Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6556. 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 19-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_deriva tive_berny_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45885 1.115 -0.21859 C 0.28845 0.72627 -1.06048 C 0.28037 -0.71065 -1.08922 C 1.41508 -1.16578 -0.25461 O 2.0938 -0.04218 0.2645 H 0.0466 1.33914 -1.93717 H -0.05587 -1.30975 -1.93762 O 1.86169 -2.25296 0.07789 O 1.94725 2.1799 0.1253 C -0.96425 0.7839 1.42159 C -1.27571 1.35758 0.07613 C -2.30182 0.72526 -0.682 C -2.36563 -0.6487 -0.64968 C -1.42473 -1.33666 0.15204 C -1.00824 -0.738 1.44979 H -1.13356 2.44797 -0.01795 H 0.04255 1.14355 1.76782 H -1.71829 1.19088 2.15062 H -3.03917 -1.20909 -1.31363 H -1.30492 -2.42641 0.05111 H -1.74022 -1.07506 2.2358 H -0.00511 -1.14571 1.7534 H -2.92812 1.3171 -1.36376 Add virtual bond connecting atoms C11 and C2 Dist= 3.84D+00. The following ModRedundant input section has been read: B 3 14 D B 2 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4932 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4056 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.221 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4372 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0967 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.034 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4803 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4116 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.2215 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4954 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5228 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.1238 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.125 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4239 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1036 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3758 calculate D2E/DX2 analytically ! ! R19 R(12,23) 1.0988 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4147 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0993 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4886 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1009 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.1257 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.1246 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.4831 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.3769 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 116.1381 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.0195 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.5599 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 101.9406 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 122.7853 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 108.4918 calculate D2E/DX2 analytically ! ! A9 A(6,2,11) 95.9508 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9657 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 124.4686 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.3667 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3402 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 135.0241 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 115.6304 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 108.1627 calculate D2E/DX2 analytically ! ! A17 A(11,10,15) 113.206 calculate D2E/DX2 analytically ! ! A18 A(11,10,17) 109.9386 calculate D2E/DX2 analytically ! ! A19 A(11,10,18) 107.7369 calculate D2E/DX2 analytically ! ! A20 A(15,10,17) 109.8788 calculate D2E/DX2 analytically ! ! A21 A(15,10,18) 109.2793 calculate D2E/DX2 analytically ! ! A22 A(17,10,18) 106.5615 calculate D2E/DX2 analytically ! ! A23 A(2,11,10) 102.9163 calculate D2E/DX2 analytically ! ! A24 A(2,11,12) 96.8238 calculate D2E/DX2 analytically ! ! A25 A(2,11,16) 99.2051 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 117.3072 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 115.397 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 119.0897 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 117.6712 calculate D2E/DX2 analytically ! ! A30 A(11,12,23) 120.1268 calculate D2E/DX2 analytically ! ! A31 A(13,12,23) 121.7384 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 117.9114 calculate D2E/DX2 analytically ! ! A33 A(12,13,19) 121.554 calculate D2E/DX2 analytically ! ! A34 A(14,13,19) 120.1234 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 118.9832 calculate D2E/DX2 analytically ! ! A36 A(13,14,20) 120.1173 calculate D2E/DX2 analytically ! ! A37 A(15,14,20) 116.5864 calculate D2E/DX2 analytically ! ! A38 A(10,15,14) 113.195 calculate D2E/DX2 analytically ! ! A39 A(10,15,21) 109.3274 calculate D2E/DX2 analytically ! ! A40 A(10,15,22) 109.9722 calculate D2E/DX2 analytically ! ! A41 A(14,15,21) 107.8404 calculate D2E/DX2 analytically ! ! A42 A(14,15,22) 109.8232 calculate D2E/DX2 analytically ! ! A43 A(21,15,22) 106.4365 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -1.6974 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -144.6083 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,11) 111.7556 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 178.8319 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 35.921 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,11) -67.7151 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 1.6662 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,4) -178.7552 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.0441 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -147.2233 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 141.9913 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -6.2761 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) -107.8001 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,7) 103.9325 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,10) -49.6926 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,12) -169.7899 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,16) 69.1842 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,10) 61.9089 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) -58.1884 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,16) -179.2144 calculate D2E/DX2 analytically ! ! D21 D(6,2,11,10) -170.5792 calculate D2E/DX2 analytically ! ! D22 D(6,2,11,12) 69.3235 calculate D2E/DX2 analytically ! ! D23 D(6,2,11,16) -51.7024 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.0766 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 179.0204 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) 149.7536 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,8) -31.1494 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,1) -0.9966 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 179.7113 calculate D2E/DX2 analytically ! ! D30 D(15,10,11,2) -65.906 calculate D2E/DX2 analytically ! ! D31 D(15,10,11,12) 38.9026 calculate D2E/DX2 analytically ! ! D32 D(15,10,11,16) -172.7974 calculate D2E/DX2 analytically ! ! D33 D(17,10,11,2) 57.3978 calculate D2E/DX2 analytically ! ! D34 D(17,10,11,12) 162.2064 calculate D2E/DX2 analytically ! ! D35 D(17,10,11,16) -49.4936 calculate D2E/DX2 analytically ! ! D36 D(18,10,11,2) 173.1436 calculate D2E/DX2 analytically ! ! D37 D(18,10,11,12) -82.0478 calculate D2E/DX2 analytically ! ! D38 D(18,10,11,16) 66.2522 calculate D2E/DX2 analytically ! ! D39 D(11,10,15,14) -3.1521 calculate D2E/DX2 analytically ! ! D40 D(11,10,15,21) -123.384 calculate D2E/DX2 analytically ! ! D41 D(11,10,15,22) 120.0965 calculate D2E/DX2 analytically ! ! D42 D(17,10,15,14) -126.4889 calculate D2E/DX2 analytically ! ! D43 D(17,10,15,21) 113.2793 calculate D2E/DX2 analytically ! ! D44 D(17,10,15,22) -3.2402 calculate D2E/DX2 analytically ! ! D45 D(18,10,15,14) 116.9221 calculate D2E/DX2 analytically ! ! D46 D(18,10,15,21) -3.3098 calculate D2E/DX2 analytically ! ! D47 D(18,10,15,22) -119.8293 calculate D2E/DX2 analytically ! ! D48 D(2,11,12,13) 68.9151 calculate D2E/DX2 analytically ! ! D49 D(2,11,12,23) -103.409 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,13) -39.454 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,23) 148.2219 calculate D2E/DX2 analytically ! ! D52 D(16,11,12,13) 173.4483 calculate D2E/DX2 analytically ! ! D53 D(16,11,12,23) 1.1243 calculate D2E/DX2 analytically ! ! D54 D(11,12,13,14) 1.124 calculate D2E/DX2 analytically ! ! D55 D(11,12,13,19) -171.5219 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,14) 173.3167 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,19) 0.6708 calculate D2E/DX2 analytically ! ! D58 D(12,13,14,15) 36.5552 calculate D2E/DX2 analytically ! ! D59 D(12,13,14,20) -167.5503 calculate D2E/DX2 analytically ! ! D60 D(19,13,14,15) -150.6894 calculate D2E/DX2 analytically ! ! D61 D(19,13,14,20) 5.205 calculate D2E/DX2 analytically ! ! D62 D(13,14,15,10) -33.8019 calculate D2E/DX2 analytically ! ! D63 D(13,14,15,21) 87.2736 calculate D2E/DX2 analytically ! ! D64 D(13,14,15,22) -157.1327 calculate D2E/DX2 analytically ! ! D65 D(20,14,15,10) 169.4675 calculate D2E/DX2 analytically ! ! D66 D(20,14,15,21) -69.457 calculate D2E/DX2 analytically ! ! D67 D(20,14,15,22) 46.1368 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458849 1.115004 -0.218590 2 6 0 0.288452 0.726266 -1.060477 3 6 0 0.280367 -0.710649 -1.089225 4 6 0 1.415082 -1.165778 -0.254605 5 8 0 2.093805 -0.042176 0.264501 6 1 0 0.046604 1.339137 -1.937171 7 1 0 -0.055867 -1.309755 -1.937619 8 8 0 1.861692 -2.252964 0.077893 9 8 0 1.947251 2.179903 0.125296 10 6 0 -0.964251 0.783896 1.421587 11 6 0 -1.275714 1.357579 0.076134 12 6 0 -2.301821 0.725257 -0.681996 13 6 0 -2.365633 -0.648699 -0.649682 14 6 0 -1.424732 -1.336665 0.152042 15 6 0 -1.008245 -0.737996 1.449790 16 1 0 -1.133564 2.447966 -0.017951 17 1 0 0.042550 1.143554 1.767819 18 1 0 -1.718292 1.190880 2.150624 19 1 0 -3.039167 -1.209091 -1.313634 20 1 0 -1.304924 -2.426408 0.051106 21 1 0 -1.740218 -1.075059 2.235797 22 1 0 -0.005111 -1.145711 1.753400 23 1 0 -2.928120 1.317103 -1.363764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493224 0.000000 3 C 2.340904 1.437226 0.000000 4 C 2.281486 2.344900 1.480308 0.000000 5 O 1.405565 2.367565 2.359658 1.411601 0.000000 6 H 2.235663 1.096674 2.230534 3.313361 3.308537 7 H 3.335997 2.243505 1.091675 2.239856 3.328240 8 O 3.404907 3.556231 2.498297 1.221469 2.230758 9 O 1.220985 2.504142 3.550895 3.408975 2.231253 10 C 2.944695 2.780868 3.175991 3.503152 3.372380 11 C 2.761076 2.033975 2.838489 3.703661 3.653553 12 C 3.809106 2.617779 2.982509 4.192141 4.561396 13 C 4.233574 3.017193 2.682975 3.836309 4.592406 14 C 3.803036 2.942938 2.200000 2.873866 3.750792 15 C 3.507656 3.182283 2.847431 2.993405 3.392902 16 H 2.921926 2.464395 3.622662 4.428403 4.086135 17 H 2.439783 2.869469 3.414283 3.362597 2.805988 18 H 3.963983 3.814978 4.255241 4.599674 4.428314 19 H 5.180028 3.857817 3.364241 4.578620 5.495417 20 H 4.500309 3.703218 2.599487 3.013484 4.157097 21 H 4.588509 4.269156 3.907854 4.020727 4.433123 22 H 3.338077 3.392400 2.889860 2.459560 2.800010 23 H 4.538476 3.284419 3.805462 5.124289 5.451478 6 7 8 9 10 6 H 0.000000 7 H 2.650873 0.000000 8 O 4.500912 2.937510 0.000000 9 O 2.927989 4.521704 4.433945 0.000000 10 C 3.551250 4.061133 4.360503 3.479375 0.000000 11 C 2.408788 3.557793 4.783235 3.326581 1.495449 12 C 2.732657 3.280575 5.175139 4.563149 2.493510 13 C 3.380533 2.725948 4.579663 5.215606 2.882075 14 C 3.699939 2.498238 3.412577 4.872086 2.514073 15 C 4.110802 3.564894 3.523317 4.359286 1.522789 16 H 2.511116 4.355115 5.574898 3.095771 2.206823 17 H 3.710151 4.445074 4.207310 2.720255 1.123779 18 H 4.454986 5.072530 5.382616 4.303060 1.125037 19 H 4.050216 3.049519 5.200427 6.198401 3.969724 20 H 4.467572 2.600401 3.171476 5.639171 3.507182 21 H 5.141471 4.506608 4.360936 5.352234 2.172734 22 H 4.449433 3.695010 2.741949 4.185946 2.180236 23 H 3.029565 3.934403 6.145409 5.170200 3.449533 11 12 13 14 15 11 C 0.000000 12 C 1.423899 0.000000 13 C 2.395805 1.375816 0.000000 14 C 2.699429 2.390904 1.414693 0.000000 15 C 2.519902 2.891187 2.501652 1.488629 0.000000 16 H 1.103632 2.184836 3.392110 3.799619 3.510032 17 H 2.155325 3.416525 3.854326 3.303806 2.178427 18 H 2.127715 2.929342 3.412450 3.235582 2.171612 19 H 3.410134 2.164336 1.099327 2.184235 3.461660 20 H 3.784182 3.385887 2.185511 1.100946 2.212480 21 H 3.285975 3.474197 2.983105 2.123677 1.125701 22 H 3.270185 3.834911 3.404980 2.148518 1.124583 23 H 2.192120 1.098791 2.165798 3.405925 3.978120 16 17 18 19 20 16 H 0.000000 17 H 2.504738 0.000000 18 H 2.573886 1.802594 0.000000 19 H 4.322521 4.952502 4.416521 0.000000 20 H 4.877874 4.184187 4.202811 2.520313 0.000000 21 H 4.226004 2.884355 2.267645 3.782023 2.605475 22 H 4.162404 2.289806 2.924454 4.314651 2.495496 23 H 2.512070 4.319932 3.718943 2.529131 4.318622 21 22 23 21 H 0.000000 22 H 1.802302 0.000000 23 H 4.482230 4.932154 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458849 -1.115004 -0.218590 2 6 0 -0.288452 -0.726266 -1.060477 3 6 0 -0.280367 0.710649 -1.089225 4 6 0 -1.415082 1.165778 -0.254605 5 8 0 -2.093805 0.042176 0.264501 6 1 0 -0.046604 -1.339137 -1.937171 7 1 0 0.055867 1.309755 -1.937619 8 8 0 -1.861692 2.252964 0.077893 9 8 0 -1.947251 -2.179903 0.125296 10 6 0 0.964251 -0.783896 1.421587 11 6 0 1.275714 -1.357579 0.076134 12 6 0 2.301821 -0.725257 -0.681996 13 6 0 2.365633 0.648699 -0.649682 14 6 0 1.424732 1.336665 0.152042 15 6 0 1.008245 0.737996 1.449790 16 1 0 1.133564 -2.447966 -0.017951 17 1 0 -0.042550 -1.143554 1.767819 18 1 0 1.718292 -1.190880 2.150624 19 1 0 3.039167 1.209091 -1.313634 20 1 0 1.304924 2.426408 0.051106 21 1 0 1.740218 1.075059 2.235797 22 1 0 0.005111 1.145711 1.753400 23 1 0 2.928120 -1.317103 -1.363764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273341 0.8712546 0.6688829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9117930614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.524568996963E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.56D-04 Max=6.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.35D-04 Max=2.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.94D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.61D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.63D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.32D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.24D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.12D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55151 -1.45639 -1.44124 -1.36515 -1.22495 Alpha occ. eigenvalues -- -1.19334 -1.17582 -0.97100 -0.88778 -0.87547 Alpha occ. eigenvalues -- -0.83073 -0.80353 -0.67690 -0.66323 -0.65513 Alpha occ. eigenvalues -- -0.64983 -0.62945 -0.58840 -0.58326 -0.56748 Alpha occ. eigenvalues -- -0.55401 -0.54404 -0.53888 -0.52872 -0.52513 Alpha occ. eigenvalues -- -0.48265 -0.47205 -0.45509 -0.45316 -0.44631 Alpha occ. eigenvalues -- -0.42939 -0.42279 -0.37019 -0.34496 Alpha virt. eigenvalues -- -0.03967 -0.01395 0.03121 0.05590 0.06526 Alpha virt. eigenvalues -- 0.07009 0.09786 0.11057 0.11463 0.11771 Alpha virt. eigenvalues -- 0.12128 0.12456 0.12901 0.13645 0.14378 Alpha virt. eigenvalues -- 0.14392 0.14797 0.15280 0.15512 0.15606 Alpha virt. eigenvalues -- 0.15880 0.16148 0.17107 0.17886 0.18823 Alpha virt. eigenvalues -- 0.19790 0.22876 0.23327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.682913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181505 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.247863 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.676668 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264909 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840181 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833386 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.269940 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.266837 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154315 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067676 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139311 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159244 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.040839 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.156532 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864958 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.891331 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899231 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857723 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860985 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.895917 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.889382 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858354 Mulliken charges: 1 1 C 0.317087 2 C -0.181505 3 C -0.247863 4 C 0.323332 5 O -0.264909 6 H 0.159819 7 H 0.166614 8 O -0.269940 9 O -0.266837 10 C -0.154315 11 C -0.067676 12 C -0.139311 13 C -0.159244 14 C -0.040839 15 C -0.156532 16 H 0.135042 17 H 0.108669 18 H 0.100769 19 H 0.142277 20 H 0.139015 21 H 0.104083 22 H 0.110618 23 H 0.141646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317087 2 C -0.021686 3 C -0.081249 4 C 0.323332 5 O -0.264909 8 O -0.269940 9 O -0.266837 10 C 0.055123 11 C 0.067366 12 C 0.002335 13 C -0.016967 14 C 0.098176 15 C 0.058170 APT charges: 1 1 C 0.317087 2 C -0.181505 3 C -0.247863 4 C 0.323332 5 O -0.264909 6 H 0.159819 7 H 0.166614 8 O -0.269940 9 O -0.266837 10 C -0.154315 11 C -0.067676 12 C -0.139311 13 C -0.159244 14 C -0.040839 15 C -0.156532 16 H 0.135042 17 H 0.108669 18 H 0.100769 19 H 0.142277 20 H 0.139015 21 H 0.104083 22 H 0.110618 23 H 0.141646 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.317087 2 C -0.021686 3 C -0.081249 4 C 0.323332 5 O -0.264909 8 O -0.269940 9 O -0.266837 10 C 0.055123 11 C 0.067366 12 C 0.002335 13 C -0.016967 14 C 0.098176 15 C 0.058170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6967 Y= -0.1345 Z= -1.6529 Tot= 5.9332 N-N= 4.699117930614D+02 E-N=-8.420882103040D+02 KE=-4.712440831023D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.777 -0.574 111.989 -1.347 1.509 51.993 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036838 0.000027497 -0.000031640 2 6 -0.017467379 0.007036649 0.012699645 3 6 -0.019803348 -0.007239179 0.014397006 4 6 0.000037999 -0.000000690 0.000015374 5 8 0.000010283 -0.000044284 0.000008511 6 1 -0.000001662 -0.000000412 -0.000002870 7 1 0.000022770 -0.000008495 -0.000002943 8 8 -0.000021000 0.000025672 -0.000007532 9 8 0.000002389 -0.000010082 0.000004736 10 6 -0.000018512 0.000026851 0.000016831 11 6 0.017497432 -0.007032558 -0.012682895 12 6 -0.000023267 -0.000010687 -0.000005924 13 6 0.000002352 0.000009974 -0.000010198 14 6 0.019807112 0.007259683 -0.014387336 15 6 -0.000016361 -0.000039629 0.000017520 16 1 0.000001366 -0.000004222 -0.000005659 17 1 0.000008851 -0.000002223 0.000000629 18 1 0.000000532 -0.000002836 -0.000008390 19 1 -0.000003069 -0.000005771 0.000008770 20 1 -0.000007651 0.000008074 -0.000000991 21 1 0.000004955 0.000005206 -0.000011752 22 1 -0.000001944 -0.000000770 -0.000012226 23 1 0.000004991 0.000002231 0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.019807112 RMS 0.005818840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024886225 RMS 0.002934949 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 --- -0.07358 0.00168 0.00415 0.00732 0.00870 Eigenvalues --- 0.01250 0.01416 0.01446 0.02092 0.02213 Eigenvalues --- 0.02703 0.02782 0.03573 0.03760 0.03917 Eigenvalues --- 0.03990 0.04138 0.04202 0.04417 0.04803 Eigenvalues --- 0.05227 0.06499 0.07561 0.07839 0.07877 Eigenvalues --- 0.08273 0.08634 0.09608 0.10082 0.10826 Eigenvalues --- 0.11097 0.11233 0.13139 0.15197 0.17223 Eigenvalues --- 0.18417 0.20444 0.20687 0.28502 0.29924 Eigenvalues --- 0.31596 0.31676 0.32264 0.32540 0.33708 Eigenvalues --- 0.35182 0.35436 0.35667 0.36089 0.36762 Eigenvalues --- 0.37356 0.39493 0.40243 0.42097 0.42621 Eigenvalues --- 0.43355 0.45515 0.51120 0.54065 0.63742 Eigenvalues --- 0.72907 1.17409 1.18577 Eigenvectors required to have negative eigenvalues: R6 R9 R4 D11 R16 1 0.64797 0.51125 -0.14742 0.14292 -0.13154 D10 R20 D2 D60 D5 1 -0.12915 -0.12165 -0.12081 -0.11802 -0.11514 RFO step: Lambda0=9.305821362D-03 Lambda=-5.65999229D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.03440118 RMS(Int)= 0.00326068 Iteration 2 RMS(Cart)= 0.00582593 RMS(Int)= 0.00084301 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00084299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82178 -0.00006 0.00000 -0.01161 -0.01116 2.81062 R2 2.65613 0.00005 0.00000 0.00728 0.00711 2.66324 R3 2.30733 -0.00001 0.00000 -0.00033 -0.00033 2.30700 R4 2.71596 0.00012 0.00000 -0.03789 -0.03736 2.67860 R5 2.07241 0.00000 0.00000 -0.00814 -0.00814 2.06428 R6 3.84366 -0.02324 0.00000 0.23365 0.23346 4.07711 R7 2.79738 0.00002 0.00000 0.01263 0.01244 2.80982 R8 2.06297 0.00000 0.00000 0.00189 0.00189 2.06485 R9 4.15740 -0.02489 0.00000 -0.09109 -0.09085 4.06655 R10 2.66754 0.00002 0.00000 -0.00374 -0.00431 2.66323 R11 2.30824 -0.00003 0.00000 -0.00128 -0.00128 2.30696 R12 2.82599 -0.00009 0.00000 -0.01165 -0.01129 2.81470 R13 2.87765 -0.00005 0.00000 -0.00092 -0.00104 2.87661 R14 2.12363 0.00001 0.00000 0.00043 0.00043 2.12406 R15 2.12601 -0.00001 0.00000 0.00201 0.00201 2.12802 R16 2.69078 -0.00009 0.00000 -0.04291 -0.04258 2.64820 R17 2.08556 0.00000 0.00000 -0.00416 -0.00416 2.08141 R18 2.59991 -0.00013 0.00000 0.02443 0.02448 2.62439 R19 2.07641 0.00000 0.00000 0.00121 0.00121 2.07762 R20 2.67338 -0.00001 0.00000 -0.02474 -0.02503 2.64836 R21 2.07743 0.00000 0.00000 0.00022 0.00022 2.07765 R22 2.81310 0.00001 0.00000 0.00304 0.00259 2.81569 R23 2.08049 -0.00001 0.00000 0.00228 0.00228 2.08277 R24 2.12727 -0.00001 0.00000 0.00012 0.00012 2.12738 R25 2.12515 0.00000 0.00000 -0.00055 -0.00055 2.12460 A1 1.91084 -0.00005 0.00000 -0.00590 -0.00512 1.90572 A2 2.34532 0.00004 0.00000 0.00782 0.00742 2.35274 A3 2.02699 0.00002 0.00000 -0.00190 -0.00229 2.02470 A4 1.85039 0.00008 0.00000 0.01482 0.01336 1.86375 A5 2.06926 -0.00006 0.00000 0.03062 0.02584 2.09510 A6 1.77920 0.00022 0.00000 -0.03383 -0.03350 1.74570 A7 2.14301 0.00010 0.00000 0.04686 0.04321 2.18622 A8 1.89354 -0.00063 0.00000 -0.01959 -0.01940 1.87414 A9 1.67466 0.00021 0.00000 -0.07813 -0.07672 1.59794 A10 1.86690 -0.00008 0.00000 -0.00137 -0.00065 1.86625 A11 2.17239 0.00004 0.00000 0.01729 0.01674 2.18913 A12 2.10079 0.00000 0.00000 0.00050 -0.00006 2.10074 A13 1.90835 0.00003 0.00000 -0.00366 -0.00385 1.90450 A14 2.35662 -0.00002 0.00000 -0.00288 -0.00280 2.35382 A15 2.01813 0.00000 0.00000 0.00665 0.00672 2.02486 A16 1.88780 0.00003 0.00000 -0.00308 -0.00334 1.88446 A17 1.97582 -0.00020 0.00000 0.00271 0.00320 1.97902 A18 1.91879 0.00014 0.00000 0.00577 0.00538 1.92417 A19 1.88036 -0.00002 0.00000 -0.00771 -0.00764 1.87273 A20 1.91775 -0.00013 0.00000 0.00136 0.00123 1.91898 A21 1.90728 0.00025 0.00000 -0.00031 -0.00050 1.90678 A22 1.85985 -0.00003 0.00000 -0.00235 -0.00226 1.85759 A23 1.79623 -0.00041 0.00000 -0.04514 -0.04437 1.75185 A24 1.68989 -0.00034 0.00000 -0.06040 -0.05965 1.63025 A25 1.73146 0.00054 0.00000 -0.02535 -0.02460 1.70686 A26 2.04740 0.00030 0.00000 0.03523 0.03225 2.07965 A27 2.01406 -0.00009 0.00000 0.01408 0.01081 2.02486 A28 2.07851 -0.00010 0.00000 0.02376 0.02023 2.09874 A29 2.05375 -0.00016 0.00000 0.00493 0.00543 2.05918 A30 2.09661 0.00010 0.00000 0.00851 0.00807 2.10468 A31 2.12474 0.00004 0.00000 -0.01657 -0.01695 2.10778 A32 2.05794 -0.00005 0.00000 0.00280 0.00266 2.06060 A33 2.12152 0.00003 0.00000 -0.01353 -0.01368 2.10784 A34 2.09655 0.00000 0.00000 0.00725 0.00713 2.10368 A35 2.07665 0.00007 0.00000 0.00987 0.00884 2.08549 A36 2.09644 -0.00005 0.00000 0.00315 0.00359 2.10003 A37 2.03482 -0.00004 0.00000 -0.01118 -0.01076 2.02406 A38 1.97563 -0.00002 0.00000 0.00408 0.00370 1.97933 A39 1.90812 0.00005 0.00000 -0.00205 -0.00184 1.90628 A40 1.91938 -0.00003 0.00000 0.00036 0.00035 1.91973 A41 1.88217 0.00007 0.00000 -0.00350 -0.00360 1.87857 A42 1.91678 -0.00006 0.00000 0.00314 0.00347 1.92025 A43 1.85767 0.00000 0.00000 -0.00256 -0.00261 1.85506 D1 -0.02963 0.00014 0.00000 0.02738 0.02781 -0.00181 D2 -2.52389 -0.00006 0.00000 -0.10562 -0.10593 -2.62982 D3 1.95050 -0.00043 0.00000 -0.00259 -0.00237 1.94814 D4 3.12120 0.00022 0.00000 0.02494 0.02527 -3.13671 D5 0.62694 0.00001 0.00000 -0.10806 -0.10847 0.51847 D6 -1.18185 -0.00036 0.00000 -0.00502 -0.00490 -1.18676 D7 0.02908 -0.00011 0.00000 -0.01915 -0.01915 0.00993 D8 -3.11987 -0.00017 0.00000 -0.01715 -0.01709 -3.13695 D9 0.01822 -0.00012 0.00000 -0.02434 -0.02480 -0.00657 D10 -2.56953 -0.00003 0.00000 -0.05214 -0.05290 -2.62243 D11 2.47821 0.00002 0.00000 0.10742 0.10893 2.58714 D12 -0.10954 0.00011 0.00000 0.07962 0.08082 -0.02872 D13 -1.88147 -0.00015 0.00000 0.01551 0.01523 -1.86623 D14 1.81396 -0.00006 0.00000 -0.01229 -0.01287 1.80109 D15 -0.86730 0.00007 0.00000 0.00261 0.00370 -0.86360 D16 -2.96339 -0.00002 0.00000 -0.00233 -0.00275 -2.96614 D17 1.20749 0.00004 0.00000 -0.00526 -0.00518 1.20232 D18 1.08051 0.00004 0.00000 -0.00293 -0.00227 1.07824 D19 -1.01558 -0.00006 0.00000 -0.00787 -0.00872 -1.02430 D20 -3.12788 0.00000 0.00000 -0.01080 -0.01115 -3.13903 D21 -2.97717 0.00001 0.00000 0.00292 0.00369 -2.97348 D22 1.20992 -0.00008 0.00000 -0.00202 -0.00276 1.20716 D23 -0.90238 -0.00002 0.00000 -0.00495 -0.00518 -0.90756 D24 -0.00134 0.00006 0.00000 0.01406 0.01427 0.01293 D25 3.12450 0.00004 0.00000 0.02340 0.02346 -3.13523 D26 2.61369 -0.00001 0.00000 0.04693 0.04708 2.66077 D27 -0.54366 -0.00002 0.00000 0.05627 0.05627 -0.48739 D28 -0.01739 0.00003 0.00000 0.00334 0.00333 -0.01406 D29 3.13655 0.00004 0.00000 -0.00391 -0.00384 3.13271 D30 -1.15028 0.00057 0.00000 0.01634 0.01678 -1.13350 D31 0.67898 0.00004 0.00000 -0.06896 -0.06954 0.60943 D32 -3.01588 0.00021 0.00000 0.06618 0.06635 -2.94954 D33 1.00178 0.00037 0.00000 0.02438 0.02479 1.02657 D34 2.83104 -0.00016 0.00000 -0.06093 -0.06154 2.76950 D35 -0.86383 0.00001 0.00000 0.07422 0.07435 -0.78947 D36 3.02193 0.00040 0.00000 0.02035 0.02068 3.04261 D37 -1.43200 -0.00013 0.00000 -0.06495 -0.06564 -1.49765 D38 1.15632 0.00004 0.00000 0.07020 0.07025 1.22656 D39 -0.05502 0.00011 0.00000 0.03302 0.03254 -0.02247 D40 -2.15346 -0.00001 0.00000 0.03622 0.03599 -2.11747 D41 2.09608 -0.00002 0.00000 0.04030 0.04001 2.13608 D42 -2.20765 0.00016 0.00000 0.02255 0.02227 -2.18537 D43 1.97710 0.00005 0.00000 0.02575 0.02572 2.00281 D44 -0.05655 0.00004 0.00000 0.02983 0.02974 -0.02682 D45 2.04067 0.00013 0.00000 0.02478 0.02459 2.06526 D46 -0.05777 0.00001 0.00000 0.02799 0.02803 -0.02973 D47 -2.09142 0.00000 0.00000 0.03207 0.03205 -2.05936 D48 1.20280 -0.00063 0.00000 -0.01438 -0.01496 1.18784 D49 -1.80483 -0.00047 0.00000 0.01265 0.01250 -1.79232 D50 -0.68860 -0.00004 0.00000 0.06294 0.06352 -0.62508 D51 2.58696 0.00012 0.00000 0.08998 0.09098 2.67794 D52 3.02724 -0.00023 0.00000 -0.07441 -0.07540 2.95184 D53 0.01962 -0.00006 0.00000 -0.04737 -0.04794 -0.02832 D54 0.01962 -0.00012 0.00000 -0.01823 -0.01788 0.00173 D55 -2.99362 0.00003 0.00000 0.01217 0.01224 -2.98138 D56 3.02495 -0.00028 0.00000 -0.04366 -0.04335 2.98160 D57 0.01171 -0.00013 0.00000 -0.01326 -0.01323 -0.00152 D58 0.63801 0.00015 0.00000 -0.02746 -0.02715 0.61086 D59 -2.92431 0.00008 0.00000 -0.02521 -0.02519 -2.94949 D60 -2.63003 -0.00001 0.00000 -0.05899 -0.05879 -2.68882 D61 0.09084 -0.00008 0.00000 -0.05675 -0.05683 0.03402 D62 -0.58995 -0.00014 0.00000 0.01737 0.01712 -0.57283 D63 1.52321 -0.00004 0.00000 0.01495 0.01464 1.53785 D64 -2.74248 -0.00004 0.00000 0.01164 0.01138 -2.73111 D65 2.95777 -0.00007 0.00000 0.01202 0.01208 2.96985 D66 -1.21225 0.00003 0.00000 0.00960 0.00960 -1.20265 D67 0.80524 0.00004 0.00000 0.00629 0.00634 0.81157 Item Value Threshold Converged? Maximum Force 0.024886 0.000450 NO RMS Force 0.002935 0.000300 NO Maximum Displacement 0.148748 0.001800 NO RMS Displacement 0.035626 0.001200 NO Predicted change in Energy= 1.730694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448848 1.094572 -0.231266 2 6 0 0.304832 0.696197 -1.094189 3 6 0 0.265270 -0.720704 -1.093128 4 6 0 1.389676 -1.184570 -0.237916 5 8 0 2.073706 -0.063474 0.273391 6 1 0 -0.001336 1.335000 -1.925731 7 1 0 -0.099280 -1.344784 -1.912618 8 8 0 1.819821 -2.275267 0.102209 9 8 0 1.932267 2.159485 0.118948 10 6 0 -0.968503 0.797064 1.435471 11 6 0 -1.339493 1.387738 0.119416 12 6 0 -2.302096 0.744826 -0.670454 13 6 0 -2.330341 -0.643630 -0.661975 14 6 0 -1.396561 -1.317215 0.137025 15 6 0 -0.984004 -0.725086 1.440586 16 1 0 -1.162777 2.469199 0.008207 17 1 0 0.040676 1.171393 1.759235 18 1 0 -1.708153 1.178443 2.194134 19 1 0 -2.960453 -1.197750 -1.372392 20 1 0 -1.262340 -2.406651 0.037747 21 1 0 -1.708200 -1.085731 2.223413 22 1 0 0.025690 -1.118772 1.739852 23 1 0 -2.908256 1.315310 -1.388691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487317 0.000000 3 C 2.332143 1.417453 0.000000 4 C 2.279920 2.333961 1.486892 0.000000 5 O 1.409324 2.361417 2.360036 1.409323 0.000000 6 H 2.243224 1.092369 2.233881 3.336445 3.331316 7 H 3.342768 2.235785 1.092674 2.246616 3.338002 8 O 3.406558 3.543468 2.502425 1.220791 2.232888 9 O 1.220812 2.502290 3.541679 3.406532 2.232802 10 C 2.951290 2.833855 3.196815 3.505440 3.368381 11 C 2.825557 2.157514 2.913941 3.767336 3.712096 12 C 3.792729 2.641588 2.986268 4.187940 4.548828 13 C 4.182001 2.987655 2.632305 3.782984 4.539507 14 C 3.748161 2.909374 2.151926 2.814479 3.692319 15 C 3.467710 3.179029 2.824962 2.943272 3.339111 16 H 2.961002 2.551997 3.664387 4.463812 4.118200 17 H 2.439456 2.904758 3.430226 3.370308 2.804610 18 H 3.981991 3.885580 4.278697 4.592956 4.419736 19 H 5.098906 3.785038 3.272743 4.495646 5.416451 20 H 4.436380 3.655813 2.540647 2.933029 4.083529 21 H 4.554791 4.270134 3.876502 3.957871 4.376117 22 H 3.287792 3.376955 2.870824 2.403405 2.731031 23 H 4.513615 3.285417 3.782060 5.103519 5.429872 6 7 8 9 10 6 H 0.000000 7 H 2.681605 0.000000 8 O 4.523625 2.933987 0.000000 9 O 2.932457 4.531483 4.436209 0.000000 10 C 3.538710 4.068509 4.357931 3.464663 0.000000 11 C 2.444600 3.624081 4.837269 3.361548 1.489474 12 C 2.686544 3.280524 5.167995 4.533679 2.493215 13 C 3.307011 2.652048 4.524385 5.161116 2.886084 14 C 3.638112 2.425847 3.356217 4.813405 2.517811 15 C 4.067146 3.522888 3.472139 4.309537 1.522237 16 H 2.524969 4.400802 5.604880 3.112472 2.207002 17 H 3.688836 4.453453 4.217885 2.691651 1.124006 18 H 4.462177 5.081393 5.361983 4.303661 1.126100 19 H 3.934130 2.915437 5.117276 6.118319 3.978849 20 H 4.409686 2.506830 3.085634 5.573303 3.507672 21 H 5.097913 4.445501 4.285024 5.311609 2.170926 22 H 4.411148 3.661590 2.690401 4.124238 2.179793 23 H 2.956177 3.903965 6.121254 5.139676 3.465128 11 12 13 14 15 11 C 0.000000 12 C 1.401369 0.000000 13 C 2.391403 1.388770 0.000000 14 C 2.705613 2.392495 1.401450 0.000000 15 C 2.517119 2.890415 2.498003 1.489998 0.000000 16 H 1.101432 2.175337 3.391468 3.795811 3.505299 17 H 2.154224 3.402049 3.844254 3.300059 2.179022 18 H 2.117586 2.957475 3.444478 3.249169 2.171554 19 H 3.396726 2.167891 1.099446 2.176779 3.470246 20 H 3.796052 3.393294 2.176804 1.102153 2.207508 21 H 3.268149 3.475359 2.984623 2.122197 1.125763 22 H 3.282093 3.834210 3.397854 2.152030 1.124292 23 H 2.177303 1.099430 2.167845 3.397532 3.983813 16 17 18 19 20 16 H 0.000000 17 H 2.489718 0.000000 18 H 2.596490 1.802107 0.000000 19 H 4.310940 4.942338 4.464824 0.000000 20 H 4.876955 4.178968 4.207333 2.516649 0.000000 21 H 4.223996 2.892860 2.264363 3.809265 2.592442 22 H 4.157473 2.290296 2.913723 4.313856 2.492953 23 H 2.515846 4.315826 3.780954 2.513655 4.312396 21 22 23 21 H 0.000000 22 H 1.800360 0.000000 23 H 4.500269 4.931590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414535 -1.148084 -0.244023 2 6 0 -0.283007 -0.704041 -1.101101 3 6 0 -0.294079 0.713338 -1.091713 4 6 0 -1.436784 1.131718 -0.237292 5 8 0 -2.081799 -0.016079 0.265407 6 1 0 0.048165 -1.326591 -1.935383 7 1 0 0.050296 1.354856 -1.906450 8 8 0 -1.906584 2.204338 0.107819 9 8 0 -1.860612 -2.231623 0.098528 10 6 0 0.985859 -0.774303 1.431838 11 6 0 1.381482 -1.343585 0.113531 12 6 0 2.322769 -0.662072 -0.669638 13 6 0 2.301381 0.726433 -0.653030 14 6 0 1.341852 1.361530 0.146980 15 6 0 0.946970 0.747373 1.445815 16 1 0 1.243823 -2.429991 -0.004482 17 1 0 -0.010231 -1.186323 1.750322 18 1 0 1.736480 -1.133502 2.190551 19 1 0 2.913334 1.306874 -1.358285 20 1 0 1.169091 2.446046 0.053601 21 1 0 1.655575 1.129018 2.232941 22 1 0 -0.076995 1.102992 1.744248 23 1 0 2.950975 -1.206308 -1.389298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219223 0.8808564 0.6754445 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5962902350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.004040 0.001210 -0.015654 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.505540896805E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229662 0.000475812 0.000383986 2 6 -0.004688655 0.001847896 0.003965884 3 6 -0.005492995 -0.001982055 0.003506235 4 6 0.000339458 -0.000057075 0.000168508 5 8 0.000005873 -0.000005738 0.000158064 6 1 -0.000844192 0.000391265 0.000116867 7 1 0.000497416 -0.000006363 -0.000455762 8 8 0.000073828 -0.000091289 -0.000205014 9 8 0.000158746 0.000005082 -0.000161588 10 6 0.000284352 -0.000155642 0.000347961 11 6 0.005096069 -0.001957963 -0.004370397 12 6 0.000134061 0.001486094 -0.000541606 13 6 -0.000673994 -0.001813344 0.000492640 14 6 0.005406321 0.001650491 -0.004105779 15 6 -0.000149154 -0.000097215 0.000209695 16 1 0.000166970 0.000452181 -0.000023791 17 1 0.000019797 0.000089018 -0.000112674 18 1 0.000141569 -0.000085084 0.000135197 19 1 -0.000023418 -0.000057545 -0.000001215 20 1 -0.000414846 -0.000153262 0.000283148 21 1 -0.000149491 0.000001319 -0.000114426 22 1 -0.000122252 0.000009332 0.000327796 23 1 0.000004872 0.000054086 -0.000003731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492995 RMS 0.001680331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007417606 RMS 0.000819588 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07442 0.00213 0.00656 0.00778 0.00894 Eigenvalues --- 0.01255 0.01414 0.01451 0.02097 0.02212 Eigenvalues --- 0.02698 0.02780 0.03575 0.03760 0.03913 Eigenvalues --- 0.03976 0.04129 0.04205 0.04475 0.04789 Eigenvalues --- 0.05288 0.06423 0.07560 0.07842 0.07943 Eigenvalues --- 0.08266 0.08634 0.09601 0.10079 0.10822 Eigenvalues --- 0.11092 0.11228 0.13138 0.15170 0.17222 Eigenvalues --- 0.18411 0.20428 0.20668 0.28490 0.29895 Eigenvalues --- 0.31595 0.31675 0.32262 0.32537 0.33708 Eigenvalues --- 0.35183 0.35435 0.35667 0.36090 0.36760 Eigenvalues --- 0.37356 0.39492 0.40243 0.42095 0.42619 Eigenvalues --- 0.43350 0.45511 0.51122 0.54046 0.63754 Eigenvalues --- 0.72963 1.17409 1.18577 Eigenvectors required to have negative eigenvalues: R6 R9 D11 R4 D10 1 0.63250 0.52443 0.14895 -0.14614 -0.13172 R16 D2 R20 D5 D60 1 -0.13109 -0.12417 -0.12364 -0.11959 -0.11944 RFO step: Lambda0=7.644049253D-04 Lambda=-4.93370529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01808270 RMS(Int)= 0.00024301 Iteration 2 RMS(Cart)= 0.00026170 RMS(Int)= 0.00010546 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81062 0.00053 0.00000 -0.00073 -0.00067 2.80995 R2 2.66324 0.00017 0.00000 0.00149 0.00147 2.66470 R3 2.30700 0.00002 0.00000 -0.00034 -0.00034 2.30666 R4 2.67860 0.00049 0.00000 -0.01350 -0.01343 2.66517 R5 2.06428 0.00038 0.00000 -0.00049 -0.00049 2.06378 R6 4.07711 -0.00742 0.00000 0.04546 0.04541 4.12252 R7 2.80982 0.00035 0.00000 0.00366 0.00364 2.81346 R8 2.06485 0.00018 0.00000 0.00041 0.00041 2.06527 R9 4.06655 -0.00534 0.00000 0.01264 0.01270 4.07925 R10 2.66323 0.00018 0.00000 -0.00029 -0.00036 2.66288 R11 2.30696 0.00005 0.00000 -0.00046 -0.00046 2.30650 R12 2.81470 0.00051 0.00000 -0.00083 -0.00086 2.81384 R13 2.87661 0.00021 0.00000 -0.00045 -0.00049 2.87612 R14 2.12406 0.00001 0.00000 0.00022 0.00022 2.12428 R15 2.12802 -0.00003 0.00000 0.00032 0.00032 2.12834 R16 2.64820 0.00029 0.00000 -0.01421 -0.01422 2.63399 R17 2.08141 0.00047 0.00000 0.00110 0.00110 2.08250 R18 2.62439 0.00173 0.00000 0.01319 0.01322 2.63761 R19 2.07762 0.00003 0.00000 0.00032 0.00032 2.07794 R20 2.64836 0.00013 0.00000 -0.01166 -0.01163 2.63673 R21 2.07765 0.00004 0.00000 0.00012 0.00012 2.07777 R22 2.81569 0.00037 0.00000 0.00030 0.00030 2.81599 R23 2.08277 0.00008 0.00000 0.00058 0.00058 2.08335 R24 2.12738 0.00002 0.00000 0.00078 0.00078 2.12817 R25 2.12460 -0.00003 0.00000 -0.00070 -0.00070 2.12390 A1 1.90572 -0.00008 0.00000 -0.00239 -0.00230 1.90342 A2 2.35274 0.00006 0.00000 0.00170 0.00165 2.35439 A3 2.02470 0.00002 0.00000 0.00072 0.00067 2.02537 A4 1.86375 0.00001 0.00000 0.00446 0.00429 1.86804 A5 2.09510 0.00007 0.00000 0.00877 0.00803 2.10313 A6 1.74570 0.00014 0.00000 -0.01055 -0.01049 1.73521 A7 2.18622 0.00002 0.00000 0.01439 0.01389 2.20011 A8 1.87414 0.00028 0.00000 -0.00142 -0.00141 1.87272 A9 1.59794 -0.00053 0.00000 -0.03580 -0.03563 1.56231 A10 1.86625 -0.00011 0.00000 0.00001 0.00010 1.86635 A11 2.18913 -0.00007 0.00000 0.00731 0.00724 2.19637 A12 2.10074 -0.00001 0.00000 -0.00146 -0.00154 2.09919 A13 1.90450 0.00007 0.00000 -0.00107 -0.00110 1.90340 A14 2.35382 -0.00015 0.00000 -0.00085 -0.00086 2.35296 A15 2.02486 0.00008 0.00000 0.00197 0.00196 2.02682 A16 1.88446 0.00012 0.00000 -0.00105 -0.00107 1.88339 A17 1.97902 0.00010 0.00000 0.00233 0.00216 1.98117 A18 1.92417 -0.00003 0.00000 -0.00043 -0.00039 1.92378 A19 1.87273 -0.00001 0.00000 0.00047 0.00054 1.87327 A20 1.91898 0.00000 0.00000 0.00170 0.00175 1.92073 A21 1.90678 -0.00007 0.00000 -0.00180 -0.00175 1.90503 A22 1.85759 -0.00001 0.00000 -0.00267 -0.00270 1.85489 A23 1.75185 0.00001 0.00000 -0.01314 -0.01309 1.73876 A24 1.63025 -0.00008 0.00000 -0.01695 -0.01685 1.61340 A25 1.70686 0.00001 0.00000 -0.00828 -0.00824 1.69861 A26 2.07965 -0.00005 0.00000 0.01171 0.01138 2.09102 A27 2.02486 0.00001 0.00000 -0.00116 -0.00143 2.02343 A28 2.09874 0.00006 0.00000 0.00579 0.00553 2.10426 A29 2.05918 -0.00013 0.00000 0.00256 0.00249 2.06167 A30 2.10468 0.00003 0.00000 0.00259 0.00260 2.10728 A31 2.10778 0.00012 0.00000 -0.00661 -0.00659 2.10119 A32 2.06060 -0.00009 0.00000 0.00076 0.00072 2.06132 A33 2.10784 0.00010 0.00000 -0.00624 -0.00626 2.10158 A34 2.10368 -0.00001 0.00000 0.00354 0.00351 2.10719 A35 2.08549 -0.00013 0.00000 0.00135 0.00127 2.08676 A36 2.10003 -0.00001 0.00000 0.00170 0.00174 2.10177 A37 2.02406 -0.00002 0.00000 -0.00336 -0.00332 2.02074 A38 1.97933 0.00022 0.00000 0.00168 0.00153 1.98086 A39 1.90628 -0.00004 0.00000 -0.00110 -0.00105 1.90523 A40 1.91973 -0.00012 0.00000 0.00044 0.00045 1.92018 A41 1.87857 -0.00008 0.00000 -0.00608 -0.00605 1.87252 A42 1.92025 0.00001 0.00000 0.00494 0.00500 1.92525 A43 1.85506 -0.00001 0.00000 -0.00020 -0.00021 1.85484 D1 -0.00181 0.00001 0.00000 -0.00743 -0.00739 -0.00920 D2 -2.62982 -0.00015 0.00000 -0.05829 -0.05834 -2.68815 D3 1.94814 0.00038 0.00000 -0.01176 -0.01176 1.93638 D4 -3.13671 -0.00014 0.00000 -0.01499 -0.01496 3.13152 D5 0.51847 -0.00030 0.00000 -0.06585 -0.06591 0.45257 D6 -1.18676 0.00022 0.00000 -0.01932 -0.01933 -1.20608 D7 0.00993 0.00007 0.00000 0.00683 0.00679 0.01672 D8 -3.13695 0.00019 0.00000 0.01280 0.01277 -3.12418 D9 -0.00657 -0.00008 0.00000 0.00496 0.00492 -0.00166 D10 -2.62243 0.00029 0.00000 -0.00523 -0.00532 -2.62776 D11 2.58714 0.00011 0.00000 0.05687 0.05706 2.64420 D12 -0.02872 0.00048 0.00000 0.04667 0.04682 0.01810 D13 -1.86623 -0.00036 0.00000 0.01555 0.01551 -1.85072 D14 1.80109 0.00002 0.00000 0.00535 0.00527 1.80636 D15 -0.86360 -0.00009 0.00000 -0.01081 -0.01070 -0.87430 D16 -2.96614 -0.00003 0.00000 -0.01637 -0.01630 -2.98244 D17 1.20232 -0.00008 0.00000 -0.01770 -0.01764 1.18468 D18 1.07824 0.00006 0.00000 -0.01064 -0.01066 1.06758 D19 -1.02430 0.00013 0.00000 -0.01621 -0.01626 -1.04056 D20 -3.13903 0.00008 0.00000 -0.01754 -0.01760 3.12656 D21 -2.97348 -0.00006 0.00000 -0.01039 -0.01040 -2.98388 D22 1.20716 0.00000 0.00000 -0.01595 -0.01600 1.19117 D23 -0.90756 -0.00005 0.00000 -0.01728 -0.01734 -0.92490 D24 0.01293 0.00013 0.00000 -0.00097 -0.00092 0.01201 D25 -3.13523 0.00027 0.00000 0.00957 0.00958 -3.12565 D26 2.66077 -0.00024 0.00000 0.01175 0.01177 2.67255 D27 -0.48739 -0.00010 0.00000 0.02229 0.02228 -0.46511 D28 -0.01406 -0.00012 0.00000 -0.00368 -0.00370 -0.01776 D29 3.13271 -0.00023 0.00000 -0.01198 -0.01199 3.12073 D30 -1.13350 0.00005 0.00000 -0.01751 -0.01742 -1.15092 D31 0.60943 -0.00005 0.00000 -0.04205 -0.04210 0.56733 D32 -2.94954 0.00003 0.00000 -0.00036 -0.00038 -2.94992 D33 1.02657 0.00011 0.00000 -0.01390 -0.01383 1.01274 D34 2.76950 0.00001 0.00000 -0.03843 -0.03851 2.73099 D35 -0.78947 0.00008 0.00000 0.00325 0.00321 -0.78626 D36 3.04261 0.00008 0.00000 -0.01702 -0.01693 3.02567 D37 -1.49765 -0.00002 0.00000 -0.04156 -0.04162 -1.53926 D38 1.22656 0.00006 0.00000 0.00012 0.00011 1.22667 D39 -0.02247 0.00013 0.00000 0.03149 0.03146 0.00898 D40 -2.11747 0.00011 0.00000 0.03888 0.03887 -2.07860 D41 2.13608 0.00021 0.00000 0.03952 0.03948 2.17557 D42 -2.18537 0.00008 0.00000 0.02905 0.02904 -2.15633 D43 2.00281 0.00007 0.00000 0.03644 0.03646 2.03928 D44 -0.02682 0.00017 0.00000 0.03707 0.03707 0.01026 D45 2.06526 0.00013 0.00000 0.03234 0.03231 2.09758 D46 -0.02973 0.00012 0.00000 0.03974 0.03973 0.01000 D47 -2.05936 0.00022 0.00000 0.04037 0.04034 -2.01902 D48 1.18784 0.00012 0.00000 0.00530 0.00521 1.19305 D49 -1.79232 -0.00002 0.00000 0.01601 0.01597 -1.77636 D50 -0.62508 0.00016 0.00000 0.02823 0.02832 -0.59675 D51 2.67794 0.00002 0.00000 0.03894 0.03908 2.71702 D52 2.95184 0.00009 0.00000 -0.01365 -0.01377 2.93808 D53 -0.02832 -0.00005 0.00000 -0.00294 -0.00301 -0.03133 D54 0.00173 -0.00019 0.00000 -0.00421 -0.00419 -0.00245 D55 -2.98138 -0.00014 0.00000 0.00925 0.00922 -2.97216 D56 2.98160 -0.00006 0.00000 -0.01405 -0.01402 2.96758 D57 -0.00152 -0.00001 0.00000 -0.00059 -0.00061 -0.00212 D58 0.61086 0.00019 0.00000 -0.00663 -0.00661 0.60425 D59 -2.94949 -0.00023 0.00000 -0.00825 -0.00824 -2.95774 D60 -2.68882 0.00015 0.00000 -0.02098 -0.02099 -2.70980 D61 0.03402 -0.00027 0.00000 -0.02260 -0.02262 0.01139 D62 -0.57283 -0.00025 0.00000 -0.00896 -0.00898 -0.58181 D63 1.53785 -0.00021 0.00000 -0.01350 -0.01353 1.52431 D64 -2.73111 -0.00027 0.00000 -0.01452 -0.01454 -2.74564 D65 2.96985 0.00015 0.00000 -0.00853 -0.00853 2.96131 D66 -1.20265 0.00018 0.00000 -0.01308 -0.01309 -1.21575 D67 0.81157 0.00013 0.00000 -0.01410 -0.01409 0.79748 Item Value Threshold Converged? Maximum Force 0.007418 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.075128 0.001800 NO RMS Displacement 0.018056 0.001200 NO Predicted change in Energy= 1.305959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444319 1.103760 -0.244395 2 6 0 0.304545 0.689007 -1.104597 3 6 0 0.269500 -0.720853 -1.092427 4 6 0 1.391101 -1.175046 -0.225078 5 8 0 2.068093 -0.047067 0.279900 6 1 0 -0.041092 1.333622 -1.915588 7 1 0 -0.094572 -1.358962 -1.901550 8 8 0 1.826482 -2.262036 0.119360 9 8 0 1.929462 2.173978 0.086079 10 6 0 -0.957057 0.789115 1.437208 11 6 0 -1.349987 1.389744 0.132590 12 6 0 -2.296525 0.751373 -0.667007 13 6 0 -2.325408 -0.644091 -0.665669 14 6 0 -1.402961 -1.319864 0.133877 15 6 0 -0.993189 -0.732428 1.440617 16 1 0 -1.160124 2.469684 0.022526 17 1 0 0.063187 1.151064 1.740101 18 1 0 -1.673462 1.177442 2.214672 19 1 0 -2.942208 -1.188726 -1.394949 20 1 0 -1.273024 -2.410305 0.036550 21 1 0 -1.734775 -1.082839 2.212326 22 1 0 0.005625 -1.140290 1.755597 23 1 0 -2.888934 1.319311 -1.398867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486961 0.000000 3 C 2.329929 1.410348 0.000000 4 C 2.279510 2.329990 1.488817 0.000000 5 O 1.410100 2.359818 2.360552 1.409134 0.000000 6 H 2.247703 1.092108 2.234933 3.347001 3.342923 7 H 3.343553 2.233519 1.092891 2.247578 3.340196 8 O 3.406897 3.538787 2.503571 1.220549 2.233883 9 O 1.220632 2.502639 3.538982 3.406261 2.233792 10 C 2.948457 2.839442 3.191159 3.483529 3.345160 11 C 2.834087 2.181544 2.928826 3.770893 3.710714 12 C 3.781097 2.638359 2.988798 4.183895 4.536963 13 C 4.176518 2.981017 2.630886 3.780010 4.533585 14 C 3.758197 2.912895 2.158648 2.820745 3.699940 15 C 3.486015 3.191035 2.830341 2.941987 3.344911 16 H 2.952985 2.566412 3.669669 4.455796 4.101423 17 H 2.418262 2.892068 3.401449 3.322059 2.754515 18 H 3.971524 3.894692 4.279665 4.569259 4.386571 19 H 5.081426 3.761860 3.259677 4.488469 5.404778 20 H 4.451016 3.660147 2.551121 2.948199 4.099656 21 H 4.574204 4.277879 3.881952 3.964914 4.389636 22 H 3.332502 3.408282 2.890813 2.417401 2.761629 23 H 4.489582 3.268361 3.772516 5.091001 5.409008 6 7 8 9 10 6 H 0.000000 7 H 2.693151 0.000000 8 O 4.534049 2.930882 0.000000 9 O 2.931886 4.530899 4.437333 0.000000 10 C 3.518057 4.062686 4.335243 3.474966 0.000000 11 C 2.431334 3.642688 4.840002 3.372235 1.489019 12 C 2.642904 3.290320 5.167029 4.522157 2.494658 13 C 3.269823 2.648598 4.524622 5.158542 2.889386 14 C 3.618837 2.419995 3.364105 4.828484 2.518986 15 C 4.054523 3.517120 3.469289 4.338647 1.521975 16 H 2.509812 4.415428 5.596281 3.104356 2.206100 17 H 3.661730 4.425691 4.169563 2.695390 1.124122 18 H 4.443880 5.086209 5.335724 4.301750 1.126270 19 H 3.879404 2.897354 5.117180 6.101999 3.984193 20 H 4.398351 2.500061 3.104155 5.592318 3.506845 21 H 5.074202 4.437397 4.295761 5.343633 2.170222 22 H 4.427191 3.665049 2.692788 4.180049 2.179617 23 H 2.894375 3.903113 6.112790 5.113947 3.472258 11 12 13 14 15 11 C 0.000000 12 C 1.393846 0.000000 13 C 2.392728 1.395763 0.000000 14 C 2.710125 2.393719 1.395296 0.000000 15 C 2.518303 2.888326 2.493802 1.490155 0.000000 16 H 1.102013 2.172431 3.395157 3.798953 3.506048 17 H 2.153630 3.394431 3.836104 3.291660 2.180175 18 H 2.117729 2.978895 3.469781 3.261812 2.170147 19 H 3.393678 2.170435 1.099508 2.173427 3.470924 20 H 3.802041 3.396874 2.172587 1.102460 2.205670 21 H 3.253772 3.459835 2.970556 2.118073 1.126177 22 H 3.297408 3.840220 3.397419 2.155536 1.123919 23 H 2.172252 1.099600 2.170273 3.394504 3.983233 16 17 18 19 20 16 H 0.000000 17 H 2.487030 0.000000 18 H 2.595941 1.800517 0.000000 19 H 4.309179 4.933108 4.498648 0.000000 20 H 4.881315 4.167840 4.216218 2.515476 0.000000 21 H 4.212585 2.906198 2.261114 3.805462 2.590247 22 H 4.170662 2.292128 2.898614 4.314858 2.490583 23 H 2.516445 4.312359 3.815122 2.508606 4.310640 21 22 23 21 H 0.000000 22 H 1.800248 0.000000 23 H 4.488109 4.937483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420609 -1.144041 -0.241109 2 6 0 -0.290892 -0.704182 -1.102105 3 6 0 -0.293663 0.706159 -1.098617 4 6 0 -1.428512 1.135448 -0.235829 5 8 0 -2.075894 -0.007146 0.275083 6 1 0 0.073280 -1.344275 -1.908553 7 1 0 0.054558 1.348809 -1.911116 8 8 0 -1.893454 2.212473 0.101196 9 8 0 -1.877461 -2.224827 0.095242 10 6 0 0.968598 -0.754791 1.442213 11 6 0 1.379709 -1.352686 0.141949 12 6 0 2.310164 -0.694100 -0.660128 13 6 0 2.301638 0.701619 -0.667391 14 6 0 1.360049 1.357325 0.126529 15 6 0 0.963936 0.767165 1.436250 16 1 0 1.219045 -2.437985 0.038285 17 1 0 -0.042095 -1.142091 1.745770 18 1 0 1.693824 -1.118983 2.223172 19 1 0 2.904865 1.258097 -1.399079 20 1 0 1.201102 2.443271 0.022248 21 1 0 1.694546 1.142072 2.206917 22 1 0 -0.045986 1.150033 1.747157 23 1 0 2.918829 -1.250444 -1.387540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199963 0.8811909 0.6757757 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5936454829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004382 -0.000349 0.003358 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504021617811E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190476 0.000217929 0.000363018 2 6 -0.000516887 0.000124108 0.000425145 3 6 0.000034739 -0.000034964 -0.000272111 4 6 0.000135021 -0.000111610 0.000035079 5 8 0.000063435 0.000062384 -0.000020922 6 1 -0.000093544 0.000068855 -0.000073944 7 1 -0.000120057 -0.000022427 0.000050941 8 8 -0.000052460 0.000021954 0.000010447 9 8 -0.000005396 -0.000049596 -0.000061913 10 6 0.000002457 0.000058104 0.000279333 11 6 0.000940831 0.000000699 -0.000645143 12 6 -0.000004087 0.000757323 -0.000383061 13 6 0.000052684 -0.000949080 -0.000096821 14 6 -0.000343536 -0.000253645 0.000244701 15 6 -0.000040289 -0.000047372 0.000033083 16 1 -0.000199568 0.000138028 0.000101165 17 1 -0.000005436 -0.000035675 0.000003247 18 1 0.000030868 0.000001323 -0.000009535 19 1 -0.000095744 -0.000025974 0.000084645 20 1 0.000095582 0.000072683 -0.000089620 21 1 0.000001719 0.000020232 0.000009596 22 1 0.000034946 -0.000030998 -0.000088327 23 1 -0.000105751 0.000017720 0.000100997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949080 RMS 0.000248125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000968790 RMS 0.000128488 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07349 0.00220 0.00698 0.00764 0.00964 Eigenvalues --- 0.01265 0.01422 0.01458 0.02116 0.02225 Eigenvalues --- 0.02692 0.02778 0.03574 0.03760 0.03897 Eigenvalues --- 0.03963 0.04123 0.04205 0.04472 0.04761 Eigenvalues --- 0.05292 0.06351 0.07559 0.07842 0.07947 Eigenvalues --- 0.08257 0.08634 0.09582 0.10076 0.10819 Eigenvalues --- 0.11086 0.11222 0.13135 0.15140 0.17220 Eigenvalues --- 0.18406 0.20412 0.20648 0.28484 0.29875 Eigenvalues --- 0.31595 0.31675 0.32260 0.32535 0.33708 Eigenvalues --- 0.35183 0.35434 0.35666 0.36089 0.36760 Eigenvalues --- 0.37355 0.39491 0.40234 0.42091 0.42621 Eigenvalues --- 0.43345 0.45508 0.51119 0.54032 0.63757 Eigenvalues --- 0.73004 1.17409 1.18577 Eigenvectors required to have negative eigenvalues: R6 R9 D11 R4 D10 1 0.62344 0.53391 0.14930 -0.14579 -0.13542 R16 R20 D2 D60 D5 1 -0.13009 -0.12464 -0.12267 -0.11923 -0.11880 RFO step: Lambda0=1.490908177D-06 Lambda=-3.68936170D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554132 RMS(Int)= 0.00001648 Iteration 2 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80995 0.00032 0.00000 0.00231 0.00230 2.81225 R2 2.66470 0.00000 0.00000 -0.00098 -0.00098 2.66372 R3 2.30666 -0.00006 0.00000 -0.00016 -0.00016 2.30650 R4 2.66517 0.00008 0.00000 -0.00055 -0.00055 2.66462 R5 2.06378 0.00013 0.00000 0.00093 0.00093 2.06472 R6 4.12252 -0.00071 0.00000 -0.02285 -0.02285 4.09967 R7 2.81346 0.00016 0.00000 -0.00161 -0.00161 2.81185 R8 2.06527 0.00002 0.00000 -0.00075 -0.00075 2.06452 R9 4.07925 0.00010 0.00000 0.02753 0.02753 4.10679 R10 2.66288 0.00012 0.00000 0.00116 0.00116 2.66403 R11 2.30650 -0.00004 0.00000 0.00005 0.00005 2.30655 R12 2.81384 0.00026 0.00000 0.00152 0.00152 2.81536 R13 2.87612 0.00022 0.00000 0.00009 0.00009 2.87621 R14 2.12428 -0.00002 0.00000 -0.00005 -0.00005 2.12423 R15 2.12834 -0.00003 0.00000 -0.00027 -0.00027 2.12807 R16 2.63399 0.00036 0.00000 0.00103 0.00103 2.63502 R17 2.08250 0.00009 0.00000 0.00069 0.00069 2.08319 R18 2.63761 0.00097 0.00000 0.00175 0.00175 2.63936 R19 2.07794 0.00000 0.00000 -0.00013 -0.00013 2.07782 R20 2.63673 0.00000 0.00000 -0.00212 -0.00212 2.63461 R21 2.07777 0.00001 0.00000 0.00002 0.00002 2.07779 R22 2.81599 0.00009 0.00000 -0.00096 -0.00096 2.81502 R23 2.08335 -0.00005 0.00000 -0.00043 -0.00043 2.08292 R24 2.12817 0.00000 0.00000 0.00014 0.00014 2.12830 R25 2.12390 0.00002 0.00000 0.00014 0.00014 2.12404 A1 1.90342 -0.00005 0.00000 -0.00023 -0.00023 1.90319 A2 2.35439 0.00001 0.00000 -0.00088 -0.00088 2.35351 A3 2.02537 0.00004 0.00000 0.00111 0.00111 2.02648 A4 1.86804 0.00003 0.00000 -0.00070 -0.00070 1.86734 A5 2.10313 0.00001 0.00000 -0.00088 -0.00089 2.10224 A6 1.73521 0.00003 0.00000 0.00116 0.00116 1.73636 A7 2.20011 -0.00001 0.00000 -0.00079 -0.00080 2.19930 A8 1.87272 -0.00002 0.00000 0.00182 0.00183 1.87455 A9 1.56231 -0.00004 0.00000 0.00171 0.00171 1.56402 A10 1.86635 -0.00005 0.00000 0.00092 0.00091 1.86726 A11 2.19637 0.00004 0.00000 0.00306 0.00302 2.19939 A12 2.09919 0.00003 0.00000 0.00272 0.00268 2.10187 A13 1.90340 0.00004 0.00000 -0.00005 -0.00004 1.90336 A14 2.35296 -0.00005 0.00000 0.00075 0.00075 2.35371 A15 2.02682 0.00000 0.00000 -0.00071 -0.00071 2.02611 A16 1.88339 0.00003 0.00000 0.00005 0.00005 1.88343 A17 1.98117 0.00002 0.00000 0.00021 0.00022 1.98139 A18 1.92378 -0.00004 0.00000 -0.00011 -0.00011 1.92367 A19 1.87327 0.00005 0.00000 0.00069 0.00068 1.87395 A20 1.92073 0.00003 0.00000 -0.00062 -0.00062 1.92011 A21 1.90503 -0.00006 0.00000 0.00029 0.00029 1.90532 A22 1.85489 0.00000 0.00000 -0.00046 -0.00046 1.85443 A23 1.73876 -0.00010 0.00000 0.00282 0.00282 1.74159 A24 1.61340 0.00015 0.00000 0.00413 0.00414 1.61753 A25 1.69861 0.00003 0.00000 0.00360 0.00360 1.70221 A26 2.09102 -0.00010 0.00000 -0.00063 -0.00065 2.09038 A27 2.02343 0.00006 0.00000 -0.00194 -0.00196 2.02147 A28 2.10426 0.00001 0.00000 -0.00145 -0.00147 2.10279 A29 2.06167 -0.00003 0.00000 0.00009 0.00010 2.06177 A30 2.10728 0.00002 0.00000 0.00025 0.00025 2.10753 A31 2.10119 0.00003 0.00000 -0.00017 -0.00017 2.10102 A32 2.06132 -0.00006 0.00000 0.00011 0.00012 2.06144 A33 2.10158 0.00005 0.00000 -0.00055 -0.00055 2.10103 A34 2.10719 0.00002 0.00000 0.00076 0.00075 2.10794 A35 2.08676 -0.00001 0.00000 0.00198 0.00195 2.08871 A36 2.10177 -0.00001 0.00000 0.00153 0.00149 2.10326 A37 2.02074 0.00004 0.00000 0.00162 0.00159 2.02233 A38 1.98086 0.00020 0.00000 0.00033 0.00034 1.98119 A39 1.90523 -0.00006 0.00000 -0.00019 -0.00019 1.90503 A40 1.92018 -0.00004 0.00000 0.00031 0.00030 1.92048 A41 1.87252 -0.00008 0.00000 -0.00042 -0.00042 1.87210 A42 1.92525 -0.00009 0.00000 -0.00055 -0.00056 1.92469 A43 1.85484 0.00005 0.00000 0.00053 0.00053 1.85538 D1 -0.00920 0.00003 0.00000 -0.00519 -0.00519 -0.01439 D2 -2.68815 0.00000 0.00000 -0.00043 -0.00044 -2.68859 D3 1.93638 0.00003 0.00000 -0.00296 -0.00296 1.93342 D4 3.13152 -0.00001 0.00000 -0.00820 -0.00820 3.12332 D5 0.45257 -0.00005 0.00000 -0.00344 -0.00344 0.44912 D6 -1.20608 -0.00001 0.00000 -0.00597 -0.00597 -1.21205 D7 0.01672 -0.00003 0.00000 0.00266 0.00266 0.01938 D8 -3.12418 0.00000 0.00000 0.00503 0.00503 -3.11915 D9 -0.00166 -0.00002 0.00000 0.00543 0.00544 0.00378 D10 -2.62776 -0.00006 0.00000 -0.00835 -0.00836 -2.63611 D11 2.64420 0.00002 0.00000 0.00031 0.00031 2.64452 D12 0.01810 -0.00002 0.00000 -0.01347 -0.01348 0.00462 D13 -1.85072 -0.00005 0.00000 0.00368 0.00368 -1.84704 D14 1.80636 -0.00009 0.00000 -0.01011 -0.01011 1.79625 D15 -0.87430 -0.00006 0.00000 -0.00095 -0.00095 -0.87525 D16 -2.98244 0.00003 0.00000 -0.00165 -0.00165 -2.98410 D17 1.18468 -0.00001 0.00000 -0.00137 -0.00137 1.18331 D18 1.06758 -0.00003 0.00000 -0.00071 -0.00071 1.06688 D19 -1.04056 0.00006 0.00000 -0.00141 -0.00141 -1.04197 D20 3.12656 0.00002 0.00000 -0.00113 -0.00113 3.12543 D21 -2.98388 -0.00006 0.00000 -0.00048 -0.00047 -2.98435 D22 1.19117 0.00003 0.00000 -0.00118 -0.00118 1.18999 D23 -0.92490 -0.00001 0.00000 -0.00090 -0.00090 -0.92580 D24 0.01201 0.00000 0.00000 -0.00401 -0.00401 0.00800 D25 -3.12565 -0.00003 0.00000 -0.00461 -0.00461 -3.13026 D26 2.67255 0.00004 0.00000 0.00901 0.00902 2.68156 D27 -0.46511 0.00001 0.00000 0.00841 0.00841 -0.45670 D28 -0.01776 0.00002 0.00000 0.00074 0.00074 -0.01701 D29 3.12073 0.00005 0.00000 0.00122 0.00122 3.12195 D30 -1.15092 -0.00010 0.00000 -0.00794 -0.00794 -1.15886 D31 0.56733 -0.00001 0.00000 -0.00151 -0.00151 0.56582 D32 -2.94992 -0.00010 0.00000 -0.01303 -0.01302 -2.96294 D33 1.01274 -0.00008 0.00000 -0.00868 -0.00869 1.00405 D34 2.73099 0.00001 0.00000 -0.00226 -0.00226 2.72873 D35 -0.78626 -0.00008 0.00000 -0.01378 -0.01377 -0.80004 D36 3.02567 -0.00007 0.00000 -0.00891 -0.00891 3.01676 D37 -1.53926 0.00002 0.00000 -0.00249 -0.00249 -1.54175 D38 1.22667 -0.00007 0.00000 -0.01400 -0.01400 1.21267 D39 0.00898 -0.00007 0.00000 0.00017 0.00017 0.00915 D40 -2.07860 -0.00006 0.00000 0.00062 0.00062 -2.07798 D41 2.17557 -0.00006 0.00000 -0.00008 -0.00008 2.17549 D42 -2.15633 -0.00005 0.00000 0.00064 0.00064 -2.15569 D43 2.03928 -0.00004 0.00000 0.00109 0.00109 2.04037 D44 0.01026 -0.00004 0.00000 0.00039 0.00039 0.01065 D45 2.09758 -0.00003 0.00000 0.00138 0.00138 2.09896 D46 0.01000 -0.00002 0.00000 0.00183 0.00183 0.01183 D47 -2.01902 -0.00002 0.00000 0.00113 0.00113 -2.01789 D48 1.19305 0.00003 0.00000 0.00498 0.00498 1.19803 D49 -1.77636 -0.00010 0.00000 0.00383 0.00384 -1.77252 D50 -0.59675 0.00008 0.00000 -0.00067 -0.00067 -0.59742 D51 2.71702 -0.00006 0.00000 -0.00181 -0.00181 2.71521 D52 2.93808 0.00016 0.00000 0.01148 0.01148 2.94956 D53 -0.03133 0.00003 0.00000 0.01034 0.01034 -0.02100 D54 -0.00245 -0.00003 0.00000 0.00416 0.00415 0.00170 D55 -2.97216 -0.00011 0.00000 0.00200 0.00200 -2.97015 D56 2.96758 0.00011 0.00000 0.00534 0.00534 2.97292 D57 -0.00212 0.00002 0.00000 0.00319 0.00319 0.00106 D58 0.60425 -0.00005 0.00000 -0.00456 -0.00456 0.59969 D59 -2.95774 0.00002 0.00000 0.00970 0.00970 -2.94803 D60 -2.70980 0.00003 0.00000 -0.00253 -0.00253 -2.71234 D61 0.01139 0.00011 0.00000 0.01172 0.01173 0.02312 D62 -0.58181 0.00002 0.00000 0.00208 0.00208 -0.57973 D63 1.52431 0.00002 0.00000 0.00175 0.00176 1.52607 D64 -2.74564 -0.00001 0.00000 0.00186 0.00186 -2.74378 D65 2.96131 -0.00003 0.00000 -0.01151 -0.01151 2.94980 D66 -1.21575 -0.00003 0.00000 -0.01183 -0.01183 -1.22758 D67 0.79748 -0.00006 0.00000 -0.01173 -0.01173 0.78575 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.018995 0.001800 NO RMS Displacement 0.005540 0.001200 NO Predicted change in Energy=-1.777493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444389 1.109308 -0.243556 2 6 0 0.303051 0.693014 -1.103046 3 6 0 0.272855 -0.716690 -1.093587 4 6 0 1.392169 -1.169632 -0.224096 5 8 0 2.067904 -0.040543 0.281791 6 1 0 -0.042770 1.337521 -1.914711 7 1 0 -0.096689 -1.356728 -1.898161 8 8 0 1.827598 -2.255833 0.122852 9 8 0 1.930714 2.180331 0.082230 10 6 0 -0.952331 0.785114 1.434730 11 6 0 -1.343199 1.385593 0.128505 12 6 0 -2.293518 0.749356 -0.669260 13 6 0 -2.328141 -0.646900 -0.665476 14 6 0 -1.411746 -1.324576 0.137456 15 6 0 -0.997527 -0.736222 1.441798 16 1 0 -1.157835 2.467096 0.022554 17 1 0 0.070694 1.141012 1.735300 18 1 0 -1.664480 1.179784 2.212700 19 1 0 -2.946669 -1.189774 -1.394624 20 1 0 -1.278406 -2.414120 0.037289 21 1 0 -1.740951 -1.080174 2.214748 22 1 0 -0.000861 -1.149627 1.756628 23 1 0 -2.885260 1.318285 -1.400788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488180 0.000000 3 C 2.330089 1.410059 0.000000 4 C 2.279622 2.329846 1.487964 0.000000 5 O 1.409581 2.360209 2.360306 1.409746 0.000000 6 H 2.248663 1.092603 2.234646 3.347095 3.343445 7 H 3.345740 2.234601 1.092497 2.248154 3.342155 8 O 3.406653 3.538753 2.503181 1.220575 2.233947 9 O 1.220548 2.503254 3.538894 3.406775 2.234038 10 C 2.943809 2.832803 3.185731 3.474107 3.336585 11 C 2.825847 2.169452 2.919714 3.759753 3.700403 12 C 3.779251 2.633156 2.985902 4.179112 4.533259 13 C 4.182616 2.984964 2.636917 3.782695 4.537643 14 C 3.771800 2.924046 2.173218 2.831373 3.711811 15 C 3.494188 3.195380 2.835918 2.945114 3.350590 16 H 2.947198 2.559010 3.664579 4.448500 4.094002 17 H 2.409131 2.882864 3.390358 3.305239 2.738176 18 H 3.962730 3.886167 4.275677 4.560793 4.375877 19 H 5.088431 3.767039 3.267991 4.494002 5.410826 20 H 4.461730 3.668195 2.562530 2.957878 4.109920 21 H 4.580773 4.281343 3.890067 3.971449 4.395968 22 H 3.345486 3.415469 2.895874 2.421612 2.772184 23 H 4.486505 3.262658 3.769507 5.086329 5.404750 6 7 8 9 10 6 H 0.000000 7 H 2.694839 0.000000 8 O 4.534549 2.931854 0.000000 9 O 2.931337 4.532449 4.437548 0.000000 10 C 3.514428 4.053118 4.323932 3.476756 0.000000 11 C 2.422427 3.630631 4.828455 3.369311 1.489824 12 C 2.638740 3.282049 5.161609 4.522893 2.495363 13 C 3.274360 2.646270 4.525517 5.166251 2.890395 14 C 3.629359 2.423664 3.370579 4.843497 2.518883 15 C 4.059325 3.514522 3.468453 4.350782 1.522023 16 H 2.504457 4.408719 5.588286 3.102408 2.205796 17 H 3.657057 4.412342 4.150332 2.696757 1.124094 18 H 4.437380 5.078487 5.325931 4.297141 1.126125 19 H 3.884628 2.898932 5.121801 6.109629 3.985324 20 H 4.405895 2.502099 3.111212 5.604413 3.506318 21 H 5.077548 4.438029 4.300320 5.353471 2.170173 22 H 4.434681 3.661906 2.690015 4.198001 2.179940 23 H 2.888639 3.896050 6.107932 5.112345 3.472844 11 12 13 14 15 11 C 0.000000 12 C 1.394393 0.000000 13 C 2.394065 1.396691 0.000000 14 C 2.711051 2.393640 1.394176 0.000000 15 C 2.519192 2.888443 2.493816 1.489646 0.000000 16 H 1.102376 2.172329 3.397054 3.801901 3.507306 17 H 2.154230 3.394820 3.835984 3.290875 2.179735 18 H 2.118832 2.981049 3.472912 3.262258 2.170298 19 H 3.394636 2.170941 1.099520 2.172885 3.471333 20 H 3.801360 3.396653 2.172301 1.102234 2.206101 21 H 3.254324 3.459771 2.971231 2.117368 1.126248 22 H 3.298484 3.840227 3.396403 2.154744 1.123994 23 H 2.172837 1.099533 2.170949 3.394430 3.983068 16 17 18 19 20 16 H 0.000000 17 H 2.490238 0.000000 18 H 2.590483 1.800068 0.000000 19 H 4.310570 4.932896 4.502399 0.000000 20 H 4.882727 4.164406 4.218722 2.516446 0.000000 21 H 4.210566 2.906131 2.261252 3.807011 2.595128 22 H 4.174481 2.291856 2.898583 4.313905 2.487406 23 H 2.515883 4.313252 3.816646 2.508819 4.310557 21 22 23 21 H 0.000000 22 H 1.800725 0.000000 23 H 4.487109 4.937573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431800 -1.134765 -0.236295 2 6 0 -0.295636 -0.708494 -1.097750 3 6 0 -0.288885 0.701540 -1.102925 4 6 0 -1.417491 1.144808 -0.240487 5 8 0 -2.075493 0.009950 0.275764 6 1 0 0.062639 -1.355556 -1.901945 7 1 0 0.071753 1.339243 -1.913372 8 8 0 -1.871672 2.227161 0.094230 9 8 0 -1.900984 -2.210287 0.099644 10 6 0 0.955485 -0.753327 1.443403 11 6 0 1.359163 -1.360759 0.144309 12 6 0 2.300544 -0.717123 -0.658106 13 6 0 2.311958 0.679480 -0.668807 14 6 0 1.382656 1.350123 0.125148 15 6 0 0.975384 0.768542 1.434704 16 1 0 1.192028 -2.446238 0.049260 17 1 0 -0.062149 -1.123052 1.745581 18 1 0 1.672369 -1.127991 2.226896 19 1 0 2.922992 1.224964 -1.402311 20 1 0 1.231455 2.436198 0.013356 21 1 0 1.711280 1.132825 2.205541 22 1 0 -0.028706 1.168559 1.743175 23 1 0 2.903273 -1.283699 -1.382455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199218 0.8810004 0.6755559 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5723907732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001900 0.000166 0.004633 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504157955758E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051635 0.000034995 0.000018453 2 6 0.000177844 -0.000398700 -0.000232286 3 6 0.000055749 0.000350945 -0.000096583 4 6 0.000121040 -0.000103023 0.000071933 5 8 0.000049682 -0.000021947 -0.000063111 6 1 0.000117861 -0.000037734 -0.000046608 7 1 -0.000066611 -0.000005120 0.000021213 8 8 -0.000032411 0.000063804 -0.000004443 9 8 -0.000054563 -0.000035391 0.000022956 10 6 -0.000012822 0.000048541 -0.000018261 11 6 -0.000403397 0.000088144 0.000097099 12 6 0.000179566 0.000489795 0.000163487 13 6 0.000205881 -0.000417134 -0.000018161 14 6 -0.000235135 -0.000017727 0.000024854 15 6 -0.000026458 -0.000016390 0.000003109 16 1 -0.000040299 -0.000053738 -0.000006077 17 1 -0.000037403 0.000007966 0.000069286 18 1 -0.000055872 -0.000013059 -0.000052172 19 1 -0.000021428 -0.000006726 0.000041341 20 1 -0.000000307 0.000026616 -0.000016038 21 1 0.000050290 -0.000005874 0.000029468 22 1 0.000013052 0.000012011 -0.000065399 23 1 -0.000035896 0.000009746 0.000055943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489795 RMS 0.000134173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000463311 RMS 0.000068320 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07621 0.00341 0.00684 0.00908 0.01002 Eigenvalues --- 0.01260 0.01422 0.01458 0.02107 0.02221 Eigenvalues --- 0.02691 0.02778 0.03584 0.03760 0.03926 Eigenvalues --- 0.03981 0.04150 0.04207 0.04478 0.04794 Eigenvalues --- 0.05294 0.06524 0.07559 0.07842 0.07951 Eigenvalues --- 0.08262 0.08634 0.09600 0.10081 0.10821 Eigenvalues --- 0.11091 0.11222 0.13139 0.15143 0.17220 Eigenvalues --- 0.18408 0.20418 0.20650 0.28484 0.29883 Eigenvalues --- 0.31595 0.31675 0.32260 0.32535 0.33708 Eigenvalues --- 0.35183 0.35434 0.35666 0.36089 0.36760 Eigenvalues --- 0.37356 0.39493 0.40242 0.42092 0.42623 Eigenvalues --- 0.43361 0.45510 0.51132 0.54037 0.63758 Eigenvalues --- 0.73002 1.17409 1.18579 Eigenvectors required to have negative eigenvalues: R6 R9 D11 R4 D10 1 0.59461 0.55849 0.14900 -0.14638 -0.14330 R16 R20 D5 D2 D26 1 -0.12960 -0.12643 -0.12463 -0.12367 0.12123 RFO step: Lambda0=2.451734577D-06 Lambda=-8.25667470D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00402636 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81225 0.00004 0.00000 -0.00016 -0.00016 2.81209 R2 2.66372 0.00001 0.00000 0.00015 0.00015 2.66387 R3 2.30650 -0.00005 0.00000 -0.00001 -0.00001 2.30649 R4 2.66462 -0.00025 0.00000 0.00004 0.00004 2.66466 R5 2.06472 -0.00002 0.00000 -0.00010 -0.00010 2.06462 R6 4.09967 0.00046 0.00000 0.00299 0.00299 4.10266 R7 2.81185 0.00011 0.00000 0.00038 0.00038 2.81222 R8 2.06452 0.00001 0.00000 0.00015 0.00015 2.06467 R9 4.10679 0.00010 0.00000 -0.00557 -0.00557 4.10122 R10 2.66403 -0.00003 0.00000 -0.00021 -0.00021 2.66382 R11 2.30655 -0.00007 0.00000 -0.00006 -0.00006 2.30650 R12 2.81536 -0.00003 0.00000 -0.00015 -0.00015 2.81521 R13 2.87621 0.00004 0.00000 0.00008 0.00008 2.87628 R14 2.12423 -0.00001 0.00000 -0.00009 -0.00009 2.12414 R15 2.12807 -0.00001 0.00000 0.00006 0.00006 2.12813 R16 2.63502 -0.00028 0.00000 -0.00010 -0.00010 2.63493 R17 2.08319 -0.00006 0.00000 -0.00023 -0.00023 2.08296 R18 2.63936 0.00036 0.00000 -0.00011 -0.00011 2.63926 R19 2.07782 -0.00001 0.00000 -0.00004 -0.00004 2.07777 R20 2.63461 -0.00018 0.00000 0.00037 0.00037 2.63498 R21 2.07779 -0.00001 0.00000 -0.00005 -0.00005 2.07775 R22 2.81502 -0.00001 0.00000 0.00020 0.00020 2.81522 R23 2.08292 -0.00002 0.00000 0.00004 0.00004 2.08296 R24 2.12830 -0.00001 0.00000 -0.00012 -0.00012 2.12818 R25 2.12404 -0.00001 0.00000 0.00002 0.00002 2.12406 A1 1.90319 0.00001 0.00000 0.00007 0.00007 1.90326 A2 2.35351 -0.00001 0.00000 0.00010 0.00010 2.35361 A3 2.02648 0.00000 0.00000 -0.00017 -0.00017 2.02631 A4 1.86734 0.00002 0.00000 0.00003 0.00002 1.86736 A5 2.10224 -0.00002 0.00000 -0.00047 -0.00047 2.10177 A6 1.73636 0.00004 0.00000 0.00086 0.00086 1.73723 A7 2.19930 0.00000 0.00000 -0.00034 -0.00034 2.19896 A8 1.87455 -0.00007 0.00000 0.00012 0.00012 1.87466 A9 1.56402 0.00004 0.00000 0.00056 0.00056 1.56458 A10 1.86726 0.00003 0.00000 -0.00005 -0.00005 1.86720 A11 2.19939 -0.00001 0.00000 -0.00057 -0.00057 2.19882 A12 2.10187 -0.00002 0.00000 -0.00025 -0.00025 2.10162 A13 1.90336 -0.00002 0.00000 -0.00005 -0.00005 1.90331 A14 2.35371 0.00002 0.00000 -0.00013 -0.00013 2.35359 A15 2.02611 0.00001 0.00000 0.00017 0.00017 2.02628 A16 1.88343 -0.00004 0.00000 0.00004 0.00004 1.88347 A17 1.98139 0.00002 0.00000 -0.00011 -0.00012 1.98127 A18 1.92367 0.00002 0.00000 0.00035 0.00035 1.92402 A19 1.87395 -0.00003 0.00000 -0.00061 -0.00061 1.87334 A20 1.92011 -0.00003 0.00000 0.00010 0.00010 1.92021 A21 1.90532 0.00002 0.00000 -0.00009 -0.00009 1.90524 A22 1.85443 0.00000 0.00000 0.00037 0.00037 1.85480 A23 1.74159 0.00001 0.00000 -0.00003 -0.00004 1.74155 A24 1.61753 -0.00003 0.00000 0.00029 0.00029 1.61782 A25 1.70221 0.00005 0.00000 0.00020 0.00020 1.70241 A26 2.09038 -0.00001 0.00000 -0.00080 -0.00080 2.08957 A27 2.02147 0.00001 0.00000 0.00054 0.00054 2.02201 A28 2.10279 -0.00001 0.00000 0.00007 0.00007 2.10287 A29 2.06177 0.00000 0.00000 -0.00011 -0.00011 2.06166 A30 2.10753 -0.00001 0.00000 0.00013 0.00013 2.10765 A31 2.10102 0.00001 0.00000 0.00017 0.00017 2.10120 A32 2.06144 -0.00001 0.00000 0.00002 0.00002 2.06146 A33 2.10103 0.00002 0.00000 0.00024 0.00024 2.10127 A34 2.10794 0.00000 0.00000 -0.00014 -0.00014 2.10781 A35 2.08871 -0.00003 0.00000 0.00003 0.00002 2.08873 A36 2.10326 0.00001 0.00000 -0.00031 -0.00031 2.10295 A37 2.02233 0.00003 0.00000 -0.00020 -0.00020 2.02213 A38 1.98119 0.00002 0.00000 0.00002 0.00002 1.98122 A39 1.90503 0.00000 0.00000 0.00005 0.00006 1.90509 A40 1.92048 -0.00001 0.00000 -0.00013 -0.00013 1.92036 A41 1.87210 0.00001 0.00000 0.00063 0.00063 1.87272 A42 1.92469 -0.00002 0.00000 -0.00039 -0.00039 1.92430 A43 1.85538 0.00000 0.00000 -0.00017 -0.00017 1.85521 D1 -0.01439 0.00003 0.00000 0.00328 0.00328 -0.01111 D2 -2.68859 0.00005 0.00000 0.00484 0.00484 -2.68375 D3 1.93342 -0.00002 0.00000 0.00375 0.00375 1.93718 D4 3.12332 0.00003 0.00000 0.00386 0.00386 3.12718 D5 0.44912 0.00005 0.00000 0.00541 0.00541 0.45454 D6 -1.21205 -0.00002 0.00000 0.00433 0.00433 -1.20772 D7 0.01938 -0.00003 0.00000 -0.00222 -0.00222 0.01715 D8 -3.11915 -0.00003 0.00000 -0.00268 -0.00268 -3.12183 D9 0.00378 -0.00002 0.00000 -0.00293 -0.00293 0.00085 D10 -2.63611 -0.00002 0.00000 -0.00112 -0.00112 -2.63724 D11 2.64452 -0.00004 0.00000 -0.00463 -0.00463 2.63989 D12 0.00462 -0.00005 0.00000 -0.00283 -0.00283 0.00179 D13 -1.84704 -0.00004 0.00000 -0.00395 -0.00395 -1.85099 D14 1.79625 -0.00005 0.00000 -0.00215 -0.00215 1.79410 D15 -0.87525 -0.00002 0.00000 0.00240 0.00240 -0.87285 D16 -2.98410 0.00000 0.00000 0.00316 0.00316 -2.98093 D17 1.18331 0.00000 0.00000 0.00301 0.00301 1.18631 D18 1.06688 0.00000 0.00000 0.00281 0.00281 1.06969 D19 -1.04197 0.00001 0.00000 0.00357 0.00357 -1.03840 D20 3.12543 0.00002 0.00000 0.00342 0.00341 3.12885 D21 -2.98435 -0.00001 0.00000 0.00269 0.00269 -2.98166 D22 1.18999 0.00000 0.00000 0.00345 0.00345 1.19344 D23 -0.92580 0.00001 0.00000 0.00329 0.00329 -0.92250 D24 0.00800 0.00000 0.00000 0.00167 0.00167 0.00967 D25 -3.13026 -0.00001 0.00000 0.00140 0.00140 -3.12886 D26 2.68156 0.00000 0.00000 -0.00013 -0.00013 2.68143 D27 -0.45670 0.00000 0.00000 -0.00039 -0.00039 -0.45709 D28 -0.01701 0.00002 0.00000 0.00039 0.00039 -0.01662 D29 3.12195 0.00003 0.00000 0.00061 0.00061 3.12255 D30 -1.15886 0.00006 0.00000 0.00473 0.00473 -1.15412 D31 0.56582 0.00003 0.00000 0.00484 0.00484 0.57066 D32 -2.96294 0.00000 0.00000 0.00436 0.00436 -2.95858 D33 1.00405 0.00006 0.00000 0.00505 0.00505 1.00911 D34 2.72873 0.00002 0.00000 0.00517 0.00517 2.73389 D35 -0.80004 0.00000 0.00000 0.00469 0.00469 -0.79535 D36 3.01676 0.00005 0.00000 0.00533 0.00534 3.02210 D37 -1.54175 0.00002 0.00000 0.00545 0.00545 -1.53630 D38 1.21267 -0.00001 0.00000 0.00497 0.00497 1.21764 D39 0.00915 -0.00001 0.00000 -0.00523 -0.00523 0.00392 D40 -2.07798 -0.00002 0.00000 -0.00608 -0.00607 -2.08405 D41 2.17549 -0.00002 0.00000 -0.00583 -0.00583 2.16966 D42 -2.15569 -0.00002 0.00000 -0.00569 -0.00569 -2.16138 D43 2.04037 -0.00004 0.00000 -0.00653 -0.00653 2.03383 D44 0.01065 -0.00004 0.00000 -0.00629 -0.00629 0.00436 D45 2.09896 -0.00002 0.00000 -0.00614 -0.00614 2.09282 D46 0.01183 -0.00004 0.00000 -0.00699 -0.00699 0.00484 D47 -2.01789 -0.00004 0.00000 -0.00674 -0.00674 -2.02463 D48 1.19803 -0.00004 0.00000 -0.00154 -0.00154 1.19649 D49 -1.77252 -0.00005 0.00000 -0.00280 -0.00280 -1.77532 D50 -0.59742 -0.00003 0.00000 -0.00153 -0.00153 -0.59895 D51 2.71521 -0.00004 0.00000 -0.00279 -0.00279 2.71242 D52 2.94956 0.00000 0.00000 -0.00112 -0.00112 2.94844 D53 -0.02100 -0.00001 0.00000 -0.00238 -0.00238 -0.02337 D54 0.00170 0.00002 0.00000 -0.00106 -0.00106 0.00064 D55 -2.97015 -0.00001 0.00000 -0.00186 -0.00186 -2.97201 D56 2.97292 0.00003 0.00000 0.00019 0.00019 2.97311 D57 0.00106 -0.00001 0.00000 -0.00061 -0.00061 0.00046 D58 0.59969 -0.00002 0.00000 0.00030 0.00030 0.60000 D59 -2.94803 0.00000 0.00000 -0.00113 -0.00113 -2.94917 D60 -2.71234 0.00002 0.00000 0.00114 0.00114 -2.71120 D61 0.02312 0.00003 0.00000 -0.00030 -0.00030 0.02282 D62 -0.57973 0.00001 0.00000 0.00312 0.00312 -0.57661 D63 1.52607 0.00002 0.00000 0.00363 0.00363 1.52971 D64 -2.74378 0.00002 0.00000 0.00357 0.00357 -2.74020 D65 2.94980 0.00000 0.00000 0.00451 0.00451 2.95432 D66 -1.22758 0.00001 0.00000 0.00503 0.00503 -1.22255 D67 0.78575 0.00001 0.00000 0.00497 0.00497 0.79072 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.014992 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-2.902398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445123 1.105862 -0.240832 2 6 0 0.304126 0.692372 -1.101978 3 6 0 0.271631 -0.717311 -1.094129 4 6 0 1.391961 -1.173104 -0.227095 5 8 0 2.068979 -0.045707 0.280539 6 1 0 -0.038464 1.337979 -1.914070 7 1 0 -0.099142 -1.355372 -1.899815 8 8 0 1.826906 -2.260450 0.116756 9 8 0 1.930859 2.175792 0.089376 10 6 0 -0.955527 0.787940 1.434960 11 6 0 -1.344747 1.387010 0.127687 12 6 0 -2.294346 0.749292 -0.669664 13 6 0 -2.327411 -0.646943 -0.664859 14 6 0 -1.409319 -1.323150 0.137716 15 6 0 -0.994649 -0.733608 1.441497 16 1 0 -1.159713 2.468310 0.020374 17 1 0 0.064908 1.147951 1.739233 18 1 0 -1.672414 1.179480 2.210199 19 1 0 -2.946569 -1.191221 -1.392386 20 1 0 -1.275886 -2.412803 0.038655 21 1 0 -1.734346 -1.080885 2.216442 22 1 0 0.004566 -1.143044 1.753450 23 1 0 -2.887532 1.317202 -1.400781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488093 0.000000 3 C 2.330056 1.410079 0.000000 4 C 2.279628 2.329980 1.488165 0.000000 5 O 1.409658 2.360259 2.360344 1.409635 0.000000 6 H 2.248252 1.092552 2.234430 3.346272 3.342486 7 H 3.345841 2.234373 1.092577 2.248244 3.342142 8 O 3.406712 3.538832 2.503278 1.220546 2.233945 9 O 1.220544 2.503222 3.538894 3.406710 2.233983 10 C 2.944907 2.834062 3.188728 3.481210 3.342947 11 C 2.828114 2.171032 2.921246 3.764257 3.705344 12 C 3.780830 2.634804 2.985856 4.180949 4.535804 13 C 4.181404 2.984933 2.635194 3.781827 4.536906 14 C 3.767126 2.921483 2.170270 2.828917 3.708209 15 C 3.488033 3.192099 2.834278 2.945041 3.347664 16 H 2.951214 2.560557 3.665930 4.453333 4.100295 17 H 2.414006 2.887431 3.398511 3.318857 2.751165 18 H 3.966360 3.887737 4.277348 4.567871 4.384369 19 H 5.088185 3.768192 3.266551 4.492335 5.409862 20 H 4.456793 3.666004 2.559824 2.953791 4.104848 21 H 4.574832 4.279219 3.887931 3.969027 4.391423 22 H 3.333158 3.407632 2.891588 2.418332 2.763226 23 H 4.490217 3.265942 3.770091 5.088538 5.408453 6 7 8 9 10 6 H 0.000000 7 H 2.694071 0.000000 8 O 4.533492 2.931789 0.000000 9 O 2.931546 4.532869 4.437545 0.000000 10 C 3.515615 4.055601 4.332699 3.473896 0.000000 11 C 2.424366 3.630834 4.833578 3.369457 1.489745 12 C 2.642745 3.280519 5.163500 4.523649 2.494669 13 C 3.277151 2.644272 4.524675 5.164259 2.889670 14 C 3.629142 2.422630 3.369291 4.837532 2.519021 15 C 4.057782 3.514668 3.470931 4.341824 1.522064 16 H 2.505378 4.408228 5.593778 3.105151 2.205989 17 H 3.659702 4.419978 4.165845 2.694487 1.124045 18 H 4.438976 5.078668 5.334872 4.298151 1.126155 19 H 3.889226 2.896942 5.119260 6.109149 3.984371 20 H 4.405986 2.502109 3.107512 5.598302 3.506715 21 H 5.078193 4.437658 4.299137 5.344538 2.170202 22 H 4.428096 3.660900 2.692265 4.182633 2.179888 23 H 2.895010 3.894458 6.109701 5.116116 3.471914 11 12 13 14 15 11 C 0.000000 12 C 1.394342 0.000000 13 C 2.393893 1.396635 0.000000 14 C 2.710948 2.393774 1.394373 0.000000 15 C 2.519064 2.888807 2.494093 1.489750 0.000000 16 H 1.102253 2.172226 3.396743 3.801478 3.507009 17 H 2.154381 3.395261 3.837251 3.293105 2.179810 18 H 2.118323 2.977495 3.468544 3.259994 2.170293 19 H 3.394662 2.171016 1.099496 2.172960 3.471353 20 H 3.801479 3.396737 2.172302 1.102253 2.206073 21 H 3.256561 3.463056 2.973538 2.117885 1.126185 22 H 3.296199 3.838935 3.395947 2.154555 1.124004 23 H 2.172849 1.099510 2.170986 3.394635 3.983387 16 17 18 19 20 16 H 0.000000 17 H 2.489482 0.000000 18 H 2.592157 1.800303 0.000000 19 H 4.310558 4.934345 4.496923 0.000000 20 H 4.882529 4.167572 4.216317 2.516212 0.000000 21 H 4.213039 2.903920 2.261221 3.808582 2.593636 22 H 4.171447 2.291833 2.900861 4.313677 2.488447 23 H 2.515967 4.313379 3.812435 2.509131 4.310721 21 22 23 21 H 0.000000 22 H 1.800567 0.000000 23 H 4.490541 4.936215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426899 -1.138517 -0.237902 2 6 0 -0.293224 -0.706069 -1.099407 3 6 0 -0.291149 0.704008 -1.100649 4 6 0 -1.422917 1.141107 -0.238860 5 8 0 -2.076565 0.002663 0.274717 6 1 0 0.064961 -1.349359 -1.906595 7 1 0 0.067520 1.344710 -1.909711 8 8 0 -1.881948 2.221011 0.097042 9 8 0 -1.890164 -2.216526 0.098266 10 6 0 0.962712 -0.758072 1.440639 11 6 0 1.367583 -1.357025 0.138074 12 6 0 2.304931 -0.704124 -0.661481 13 6 0 2.307873 0.692502 -0.665678 14 6 0 1.373681 1.353906 0.130631 15 6 0 0.969004 0.763976 1.437372 16 1 0 1.206138 -2.442734 0.037412 17 1 0 -0.050379 -1.138045 1.745181 18 1 0 1.686197 -1.129046 2.219852 19 1 0 2.916722 1.245308 -1.395472 20 1 0 1.216999 2.439764 0.024225 21 1 0 1.699364 1.132122 2.211539 22 1 0 -0.039480 1.153761 1.744639 23 1 0 2.911803 -1.263807 -1.387694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200136 0.8809286 0.6754895 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5664215640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001545 -0.000039 -0.002145 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504193518198E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053538 0.000020727 0.000013998 2 6 0.000010175 -0.000077638 -0.000029740 3 6 0.000017076 0.000070611 -0.000056088 4 6 0.000037155 -0.000033394 0.000037523 5 8 0.000016548 -0.000000981 -0.000020518 6 1 -0.000001180 0.000001737 0.000000549 7 1 0.000003880 -0.000001920 -0.000009532 8 8 -0.000013091 0.000015966 -0.000001742 9 8 -0.000020372 -0.000013793 0.000011844 10 6 0.000008062 0.000014058 -0.000000385 11 6 -0.000055047 0.000013595 -0.000010299 12 6 0.000044060 0.000237316 0.000009316 13 6 0.000039898 -0.000218629 -0.000002727 14 6 -0.000088464 -0.000028225 0.000035329 15 6 -0.000001019 -0.000005329 0.000001833 16 1 -0.000013041 0.000000068 0.000000463 17 1 -0.000009851 0.000007172 0.000019622 18 1 -0.000019761 -0.000007088 -0.000019148 19 1 -0.000012757 -0.000003781 0.000014609 20 1 -0.000007910 0.000006239 -0.000000754 21 1 0.000016670 -0.000005694 0.000010387 22 1 0.000006922 0.000004412 -0.000020163 23 1 -0.000011490 0.000004571 0.000015624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237316 RMS 0.000046523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000209171 RMS 0.000022541 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07435 0.00212 0.00697 0.00884 0.01013 Eigenvalues --- 0.01258 0.01413 0.01456 0.02085 0.02212 Eigenvalues --- 0.02689 0.02778 0.03585 0.03760 0.03921 Eigenvalues --- 0.03977 0.04138 0.04205 0.04480 0.04782 Eigenvalues --- 0.05297 0.06466 0.07559 0.07841 0.07942 Eigenvalues --- 0.08261 0.08634 0.09594 0.10079 0.10822 Eigenvalues --- 0.11090 0.11222 0.13137 0.15145 0.17221 Eigenvalues --- 0.18408 0.20417 0.20656 0.28482 0.29882 Eigenvalues --- 0.31595 0.31675 0.32261 0.32536 0.33708 Eigenvalues --- 0.35183 0.35435 0.35666 0.36088 0.36760 Eigenvalues --- 0.37355 0.39493 0.40246 0.42090 0.42621 Eigenvalues --- 0.43364 0.45511 0.51144 0.54034 0.63748 Eigenvalues --- 0.72935 1.17409 1.18579 Eigenvectors required to have negative eigenvalues: R6 R9 D10 R4 D11 1 0.59090 0.56456 -0.15047 -0.14565 0.14146 R16 D26 R20 D60 D27 1 -0.12846 0.12646 -0.12598 -0.12224 0.11981 RFO step: Lambda0=1.513175721D-07 Lambda=-1.24228866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240713 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81209 0.00004 0.00000 0.00019 0.00019 2.81228 R2 2.66387 0.00000 0.00000 -0.00006 -0.00006 2.66381 R3 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R4 2.66466 -0.00003 0.00000 0.00008 0.00008 2.66474 R5 2.06462 0.00000 0.00000 0.00006 0.00006 2.06469 R6 4.10266 0.00006 0.00000 -0.00149 -0.00149 4.10116 R7 2.81222 0.00004 0.00000 0.00003 0.00003 2.81226 R8 2.06467 0.00001 0.00000 0.00000 0.00000 2.06467 R9 4.10122 0.00007 0.00000 0.00065 0.00065 4.10187 R10 2.66382 0.00000 0.00000 0.00001 0.00001 2.66383 R11 2.30650 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R12 2.81521 0.00000 0.00000 0.00005 0.00005 2.81526 R13 2.87628 0.00002 0.00000 0.00002 0.00002 2.87631 R14 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12408 R15 2.12813 0.00000 0.00000 0.00003 0.00003 2.12815 R16 2.63493 -0.00005 0.00000 0.00008 0.00008 2.63500 R17 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R18 2.63926 0.00021 0.00000 0.00023 0.00023 2.63949 R19 2.07777 0.00000 0.00000 -0.00004 -0.00004 2.07773 R20 2.63498 -0.00003 0.00000 -0.00002 -0.00002 2.63497 R21 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07773 R22 2.81522 0.00001 0.00000 0.00001 0.00001 2.81523 R23 2.08296 -0.00001 0.00000 0.00000 0.00000 2.08295 R24 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R25 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 A1 1.90326 0.00000 0.00000 0.00003 0.00003 1.90329 A2 2.35361 0.00000 0.00000 -0.00004 -0.00004 2.35357 A3 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A4 1.86736 0.00000 0.00000 -0.00010 -0.00010 1.86726 A5 2.10177 0.00000 0.00000 -0.00021 -0.00021 2.10156 A6 1.73723 0.00001 0.00000 0.00082 0.00082 1.73805 A7 2.19896 0.00000 0.00000 -0.00022 -0.00022 2.19874 A8 1.87466 0.00000 0.00000 0.00063 0.00063 1.87529 A9 1.56458 -0.00001 0.00000 -0.00032 -0.00032 1.56426 A10 1.86720 0.00001 0.00000 0.00006 0.00006 1.86726 A11 2.19882 0.00000 0.00000 -0.00004 -0.00004 2.19879 A12 2.10162 0.00000 0.00000 -0.00009 -0.00009 2.10153 A13 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A14 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A15 2.02628 0.00001 0.00000 0.00002 0.00002 2.02630 A16 1.88347 0.00000 0.00000 0.00004 0.00004 1.88351 A17 1.98127 0.00002 0.00000 -0.00002 -0.00002 1.98125 A18 1.92402 0.00000 0.00000 0.00014 0.00014 1.92416 A19 1.87334 -0.00001 0.00000 -0.00038 -0.00038 1.87296 A20 1.92021 -0.00001 0.00000 0.00014 0.00014 1.92035 A21 1.90524 0.00000 0.00000 -0.00015 -0.00014 1.90509 A22 1.85480 0.00000 0.00000 0.00026 0.00026 1.85506 A23 1.74155 -0.00002 0.00000 0.00042 0.00042 1.74197 A24 1.61782 0.00001 0.00000 0.00069 0.00069 1.61851 A25 1.70241 0.00001 0.00000 0.00018 0.00018 1.70259 A26 2.08957 0.00000 0.00000 -0.00055 -0.00055 2.08903 A27 2.02201 0.00000 0.00000 0.00005 0.00005 2.02206 A28 2.10287 0.00000 0.00000 -0.00001 -0.00001 2.10285 A29 2.06166 -0.00001 0.00000 -0.00016 -0.00016 2.06150 A30 2.10765 0.00000 0.00000 0.00015 0.00015 2.10780 A31 2.10120 0.00001 0.00000 0.00009 0.00009 2.10129 A32 2.06146 -0.00001 0.00000 0.00009 0.00009 2.06155 A33 2.10127 0.00001 0.00000 0.00000 0.00000 2.10126 A34 2.10781 0.00000 0.00000 -0.00004 -0.00004 2.10777 A35 2.08873 -0.00001 0.00000 0.00042 0.00042 2.08915 A36 2.10295 0.00000 0.00000 -0.00016 -0.00016 2.10279 A37 2.02213 0.00001 0.00000 -0.00007 -0.00007 2.02206 A38 1.98122 0.00002 0.00000 0.00005 0.00005 1.98126 A39 1.90509 0.00000 0.00000 0.00006 0.00007 1.90515 A40 1.92036 0.00000 0.00000 -0.00005 -0.00005 1.92030 A41 1.87272 -0.00001 0.00000 0.00029 0.00029 1.87301 A42 1.92430 -0.00001 0.00000 -0.00014 -0.00014 1.92416 A43 1.85521 0.00000 0.00000 -0.00021 -0.00021 1.85499 D1 -0.01111 0.00000 0.00000 0.00113 0.00113 -0.00998 D2 -2.68375 0.00000 0.00000 0.00218 0.00218 -2.68157 D3 1.93718 0.00001 0.00000 0.00211 0.00211 1.93928 D4 3.12718 0.00001 0.00000 0.00160 0.00160 3.12878 D5 0.45454 0.00001 0.00000 0.00265 0.00265 0.45719 D6 -1.20772 0.00001 0.00000 0.00258 0.00258 -1.20514 D7 0.01715 -0.00001 0.00000 -0.00099 -0.00099 0.01616 D8 -3.12183 -0.00001 0.00000 -0.00136 -0.00136 -3.12319 D9 0.00085 0.00000 0.00000 -0.00080 -0.00080 0.00006 D10 -2.63724 0.00000 0.00000 -0.00063 -0.00063 -2.63787 D11 2.63989 0.00000 0.00000 -0.00192 -0.00192 2.63797 D12 0.00179 0.00000 0.00000 -0.00175 -0.00175 0.00004 D13 -1.85099 -0.00001 0.00000 -0.00194 -0.00194 -1.85293 D14 1.79410 -0.00001 0.00000 -0.00177 -0.00177 1.79233 D15 -0.87285 0.00000 0.00000 0.00146 0.00146 -0.87139 D16 -2.98093 0.00000 0.00000 0.00180 0.00180 -2.97914 D17 1.18631 0.00000 0.00000 0.00166 0.00166 1.18797 D18 1.06969 0.00000 0.00000 0.00187 0.00187 1.07155 D19 -1.03840 0.00001 0.00000 0.00221 0.00221 -1.03619 D20 3.12885 0.00001 0.00000 0.00207 0.00207 3.13092 D21 -2.98166 0.00000 0.00000 0.00165 0.00165 -2.98001 D22 1.19344 0.00000 0.00000 0.00199 0.00199 1.19543 D23 -0.92250 0.00000 0.00000 0.00185 0.00185 -0.92065 D24 0.00967 -0.00001 0.00000 0.00022 0.00022 0.00989 D25 -3.12886 0.00000 0.00000 0.00012 0.00012 -3.12874 D26 2.68143 -0.00001 0.00000 0.00008 0.00008 2.68151 D27 -0.45709 0.00000 0.00000 -0.00002 -0.00002 -0.45711 D28 -0.01662 0.00001 0.00000 0.00049 0.00049 -0.01613 D29 3.12255 0.00001 0.00000 0.00057 0.00057 3.12312 D30 -1.15412 0.00001 0.00000 0.00261 0.00261 -1.15151 D31 0.57066 0.00001 0.00000 0.00353 0.00353 0.57420 D32 -2.95858 0.00000 0.00000 0.00216 0.00216 -2.95642 D33 1.00911 0.00001 0.00000 0.00289 0.00289 1.01200 D34 2.73389 0.00001 0.00000 0.00382 0.00382 2.73771 D35 -0.79535 0.00000 0.00000 0.00245 0.00245 -0.79290 D36 3.02210 0.00001 0.00000 0.00306 0.00306 3.02516 D37 -1.53630 0.00001 0.00000 0.00399 0.00399 -1.53231 D38 1.21764 0.00000 0.00000 0.00262 0.00262 1.22026 D39 0.00392 -0.00001 0.00000 -0.00444 -0.00444 -0.00052 D40 -2.08405 -0.00001 0.00000 -0.00488 -0.00488 -2.08893 D41 2.16966 -0.00001 0.00000 -0.00463 -0.00463 2.16503 D42 -2.16138 -0.00001 0.00000 -0.00473 -0.00473 -2.16610 D43 2.03383 -0.00001 0.00000 -0.00516 -0.00516 2.02867 D44 0.00436 -0.00001 0.00000 -0.00491 -0.00491 -0.00056 D45 2.09282 -0.00001 0.00000 -0.00504 -0.00504 2.08778 D46 0.00484 -0.00001 0.00000 -0.00548 -0.00548 -0.00063 D47 -2.02463 -0.00001 0.00000 -0.00523 -0.00523 -2.02986 D48 1.19649 -0.00001 0.00000 0.00003 0.00003 1.19653 D49 -1.77532 -0.00002 0.00000 -0.00056 -0.00056 -1.77589 D50 -0.59895 0.00001 0.00000 -0.00077 -0.00077 -0.59972 D51 2.71242 -0.00001 0.00000 -0.00137 -0.00136 2.71106 D52 2.94844 0.00001 0.00000 0.00066 0.00066 2.94910 D53 -0.02337 0.00000 0.00000 0.00006 0.00006 -0.02331 D54 0.00064 0.00000 0.00000 -0.00069 -0.00069 -0.00005 D55 -2.97201 -0.00002 0.00000 -0.00103 -0.00103 -2.97305 D56 2.97311 0.00001 0.00000 -0.00009 -0.00009 2.97302 D57 0.00046 0.00000 0.00000 -0.00043 -0.00043 0.00002 D58 0.60000 -0.00001 0.00000 -0.00046 -0.00046 0.59953 D59 -2.94917 0.00000 0.00000 0.00005 0.00005 -2.94912 D60 -2.71120 0.00001 0.00000 -0.00012 -0.00012 -2.71132 D61 0.02282 0.00001 0.00000 0.00040 0.00040 0.02322 D62 -0.57661 0.00001 0.00000 0.00322 0.00322 -0.57340 D63 1.52971 0.00001 0.00000 0.00352 0.00352 1.53323 D64 -2.74020 0.00001 0.00000 0.00336 0.00336 -2.73685 D65 2.95432 0.00000 0.00000 0.00275 0.00275 2.95707 D66 -1.22255 0.00001 0.00000 0.00306 0.00306 -1.21949 D67 0.79072 0.00000 0.00000 0.00290 0.00290 0.79362 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008939 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-5.454820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445551 1.104169 -0.238851 2 6 0 0.304486 0.692431 -1.100921 3 6 0 0.271297 -0.717286 -1.094844 4 6 0 1.391840 -1.174816 -0.228971 5 8 0 2.069537 -0.048428 0.280008 6 1 0 -0.036724 1.339021 -1.912856 7 1 0 -0.100079 -1.354111 -1.901227 8 8 0 1.826430 -2.262839 0.113150 9 8 0 1.930920 2.173450 0.093961 10 6 0 -0.957151 0.789343 1.434772 11 6 0 -1.344839 1.387405 0.126554 12 6 0 -2.294434 0.749091 -0.670398 13 6 0 -2.327544 -0.647260 -0.664194 14 6 0 -1.409099 -1.322811 0.138516 15 6 0 -0.992851 -0.732301 1.441361 16 1 0 -1.160075 2.468700 0.018715 17 1 0 0.061628 1.151832 1.741529 18 1 0 -1.677144 1.179191 2.208003 19 1 0 -2.947355 -1.192223 -1.390643 20 1 0 -1.275920 -2.412564 0.040237 21 1 0 -1.729673 -1.081319 2.218235 22 1 0 0.008067 -1.139456 1.750897 23 1 0 -2.887877 1.316372 -1.401759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 C 2.330085 1.410121 0.000000 4 C 2.279640 2.330074 1.488182 0.000000 5 O 1.409629 2.360348 2.360351 1.409640 0.000000 6 H 2.248242 1.092585 2.234372 3.345989 3.342156 7 H 3.345984 2.234390 1.092575 2.248201 3.342129 8 O 3.406716 3.538913 2.503282 1.220536 2.233956 9 O 1.220536 2.503287 3.538921 3.406725 2.233958 10 C 2.945014 2.833877 3.190293 3.484784 3.346070 11 C 2.828430 2.170243 2.921203 3.765738 3.707172 12 C 3.781508 2.634947 2.985530 4.181493 4.536910 13 C 4.181467 2.985479 2.635211 3.781739 4.537008 14 C 3.765856 2.921263 2.170614 2.828817 3.707423 15 C 3.484471 3.190007 2.833837 2.944924 3.345840 16 H 2.952554 2.560011 3.665971 4.455202 4.102999 17 H 2.416489 2.889559 3.403318 3.326503 2.758327 18 H 3.967865 3.887515 4.278065 4.571526 4.388831 19 H 5.088975 3.769659 3.266922 4.492037 5.410041 20 H 4.455525 3.666186 2.560519 2.953207 4.103500 21 H 4.571179 4.277942 3.887530 3.967543 4.388347 22 H 3.325554 3.402431 2.888902 2.415772 2.757448 23 H 4.491768 3.266648 3.769660 5.088951 5.409896 6 7 8 9 10 6 H 0.000000 7 H 2.693901 0.000000 8 O 4.533149 2.931713 0.000000 9 O 2.931759 4.533146 4.437560 0.000000 10 C 3.515103 4.056829 4.337145 3.471956 0.000000 11 C 2.423365 3.630046 4.835432 3.368905 1.489770 12 C 2.643666 3.279267 5.164028 4.524009 2.494330 13 C 3.279074 2.644143 4.524363 5.163886 2.889198 14 C 3.629999 2.423854 3.369413 4.835447 2.519074 15 C 4.056517 3.515194 3.472037 4.336739 1.522077 16 H 2.503809 4.407227 5.596034 3.105975 2.206045 17 H 3.660498 4.424429 4.174460 2.693034 1.124015 18 H 4.438244 5.078437 5.339570 4.298354 1.126169 19 H 3.892515 2.897221 5.118265 6.109776 3.983777 20 H 4.407331 2.504438 3.106817 5.596269 3.506929 21 H 5.078389 4.438464 4.298051 5.339101 2.170249 22 H 4.423567 3.660025 2.692702 4.173505 2.179874 23 H 2.896688 3.892655 6.109860 5.117867 3.471508 11 12 13 14 15 11 C 0.000000 12 C 1.394384 0.000000 13 C 2.393920 1.396757 0.000000 14 C 2.711005 2.393938 1.394365 0.000000 15 C 2.519081 2.889319 2.494394 1.489755 0.000000 16 H 1.102255 2.172257 3.396845 3.801569 3.506892 17 H 2.154481 3.395677 3.838278 3.294928 2.179904 18 H 2.118068 2.975101 3.465323 3.258012 2.170207 19 H 3.394764 2.171119 1.099490 2.172927 3.471579 20 H 3.801574 3.396827 2.172195 1.102250 2.206028 21 H 3.258501 3.466057 2.975610 2.118093 1.126168 22 H 3.294522 3.838071 3.395585 2.154472 1.124022 23 H 2.172959 1.099487 2.171135 3.394778 3.983907 16 17 18 19 20 16 H 0.000000 17 H 2.488933 0.000000 18 H 2.592909 1.800465 0.000000 19 H 4.310802 4.935491 4.493027 0.000000 20 H 4.882686 4.169934 4.214367 2.516017 0.000000 21 H 4.214851 2.902236 2.261144 3.810386 2.592639 22 H 4.169389 2.291933 2.902587 4.313534 2.489133 23 H 2.516129 4.313573 3.809865 2.509325 4.310768 21 22 23 21 H 0.000000 22 H 1.800424 0.000000 23 H 4.493853 4.935263 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424907 -1.139896 -0.238467 2 6 0 -0.291968 -0.704997 -1.099880 3 6 0 -0.292163 0.705124 -1.099911 4 6 0 -1.425165 1.139744 -0.238461 5 8 0 -2.077161 -0.000158 0.273993 6 1 0 0.066276 -1.346838 -1.908239 7 1 0 0.065853 1.347064 -1.908279 8 8 0 -1.886152 2.218644 0.097953 9 8 0 -1.885583 -2.218916 0.097986 10 6 0 0.965898 -0.761029 1.438917 11 6 0 1.370574 -1.355406 0.134168 12 6 0 2.306589 -0.698247 -0.663532 13 6 0 2.306631 0.698510 -0.663378 14 6 0 1.370652 1.355599 0.134389 15 6 0 0.965563 0.761048 1.438913 16 1 0 1.211695 -2.441229 0.030674 17 1 0 -0.044706 -1.146203 1.745071 18 1 0 1.693173 -1.130369 2.215394 19 1 0 2.915006 1.254843 -1.390875 20 1 0 1.211943 2.441457 0.031049 21 1 0 1.692169 1.130774 2.215830 22 1 0 -0.045404 1.145730 1.744510 23 1 0 2.914936 -1.254482 -1.391123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200677 0.8808959 0.6754402 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5624756787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000798 0.000026 -0.000880 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198318430E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003625 -0.000000801 0.000009193 2 6 0.000010295 -0.000012511 -0.000013028 3 6 -0.000001284 0.000014621 0.000006468 4 6 0.000005561 -0.000002453 -0.000006105 5 8 0.000001823 0.000000483 -0.000000971 6 1 0.000003568 -0.000000999 0.000000717 7 1 -0.000014286 -0.000000651 0.000010616 8 8 -0.000000916 0.000001191 0.000000504 9 8 0.000001249 -0.000000702 -0.000003108 10 6 -0.000008026 0.000001218 -0.000000885 11 6 -0.000009660 0.000002224 0.000003929 12 6 0.000005764 0.000011458 0.000004004 13 6 0.000010179 -0.000011337 -0.000006749 14 6 0.000002119 -0.000001999 -0.000007934 15 6 -0.000000581 -0.000001081 0.000003423 16 1 -0.000004357 -0.000002753 -0.000001454 17 1 0.000001338 -0.000003853 -0.000002011 18 1 0.000003165 0.000003723 0.000001403 19 1 -0.000004027 -0.000000555 0.000003997 20 1 0.000007267 0.000002983 -0.000005800 21 1 -0.000001453 0.000002303 -0.000000697 22 1 -0.000002758 -0.000000930 0.000002846 23 1 -0.000001353 0.000000422 0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014621 RMS 0.000005605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015236 RMS 0.000004012 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07803 0.00237 0.00686 0.00913 0.00997 Eigenvalues --- 0.01258 0.01413 0.01457 0.02089 0.02212 Eigenvalues --- 0.02685 0.02778 0.03583 0.03760 0.03913 Eigenvalues --- 0.03982 0.04135 0.04208 0.04490 0.04756 Eigenvalues --- 0.05318 0.06445 0.07558 0.07841 0.07978 Eigenvalues --- 0.08273 0.08634 0.09588 0.10077 0.10818 Eigenvalues --- 0.11090 0.11223 0.13136 0.15146 0.17221 Eigenvalues --- 0.18408 0.20418 0.20653 0.28475 0.29882 Eigenvalues --- 0.31595 0.31674 0.32261 0.32535 0.33708 Eigenvalues --- 0.35183 0.35435 0.35666 0.36087 0.36759 Eigenvalues --- 0.37354 0.39491 0.40237 0.42088 0.42618 Eigenvalues --- 0.43345 0.45508 0.51111 0.54026 0.63746 Eigenvalues --- 0.72933 1.17409 1.18578 Eigenvectors required to have negative eigenvalues: R6 R9 R4 D10 D11 1 0.59568 0.56081 -0.14732 -0.14695 0.14324 R16 R20 D26 D60 D27 1 -0.13114 -0.12738 0.12317 -0.12005 0.11807 RFO step: Lambda0=3.017632533D-10 Lambda=-4.37857671D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019417 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R2 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66474 -0.00002 0.00000 -0.00003 -0.00003 2.66472 R5 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R6 4.10116 0.00001 0.00000 0.00029 0.00029 4.10146 R7 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R8 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R9 4.10187 -0.00001 0.00000 -0.00042 -0.00042 4.10145 R10 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R13 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R14 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R15 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R16 2.63500 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R17 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R18 2.63949 0.00001 0.00000 0.00001 0.00001 2.63949 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R21 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R22 2.81523 0.00001 0.00000 0.00002 0.00002 2.81525 R23 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 A1 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A4 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A5 2.10156 0.00000 0.00000 -0.00002 -0.00002 2.10155 A6 1.73805 0.00001 0.00000 0.00008 0.00008 1.73813 A7 2.19874 0.00000 0.00000 0.00003 0.00003 2.19877 A8 1.87529 -0.00001 0.00000 -0.00013 -0.00013 1.87516 A9 1.56426 0.00000 0.00000 0.00001 0.00001 1.56427 A10 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A11 2.19879 0.00000 0.00000 0.00000 0.00000 2.19879 A12 2.10153 0.00000 0.00000 0.00004 0.00004 2.10157 A13 1.90330 0.00000 0.00000 0.00000 0.00000 1.90329 A14 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A15 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A16 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A17 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A18 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A19 1.87296 0.00000 0.00000 0.00003 0.00003 1.87299 A20 1.92035 0.00000 0.00000 -0.00005 -0.00005 1.92030 A21 1.90509 0.00000 0.00000 0.00005 0.00005 1.90514 A22 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A23 1.74197 0.00001 0.00000 -0.00011 -0.00011 1.74186 A24 1.61851 -0.00001 0.00000 0.00000 0.00000 1.61851 A25 1.70259 0.00000 0.00000 0.00004 0.00004 1.70263 A26 2.08903 0.00000 0.00000 0.00003 0.00003 2.08906 A27 2.02206 0.00000 0.00000 0.00004 0.00004 2.02210 A28 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A29 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A30 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A31 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A32 2.06155 0.00000 0.00000 -0.00003 -0.00003 2.06152 A33 2.10126 0.00000 0.00000 0.00003 0.00003 2.10129 A34 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A35 2.08915 0.00000 0.00000 -0.00009 -0.00009 2.08907 A36 2.10279 0.00000 0.00000 0.00003 0.00003 2.10282 A37 2.02206 0.00000 0.00000 0.00004 0.00004 2.02210 A38 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A39 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90514 A40 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A42 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92415 A43 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 D1 -0.00998 0.00000 0.00000 0.00011 0.00011 -0.00987 D2 -2.68157 0.00000 0.00000 0.00006 0.00006 -2.68151 D3 1.93928 0.00000 0.00000 0.00000 0.00000 1.93928 D4 3.12878 0.00000 0.00000 0.00001 0.00001 3.12878 D5 0.45719 0.00000 0.00000 -0.00004 -0.00004 0.45714 D6 -1.20514 -0.00001 0.00000 -0.00011 -0.00011 -1.20525 D7 0.01616 0.00000 0.00000 -0.00006 -0.00006 0.01610 D8 -3.12319 0.00000 0.00000 0.00002 0.00002 -3.12317 D9 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D10 -2.63787 -0.00001 0.00000 -0.00022 -0.00022 -2.63809 D11 2.63797 0.00000 0.00000 -0.00007 -0.00007 2.63790 D12 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D13 -1.85293 -0.00001 0.00000 -0.00015 -0.00015 -1.85308 D14 1.79233 -0.00001 0.00000 -0.00026 -0.00026 1.79207 D15 -0.87139 0.00000 0.00000 0.00006 0.00006 -0.87133 D16 -2.97914 0.00000 0.00000 0.00004 0.00004 -2.97910 D17 1.18797 0.00000 0.00000 0.00008 0.00008 1.18805 D18 1.07155 0.00000 0.00000 0.00005 0.00005 1.07161 D19 -1.03619 0.00000 0.00000 0.00004 0.00004 -1.03615 D20 3.13092 0.00000 0.00000 0.00008 0.00008 3.13099 D21 -2.98001 0.00000 0.00000 0.00007 0.00007 -2.97995 D22 1.19543 0.00000 0.00000 0.00005 0.00005 1.19548 D23 -0.92065 0.00000 0.00000 0.00009 0.00009 -0.92056 D24 0.00989 0.00000 0.00000 0.00008 0.00008 0.00996 D25 -3.12874 0.00000 0.00000 0.00003 0.00003 -3.12871 D26 2.68151 0.00000 0.00000 0.00017 0.00017 2.68168 D27 -0.45711 0.00000 0.00000 0.00012 0.00012 -0.45699 D28 -0.01613 0.00000 0.00000 -0.00001 -0.00001 -0.01614 D29 3.12312 0.00000 0.00000 0.00003 0.00003 3.12315 D30 -1.15151 0.00000 0.00000 -0.00026 -0.00026 -1.15177 D31 0.57420 0.00000 0.00000 -0.00032 -0.00032 0.57388 D32 -2.95642 0.00000 0.00000 -0.00026 -0.00026 -2.95668 D33 1.01200 0.00000 0.00000 -0.00033 -0.00033 1.01167 D34 2.73771 0.00000 0.00000 -0.00039 -0.00039 2.73732 D35 -0.79290 0.00000 0.00000 -0.00033 -0.00033 -0.79323 D36 3.02516 0.00000 0.00000 -0.00035 -0.00035 3.02481 D37 -1.53231 0.00000 0.00000 -0.00040 -0.00040 -1.53272 D38 1.22026 0.00000 0.00000 -0.00034 -0.00034 1.21991 D39 -0.00052 0.00000 0.00000 0.00049 0.00049 -0.00003 D40 -2.08893 0.00000 0.00000 0.00052 0.00052 -2.08841 D41 2.16503 0.00000 0.00000 0.00048 0.00048 2.16551 D42 -2.16610 0.00000 0.00000 0.00054 0.00054 -2.16556 D43 2.02867 0.00000 0.00000 0.00056 0.00056 2.02923 D44 -0.00056 0.00000 0.00000 0.00053 0.00053 -0.00003 D45 2.08778 0.00000 0.00000 0.00057 0.00057 2.08835 D46 -0.00063 0.00000 0.00000 0.00060 0.00060 -0.00003 D47 -2.02986 0.00000 0.00000 0.00056 0.00056 -2.02930 D48 1.19653 0.00000 0.00000 -0.00010 -0.00010 1.19643 D49 -1.77589 0.00000 0.00000 -0.00017 -0.00017 -1.77605 D50 -0.59972 0.00000 0.00000 0.00002 0.00002 -0.59969 D51 2.71106 0.00000 0.00000 -0.00004 -0.00004 2.71101 D52 2.94910 0.00000 0.00000 -0.00006 -0.00006 2.94904 D53 -0.02331 0.00000 0.00000 -0.00013 -0.00013 -0.02343 D54 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D55 -2.97305 0.00000 0.00000 -0.00010 -0.00010 -2.97315 D56 2.97302 0.00000 0.00000 0.00011 0.00011 2.97313 D57 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D58 0.59953 0.00000 0.00000 0.00015 0.00015 0.59969 D59 -2.94912 0.00000 0.00000 0.00011 0.00011 -2.94901 D60 -2.71132 0.00000 0.00000 0.00030 0.00030 -2.71101 D61 0.02322 0.00001 0.00000 0.00026 0.00026 0.02348 D62 -0.57340 0.00000 0.00000 -0.00044 -0.00044 -0.57384 D63 1.53323 0.00000 0.00000 -0.00047 -0.00047 1.53276 D64 -2.73685 0.00000 0.00000 -0.00044 -0.00044 -2.73728 D65 2.95707 0.00000 0.00000 -0.00040 -0.00040 2.95667 D66 -1.21949 0.00000 0.00000 -0.00043 -0.00043 -1.21992 D67 0.79362 0.00000 0.00000 -0.00040 -0.00040 0.79322 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.174200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1702 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(3,14) 2.1706 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4096 -DE/DX = 0.0 ! ! R11 R(4,8) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4898 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5221 -DE/DX = 0.0 ! ! R14 R(10,17) 1.124 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1262 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1023 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3968 -DE/DX = 0.0 ! ! R19 R(12,23) 1.0995 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3944 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0995 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4898 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1023 -DE/DX = 0.0 ! ! R24 R(15,21) 1.1262 -DE/DX = 0.0 ! ! R25 R(15,22) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0507 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.8496 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.0996 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9861 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4107 -DE/DX = 0.0 ! ! A6 A(1,2,11) 99.5829 -DE/DX = 0.0 ! ! A7 A(3,2,6) 125.9784 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.4463 -DE/DX = 0.0 ! ! A9 A(6,2,11) 89.6255 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9861 -DE/DX = 0.0 ! ! A11 A(2,3,7) 125.9811 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.4088 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.051 -DE/DX = 0.0 ! ! A14 A(3,4,8) 134.8503 -DE/DX = 0.0 ! ! A15 A(5,4,8) 116.0985 -DE/DX = 0.0 ! ! A16 A(1,5,4) 107.9173 -DE/DX = 0.0 ! ! A17 A(11,10,15) 113.5175 -DE/DX = 0.0 ! ! A18 A(11,10,17) 110.2464 -DE/DX = 0.0 ! ! A19 A(11,10,18) 107.3127 -DE/DX = 0.0 ! ! A20 A(15,10,17) 110.028 -DE/DX = 0.0 ! ! A21 A(15,10,18) 109.1538 -DE/DX = 0.0 ! ! A22 A(17,10,18) 106.2871 -DE/DX = 0.0 ! ! A23 A(2,11,10) 99.8077 -DE/DX = 0.0 ! ! A24 A(2,11,12) 92.7339 -DE/DX = 0.0 ! ! A25 A(2,11,16) 97.5514 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.6923 -DE/DX = 0.0 ! ! A27 A(10,11,16) 115.8555 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.4846 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.1153 -DE/DX = 0.0 ! ! A30 A(11,12,23) 120.7682 -DE/DX = 0.0 ! ! A31 A(13,12,23) 120.3951 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.118 -DE/DX = 0.0 ! ! A33 A(12,13,19) 120.3935 -DE/DX = 0.0 ! ! A34 A(14,13,19) 120.7666 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.6997 -DE/DX = 0.0 ! ! A36 A(13,14,20) 120.4808 -DE/DX = 0.0 ! ! A37 A(15,14,20) 115.8555 -DE/DX = 0.0 ! ! A38 A(10,15,14) 113.5179 -DE/DX = 0.0 ! ! A39 A(10,15,21) 109.1572 -DE/DX = 0.0 ! ! A40 A(10,15,22) 110.0252 -DE/DX = 0.0 ! ! A41 A(14,15,21) 107.3156 -DE/DX = 0.0 ! ! A42 A(14,15,22) 110.2463 -DE/DX = 0.0 ! ! A43 A(21,15,22) 106.2833 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5718 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -153.6426 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) 111.1127 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 179.2658 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 26.195 -DE/DX = 0.0 ! ! D6 D(9,1,2,11) -69.0497 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.9262 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -178.9456 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -151.1387 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 151.1444 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.0025 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -106.1652 -DE/DX = 0.0 ! ! D14 D(11,2,3,7) 102.6929 -DE/DX = 0.0 ! ! D15 D(1,2,11,10) -49.9271 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) -170.692 -DE/DX = 0.0 ! ! D17 D(1,2,11,16) 68.0656 -DE/DX = 0.0 ! ! D18 D(3,2,11,10) 61.3955 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) -59.3694 -DE/DX = 0.0 ! ! D20 D(3,2,11,16) 179.3883 -DE/DX = 0.0 ! ! D21 D(6,2,11,10) -170.742 -DE/DX = 0.0 ! ! D22 D(6,2,11,12) 68.493 -DE/DX = 0.0 ! ! D23 D(6,2,11,16) -52.7493 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.5665 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -179.2636 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) 153.6394 -DE/DX = 0.0 ! ! D27 D(7,3,4,8) -26.1907 -DE/DX = 0.0 ! ! D28 D(3,4,5,1) -0.9242 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 178.9417 -DE/DX = 0.0 ! ! D30 D(15,10,11,2) -65.9768 -DE/DX = 0.0 ! ! D31 D(15,10,11,12) 32.899 -DE/DX = 0.0 ! ! D32 D(15,10,11,16) -169.3902 -DE/DX = 0.0 ! ! D33 D(17,10,11,2) 57.9833 -DE/DX = 0.0 ! ! D34 D(17,10,11,12) 156.8591 -DE/DX = 0.0 ! ! D35 D(17,10,11,16) -45.4301 -DE/DX = 0.0 ! ! D36 D(18,10,11,2) 173.329 -DE/DX = 0.0 ! ! D37 D(18,10,11,12) -87.7952 -DE/DX = 0.0 ! ! D38 D(18,10,11,16) 69.9156 -DE/DX = 0.0 ! ! D39 D(11,10,15,14) -0.0298 -DE/DX = 0.0 ! ! D40 D(11,10,15,21) -119.687 -DE/DX = 0.0 ! ! D41 D(11,10,15,22) 124.0468 -DE/DX = 0.0 ! ! D42 D(17,10,15,14) -124.1086 -DE/DX = 0.0 ! ! D43 D(17,10,15,21) 116.2342 -DE/DX = 0.0 ! ! D44 D(17,10,15,22) -0.0319 -DE/DX = 0.0 ! ! D45 D(18,10,15,14) 119.621 -DE/DX = 0.0 ! ! D46 D(18,10,15,21) -0.0362 -DE/DX = 0.0 ! ! D47 D(18,10,15,22) -116.3023 -DE/DX = 0.0 ! ! D48 D(2,11,12,13) 68.556 -DE/DX = 0.0 ! ! D49 D(2,11,12,23) -101.7508 -DE/DX = 0.0 ! ! D50 D(10,11,12,13) -34.3612 -DE/DX = 0.0 ! ! D51 D(10,11,12,23) 155.3321 -DE/DX = 0.0 ! ! D52 D(16,11,12,13) 168.9712 -DE/DX = 0.0 ! ! D53 D(16,11,12,23) -1.3355 -DE/DX = 0.0 ! ! D54 D(11,12,13,14) -0.0029 -DE/DX = 0.0 ! ! D55 D(11,12,13,19) -170.3429 -DE/DX = 0.0 ! ! D56 D(23,12,13,14) 170.3414 -DE/DX = 0.0 ! ! D57 D(23,12,13,19) 0.0014 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 34.3507 -DE/DX = 0.0 ! ! D59 D(12,13,14,20) -168.972 -DE/DX = 0.0 ! ! D60 D(19,13,14,15) -155.3469 -DE/DX = 0.0 ! ! D61 D(19,13,14,20) 1.3304 -DE/DX = 0.0 ! ! D62 D(13,14,15,10) -32.8531 -DE/DX = 0.0 ! ! D63 D(13,14,15,21) 87.8475 -DE/DX = 0.0 ! ! D64 D(13,14,15,22) -156.8097 -DE/DX = 0.0 ! ! D65 D(20,14,15,10) 169.4277 -DE/DX = 0.0 ! ! D66 D(20,14,15,21) -69.8716 -DE/DX = 0.0 ! ! D67 D(20,14,15,22) 45.4711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445551 1.104169 -0.238851 2 6 0 0.304486 0.692431 -1.100921 3 6 0 0.271297 -0.717286 -1.094844 4 6 0 1.391840 -1.174816 -0.228971 5 8 0 2.069537 -0.048428 0.280008 6 1 0 -0.036724 1.339021 -1.912856 7 1 0 -0.100079 -1.354111 -1.901227 8 8 0 1.826430 -2.262839 0.113150 9 8 0 1.930920 2.173450 0.093961 10 6 0 -0.957151 0.789343 1.434772 11 6 0 -1.344839 1.387405 0.126554 12 6 0 -2.294434 0.749091 -0.670398 13 6 0 -2.327544 -0.647260 -0.664194 14 6 0 -1.409099 -1.322811 0.138516 15 6 0 -0.992851 -0.732301 1.441361 16 1 0 -1.160075 2.468700 0.018715 17 1 0 0.061628 1.151832 1.741529 18 1 0 -1.677144 1.179191 2.208003 19 1 0 -2.947355 -1.192223 -1.390643 20 1 0 -1.275920 -2.412564 0.040237 21 1 0 -1.729673 -1.081319 2.218235 22 1 0 0.008067 -1.139456 1.750897 23 1 0 -2.887877 1.316372 -1.401759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 C 2.330085 1.410121 0.000000 4 C 2.279640 2.330074 1.488182 0.000000 5 O 1.409629 2.360348 2.360351 1.409640 0.000000 6 H 2.248242 1.092585 2.234372 3.345989 3.342156 7 H 3.345984 2.234390 1.092575 2.248201 3.342129 8 O 3.406716 3.538913 2.503282 1.220536 2.233956 9 O 1.220536 2.503287 3.538921 3.406725 2.233958 10 C 2.945014 2.833877 3.190293 3.484784 3.346070 11 C 2.828430 2.170243 2.921203 3.765738 3.707172 12 C 3.781508 2.634947 2.985530 4.181493 4.536910 13 C 4.181467 2.985479 2.635211 3.781739 4.537008 14 C 3.765856 2.921263 2.170614 2.828817 3.707423 15 C 3.484471 3.190007 2.833837 2.944924 3.345840 16 H 2.952554 2.560011 3.665971 4.455202 4.102999 17 H 2.416489 2.889559 3.403318 3.326503 2.758327 18 H 3.967865 3.887515 4.278065 4.571526 4.388831 19 H 5.088975 3.769659 3.266922 4.492037 5.410041 20 H 4.455525 3.666186 2.560519 2.953207 4.103500 21 H 4.571179 4.277942 3.887530 3.967543 4.388347 22 H 3.325554 3.402431 2.888902 2.415772 2.757448 23 H 4.491768 3.266648 3.769660 5.088951 5.409896 6 7 8 9 10 6 H 0.000000 7 H 2.693901 0.000000 8 O 4.533149 2.931713 0.000000 9 O 2.931759 4.533146 4.437560 0.000000 10 C 3.515103 4.056829 4.337145 3.471956 0.000000 11 C 2.423365 3.630046 4.835432 3.368905 1.489770 12 C 2.643666 3.279267 5.164028 4.524009 2.494330 13 C 3.279074 2.644143 4.524363 5.163886 2.889198 14 C 3.629999 2.423854 3.369413 4.835447 2.519074 15 C 4.056517 3.515194 3.472037 4.336739 1.522077 16 H 2.503809 4.407227 5.596034 3.105975 2.206045 17 H 3.660498 4.424429 4.174460 2.693034 1.124015 18 H 4.438244 5.078437 5.339570 4.298354 1.126169 19 H 3.892515 2.897221 5.118265 6.109776 3.983777 20 H 4.407331 2.504438 3.106817 5.596269 3.506929 21 H 5.078389 4.438464 4.298051 5.339101 2.170249 22 H 4.423567 3.660025 2.692702 4.173505 2.179874 23 H 2.896688 3.892655 6.109860 5.117867 3.471508 11 12 13 14 15 11 C 0.000000 12 C 1.394384 0.000000 13 C 2.393920 1.396757 0.000000 14 C 2.711005 2.393938 1.394365 0.000000 15 C 2.519081 2.889319 2.494394 1.489755 0.000000 16 H 1.102255 2.172257 3.396845 3.801569 3.506892 17 H 2.154481 3.395677 3.838278 3.294928 2.179904 18 H 2.118068 2.975101 3.465323 3.258012 2.170207 19 H 3.394764 2.171119 1.099490 2.172927 3.471579 20 H 3.801574 3.396827 2.172195 1.102250 2.206028 21 H 3.258501 3.466057 2.975610 2.118093 1.126168 22 H 3.294522 3.838071 3.395585 2.154472 1.124022 23 H 2.172959 1.099487 2.171135 3.394778 3.983907 16 17 18 19 20 16 H 0.000000 17 H 2.488933 0.000000 18 H 2.592909 1.800465 0.000000 19 H 4.310802 4.935491 4.493027 0.000000 20 H 4.882686 4.169934 4.214367 2.516017 0.000000 21 H 4.214851 2.902236 2.261144 3.810386 2.592639 22 H 4.169389 2.291933 2.902587 4.313534 2.489133 23 H 2.516129 4.313573 3.809865 2.509325 4.310768 21 22 23 21 H 0.000000 22 H 1.800424 0.000000 23 H 4.493853 4.935263 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424907 -1.139896 -0.238467 2 6 0 -0.291968 -0.704997 -1.099880 3 6 0 -0.292163 0.705124 -1.099911 4 6 0 -1.425165 1.139744 -0.238461 5 8 0 -2.077161 -0.000158 0.273993 6 1 0 0.066276 -1.346838 -1.908239 7 1 0 0.065853 1.347064 -1.908279 8 8 0 -1.886152 2.218644 0.097953 9 8 0 -1.885583 -2.218916 0.097986 10 6 0 0.965898 -0.761029 1.438917 11 6 0 1.370574 -1.355406 0.134168 12 6 0 2.306589 -0.698247 -0.663532 13 6 0 2.306631 0.698510 -0.663378 14 6 0 1.370652 1.355599 0.134389 15 6 0 0.965563 0.761048 1.438913 16 1 0 1.211695 -2.441229 0.030674 17 1 0 -0.044706 -1.146203 1.745071 18 1 0 1.693173 -1.130369 2.215394 19 1 0 2.915006 1.254843 -1.390875 20 1 0 1.211943 2.441457 0.031049 21 1 0 1.692169 1.130774 2.215830 22 1 0 -0.045404 1.145730 1.744510 23 1 0 2.914936 -1.254482 -1.391123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200677 0.8808959 0.6754402 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205244 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829385 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829373 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263262 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151517 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080741 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080682 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151523 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861883 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897107 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859927 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861890 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897095 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892503 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859924 Mulliken charges: 1 1 C 0.322702 2 C -0.205134 3 C -0.205244 4 C 0.322703 5 O -0.264540 6 H 0.170615 7 H 0.170627 8 O -0.263260 9 O -0.263262 10 C -0.151517 11 C -0.080741 12 C -0.148938 13 C -0.148984 14 C -0.080682 15 C -0.151523 16 H 0.138117 17 H 0.107507 18 H 0.102893 19 H 0.140073 20 H 0.138110 21 H 0.102905 22 H 0.107497 23 H 0.140076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034519 3 C -0.034617 4 C 0.322703 5 O -0.264540 8 O -0.263260 9 O -0.263262 10 C 0.058883 11 C 0.057376 12 C -0.008861 13 C -0.008911 14 C 0.057428 15 C 0.058879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2717 Y= 0.0003 Z= -1.7789 Tot= 5.5637 N-N= 4.705624756787D+02 E-N=-8.432764474737D+02 KE=-4.715051134896D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C10H10O3|SHP13|19-Oct-2015 |0||# opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.4455513255,1.104 1692561,-0.238850899|C,0.3044860413,0.6924312307,-1.1009206255|C,0.271 2968451,-0.7172858874,-1.094843541|C,1.3918395478,-1.1748160772,-0.228 9709711|O,2.0695373775,-0.0484278164,0.2800076336|H,-0.036724346,1.339 0207607,-1.9128564601|H,-0.1000785033,-1.3541105407,-1.9012273199|O,1. 8264303617,-2.2628385404,0.1131503362|O,1.9309196231,2.1734499387,0.09 3961437|C,-0.9571512128,0.7893432937,1.4347718362|C,-1.3448385683,1.38 74051534,0.1265537785|C,-2.2944337197,0.7490908482,-0.670397861|C,-2.3 275438988,-0.6472599677,-0.6641940467|C,-1.4090989045,-1.3228112553,0. 1385157425|C,-0.9928511186,-0.7323007418,1.4413611488|H,-1.1600751985, 2.4687001422,0.0187151606|H,0.0616282053,1.1518318888,1.7415293088|H,- 1.6771439117,1.1791909793,2.2080031885|H,-2.9473549802,-1.192223191,-1 .3906425391|H,-1.2759200991,-2.4125636516,0.0402372878|H,-1.7296732875 ,-1.0813191461,2.2182348677|H,0.0080673351,-1.1394563942,1.7508967326| H,-2.8878768035,1.316372148,-1.4017588053||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0504198|RMSD=6.764e-009|RMSF=5.605e-006|Dipole=-2.071949 7,0.0458954,-0.7045366|PG=C01 [X(C10H10O3)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 14:10:37 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_derivative_berny_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4455513255,1.1041692561,-0.238850899 C,0,0.3044860413,0.6924312307,-1.1009206255 C,0,0.2712968451,-0.7172858874,-1.094843541 C,0,1.3918395478,-1.1748160772,-0.2289709711 O,0,2.0695373775,-0.0484278164,0.2800076336 H,0,-0.036724346,1.3390207607,-1.9128564601 H,0,-0.1000785033,-1.3541105407,-1.9012273199 O,0,1.8264303617,-2.2628385404,0.1131503362 O,0,1.9309196231,2.1734499387,0.093961437 C,0,-0.9571512128,0.7893432937,1.4347718362 C,0,-1.3448385683,1.3874051534,0.1265537785 C,0,-2.2944337197,0.7490908482,-0.670397861 C,0,-2.3275438988,-0.6472599677,-0.6641940467 C,0,-1.4090989045,-1.3228112553,0.1385157425 C,0,-0.9928511186,-0.7323007418,1.4413611488 H,0,-1.1600751985,2.4687001422,0.0187151606 H,0,0.0616282053,1.1518318888,1.7415293088 H,0,-1.6771439117,1.1791909793,2.2080031885 H,0,-2.9473549802,-1.192223191,-1.3906425391 H,0,-1.2759200991,-2.4125636516,0.0402372878 H,0,-1.7296732875,-1.0813191461,2.2182348677 H,0,0.0080673351,-1.1394563942,1.7508967326 H,0,-2.8878768035,1.316372148,-1.4017588053 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.1702 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.1706 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4096 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.124 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3944 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1023 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3968 calculate D2E/DX2 analytically ! ! R19 R(12,23) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3944 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4898 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1023 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0507 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.8496 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 116.0996 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9861 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4107 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 99.5829 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 125.9784 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 107.4463 calculate D2E/DX2 analytically ! ! A9 A(6,2,11) 89.6255 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9861 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 125.9811 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.4088 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.051 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 134.8503 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 116.0985 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 107.9173 calculate D2E/DX2 analytically ! ! A17 A(11,10,15) 113.5175 calculate D2E/DX2 analytically ! ! A18 A(11,10,17) 110.2464 calculate D2E/DX2 analytically ! ! A19 A(11,10,18) 107.3127 calculate D2E/DX2 analytically ! ! A20 A(15,10,17) 110.028 calculate D2E/DX2 analytically ! ! A21 A(15,10,18) 109.1538 calculate D2E/DX2 analytically ! ! A22 A(17,10,18) 106.2871 calculate D2E/DX2 analytically ! ! A23 A(2,11,10) 99.8077 calculate D2E/DX2 analytically ! ! A24 A(2,11,12) 92.7339 calculate D2E/DX2 analytically ! ! A25 A(2,11,16) 97.5514 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 119.6923 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 115.8555 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 120.4846 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.1153 calculate D2E/DX2 analytically ! ! A30 A(11,12,23) 120.7682 calculate D2E/DX2 analytically ! ! A31 A(13,12,23) 120.3951 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 118.118 calculate D2E/DX2 analytically ! ! A33 A(12,13,19) 120.3935 calculate D2E/DX2 analytically ! ! A34 A(14,13,19) 120.7666 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 119.6997 calculate D2E/DX2 analytically ! ! A36 A(13,14,20) 120.4808 calculate D2E/DX2 analytically ! ! A37 A(15,14,20) 115.8555 calculate D2E/DX2 analytically ! ! A38 A(10,15,14) 113.5179 calculate D2E/DX2 analytically ! ! A39 A(10,15,21) 109.1572 calculate D2E/DX2 analytically ! ! A40 A(10,15,22) 110.0252 calculate D2E/DX2 analytically ! ! A41 A(14,15,21) 107.3156 calculate D2E/DX2 analytically ! ! A42 A(14,15,22) 110.2463 calculate D2E/DX2 analytically ! ! A43 A(21,15,22) 106.2833 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5718 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -153.6426 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,11) 111.1127 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 179.2658 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 26.195 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,11) -69.0497 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.9262 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,4) -178.9456 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0032 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -151.1387 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 151.1444 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 0.0025 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) -106.1652 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,7) 102.6929 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,10) -49.9271 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,12) -170.692 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,16) 68.0656 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,10) 61.3955 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) -59.3694 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,16) 179.3883 calculate D2E/DX2 analytically ! ! D21 D(6,2,11,10) -170.742 calculate D2E/DX2 analytically ! ! D22 D(6,2,11,12) 68.493 calculate D2E/DX2 analytically ! ! D23 D(6,2,11,16) -52.7493 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.5665 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -179.2636 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) 153.6394 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,8) -26.1907 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,1) -0.9242 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 178.9417 calculate D2E/DX2 analytically ! ! D30 D(15,10,11,2) -65.9768 calculate D2E/DX2 analytically ! ! D31 D(15,10,11,12) 32.899 calculate D2E/DX2 analytically ! ! D32 D(15,10,11,16) -169.3902 calculate D2E/DX2 analytically ! ! D33 D(17,10,11,2) 57.9833 calculate D2E/DX2 analytically ! ! D34 D(17,10,11,12) 156.8591 calculate D2E/DX2 analytically ! ! D35 D(17,10,11,16) -45.4301 calculate D2E/DX2 analytically ! ! D36 D(18,10,11,2) 173.329 calculate D2E/DX2 analytically ! ! D37 D(18,10,11,12) -87.7952 calculate D2E/DX2 analytically ! ! D38 D(18,10,11,16) 69.9156 calculate D2E/DX2 analytically ! ! D39 D(11,10,15,14) -0.0298 calculate D2E/DX2 analytically ! ! D40 D(11,10,15,21) -119.687 calculate D2E/DX2 analytically ! ! D41 D(11,10,15,22) 124.0468 calculate D2E/DX2 analytically ! ! D42 D(17,10,15,14) -124.1086 calculate D2E/DX2 analytically ! ! D43 D(17,10,15,21) 116.2342 calculate D2E/DX2 analytically ! ! D44 D(17,10,15,22) -0.0319 calculate D2E/DX2 analytically ! ! D45 D(18,10,15,14) 119.621 calculate D2E/DX2 analytically ! ! D46 D(18,10,15,21) -0.0362 calculate D2E/DX2 analytically ! ! D47 D(18,10,15,22) -116.3023 calculate D2E/DX2 analytically ! ! D48 D(2,11,12,13) 68.556 calculate D2E/DX2 analytically ! ! D49 D(2,11,12,23) -101.7508 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,13) -34.3612 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,23) 155.3321 calculate D2E/DX2 analytically ! ! D52 D(16,11,12,13) 168.9712 calculate D2E/DX2 analytically ! ! D53 D(16,11,12,23) -1.3355 calculate D2E/DX2 analytically ! ! D54 D(11,12,13,14) -0.0029 calculate D2E/DX2 analytically ! ! D55 D(11,12,13,19) -170.3429 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,14) 170.3414 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,19) 0.0014 calculate D2E/DX2 analytically ! ! D58 D(12,13,14,15) 34.3507 calculate D2E/DX2 analytically ! ! D59 D(12,13,14,20) -168.972 calculate D2E/DX2 analytically ! ! D60 D(19,13,14,15) -155.3469 calculate D2E/DX2 analytically ! ! D61 D(19,13,14,20) 1.3304 calculate D2E/DX2 analytically ! ! D62 D(13,14,15,10) -32.8531 calculate D2E/DX2 analytically ! ! D63 D(13,14,15,21) 87.8475 calculate D2E/DX2 analytically ! ! D64 D(13,14,15,22) -156.8097 calculate D2E/DX2 analytically ! ! D65 D(20,14,15,10) 169.4277 calculate D2E/DX2 analytically ! ! D66 D(20,14,15,21) -69.8716 calculate D2E/DX2 analytically ! ! D67 D(20,14,15,22) 45.4711 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445551 1.104169 -0.238851 2 6 0 0.304486 0.692431 -1.100921 3 6 0 0.271297 -0.717286 -1.094844 4 6 0 1.391840 -1.174816 -0.228971 5 8 0 2.069537 -0.048428 0.280008 6 1 0 -0.036724 1.339021 -1.912856 7 1 0 -0.100079 -1.354111 -1.901227 8 8 0 1.826430 -2.262839 0.113150 9 8 0 1.930920 2.173450 0.093961 10 6 0 -0.957151 0.789343 1.434772 11 6 0 -1.344839 1.387405 0.126554 12 6 0 -2.294434 0.749091 -0.670398 13 6 0 -2.327544 -0.647260 -0.664194 14 6 0 -1.409099 -1.322811 0.138516 15 6 0 -0.992851 -0.732301 1.441361 16 1 0 -1.160075 2.468700 0.018715 17 1 0 0.061628 1.151832 1.741529 18 1 0 -1.677144 1.179191 2.208003 19 1 0 -2.947355 -1.192223 -1.390643 20 1 0 -1.275920 -2.412564 0.040237 21 1 0 -1.729673 -1.081319 2.218235 22 1 0 0.008067 -1.139456 1.750897 23 1 0 -2.887877 1.316372 -1.401759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 C 2.330085 1.410121 0.000000 4 C 2.279640 2.330074 1.488182 0.000000 5 O 1.409629 2.360348 2.360351 1.409640 0.000000 6 H 2.248242 1.092585 2.234372 3.345989 3.342156 7 H 3.345984 2.234390 1.092575 2.248201 3.342129 8 O 3.406716 3.538913 2.503282 1.220536 2.233956 9 O 1.220536 2.503287 3.538921 3.406725 2.233958 10 C 2.945014 2.833877 3.190293 3.484784 3.346070 11 C 2.828430 2.170243 2.921203 3.765738 3.707172 12 C 3.781508 2.634947 2.985530 4.181493 4.536910 13 C 4.181467 2.985479 2.635211 3.781739 4.537008 14 C 3.765856 2.921263 2.170614 2.828817 3.707423 15 C 3.484471 3.190007 2.833837 2.944924 3.345840 16 H 2.952554 2.560011 3.665971 4.455202 4.102999 17 H 2.416489 2.889559 3.403318 3.326503 2.758327 18 H 3.967865 3.887515 4.278065 4.571526 4.388831 19 H 5.088975 3.769659 3.266922 4.492037 5.410041 20 H 4.455525 3.666186 2.560519 2.953207 4.103500 21 H 4.571179 4.277942 3.887530 3.967543 4.388347 22 H 3.325554 3.402431 2.888902 2.415772 2.757448 23 H 4.491768 3.266648 3.769660 5.088951 5.409896 6 7 8 9 10 6 H 0.000000 7 H 2.693901 0.000000 8 O 4.533149 2.931713 0.000000 9 O 2.931759 4.533146 4.437560 0.000000 10 C 3.515103 4.056829 4.337145 3.471956 0.000000 11 C 2.423365 3.630046 4.835432 3.368905 1.489770 12 C 2.643666 3.279267 5.164028 4.524009 2.494330 13 C 3.279074 2.644143 4.524363 5.163886 2.889198 14 C 3.629999 2.423854 3.369413 4.835447 2.519074 15 C 4.056517 3.515194 3.472037 4.336739 1.522077 16 H 2.503809 4.407227 5.596034 3.105975 2.206045 17 H 3.660498 4.424429 4.174460 2.693034 1.124015 18 H 4.438244 5.078437 5.339570 4.298354 1.126169 19 H 3.892515 2.897221 5.118265 6.109776 3.983777 20 H 4.407331 2.504438 3.106817 5.596269 3.506929 21 H 5.078389 4.438464 4.298051 5.339101 2.170249 22 H 4.423567 3.660025 2.692702 4.173505 2.179874 23 H 2.896688 3.892655 6.109860 5.117867 3.471508 11 12 13 14 15 11 C 0.000000 12 C 1.394384 0.000000 13 C 2.393920 1.396757 0.000000 14 C 2.711005 2.393938 1.394365 0.000000 15 C 2.519081 2.889319 2.494394 1.489755 0.000000 16 H 1.102255 2.172257 3.396845 3.801569 3.506892 17 H 2.154481 3.395677 3.838278 3.294928 2.179904 18 H 2.118068 2.975101 3.465323 3.258012 2.170207 19 H 3.394764 2.171119 1.099490 2.172927 3.471579 20 H 3.801574 3.396827 2.172195 1.102250 2.206028 21 H 3.258501 3.466057 2.975610 2.118093 1.126168 22 H 3.294522 3.838071 3.395585 2.154472 1.124022 23 H 2.172959 1.099487 2.171135 3.394778 3.983907 16 17 18 19 20 16 H 0.000000 17 H 2.488933 0.000000 18 H 2.592909 1.800465 0.000000 19 H 4.310802 4.935491 4.493027 0.000000 20 H 4.882686 4.169934 4.214367 2.516017 0.000000 21 H 4.214851 2.902236 2.261144 3.810386 2.592639 22 H 4.169389 2.291933 2.902587 4.313534 2.489133 23 H 2.516129 4.313573 3.809865 2.509325 4.310768 21 22 23 21 H 0.000000 22 H 1.800424 0.000000 23 H 4.493853 4.935263 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424907 -1.139896 -0.238467 2 6 0 -0.291968 -0.704997 -1.099880 3 6 0 -0.292163 0.705124 -1.099911 4 6 0 -1.425165 1.139744 -0.238461 5 8 0 -2.077161 -0.000158 0.273993 6 1 0 0.066276 -1.346838 -1.908239 7 1 0 0.065853 1.347064 -1.908279 8 8 0 -1.886152 2.218644 0.097953 9 8 0 -1.885583 -2.218916 0.097986 10 6 0 0.965898 -0.761029 1.438917 11 6 0 1.370574 -1.355406 0.134168 12 6 0 2.306589 -0.698247 -0.663532 13 6 0 2.306631 0.698510 -0.663378 14 6 0 1.370652 1.355599 0.134389 15 6 0 0.965563 0.761048 1.438913 16 1 0 1.211695 -2.441229 0.030674 17 1 0 -0.044706 -1.146203 1.745071 18 1 0 1.693173 -1.130369 2.215394 19 1 0 2.915006 1.254843 -1.390875 20 1 0 1.211943 2.441457 0.031049 21 1 0 1.692169 1.130774 2.215830 22 1 0 -0.045404 1.145730 1.744510 23 1 0 2.914936 -1.254482 -1.391123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200677 0.8808959 0.6754402 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5624756787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exo_derivative_berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198318433E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.82D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205244 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829385 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829373 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263262 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151517 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080741 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080682 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151523 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861883 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897107 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859927 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861890 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897095 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892503 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859924 Mulliken charges: 1 1 C 0.322702 2 C -0.205134 3 C -0.205244 4 C 0.322703 5 O -0.264540 6 H 0.170615 7 H 0.170627 8 O -0.263260 9 O -0.263262 10 C -0.151517 11 C -0.080741 12 C -0.148938 13 C -0.148984 14 C -0.080682 15 C -0.151523 16 H 0.138117 17 H 0.107507 18 H 0.102893 19 H 0.140073 20 H 0.138110 21 H 0.102905 22 H 0.107497 23 H 0.140076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034519 3 C -0.034617 4 C 0.322703 5 O -0.264540 8 O -0.263260 9 O -0.263262 10 C 0.058883 11 C 0.057376 12 C -0.008861 13 C -0.008911 14 C 0.057428 15 C 0.058879 APT charges: 1 1 C 1.154888 2 C -0.135852 3 C -0.136240 4 C 1.155041 5 O -0.819581 6 H 0.094433 7 H 0.094469 8 O -0.718168 9 O -0.718128 10 C -0.063147 11 C -0.119620 12 C -0.156970 13 C -0.157208 14 C -0.119259 15 C -0.063230 16 H 0.098386 17 H 0.057124 18 H 0.058126 19 H 0.140641 20 H 0.098349 21 H 0.058156 22 H 0.057117 23 H 0.140654 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154888 2 C -0.041419 3 C -0.041771 4 C 1.155041 5 O -0.819581 8 O -0.718168 9 O -0.718128 10 C 0.052103 11 C -0.021234 12 C -0.016316 13 C -0.016567 14 C -0.020910 15 C 0.052043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2717 Y= 0.0003 Z= -1.7789 Tot= 5.5637 N-N= 4.705624756787D+02 E-N=-8.432764474980D+02 KE=-4.715051134867D+01 Exact polarizability: 112.805 -0.006 122.737 -7.070 0.002 70.268 Approx polarizability: 87.610 -0.010 117.867 -8.108 0.002 51.678 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 --- -812.1252 -1.2886 -1.2308 -0.0047 0.2770 1.1163 Low frequencies --- 2.3675 60.8625 123.8750 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3332230 16.5295033 8.9829144 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 -- -812.1252 60.8625 123.8750 Red. masses -- 7.0441 4.4894 7.1643 Frc consts -- 2.7373 0.0098 0.0648 IR Inten -- 96.9034 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 2 6 0.25 -0.13 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 3 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 4 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 5 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 6 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 7 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 0.26 0.13 8 8 -0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 9 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 10 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 11 6 -0.32 0.07 -0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 12 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 13 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 14 6 -0.32 -0.07 -0.16 0.09 0.04 -0.12 0.15 -0.06 0.03 15 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.04 -0.04 0.00 16 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 17 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 18 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 19 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 20 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 21 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 22 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 23 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 4 5 6 A A A Frequencies -- 139.2289 167.5070 218.9336 Red. masses -- 8.3681 14.3970 4.4358 Frc consts -- 0.0956 0.2380 0.1253 IR Inten -- 4.1499 0.3661 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 4 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 5 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 6 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 7 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 8 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 11 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 12 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 13 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 14 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 15 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 16 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 17 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 18 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 19 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 20 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 21 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 22 1 -0.24 0.01 -0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.16 23 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 7 8 9 A A A Frequencies -- 234.7736 257.8697 359.4623 Red. masses -- 3.8325 1.9107 3.0030 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3505 0.1316 2.8080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 0.06 2 6 -0.04 0.00 0.02 0.01 -0.01 0.01 0.09 0.00 0.13 3 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 0.09 0.00 0.13 4 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 0.06 5 8 -0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 -0.01 6 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 0.08 0.01 0.12 7 1 -0.04 0.00 0.02 0.04 -0.01 0.01 0.08 -0.01 0.12 8 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 0.03 0.02 -0.03 9 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 0.03 -0.02 -0.03 10 6 -0.13 0.00 -0.16 0.13 0.04 0.04 -0.14 0.00 -0.05 11 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 0.10 -0.03 0.04 12 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 -0.08 0.00 -0.12 13 6 0.22 0.00 0.08 0.07 -0.02 0.05 -0.08 0.00 -0.12 14 6 0.07 0.00 -0.10 0.09 0.03 0.03 0.10 0.03 0.04 15 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 -0.14 0.00 -0.05 16 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 0.23 -0.06 0.12 17 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 -0.20 0.00 -0.24 18 1 -0.23 0.01 -0.05 0.40 0.21 -0.14 -0.33 0.01 0.12 19 1 0.39 0.00 0.22 0.16 -0.03 0.12 -0.20 -0.01 -0.24 20 1 0.09 0.00 -0.13 0.15 0.03 0.02 0.23 0.06 0.12 21 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 -0.33 -0.01 0.12 22 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 -0.20 0.00 -0.24 23 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 -0.20 0.01 -0.24 10 11 12 A A A Frequencies -- 390.6286 446.6081 500.8171 Red. masses -- 11.0345 7.0428 2.1240 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5840 0.0297 0.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 2 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 3 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 4 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 5 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 6 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 7 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 8 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 9 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 10 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 11 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 12 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 13 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 14 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 15 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 16 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 17 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 18 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 19 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 20 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 21 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 22 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 23 1 0.15 0.00 0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 13 14 15 A A A Frequencies -- 554.9204 581.9298 601.5107 Red. masses -- 6.2304 5.5739 5.5635 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4607 0.4706 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 2 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 3 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 4 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 5 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 6 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 7 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 8 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 9 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 10 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 11 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 12 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 13 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 14 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 15 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 16 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 17 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 18 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 19 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 20 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 21 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 22 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 23 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 16 17 18 A A A Frequencies -- 674.2364 698.0948 734.5278 Red. masses -- 6.7828 12.1760 6.0637 Frc consts -- 1.8167 3.4961 1.9276 IR Inten -- 9.2674 0.8741 4.8169 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 2 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 3 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 4 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 5 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 6 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 7 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 8 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 9 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 -0.09 -0.11 -0.02 10 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 12 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 13 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 14 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 15 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 16 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 17 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 20 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 21 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 22 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 -0.06 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 19 20 21 A A A Frequencies -- 771.5496 802.3227 819.7782 Red. masses -- 5.8254 1.1455 1.2139 Frc consts -- 2.0432 0.4344 0.4807 IR Inten -- 7.5781 72.0808 0.3740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 3 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 4 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.23 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 7 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 8 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 11 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 12 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 13 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 14 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 15 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 16 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 17 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 18 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 19 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.03 0.04 20 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 21 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 22 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 23 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.03 0.04 22 23 24 A A A Frequencies -- 877.5729 891.8902 971.0604 Red. masses -- 1.5089 1.1532 1.4849 Frc consts -- 0.6847 0.5405 0.8250 IR Inten -- 1.2857 13.6485 1.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 2 6 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 3 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.06 0.01 0.02 4 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 5 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.02 -0.07 0.02 0.38 -0.09 0.28 0.41 -0.16 0.32 7 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 -0.41 -0.16 -0.32 8 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.02 0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 11 6 0.03 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 12 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 13 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 14 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 15 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 0.07 16 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 -0.18 -0.01 -0.15 17 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 18 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 0.11 0.00 -0.18 19 1 0.05 -0.01 0.15 0.29 0.06 0.28 0.25 0.03 0.13 20 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.17 -0.01 0.15 21 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 22 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 23 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 25 26 27 A A A Frequencies -- 976.7518 984.8413 996.8530 Red. masses -- 1.3221 1.4606 2.0545 Frc consts -- 0.7432 0.8346 1.2029 IR Inten -- 0.0539 2.7353 0.1082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 3 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 4 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 5 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 7 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 8 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 11 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 12 6 0.02 0.01 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 13 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 14 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 15 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 16 1 0.37 -0.06 0.28 0.15 -0.03 0.07 0.34 0.05 0.29 17 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 18 1 -0.03 -0.15 -0.07 0.03 0.01 -0.04 0.08 -0.14 -0.13 19 1 -0.20 0.00 -0.13 0.42 0.04 0.39 0.02 -0.11 0.11 20 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 21 1 -0.03 0.15 -0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 22 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 23 1 -0.21 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 28 29 30 A A A Frequencies -- 1059.1486 1063.8564 1068.9998 Red. masses -- 1.6385 2.0734 2.1180 Frc consts -- 1.0829 1.3826 1.4261 IR Inten -- 0.0555 1.9143 19.0323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 2 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 3 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 4 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 5 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 6 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 7 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 8 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 10 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 11 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 12 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 13 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 14 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 15 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 16 1 0.16 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 17 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 18 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 19 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 20 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 21 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 22 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 23 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 31 32 33 A A A Frequencies -- 1095.9897 1099.5900 1101.8298 Red. masses -- 1.1731 5.1444 1.6995 Frc consts -- 0.8303 3.6648 1.2156 IR Inten -- 3.2128 2.8600 9.3875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 2 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 3 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.03 -0.02 -0.01 4 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 5 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 6 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 7 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 8 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 9 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 10 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 11 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 12 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 13 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 14 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 15 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 16 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 17 1 -0.02 0.03 0.03 0.01 0.00 0.00 0.07 -0.26 -0.12 18 1 0.01 -0.11 -0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 19 1 -0.01 0.00 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 20 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 21 1 0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 22 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 23 1 -0.01 0.00 -0.01 0.02 -0.03 0.02 -0.15 -0.36 0.20 34 35 36 A A A Frequencies -- 1160.6230 1167.5030 1182.3621 Red. masses -- 1.1602 1.1565 1.2250 Frc consts -- 0.9208 0.9287 1.0090 IR Inten -- 1.3474 3.2330 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 6 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 7 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 11 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 12 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 13 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 14 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 15 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 16 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 17 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 18 1 0.09 -0.38 -0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 19 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 20 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 21 1 0.09 0.39 -0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 22 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 23 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 37 38 39 A A A Frequencies -- 1198.7066 1203.0961 1208.2697 Red. masses -- 1.4789 1.5011 2.0248 Frc consts -- 1.2520 1.2801 1.7416 IR Inten -- 92.2370 0.8585 162.4864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 2 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 4 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 5 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 6 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 7 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 8 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 11 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 12 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 13 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 14 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 15 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 16 1 -0.31 -0.01 0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 17 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 18 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 19 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 20 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 21 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 22 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 23 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 40 41 42 A A A Frequencies -- 1242.7648 1304.0028 1335.8955 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2019 0.0537 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 3 6 -0.01 0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.05 0.00 0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 7 1 0.05 0.00 0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 8 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 11 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 12 6 0.02 0.01 -0.02 0.00 0.01 0.00 0.03 0.06 -0.02 13 6 0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 0.02 14 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 15 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 16 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 17 1 -0.06 0.40 0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 18 1 -0.07 0.36 0.22 0.02 0.03 0.00 -0.02 0.22 0.12 19 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 20 1 0.12 0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 21 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 22 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 23 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 43 44 45 A A A Frequencies -- 1391.5403 1401.5552 1409.4368 Red. masses -- 8.1496 1.1166 3.5020 Frc consts -- 9.2977 1.2924 4.0988 IR Inten -- 220.4021 5.3867 1.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 7 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 8 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 11 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 12 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 13 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 14 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 15 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 16 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 17 1 -0.06 0.04 -0.13 0.23 -0.24 0.40 0.05 -0.27 -0.27 18 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.07 -0.19 -0.19 19 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 20 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 21 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 22 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 23 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 46 47 48 A A A Frequencies -- 1415.2125 1442.4005 1470.7132 Red. masses -- 1.1212 2.2875 6.0534 Frc consts -- 1.3230 2.8041 7.7145 IR Inten -- 3.2372 2.8741 95.6477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 5 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.02 0.01 -0.01 0.02 0.00 0.01 -0.37 0.07 0.07 7 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 11 6 0.00 -0.01 0.00 0.02 -0.07 -0.08 0.02 0.06 -0.18 12 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 13 6 0.01 0.01 -0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 14 6 0.00 0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.18 15 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 0.01 0.06 16 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 17 1 -0.23 0.23 -0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 18 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 19 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 20 1 0.00 0.01 0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 21 1 0.35 -0.25 -0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 22 1 -0.23 -0.24 -0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 23 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 49 50 51 A A A Frequencies -- 1544.1416 1665.6970 1691.7684 Red. masses -- 4.5785 9.5869 8.3909 Frc consts -- 6.4321 15.6719 14.1495 IR Inten -- 1.9102 14.3478 17.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 3 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 7 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 11 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 12 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 13 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 14 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 15 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 16 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 17 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 18 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 19 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 20 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 21 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 22 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 23 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 52 53 54 A A A Frequencies -- 2098.6437 2176.0208 2980.7203 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1405 35.9076 5.6898 IR Inten -- 632.3517 202.3191 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 7 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 8 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 16 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 18 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 22 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 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 -- 3003.3953 3071.9350 3073.1718 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1003 11.7130 4.7071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 11 6 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 6 0.00 0.00 0.00 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 6 0.06 0.00 0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.38 -0.16 0.14 0.50 0.18 -0.13 0.50 0.18 -0.13 18 1 -0.34 0.19 -0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 0.30 0.14 0.30 22 1 -0.38 0.16 0.13 0.51 -0.18 -0.14 -0.49 0.17 0.13 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 -- 3165.1820 3166.3501 3186.6530 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4457 IR Inten -- 57.7033 4.6779 32.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 13 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 14 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.69 0.07 0.10 0.67 0.07 0.02 0.11 0.01 17 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 20 1 -0.10 0.68 -0.07 0.10 -0.69 0.07 -0.02 0.11 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 61 62 63 A A A Frequencies -- 3196.8533 3224.4896 3230.5861 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2436 46.3287 82.8340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.02 -0.02 -0.24 0.42 0.52 -0.23 0.41 0.52 7 1 0.01 0.02 -0.02 0.24 0.41 -0.52 -0.24 -0.42 0.52 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.213992048.756512671.94807 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22007 0.88090 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.3 (Joules/Mol) 116.27781 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.23 200.32 241.00 315.00 (Kelvin) 337.79 371.02 517.19 562.03 642.57 720.56 798.41 837.27 865.44 970.07 1004.40 1056.82 1110.09 1154.36 1179.48 1262.63 1283.23 1397.14 1405.33 1416.97 1434.25 1523.88 1530.65 1538.05 1576.88 1582.06 1585.29 1669.88 1679.77 1701.15 1724.67 1730.98 1738.43 1788.06 1876.17 1922.05 2002.11 2016.52 2027.86 2036.17 2075.29 2116.03 2221.67 2396.56 2434.07 3019.48 3130.80 4288.59 4321.21 4419.82 4421.60 4553.99 4555.67 4584.88 4599.55 4639.32 4648.09 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165037D-68 -68.782420 -158.377375 Total V=0 0.281646D+17 16.449704 37.876842 Vib (Bot) 0.173478D-82 -82.760757 -190.563685 Vib (Bot) 1 0.339260D+01 0.530532 1.221595 Vib (Bot) 2 0.164820D+01 0.217011 0.499686 Vib (Bot) 3 0.146075D+01 0.164574 0.378947 Vib (Bot) 4 0.120406D+01 0.080649 0.185701 Vib (Bot) 5 0.903890D+00 -0.043884 -0.101047 Vib (Bot) 6 0.837162D+00 -0.077191 -0.177738 Vib (Bot) 7 0.754003D+00 -0.122627 -0.282359 Vib (Bot) 8 0.510085D+00 -0.292358 -0.673178 Vib (Bot) 9 0.459389D+00 -0.337820 -0.777859 Vib (Bot) 10 0.385032D+00 -0.414503 -0.954429 Vib (Bot) 11 0.327932D+00 -0.484216 -1.114949 Vib (Bot) 12 0.281465D+00 -0.550576 -1.267749 Vib (Bot) 13 0.261350D+00 -0.582777 -1.341893 Vib (Bot) 14 0.247855D+00 -0.605801 -1.394909 Vib (V=0) 0.296051D+03 2.471367 5.690532 Vib (V=0) 1 0.392924D+01 0.594309 1.368447 Vib (V=0) 2 0.222238D+01 0.346817 0.798576 Vib (V=0) 3 0.204395D+01 0.310470 0.714883 Vib (V=0) 4 0.180375D+01 0.256177 0.589868 Vib (V=0) 5 0.153297D+01 0.185532 0.427204 Vib (V=0) 6 0.147511D+01 0.168824 0.388733 Vib (V=0) 7 0.140472D+01 0.147590 0.339839 Vib (V=0) 8 0.121427D+01 0.084316 0.194146 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113107D+01 0.053490 0.123164 Vib (V=0) 11 0.109795D+01 0.040581 0.093441 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101864D+07 6.008021 13.833980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003627 -0.000000799 0.000009192 2 6 0.000010295 -0.000012509 -0.000013028 3 6 -0.000001286 0.000014619 0.000006468 4 6 0.000005562 -0.000002453 -0.000006104 5 8 0.000001823 0.000000482 -0.000000971 6 1 0.000003568 -0.000001000 0.000000717 7 1 -0.000014286 -0.000000651 0.000010616 8 8 -0.000000917 0.000001191 0.000000503 9 8 0.000001249 -0.000000703 -0.000003107 10 6 -0.000008026 0.000001218 -0.000000885 11 6 -0.000009659 0.000002224 0.000003929 12 6 0.000005763 0.000011455 0.000004003 13 6 0.000010179 -0.000011334 -0.000006749 14 6 0.000002123 -0.000002000 -0.000007935 15 6 -0.000000582 -0.000001081 0.000003423 16 1 -0.000004357 -0.000002753 -0.000001454 17 1 0.000001338 -0.000003853 -0.000002012 18 1 0.000003165 0.000003723 0.000001403 19 1 -0.000004027 -0.000000556 0.000003997 20 1 0.000007267 0.000002983 -0.000005800 21 1 -0.000001453 0.000002304 -0.000000697 22 1 -0.000002759 -0.000000930 0.000002847 23 1 -0.000001353 0.000000422 0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014619 RMS 0.000005605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015235 RMS 0.000004012 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 --- -0.07109 0.00235 0.00689 0.00884 0.00949 Eigenvalues --- 0.01235 0.01375 0.01433 0.02010 0.02155 Eigenvalues --- 0.02560 0.02766 0.03565 0.03717 0.03773 Eigenvalues --- 0.03902 0.04027 0.04228 0.04653 0.04857 Eigenvalues --- 0.05504 0.06677 0.07563 0.07918 0.08133 Eigenvalues --- 0.08432 0.08693 0.09849 0.10222 0.10880 Eigenvalues --- 0.11189 0.11337 0.12804 0.15072 0.17007 Eigenvalues --- 0.18362 0.19960 0.20685 0.29011 0.31120 Eigenvalues --- 0.31525 0.31884 0.32316 0.32965 0.33667 Eigenvalues --- 0.35332 0.35467 0.35791 0.36064 0.36790 Eigenvalues --- 0.37597 0.39030 0.40616 0.42059 0.42730 Eigenvalues --- 0.44642 0.46793 0.50781 0.59003 0.66358 Eigenvalues --- 0.72431 1.17548 1.18686 Eigenvectors required to have negative eigenvalues: R6 R9 D11 R4 D10 1 0.57671 0.56006 0.15155 -0.14892 -0.14486 R20 R16 R18 D2 D60 1 -0.13255 -0.13143 0.12965 -0.12246 -0.12212 Angle between quadratic step and forces= 69.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019729 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R2 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66474 -0.00002 0.00000 -0.00002 -0.00002 2.66472 R5 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R6 4.10116 0.00001 0.00000 0.00029 0.00029 4.10145 R7 2.81226 0.00000 0.00000 0.00002 0.00002 2.81227 R8 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R9 4.10187 -0.00001 0.00000 -0.00041 -0.00041 4.10145 R10 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R13 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R14 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R15 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R16 2.63500 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R17 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R18 2.63949 0.00001 0.00000 0.00001 0.00001 2.63950 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R21 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.81523 0.00001 0.00000 0.00002 0.00002 2.81524 R23 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 A1 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A4 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A5 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A6 1.73805 0.00001 0.00000 0.00011 0.00011 1.73816 A7 2.19874 0.00000 0.00000 0.00004 0.00004 2.19878 A8 1.87529 -0.00001 0.00000 -0.00013 -0.00013 1.87516 A9 1.56426 0.00000 0.00000 -0.00003 -0.00003 1.56423 A10 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A11 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A12 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A13 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A14 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A15 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A16 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A17 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A18 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A19 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A20 1.92035 0.00000 0.00000 -0.00004 -0.00004 1.92031 A21 1.90509 0.00000 0.00000 0.00004 0.00004 1.90514 A22 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A23 1.74197 0.00001 0.00000 -0.00014 -0.00014 1.74184 A24 1.61851 -0.00001 0.00000 0.00001 0.00001 1.61852 A25 1.70259 0.00000 0.00000 0.00004 0.00004 1.70263 A26 2.08903 0.00000 0.00000 0.00004 0.00004 2.08907 A27 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A28 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A29 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A30 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A31 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A32 2.06155 0.00000 0.00000 -0.00003 -0.00003 2.06152 A33 2.10126 0.00000 0.00000 0.00002 0.00002 2.10129 A34 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A35 2.08915 0.00000 0.00000 -0.00008 -0.00008 2.08907 A36 2.10279 0.00000 0.00000 0.00003 0.00003 2.10281 A37 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A38 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A39 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A40 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A42 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A43 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 D1 -0.00998 0.00000 0.00000 0.00006 0.00006 -0.00992 D2 -2.68157 0.00000 0.00000 -0.00002 -0.00002 -2.68159 D3 1.93928 0.00000 0.00000 -0.00004 -0.00004 1.93924 D4 3.12878 0.00000 0.00000 -0.00003 -0.00003 3.12875 D5 0.45719 0.00000 0.00000 -0.00010 -0.00010 0.45709 D6 -1.20514 -0.00001 0.00000 -0.00013 -0.00013 -1.20527 D7 0.01616 0.00000 0.00000 -0.00003 -0.00003 0.01613 D8 -3.12319 0.00000 0.00000 0.00003 0.00003 -3.12316 D9 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D10 -2.63787 -0.00001 0.00000 -0.00010 -0.00010 -2.63797 D11 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 -1.85293 -0.00001 0.00000 -0.00013 -0.00013 -1.85306 D14 1.79233 -0.00001 0.00000 -0.00017 -0.00017 1.79216 D15 -0.87139 0.00000 0.00000 0.00006 0.00006 -0.87134 D16 -2.97914 0.00000 0.00000 0.00003 0.00003 -2.97911 D17 1.18797 0.00000 0.00000 0.00007 0.00007 1.18804 D18 1.07155 0.00000 0.00000 0.00006 0.00006 1.07162 D19 -1.03619 0.00000 0.00000 0.00004 0.00004 -1.03615 D20 3.13092 0.00000 0.00000 0.00007 0.00007 3.13099 D21 -2.98001 0.00000 0.00000 0.00006 0.00006 -2.97995 D22 1.19543 0.00000 0.00000 0.00004 0.00004 1.19547 D23 -0.92065 0.00000 0.00000 0.00007 0.00007 -0.92058 D24 0.00989 0.00000 0.00000 0.00004 0.00004 0.00992 D25 -3.12874 0.00000 0.00000 -0.00001 -0.00001 -3.12875 D26 2.68151 0.00000 0.00000 0.00007 0.00007 2.68159 D27 -0.45711 0.00000 0.00000 0.00003 0.00003 -0.45709 D28 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D29 3.12312 0.00000 0.00000 0.00003 0.00003 3.12316 D30 -1.15151 0.00000 0.00000 -0.00029 -0.00029 -1.15180 D31 0.57420 0.00000 0.00000 -0.00035 -0.00035 0.57385 D32 -2.95642 0.00000 0.00000 -0.00027 -0.00027 -2.95669 D33 1.01200 0.00000 0.00000 -0.00035 -0.00035 1.01165 D34 2.73771 0.00000 0.00000 -0.00041 -0.00041 2.73730 D35 -0.79290 0.00000 0.00000 -0.00034 -0.00034 -0.79324 D36 3.02516 0.00000 0.00000 -0.00037 -0.00037 3.02479 D37 -1.53231 0.00000 0.00000 -0.00043 -0.00043 -1.53274 D38 1.22026 0.00000 0.00000 -0.00035 -0.00035 1.21990 D39 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D40 -2.08893 0.00000 0.00000 0.00055 0.00055 -2.08838 D41 2.16503 0.00000 0.00000 0.00051 0.00051 2.16554 D42 -2.16610 0.00000 0.00000 0.00056 0.00056 -2.16554 D43 2.02867 0.00000 0.00000 0.00060 0.00060 2.02927 D44 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D45 2.08778 0.00000 0.00000 0.00060 0.00060 2.08838 D46 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D47 -2.02986 0.00000 0.00000 0.00059 0.00059 -2.02927 D48 1.19653 0.00000 0.00000 -0.00011 -0.00011 1.19642 D49 -1.77589 0.00000 0.00000 -0.00016 -0.00016 -1.77605 D50 -0.59972 0.00000 0.00000 0.00004 0.00004 -0.59968 D51 2.71106 0.00000 0.00000 -0.00001 -0.00001 2.71104 D52 2.94910 0.00000 0.00000 -0.00006 -0.00006 2.94904 D53 -0.02331 0.00000 0.00000 -0.00011 -0.00011 -0.02342 D54 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D55 -2.97305 0.00000 0.00000 -0.00007 -0.00007 -2.97312 D56 2.97302 0.00000 0.00000 0.00010 0.00010 2.97312 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 0.59953 0.00000 0.00000 0.00015 0.00015 0.59968 D59 -2.94912 0.00000 0.00000 0.00007 0.00007 -2.94904 D60 -2.71132 0.00000 0.00000 0.00027 0.00027 -2.71104 D61 0.02322 0.00001 0.00000 0.00020 0.00020 0.02342 D62 -0.57340 0.00000 0.00000 -0.00045 -0.00045 -0.57385 D63 1.53323 0.00000 0.00000 -0.00048 -0.00048 1.53274 D64 -2.73685 0.00000 0.00000 -0.00045 -0.00045 -2.73730 D65 2.95707 0.00000 0.00000 -0.00038 -0.00038 2.95669 D66 -1.21949 0.00000 0.00000 -0.00042 -0.00042 -1.21991 D67 0.79362 0.00000 0.00000 -0.00038 -0.00038 0.79324 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.954697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1702 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(3,14) 2.1706 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4096 -DE/DX = 0.0 ! ! R11 R(4,8) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4898 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5221 -DE/DX = 0.0 ! ! R14 R(10,17) 1.124 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1262 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1023 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3968 -DE/DX = 0.0 ! ! R19 R(12,23) 1.0995 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3944 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0995 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4898 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1023 -DE/DX = 0.0 ! ! R24 R(15,21) 1.1262 -DE/DX = 0.0 ! ! R25 R(15,22) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0507 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.8496 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.0996 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9861 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4107 -DE/DX = 0.0 ! ! A6 A(1,2,11) 99.5829 -DE/DX = 0.0 ! ! A7 A(3,2,6) 125.9784 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.4463 -DE/DX = 0.0 ! ! A9 A(6,2,11) 89.6255 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9861 -DE/DX = 0.0 ! ! A11 A(2,3,7) 125.9811 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.4088 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.051 -DE/DX = 0.0 ! ! A14 A(3,4,8) 134.8503 -DE/DX = 0.0 ! ! A15 A(5,4,8) 116.0985 -DE/DX = 0.0 ! ! A16 A(1,5,4) 107.9173 -DE/DX = 0.0 ! ! A17 A(11,10,15) 113.5175 -DE/DX = 0.0 ! ! A18 A(11,10,17) 110.2464 -DE/DX = 0.0 ! ! A19 A(11,10,18) 107.3127 -DE/DX = 0.0 ! ! A20 A(15,10,17) 110.028 -DE/DX = 0.0 ! ! A21 A(15,10,18) 109.1538 -DE/DX = 0.0 ! ! A22 A(17,10,18) 106.2871 -DE/DX = 0.0 ! ! A23 A(2,11,10) 99.8077 -DE/DX = 0.0 ! ! A24 A(2,11,12) 92.7339 -DE/DX = 0.0 ! ! A25 A(2,11,16) 97.5514 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.6923 -DE/DX = 0.0 ! ! A27 A(10,11,16) 115.8555 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.4846 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.1153 -DE/DX = 0.0 ! ! A30 A(11,12,23) 120.7682 -DE/DX = 0.0 ! ! A31 A(13,12,23) 120.3951 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.118 -DE/DX = 0.0 ! ! A33 A(12,13,19) 120.3935 -DE/DX = 0.0 ! ! A34 A(14,13,19) 120.7666 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.6997 -DE/DX = 0.0 ! ! A36 A(13,14,20) 120.4808 -DE/DX = 0.0 ! ! A37 A(15,14,20) 115.8555 -DE/DX = 0.0 ! ! A38 A(10,15,14) 113.5179 -DE/DX = 0.0 ! ! A39 A(10,15,21) 109.1572 -DE/DX = 0.0 ! ! A40 A(10,15,22) 110.0252 -DE/DX = 0.0 ! ! A41 A(14,15,21) 107.3156 -DE/DX = 0.0 ! ! A42 A(14,15,22) 110.2463 -DE/DX = 0.0 ! ! A43 A(21,15,22) 106.2833 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5718 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -153.6426 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) 111.1127 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 179.2658 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 26.195 -DE/DX = 0.0 ! ! D6 D(9,1,2,11) -69.0497 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.9262 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -178.9456 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -151.1387 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 151.1444 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.0025 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -106.1652 -DE/DX = 0.0 ! ! D14 D(11,2,3,7) 102.6929 -DE/DX = 0.0 ! ! D15 D(1,2,11,10) -49.9271 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) -170.692 -DE/DX = 0.0 ! ! D17 D(1,2,11,16) 68.0656 -DE/DX = 0.0 ! ! D18 D(3,2,11,10) 61.3955 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) -59.3694 -DE/DX = 0.0 ! ! D20 D(3,2,11,16) 179.3883 -DE/DX = 0.0 ! ! D21 D(6,2,11,10) -170.742 -DE/DX = 0.0 ! ! D22 D(6,2,11,12) 68.493 -DE/DX = 0.0 ! ! D23 D(6,2,11,16) -52.7493 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.5665 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -179.2636 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) 153.6394 -DE/DX = 0.0 ! ! D27 D(7,3,4,8) -26.1907 -DE/DX = 0.0 ! ! D28 D(3,4,5,1) -0.9242 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 178.9417 -DE/DX = 0.0 ! ! D30 D(15,10,11,2) -65.9768 -DE/DX = 0.0 ! ! D31 D(15,10,11,12) 32.899 -DE/DX = 0.0 ! ! D32 D(15,10,11,16) -169.3902 -DE/DX = 0.0 ! ! D33 D(17,10,11,2) 57.9833 -DE/DX = 0.0 ! ! D34 D(17,10,11,12) 156.8591 -DE/DX = 0.0 ! ! D35 D(17,10,11,16) -45.4301 -DE/DX = 0.0 ! ! D36 D(18,10,11,2) 173.329 -DE/DX = 0.0 ! ! D37 D(18,10,11,12) -87.7952 -DE/DX = 0.0 ! ! D38 D(18,10,11,16) 69.9156 -DE/DX = 0.0 ! ! D39 D(11,10,15,14) -0.0298 -DE/DX = 0.0 ! ! D40 D(11,10,15,21) -119.687 -DE/DX = 0.0 ! ! D41 D(11,10,15,22) 124.0468 -DE/DX = 0.0 ! ! D42 D(17,10,15,14) -124.1086 -DE/DX = 0.0 ! ! D43 D(17,10,15,21) 116.2342 -DE/DX = 0.0 ! ! D44 D(17,10,15,22) -0.0319 -DE/DX = 0.0 ! ! D45 D(18,10,15,14) 119.621 -DE/DX = 0.0 ! ! D46 D(18,10,15,21) -0.0362 -DE/DX = 0.0 ! ! D47 D(18,10,15,22) -116.3023 -DE/DX = 0.0 ! ! D48 D(2,11,12,13) 68.556 -DE/DX = 0.0 ! ! D49 D(2,11,12,23) -101.7508 -DE/DX = 0.0 ! ! D50 D(10,11,12,13) -34.3612 -DE/DX = 0.0 ! ! D51 D(10,11,12,23) 155.3321 -DE/DX = 0.0 ! ! D52 D(16,11,12,13) 168.9712 -DE/DX = 0.0 ! ! D53 D(16,11,12,23) -1.3355 -DE/DX = 0.0 ! ! D54 D(11,12,13,14) -0.0029 -DE/DX = 0.0 ! ! D55 D(11,12,13,19) -170.3429 -DE/DX = 0.0 ! ! D56 D(23,12,13,14) 170.3414 -DE/DX = 0.0 ! ! D57 D(23,12,13,19) 0.0014 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 34.3507 -DE/DX = 0.0 ! ! D59 D(12,13,14,20) -168.972 -DE/DX = 0.0 ! ! D60 D(19,13,14,15) -155.3469 -DE/DX = 0.0 ! ! D61 D(19,13,14,20) 1.3304 -DE/DX = 0.0 ! ! D62 D(13,14,15,10) -32.8531 -DE/DX = 0.0 ! ! D63 D(13,14,15,21) 87.8475 -DE/DX = 0.0 ! ! D64 D(13,14,15,22) -156.8097 -DE/DX = 0.0 ! ! D65 D(20,14,15,10) 169.4277 -DE/DX = 0.0 ! ! D66 D(20,14,15,21) -69.8716 -DE/DX = 0.0 ! ! D67 D(20,14,15,22) 45.4711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RAM1|ZDO|C10H10O3|SHP13|19-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,1.4455513255,1.1041692561,-0.238850899|C,0.30 44860413,0.6924312307,-1.1009206255|C,0.2712968451,-0.7172858874,-1.09 4843541|C,1.3918395478,-1.1748160772,-0.2289709711|O,2.0695373775,-0.0 484278164,0.2800076336|H,-0.036724346,1.3390207607,-1.9128564601|H,-0. 1000785033,-1.3541105407,-1.9012273199|O,1.8264303617,-2.2628385404,0. 1131503362|O,1.9309196231,2.1734499387,0.093961437|C,-0.9571512128,0.7 893432937,1.4347718362|C,-1.3448385683,1.3874051534,0.1265537785|C,-2. 2944337197,0.7490908482,-0.670397861|C,-2.3275438988,-0.6472599677,-0. 6641940467|C,-1.4090989045,-1.3228112553,0.1385157425|C,-0.9928511186, -0.7323007418,1.4413611488|H,-1.1600751985,2.4687001422,0.0187151606|H ,0.0616282053,1.1518318888,1.7415293088|H,-1.6771439117,1.1791909793,2 .2080031885|H,-2.9473549802,-1.192223191,-1.3906425391|H,-1.2759200991 ,-2.4125636516,0.0402372878|H,-1.7296732875,-1.0813191461,2.2182348677 |H,0.0080673351,-1.1394563942,1.7508967326|H,-2.8878768035,1.316372148 ,-1.4017588053||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD= 9.644e-010|RMSF=5.605e-006|ZeroPoint=0.1853005|Thermal=0.195301|Dipole =-2.0719497,0.0458954,-0.7045366|DipoleDeriv=1.1491487,0.1101204,0.113 5962,0.4039192,1.9018027,-0.0914113,0.6608733,0.0577117,0.4137119,-0.1 2447,-0.2604238,-0.1486594,-0.6651144,-0.199601,0.2743769,-0.3477083,- 0.0082648,-0.0834851,-0.0819327,0.2534651,-0.163335,0.6564358,-0.24530 7,-0.2657884,-0.352551,0.0260014,-0.0814802,1.1271806,-0.0726883,0.118 1403,-0.3615978,1.9243172,0.0729609,0.6607579,-0.1019185,0.4136254,-0. 5829869,-0.0218604,-0.1776423,-0.0223428,-1.4771692,0.0088765,-0.25238 97,0.0106304,-0.3985854,-0.0095012,-0.0061433,0.0515229,0.0035162,0.13 29785,-0.0958111,-0.0052856,-0.0954636,0.1598223,-0.0090309,0.0133823, 0.055899,0.003158,0.1342157,0.0935321,-0.0008668,0.0958223,0.1582227,- 0.5971599,0.3040544,-0.0825258,0.3768486,-1.1920899,0.02243,-0.246162, 0.2346755,-0.365254,-0.6305291,-0.3312337,-0.0805825,-0.4055257,-1.160 6951,-0.0115553,-0.2533694,-0.2158715,-0.3631599,-0.0171947,0.0109807, -0.0021497,-0.0314443,-0.0855747,-0.0327032,-0.0389943,-0.0638106,-0.0 866705,-0.5230379,0.1039172,0.2290681,-0.0610781,-0.0284882,0.0306404, -0.1462842,0.1836882,0.1926657,0.0495075,0.0833475,-0.0423538,0.461674 3,-0.200259,-0.2475051,0.2575244,-0.1878102,-0.3201571,0.0231537,-0.09 39367,-0.029898,-0.4696895,-0.1707637,0.2480053,0.2701753,0.1742895,-0 .3240152,-0.5231875,-0.078884,0.2281189,0.083171,-0.029365,-0.0395292, -0.1555141,-0.1746992,0.1947753,-0.0165113,-0.0141684,-0.000489,0.0277 44,-0.0855186,0.0328091,-0.0362061,0.0656173,-0.0876597,0.0669007,0.03 12286,-0.0157738,-0.0290569,0.1961233,0.0241177,-0.014027,-0.0090794,0 .0321337,0.0696487,0.0146126,0.0136018,0.0144838,0.0418665,0.0203783,0 .0215789,0.0244467,0.0598557,0.0563478,-0.016204,-0.0275055,-0.0127856 ,0.0619851,0.0419751,-0.0236086,0.0026909,0.0560461,0.193439,0.0564241 ,-0.0021204,0.0687912,0.088518,0.0397728,0.0100277,0.0343464,0.1399661 ,0.066987,-0.0252544,-0.0166623,0.0350584,0.1958048,-0.0248067,-0.0138 35,0.0083123,0.0322542,0.0577379,0.0161414,-0.0295841,0.0127966,0.0602 529,-0.0406842,-0.0237941,-0.0016499,0.056476,0.0682404,-0.0157407,0.0 127319,-0.0155385,0.0428793,-0.0208741,0.0205195,-0.0252686,0.0602323, 0.1873096,-0.0611395,-0.0034786,-0.0734266,0.0940351,-0.0392044,0.0090 542,-0.0343933,0.1406166|Polar=112.7794346,0.260733,122.7296552,7.1581 582,-0.3986033,70.3007624|HyperPolar=616.82992,-18.610527,-54.2601523, 3.8594236,-314.8835721,8.0702971,-2.6889617,108.3322957,-3.0367992,-11 5.3842028|PG=C01 [X(C10H10O3)]|NImag=1||0.54725085,0.33919208,1.170679 03,0.27547267,0.22099018,0.38077509,-0.17195874,-0.04971267,-0.0808388 6,0.35000010,-0.04319970,-0.06486808,-0.00926189,0.03837575,0.70288755 ,-0.09247063,-0.03410072,-0.13949017,0.27148506,-0.17782780,0.42876532 ,-0.02145008,-0.04274639,-0.03165802,-0.08137257,0.04674490,0.02322232 ,0.34728351,-0.04002375,-0.05664528,-0.04633701,-0.06014114,-0.3696541 1,0.05698647,-0.01913904,0.70859529,-0.01887601,-0.02895960,0.00040106 ,0.02103164,-0.05563244,-0.09203071,0.27972530,0.16242435,0.42587477,0 .03484017,-0.02877104,0.03302018,-0.01765035,0.03805381,-0.01781350,-0 .16739264,0.04723126,-0.09117232,0.51684776,0.02002279,-0.15663289,0.0 2205466,0.04066322,-0.05978768,0.03032911,0.05384939,-0.06903819,0.037 80441,-0.30614580,1.19706320,0.03177191,-0.02204616,0.02043223,-0.0297 9728,0.04829724,-0.00026231,-0.08077479,0.01244024,-0.13990869,0.26738 945,-0.24070999,0.38477078,-0.14533225,0.10393720,-0.07625930,-0.03969 140,0.02872719,-0.04526643,-0.04246871,-0.02749944,-0.04598246,-0.1544 3497,-0.10433970,-0.07861818,0.35238199,0.08882836,-0.14826325,0.07123 694,0.03151128,-0.00788493,0.02141972,-0.03026825,-0.00541030,-0.01938 376,-0.08923062,-0.14045952,-0.06727324,0.00590868,0.55938127,-0.07578 971,0.08544423,-0.11013293,-0.04369520,0.01666000,-0.01961486,-0.04416 730,-0.01470122,-0.01930337,-0.07894730,-0.08148773,-0.10880278,0.2391 4894,-0.00707462,0.22904586,-0.01004915,0.00851200,-0.02046843,-0.0496 6773,0.03830970,-0.07460599,0.00954504,0.01223454,-0.00406799,0.001514 35,-0.00212754,-0.00227414,-0.00277456,0.00176495,-0.00162530,0.070954 46,0.00091794,0.00737598,-0.00372671,0.05091932,-0.13420267,0.12873726 ,0.00774840,-0.02918671,0.02236882,-0.00154924,-0.00387658,0.00021976, -0.00277044,0.00153310,-0.00132908,-0.05870761,0.15899162,-0.01178385, 0.00827589,-0.01556920,-0.08248675,0.14089653,-0.18972435,-0.00315590, -0.00368413,0.00538888,-0.00374878,-0.00140453,-0.00029670,-0.00139772 ,0.00127577,-0.00033259,0.08299538,-0.14402914,0.21790389,0.00167283,0 .00184638,-0.00230018,0.00852124,-0.01405483,-0.00499657,-0.05408292,- 0.04281423,-0.08023508,-0.01045902,-0.00784656,-0.02020496,-0.00271840 ,-0.00157945,-0.00154675,-0.00124428,0.00041724,0.00105793,0.07668833, 0.00125508,-0.00402416,-0.00008056,-0.00955300,-0.02831822,-0.02185948 ,-0.05549048,-0.13210118,-0.12558194,-0.00018028,0.00775363,0.00448435 ,0.00295829,0.00147740,0.00138772,-0.00034136,0.00017433,0.00034340,0. 06338689,0.15571425,-0.00368877,0.00161192,-0.00030764,-0.00289653,0.0 0412179,0.00554614,-0.08856708,-0.13735206,-0.18743542,-0.01216379,-0. 00791418,-0.01553691,-0.00148157,-0.00122362,-0.00033367,0.00104334,-0 .00039638,-0.00025021,0.08917927,0.14050154,0.21543551,-0.00172233,-0. 00134746,-0.00419935,-0.00224073,-0.00006144,-0.00332797,-0.01276800,0 .03445908,-0.02134257,-0.18489987,0.30768521,-0.10303354,0.01744360,-0 .00424826,0.00479045,-0.00005025,0.00083444,0.00086751,-0.00060362,0.0 0090009,0.00006840,0.18514167,-0.01687971,0.01573950,-0.01448258,0.001 31339,0.00481452,0.00417792,0.02323279,-0.02876658,0.01729311,0.326268 50,-0.79040812,0.25661972,-0.00053903,-0.13189012,0.00183934,0.0005747 6,-0.00010196,-0.00043468,0.00018870,-0.00142926,0.00010535,-0.3386494 1,0.94280364,-0.00397471,-0.00091136,0.00111610,-0.00044573,-0.0036818 4,-0.00323290,-0.02192462,0.03086725,-0.00107695,-0.10263166,0.2400710 2,-0.13347338,0.00509098,-0.00143906,0.01479018,0.00028436,0.00039574, 0.00029200,0.00023127,-0.00020096,0.00056407,0.12499017,-0.26535714,0. 12063944,-0.21608113,-0.33576752,-0.11208236,-0.01552577,-0.03527689,- 0.02182597,-0.00228582,0.00036509,-0.00352356,-0.00082808,0.00209734,- 0.00353116,0.01734004,-0.00274300,0.00472146,-0.00065651,-0.00093610,0 .00007167,-0.00011632,-0.00082599,0.00089409,0.00066255,0.00065768,0.0 0099210,0.21870665,-0.35434408,-0.76342675,-0.24598337,-0.02405689,-0. 02641239,-0.01604464,-0.00098489,0.00485305,-0.00408572,0.01763047,0.0 1497954,0.01454129,-0.00645099,-0.13178239,-0.00079289,-0.00022346,-0. 00137532,-0.00009138,-0.00057163,-0.00003575,0.00039600,-0.00111374,-0 .00920170,-0.00093478,0.37398530,0.91370807,-0.11074389,-0.22947554,-0 .12928080,-0.02314059,-0.02957279,-0.00067062,-0.00026507,0.00362714,- 0.00322827,-0.00407900,0.00097709,0.00098274,0.00520790,0.00246504,0.0 1478492,0.00024274,0.00020668,0.00056333,0.00027066,-0.00040574,0.0002 9175,0.00104447,0.00096655,0.00001008,0.13409559,0.25226245,0.11617070 ,-0.00035594,-0.00022727,0.00080426,-0.00744045,0.00740613,0.01063488, -0.00353705,-0.00705519,0.00453142,-0.00059300,0.00080010,-0.00157001, -0.00089276,0.00058069,0.00079317,0.00027050,-0.00002782,-0.00035709,0 .00071524,0.00020443,-0.00050191,-0.00000733,-0.00029850,0.00047772,-0 .00090153,-0.00039927,0.00074925,0.52993428,-0.00126908,-0.00031759,0. 00007477,0.00113799,0.00026884,-0.00149601,0.00053958,0.00084755,-0.00 094241,0.00050764,-0.00009880,-0.00007665,0.00027552,-0.00018421,-0.00 008644,0.00020851,-0.00017370,-0.00005888,-0.00012367,-0.00007415,0.00 006945,0.00005863,-0.00001778,0.00003597,-0.00020562,0.00043546,0.0003 1057,0.00188272,0.56605376,0.00023426,-0.00012600,0.00024492,0.0114832 4,-0.00804909,-0.01466541,0.00353214,0.00612457,-0.00397034,0.00010234 ,-0.00041999,0.00106293,0.00053755,-0.00017417,-0.00026811,-0.00048361 ,0.00002329,0.00040267,-0.00068889,-0.00020337,0.00046882,0.00008488,0 .00017599,-0.00018201,0.00035597,0.00024326,-0.00009705,0.03964163,-0. 01690298,0.56887118,-0.02013493,0.00415691,0.00805218,0.07240772,-0.10 251243,-0.05937648,0.04740152,0.09730357,-0.04699425,0.00165832,-0.004 01095,0.01816073,0.00207257,-0.00452588,-0.00275074,-0.01539547,0.0027 2315,0.01706683,-0.00959205,-0.00287263,0.00673141,-0.00062295,0.00342 999,-0.00367002,0.00030451,-0.00141901,-0.00203212,-0.06648428,0.02043 923,-0.06573942,0.28812514,0.00282390,0.00189296,0.00256163,-0.0032767 9,-0.01096425,0.00130874,0.00471772,-0.00664681,-0.00442659,0.00005212 ,-0.00180544,-0.00006522,0.00016947,0.00082183,-0.00030489,-0.00023251 ,0.00129538,0.00003341,0.00041084,-0.00045448,-0.00014979,-0.00000746, 0.00050625,-0.00005379,-0.00085268,-0.00126447,-0.00049951,0.02544855, -0.10679114,0.08393364,0.17547224,0.67481221,0.00611869,0.00332687,0.0 0702099,-0.01237156,0.01313923,-0.00420428,-0.00338781,-0.01420300,0.0 0436805,-0.00019375,-0.00024520,-0.00111213,-0.00039008,0.00105925,-0. 00116812,0.01007834,-0.00013042,-0.01207655,0.00133460,0.00019554,-0.0 0086289,-0.00035544,0.00029333,-0.00016704,-0.00094705,-0.00244354,-0. 00165017,-0.05441165,0.08020267,-0.23559403,0.27976486,-0.00147879,0.5 7240428,0.00049460,-0.00102142,-0.00548000,-0.04900908,0.04319803,0.03 078837,-0.03032705,-0.03344942,0.01878116,0.00201185,0.00234321,-0.003 06448,-0.00093406,-0.00106038,0.00066090,0.00215379,-0.00182013,-0.002 00628,0.00382245,0.00070552,-0.00337808,-0.00011145,-0.00126431,0.0009 0654,0.00004958,0.00079314,0.00119425,-0.01875949,0.00024087,-0.024227 11,-0.19805978,-0.14023265,-0.17954848,0.46469374,0.00396369,-0.005711 05,-0.00881391,-0.05591241,0.07678203,0.04436443,-0.04575823,-0.073529 92,0.04207326,0.00182837,0.00349254,-0.01218031,-0.00154427,0.00182392 ,0.00210997,0.00740870,-0.00221576,-0.00656000,0.00755726,0.00204462,- 0.00605094,0.00028548,-0.00250594,0.00284800,-0.00000739,0.00298507,0. 00242946,-0.00704484,0.01408239,0.00628703,-0.01902075,-0.15642079,-0. 10318457,0.01205621,0.75631500,0.00113525,-0.00299587,-0.00528393,-0.0 2127793,0.03344611,0.02000032,-0.01690580,-0.03058308,0.01699681,0.000 19058,0.00158953,-0.00561815,-0.00054434,0.00083528,0.00141146,0.00553 622,-0.00087812,-0.00375821,0.00284684,0.00088543,-0.00229627,0.000351 11,-0.00132492,0.00147779,0.00019959,0.00162483,0.00145848,-0.03778744 ,-0.00592926,-0.03723671,-0.12722955,-0.11085429,-0.20905368,0.2999256 7,-0.03569661,0.46587775,0.00181781,-0.00228328,-0.00246799,-0.0266825 4,0.03137295,0.01650886,-0.04808232,-0.03702745,0.02897213,0.00034026, 0.00069248,-0.00506089,-0.00080500,0.00118714,0.00055029,0.00342680,-0 .00079688,-0.00308221,0.00188635,0.00161024,-0.00171181,0.00001926,-0. 00064367,0.00108331,-0.00007048,0.00115522,0.00076115,-0.00595151,0.00 247365,0.00132764,0.03486071,-0.03417996,-0.00853243,-0.08448692,-0.05 857645,-0.01867218,0.46433000,-0.00174716,0.00377440,0.01223251,0.0434 0912,-0.07726882,-0.04211587,0.06160011,0.07521006,-0.04624739,-0.0042 3661,-0.00545606,0.00905974,0.00166289,0.00167375,-0.00214106,-0.00759 551,0.00248121,0.00616480,-0.00755532,-0.00188126,0.00663280,0.0001484 2,0.00297920,-0.00249567,-0.00039749,-0.00255911,-0.00285243,0.0087053 7,-0.00430640,-0.00343656,-0.13351144,-0.06387451,-0.02732829,0.044212 52,-0.38338875,0.04898880,0.00446257,0.75716936,0.00013042,-0.00167721 ,-0.00571296,-0.01582373,0.03217171,0.01710213,-0.02335870,-0.03288121 ,0.02068111,0.00131044,0.00294211,-0.00538824,-0.00059711,-0.00081255, 0.00143782,0.00286761,-0.00105997,-0.00234229,0.00563293,0.00060126,-0 .00382029,0.00012175,-0.00164601,0.00149466,0.00041701,0.00134177,0.00 149158,-0.00311070,0.00000735,-0.00007029,0.02789320,-0.02963974,0.001 96296,-0.02136769,-0.04542434,-0.08931259,0.30126683,0.01884274,0.4653 7243,0.00183406,0.00398964,0.01810325,0.04246676,-0.10000209,-0.045877 40,0.07713498,0.09777390,-0.06018375,-0.02039678,-0.00303550,0.0079428 6,0.00227310,0.00443559,-0.00277051,-0.00944991,0.00335283,0.00670374, -0.01546110,-0.00178356,0.01704567,0.00040931,0.00132088,-0.00201630,- 0.00078121,-0.00339721,-0.00363214,0.01026573,-0.00892299,-0.00832831, -0.09633878,-0.00266466,0.00284623,0.04257807,0.12871156,0.02811542,-0 .19052753,0.01960715,-0.12203044,0.27262893,-0.00022583,-0.00198965,-0 .00078789,-0.00706823,-0.00150990,0.00670105,-0.00103236,-0.01588223,0 .00161901,-0.00171448,0.00211563,-0.00289522,-0.00024217,0.00061281,0. 00041907,0.00002794,-0.00059506,-0.00017194,0.00111544,0.00136253,-0.0 0095868,0.00076574,-0.00134096,0.00059193,0.00006517,0.00066528,0.0002 2053,-0.01223515,-0.03209994,-0.03331301,0.00682606,-0.00919289,0.0023 3916,0.02906778,-0.07109372,0.02892173,0.14034035,-0.16205094,0.116321 42,-0.15385911,0.69036670,-0.00017982,0.00026202,-0.00110901,-0.002653 64,0.01440550,0.00419014,-0.01296461,-0.01243795,-0.00411437,0.0059740 0,-0.00357098,0.00708126,-0.00043769,-0.00105573,-0.00116358,0.0013240 7,-0.00026053,-0.00085989,0.01004972,-0.00046141,-0.01205079,-0.000837 64,0.00248309,-0.00167830,-0.00036979,-0.00028368,-0.00016651,-0.00233 325,-0.02309559,-0.00399463,0.00267849,-0.00243922,-0.00559348,-0.0074 8950,0.02833315,0.00146128,-0.17570146,0.11115604,-0.21100315,0.281006 02,-0.01280215,0.57248607,-0.00065300,-0.00078683,-0.00155571,-0.00322 017,0.00728372,0.00450868,-0.00781733,-0.00692635,0.01074493,-0.000286 87,0.00023414,0.00080078,-0.00093218,-0.00053929,0.00080143,0.00070900 ,-0.00024547,-0.00050265,0.00026114,0.00000432,-0.00035411,-0.00087028 ,0.00046733,0.00073034,0.00000394,0.00030118,0.00047244,-0.07023161,-0 .00426978,-0.00111961,0.01116700,0.01017464,-0.00133181,-0.00647678,-0 .00863025,-0.00302981,-0.01838114,0.00825378,-0.03754362,-0.06881728,- 0.02780555,-0.05798370,0.52984140,-0.00048042,-0.00003235,0.00016096,- 0.00031756,0.00047865,0.00068744,-0.00065014,0.00073002,0.00085505,0.0 0127055,-0.00038857,-0.00010767,-0.00023581,-0.00014406,0.00004806,0.0 0008029,-0.00006670,-0.00004080,-0.00023330,-0.00016365,0.00008057,0.0 0026998,0.00039904,-0.00035023,-0.00005917,-0.00003171,-0.00006001,-0. 00381700,-0.24241942,-0.00016914,0.00681911,-0.03250207,0.02342773,-0. 00235560,-0.00374650,0.00017265,0.00108771,0.01370058,0.00726763,-0.02 290275,-0.10593691,-0.07868282,0.00020119,0.56642341,0.00012539,0.0004 2420,0.00105709,0.00324363,-0.00632438,-0.00392513,0.01185468,0.007364 59,-0.01474216,0.00022800,0.00012100,0.00024189,0.00054776,0.00014758, -0.00026932,-0.00067917,0.00024024,0.00046757,-0.00048188,0.00000454,0 .00040207,0.00034216,-0.00026480,-0.00009104,0.00007733,-0.00018084,-0 .00017955,-0.00107376,0.00173890,-0.06703831,-0.00681547,0.03391892,-0 .00449013,0.00151312,0.00340346,-0.00010100,-0.02451328,-0.00558530,-0 .03722286,-0.06952911,-0.08186092,-0.23414694,0.04039470,0.01504532,0. 56859037,0.00057795,0.00207647,0.00062745,-0.00512538,0.00833256,0.003 30441,-0.00134172,-0.00224708,0.00190260,-0.00005584,0.00056555,-0.000 57995,-0.00009151,-0.00037617,0.00012405,0.00009038,0.00035388,0.00010 991,0.00022366,0.00015631,-0.00012937,-0.00002000,-0.00022686,0.000074 67,0.00049690,-0.00108622,-0.00023491,0.00545140,0.00526182,-0.0019931 5,-0.04076472,-0.04294250,0.00122450,-0.00539057,-0.02730159,-0.003952 24,0.00009046,0.00028516,-0.00575012,0.00118013,0.00069053,-0.00056280 ,0.00048850,0.00130110,-0.00040391,0.04579121,0.00085925,0.00085477,0. 00064449,0.00396937,-0.00603543,-0.00298977,0.00100390,0.00172579,-0.0 0116479,0.00042357,-0.00021034,0.00059679,-0.00012188,-0.00021921,-0.0 0019907,-0.00001789,-0.00003684,-0.00038214,-0.00019566,-0.00009702,0. 00005288,-0.00016178,0.00020558,-0.00016974,-0.00018498,-0.00081689,-0 .00029567,-0.00002070,-0.01785190,0.01201905,-0.04897742,-0.30077379,0 .02668349,-0.01036159,-0.01889797,-0.00424745,-0.00128195,-0.00126120, 0.00078371,-0.00162403,0.00007881,0.00067835,0.00031692,-0.00009301,0. 00076382,0.05576731,0.34388889,-0.00056170,-0.00017712,-0.00045052,0.0 0375473,-0.00555975,-0.00171248,0.00065993,0.00119972,-0.00118481,0.00 023577,-0.00004303,0.00038432,-0.00002826,-0.00027248,0.00001037,0.000 31957,-0.00056853,-0.00039518,-0.00014248,-0.00010928,0.00007165,0.000 01404,0.00000135,0.00001178,0.00007509,0.00011561,-0.00012005,-0.00064 402,0.02826394,-0.00851319,0.00156994,0.02687039,-0.03760570,-0.006138 91,-0.01649892,0.00172493,-0.00303006,-0.00127354,0.00159348,-0.000536 60,-0.00059852,0.00002368,-0.00129595,0.00004222,-0.00320957,0.0050258 2,-0.03245994,0.05069685,-0.00035661,0.00086393,0.00316312,-0.00001698 ,-0.00019727,0.00044349,-0.00001915,0.00011154,-0.00009122,0.00046036, 0.00076343,0.00034290,-0.00032136,-0.00034484,-0.00058506,-0.00006399, 0.00002172,0.00002292,-0.00003636,0.00001080,-0.00000847,-0.00008441,- 0.00025879,-0.00001985,-0.00069237,-0.00090328,-0.00049729,-0.23530518 ,-0.06886121,-0.05840658,-0.01221032,0.00014921,-0.01507605,-0.0000687 9,0.00044617,-0.00027406,-0.00001474,0.00001098,0.00009921,-0.00017593 ,0.00029298,0.00017782,-0.00313540,-0.01096846,-0.00213375,-0.00009643 ,0.00027306,-0.00025988,0.28090623,0.00053354,0.00189120,-0.00009458,- 0.00010445,-0.00010187,-0.00020161,0.00006970,0.00016708,-0.00005310,0 .00007467,-0.00016401,-0.00011177,-0.00009233,-0.00045370,0.00034721,0 .00003175,0.00001908,-0.00002997,-0.00000712,-0.00002678,0.00001508,-0 .00002110,0.00007478,-0.00001534,-0.00010422,-0.00090501,-0.00048391,- 0.06813002,-0.06321458,-0.01934287,0.00724701,0.00563508,0.00241450,0. 00042575,0.00039349,0.00199649,0.00030017,-0.00055098,0.00021197,-0.00 035785,-0.00206957,0.00029171,-0.02685789,-0.02355901,-0.00715284,0.00 041953,-0.00011227,0.00046419,0.08166935,0.08102486,0.00365167,-0.0003 9796,-0.00415499,-0.00106152,0.00060587,-0.00006564,-0.00022243,-0.000 66563,0.00038933,0.00004129,-0.00048036,-0.00025706,0.00015370,0.00014 268,-0.00003076,0.00009006,-0.00001839,-0.00011738,0.00008568,0.000017 37,-0.00007255,-0.00006757,0.00020188,-0.00004485,0.00034720,0.0004875 7,-0.00025813,-0.05738550,-0.02012874,-0.05365225,-0.02854833,-0.00224 785,-0.01910222,-0.00143666,0.00128431,-0.00255160,-0.00027519,0.00065 883,-0.00002296,0.00056765,0.00003007,-0.00017221,-0.00309690,-0.00369 518,0.00358073,-0.00016038,0.00022610,-0.00019553,0.07023264,0.0220078 6,0.07243487,-0.00030754,-0.00005907,-0.00031154,0.00073592,-0.0004030 9,-0.00041050,0.00009373,0.00041303,-0.00018142,-0.00000404,-0.0001978 5,0.00004756,0.00002622,0.00000686,0.00011760,-0.00002550,-0.00000901, 0.00007354,-0.00004305,-0.00000721,0.00003177,0.00001662,0.00006853,-0 .00002339,0.00008597,0.00008272,0.00006447,-0.13612502,0.05229945,0.10 287746,0.00528049,-0.00126346,0.00300447,-0.00022302,0.00030278,-0.000 75423,0.00022625,-0.00009335,0.00004140,-0.00040604,-0.00019291,-0.000 06500,0.00156102,0.00635957,0.00324111,-0.00000354,-0.00003630,0.00000 450,-0.02970306,0.00516343,0.01718833,0.15798509,0.00040976,0.00022140 ,0.00033920,-0.00086024,0.00047392,0.00099359,-0.00017930,-0.00039999, 0.00027245,0.00002614,-0.00021256,0.00001309,-0.00005905,0.00011586,-0 .00003526,-0.00004073,0.00005361,-0.00005348,0.00002819,0.00000605,-0. 00003434,-0.00004677,0.00011883,-0.00006760,-0.00005934,-0.00016789,-0 .00011642,0.05011875,-0.06275964,-0.05305023,-0.00250760,0.00584586,0. 00554462,-0.00044840,-0.00104421,0.00033075,-0.00062854,0.00075859,-0. 00011972,0.00050428,-0.00216569,0.00111183,0.01861155,-0.02684986,-0.0 2028745,0.00007656,-0.00020081,0.00024168,-0.00337441,0.00547416,0.002 21482,-0.06202143,0.08434544,-0.00026073,-0.00011697,-0.00021361,0.001 22291,-0.00108063,-0.00175515,0.00058369,0.00138835,-0.00067194,0.0000 7179,-0.00017199,0.00026063,0.00002454,-0.00000195,0.00003261,0.,-0.00 002056,0.00003885,-0.00014860,-0.00004079,0.00008904,-0.00002127,0.000 10385,-0.00005195,0.00000846,0.00006390,0.00007846,0.10446050,-0.05615 330,-0.14648278,0.01126962,-0.00128682,-0.03866525,0.00134870,0.002554 77,0.00021374,0.00094853,-0.00164463,0.00056332,-0.00126048,0.00052175 ,-0.00022919,0.00429330,-0.00922909,0.00000303,0.00001705,0.00035171,- 0.00029992,0.00298635,0.00012905,0.00439442,-0.12496331,0.06399631,0.1 8146592,-0.00040664,-0.00034075,-0.00094430,-0.00101557,0.00292486,0.0 0172039,-0.00245115,-0.00301451,0.00173444,0.00001143,0.00034234,-0.00 048028,0.00009798,-0.00014668,0.00026220,0.00023990,-0.00016272,-0.000 12686,0.00033649,0.00007711,-0.00021577,0.00014010,-0.00026915,0.00022 303,0.00019350,0.00030715,0.00026542,-0.00044201,-0.00005839,0.0004038 4,0.00575192,0.00055424,-0.00269426,0.00122767,-0.01031265,-0.00405200 ,-0.13056382,-0.07181788,-0.10198128,-0.01000117,-0.00607750,-0.024128 74,0.00124818,0.00250743,-0.00152740,-0.00007183,0.00008802,0.00021787 ,0.00000474,0.00007900,-0.00004166,0.00003847,0.00002129,0.00004112,0. 13757944,-0.00023691,-0.00024671,-0.00032900,0.00013151,0.00051185,0.0 0032675,-0.00022735,-0.00046064,0.00014736,-0.00015962,0.00022390,-0.0 0006218,0.00004333,-0.00007030,0.00003723,0.00003569,-0.00006542,-0.00 000245,0.00004913,0.00008210,0.00003172,0.00007141,-0.00017755,0.00003 866,0.00008317,0.00017253,0.00009589,0.00004042,-0.00005140,0.00006489 ,0.00077343,-0.00353424,0.00045928,-0.01866822,-0.02815027,-0.02144307 ,-0.07604921,-0.10478368,-0.09144964,0.00769922,0.00760349,0.00898969, 0.00142022,-0.00094384,0.00082322,-0.00069555,-0.00011722,-0.00025718, -0.00000583,-0.00000165,-0.00000277,0.00001745,-0.00001953,0.00002529, 0.08552447,0.13007847,-0.00052318,0.00010975,-0.00013846,0.00187894,-0 .00207423,-0.00115252,0.00157706,0.00259959,-0.00166124,-0.00016512,0. 00015376,0.00041338,0.00006128,-0.00027560,-0.00005295,-0.00014433,0.0 0003630,0.00029148,-0.00023422,-0.00003290,0.00028705,0.00004561,-0.00 007155,-0.00008402,0.00006719,-0.00000185,-0.00001487,0.00049604,0.000 22963,-0.00032218,-0.00511310,0.00012077,0.00240416,-0.00317770,-0.003 38363,0.00222810,-0.09950048,-0.09553253,-0.15806906,-0.02393704,-0.00 364554,-0.01649677,-0.00390452,-0.00042433,0.00100939,0.00024099,-0.00 009745,-0.00015690,0.00000457,-0.00007264,0.00003946,-0.00004083,-0.00 001095,-0.00005804,0.13040679,0.10175656,0.17267919,-0.00010288,-0.000 57498,-0.00060192,-0.00127425,0.00240265,0.00193334,-0.00569846,-0.008 30389,0.00350712,0.00044176,-0.00204952,0.00061478,-0.00006819,0.00036 942,0.00012986,0.00022435,-0.00017237,-0.00013003,0.00007407,-0.000357 19,0.00013001,0.00055278,0.00101878,-0.00022980,-0.00000125,0.00023690 ,0.00008038,0.00041060,-0.00132968,-0.00042921,0.00121858,-0.00074998, -0.00058943,0.00013422,-0.00039866,-0.00577613,-0.00363554,0.02654395, -0.00397935,-0.03700136,0.03039778,-0.00030702,0.00514994,-0.00638923, -0.00251103,-0.00037182,0.00028202,0.00021530,0.00005552,-0.00018906,0 .00001311,0.00006503,0.00026946,0.00005993,-0.00116846,0.00012498,0.00 085889,0.04117321,-0.00042623,-0.00016793,-0.00056332,-0.00085621,0.00 165686,0.00104805,-0.00393867,-0.00536928,0.00285582,-0.00084439,0.000 98848,-0.00068611,0.00011472,-0.00023794,0.00019510,0.00017910,-0.0000 9739,-0.00004523,0.00001625,-0.00001197,0.00037204,0.00012119,-0.00087 179,0.00031293,0.00017166,0.00018813,0.00016443,-0.00035317,-0.0000217 8,-0.00077188,0.00156508,0.00003690,-0.00065157,0.00118954,-0.00129683 ,-0.00048428,0.00959306,-0.02046800,0.00462414,0.03642961,-0.30500503, -0.02436474,-0.00109454,-0.01790525,-0.01182810,-0.00026227,0.00000534 ,0.00019160,0.00001013,-0.00016956,-0.00002387,0.00006208,-0.00004973, 0.00007544,-0.00002009,0.00017511,0.00049192,-0.04131983,0.34905332,0. 00024128,0.00003642,0.00038860,0.00060904,-0.00125307,-0.00118312,0.00 404271,0.00540154,-0.00178166,-0.00054615,0.00019168,-0.00044752,-0.00 001634,0.00027577,0.00000647,-0.00013851,0.00011725,0.00007095,0.00034 504,0.00054831,-0.00040149,0.00006839,-0.00011304,-0.00012118,0.000012 54,-0.00000336,0.00001051,-0.00129686,-0.00000783,-0.00320237,-0.00051 959,0.00062364,0.00002531,-0.00297799,0.00143902,0.00158732,-0.0054370 9,0.01696395,0.00153905,-0.00002168,-0.02456885,-0.03715492,-0.0019797 7,-0.02811645,-0.00815892,0.00020840,-0.00020302,-0.00014506,0.0000697 6,-0.00030252,0.00002923,-0.00006115,-0.00062282,0.00008705,0.00051623 ,0.00046767,-0.00064567,0.00693702,0.02957386,0.05014216,0.00000361,0. 00018810,0.00004535,0.00008197,-0.00043816,-0.00019069,0.00079526,0.00 038421,-0.00046042,-0.00032311,0.00008164,-0.00032796,0.00002884,-0.00 000157,0.00011923,-0.00004395,0.00000985,0.00003332,-0.00002298,0.0000 1329,0.00007591,0.00008437,-0.00009395,0.00007060,0.00001580,-0.000063 88,-0.00001965,0.00033652,-0.00758814,0.00425318,-0.00042519,0.0001104 3,-0.00011839,0.00026230,0.00011856,0.00004627,-0.00021857,-0.00035096 ,-0.00076419,0.00546895,0.00130562,0.00269412,-0.14058013,-0.04769457, 0.10566250,0.00004930,-0.00006708,-0.00003131,0.00009465,0.00010617,0. 00001385,0.00083667,0.00011875,-0.00008962,-0.00019973,0.00006953,0.00 022316,-0.00000532,0.00002703,-0.00000709,0.16342150,-0.00003557,-0.00 021879,-0.00001089,0.00016084,-0.00040238,-0.00026593,0.00085626,0.000 41504,-0.00099226,-0.00038649,0.00023545,-0.00032812,0.00006337,0.0001 1336,0.00002886,-0.00002704,0.00000760,0.00003348,0.00004439,0.0000517 5,0.00004985,0.00004756,-0.00016601,0.00011548,0.00005141,0.00011933,0 .00006704,-0.01982735,-0.02536263,0.02034926,-0.00059756,-0.00216423,- 0.00109151,0.00066070,0.00073808,0.00011621,0.00041885,-0.00107533,-0. 00028478,0.00261994,0.00562273,-0.00606376,-0.04549967,-0.05727959,0.0 4743940,-0.00027339,-0.00002908,0.00062665,0.00010621,-0.00198958,-0.0 0013756,-0.00023287,-0.00160715,0.00056349,-0.00023878,0.00005126,0.00 027039,-0.00008567,-0.00020354,-0.00024311,0.05715070,0.07770856,0.000 07992,0.00017238,0.00025900,0.00051675,-0.00141677,-0.00065772,0.00126 436,0.00100306,-0.00175475,-0.00025126,0.00012504,-0.00021167,0.000024 00,0.00000006,0.00003233,-0.00014620,0.00004839,0.00008841,0.00000046, 0.00002038,0.00003831,0.00000500,-0.00006201,0.00007792,-0.00002659,-0 .00010411,-0.00005159,0.00489009,0.00924250,-0.00025776,-0.00127888,-0 .00044475,-0.00021467,0.00101998,0.00159692,0.00054798,0.00122242,-0.0 0260625,0.00024028,0.01126251,0.00037616,-0.03863142,0.10736921,0.0504 6687,-0.14750793,0.00005873,-0.00007712,0.00008225,-0.00012592,0.00006 751,-0.00012689,-0.00011355,-0.00053613,0.00078849,-0.00046321,0.00000 806,0.00053723,0.00000121,-0.00035321,-0.00029477,-0.12831015,-0.05722 481,0.18266778,0.00041984,-0.00078839,0.00035439,-0.00002754,-0.000102 19,-0.00008734,-0.00000380,0.00019557,0.00045298,-0.00041834,-0.000726 29,0.00317805,-0.00030379,0.00033068,-0.00060293,-0.00003645,-0.000010 47,-0.00000914,-0.00006631,-0.00001752,0.00002444,-0.00064722,0.000888 38,-0.00048063,-0.00007095,0.00026567,-0.00002132,-0.00141341,0.009918 18,-0.00187817,-0.00017672,-0.00037977,0.00016693,-0.00003090,-0.00003 543,0.00008940,-0.00011052,-0.00042628,-0.00036510,-0.01254919,0.00057 381,-0.01518401,-0.22858894,0.07612757,-0.05796228,0.00006344,-0.00002 033,0.00008397,0.00074637,-0.00032486,0.00007338,0.00008059,-0.0002045 5,-0.00012761,0.00003211,0.00004008,-0.00013240,-0.00012946,-0.0002747 3,-0.00027874,-0.02969690,0.00504748,0.00296132,0.27292704,-0.00010160 ,-0.00011806,0.00009437,-0.00006255,0.00018186,0.00005908,0.00009051,- 0.00011907,0.00018125,-0.00039254,0.00195683,-0.00010884,0.00008541,-0 .00047896,-0.00031501,0.00000832,-0.00002695,-0.00001511,-0.00002689,0 .00002183,0.00002765,0.00009591,-0.00095325,0.00051269,0.00002733,0.00 005964,0.00001537,0.02579850,-0.02518897,0.00747243,0.00027486,-0.0020 6783,-0.00028257,-0.00032797,-0.00054409,-0.00021190,-0.00041622,0.000 40729,-0.00200744,-0.00664133,0.00595746,-0.00191260,0.07540442,-0.069 61306,0.02213595,0.00017807,-0.00017458,0.00029999,0.00021905,-0.00152 747,0.00028219,-0.00020318,-0.00197729,-0.00004548,-0.00006327,0.00016 907,-0.00018518,-0.00041991,-0.00008554,-0.00045175,-0.00336516,0.0054 5248,-0.00027475,-0.09008212,0.08866603,0.00006490,0.00047711,-0.00026 161,-0.00019048,0.00067692,0.00038301,-0.00109020,-0.00055404,-0.00006 670,0.00367906,0.00017051,-0.00416937,0.00014839,-0.00014439,-0.000027 88,0.00008467,-0.00002173,-0.00007229,0.00009130,0.00001303,-0.0001179 3,0.00032472,-0.00049888,-0.00025934,-0.00007727,-0.00019959,-0.000043 42,-0.00314080,0.00407673,0.00348711,0.00056390,-0.00004052,-0.0001699 6,-0.00030338,-0.00064045,-0.00001523,-0.00149293,-0.00124014,-0.00252 180,-0.02835967,0.00336521,-0.01908490,-0.05690296,0.02287663,-0.05394 888,0.00001249,0.00002504,0.00002646,0.00005834,-0.00026920,0.00053297 ,0.00002225,0.00015273,-0.00012739,-0.00014419,0.00036173,-0.00057798, -0.00016668,-0.00021891,-0.00018924,0.01712228,-0.00303022,0.00440708, 0.06973684,-0.02534282,0.07277860,0.00000337,-0.00033616,-0.00047429,- 0.00229532,0.00311801,0.00170030,-0.00115609,-0.00283241,0.00172801,-0 .00037966,0.00033914,-0.00093102,0.00010245,0.00014081,0.00025901,0.00 032996,-0.00009075,-0.00021641,0.00024541,0.00014705,-0.00012797,0.000 17518,-0.00030511,0.00026331,0.00014878,0.00025577,0.00021884,0.001054 87,-0.00261606,-0.00154052,-0.01004165,0.00669857,-0.02458963,-0.12355 064,0.07186252,-0.09818200,0.00253254,0.00883161,-0.00311017,0.0056678 1,-0.00101545,-0.00270469,-0.00044041,0.00008040,0.00040021,-0.0011699 5,0.00008845,0.00049288,0.00003342,0.00006867,-0.00016260,-0.00019084, 0.00024590,-0.00046462,-0.00058162,-0.00008158,0.00101235,-0.00004306, -0.00008961,0.00023078,0.00003654,-0.00002362,0.00004005,0.00000129,-0 .00007950,-0.00004076,0.12951755,0.00016849,0.00023170,0.00008652,0.00 032755,-0.00064455,-0.00023881,-0.00003532,0.00066719,-0.00042389,0.00 023896,-0.00027186,0.00037476,-0.00005086,-0.00007300,-0.00004948,-0.0 0006297,0.00008885,-0.00001965,-0.00005174,-0.00007096,0.00001162,-0.0 0008282,0.00019010,-0.00011017,-0.00008644,-0.00018613,-0.00004833,-0. 00154940,-0.00075393,-0.00073421,-0.00707334,0.00761150,-0.00804762,0. 07611721,-0.11011132,0.09574196,0.01718883,-0.02922945,0.02188596,-0.0 0125517,-0.00345187,-0.00027883,-0.00001770,-0.00005613,-0.00008642,-0 .00005354,0.00016797,-0.00049852,-0.00003470,0.00016621,-0.00036106,-0 .00005616,0.00004023,0.00001841,0.00009698,-0.00044562,0.00003974,0.00 069428,-0.00014301,0.00024618,-0.00002048,-0.00001770,-0.00002755,0.00 000575,0.00000252,0.00000507,-0.08440720,0.13628897,-0.00017343,-0.000 14440,0.00041469,0.00145063,-0.00268274,-0.00163810,0.00197672,0.00196 915,-0.00116702,-0.00053039,-0.00008393,-0.00014123,0.00007471,0.00027 305,-0.00005498,-0.00023215,0.00004570,0.00028702,-0.00014556,-0.00002 632,0.00029188,0.00006800,-0.00000311,-0.00001390,0.00004963,0.0000702 1,-0.00008432,-0.00386613,0.00062536,0.00101017,-0.02367840,0.00456155 ,-0.01645584,-0.09554537,0.09970524,-0.15976078,-0.00316586,0.00380425 ,0.00200543,-0.00510514,0.00017445,0.00240724,0.00048518,-0.00025519,- 0.00032004,0.00083536,-0.00053920,-0.00063638,-0.00012302,0.00018453,- 0.00057593,0.00021061,-0.00027633,0.00053967,0.00100858,-0.00008772,-0 .00045817,0.00023925,0.00008588,-0.00016020,-0.00004016,0.00001252,-0. 00005789,0.00000795,0.00007272,0.00003872,0.12619891,-0.10748565,0.174 53058||0.00000363,0.00000080,-0.00000919,-0.00001029,0.00001251,0.0000 1303,0.00000129,-0.00001462,-0.00000647,-0.00000556,0.00000245,0.00000 610,-0.00000182,-0.00000048,0.00000097,-0.00000357,0.00000100,-0.00000 072,0.00001429,0.00000065,-0.00001062,0.00000092,-0.00000119,-0.000000 50,-0.00000125,0.00000070,0.00000311,0.00000803,-0.00000122,0.00000089 ,0.00000966,-0.00000222,-0.00000393,-0.00000576,-0.00001146,-0.0000040 0,-0.00001018,0.00001133,0.00000675,-0.00000212,0.00000200,0.00000794, 0.00000058,0.00000108,-0.00000342,0.00000436,0.00000275,0.00000145,-0. 00000134,0.00000385,0.00000201,-0.00000317,-0.00000372,-0.00000140,0.0 0000403,0.00000056,-0.00000400,-0.00000727,-0.00000298,0.00000580,0.00 000145,-0.00000230,0.00000070,0.00000276,0.00000093,-0.00000285,0.0000 0135,-0.00000042,-0.00000164|||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 14:10:42 2015.