R(3,18) 1.5144 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0975 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0978 -DE/DX = 0.0 ! ! R11 R(6,16) 1.5144 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0809 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3839 -DE/DX = 0.0 ! ! R16 R(12,16) 2.2974 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R18 R(14,18) 2.2974 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R20 R(16,20) 1.3831 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0883 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3831 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0863 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4106 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0863 -DE/DX = 0.0 ! ! A1 A(9,1,14) 105.8891 -DE/DX = 0.0 ! ! A2 A(9,2,12) 105.8891 -DE/DX = 0.0 ! ! A3 A(4,3,5) 105.3151 -DE/DX = 0.0 ! ! A4 A(4,3,6) 109.1918 -DE/DX = 0.0 ! ! A5 A(4,3,18) 108.0112 -DE/DX = 0.0 ! ! A6 A(5,3,6) 110.9904 -DE/DX = 0.0 ! ! A7 A(5,3,18) 110.1836 -DE/DX = 0.0 ! ! A8 A(6,3,18) 112.8241 -DE/DX = 0.0 ! ! A9 A(3,6,7) 110.9904 -DE/DX = 0.0 ! ! A10 A(3,6,8) 109.1918 -DE/DX = 0.0 ! ! A11 A(3,6,16) 112.8241 -DE/DX = 0.0 ! ! A12 A(7,6,8) 105.3151 -DE/DX = 0.0 ! ! A13 A(7,6,16) 110.1836 -DE/DX = 0.0 ! ! A14 A(8,6,16) 108.0112 -DE/DX = 0.0 ! ! A15 A(1,9,2) 107.255 -DE/DX = 0.0 ! ! A16 A(1,9,10) 109.9161 -DE/DX = 0.0 ! ! A17 A(1,9,11) 109.6047 -DE/DX = 0.0 ! ! A18 A(2,9,10) 109.9161 -DE/DX = 0.0 ! ! A19 A(2,9,11) 109.6047 -DE/DX = 0.0 ! ! A20 A(10,9,11) 110.4848 -DE/DX = 0.0 ! ! A21 A(2,12,13) 116.6362 -DE/DX = 0.0 ! ! A22 A(2,12,14) 108.9412 -DE/DX = 0.0 ! ! A23 A(2,12,16) 102.3591 -DE/DX = 0.0 ! ! A24 A(13,12,14) 127.0701 -DE/DX = 0.0 ! ! A25 A(13,12,16) 88.5252 -DE/DX = 0.0 ! ! A26 A(14,12,16) 107.0606 -DE/DX = 0.0 ! ! A27 A(1,14,12) 108.9412 -DE/DX = 0.0 ! ! A28 A(1,14,15) 116.6362 -DE/DX = 0.0 ! ! A29 A(1,14,18) 102.3591 -DE/DX = 0.0 ! ! A30 A(12,14,15) 127.0701 -DE/DX = 0.0 ! ! A31 A(12,14,18) 107.0606 -DE/DX = 0.0 ! ! A32 A(15,14,18) 88.5252 -DE/DX = 0.0 ! ! A33 A(6,16,12) 94.2537 -DE/DX = 0.0 ! ! A34 A(6,16,17) 115.9671 -DE/DX = 0.0 ! ! A35 A(6,16,20) 120.6109 -DE/DX = 0.0 ! ! A36 A(12,16,17) 99.5276 -DE/DX = 0.0 ! ! A37 A(12,16,20) 97.3611 -DE/DX = 0.0 ! ! A38 A(17,16,20) 118.9756 -DE/DX = 0.0 ! ! A39 A(3,18,14) 94.2537 -DE/DX = 0.0 ! ! A40 A(3,18,19) 115.9671 -DE/DX = 0.0 ! ! A41 A(3,18,22) 120.6109 -DE/DX = 0.0 ! ! A42 A(14,18,19) 99.5276 -DE/DX = 0.0 ! ! A43 A(14,18,22) 97.3611 -DE/DX = 0.0 ! ! A44 A(19,18,22) 118.9756 -DE/DX = 0.0 ! ! A45 A(16,20,21) 120.1238 -DE/DX = 0.0 ! ! A46 A(16,20,22) 118.5332 -DE/DX = 0.0 ! ! A47 A(21,20,22) 119.7966 -DE/DX = 0.0 ! ! A48 A(18,22,20) 118.5332 -DE/DX = 0.0 ! ! A49 A(18,22,23) 120.1238 -DE/DX = 0.0 ! ! A50 A(20,22,23) 119.7966 -DE/DX = 0.0 ! ! D1 D(14,1,9,2) -17.1419 -DE/DX = 0.0 ! ! D2 D(14,1,9,10) 102.3252 -DE/DX = 0.0 ! ! D3 D(14,1,9,11) -136.0622 -DE/DX = 0.0 ! ! D4 D(9,1,14,12) 10.6493 -DE/DX = 0.0 ! ! D5 D(9,1,14,15) -141.6133 -DE/DX = 0.0 ! ! D6 D(9,1,14,18) 123.7739 -DE/DX = 0.0 ! ! D7 D(12,2,9,1) 17.1419 -DE/DX = 0.0 ! ! D8 D(12,2,9,10) -102.3252 -DE/DX = 0.0 ! ! D9 D(12,2,9,11) 136.0622 -DE/DX = 0.0 ! ! D10 D(9,2,12,13) 141.6133 -DE/DX = 0.0 ! ! D11 D(9,2,12,14) -10.6493 -DE/DX = 0.0 ! ! D12 D(9,2,12,16) -123.7739 -DE/DX = 0.0 ! ! D13 D(4,3,6,7) 115.6642 -DE/DX = 0.0 ! ! D14 D(4,3,6,8) 0.0 -DE/DX = 0.0 ! ! D15 D(4,3,6,16) -120.1126 -DE/DX = 0.0 ! ! D16 D(5,3,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(5,3,6,8) -115.6642 -DE/DX = 0.0 ! ! D18 D(5,3,6,16) 124.2232 -DE/DX = 0.0 ! ! D19 D(18,3,6,7) -124.2232 -DE/DX = 0.0 ! ! D20 D(18,3,6,8) 120.1126 -DE/DX = 0.0 ! ! D21 D(18,3,6,16) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,18,14) -169.7286 -DE/DX = 0.0 ! ! D23 D(4,3,18,19) -66.9701 -DE/DX = 0.0 ! ! D24 D(4,3,18,22) 89.1268 -DE/DX = 0.0 ! ! D25 D(5,3,18,14) -55.1822 -DE/DX = 0.0 ! ! D26 D(5,3,18,19) 47.5763 -DE/DX = 0.0 ! ! D27 D(5,3,18,22) -156.3267 -DE/DX = 0.0 ! ! D28 D(6,3,18,14) 69.4829 -DE/DX = 0.0 ! ! D29 D(6,3,18,19) 172.2414 -DE/DX = 0.0 ! ! D30 D(6,3,18,22) -31.6617 -DE/DX = 0.0 ! ! D31 D(3,6,16,12) -69.4829 -DE/DX = 0.0 ! ! D32 D(3,6,16,17) -172.2414 -DE/DX = 0.0 ! ! D33 D(3,6,16,20) 31.6617 -DE/DX = 0.0 ! ! D34 D(7,6,16,12) 55.1822 -DE/DX = 0.0 ! ! D35 D(7,6,16,17) -47.5763 -DE/DX = 0.0 ! ! D36 D(7,6,16,20) 156.3267 -DE/DX = 0.0 ! ! D37 D(8,6,16,12) 169.7286 -DE/DX = 0.0 ! ! D38 D(8,6,16,17) 66.9701 -DE/DX = 0.0 ! ! D39 D(8,6,16,20) -89.1268 -DE/DX = 0.0 ! ! D40 D(2,12,14,1) 0.0 -DE/DX = 0.0 ! ! D41 D(2,12,14,15) 148.5736 -DE/DX = 0.0 ! ! D42 D(2,12,14,18) -110.0003 -DE/DX = 0.0 ! ! D43 D(13,12,14,1) -148.5736 -DE/DX = 0.0 ! ! D44 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D45 D(13,12,14,18) 101.4261 -DE/DX = 0.0 ! ! D46 D(16,12,14,1) 110.0003 -DE/DX = 0.0 ! ! D47 D(16,12,14,15) -101.4261 -DE/DX = 0.0 ! ! D48 D(16,12,14,18) 0.0 -DE/DX = 0.0 ! ! D49 D(2,12,16,6) 179.0604 -DE/DX = 0.0 ! ! D50 D(2,12,16,17) -63.7016 -DE/DX = 0.0 ! ! D51 D(2,12,16,20) 57.4282 -DE/DX = 0.0 ! ! D52 D(13,12,16,6) -63.9731 -DE/DX = 0.0 ! ! D53 D(13,12,16,17) 53.265 -DE/DX = 0.0 ! ! D54 D(13,12,16,20) 174.3947 -DE/DX = 0.0 ! ! D55 D(14,12,16,6) 64.5512 -DE/DX = 0.0 ! ! D56 D(14,12,16,17) -178.2107 -DE/DX = 0.0 ! ! D57 D(14,12,16,20) -57.081 -DE/DX = 0.0 ! ! D58 D(1,14,18,3) -179.0604 -DE/DX = 0.0 ! ! D59 D(1,14,18,19) 63.7016 -DE/DX = 0.0 ! ! D60 D(1,14,18,22) -57.4282 -DE/DX = 0.0 ! ! D61 D(12,14,18,3) -64.5512 -DE/DX = 0.0 ! ! D62 D(12,14,18,19) 178.2107 -DE/DX = 0.0 ! ! D63 D(12,14,18,22) 57.081 -DE/DX = 0.0 ! ! D64 D(15,14,18,3) 63.9731 -DE/DX = 0.0 ! ! D65 D(15,14,18,19) -53.265 -DE/DX = 0.0 ! ! D66 D(15,14,18,22) -174.3947 -DE/DX = 0.0 ! ! D67 D(6,16,20,21) 160.7917 -DE/DX = 0.0 ! ! D68 D(6,16,20,22) -33.4143 -DE/DX = 0.0 ! ! D69 D(12,16,20,21) -99.8079 -DE/DX = 0.0 ! ! D70 D(12,16,20,22) 65.9861 -DE/DX = 0.0 ! ! D71 D(17,16,20,21) 5.3997 -DE/DX = 0.0 ! ! D72 D(17,16,20,22) 171.1937 -DE/DX = 0.0 ! ! D73 D(3,18,22,20) 33.4143 -DE/DX = 0.0 ! ! D74 D(3,18,22,23) -160.7917 -DE/DX = 0.0 ! ! D75 D(14,18,22,20) -65.9861 -DE/DX = 0.0 ! ! D76 D(14,18,22,23) 99.8079 -DE/DX = 0.0 ! ! D77 D(19,18,22,20) -171.1937 -DE/DX = 0.0 ! ! D78 D(19,18,22,23) -5.3997 -DE/DX = 0.0 ! ! D79 D(16,20,22,18) 0.0 -DE/DX = 0.0 ! ! D80 D(16,20,22,23) -165.8417 -DE/DX = 0.0 ! ! D81 D(21,20,22,18) 165.8417 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780969 1.144012 -0.094303 2 8 0 1.780850 -1.144108 -0.095123 3 6 0 -2.114650 0.778892 -0.608276 4 1 0 -3.110515 1.139728 -0.319732 5 1 0 -1.945284 1.172380 -1.618707 6 6 0 -2.114731 -0.778215 -0.608833 7 1 0 -1.945406 -1.170997 -1.619546 8 1 0 -3.110634 -1.139154 -0.320549 9 6 0 2.579460 -0.000186 0.174238 10 1 0 3.469502 0.000003 -0.480235 11 1 0 2.878080 -0.000578 1.226500 12 6 0 0.715776 -0.691660 -0.870319 13 1 0 0.385410 -1.342929 -1.667252 14 6 0 0.715848 0.692230 -0.869823 15 1 0 0.385550 1.344104 -1.666289 16 6 0 -1.106264 -1.366035 0.355911 17 1 0 -0.969383 -2.444392 0.303742 18 6 0 -1.106122 1.365916 0.356890 19 1 0 -0.969129 2.444295 0.305494 20 6 0 -0.785202 -0.705814 1.528075 21 1 0 -0.321341 -1.245949 2.348552 22 6 0 -0.785129 0.704822 1.528581 23 1 0 -0.321212 1.244321 2.349444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.288120 0.000000 3 C 3.946305 4.374491 0.000000 4 H 4.896678 5.402944 1.097819 0.000000 5 H 4.026111 4.644513 1.097492 1.745326 0.000000 6 C 4.374491 3.946305 1.557107 2.180291 2.203038 7 H 4.644513 4.026111 2.203038 2.895936 2.343377 8 H 5.402944 4.896678 2.180291 2.278882 2.895935 9 C 1.420877 1.420877 4.822236 5.824022 5.006284 10 H 2.075776 2.075776 5.639664 6.679922 5.656014 11 H 2.063556 2.063556 5.375996 6.289230 5.721528 12 C 2.259763 1.392847 3.200390 4.277573 3.334062 13 H 3.256782 2.111486 3.445846 4.494540 3.429471 14 C 1.392847 2.259763 2.843877 3.891517 2.805886 15 H 2.111486 3.256782 2.773059 3.751994 2.337636 16 C 3.852161 2.930547 2.558752 3.279080 3.323646 17 H 4.538669 3.068161 3.540194 4.221265 4.210610 18 C 2.930547 3.852161 1.514355 2.127574 2.155141 19 H 3.068161 4.538669 2.218279 2.584248 2.504635 20 C 3.555166 3.067816 2.921605 3.496784 3.843909 21 H 4.012376 3.225077 4.007339 4.537696 4.921854 22 C 3.067817 3.555166 2.517790 3.002137 3.386737 23 H 3.225077 4.012376 3.490150 3.862079 4.288240 6 7 8 9 10 6 C 0.000000 7 H 1.097492 0.000000 8 H 1.097819 1.745326 0.000000 9 C 4.822236 5.006284 5.824022 0.000000 10 H 5.639664 5.656014 6.679922 1.104767 0.000000 11 H 5.375996 5.721528 6.289230 1.093814 1.806302 12 C 2.843877 2.805886 3.891517 2.245564 2.865932 13 H 2.773059 2.337636 3.751994 3.163527 3.567085 14 C 3.200390 3.334062 4.277573 2.245564 2.865932 15 H 3.445846 3.429471 4.494540 3.163527 3.567085 16 C 1.514355 2.155141 2.127574 3.934859 4.847972 17 H 2.218279 2.504635 2.584248 4.311056 5.127707 18 C 2.558752 3.323646 3.279080 3.934859 4.847972 19 H 3.540194 4.210610 4.221265 4.311056 5.127707 20 C 2.517790 3.386737 3.002137 3.694826 4.757520 21 H 3.490150 4.288240 3.862079 3.833303 4.891311 22 C 2.921605 3.843909 3.496784 3.694826 4.757520 23 H 4.007339 4.921854 4.537696 3.833303 4.891311 11 12 13 14 15 11 H 0.000000 12 C 3.090276 0.000000 13 H 4.048347 1.080923 0.000000 14 C 3.090276 1.383890 2.210645 0.000000 15 H 4.048347 2.210645 2.687033 1.080923 0.000000 16 C 4.300860 2.297444 2.513725 3.009812 3.695898 17 H 4.650450 2.700046 2.633155 3.749087 4.479907 18 C 4.300860 3.009812 3.695898 2.297444 2.513725 19 H 4.650450 3.749087 4.479907 2.700046 2.633155 20 C 3.742719 2.829387 3.462133 3.155566 3.972001 21 H 3.611959 3.426948 4.078674 3.897465 4.829805 22 C 3.742719 3.155566 3.972001 2.829387 3.462133 23 H 3.611959 3.897465 4.829805 3.426948 4.078674 16 17 18 19 20 16 C 0.000000 17 H 1.088260 0.000000 18 C 2.731952 3.813131 0.000000 19 H 3.813131 4.888687 1.088260 0.000000 20 C 1.383091 2.134377 2.401402 3.384039 0.000000 21 H 2.145027 2.457126 3.377046 4.267508 1.086322 22 C 2.401402 3.384039 1.383091 2.134377 1.410635 23 H 3.377046 4.267508 2.145027 2.457126 2.166324 21 22 23 21 H 0.000000 22 C 2.166324 0.000000 23 H 2.490270 1.086322 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 8 0 -1.797213 -1.144060 -0.083905 2 8 0 -1.797213 1.144060 -0.083905 3 6 0 2.082442 -0.778554 -0.706813 4 1 0 3.086024 -1.139441 -0.446446 5 1 0 1.884818 -1.171689 -1.712237 6 6 0 2.082442 0.778554 -0.706813 7 1 0 1.884817 1.171688 -1.712237 8 1 0 3.086024 1.139441 -0.446446 9 6 0 -2.587906 0.000000 0.207339 10 1 0 -3.495954 0.000000 -0.421912 11 1 0 -2.856893 0.000000 1.267563 12 6 0 -0.754282 0.691945 -0.888833 13 1 0 -0.446427 1.343517 -1.694485 14 6 0 -0.754282 -0.691945 -0.888833 15 1 0 -0.446427 -1.343517 -1.694485 16 6 0 1.101407 1.365976 0.286050 17 1 0 0.963072 2.444344 0.238129 18 6 0 1.101407 -1.365976 0.286050 19 1 0 0.963072 -2.444344 0.238129 20 6 0 0.813378 0.705318 1.466521 21 1 0 0.372690 1.245135 2.299880 22 6 0 0.813378 -0.705318 1.466521 23 1 0 0.372690 -1.245135 2.299880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547481 0.9995467 0.9277950 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32861 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19094 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13048 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17941 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32650 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50197 0.52860 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68524 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84293 0.84680 0.86690 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93421 0.93754 0.96259 0.97252 1.00716 Alpha virt. eigenvalues -- 1.03544 1.05396 1.10862 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13933 1.17505 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29166 1.29974 1.35117 1.35529 1.39205 Alpha virt. eigenvalues -- 1.41891 1.43946 1.46726 1.52507 1.53451 Alpha virt. eigenvalues -- 1.58714 1.61230 1.63174 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69285 1.72603 1.75015 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89312 1.89465 Alpha virt. eigenvalues -- 1.92898 1.92921 1.94404 1.94935 1.96436 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05550 2.08380 2.10160 2.14053 2.17035 Alpha virt. eigenvalues -- 2.17828 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33738 2.36659 2.37549 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42923 2.45239 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48476 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55447 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62670 2.65632 2.70684 2.73183 Alpha virt. eigenvalues -- 2.74072 2.74487 2.76871 2.77475 2.77828 Alpha virt. eigenvalues -- 2.78805 2.85036 2.86851 2.89115 2.92680 Alpha virt. eigenvalues -- 2.96295 2.98242 3.05994 3.08746 3.13860 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41620 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06086 4.19339 Alpha virt. eigenvalues -- 4.25312 4.38480 4.40768 4.48633 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69346 4.78009 5.04300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.217373 -0.045908 0.000340 -0.000026 0.000146 0.000182 2 O -0.045908 8.217373 0.000182 -0.000001 -0.000005 0.000340 3 C 0.000340 0.000182 4.967725 0.378316 0.365185 0.332939 4 H -0.000026 -0.000001 0.378316 0.635978 -0.043608 -0.035255 5 H 0.000146 -0.000005 0.365185 -0.043608 0.660570 -0.029230 6 C 0.000182 0.000340 0.332939 -0.035255 -0.029230 4.967725 7 H -0.000005 0.000146 -0.029230 0.004889 -0.012933 0.365185 8 H -0.000001 -0.000026 -0.035255 -0.012370 0.004889 0.378316 9 C 0.265490 0.265490 0.000009 0.000000 -0.000011 0.000009 10 H -0.050006 -0.050006 0.000003 0.000000 0.000001 0.000003 11 H -0.033600 -0.033600 -0.000003 0.000000 -0.000001 -0.000003 12 C -0.041714 0.229493 -0.008329 0.000407 0.000505 -0.016308 13 H 0.002105 -0.033542 0.000206 0.000013 -0.000488 -0.002767 14 C 0.229493 -0.041714 -0.016308 0.002053 -0.005765 -0.008329 15 H -0.033542 0.002105 -0.002767 -0.000262 0.007395 0.000206 16 C -0.000027 -0.020554 -0.037161 0.002363 0.001760 0.370082 17 H -0.000014 0.000674 0.005274 -0.000116 -0.000169 -0.051644 18 C -0.020554 -0.000027 0.370082 -0.035075 -0.037317 -0.037161 19 H 0.000674 -0.000014 -0.051644 -0.000863 -0.001711 0.005274 20 C 0.002491 0.001432 -0.028527 0.001868 0.000902 -0.029267 21 H -0.000014 0.000501 -0.000059 -0.000001 0.000016 0.005447 22 C 0.001432 0.002491 -0.029267 -0.005954 0.003701 -0.028527 23 H 0.000501 -0.000014 0.005447 -0.000057 -0.000195 -0.000059 7 8 9 10 11 12 1 O -0.000005 -0.000001 0.265490 -0.050006 -0.033600 -0.041714 2 O 0.000146 -0.000026 0.265490 -0.050006 -0.033600 0.229493 3 C -0.029230 -0.035255 0.000009 0.000003 -0.000003 -0.008329 4 H 0.004889 -0.012370 0.000000 0.000000 0.000000 0.000407 5 H -0.012933 0.004889 -0.000011 0.000001 -0.000001 0.000505 6 C 0.365185 0.378316 0.000009 0.000003 -0.000003 -0.016308 7 H 0.660570 -0.043608 -0.000011 0.000001 -0.000001 -0.005765 8 H -0.043608 0.635978 0.000000 0.000000 0.000000 0.002053 9 C -0.000011 0.000000 4.533671 0.354442 0.379874 -0.060601 10 H 0.000001 0.000000 0.354442 0.717121 -0.069591 0.004741 11 H -0.000001 0.000000 0.379874 -0.069591 0.635387 0.004916 12 C -0.005765 0.002053 -0.060601 0.004741 0.004916 4.863917 13 H 0.007395 -0.000262 0.005298 0.000719 -0.000319 0.375792 14 C 0.000505 0.000407 -0.060601 0.004741 0.004916 0.509228 15 H -0.000488 0.000013 0.005298 0.000719 -0.000319 -0.044836 16 C -0.037317 -0.035075 0.001017 -0.000104 0.000221 0.111983 17 H -0.001711 -0.000863 -0.000071 0.000000 0.000004 -0.008895 18 C 0.001760 0.002363 0.001017 -0.000104 0.000221 -0.006194 19 H -0.000169 -0.000116 -0.000071 0.000000 0.000004 0.001023 20 C 0.003701 -0.005954 0.002104 0.000171 -0.000030 -0.014386 21 H -0.000195 -0.000057 0.000110 0.000002 0.000092 -0.000075 22 C 0.000902 0.001868 0.002104 0.000171 -0.000030 -0.027203 23 H 0.000016 -0.000001 0.000110 0.000002 0.000092 0.000268 13 14 15 16 17 18 1 O 0.002105 0.229493 -0.033542 -0.000027 -0.000014 -0.020554 2 O -0.033542 -0.041714 0.002105 -0.020554 0.000674 -0.000027 3 C 0.000206 -0.016308 -0.002767 -0.037161 0.005274 0.370082 4 H 0.000013 0.002053 -0.000262 0.002363 -0.000116 -0.035075 5 H -0.000488 -0.005765 0.007395 0.001760 -0.000169 -0.037317 6 C -0.002767 -0.008329 0.000206 0.370082 -0.051644 -0.037161 7 H 0.007395 0.000505 -0.000488 -0.037317 -0.001711 0.001760 8 H -0.000262 0.000407 0.000013 -0.035075 -0.000863 0.002363 9 C 0.005298 -0.060601 0.005298 0.001017 -0.000071 0.001017 10 H 0.000719 0.004741 0.000719 -0.000104 0.000000 -0.000104 11 H -0.000319 0.004916 -0.000319 0.000221 0.000004 0.000221 12 C 0.375792 0.509228 -0.044836 0.111983 -0.008895 -0.006194 13 H 0.596157 -0.044836 -0.000350 -0.024671 -0.000276 0.001523 14 C -0.044836 4.863917 0.375792 -0.006194 0.001023 0.111983 15 H -0.000350 0.375792 0.596157 0.001523 -0.000047 -0.024671 16 C -0.024671 -0.006194 0.001523 4.967491 0.372389 -0.024129 17 H -0.000276 0.001023 -0.000047 0.372389 0.641149 0.000183 18 C 0.001523 0.111983 -0.024671 -0.024129 0.000183 4.967491 19 H -0.000047 -0.008895 -0.000276 0.000183 -0.000004 0.372389 20 C -0.000234 -0.027203 0.001155 0.559878 -0.037075 -0.045032 21 H -0.000106 0.000268 0.000012 -0.047152 -0.008520 0.005745 22 C 0.001155 -0.014386 -0.000234 -0.045032 0.007073 0.559878 23 H 0.000012 -0.000075 -0.000106 0.005745 -0.000153 -0.047152 19 20 21 22 23 1 O 0.000674 0.002491 -0.000014 0.001432 0.000501 2 O -0.000014 0.001432 0.000501 0.002491 -0.000014 3 C -0.051644 -0.028527 -0.000059 -0.029267 0.005447 4 H -0.000863 0.001868 -0.000001 -0.005954 -0.000057 5 H -0.001711 0.000902 0.000016 0.003701 -0.000195 6 C 0.005274 -0.029267 0.005447 -0.028527 -0.000059 7 H -0.000169 0.003701 -0.000195 0.000902 0.000016 8 H -0.000116 -0.005954 -0.000057 0.001868 -0.000001 9 C -0.000071 0.002104 0.000110 0.002104 0.000110 10 H 0.000000 0.000171 0.000002 0.000171 0.000002 11 H 0.000004 -0.000030 0.000092 -0.000030 0.000092 12 C 0.001023 -0.014386 -0.000075 -0.027203 0.000268 13 H -0.000047 -0.000234 -0.000106 0.001155 0.000012 14 C -0.008895 -0.027203 0.000268 -0.014386 -0.000075 15 H -0.000276 0.001155 0.000012 -0.000234 -0.000106 16 C 0.000183 0.559878 -0.047152 -0.045032 0.005745 17 H -0.000004 -0.037075 -0.008520 0.007073 -0.000153 18 C 0.372389 -0.045032 0.005745 0.559878 -0.047152 19 H 0.641149 0.007073 -0.000153 -0.037075 -0.008520 20 C 0.007073 4.818136 0.376925 0.515927 -0.048274 21 H -0.000153 0.376925 0.643519 -0.048274 -0.007616 22 C -0.037075 0.515927 -0.048274 4.818136 0.376925 23 H -0.008520 -0.048274 -0.007616 0.376925 0.643519 Mulliken charges: 1 1 O -0.494816 2 O -0.494816 3 C -0.187159 4 H 0.107699 5 H 0.086364 6 C -0.187159 7 H 0.086364 8 H 0.107699 9 C 0.305324 10 H 0.086975 11 H 0.111766 12 C 0.129981 13 H 0.117525 14 C 0.129981 15 H 0.117525 16 C -0.117217 17 H 0.081787 18 C -0.117217 19 H 0.081787 20 C -0.055782 21 H 0.079586 22 C -0.055782 23 H 0.079586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.494816 2 O -0.494816 3 C 0.006903 6 C 0.006903 9 C 0.504065 12 C 0.247506 14 C 0.247506 16 C -0.035430 18 C -0.035430 20 C 0.023804 22 C 0.023804 APT charges: 1 1 O -0.645900 2 O -0.645900 3 C 0.091088 4 H -0.050452 5 H -0.044354 6 C 0.091088 7 H -0.044354 8 H -0.050452 9 C 0.807133 10 H -0.126124 11 H -0.050796 12 C 0.310163 13 H 0.011976 14 C 0.310163 15 H 0.011976 16 C 0.094580 17 H -0.021801 18 C 0.094580 19 H -0.021801 20 C -0.070019 21 H 0.009614 22 C -0.070019 23 H 0.009614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.645900 2 O -0.645900 3 C -0.003719 6 C -0.003719 9 C 0.630213 12 C 0.322139 14 C 0.322139 16 C 0.072779 18 C 0.072779 20 C -0.060405 22 C -0.060405 Electronic spatial extent (au): = 1484.5027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0000 Z= -1.0826 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4500 YY= -66.3476 ZZ= -62.1799 XY= 0.0000 XZ= -2.8311 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5425 YY= -2.3551 ZZ= 1.8126 XY= 0.0000 XZ= -2.8311 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8773 YYY= 0.0000 ZZZ= -0.9535 XYY= 4.1259 XXY= 0.0000 XXZ= 0.4493 XZZ= -10.9229 YZZ= 0.0000 YYZ= -2.7878 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8226 YYYY= -453.9187 ZZZZ= -375.2953 XXXY= 0.0000 XXXZ= -18.8823 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.4169 ZZZY= 0.0000 XXYY= -281.2483 XXZZ= -254.8873 YYZZ= -134.6220 XXYZ= 0.0000 YYXZ= -1.2657 ZZXY= 0.0000 N-N= 6.492915484163D+02 E-N=-2.463739805133D+03 KE= 4.958947056215D+02 Exact polarizability: 114.278 0.000 96.972 1.760 0.000 95.988 Approx polarizability: 164.575 0.000 178.093 17.137 0.000 168.039 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -523.0336 -5.8355 -4.5892 -4.5640 0.0003 0.0005 Low frequencies --- 0.0009 66.2145 109.6937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1715950 6.5687956 5.5612560 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 -- -523.0336 66.2047 109.6930 Red. masses -- 7.0508 3.4197 2.2785 Frc consts -- 1.1364 0.0088 0.0162 IR Inten -- 0.5177 0.3248 1.3446 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 2 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 3 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 4 1 -0.06 -0.02 0.15 0.01 0.00 -0.33 0.01 0.00 0.08 5 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 6 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 7 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.06 0.00 0.03 8 1 -0.06 0.02 0.15 -0.01 0.00 0.33 0.01 0.00 0.08 9 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 10 1 0.01 0.00 0.01 0.00 0.02 0.00 -0.13 0.00 0.62 11 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.56 0.00 0.35 12 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 13 1 -0.21 -0.16 -0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 14 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 15 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 16 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 17 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 18 6 -0.28 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 19 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 20 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 21 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.10 0.00 -0.03 22 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 23 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.10 0.00 -0.03 4 5 6 A A A Frequencies -- 131.9976 162.5577 167.1892 Red. masses -- 4.3926 2.6098 4.6834 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0197 0.0412 1.0369 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 2 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 3 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.04 4 1 0.20 0.19 0.12 0.09 0.18 0.39 0.05 0.00 0.14 5 1 0.22 -0.16 0.12 0.40 -0.13 0.09 0.18 0.00 0.01 6 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.04 7 1 -0.22 -0.16 -0.12 -0.40 -0.13 -0.09 0.18 0.00 0.01 8 1 -0.20 0.19 -0.12 -0.09 0.18 -0.39 0.05 0.00 0.14 9 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 0.00 10 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.24 11 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.19 0.00 -0.07 12 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 13 1 0.00 0.04 0.03 0.01 0.04 -0.01 -0.13 0.02 -0.08 14 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 15 1 0.00 0.04 -0.03 -0.01 0.04 0.01 -0.13 -0.02 -0.08 16 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 17 1 -0.31 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 18 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 19 1 0.31 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 20 6 -0.08 -0.04 -0.04 0.04 -0.09 0.03 -0.22 0.00 -0.13 21 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.38 0.00 -0.21 22 6 0.08 -0.04 0.04 -0.04 -0.09 -0.03 -0.22 0.00 -0.13 23 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.38 0.00 -0.21 7 8 9 A A A Frequencies -- 233.0300 265.3244 391.5567 Red. masses -- 4.1755 4.0960 3.2645 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0765 0.7659 3.5929 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 2 8 -0.20 0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 3 6 -0.05 -0.12 -0.06 0.24 0.00 0.07 0.01 0.01 -0.10 4 1 -0.02 -0.21 -0.29 0.18 -0.01 0.29 0.06 -0.02 -0.30 5 1 -0.28 -0.05 -0.04 0.43 0.00 0.03 -0.18 0.01 -0.06 6 6 0.05 -0.12 0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 7 1 0.28 -0.05 0.04 0.43 0.00 0.03 -0.18 -0.01 -0.06 8 1 0.02 -0.21 0.29 0.18 0.01 0.29 0.06 0.02 -0.30 9 6 0.00 -0.10 0.00 -0.15 0.00 0.03 -0.04 0.00 0.01 10 1 0.00 -0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 11 1 0.00 -0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.02 12 6 -0.08 0.18 0.03 -0.08 0.01 0.07 0.10 0.00 0.17 13 1 -0.15 0.25 0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 14 6 0.08 0.18 -0.03 -0.08 -0.01 0.07 0.10 0.00 0.17 15 1 0.15 0.25 -0.05 -0.13 0.03 0.02 0.16 0.03 0.17 16 6 -0.07 -0.06 -0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 17 1 -0.01 -0.05 -0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 18 6 0.07 -0.06 0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 19 1 0.01 -0.05 0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 20 6 -0.05 0.01 -0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 21 1 -0.08 0.03 -0.06 0.01 -0.01 -0.09 -0.33 0.02 -0.16 22 6 0.05 0.01 0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 23 1 0.08 0.03 0.06 0.01 0.01 -0.09 -0.33 -0.02 -0.16 10 11 12 A A A Frequencies -- 527.8859 548.8436 582.5927 Red. masses -- 3.2738 5.4729 3.7753 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8731 0.0041 1.3011 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.01 -0.05 0.02 0.01 0.00 0.04 -0.01 0.09 2 8 0.03 0.01 0.05 -0.02 0.01 0.00 -0.04 -0.01 -0.09 3 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 4 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 -0.07 -0.02 0.16 5 1 0.14 -0.05 -0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 6 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 7 1 -0.14 -0.05 0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 8 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 0.07 -0.02 -0.16 9 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 10 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 11 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 12 6 -0.12 0.01 -0.10 0.01 0.02 0.02 0.20 -0.01 0.22 13 1 -0.05 0.05 -0.03 0.00 0.04 0.03 0.36 0.06 0.34 14 6 0.12 0.01 0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 15 1 0.05 0.05 0.03 0.00 0.04 -0.03 -0.36 0.06 -0.34 16 6 0.09 0.02 0.05 0.08 -0.06 -0.16 0.07 0.03 0.03 17 1 -0.04 0.00 -0.02 -0.09 -0.07 0.10 0.04 0.03 -0.02 18 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.03 19 1 0.04 0.00 0.02 0.09 -0.07 -0.10 -0.04 0.03 0.02 20 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.03 21 1 -0.52 -0.08 -0.20 0.04 -0.02 -0.32 -0.27 0.01 -0.09 22 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 0.12 0.03 0.03 23 1 0.52 -0.08 0.20 -0.04 -0.02 0.32 0.27 0.01 0.09 13 14 15 A A A Frequencies -- 596.8555 701.2133 744.3389 Red. masses -- 5.4456 1.1726 6.5374 Frc consts -- 1.1430 0.3397 2.1340 IR Inten -- 2.3493 18.3917 1.4491 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 2 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 3 6 -0.13 -0.05 0.13 0.00 0.01 0.00 0.00 -0.01 0.01 4 1 -0.09 0.10 0.21 0.00 0.00 -0.01 0.01 -0.03 -0.06 5 1 0.09 0.04 0.05 0.00 0.02 0.00 -0.06 0.03 0.01 6 6 -0.13 0.05 0.13 0.00 -0.01 0.00 0.00 0.01 0.01 7 1 0.09 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 0.01 8 1 -0.09 -0.10 0.21 0.00 0.00 -0.01 0.01 0.03 -0.06 9 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 10 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 11 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 12 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 13 1 0.21 -0.01 0.16 -0.26 -0.07 -0.21 -0.01 0.27 0.13 14 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 15 1 0.21 0.01 0.16 -0.26 0.07 -0.21 -0.01 -0.27 0.13 16 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 17 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 18 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 19 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 20 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 21 1 0.03 -0.21 -0.08 0.37 0.03 0.18 -0.20 -0.05 -0.09 22 6 0.07 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 23 1 0.03 0.21 -0.08 0.37 -0.03 0.18 -0.20 0.05 -0.09 16 17 18 A A A Frequencies -- 777.7469 816.5144 817.6010 Red. masses -- 1.1463 1.5046 1.6577 Frc consts -- 0.4085 0.5910 0.6529 IR Inten -- 15.5525 26.7024 0.3102 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.02 0.01 0.01 0.03 0.04 -0.02 2 8 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.03 0.04 0.02 3 6 -0.02 0.02 -0.03 0.05 -0.01 -0.01 -0.04 0.02 -0.01 4 1 -0.05 0.11 0.21 0.09 0.01 -0.15 -0.08 0.02 0.11 5 1 0.20 -0.11 -0.02 -0.09 0.02 0.01 0.08 0.03 -0.04 6 6 -0.02 -0.02 -0.03 -0.05 -0.01 0.01 0.04 0.02 0.01 7 1 0.20 0.11 -0.02 0.09 0.02 -0.01 -0.08 0.03 0.04 8 1 -0.05 -0.11 0.21 -0.09 0.01 0.15 0.08 0.02 -0.11 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.11 0.00 0.00 0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 12 6 -0.01 -0.02 0.00 -0.11 -0.06 0.02 -0.06 -0.06 0.02 13 1 0.37 0.18 0.33 0.37 0.20 0.44 0.13 0.04 0.19 14 6 -0.01 0.02 0.00 0.11 -0.06 -0.02 0.06 -0.06 -0.02 15 1 0.37 -0.18 0.33 -0.37 0.20 -0.44 -0.13 0.04 -0.19 16 6 -0.01 -0.04 -0.01 -0.02 0.02 -0.02 0.03 -0.06 0.01 17 1 0.12 -0.02 0.04 0.12 0.04 0.07 -0.48 -0.14 -0.29 18 6 -0.01 0.04 -0.01 0.02 0.02 0.02 -0.03 -0.06 -0.01 19 1 0.12 0.02 0.04 -0.12 0.04 -0.07 0.48 -0.14 0.29 20 6 -0.04 0.00 -0.02 -0.01 -0.01 -0.05 0.07 0.04 0.07 21 1 0.28 0.08 0.09 0.20 0.05 0.02 -0.22 0.01 -0.06 22 6 -0.04 0.00 -0.02 0.01 -0.01 0.05 -0.07 0.04 -0.07 23 1 0.28 -0.08 0.09 -0.20 0.05 -0.02 0.22 0.01 0.06 19 20 21 A A A Frequencies -- 833.5558 845.7680 866.0572 Red. masses -- 1.7081 1.8832 3.8540 Frc consts -- 0.6993 0.7937 1.7032 IR Inten -- 1.0431 1.4223 11.2094 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 0.13 -0.10 2 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 0.13 0.10 3 6 0.00 0.10 0.12 0.12 -0.10 -0.04 0.01 -0.01 0.01 4 1 -0.02 -0.22 -0.24 0.11 -0.30 -0.28 0.03 -0.01 -0.05 5 1 -0.34 0.40 0.06 -0.14 0.10 -0.07 -0.03 0.00 0.01 6 6 0.00 -0.10 0.12 0.12 0.10 -0.04 -0.01 -0.01 -0.01 7 1 -0.34 -0.40 0.06 -0.14 -0.10 -0.07 0.03 0.00 -0.01 8 1 -0.02 0.22 -0.24 0.11 0.30 -0.28 -0.03 -0.01 0.05 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.00 10 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 12 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.20 0.10 13 1 0.13 0.07 0.12 0.17 0.10 0.16 -0.31 -0.38 -0.15 14 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.20 -0.10 15 1 0.13 -0.07 0.12 0.17 -0.10 0.16 0.31 -0.38 0.15 16 6 0.00 -0.06 -0.05 -0.07 0.08 0.02 0.01 0.03 0.00 17 1 0.12 -0.05 -0.11 -0.26 0.06 0.03 0.22 0.06 0.12 18 6 0.00 0.06 -0.05 -0.07 -0.08 0.02 -0.01 0.03 0.00 19 1 0.12 0.05 -0.11 -0.26 -0.06 0.03 -0.22 0.06 -0.12 20 6 0.01 0.00 -0.06 -0.05 0.01 0.02 -0.04 -0.01 -0.03 21 1 0.13 0.02 -0.01 0.26 -0.02 0.20 0.15 0.01 0.05 22 6 0.01 0.00 -0.06 -0.05 -0.01 0.02 0.04 -0.01 0.03 23 1 0.13 -0.02 -0.01 0.26 0.02 0.20 -0.15 0.01 -0.05 22 23 24 A A A Frequencies -- 923.1150 959.7916 960.8229 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7700 0.1627 0.7490 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 3 6 -0.10 -0.04 0.10 -0.02 0.03 0.01 0.07 -0.04 -0.01 4 1 -0.16 -0.21 0.12 0.02 0.15 0.01 0.09 -0.07 -0.12 5 1 -0.22 -0.25 0.21 0.01 -0.02 0.03 -0.09 -0.05 0.02 6 6 0.10 -0.04 -0.10 -0.02 -0.03 0.01 -0.07 -0.04 0.01 7 1 0.22 -0.25 -0.21 0.01 0.02 0.03 0.09 -0.05 -0.02 8 1 0.16 -0.21 -0.12 0.02 -0.15 0.01 -0.09 -0.07 0.12 9 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 10 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 11 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 12 6 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 13 1 0.05 0.03 0.07 -0.08 -0.16 -0.12 -0.04 -0.01 0.00 14 6 0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 15 1 -0.05 0.03 -0.07 -0.08 0.16 -0.12 0.04 -0.01 0.00 16 6 -0.08 0.13 0.03 0.07 0.00 0.01 -0.01 0.10 0.00 17 1 -0.25 0.12 0.08 -0.40 -0.08 -0.36 0.03 0.11 0.10 18 6 0.08 0.13 -0.03 0.07 0.00 0.01 0.01 0.10 0.00 19 1 0.25 0.12 -0.08 -0.40 0.08 -0.36 -0.03 0.11 -0.10 20 6 -0.02 -0.04 0.05 -0.06 0.02 -0.01 0.13 -0.04 -0.03 21 1 0.09 -0.23 0.24 0.31 0.09 0.14 -0.53 -0.12 -0.32 22 6 0.02 -0.04 -0.05 -0.06 -0.02 -0.01 -0.13 -0.04 0.03 23 1 -0.09 -0.23 -0.24 0.31 -0.09 0.14 0.53 -0.12 0.32 25 26 27 A A A Frequencies -- 970.1224 1007.0443 1015.1472 Red. masses -- 3.5654 1.7362 5.8033 Frc consts -- 1.9770 1.0374 3.5236 IR Inten -- 62.0261 6.5479 2.2634 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.17 -0.02 0.00 0.02 0.00 0.00 0.18 -0.07 2 8 0.06 0.17 0.02 0.00 0.02 0.00 0.00 -0.18 -0.07 3 6 0.03 -0.01 -0.01 -0.06 0.03 0.06 0.02 0.03 -0.02 4 1 0.02 -0.03 -0.02 -0.05 0.04 0.05 -0.01 -0.04 0.02 5 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 6 6 -0.03 -0.01 0.01 0.06 0.03 -0.06 0.02 -0.03 -0.02 7 1 0.02 -0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 8 1 -0.02 -0.03 0.02 0.05 0.04 -0.05 -0.01 0.04 0.02 9 6 0.00 -0.35 0.00 0.00 -0.02 0.00 0.39 0.00 -0.14 10 1 0.00 -0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.21 11 1 0.00 -0.51 0.00 0.00 -0.05 0.00 0.31 0.00 -0.16 12 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 13 1 0.38 -0.25 -0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 14 6 -0.05 0.00 0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 15 1 -0.38 -0.25 0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 16 6 0.00 0.04 0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 17 1 -0.07 0.03 0.00 0.50 0.01 0.25 0.12 0.05 -0.04 18 6 0.00 0.04 -0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 19 1 0.07 0.03 0.00 -0.50 0.01 -0.25 0.12 -0.05 -0.04 20 6 0.02 -0.02 -0.02 0.00 0.05 0.10 0.01 0.04 0.03 21 1 0.02 -0.02 -0.02 -0.34 -0.04 -0.02 -0.09 0.05 -0.02 22 6 -0.02 -0.02 0.02 0.00 0.05 -0.10 0.01 -0.04 0.03 23 1 -0.02 -0.02 0.02 0.34 -0.04 0.02 -0.09 -0.05 -0.02 28 29 30 A A A Frequencies -- 1022.4425 1044.4254 1068.8749 Red. masses -- 2.8215 2.0373 1.8667 Frc consts -- 1.7378 1.3094 1.2565 IR Inten -- 4.5573 5.0412 80.0319 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.09 0.00 0.03 2 8 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 0.03 3 6 0.03 0.15 -0.05 0.09 0.01 0.15 -0.01 0.01 0.01 4 1 0.04 0.19 -0.05 0.21 -0.05 -0.40 0.05 0.15 -0.04 5 1 0.18 0.31 -0.14 -0.40 0.14 0.19 -0.03 -0.06 0.04 6 6 0.03 -0.15 -0.05 -0.09 0.01 -0.15 -0.01 -0.01 0.01 7 1 0.18 -0.31 -0.14 0.40 0.14 -0.19 -0.03 0.06 0.04 8 1 0.04 -0.19 -0.05 -0.21 -0.05 0.40 0.05 -0.15 -0.04 9 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.01 10 1 -0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 -0.12 11 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 12 6 0.02 0.02 -0.03 0.03 0.01 -0.01 0.05 0.10 -0.04 13 1 0.05 0.10 0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 14 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.05 -0.10 -0.04 15 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 16 6 -0.04 0.13 -0.04 0.08 -0.04 0.04 0.04 0.00 0.01 17 1 0.19 0.16 -0.33 -0.12 -0.08 -0.08 -0.14 -0.02 -0.06 18 6 -0.04 -0.13 -0.04 -0.08 -0.04 -0.04 0.04 0.00 0.01 19 1 0.19 -0.16 -0.33 0.12 -0.08 0.08 -0.14 0.02 -0.06 20 6 -0.01 0.12 0.13 -0.04 0.02 0.06 -0.01 -0.04 -0.01 21 1 -0.18 0.10 0.07 -0.06 0.02 0.05 0.03 -0.10 0.05 22 6 -0.01 -0.12 0.13 0.04 0.02 -0.06 -0.01 0.04 -0.01 23 1 -0.18 -0.10 0.07 0.06 0.02 -0.05 0.03 0.10 0.05 31 32 33 A A A Frequencies -- 1077.9240 1107.4514 1157.9039 Red. masses -- 3.0381 1.7213 1.5083 Frc consts -- 2.0798 1.2438 1.1914 IR Inten -- 1.2364 4.9593 8.3302 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.05 0.09 -0.01 0.00 0.00 0.02 -0.02 0.04 2 8 0.12 0.05 -0.09 -0.01 0.00 0.00 0.02 0.02 0.04 3 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 4 1 0.00 -0.03 -0.04 -0.09 -0.24 0.07 0.01 0.01 -0.01 5 1 -0.02 0.03 0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 6 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 7 1 0.02 0.03 -0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 8 1 0.00 -0.03 0.04 -0.09 0.24 0.07 0.01 -0.01 -0.01 9 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 10 1 0.00 0.30 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 11 1 0.00 0.01 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 12 6 -0.13 0.00 0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 13 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 -0.07 0.12 0.06 14 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 15 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 -0.07 -0.12 0.06 16 6 0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 17 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 18 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 19 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 20 6 -0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 21 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 22 6 0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 23 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 34 35 36 A A A Frequencies -- 1181.5993 1185.4378 1196.5805 Red. masses -- 1.1239 1.1605 2.1785 Frc consts -- 0.9245 0.9608 1.8377 IR Inten -- 43.6592 0.0069 263.5682 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.12 -0.03 -0.09 2 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.12 0.03 -0.09 3 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 4 1 -0.03 -0.01 0.04 0.04 0.10 -0.02 0.05 0.12 -0.04 5 1 0.14 0.29 -0.14 0.02 0.07 -0.03 0.03 0.08 -0.03 6 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 7 1 0.14 -0.29 -0.14 -0.02 0.07 0.03 0.03 -0.08 -0.03 8 1 -0.03 0.01 0.04 -0.04 0.10 0.02 0.05 -0.12 -0.04 9 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.12 0.00 0.06 10 1 -0.03 0.00 0.04 0.00 -0.01 0.00 -0.03 0.00 -0.06 11 1 0.10 0.00 -0.01 0.00 0.01 0.00 -0.18 0.00 0.04 12 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 0.04 0.07 13 1 -0.01 -0.03 -0.05 0.03 0.00 0.01 -0.38 0.38 0.22 14 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.04 0.07 15 1 -0.01 0.03 -0.05 -0.03 0.00 -0.01 -0.38 -0.38 0.22 16 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.00 0.00 0.00 17 1 -0.23 -0.02 0.34 0.24 0.05 -0.49 -0.11 0.00 0.15 18 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.00 0.00 0.00 19 1 -0.23 0.02 0.34 -0.24 0.05 0.49 -0.11 0.00 0.15 20 6 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 21 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.02 0.18 -0.10 22 6 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 23 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.02 -0.18 -0.10 37 38 39 A A A Frequencies -- 1206.3027 1224.4342 1280.9863 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9242 0.9768 1.0549 IR Inten -- 0.3495 2.7724 3.4831 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 2 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 -0.01 -0.03 4 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.49 -0.15 5 1 0.00 0.00 0.00 -0.14 -0.21 0.15 -0.08 -0.42 0.13 6 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 7 1 0.00 0.00 0.00 -0.14 0.21 0.15 0.08 -0.42 -0.13 8 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.49 0.15 9 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.04 0.00 11 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.01 0.01 13 1 0.03 -0.08 -0.02 0.12 -0.07 -0.02 0.01 -0.05 -0.03 14 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.01 -0.01 15 1 -0.03 -0.08 0.02 0.12 0.07 -0.02 -0.01 -0.05 0.03 16 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 17 1 0.00 0.00 0.00 0.01 0.02 0.13 -0.03 -0.01 0.01 18 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 19 1 0.00 0.00 0.00 0.01 -0.02 0.13 0.03 -0.01 -0.01 20 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 21 1 0.00 0.01 0.00 0.02 0.18 -0.09 -0.01 0.02 -0.01 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 23 1 0.00 0.01 0.00 0.02 -0.18 -0.09 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1300.8734 1315.7691 1359.3639 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6176 8.6555 0.9237 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.13 -0.05 0.05 0.08 -0.05 4 1 0.02 0.04 -0.02 -0.13 -0.27 0.13 -0.13 -0.29 0.13 5 1 0.00 -0.05 0.01 -0.23 -0.42 0.23 -0.18 -0.37 0.17 6 6 0.00 0.00 0.00 0.06 -0.13 -0.05 -0.05 0.08 0.05 7 1 0.00 -0.05 -0.01 -0.23 0.42 0.23 0.18 -0.37 -0.17 8 1 -0.02 0.04 0.02 -0.13 0.27 0.13 0.13 -0.29 -0.13 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.06 -0.06 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 13 1 -0.36 0.46 0.22 -0.13 0.07 0.02 -0.01 0.00 0.00 14 6 -0.06 -0.06 0.05 0.02 0.02 0.00 0.00 0.00 0.00 15 1 0.36 0.46 -0.22 -0.13 -0.07 0.02 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 17 1 0.01 0.00 0.01 -0.06 0.02 0.04 0.16 -0.01 -0.28 18 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 19 1 -0.01 0.00 -0.01 -0.06 -0.02 0.04 -0.16 -0.01 0.28 20 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 21 1 0.00 -0.02 0.01 0.04 0.14 -0.12 0.03 0.22 -0.12 22 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 23 1 0.00 -0.02 -0.01 0.04 -0.14 -0.12 -0.03 0.22 0.12 43 44 45 A A A Frequencies -- 1396.4411 1452.0546 1455.9559 Red. masses -- 1.5739 1.3485 2.7889 Frc consts -- 1.8083 1.6753 3.4832 IR Inten -- 2.6864 4.8760 55.3946 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 2 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 3 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 4 1 0.05 0.17 -0.08 0.01 0.01 -0.02 -0.12 -0.24 0.04 5 1 0.10 0.22 -0.07 0.01 0.00 0.00 -0.01 -0.20 0.10 6 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 7 1 -0.10 0.22 0.07 -0.01 0.00 0.00 -0.01 0.20 0.10 8 1 -0.05 0.17 0.08 -0.01 0.01 0.02 -0.12 0.24 0.04 9 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.02 10 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 11 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 12 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.22 0.01 13 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.40 -0.16 -0.17 14 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.22 0.01 15 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.40 0.16 -0.17 16 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.07 0.06 -0.07 17 1 0.16 0.05 -0.33 0.01 0.00 -0.01 -0.20 0.04 0.15 18 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.07 -0.06 -0.07 19 1 -0.16 0.05 0.33 -0.01 0.00 0.01 -0.20 -0.04 0.15 20 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.08 0.05 21 1 0.06 0.41 -0.26 0.00 0.01 -0.01 -0.02 0.09 -0.06 22 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.08 0.05 23 1 -0.06 0.41 0.26 0.00 0.01 0.01 -0.02 -0.09 -0.06 46 47 48 A A A Frequencies -- 1475.5990 1500.6864 1522.8915 Red. masses -- 1.8948 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5778 IR Inten -- 13.3636 0.7425 8.9363 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 0.02 0.01 0.03 -0.04 -0.03 -0.04 0.03 0.04 4 1 -0.06 -0.05 0.08 -0.01 0.24 0.43 0.01 -0.24 -0.42 5 1 -0.12 -0.08 0.08 -0.45 0.21 -0.01 0.45 -0.22 0.01 6 6 -0.01 -0.02 0.01 -0.03 -0.04 0.03 -0.04 -0.03 0.04 7 1 -0.12 0.08 0.08 0.45 0.21 0.01 0.45 0.22 0.01 8 1 -0.06 0.05 0.08 0.01 0.24 -0.43 0.01 0.24 -0.42 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.01 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 0.03 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 12 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 13 1 -0.06 0.03 0.05 -0.02 0.01 0.00 -0.07 0.03 0.04 14 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 15 1 -0.06 -0.03 0.05 0.02 0.01 0.00 -0.07 -0.03 0.04 16 6 0.06 -0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 -0.01 17 1 -0.21 -0.01 0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 18 6 0.06 0.01 -0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 19 1 -0.21 0.01 0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 20 6 -0.02 0.12 0.03 -0.01 -0.01 0.02 0.00 -0.02 0.01 21 1 -0.07 -0.25 0.27 0.00 0.05 -0.01 0.00 0.01 -0.01 22 6 -0.02 -0.12 0.03 0.01 -0.01 -0.02 0.00 0.02 0.01 23 1 -0.07 0.25 0.27 0.00 0.05 0.01 0.00 -0.01 -0.01 49 50 51 A A A Frequencies -- 1558.5246 1565.1533 1606.7275 Red. masses -- 1.1610 3.7015 3.9083 Frc consts -- 1.6615 5.3425 5.9447 IR Inten -- 11.4135 9.1873 1.7508 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 8 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.01 0.03 4 1 0.01 -0.01 -0.05 0.06 0.00 -0.22 -0.03 0.05 0.12 5 1 0.06 0.00 -0.01 0.27 0.02 -0.08 -0.20 0.00 0.07 6 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 0.01 -0.03 7 1 0.06 0.00 -0.01 0.27 -0.02 -0.08 0.20 0.00 -0.07 8 1 0.01 0.01 -0.05 0.06 0.00 -0.22 0.03 0.05 -0.12 9 6 -0.08 0.00 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 10 1 0.38 0.00 -0.58 -0.18 0.00 0.27 0.00 0.00 0.00 11 1 0.66 0.00 0.20 -0.34 0.00 -0.09 0.00 0.00 0.00 12 6 0.01 0.02 0.00 -0.01 0.18 0.02 0.01 0.00 0.00 13 1 0.00 0.00 -0.02 0.13 -0.08 -0.17 -0.02 -0.01 -0.02 14 6 0.01 -0.02 0.00 -0.01 -0.18 0.02 -0.01 0.00 0.00 15 1 0.00 0.00 -0.02 0.13 0.08 -0.17 0.02 -0.01 0.02 16 6 -0.01 -0.02 0.02 -0.04 -0.09 0.11 -0.09 -0.09 0.22 17 1 0.01 -0.02 0.00 0.03 -0.10 0.01 0.15 -0.11 -0.25 18 6 -0.01 0.02 0.02 -0.04 0.09 0.11 0.09 -0.09 -0.22 19 1 0.01 0.02 0.00 0.03 0.10 0.01 -0.15 -0.11 0.25 20 6 0.00 0.04 -0.02 0.02 0.23 -0.11 0.07 0.12 -0.22 21 1 0.00 -0.04 0.03 -0.01 -0.20 0.16 0.01 -0.45 0.09 22 6 0.00 -0.04 -0.02 0.02 -0.23 -0.11 -0.07 0.12 0.22 23 1 0.00 0.04 0.03 -0.01 0.20 0.16 -0.01 -0.45 -0.09 52 53 54 A A A Frequencies -- 2952.6302 3014.8028 3030.0712 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5056 5.6815 5.7370 IR Inten -- 202.8067 36.2568 74.7284 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 -0.04 0.03 0.02 -0.03 0.03 0.02 4 1 0.01 0.00 0.00 0.52 -0.17 0.15 0.48 -0.16 0.14 5 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 -0.10 -0.16 -0.43 6 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 7 1 0.00 0.00 0.00 0.09 -0.14 0.39 -0.10 0.16 -0.43 8 1 0.01 0.00 0.00 -0.52 -0.17 -0.15 0.48 0.16 0.14 9 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 20 6 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 6 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 55 56 57 A A A Frequencies -- 3033.9451 3058.2034 3095.9311 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1881 IR Inten -- 2.5999 52.0548 40.0080 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 4 1 0.39 -0.14 0.09 0.43 -0.15 0.11 0.00 0.00 0.00 5 1 0.10 0.20 0.52 0.09 0.19 0.48 0.00 0.00 0.00 6 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 7 1 -0.10 0.20 -0.52 0.09 -0.19 0.48 0.00 0.00 0.00 8 1 -0.39 -0.14 -0.09 0.43 0.15 0.11 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.96 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 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 6 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 58 59 60 A A A Frequencies -- 3158.4330 3161.3372 3181.0556 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7194 2.0151 26.5376 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 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 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 8 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 17 1 -0.08 0.63 -0.03 -0.09 0.67 -0.03 0.04 -0.30 0.02 18 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 19 1 0.08 0.63 0.03 -0.09 -0.67 -0.03 -0.04 -0.30 -0.02 20 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 21 1 0.12 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 22 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 23 1 -0.12 -0.16 0.24 0.08 0.10 -0.16 -0.26 -0.31 0.49 61 62 63 A A A Frequencies -- 3196.8093 3234.7369 3254.3463 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7681 0.1552 7.2807 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 13 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.21 -0.44 0.51 14 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 15 1 0.00 0.00 0.00 0.21 -0.43 -0.52 -0.21 0.44 0.51 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.260261805.559681945.19389 X 0.99964 0.00000 -0.02681 Y 0.00000 1.00000 0.00000 Z 0.02681 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95475 0.99955 0.92780 1 imaginary frequencies ignored. Zero-point vibrational energy 506374.9 (Joules/Mol) 121.02651 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.82 189.91 233.88 240.55 (Kelvin) 335.28 381.74 563.36 759.51 789.66 838.22 858.74 1008.89 1070.94 1119.00 1174.78 1176.34 1199.30 1216.87 1246.06 1328.15 1380.92 1382.41 1395.79 1448.91 1460.57 1471.06 1502.69 1537.87 1550.89 1593.37 1665.96 1700.06 1705.58 1721.61 1735.60 1761.69 1843.05 1871.66 1893.10 1955.82 2009.16 2089.18 2094.79 2123.06 2159.15 2191.10 2242.37 2251.90 2311.72 4248.17 4337.62 4359.59 4365.16 4400.07 4454.35 4544.27 4548.45 4576.82 4599.49 4654.06 4682.27 Zero-point correction= 0.192868 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157855 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350529 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.822 25.145 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.941 3.274 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.467 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.626 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246459D-72 -72.608255 -167.186685 Total V=0 0.127258D+17 16.104687 37.082412 Vib (Bot) 0.518645D-86 -86.285130 -198.678854 Vib (Bot) 1 0.311679D+01 0.493708 1.136804 Vib (Bot) 2 0.186726D+01 0.271204 0.624471 Vib (Bot) 3 0.154368D+01 0.188558 0.434172 Vib (Bot) 4 0.124267D+01 0.094355 0.217261 Vib (Bot) 5 0.120647D+01 0.081518 0.187702 Vib (Bot) 6 0.844080D+00 -0.073617 -0.169508 Vib (Bot) 7 0.730121D+00 -0.136605 -0.314545 Vib (Bot) 8 0.457995D+00 -0.339140 -0.780898 Vib (Bot) 9 0.303557D+00 -0.517759 -1.192184 Vib (Bot) 10 0.286250D+00 -0.543254 -1.250888 Vib (Bot) 11 0.260879D+00 -0.583561 -1.343698 Vib (Bot) 12 0.250986D+00 -0.600350 -1.382357 Vib (V=0) 0.267801D+03 2.427812 5.590243 Vib (V=0) 1 0.365664D+01 0.563082 1.296545 Vib (V=0) 2 0.243304D+01 0.386150 0.889142 Vib (V=0) 3 0.212264D+01 0.326876 0.752660 Vib (V=0) 4 0.183949D+01 0.264697 0.609487 Vib (V=0) 5 0.180598D+01 0.256713 0.591103 Vib (V=0) 6 0.148106D+01 0.170571 0.392755 Vib (V=0) 7 0.138492D+01 0.141423 0.325639 Vib (V=0) 8 0.117806D+01 0.071166 0.163865 Vib (V=0) 9 0.108493D+01 0.035403 0.081519 Vib (V=0) 10 0.107614D+01 0.031869 0.073382 Vib (V=0) 11 0.106397D+01 0.026928 0.062004 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644608D+06 5.809296 13.376398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004291 0.000001354 -0.000002323 2 8 0.000004291 -0.000001353 -0.000002325 3 6 0.000000454 -0.000000227 -0.000001186 4 1 0.000000180 -0.000000006 -0.000001552 5 1 0.000000820 -0.000000045 -0.000000849 6 6 0.000000454 0.000000228 -0.000001186 7 1 0.000000820 0.000000046 -0.000000849 8 1 0.000000180 0.000000007 -0.000001552 9 6 -0.000001229 -0.000000002 0.000006278 10 1 -0.000001277 -0.000000001 0.000002253 11 1 -0.000000858 -0.000000001 0.000002555 12 6 -0.000002403 -0.000001102 0.000001037 13 1 0.000001094 -0.000000139 0.000000434 14 6 -0.000002402 0.000001101 0.000001038 15 1 0.000001094 0.000000138 0.000000434 16 6 0.000000014 0.000000062 -0.000000514 17 1 -0.000000254 0.000000024 -0.000000505 18 6 0.000000014 -0.000000061 -0.000000515 19 1 -0.000000254 -0.000000024 -0.000000505 20 6 -0.000001247 0.000000050 -0.000000016 21 1 -0.000001268 0.000000026 -0.000000067 22 6 -0.000001247 -0.000000050 -0.000000016 23 1 -0.000001268 -0.000000026 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001443 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d,p)|C9H12O2|SMW415|1 2-Mar-2018|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d,p) geom=co nnectivity integral=grid=ultrafine||Title Card Required||0,1|O,1.78096 86695,1.1440123505,-0.0943029904|O,1.7808498777,-1.1441079933,-0.09512 26427|C,-2.1146499891,0.778892101,-0.608275572|H,-3.1105152311,1.13972 76285,-0.3197321849|H,-1.9452844807,1.1723801538,-1.6187066524|C,-2.11 47308261,-0.7782151044,-0.6088333756|H,-1.9454061253,-1.1709967068,-1. 6195461192|H,-3.1106335424,-1.1391538663,-0.3205485608|C,2.5794603454, 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50,-0.00000001,0.00000006,0.00000051,0.00000025,0.00000002,0.00000050, 0.00000125,-0.00000005,0.00000002,0.00000127,-0.00000003,0.00000007,0. 00000125,0.00000005,0.00000002,0.00000127,0.00000003,0.00000007|||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 48 minutes 29.0 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 20:15:52 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.7809686695,1.1440123505,-0.0943029904 O,0,1.7808498777,-1.1441079933,-0.0951226427 C,0,-2.1146499891,0.778892101,-0.608275572 H,0,-3.1105152311,1.1397276285,-0.3197321849 H,0,-1.9452844807,1.1723801538,-1.6187066524 C,0,-2.1147308261,-0.7782151044,-0.6088333756 H,0,-1.9454061253,-1.1709967068,-1.6195461192 H,0,-3.1106335424,-1.1391538663,-0.3205485608 C,0,2.5794603454,-0.0001856243,0.1742383425 H,0,3.4695017059,0.0000026148,-0.4802353993 H,0,2.8780803893,-0.0005780707,1.226500395 C,0,0.7157757485,-0.6916596647,-0.8703188773 H,0,0.3854101123,-1.3429288064,-1.6672518796 C,0,0.7158475933,0.6922301139,-0.8698231365 H,0,0.3855496094,1.3441043454,-1.666289323 C,0,-1.1062636085,-1.3660353089,0.355911223 H,0,-0.9693831489,-2.4443916641,0.3037424945 C,0,-1.1061217703,1.3659162396,0.3568898823 H,0,-0.9691293347,2.4442954747,0.3054937536 C,0,-0.7852023883,-0.7058136703,1.5280754135 H,0,-0.321340878,-1.2459491667,2.3485516953 C,0,-0.7851291465,0.7048216343,1.5285807394 H,0,-0.3212115812,1.2443209892,2.3494437747 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.4209 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(2,9) 1.4209 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0978 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5571 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1048 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0938 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3839 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.2974 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2974 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.3831 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3831 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0863 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4106 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(9,1,14) 105.8891 calculate D2E/DX2 analytically ! ! A2 A(9,2,12) 105.8891 calculate D2E/DX2 analytically ! ! A3 A(4,3,5) 105.3151 calculate D2E/DX2 analytically ! ! A4 A(4,3,6) 109.1918 calculate D2E/DX2 analytically ! ! A5 A(4,3,18) 108.0112 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 110.9904 calculate D2E/DX2 analytically ! ! A7 A(5,3,18) 110.1836 calculate D2E/DX2 analytically ! ! A8 A(6,3,18) 112.8241 calculate D2E/DX2 analytically ! ! A9 A(3,6,7) 110.9904 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 109.1918 calculate D2E/DX2 analytically ! ! A11 A(3,6,16) 112.8241 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 105.3151 calculate D2E/DX2 analytically ! ! A13 A(7,6,16) 110.1836 calculate D2E/DX2 analytically ! ! A14 A(8,6,16) 108.0112 calculate D2E/DX2 analytically ! ! A15 A(1,9,2) 107.255 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 109.9161 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 109.6047 calculate D2E/DX2 analytically ! ! A18 A(2,9,10) 109.9161 calculate D2E/DX2 analytically ! ! A19 A(2,9,11) 109.6047 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 110.4848 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 116.6362 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 108.9412 calculate D2E/DX2 analytically ! ! A23 A(2,12,16) 102.3591 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 127.0701 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 88.5252 calculate D2E/DX2 analytically ! ! A26 A(14,12,16) 107.0606 calculate D2E/DX2 analytically ! ! A27 A(1,14,12) 108.9412 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 116.6362 calculate D2E/DX2 analytically ! ! A29 A(1,14,18) 102.3591 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 127.0701 calculate D2E/DX2 analytically ! ! A31 A(12,14,18) 107.0606 calculate D2E/DX2 analytically ! ! A32 A(15,14,18) 88.5252 calculate D2E/DX2 analytically ! ! A33 A(6,16,12) 94.2537 calculate D2E/DX2 analytically ! ! A34 A(6,16,17) 115.9671 calculate D2E/DX2 analytically ! ! A35 A(6,16,20) 120.6109 calculate D2E/DX2 analytically ! ! A36 A(12,16,17) 99.5276 calculate D2E/DX2 analytically ! ! A37 A(12,16,20) 97.3611 calculate D2E/DX2 analytically ! ! A38 A(17,16,20) 118.9756 calculate D2E/DX2 analytically ! ! A39 A(3,18,14) 94.2537 calculate D2E/DX2 analytically ! ! A40 A(3,18,19) 115.9671 calculate D2E/DX2 analytically ! ! A41 A(3,18,22) 120.6109 calculate D2E/DX2 analytically ! ! A42 A(14,18,19) 99.5276 calculate D2E/DX2 analytically ! ! A43 A(14,18,22) 97.3611 calculate D2E/DX2 analytically ! ! A44 A(19,18,22) 118.9756 calculate D2E/DX2 analytically ! ! A45 A(16,20,21) 120.1238 calculate D2E/DX2 analytically ! ! A46 A(16,20,22) 118.5332 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 119.7966 calculate D2E/DX2 analytically ! ! A48 A(18,22,20) 118.5332 calculate D2E/DX2 analytically ! ! A49 A(18,22,23) 120.1238 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 119.7966 calculate D2E/DX2 analytically ! ! D1 D(14,1,9,2) -17.1419 calculate D2E/DX2 analytically ! ! D2 D(14,1,9,10) 102.3252 calculate D2E/DX2 analytically ! ! D3 D(14,1,9,11) -136.0622 calculate D2E/DX2 analytically ! ! D4 D(9,1,14,12) 10.6493 calculate D2E/DX2 analytically ! ! D5 D(9,1,14,15) -141.6133 calculate D2E/DX2 analytically ! ! D6 D(9,1,14,18) 123.7739 calculate D2E/DX2 analytically ! ! D7 D(12,2,9,1) 17.1419 calculate D2E/DX2 analytically ! ! D8 D(12,2,9,10) -102.3252 calculate D2E/DX2 analytically ! ! D9 D(12,2,9,11) 136.0622 calculate D2E/DX2 analytically ! ! D10 D(9,2,12,13) 141.6133 calculate D2E/DX2 analytically ! ! D11 D(9,2,12,14) -10.6493 calculate D2E/DX2 analytically ! ! D12 D(9,2,12,16) -123.7739 calculate D2E/DX2 analytically ! ! D13 D(4,3,6,7) 115.6642 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,16) -120.1126 calculate D2E/DX2 analytically ! ! D16 D(5,3,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,3,6,8) -115.6642 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,16) 124.2232 calculate D2E/DX2 analytically ! ! D19 D(18,3,6,7) -124.2232 calculate D2E/DX2 analytically ! ! D20 D(18,3,6,8) 120.1126 calculate D2E/DX2 analytically ! ! D21 D(18,3,6,16) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,3,18,14) -169.7286 calculate D2E/DX2 analytically ! ! D23 D(4,3,18,19) -66.9701 calculate D2E/DX2 analytically ! ! D24 D(4,3,18,22) 89.1268 calculate D2E/DX2 analytically ! ! D25 D(5,3,18,14) -55.1822 calculate D2E/DX2 analytically ! ! D26 D(5,3,18,19) 47.5763 calculate D2E/DX2 analytically ! ! D27 D(5,3,18,22) -156.3267 calculate D2E/DX2 analytically ! ! D28 D(6,3,18,14) 69.4829 calculate D2E/DX2 analytically ! ! D29 D(6,3,18,19) 172.2414 calculate D2E/DX2 analytically ! ! D30 D(6,3,18,22) -31.6617 calculate D2E/DX2 analytically ! ! D31 D(3,6,16,12) -69.4829 calculate D2E/DX2 analytically ! ! D32 D(3,6,16,17) -172.2414 calculate D2E/DX2 analytically ! ! D33 D(3,6,16,20) 31.6617 calculate D2E/DX2 analytically ! ! D34 D(7,6,16,12) 55.1822 calculate D2E/DX2 analytically ! ! D35 D(7,6,16,17) -47.5763 calculate D2E/DX2 analytically ! ! D36 D(7,6,16,20) 156.3267 calculate D2E/DX2 analytically ! ! D37 D(8,6,16,12) 169.7286 calculate D2E/DX2 analytically ! ! D38 D(8,6,16,17) 66.9701 calculate D2E/DX2 analytically ! ! D39 D(8,6,16,20) -89.1268 calculate D2E/DX2 analytically ! ! D40 D(2,12,14,1) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,12,14,15) 148.5736 calculate D2E/DX2 analytically ! ! D42 D(2,12,14,18) -110.0003 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,1) -148.5736 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,18) 101.4261 calculate D2E/DX2 analytically ! ! D46 D(16,12,14,1) 110.0003 calculate D2E/DX2 analytically ! ! D47 D(16,12,14,15) -101.4261 calculate D2E/DX2 analytically ! ! D48 D(16,12,14,18) 0.0 calculate D2E/DX2 analytically ! ! D49 D(2,12,16,6) 179.0604 calculate D2E/DX2 analytically ! ! D50 D(2,12,16,17) -63.7016 calculate D2E/DX2 analytically ! ! D51 D(2,12,16,20) 57.4282 calculate D2E/DX2 analytically ! ! D52 D(13,12,16,6) -63.9731 calculate D2E/DX2 analytically ! ! D53 D(13,12,16,17) 53.265 calculate D2E/DX2 analytically ! ! D54 D(13,12,16,20) 174.3947 calculate D2E/DX2 analytically ! ! D55 D(14,12,16,6) 64.5512 calculate D2E/DX2 analytically ! ! D56 D(14,12,16,17) -178.2107 calculate D2E/DX2 analytically ! ! D57 D(14,12,16,20) -57.081 calculate D2E/DX2 analytically ! ! D58 D(1,14,18,3) -179.0604 calculate D2E/DX2 analytically ! ! D59 D(1,14,18,19) 63.7016 calculate D2E/DX2 analytically ! ! D60 D(1,14,18,22) -57.4282 calculate D2E/DX2 analytically ! ! D61 D(12,14,18,3) -64.5512 calculate D2E/DX2 analytically ! ! D62 D(12,14,18,19) 178.2107 calculate D2E/DX2 analytically ! ! D63 D(12,14,18,22) 57.081 calculate D2E/DX2 analytically ! ! D64 D(15,14,18,3) 63.9731 calculate D2E/DX2 analytically ! ! D65 D(15,14,18,19) -53.265 calculate D2E/DX2 analytically ! ! D66 D(15,14,18,22) -174.3947 calculate D2E/DX2 analytically ! ! D67 D(6,16,20,21) 160.7917 calculate D2E/DX2 analytically ! ! D68 D(6,16,20,22) -33.4143 calculate D2E/DX2 analytically ! ! D69 D(12,16,20,21) -99.8079 calculate D2E/DX2 analytically ! ! D70 D(12,16,20,22) 65.9861 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,21) 5.3997 calculate D2E/DX2 analytically ! ! D72 D(17,16,20,22) 171.1937 calculate D2E/DX2 analytically ! ! D73 D(3,18,22,20) 33.4143 calculate D2E/DX2 analytically ! ! D74 D(3,18,22,23) -160.7917 calculate D2E/DX2 analytically ! ! D75 D(14,18,22,20) -65.9861 calculate D2E/DX2 analytically ! ! D76 D(14,18,22,23) 99.8079 calculate D2E/DX2 analytically ! ! D77 D(19,18,22,20) -171.1937 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,23) -5.3997 calculate D2E/DX2 analytically ! ! D79 D(16,20,22,18) 0.0 calculate D2E/DX2 analytically ! ! D80 D(16,20,22,23) -165.8417 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,18) 165.8417 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0 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 8 0 1.780969 1.144012 -0.094303 2 8 0 1.780850 -1.144108 -0.095123 3 6 0 -2.114650 0.778892 -0.608276 4 1 0 -3.110515 1.139728 -0.319732 5 1 0 -1.945284 1.172380 -1.618707 6 6 0 -2.114731 -0.778215 -0.608833 7 1 0 -1.945406 -1.170997 -1.619546 8 1 0 -3.110634 -1.139154 -0.320549 9 6 0 2.579460 -0.000186 0.174238 10 1 0 3.469502 0.000003 -0.480235 11 1 0 2.878080 -0.000578 1.226500 12 6 0 0.715776 -0.691660 -0.870319 13 1 0 0.385410 -1.342929 -1.667252 14 6 0 0.715848 0.692230 -0.869823 15 1 0 0.385550 1.344104 -1.666289 16 6 0 -1.106264 -1.366035 0.355911 17 1 0 -0.969383 -2.444392 0.303742 18 6 0 -1.106122 1.365916 0.356890 19 1 0 -0.969129 2.444295 0.305494 20 6 0 -0.785202 -0.705814 1.528075 21 1 0 -0.321341 -1.245949 2.348552 22 6 0 -0.785129 0.704822 1.528581 23 1 0 -0.321212 1.244321 2.349444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.288120 0.000000 3 C 3.946305 4.374491 0.000000 4 H 4.896678 5.402944 1.097819 0.000000 5 H 4.026111 4.644513 1.097492 1.745326 0.000000 6 C 4.374491 3.946305 1.557107 2.180291 2.203038 7 H 4.644513 4.026111 2.203038 2.895936 2.343377 8 H 5.402944 4.896678 2.180291 2.278882 2.895935 9 C 1.420877 1.420877 4.822236 5.824022 5.006284 10 H 2.075776 2.075776 5.639664 6.679922 5.656014 11 H 2.063556 2.063556 5.375996 6.289230 5.721528 12 C 2.259763 1.392847 3.200390 4.277573 3.334062 13 H 3.256782 2.111486 3.445846 4.494540 3.429471 14 C 1.392847 2.259763 2.843877 3.891517 2.805886 15 H 2.111486 3.256782 2.773059 3.751994 2.337636 16 C 3.852161 2.930547 2.558752 3.279080 3.323646 17 H 4.538669 3.068161 3.540194 4.221265 4.210610 18 C 2.930547 3.852161 1.514355 2.127574 2.155141 19 H 3.068161 4.538669 2.218279 2.584248 2.504635 20 C 3.555166 3.067816 2.921605 3.496784 3.843909 21 H 4.012376 3.225077 4.007339 4.537696 4.921854 22 C 3.067817 3.555166 2.517790 3.002137 3.386737 23 H 3.225077 4.012376 3.490150 3.862079 4.288240 6 7 8 9 10 6 C 0.000000 7 H 1.097492 0.000000 8 H 1.097819 1.745326 0.000000 9 C 4.822236 5.006284 5.824022 0.000000 10 H 5.639664 5.656014 6.679922 1.104767 0.000000 11 H 5.375996 5.721528 6.289230 1.093814 1.806302 12 C 2.843877 2.805886 3.891517 2.245564 2.865932 13 H 2.773059 2.337636 3.751994 3.163527 3.567085 14 C 3.200390 3.334062 4.277573 2.245564 2.865932 15 H 3.445846 3.429471 4.494540 3.163527 3.567085 16 C 1.514355 2.155141 2.127574 3.934859 4.847972 17 H 2.218279 2.504635 2.584248 4.311056 5.127707 18 C 2.558752 3.323646 3.279080 3.934859 4.847972 19 H 3.540194 4.210610 4.221265 4.311056 5.127707 20 C 2.517790 3.386737 3.002137 3.694826 4.757520 21 H 3.490150 4.288240 3.862079 3.833303 4.891311 22 C 2.921605 3.843909 3.496784 3.694826 4.757520 23 H 4.007339 4.921854 4.537696 3.833303 4.891311 11 12 13 14 15 11 H 0.000000 12 C 3.090276 0.000000 13 H 4.048347 1.080923 0.000000 14 C 3.090276 1.383890 2.210645 0.000000 15 H 4.048347 2.210645 2.687033 1.080923 0.000000 16 C 4.300860 2.297444 2.513725 3.009812 3.695898 17 H 4.650450 2.700046 2.633155 3.749087 4.479907 18 C 4.300860 3.009812 3.695898 2.297444 2.513725 19 H 4.650450 3.749087 4.479907 2.700046 2.633155 20 C 3.742719 2.829387 3.462133 3.155566 3.972001 21 H 3.611959 3.426948 4.078674 3.897465 4.829805 22 C 3.742719 3.155566 3.972001 2.829387 3.462133 23 H 3.611959 3.897465 4.829805 3.426948 4.078674 16 17 18 19 20 16 C 0.000000 17 H 1.088260 0.000000 18 C 2.731952 3.813131 0.000000 19 H 3.813131 4.888687 1.088260 0.000000 20 C 1.383091 2.134377 2.401402 3.384039 0.000000 21 H 2.145027 2.457126 3.377046 4.267508 1.086322 22 C 2.401402 3.384039 1.383091 2.134377 1.410635 23 H 3.377046 4.267508 2.145027 2.457126 2.166324 21 22 23 21 H 0.000000 22 C 2.166324 0.000000 23 H 2.490270 1.086322 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 8 0 -1.797213 -1.144060 -0.083905 2 8 0 -1.797213 1.144060 -0.083905 3 6 0 2.082442 -0.778554 -0.706813 4 1 0 3.086024 -1.139441 -0.446446 5 1 0 1.884818 -1.171689 -1.712237 6 6 0 2.082442 0.778554 -0.706813 7 1 0 1.884817 1.171688 -1.712237 8 1 0 3.086024 1.139441 -0.446446 9 6 0 -2.587906 0.000000 0.207339 10 1 0 -3.495954 0.000000 -0.421912 11 1 0 -2.856893 0.000000 1.267563 12 6 0 -0.754282 0.691945 -0.888833 13 1 0 -0.446427 1.343517 -1.694485 14 6 0 -0.754282 -0.691945 -0.888833 15 1 0 -0.446427 -1.343517 -1.694485 16 6 0 1.101407 1.365976 0.286050 17 1 0 0.963072 2.444344 0.238129 18 6 0 1.101407 -1.365976 0.286050 19 1 0 0.963072 -2.444344 0.238129 20 6 0 0.813378 0.705318 1.466521 21 1 0 0.372690 1.245135 2.299880 22 6 0 0.813378 -0.705318 1.466521 23 1 0 0.372690 -1.245135 2.299880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547481 0.9995467 0.9277950 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2915484163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder (2)\vxnxxv\Endo_TS_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383896 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.92D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32861 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19094 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13048 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17941 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32650 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50197 0.52860 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68524 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84293 0.84680 0.86690 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93421 0.93754 0.96259 0.97252 1.00716 Alpha virt. eigenvalues -- 1.03544 1.05396 1.10862 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13933 1.17505 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29166 1.29974 1.35117 1.35529 1.39205 Alpha virt. eigenvalues -- 1.41891 1.43946 1.46726 1.52507 1.53451 Alpha virt. eigenvalues -- 1.58714 1.61230 1.63174 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69285 1.72603 1.75015 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89312 1.89465 Alpha virt. eigenvalues -- 1.92898 1.92921 1.94404 1.94935 1.96436 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05550 2.08380 2.10160 2.14053 2.17035 Alpha virt. eigenvalues -- 2.17828 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33738 2.36659 2.37549 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42923 2.45239 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48476 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55447 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62670 2.65632 2.70684 2.73183 Alpha virt. eigenvalues -- 2.74072 2.74487 2.76871 2.77475 2.77828 Alpha virt. eigenvalues -- 2.78805 2.85036 2.86851 2.89115 2.92680 Alpha virt. eigenvalues -- 2.96295 2.98242 3.05994 3.08746 3.13860 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41620 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06086 4.19339 Alpha virt. eigenvalues -- 4.25312 4.38480 4.40768 4.48633 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69346 4.78009 5.04300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.217372 -0.045908 0.000340 -0.000026 0.000146 0.000182 2 O -0.045908 8.217372 0.000182 -0.000001 -0.000005 0.000340 3 C 0.000340 0.000182 4.967724 0.378316 0.365185 0.332939 4 H -0.000026 -0.000001 0.378316 0.635978 -0.043608 -0.035255 5 H 0.000146 -0.000005 0.365185 -0.043608 0.660570 -0.029230 6 C 0.000182 0.000340 0.332939 -0.035255 -0.029230 4.967724 7 H -0.000005 0.000146 -0.029230 0.004889 -0.012933 0.365185 8 H -0.000001 -0.000026 -0.035255 -0.012370 0.004889 0.378316 9 C 0.265490 0.265490 0.000009 0.000000 -0.000011 0.000009 10 H -0.050006 -0.050006 0.000003 0.000000 0.000001 0.000003 11 H -0.033600 -0.033600 -0.000003 0.000000 -0.000001 -0.000003 12 C -0.041714 0.229493 -0.008329 0.000407 0.000505 -0.016308 13 H 0.002105 -0.033542 0.000206 0.000013 -0.000488 -0.002767 14 C 0.229493 -0.041714 -0.016308 0.002053 -0.005765 -0.008329 15 H -0.033542 0.002105 -0.002767 -0.000262 0.007395 0.000206 16 C -0.000027 -0.020554 -0.037161 0.002363 0.001760 0.370082 17 H -0.000014 0.000674 0.005274 -0.000116 -0.000169 -0.051644 18 C -0.020554 -0.000027 0.370082 -0.035075 -0.037317 -0.037161 19 H 0.000674 -0.000014 -0.051644 -0.000863 -0.001711 0.005274 20 C 0.002491 0.001432 -0.028526 0.001868 0.000902 -0.029267 21 H -0.000014 0.000501 -0.000059 -0.000001 0.000016 0.005447 22 C 0.001432 0.002491 -0.029267 -0.005954 0.003701 -0.028526 23 H 0.000501 -0.000014 0.005447 -0.000057 -0.000195 -0.000059 7 8 9 10 11 12 1 O -0.000005 -0.000001 0.265490 -0.050006 -0.033600 -0.041714 2 O 0.000146 -0.000026 0.265490 -0.050006 -0.033600 0.229493 3 C -0.029230 -0.035255 0.000009 0.000003 -0.000003 -0.008329 4 H 0.004889 -0.012370 0.000000 0.000000 0.000000 0.000407 5 H -0.012933 0.004889 -0.000011 0.000001 -0.000001 0.000505 6 C 0.365185 0.378316 0.000009 0.000003 -0.000003 -0.016308 7 H 0.660570 -0.043608 -0.000011 0.000001 -0.000001 -0.005765 8 H -0.043608 0.635978 0.000000 0.000000 0.000000 0.002053 9 C -0.000011 0.000000 4.533671 0.354442 0.379874 -0.060601 10 H 0.000001 0.000000 0.354442 0.717121 -0.069591 0.004741 11 H -0.000001 0.000000 0.379874 -0.069591 0.635387 0.004916 12 C -0.005765 0.002053 -0.060601 0.004741 0.004916 4.863917 13 H 0.007395 -0.000262 0.005298 0.000719 -0.000319 0.375791 14 C 0.000505 0.000407 -0.060601 0.004741 0.004916 0.509228 15 H -0.000488 0.000013 0.005298 0.000719 -0.000319 -0.044836 16 C -0.037317 -0.035075 0.001017 -0.000104 0.000221 0.111983 17 H -0.001711 -0.000863 -0.000071 0.000000 0.000004 -0.008895 18 C 0.001760 0.002363 0.001017 -0.000104 0.000221 -0.006194 19 H -0.000169 -0.000116 -0.000071 0.000000 0.000004 0.001023 20 C 0.003701 -0.005954 0.002104 0.000171 -0.000030 -0.014386 21 H -0.000195 -0.000057 0.000110 0.000002 0.000092 -0.000075 22 C 0.000902 0.001868 0.002104 0.000171 -0.000030 -0.027203 23 H 0.000016 -0.000001 0.000110 0.000002 0.000092 0.000268 13 14 15 16 17 18 1 O 0.002105 0.229493 -0.033542 -0.000027 -0.000014 -0.020554 2 O -0.033542 -0.041714 0.002105 -0.020554 0.000674 -0.000027 3 C 0.000206 -0.016308 -0.002767 -0.037161 0.005274 0.370082 4 H 0.000013 0.002053 -0.000262 0.002363 -0.000116 -0.035075 5 H -0.000488 -0.005765 0.007395 0.001760 -0.000169 -0.037317 6 C -0.002767 -0.008329 0.000206 0.370082 -0.051644 -0.037161 7 H 0.007395 0.000505 -0.000488 -0.037317 -0.001711 0.001760 8 H -0.000262 0.000407 0.000013 -0.035075 -0.000863 0.002363 9 C 0.005298 -0.060601 0.005298 0.001017 -0.000071 0.001017 10 H 0.000719 0.004741 0.000719 -0.000104 0.000000 -0.000104 11 H -0.000319 0.004916 -0.000319 0.000221 0.000004 0.000221 12 C 0.375791 0.509228 -0.044836 0.111983 -0.008895 -0.006194 13 H 0.596157 -0.044836 -0.000350 -0.024671 -0.000276 0.001523 14 C -0.044836 4.863917 0.375791 -0.006194 0.001023 0.111983 15 H -0.000350 0.375791 0.596157 0.001523 -0.000047 -0.024671 16 C -0.024671 -0.006194 0.001523 4.967492 0.372389 -0.024129 17 H -0.000276 0.001023 -0.000047 0.372389 0.641149 0.000183 18 C 0.001523 0.111983 -0.024671 -0.024129 0.000183 4.967492 19 H -0.000047 -0.008895 -0.000276 0.000183 -0.000004 0.372389 20 C -0.000234 -0.027203 0.001155 0.559878 -0.037074 -0.045032 21 H -0.000106 0.000268 0.000012 -0.047152 -0.008520 0.005745 22 C 0.001155 -0.014386 -0.000234 -0.045032 0.007073 0.559878 23 H 0.000012 -0.000075 -0.000106 0.005745 -0.000153 -0.047152 19 20 21 22 23 1 O 0.000674 0.002491 -0.000014 0.001432 0.000501 2 O -0.000014 0.001432 0.000501 0.002491 -0.000014 3 C -0.051644 -0.028526 -0.000059 -0.029267 0.005447 4 H -0.000863 0.001868 -0.000001 -0.005954 -0.000057 5 H -0.001711 0.000902 0.000016 0.003701 -0.000195 6 C 0.005274 -0.029267 0.005447 -0.028526 -0.000059 7 H -0.000169 0.003701 -0.000195 0.000902 0.000016 8 H -0.000116 -0.005954 -0.000057 0.001868 -0.000001 9 C -0.000071 0.002104 0.000110 0.002104 0.000110 10 H 0.000000 0.000171 0.000002 0.000171 0.000002 11 H 0.000004 -0.000030 0.000092 -0.000030 0.000092 12 C 0.001023 -0.014386 -0.000075 -0.027203 0.000268 13 H -0.000047 -0.000234 -0.000106 0.001155 0.000012 14 C -0.008895 -0.027203 0.000268 -0.014386 -0.000075 15 H -0.000276 0.001155 0.000012 -0.000234 -0.000106 16 C 0.000183 0.559878 -0.047152 -0.045032 0.005745 17 H -0.000004 -0.037074 -0.008520 0.007073 -0.000153 18 C 0.372389 -0.045032 0.005745 0.559878 -0.047152 19 H 0.641149 0.007073 -0.000153 -0.037074 -0.008520 20 C 0.007073 4.818136 0.376925 0.515927 -0.048274 21 H -0.000153 0.376925 0.643519 -0.048274 -0.007616 22 C -0.037074 0.515927 -0.048274 4.818136 0.376925 23 H -0.008520 -0.048274 -0.007616 0.376925 0.643519 Mulliken charges: 1 1 O -0.494816 2 O -0.494816 3 C -0.187159 4 H 0.107699 5 H 0.086364 6 C -0.187159 7 H 0.086364 8 H 0.107699 9 C 0.305324 10 H 0.086975 11 H 0.111766 12 C 0.129981 13 H 0.117525 14 C 0.129981 15 H 0.117525 16 C -0.117217 17 H 0.081787 18 C -0.117217 19 H 0.081787 20 C -0.055781 21 H 0.079586 22 C -0.055781 23 H 0.079586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.494816 2 O -0.494816 3 C 0.006903 6 C 0.006903 9 C 0.504064 12 C 0.247506 14 C 0.247506 16 C -0.035430 18 C -0.035430 20 C 0.023805 22 C 0.023805 APT charges: 1 1 O -0.645900 2 O -0.645900 3 C 0.091087 4 H -0.050452 5 H -0.044354 6 C 0.091087 7 H -0.044354 8 H -0.050452 9 C 0.807134 10 H -0.126124 11 H -0.050797 12 C 0.310162 13 H 0.011976 14 C 0.310162 15 H 0.011976 16 C 0.094579 17 H -0.021801 18 C 0.094579 19 H -0.021801 20 C -0.070019 21 H 0.009614 22 C -0.070019 23 H 0.009614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.645900 2 O -0.645900 3 C -0.003719 6 C -0.003719 9 C 0.630213 12 C 0.322139 14 C 0.322139 16 C 0.072778 18 C 0.072778 20 C -0.060405 22 C -0.060405 Electronic spatial extent (au): = 1484.5027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0000 Z= -1.0826 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4500 YY= -66.3476 ZZ= -62.1799 XY= 0.0000 XZ= -2.8311 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5425 YY= -2.3551 ZZ= 1.8126 XY= 0.0000 XZ= -2.8311 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8773 YYY= 0.0000 ZZZ= -0.9535 XYY= 4.1259 XXY= 0.0000 XXZ= 0.4493 XZZ= -10.9229 YZZ= 0.0000 YYZ= -2.7878 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8227 YYYY= -453.9186 ZZZZ= -375.2953 XXXY= 0.0000 XXXZ= -18.8823 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.4169 ZZZY= 0.0000 XXYY= -281.2483 XXZZ= -254.8873 YYZZ= -134.6220 XXYZ= 0.0000 YYXZ= -1.2657 ZZXY= 0.0000 N-N= 6.492915484163D+02 E-N=-2.463739797170D+03 KE= 4.958947008796D+02 Exact polarizability: 114.278 0.000 96.972 1.760 0.000 95.988 Approx polarizability: 164.575 0.000 178.093 17.136 0.000 168.039 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 --- -523.0329 -5.8347 -4.5892 -4.5626 -0.0008 0.0008 Low frequencies --- 0.0009 66.2143 109.6924 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1716064 6.5688229 5.5613165 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 -- -523.0329 66.2045 109.6917 Red. masses -- 7.0508 3.4197 2.2785 Frc consts -- 1.1364 0.0088 0.0162 IR Inten -- 0.5177 0.3248 1.3447 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 2 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 3 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 4 1 -0.06 -0.02 0.15 0.01 0.00 -0.33 0.01 0.00 0.08 5 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 6 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 7 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.06 0.00 0.03 8 1 -0.06 0.02 0.15 -0.01 0.00 0.33 0.01 0.00 0.08 9 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 10 1 0.01 0.00 0.01 0.00 0.02 0.00 -0.13 0.00 0.62 11 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.56 0.00 0.35 12 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 13 1 -0.21 -0.16 -0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 14 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 15 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 16 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 17 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 18 6 -0.28 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 19 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 20 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 21 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.10 0.00 -0.03 22 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 23 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.10 0.00 -0.03 4 5 6 A A A Frequencies -- 131.9978 162.5579 167.1890 Red. masses -- 4.3926 2.6098 4.6834 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0197 0.0412 1.0369 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 2 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 3 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.04 4 1 0.20 0.19 0.12 0.09 0.18 0.39 0.05 0.00 0.14 5 1 0.22 -0.16 0.12 0.40 -0.13 0.09 0.18 0.00 0.01 6 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.04 7 1 -0.22 -0.16 -0.12 -0.40 -0.13 -0.09 0.18 0.00 0.01 8 1 -0.20 0.19 -0.12 -0.09 0.18 -0.39 0.05 0.00 0.14 9 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 0.00 10 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.24 11 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.19 0.00 -0.07 12 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 13 1 0.00 0.04 0.03 0.01 0.04 -0.01 -0.13 0.02 -0.08 14 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 15 1 0.00 0.04 -0.03 -0.01 0.04 0.01 -0.13 -0.02 -0.08 16 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 17 1 -0.31 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 18 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 19 1 0.31 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 20 6 -0.08 -0.04 -0.04 0.04 -0.09 0.03 -0.22 0.00 -0.13 21 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.38 0.00 -0.21 22 6 0.08 -0.04 0.04 -0.04 -0.09 -0.03 -0.22 0.00 -0.13 23 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.38 0.00 -0.21 7 8 9 A A A Frequencies -- 233.0298 265.3244 391.5568 Red. masses -- 4.1755 4.0960 3.2645 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0765 0.7659 3.5929 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 2 8 -0.20 0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 3 6 -0.05 -0.12 -0.06 0.24 0.00 0.07 0.01 0.01 -0.10 4 1 -0.02 -0.21 -0.29 0.18 -0.01 0.29 0.06 -0.02 -0.30 5 1 -0.28 -0.05 -0.04 0.43 0.00 0.03 -0.18 0.01 -0.06 6 6 0.05 -0.12 0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 7 1 0.28 -0.05 0.04 0.43 0.00 0.03 -0.18 -0.01 -0.06 8 1 0.02 -0.21 0.29 0.18 0.01 0.29 0.06 0.02 -0.30 9 6 0.00 -0.10 0.00 -0.15 0.00 0.03 -0.04 0.00 0.01 10 1 0.00 -0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 11 1 0.00 -0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.02 12 6 -0.08 0.18 0.03 -0.08 0.01 0.07 0.10 0.00 0.17 13 1 -0.15 0.25 0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 14 6 0.08 0.18 -0.03 -0.08 -0.01 0.07 0.10 0.00 0.17 15 1 0.15 0.25 -0.05 -0.13 0.03 0.02 0.16 0.03 0.17 16 6 -0.07 -0.06 -0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 17 1 -0.01 -0.05 -0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 18 6 0.07 -0.06 0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 19 1 0.01 -0.05 0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 20 6 -0.05 0.01 -0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 21 1 -0.08 0.03 -0.06 0.01 -0.01 -0.09 -0.33 0.02 -0.16 22 6 0.05 0.01 0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 23 1 0.08 0.03 0.06 0.01 0.01 -0.09 -0.33 -0.02 -0.16 10 11 12 A A A Frequencies -- 527.8860 548.8434 582.5926 Red. masses -- 3.2738 5.4729 3.7753 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8731 0.0041 1.3011 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.01 -0.05 0.02 0.01 0.00 0.04 -0.01 0.09 2 8 0.03 0.01 0.05 -0.02 0.01 0.00 -0.04 -0.01 -0.09 3 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 4 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 -0.07 -0.02 0.16 5 1 0.14 -0.05 -0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 6 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 7 1 -0.14 -0.05 0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 8 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 0.07 -0.02 -0.16 9 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 10 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 11 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 12 6 -0.12 0.01 -0.10 0.01 0.02 0.02 0.20 -0.01 0.22 13 1 -0.05 0.05 -0.03 0.00 0.04 0.03 0.36 0.06 0.34 14 6 0.12 0.01 0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 15 1 0.05 0.05 0.03 0.00 0.04 -0.03 -0.36 0.06 -0.34 16 6 0.09 0.02 0.05 0.08 -0.06 -0.16 0.07 0.03 0.03 17 1 -0.04 0.00 -0.02 -0.09 -0.07 0.10 0.04 0.03 -0.02 18 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.03 19 1 0.04 0.00 0.02 0.09 -0.07 -0.10 -0.04 0.03 0.02 20 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.03 21 1 -0.52 -0.08 -0.20 0.04 -0.02 -0.32 -0.27 0.01 -0.09 22 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 0.12 0.03 0.03 23 1 0.52 -0.08 0.20 -0.04 -0.02 0.32 0.27 0.01 0.09 13 14 15 A A A Frequencies -- 596.8553 701.2133 744.3391 Red. masses -- 5.4456 1.1726 6.5374 Frc consts -- 1.1430 0.3397 2.1340 IR Inten -- 2.3493 18.3917 1.4490 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 2 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 3 6 -0.13 -0.05 0.13 0.00 0.01 0.00 0.00 -0.01 0.01 4 1 -0.09 0.10 0.21 0.00 0.00 -0.01 0.01 -0.03 -0.06 5 1 0.09 0.04 0.05 0.00 0.02 0.00 -0.06 0.03 0.01 6 6 -0.13 0.05 0.13 0.00 -0.01 0.00 0.00 0.01 0.01 7 1 0.09 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 0.01 8 1 -0.09 -0.10 0.21 0.00 0.00 -0.01 0.01 0.03 -0.06 9 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 10 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 11 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 12 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 13 1 0.21 -0.01 0.16 -0.26 -0.07 -0.21 -0.01 0.27 0.13 14 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 15 1 0.21 0.01 0.16 -0.26 0.07 -0.21 -0.01 -0.27 0.13 16 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 17 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 18 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 19 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 20 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 21 1 0.03 -0.21 -0.08 0.37 0.03 0.18 -0.20 -0.05 -0.09 22 6 0.07 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 23 1 0.03 0.21 -0.08 0.37 -0.03 0.18 -0.20 0.05 -0.09 16 17 18 A A A Frequencies -- 777.7468 816.5141 817.6009 Red. masses -- 1.1463 1.5046 1.6577 Frc consts -- 0.4085 0.5910 0.6529 IR Inten -- 15.5526 26.7025 0.3103 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.02 0.01 0.01 0.03 0.04 -0.02 2 8 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.03 0.04 0.02 3 6 -0.02 0.02 -0.03 0.05 -0.01 -0.01 -0.04 0.02 -0.01 4 1 -0.05 0.11 0.21 0.09 0.01 -0.15 -0.08 0.02 0.11 5 1 0.20 -0.11 -0.02 -0.09 0.02 0.01 0.08 0.03 -0.04 6 6 -0.02 -0.02 -0.03 -0.05 -0.01 0.01 0.04 0.02 0.01 7 1 0.20 0.11 -0.02 0.09 0.02 -0.01 -0.08 0.03 0.04 8 1 -0.05 -0.11 0.21 -0.09 0.01 0.15 0.08 0.02 -0.11 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.11 0.00 0.00 0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 12 6 -0.01 -0.02 0.00 -0.11 -0.06 0.02 -0.06 -0.06 0.02 13 1 0.37 0.18 0.33 0.37 0.20 0.44 0.13 0.04 0.19 14 6 -0.01 0.02 0.00 0.11 -0.06 -0.02 0.06 -0.06 -0.02 15 1 0.37 -0.18 0.33 -0.37 0.20 -0.44 -0.13 0.04 -0.19 16 6 -0.01 -0.04 -0.01 -0.02 0.02 -0.02 0.03 -0.06 0.01 17 1 0.12 -0.02 0.04 0.12 0.04 0.07 -0.48 -0.14 -0.29 18 6 -0.01 0.04 -0.01 0.02 0.02 0.02 -0.03 -0.06 -0.01 19 1 0.12 0.02 0.04 -0.12 0.04 -0.07 0.48 -0.14 0.29 20 6 -0.04 0.00 -0.02 -0.01 -0.01 -0.05 0.07 0.04 0.07 21 1 0.28 0.08 0.09 0.20 0.05 0.02 -0.22 0.01 -0.06 22 6 -0.04 0.00 -0.02 0.01 -0.01 0.05 -0.07 0.04 -0.07 23 1 0.28 -0.08 0.09 -0.20 0.05 -0.02 0.22 0.01 0.06 19 20 21 A A A Frequencies -- 833.5557 845.7680 866.0572 Red. masses -- 1.7081 1.8832 3.8540 Frc consts -- 0.6993 0.7937 1.7032 IR Inten -- 1.0431 1.4223 11.2093 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 0.13 -0.10 2 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 0.13 0.10 3 6 0.00 0.10 0.12 0.12 -0.10 -0.04 0.01 -0.01 0.01 4 1 -0.02 -0.22 -0.24 0.11 -0.30 -0.28 0.03 -0.01 -0.05 5 1 -0.34 0.40 0.06 -0.14 0.10 -0.07 -0.03 0.00 0.01 6 6 0.00 -0.10 0.12 0.12 0.10 -0.04 -0.01 -0.01 -0.01 7 1 -0.34 -0.40 0.06 -0.14 -0.10 -0.07 0.03 0.00 -0.01 8 1 -0.02 0.22 -0.24 0.11 0.30 -0.28 -0.03 -0.01 0.05 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.00 10 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 12 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.20 0.10 13 1 0.13 0.07 0.12 0.17 0.10 0.16 -0.31 -0.38 -0.15 14 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.20 -0.10 15 1 0.13 -0.07 0.12 0.17 -0.10 0.16 0.31 -0.38 0.15 16 6 0.00 -0.06 -0.05 -0.07 0.08 0.02 0.01 0.03 0.00 17 1 0.12 -0.05 -0.11 -0.26 0.06 0.03 0.22 0.06 0.12 18 6 0.00 0.06 -0.05 -0.07 -0.08 0.02 -0.01 0.03 0.00 19 1 0.12 0.05 -0.11 -0.26 -0.06 0.03 -0.22 0.06 -0.12 20 6 0.01 0.00 -0.06 -0.05 0.01 0.02 -0.04 -0.01 -0.03 21 1 0.13 0.02 -0.01 0.26 -0.02 0.20 0.15 0.01 0.05 22 6 0.01 0.00 -0.06 -0.05 -0.01 0.02 0.04 -0.01 0.03 23 1 0.13 -0.02 -0.01 0.26 0.02 0.20 -0.15 0.01 -0.05 22 23 24 A A A Frequencies -- 923.1151 959.7914 960.8227 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7700 0.1627 0.7490 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 3 6 -0.10 -0.04 0.10 -0.02 0.03 0.01 0.07 -0.04 -0.01 4 1 -0.16 -0.21 0.12 0.02 0.15 0.01 0.09 -0.07 -0.12 5 1 -0.22 -0.25 0.21 0.01 -0.02 0.03 -0.09 -0.05 0.02 6 6 0.10 -0.04 -0.10 -0.02 -0.03 0.01 -0.07 -0.04 0.01 7 1 0.22 -0.25 -0.21 0.01 0.02 0.03 0.09 -0.05 -0.02 8 1 0.16 -0.21 -0.12 0.02 -0.15 0.01 -0.09 -0.07 0.12 9 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 10 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 11 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 12 6 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 13 1 0.05 0.03 0.07 -0.08 -0.16 -0.12 -0.04 -0.01 0.00 14 6 0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 15 1 -0.05 0.03 -0.07 -0.08 0.16 -0.12 0.04 -0.01 0.00 16 6 -0.08 0.13 0.03 0.07 0.00 0.01 -0.01 0.10 0.00 17 1 -0.25 0.12 0.08 -0.40 -0.08 -0.36 0.03 0.11 0.10 18 6 0.08 0.13 -0.03 0.07 0.00 0.01 0.01 0.10 0.00 19 1 0.25 0.12 -0.08 -0.40 0.08 -0.36 -0.03 0.11 -0.10 20 6 -0.02 -0.04 0.05 -0.06 0.02 -0.01 0.13 -0.04 -0.03 21 1 0.09 -0.23 0.24 0.31 0.09 0.14 -0.53 -0.12 -0.32 22 6 0.02 -0.04 -0.05 -0.06 -0.02 -0.01 -0.13 -0.04 0.03 23 1 -0.09 -0.23 -0.24 0.31 -0.09 0.14 0.53 -0.12 0.32 25 26 27 A A A Frequencies -- 970.1219 1007.0441 1015.1469 Red. masses -- 3.5654 1.7362 5.8033 Frc consts -- 1.9770 1.0374 3.5236 IR Inten -- 62.0261 6.5479 2.2634 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.17 -0.02 0.00 0.02 0.00 0.00 0.18 -0.07 2 8 0.06 0.17 0.02 0.00 0.02 0.00 0.00 -0.18 -0.07 3 6 0.03 -0.01 -0.01 -0.06 0.03 0.06 0.02 0.03 -0.02 4 1 0.02 -0.03 -0.02 -0.05 0.04 0.05 -0.01 -0.04 0.02 5 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 6 6 -0.03 -0.01 0.01 0.06 0.03 -0.06 0.02 -0.03 -0.02 7 1 0.02 -0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 8 1 -0.02 -0.03 0.02 0.05 0.04 -0.05 -0.01 0.04 0.02 9 6 0.00 -0.35 0.00 0.00 -0.02 0.00 0.39 0.00 -0.14 10 1 0.00 -0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.21 11 1 0.00 -0.51 0.00 0.00 -0.05 0.00 0.31 0.00 -0.16 12 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 13 1 0.38 -0.25 -0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 14 6 -0.05 0.00 0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 15 1 -0.38 -0.25 0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 16 6 0.00 0.04 0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 17 1 -0.07 0.03 0.00 0.50 0.01 0.25 0.12 0.05 -0.04 18 6 0.00 0.04 -0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 19 1 0.07 0.03 0.00 -0.50 0.01 -0.25 0.12 -0.05 -0.04 20 6 0.02 -0.02 -0.02 0.00 0.05 0.10 0.01 0.04 0.03 21 1 0.02 -0.02 -0.02 -0.34 -0.04 -0.02 -0.09 0.05 -0.02 22 6 -0.02 -0.02 0.02 0.00 0.05 -0.10 0.01 -0.04 0.03 23 1 -0.02 -0.02 0.02 0.34 -0.04 0.02 -0.09 -0.05 -0.02 28 29 30 A A A Frequencies -- 1022.4425 1044.4251 1068.8748 Red. masses -- 2.8215 2.0373 1.8667 Frc consts -- 1.7378 1.3094 1.2565 IR Inten -- 4.5573 5.0412 80.0320 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.09 0.00 0.03 2 8 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 0.03 3 6 0.03 0.15 -0.05 0.09 0.01 0.15 -0.01 0.01 0.01 4 1 0.04 0.19 -0.05 0.21 -0.05 -0.40 0.05 0.15 -0.04 5 1 0.18 0.31 -0.14 -0.40 0.14 0.19 -0.03 -0.06 0.04 6 6 0.03 -0.15 -0.05 -0.09 0.01 -0.15 -0.01 -0.01 0.01 7 1 0.18 -0.31 -0.14 0.40 0.14 -0.19 -0.03 0.06 0.04 8 1 0.04 -0.19 -0.05 -0.21 -0.05 0.40 0.05 -0.15 -0.04 9 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.01 10 1 -0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 -0.12 11 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 12 6 0.02 0.02 -0.03 0.03 0.01 -0.01 0.05 0.10 -0.04 13 1 0.05 0.10 0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 14 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.05 -0.10 -0.04 15 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 16 6 -0.04 0.13 -0.04 0.08 -0.04 0.04 0.04 0.00 0.01 17 1 0.19 0.16 -0.33 -0.12 -0.08 -0.08 -0.14 -0.02 -0.06 18 6 -0.04 -0.13 -0.04 -0.08 -0.04 -0.04 0.04 0.00 0.01 19 1 0.19 -0.16 -0.33 0.12 -0.08 0.08 -0.14 0.02 -0.06 20 6 -0.01 0.12 0.13 -0.04 0.02 0.06 -0.01 -0.04 -0.01 21 1 -0.18 0.10 0.07 -0.06 0.02 0.05 0.03 -0.10 0.05 22 6 -0.01 -0.12 0.13 0.04 0.02 -0.06 -0.01 0.04 -0.01 23 1 -0.18 -0.10 0.07 0.06 0.02 -0.05 0.03 0.10 0.05 31 32 33 A A A Frequencies -- 1077.9237 1107.4513 1157.9044 Red. masses -- 3.0381 1.7213 1.5083 Frc consts -- 2.0798 1.2438 1.1914 IR Inten -- 1.2364 4.9593 8.3303 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.05 0.09 -0.01 0.00 0.00 0.02 -0.02 0.04 2 8 0.12 0.05 -0.09 -0.01 0.00 0.00 0.02 0.02 0.04 3 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 4 1 0.00 -0.03 -0.04 -0.09 -0.24 0.07 0.01 0.01 -0.01 5 1 -0.02 0.03 0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 6 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 7 1 0.02 0.03 -0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 8 1 0.00 -0.03 0.04 -0.09 0.24 0.07 0.01 -0.01 -0.01 9 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 10 1 0.00 0.30 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 11 1 0.00 0.01 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 12 6 -0.13 0.00 0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 13 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 -0.07 0.12 0.06 14 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 15 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 -0.07 -0.12 0.06 16 6 0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 17 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 18 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 19 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 20 6 -0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 21 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 22 6 0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 23 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 34 35 36 A A A Frequencies -- 1181.5990 1185.4375 1196.5803 Red. masses -- 1.1239 1.1605 2.1785 Frc consts -- 0.9245 0.9608 1.8377 IR Inten -- 43.6594 0.0069 263.5683 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.12 -0.03 -0.09 2 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.12 0.03 -0.09 3 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 4 1 -0.03 -0.01 0.04 0.04 0.10 -0.02 0.05 0.12 -0.04 5 1 0.14 0.29 -0.14 0.02 0.07 -0.03 0.03 0.08 -0.03 6 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 7 1 0.14 -0.29 -0.14 -0.02 0.07 0.03 0.03 -0.08 -0.03 8 1 -0.03 0.01 0.04 -0.04 0.10 0.02 0.05 -0.12 -0.04 9 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.12 0.00 0.06 10 1 -0.03 0.00 0.04 0.00 -0.01 0.00 -0.03 0.00 -0.06 11 1 0.10 0.00 -0.01 0.00 0.01 0.00 -0.18 0.00 0.04 12 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 0.04 0.07 13 1 -0.01 -0.03 -0.05 0.03 0.00 0.01 -0.38 0.38 0.22 14 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.04 0.07 15 1 -0.01 0.03 -0.05 -0.03 0.00 -0.01 -0.38 -0.38 0.22 16 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.00 0.00 0.00 17 1 -0.23 -0.02 0.34 0.24 0.05 -0.49 -0.11 0.00 0.15 18 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.00 0.00 0.00 19 1 -0.23 0.02 0.34 -0.24 0.05 0.49 -0.11 0.00 0.15 20 6 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 21 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.02 0.18 -0.10 22 6 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 23 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.02 -0.18 -0.10 37 38 39 A A A Frequencies -- 1206.3031 1224.4339 1280.9859 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9242 0.9768 1.0549 IR Inten -- 0.3495 2.7723 3.4831 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 2 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 -0.01 -0.03 4 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.49 -0.15 5 1 0.00 0.00 0.00 -0.14 -0.21 0.15 -0.08 -0.42 0.13 6 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 7 1 0.00 0.00 0.00 -0.14 0.21 0.15 0.08 -0.42 -0.13 8 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.49 0.15 9 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.04 0.00 11 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.01 0.01 13 1 0.03 -0.08 -0.02 0.12 -0.07 -0.02 0.01 -0.05 -0.03 14 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.01 -0.01 15 1 -0.03 -0.08 0.02 0.12 0.07 -0.02 -0.01 -0.05 0.03 16 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 17 1 0.00 0.00 0.00 0.01 0.02 0.13 -0.03 -0.01 0.01 18 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 19 1 0.00 0.00 0.00 0.01 -0.02 0.13 0.03 -0.01 -0.01 20 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 21 1 0.00 0.01 0.00 0.02 0.18 -0.09 -0.01 0.02 -0.01 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 23 1 0.00 0.01 0.00 0.02 -0.18 -0.09 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1300.8734 1315.7689 1359.3636 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6176 8.6555 0.9237 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.13 -0.05 0.05 0.08 -0.05 4 1 0.02 0.04 -0.02 -0.13 -0.27 0.13 -0.13 -0.29 0.13 5 1 0.00 -0.05 0.01 -0.23 -0.42 0.23 -0.18 -0.37 0.17 6 6 0.00 0.00 0.00 0.06 -0.13 -0.05 -0.05 0.08 0.05 7 1 0.00 -0.05 -0.01 -0.23 0.42 0.23 0.18 -0.37 -0.17 8 1 -0.02 0.04 0.02 -0.13 0.27 0.13 0.13 -0.29 -0.13 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.06 -0.06 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 13 1 -0.36 0.46 0.22 -0.13 0.07 0.02 -0.01 0.00 0.00 14 6 -0.06 -0.06 0.05 0.02 0.02 0.00 0.00 0.00 0.00 15 1 0.36 0.46 -0.22 -0.13 -0.07 0.02 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 17 1 0.01 0.00 0.01 -0.06 0.02 0.04 0.16 -0.01 -0.28 18 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 19 1 -0.01 0.00 -0.01 -0.06 -0.02 0.04 -0.16 -0.01 0.28 20 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 21 1 0.00 -0.02 0.01 0.04 0.14 -0.12 0.03 0.22 -0.12 22 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 23 1 0.00 -0.02 -0.01 0.04 -0.14 -0.12 -0.03 0.22 0.12 43 44 45 A A A Frequencies -- 1396.4408 1452.0548 1455.9557 Red. masses -- 1.5739 1.3485 2.7889 Frc consts -- 1.8083 1.6753 3.4832 IR Inten -- 2.6864 4.8760 55.3947 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 2 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 3 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 4 1 0.05 0.17 -0.08 0.01 0.01 -0.02 -0.12 -0.24 0.04 5 1 0.10 0.22 -0.07 0.01 0.00 0.00 -0.01 -0.20 0.10 6 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 7 1 -0.10 0.22 0.07 -0.01 0.00 0.00 -0.01 0.20 0.10 8 1 -0.05 0.17 0.08 -0.01 0.01 0.02 -0.12 0.24 0.04 9 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.02 10 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 11 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 12 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.22 0.01 13 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.40 -0.16 -0.17 14 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.22 0.01 15 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.40 0.16 -0.17 16 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.07 0.06 -0.07 17 1 0.16 0.05 -0.33 0.01 0.00 -0.01 -0.20 0.04 0.15 18 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.07 -0.06 -0.07 19 1 -0.16 0.05 0.33 -0.01 0.00 0.01 -0.20 -0.04 0.15 20 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.08 0.05 21 1 0.06 0.41 -0.26 0.00 0.01 -0.01 -0.02 0.09 -0.06 22 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.08 0.05 23 1 -0.06 0.41 0.26 0.00 0.01 0.01 -0.02 -0.09 -0.06 46 47 48 A A A Frequencies -- 1475.5987 1500.6860 1522.8911 Red. masses -- 1.8948 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5778 IR Inten -- 13.3638 0.7425 8.9363 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 0.02 0.01 0.03 -0.04 -0.03 -0.04 0.03 0.04 4 1 -0.06 -0.05 0.08 -0.01 0.24 0.43 0.01 -0.24 -0.42 5 1 -0.12 -0.08 0.08 -0.45 0.21 -0.01 0.45 -0.22 0.01 6 6 -0.01 -0.02 0.01 -0.03 -0.04 0.03 -0.04 -0.03 0.04 7 1 -0.12 0.08 0.08 0.45 0.21 0.01 0.45 0.22 0.01 8 1 -0.06 0.05 0.08 0.01 0.24 -0.43 0.01 0.24 -0.42 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.01 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 0.03 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 12 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 13 1 -0.06 0.03 0.05 -0.02 0.01 0.00 -0.07 0.03 0.04 14 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 15 1 -0.06 -0.03 0.05 0.02 0.01 0.00 -0.07 -0.03 0.04 16 6 0.06 -0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 -0.01 17 1 -0.21 -0.01 0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 18 6 0.06 0.01 -0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 19 1 -0.21 0.01 0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 20 6 -0.02 0.12 0.03 -0.01 -0.01 0.02 0.00 -0.02 0.01 21 1 -0.07 -0.25 0.27 0.00 0.05 -0.01 0.00 0.01 -0.01 22 6 -0.02 -0.12 0.03 0.01 -0.01 -0.02 0.00 0.02 0.01 23 1 -0.07 0.25 0.27 0.00 0.05 0.01 0.00 -0.01 -0.01 49 50 51 A A A Frequencies -- 1558.5250 1565.1534 1606.7274 Red. masses -- 1.1610 3.7014 3.9083 Frc consts -- 1.6615 5.3424 5.9447 IR Inten -- 11.4139 9.1869 1.7508 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 8 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.01 0.03 4 1 0.01 -0.01 -0.05 0.06 0.00 -0.22 -0.03 0.05 0.12 5 1 0.06 0.00 -0.01 0.27 0.02 -0.08 -0.20 0.00 0.07 6 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 0.01 -0.03 7 1 0.06 0.00 -0.01 0.27 -0.02 -0.08 0.20 0.00 -0.07 8 1 0.01 0.01 -0.05 0.06 0.00 -0.22 0.03 0.05 -0.12 9 6 -0.08 0.00 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 10 1 0.38 0.00 -0.58 -0.18 0.00 0.27 0.00 0.00 0.00 11 1 0.66 0.00 0.20 -0.34 0.00 -0.09 0.00 0.00 0.00 12 6 0.01 0.02 0.00 -0.01 0.18 0.02 0.01 0.00 0.00 13 1 0.00 0.00 -0.02 0.13 -0.08 -0.17 -0.02 -0.01 -0.02 14 6 0.01 -0.02 0.00 -0.01 -0.18 0.02 -0.01 0.00 0.00 15 1 0.00 0.00 -0.02 0.13 0.08 -0.17 0.02 -0.01 0.02 16 6 -0.01 -0.02 0.02 -0.04 -0.09 0.11 -0.09 -0.09 0.22 17 1 0.01 -0.02 0.00 0.03 -0.10 0.01 0.15 -0.11 -0.25 18 6 -0.01 0.02 0.02 -0.04 0.09 0.11 0.09 -0.09 -0.22 19 1 0.01 0.02 0.00 0.03 0.10 0.01 -0.15 -0.11 0.25 20 6 0.00 0.04 -0.02 0.02 0.23 -0.11 0.07 0.12 -0.22 21 1 0.00 -0.04 0.03 -0.01 -0.20 0.16 0.01 -0.45 0.09 22 6 0.00 -0.04 -0.02 0.02 -0.23 -0.11 -0.07 0.12 0.22 23 1 0.00 0.04 0.03 -0.01 0.20 0.16 -0.01 -0.45 -0.09 52 53 54 A A A Frequencies -- 2952.6300 3014.8029 3030.0712 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5056 5.6815 5.7370 IR Inten -- 202.8077 36.2567 74.7282 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 -0.04 0.03 0.02 -0.03 0.03 0.02 4 1 0.01 0.00 0.00 0.52 -0.17 0.15 0.48 -0.16 0.14 5 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 -0.10 -0.16 -0.43 6 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 7 1 0.00 0.00 0.00 0.09 -0.14 0.39 -0.10 0.16 -0.43 8 1 0.01 0.00 0.00 -0.52 -0.17 -0.15 0.48 0.16 0.14 9 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 20 6 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 6 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 55 56 57 A A A Frequencies -- 3033.9451 3058.2034 3095.9309 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1881 IR Inten -- 2.5999 52.0546 40.0082 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 4 1 0.39 -0.14 0.09 0.43 -0.15 0.11 0.00 0.00 0.00 5 1 0.10 0.20 0.52 0.09 0.19 0.48 0.00 0.00 0.00 6 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 7 1 -0.10 0.20 -0.52 0.09 -0.19 0.48 0.00 0.00 0.00 8 1 -0.39 -0.14 -0.09 0.43 0.15 0.11 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.96 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 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 6 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 58 59 60 A A A Frequencies -- 3158.4330 3161.3371 3181.0555 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7193 2.0151 26.5373 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 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 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 8 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 17 1 -0.08 0.63 -0.03 -0.09 0.67 -0.03 0.04 -0.30 0.02 18 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 19 1 0.08 0.63 0.03 -0.09 -0.67 -0.03 -0.04 -0.30 -0.02 20 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 21 1 0.12 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 22 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 23 1 -0.12 -0.16 0.24 0.08 0.10 -0.16 -0.26 -0.31 0.49 61 62 63 A A A Frequencies -- 3196.8093 3234.7369 3254.3464 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7679 0.1552 7.2807 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 13 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.21 -0.44 0.51 14 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 15 1 0.00 0.00 0.00 0.21 -0.43 -0.52 -0.21 0.44 0.51 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.260261805.559681945.19389 X 0.99964 0.00000 -0.02681 Y 0.00000 1.00000 0.00000 Z 0.02681 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95475 0.99955 0.92780 1 imaginary frequencies ignored. Zero-point vibrational energy 506374.9 (Joules/Mol) 121.02650 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.82 189.92 233.88 240.55 (Kelvin) 335.28 381.74 563.36 759.51 789.66 838.22 858.74 1008.89 1070.94 1119.00 1174.78 1176.34 1199.30 1216.87 1246.06 1328.16 1380.92 1382.41 1395.79 1448.91 1460.57 1471.06 1502.69 1537.87 1550.89 1593.37 1665.96 1700.06 1705.58 1721.61 1735.60 1761.69 1843.05 1871.66 1893.10 1955.82 2009.16 2089.18 2094.79 2123.05 2159.15 2191.10 2242.37 2251.90 2311.72 4248.17 4337.62 4359.59 4365.16 4400.07 4454.35 4544.27 4548.45 4576.82 4599.49 4654.06 4682.27 Zero-point correction= 0.192868 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157855 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350529 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.822 25.145 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.941 3.274 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.467 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.626 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246466D-72 -72.608243 -167.186659 Total V=0 0.127260D+17 16.104691 37.082422 Vib (Bot) 0.518658D-86 -86.285119 -198.678828 Vib (Bot) 1 0.311680D+01 0.493709 1.136806 Vib (Bot) 2 0.186728D+01 0.271209 0.624483 Vib (Bot) 3 0.154368D+01 0.188558 0.434170 Vib (Bot) 4 0.124267D+01 0.094355 0.217261 Vib (Bot) 5 0.120648D+01 0.081519 0.187704 Vib (Bot) 6 0.844081D+00 -0.073616 -0.169507 Vib (Bot) 7 0.730121D+00 -0.136605 -0.314545 Vib (Bot) 8 0.457995D+00 -0.339140 -0.780898 Vib (Bot) 9 0.303557D+00 -0.517759 -1.192185 Vib (Bot) 10 0.286251D+00 -0.543254 -1.250888 Vib (Bot) 11 0.260879D+00 -0.583561 -1.343698 Vib (Bot) 12 0.250986D+00 -0.600350 -1.382357 Vib (V=0) 0.267803D+03 2.427816 5.590253 Vib (V=0) 1 0.365665D+01 0.563083 1.296547 Vib (V=0) 2 0.243306D+01 0.386153 0.889151 Vib (V=0) 3 0.212264D+01 0.326876 0.752660 Vib (V=0) 4 0.183949D+01 0.264697 0.609486 Vib (V=0) 5 0.180598D+01 0.256713 0.591103 Vib (V=0) 6 0.148106D+01 0.170572 0.392756 Vib (V=0) 7 0.138492D+01 0.141423 0.325639 Vib (V=0) 8 0.117806D+01 0.071166 0.163865 Vib (V=0) 9 0.108493D+01 0.035403 0.081519 Vib (V=0) 10 0.107614D+01 0.031869 0.073382 Vib (V=0) 11 0.106397D+01 0.026928 0.062004 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644608D+06 5.809296 13.376398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004232 0.000001308 -0.000002365 2 8 0.000004230 -0.000001306 -0.000002366 3 6 0.000000400 -0.000000275 -0.000001214 4 1 0.000000180 -0.000000003 -0.000001546 5 1 0.000000829 -0.000000038 -0.000000861 6 6 0.000000400 0.000000275 -0.000001213 7 1 0.000000829 0.000000039 -0.000000861 8 1 0.000000180 0.000000004 -0.000001547 9 6 -0.000001353 -0.000000002 0.000006255 10 1 -0.000001260 -0.000000001 0.000002271 11 1 -0.000000844 -0.000000001 0.000002535 12 6 -0.000002243 -0.000001077 0.000001083 13 1 0.000001064 -0.000000145 0.000000431 14 6 -0.000002243 0.000001075 0.000001084 15 1 0.000001064 0.000000145 0.000000431 16 6 0.000000008 0.000000036 -0.000000550 17 1 -0.000000249 -0.000000001 -0.000000506 18 6 0.000000008 -0.000000036 -0.000000551 19 1 -0.000000248 0.000000002 -0.000000506 20 6 -0.000001222 0.000000005 0.000000078 21 1 -0.000001271 0.000000027 -0.000000081 22 6 -0.000001222 -0.000000006 0.000000080 23 1 -0.000001271 -0.000000027 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002012 RMS 0.000000485 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 --- -0.03069 0.00063 0.00201 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05189 0.05339 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11527 0.11667 Eigenvalues --- 0.11768 0.13195 0.14208 0.18121 0.19394 Eigenvalues --- 0.24392 0.25447 0.26694 0.27825 0.28226 Eigenvalues --- 0.31134 0.31985 0.32367 0.32918 0.33150 Eigenvalues --- 0.33165 0.33536 0.34475 0.35340 0.35347 Eigenvalues --- 0.35768 0.35907 0.36978 0.36984 0.40508 Eigenvalues --- 0.42293 0.43281 0.44124 Eigenvectors required to have negative eigenvalues: R16 R18 D43 D41 D10 1 0.56952 0.56952 -0.17245 0.17245 0.15233 D5 D73 D68 D30 D33 1 -0.15233 -0.12040 0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 55.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015251 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R2 2.63210 0.00000 0.00000 -0.00002 -0.00002 2.63208 R3 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R4 2.63210 0.00000 0.00000 -0.00002 -0.00002 2.63208 R5 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R6 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R7 2.94251 0.00000 0.00000 0.00000 0.00000 2.94251 R8 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R12 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 R13 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R14 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R15 2.61517 0.00000 0.00000 -0.00001 -0.00001 2.61517 R16 4.34154 0.00000 0.00000 0.00003 0.00003 4.34157 R17 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R18 4.34154 0.00000 0.00000 0.00003 0.00003 4.34157 R19 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R20 2.61366 0.00000 0.00000 0.00000 0.00000 2.61367 R21 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R22 2.61366 0.00000 0.00000 0.00000 0.00000 2.61367 R23 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R24 2.66571 0.00000 0.00000 0.00000 0.00000 2.66572 R25 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 A1 1.84811 0.00000 0.00000 0.00007 0.00007 1.84818 A2 1.84811 0.00000 0.00000 0.00007 0.00007 1.84818 A3 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A4 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A5 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A6 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A7 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A8 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A9 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A10 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A11 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A12 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A13 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A14 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A15 1.87195 0.00000 0.00000 0.00003 0.00003 1.87199 A16 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A17 1.91296 0.00000 0.00000 0.00000 0.00000 1.91297 A18 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A19 1.91296 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.92832 0.00000 0.00000 -0.00002 -0.00002 1.92830 A21 2.03568 0.00000 0.00000 -0.00003 -0.00003 2.03565 A22 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A23 1.78650 0.00000 0.00000 0.00005 0.00005 1.78655 A24 2.21779 0.00000 0.00000 -0.00001 -0.00001 2.21779 A25 1.54506 0.00000 0.00000 -0.00001 -0.00001 1.54505 A26 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A27 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A28 2.03568 0.00000 0.00000 -0.00003 -0.00003 2.03565 A29 1.78650 0.00000 0.00000 0.00005 0.00005 1.78655 A30 2.21779 0.00000 0.00000 -0.00001 -0.00001 2.21779 A31 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A32 1.54506 0.00000 0.00000 -0.00001 -0.00001 1.54505 A33 1.64504 0.00000 0.00000 -0.00001 -0.00001 1.64503 A34 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A35 2.10506 0.00000 0.00000 0.00000 0.00000 2.10505 A36 1.73709 0.00000 0.00000 0.00000 0.00000 1.73708 A37 1.69927 0.00000 0.00000 0.00002 0.00002 1.69929 A38 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A39 1.64504 0.00000 0.00000 -0.00001 -0.00001 1.64503 A40 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A41 2.10506 0.00000 0.00000 0.00000 0.00000 2.10505 A42 1.73709 0.00000 0.00000 0.00000 0.00000 1.73708 A43 1.69927 0.00000 0.00000 0.00002 0.00002 1.69929 A44 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A45 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A46 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A47 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A48 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A49 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A50 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 D1 -0.29918 0.00000 0.00000 0.00058 0.00058 -0.29860 D2 1.78591 0.00000 0.00000 0.00059 0.00059 1.78650 D3 -2.37473 0.00000 0.00000 0.00056 0.00056 -2.37418 D4 0.18586 0.00000 0.00000 -0.00036 -0.00036 0.18551 D5 -2.47162 0.00000 0.00000 -0.00032 -0.00032 -2.47194 D6 2.16026 0.00000 0.00000 -0.00033 -0.00033 2.15993 D7 0.29918 0.00000 0.00000 -0.00058 -0.00058 0.29860 D8 -1.78591 0.00000 0.00000 -0.00059 -0.00059 -1.78650 D9 2.37473 0.00000 0.00000 -0.00056 -0.00056 2.37418 D10 2.47162 0.00000 0.00000 0.00032 0.00032 2.47194 D11 -0.18586 0.00000 0.00000 0.00036 0.00036 -0.18551 D12 -2.16026 0.00000 0.00000 0.00033 0.00033 -2.15993 D13 2.01872 0.00000 0.00000 0.00000 0.00000 2.01872 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09636 0.00000 0.00000 0.00000 0.00000 -2.09636 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.01872 0.00000 0.00000 0.00000 0.00000 -2.01872 D18 2.16810 0.00000 0.00000 0.00000 0.00000 2.16811 D19 -2.16810 0.00000 0.00000 0.00000 0.00000 -2.16811 D20 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -2.96232 0.00000 0.00000 0.00000 0.00000 -2.96232 D23 -1.16885 0.00000 0.00000 -0.00001 -0.00001 -1.16885 D24 1.55556 0.00000 0.00000 -0.00001 -0.00001 1.55554 D25 -0.96311 0.00000 0.00000 0.00000 0.00000 -0.96311 D26 0.83036 0.00000 0.00000 -0.00001 -0.00001 0.83036 D27 -2.72842 0.00000 0.00000 -0.00001 -0.00001 -2.72843 D28 1.21270 0.00000 0.00000 0.00001 0.00001 1.21271 D29 3.00618 0.00000 0.00000 0.00000 0.00000 3.00618 D30 -0.55260 0.00000 0.00000 -0.00001 -0.00001 -0.55261 D31 -1.21270 0.00000 0.00000 -0.00001 -0.00001 -1.21271 D32 -3.00618 0.00000 0.00000 0.00000 0.00000 -3.00618 D33 0.55260 0.00000 0.00000 0.00001 0.00001 0.55261 D34 0.96311 0.00000 0.00000 0.00000 0.00000 0.96311 D35 -0.83036 0.00000 0.00000 0.00001 0.00001 -0.83036 D36 2.72842 0.00000 0.00000 0.00001 0.00001 2.72843 D37 2.96232 0.00000 0.00000 0.00000 0.00000 2.96232 D38 1.16885 0.00000 0.00000 0.00001 0.00001 1.16885 D39 -1.55556 0.00000 0.00000 0.00001 0.00001 -1.55554 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.59310 0.00000 0.00000 -0.00005 -0.00005 2.59305 D42 -1.91987 0.00000 0.00000 -0.00006 -0.00006 -1.91993 D43 -2.59310 0.00000 0.00000 0.00005 0.00005 -2.59305 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 1.77022 0.00000 0.00000 -0.00001 -0.00001 1.77021 D46 1.91987 0.00000 0.00000 0.00006 0.00006 1.91993 D47 -1.77022 0.00000 0.00000 0.00001 0.00001 -1.77021 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.12519 0.00000 0.00000 0.00004 0.00004 3.12524 D50 -1.11180 0.00000 0.00000 0.00004 0.00004 -1.11176 D51 1.00231 0.00000 0.00000 0.00005 0.00005 1.00236 D52 -1.11654 0.00000 0.00000 0.00001 0.00001 -1.11653 D53 0.92965 0.00000 0.00000 0.00001 0.00001 0.92966 D54 3.04376 0.00000 0.00000 0.00001 0.00001 3.04378 D55 1.12663 0.00000 0.00000 0.00000 0.00000 1.12664 D56 -3.11036 0.00000 0.00000 0.00000 0.00000 -3.11036 D57 -0.99625 0.00000 0.00000 0.00001 0.00001 -0.99624 D58 -3.12519 0.00000 0.00000 -0.00004 -0.00004 -3.12524 D59 1.11180 0.00000 0.00000 -0.00004 -0.00004 1.11176 D60 -1.00231 0.00000 0.00000 -0.00005 -0.00005 -1.00236 D61 -1.12663 0.00000 0.00000 0.00000 0.00000 -1.12664 D62 3.11036 0.00000 0.00000 0.00000 0.00000 3.11036 D63 0.99625 0.00000 0.00000 -0.00001 -0.00001 0.99624 D64 1.11654 0.00000 0.00000 -0.00001 -0.00001 1.11653 D65 -0.92965 0.00000 0.00000 -0.00001 -0.00001 -0.92966 D66 -3.04376 0.00000 0.00000 -0.00001 -0.00001 -3.04378 D67 2.80634 0.00000 0.00000 -0.00001 -0.00001 2.80633 D68 -0.58319 0.00000 0.00000 -0.00001 -0.00001 -0.58320 D69 -1.74198 0.00000 0.00000 -0.00001 -0.00001 -1.74199 D70 1.15167 0.00000 0.00000 -0.00001 -0.00001 1.15166 D71 0.09424 0.00000 0.00000 -0.00001 -0.00001 0.09424 D72 2.98789 0.00000 0.00000 0.00000 0.00000 2.98789 D73 0.58319 0.00000 0.00000 0.00001 0.00001 0.58320 D74 -2.80634 0.00000 0.00000 0.00001 0.00001 -2.80633 D75 -1.15167 0.00000 0.00000 0.00001 0.00001 -1.15166 D76 1.74198 0.00000 0.00000 0.00001 0.00001 1.74199 D77 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D78 -0.09424 0.00000 0.00000 0.00001 0.00001 -0.09424 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -2.89448 0.00000 0.00000 0.00000 0.00000 -2.89449 D81 2.89448 0.00000 0.00000 0.00000 0.00000 2.89449 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.815450D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.4209 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3928 -DE/DX = 0.0 ! ! R3 R(2,9) 1.4209 -DE/DX = 0.0 ! ! R4 R(2,12) 1.3928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0978 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5571 -DE/DX = 0.0 ! ! R8 R(3,18) 1.5144 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0975 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0978 -DE/DX = 0.0 ! ! R11 R(6,16) 1.5144 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0809 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3839 -DE/DX = 0.0 ! ! R16 R(12,16) 2.2974 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R18 R(14,18) 2.2974 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R20 R(16,20) 1.3831 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0883 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3831 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0863 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4106 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0863 -DE/DX = 0.0 ! ! A1 A(9,1,14) 105.8891 -DE/DX = 0.0 ! ! A2 A(9,2,12) 105.8891 -DE/DX = 0.0 ! ! A3 A(4,3,5) 105.3151 -DE/DX = 0.0 ! ! A4 A(4,3,6) 109.1918 -DE/DX = 0.0 ! ! A5 A(4,3,18) 108.0112 -DE/DX = 0.0 ! ! A6 A(5,3,6) 110.9904 -DE/DX = 0.0 ! ! A7 A(5,3,18) 110.1836 -DE/DX = 0.0 ! ! A8 A(6,3,18) 112.8241 -DE/DX = 0.0 ! ! A9 A(3,6,7) 110.9904 -DE/DX = 0.0 ! ! A10 A(3,6,8) 109.1918 -DE/DX = 0.0 ! ! A11 A(3,6,16) 112.8241 -DE/DX = 0.0 ! ! A12 A(7,6,8) 105.3151 -DE/DX = 0.0 ! ! A13 A(7,6,16) 110.1836 -DE/DX = 0.0 ! ! A14 A(8,6,16) 108.0112 -DE/DX = 0.0 ! ! A15 A(1,9,2) 107.255 -DE/DX = 0.0 ! ! A16 A(1,9,10) 109.9161 -DE/DX = 0.0 ! ! A17 A(1,9,11) 109.6047 -DE/DX = 0.0 ! ! A18 A(2,9,10) 109.9161 -DE/DX = 0.0 ! ! A19 A(2,9,11) 109.6047 -DE/DX = 0.0 ! ! A20 A(10,9,11) 110.4848 -DE/DX = 0.0 ! ! A21 A(2,12,13) 116.6362 -DE/DX = 0.0 ! ! A22 A(2,12,14) 108.9412 -DE/DX = 0.0 ! ! A23 A(2,12,16) 102.3591 -DE/DX = 0.0 ! ! A24 A(13,12,14) 127.0701 -DE/DX = 0.0 ! ! A25 A(13,12,16) 88.5252 -DE/DX = 0.0 ! ! A26 A(14,12,16) 107.0606 -DE/DX = 0.0 ! ! A27 A(1,14,12) 108.9412 -DE/DX = 0.0 ! ! A28 A(1,14,15) 116.6362 -DE/DX = 0.0 ! ! A29 A(1,14,18) 102.3591 -DE/DX = 0.0 ! ! A30 A(12,14,15) 127.0701 -DE/DX = 0.0 ! ! A31 A(12,14,18) 107.0606 -DE/DX = 0.0 ! ! A32 A(15,14,18) 88.5252 -DE/DX = 0.0 ! ! A33 A(6,16,12) 94.2537 -DE/DX = 0.0 ! ! A34 A(6,16,17) 115.9671 -DE/DX = 0.0 ! ! A35 A(6,16,20) 120.6109 -DE/DX = 0.0 ! ! A36 A(12,16,17) 99.5276 -DE/DX = 0.0 ! ! A37 A(12,16,20) 97.3611 -DE/DX = 0.0 ! ! A38 A(17,16,20) 118.9756 -DE/DX = 0.0 ! ! A39 A(3,18,14) 94.2537 -DE/DX = 0.0 ! ! A40 A(3,18,19) 115.9671 -DE/DX = 0.0 ! ! A41 A(3,18,22) 120.6109 -DE/DX = 0.0 ! ! A42 A(14,18,19) 99.5276 -DE/DX = 0.0 ! ! A43 A(14,18,22) 97.3611 -DE/DX = 0.0 ! ! A44 A(19,18,22) 118.9756 -DE/DX = 0.0 ! ! A45 A(16,20,21) 120.1238 -DE/DX = 0.0 ! ! A46 A(16,20,22) 118.5332 -DE/DX = 0.0 ! ! A47 A(21,20,22) 119.7966 -DE/DX = 0.0 ! ! A48 A(18,22,20) 118.5332 -DE/DX = 0.0 ! ! A49 A(18,22,23) 120.1238 -DE/DX = 0.0 ! ! A50 A(20,22,23) 119.7966 -DE/DX = 0.0 ! ! D1 D(14,1,9,2) -17.1419 -DE/DX = 0.0 ! ! D2 D(14,1,9,10) 102.3252 -DE/DX = 0.0 ! ! D3 D(14,1,9,11) -136.0622 -DE/DX = 0.0 ! ! D4 D(9,1,14,12) 10.6493 -DE/DX = 0.0 ! ! D5 D(9,1,14,15) -141.6133 -DE/DX = 0.0 ! ! D6 D(9,1,14,18) 123.7739 -DE/DX = 0.0 ! ! D7 D(12,2,9,1) 17.1419 -DE/DX = 0.0 ! ! D8 D(12,2,9,10) -102.3252 -DE/DX = 0.0 ! ! D9 D(12,2,9,11) 136.0622 -DE/DX = 0.0 ! ! D10 D(9,2,12,13) 141.6133 -DE/DX = 0.0 ! ! D11 D(9,2,12,14) -10.6493 -DE/DX = 0.0 ! ! D12 D(9,2,12,16) -123.7739 -DE/DX = 0.0 ! ! D13 D(4,3,6,7) 115.6642 -DE/DX = 0.0 ! ! D14 D(4,3,6,8) 0.0 -DE/DX = 0.0 ! ! D15 D(4,3,6,16) -120.1126 -DE/DX = 0.0 ! ! D16 D(5,3,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(5,3,6,8) -115.6642 -DE/DX = 0.0 ! ! D18 D(5,3,6,16) 124.2232 -DE/DX = 0.0 ! ! D19 D(18,3,6,7) -124.2232 -DE/DX = 0.0 ! ! D20 D(18,3,6,8) 120.1126 -DE/DX = 0.0 ! ! D21 D(18,3,6,16) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,18,14) -169.7286 -DE/DX = 0.0 ! ! D23 D(4,3,18,19) -66.9701 -DE/DX = 0.0 ! ! D24 D(4,3,18,22) 89.1268 -DE/DX = 0.0 ! ! D25 D(5,3,18,14) -55.1822 -DE/DX = 0.0 ! ! D26 D(5,3,18,19) 47.5763 -DE/DX = 0.0 ! ! D27 D(5,3,18,22) -156.3267 -DE/DX = 0.0 ! ! D28 D(6,3,18,14) 69.4829 -DE/DX = 0.0 ! ! D29 D(6,3,18,19) 172.2414 -DE/DX = 0.0 ! ! D30 D(6,3,18,22) -31.6617 -DE/DX = 0.0 ! ! D31 D(3,6,16,12) -69.4829 -DE/DX = 0.0 ! ! D32 D(3,6,16,17) -172.2414 -DE/DX = 0.0 ! ! D33 D(3,6,16,20) 31.6617 -DE/DX = 0.0 ! ! D34 D(7,6,16,12) 55.1822 -DE/DX = 0.0 ! ! D35 D(7,6,16,17) -47.5763 -DE/DX = 0.0 ! ! D36 D(7,6,16,20) 156.3267 -DE/DX = 0.0 ! ! D37 D(8,6,16,12) 169.7286 -DE/DX = 0.0 ! ! D38 D(8,6,16,17) 66.9701 -DE/DX = 0.0 ! ! D39 D(8,6,16,20) -89.1268 -DE/DX = 0.0 ! ! D40 D(2,12,14,1) 0.0 -DE/DX = 0.0 ! ! D41 D(2,12,14,15) 148.5736 -DE/DX = 0.0 ! ! D42 D(2,12,14,18) -110.0003 -DE/DX = 0.0 ! ! D43 D(13,12,14,1) -148.5736 -DE/DX = 0.0 ! ! D44 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D45 D(13,12,14,18) 101.4261 -DE/DX = 0.0 ! ! D46 D(16,12,14,1) 110.0003 -DE/DX = 0.0 ! ! D47 D(16,12,14,15) -101.4261 -DE/DX = 0.0 ! ! D48 D(16,12,14,18) 0.0 -DE/DX = 0.0 ! ! D49 D(2,12,16,6) 179.0604 -DE/DX = 0.0 ! ! D50 D(2,12,16,17) -63.7016 -DE/DX = 0.0 ! ! D51 D(2,12,16,20) 57.4282 -DE/DX = 0.0 ! ! D52 D(13,12,16,6) -63.9731 -DE/DX = 0.0 ! ! D53 D(13,12,16,17) 53.265 -DE/DX = 0.0 ! ! D54 D(13,12,16,20) 174.3947 -DE/DX = 0.0 ! ! D55 D(14,12,16,6) 64.5512 -DE/DX = 0.0 ! ! D56 D(14,12,16,17) -178.2107 -DE/DX = 0.0 ! ! D57 D(14,12,16,20) -57.081 -DE/DX = 0.0 ! ! D58 D(1,14,18,3) -179.0604 -DE/DX = 0.0 ! ! D59 D(1,14,18,19) 63.7016 -DE/DX = 0.0 ! ! D60 D(1,14,18,22) -57.4282 -DE/DX = 0.0 ! ! D61 D(12,14,18,3) -64.5512 -DE/DX = 0.0 ! ! D62 D(12,14,18,19) 178.2107 -DE/DX = 0.0 ! ! D63 D(12,14,18,22) 57.081 -DE/DX = 0.0 ! ! D64 D(15,14,18,3) 63.9731 -DE/DX = 0.0 ! ! D65 D(15,14,18,19) -53.265 -DE/DX = 0.0 ! ! D66 D(15,14,18,22) -174.3947 -DE/DX = 0.0 ! ! D67 D(6,16,20,21) 160.7917 -DE/DX = 0.0 ! ! D68 D(6,16,20,22) -33.4143 -DE/DX = 0.0 ! ! D69 D(12,16,20,21) -99.8079 -DE/DX = 0.0 ! ! D70 D(12,16,20,22) 65.9861 -DE/DX = 0.0 ! ! D71 D(17,16,20,21) 5.3997 -DE/DX = 0.0 ! ! D72 D(17,16,20,22) 171.1937 -DE/DX = 0.0 ! ! D73 D(3,18,22,20) 33.4143 -DE/DX = 0.0 ! ! D74 D(3,18,22,23) -160.7917 -DE/DX = 0.0 ! ! D75 D(14,18,22,20) -65.9861 -DE/DX = 0.0 ! ! D76 D(14,18,22,23) 99.8079 -DE/DX = 0.0 ! ! D77 D(19,18,22,20) -171.1937 -DE/DX = 0.0 ! ! D78 D(19,18,22,23) -5.3997 -DE/DX = 0.0 ! ! D79 D(16,20,22,18) 0.0 -DE/DX = 0.0 ! ! D80 D(16,20,22,23) -165.8417 -DE/DX = 0.0 ! ! D81 D(21,20,22,18) 165.8417 -DE/DX = 0.0 ! ! 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GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 12 minutes 18.0 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 20:28:11 2018.