Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5436. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_fro zen2_hf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Endo Frozen 2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4743 1.13721 0.24636 C -0.3048 0.69094 1.0596 C -0.303 -0.68842 1.06069 C -1.47061 -1.1392 0.24709 O -2.15583 -0.00227 -0.22703 H 0.20364 1.37473 1.74128 H 0.20708 -1.36983 1.74354 O -1.93974 -2.22286 -0.05767 O -1.94756 2.21916 -0.05814 C 2.41509 0.7641 0.49835 C 2.4174 -0.75777 0.5 C 1.35069 -1.3715 -0.3363 C 0.80822 -0.71415 -1.40386 C 0.80679 0.71117 -1.40606 H 3.4036 -1.12235 0.09456 H 2.35216 -1.13842 1.5542 H 2.34805 1.14688 1.55165 H 3.40049 1.13071 0.09276 H 1.21021 -2.45822 -0.21464 H 0.23073 -1.24755 -2.17465 H 0.22922 1.24099 -2.17924 C 1.34714 1.37283 -0.34004 H 1.20422 2.4596 -0.22175 The following ModRedundant input section has been read: B 3 12 D B 2 22 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4927 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2196 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3794 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,22) 2.27 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4928 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.27 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4096 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.2195 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5219 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1227 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.1269 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.4879 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4879 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.1269 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.1227 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.366 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.1025 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4253 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.101 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.101 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.3661 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1025 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.6679 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.8529 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 116.4671 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.4827 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.2006 calculate D2E/DX2 analytically ! ! A6 A(1,2,22) 98.304 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 128.7209 calculate D2E/DX2 analytically ! ! A8 A(3,2,22) 107.4533 calculate D2E/DX2 analytically ! ! A9 A(6,2,22) 81.8283 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.4888 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 128.7223 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 107.5407 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 121.2044 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 98.2518 calculate D2E/DX2 analytically ! ! A15 A(7,3,12) 81.7596 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.6616 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 134.8622 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 116.4648 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 107.6989 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 109.8777 calculate D2E/DX2 analytically ! ! A21 A(11,10,18) 108.9287 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 114.2563 calculate D2E/DX2 analytically ! ! A23 A(17,10,18) 106.1977 calculate D2E/DX2 analytically ! ! A24 A(17,10,22) 110.2601 calculate D2E/DX2 analytically ! ! A25 A(18,10,22) 106.9611 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 114.253 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 108.9325 calculate D2E/DX2 analytically ! ! A28 A(10,11,16) 109.8755 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 106.9618 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 110.2589 calculate D2E/DX2 analytically ! ! A31 A(15,11,16) 106.2004 calculate D2E/DX2 analytically ! ! A32 A(3,12,11) 92.9946 calculate D2E/DX2 analytically ! ! A33 A(3,12,13) 92.6851 calculate D2E/DX2 analytically ! ! A34 A(3,12,19) 97.8087 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 121.6993 calculate D2E/DX2 analytically ! ! A36 A(11,12,19) 115.8422 calculate D2E/DX2 analytically ! ! A37 A(13,12,19) 120.6611 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.8689 calculate D2E/DX2 analytically ! ! A39 A(12,13,20) 121.4862 calculate D2E/DX2 analytically ! ! A40 A(14,13,20) 118.8734 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 118.8712 calculate D2E/DX2 analytically ! ! A42 A(13,14,22) 118.8656 calculate D2E/DX2 analytically ! ! A43 A(21,14,22) 121.4962 calculate D2E/DX2 analytically ! ! A44 A(2,22,10) 92.981 calculate D2E/DX2 analytically ! ! A45 A(2,22,14) 92.7398 calculate D2E/DX2 analytically ! ! A46 A(2,22,23) 97.7944 calculate D2E/DX2 analytically ! ! A47 A(10,22,14) 121.6974 calculate D2E/DX2 analytically ! ! A48 A(10,22,23) 115.8404 calculate D2E/DX2 analytically ! ! A49 A(14,22,23) 120.6572 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0246 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -163.2065 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,22) 111.3557 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 178.6678 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 15.4367 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,22) -70.0011 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -0.0945 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,4) -179.0201 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0516 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -161.5484 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) 104.968 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 161.612 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) 0.012 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,12) -93.4716 calculate D2E/DX2 analytically ! ! D15 D(22,2,3,4) -104.8852 calculate D2E/DX2 analytically ! ! D16 D(22,2,3,7) 93.5148 calculate D2E/DX2 analytically ! ! D17 D(22,2,3,12) 0.0312 calculate D2E/DX2 analytically ! ! D18 D(1,2,22,10) -174.7865 calculate D2E/DX2 analytically ! ! D19 D(1,2,22,14) -52.8325 calculate D2E/DX2 analytically ! ! D20 D(1,2,22,23) 68.6202 calculate D2E/DX2 analytically ! ! D21 D(3,2,22,10) -63.4318 calculate D2E/DX2 analytically ! ! D22 D(3,2,22,14) 58.5222 calculate D2E/DX2 analytically ! ! D23 D(3,2,22,23) 179.9749 calculate D2E/DX2 analytically ! ! D24 D(6,2,22,10) 64.687 calculate D2E/DX2 analytically ! ! D25 D(6,2,22,14) -173.359 calculate D2E/DX2 analytically ! ! D26 D(6,2,22,23) -51.9063 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.1118 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -178.7905 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,5) 163.1548 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -15.5239 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) -111.5188 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 69.8025 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,11) 63.3678 calculate D2E/DX2 analytically ! ! D34 D(2,3,12,13) -58.5844 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,19) 179.9673 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,11) 174.733 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,13) 52.7808 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,19) -68.6676 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,11) -64.7383 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,13) 173.3095 calculate D2E/DX2 analytically ! ! D41 D(7,3,12,19) 51.8612 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,1) 0.126 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,1) 179.0798 calculate D2E/DX2 analytically ! ! D44 D(17,10,11,12) 124.4861 calculate D2E/DX2 analytically ! ! D45 D(17,10,11,15) -115.9883 calculate D2E/DX2 analytically ! ! D46 D(17,10,11,16) -0.035 calculate D2E/DX2 analytically ! ! D47 D(18,10,11,12) -119.5647 calculate D2E/DX2 analytically ! ! D48 D(18,10,11,15) -0.0391 calculate D2E/DX2 analytically ! ! D49 D(18,10,11,16) 115.9141 calculate D2E/DX2 analytically ! ! D50 D(22,10,11,12) -0.0407 calculate D2E/DX2 analytically ! ! D51 D(22,10,11,15) 119.4849 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,16) -124.5618 calculate D2E/DX2 analytically ! ! D53 D(11,10,22,2) 69.3342 calculate D2E/DX2 analytically ! ! D54 D(11,10,22,14) -25.7383 calculate D2E/DX2 analytically ! ! D55 D(11,10,22,23) 169.4773 calculate D2E/DX2 analytically ! ! D56 D(17,10,22,2) -54.9889 calculate D2E/DX2 analytically ! ! D57 D(17,10,22,14) -150.0613 calculate D2E/DX2 analytically ! ! D58 D(17,10,22,23) 45.1543 calculate D2E/DX2 analytically ! ! D59 D(18,10,22,2) -170.0413 calculate D2E/DX2 analytically ! ! D60 D(18,10,22,14) 94.8863 calculate D2E/DX2 analytically ! ! D61 D(18,10,22,23) -69.8981 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,3) -69.2345 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 25.7822 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,19) -169.4008 calculate D2E/DX2 analytically ! ! D65 D(15,11,12,3) 170.1376 calculate D2E/DX2 analytically ! ! D66 D(15,11,12,13) -94.8457 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,19) 69.9713 calculate D2E/DX2 analytically ! ! D68 D(16,11,12,3) 55.0822 calculate D2E/DX2 analytically ! ! D69 D(16,11,12,13) 150.0989 calculate D2E/DX2 analytically ! ! D70 D(16,11,12,19) -45.0841 calculate D2E/DX2 analytically ! ! D71 D(3,12,13,14) 68.3087 calculate D2E/DX2 analytically ! ! D72 D(3,12,13,20) -101.5153 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -26.8799 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,20) 163.296 calculate D2E/DX2 analytically ! ! D75 D(19,12,13,14) 169.0237 calculate D2E/DX2 analytically ! ! D76 D(19,12,13,20) -0.8003 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,21) -170.1675 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,22) -0.0448 calculate D2E/DX2 analytically ! ! D79 D(20,13,14,21) -0.0744 calculate D2E/DX2 analytically ! ! D80 D(20,13,14,22) 170.0484 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,2) -68.2823 calculate D2E/DX2 analytically ! ! D82 D(13,14,22,10) 26.9241 calculate D2E/DX2 analytically ! ! D83 D(13,14,22,23) -169.0134 calculate D2E/DX2 analytically ! ! D84 D(21,14,22,2) 101.5709 calculate D2E/DX2 analytically ! ! D85 D(21,14,22,10) -163.2227 calculate D2E/DX2 analytically ! ! D86 D(21,14,22,23) 0.8398 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 -1.474303 1.137212 0.246362 2 6 0 -0.304802 0.690938 1.059605 3 6 0 -0.303000 -0.688419 1.060692 4 6 0 -1.470609 -1.139202 0.247093 5 8 0 -2.155833 -0.002270 -0.227029 6 1 0 0.203640 1.374729 1.741278 7 1 0 0.207075 -1.369826 1.743537 8 8 0 -1.939739 -2.222858 -0.057672 9 8 0 -1.947561 2.219161 -0.058140 10 6 0 2.415086 0.764095 0.498345 11 6 0 2.417397 -0.757774 0.500005 12 6 0 1.350693 -1.371500 -0.336305 13 6 0 0.808220 -0.714151 -1.403863 14 6 0 0.806790 0.711166 -1.406056 15 1 0 3.403601 -1.122346 0.094560 16 1 0 2.352162 -1.138420 1.554203 17 1 0 2.348050 1.146878 1.551647 18 1 0 3.400487 1.130709 0.092763 19 1 0 1.210205 -2.458217 -0.214640 20 1 0 0.230726 -1.247546 -2.174648 21 1 0 0.229220 1.240989 -2.179243 22 6 0 1.347141 1.372832 -0.340039 23 1 0 1.204225 2.459605 -0.221747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492735 0.000000 3 C 2.316897 1.379358 0.000000 4 C 2.276417 2.317044 1.492803 0.000000 5 O 1.409610 2.358448 2.358393 1.409588 0.000000 6 H 2.259797 1.091221 2.230798 3.369799 3.367116 7 H 3.369541 2.230814 1.091224 2.259902 3.366998 8 O 3.405751 3.523001 2.506823 1.219539 2.237497 9 O 1.219552 2.506686 3.522838 3.405768 2.237555 10 C 3.915362 2.778157 3.132734 4.334085 4.691139 11 C 4.335970 3.134053 2.778442 3.914849 4.691887 12 C 3.822792 2.990464 2.270000 2.890340 3.765961 13 C 3.370564 3.046599 2.703609 2.845942 3.267617 14 C 2.848752 2.704724 3.045540 3.367983 3.267450 15 H 5.377973 4.239289 3.854944 4.876626 5.680255 16 H 4.640128 3.263531 2.737871 4.040064 4.978518 17 H 4.039089 2.736350 3.261505 4.637907 4.976865 18 H 4.877214 3.854523 4.238151 5.376234 5.679665 19 H 4.510678 3.719694 2.654891 3.023204 4.166779 20 H 3.802037 3.808530 3.326396 2.961606 3.322589 21 H 2.965859 3.328344 3.808287 3.800241 3.323448 22 C 2.891354 2.270000 2.988941 3.820309 3.764904 23 H 3.023633 2.654658 3.718390 4.508432 4.165434 6 7 8 9 10 6 H 0.000000 7 H 2.744558 0.000000 8 O 4.557733 2.929306 0.000000 9 O 2.928931 4.557338 4.442026 0.000000 10 C 2.609262 3.313523 5.309948 4.632449 0.000000 11 C 3.314974 2.608927 4.630563 5.312865 1.521872 12 C 3.629580 2.373522 3.410190 4.883514 2.527912 13 C 3.823722 3.270690 3.411701 4.243774 2.895795 14 C 3.272586 3.822319 4.239111 3.417218 2.493223 15 H 4.380276 3.605295 5.457618 6.310620 2.167687 16 H 3.311656 2.165824 4.711111 5.688640 2.176777 17 H 2.164803 3.309742 5.685962 4.710996 1.122703 18 H 3.605132 4.378996 6.307699 5.459773 1.126906 19 H 4.419306 2.454653 3.162623 5.645693 3.513315 20 H 4.712912 3.920164 3.184924 4.608970 3.995375 21 H 3.922885 4.712224 4.604746 3.192848 3.489257 22 C 2.374759 3.628115 4.879785 3.413327 1.487936 23 H 2.455930 4.418279 5.642419 3.165175 2.204421 11 12 13 14 15 11 C 0.000000 12 C 1.487928 0.000000 13 C 2.493205 1.366040 0.000000 14 C 2.895670 2.403683 1.425319 0.000000 15 H 1.126897 2.112381 3.024550 3.515258 0.000000 16 H 1.122711 2.152042 3.363616 3.817364 1.798983 17 H 2.176800 3.301713 3.817007 3.363530 2.895975 18 H 2.167644 3.262944 3.516141 3.024853 2.253058 19 H 2.204435 1.102494 2.148862 3.409868 2.586724 20 H 3.489294 2.156200 1.100962 2.181544 3.902834 21 H 3.995190 3.388100 2.181520 1.100963 4.564234 22 C 2.527965 2.744337 2.403676 1.366080 3.262487 23 H 3.513437 3.835614 3.409831 2.148856 4.215173 16 17 18 19 20 16 H 0.000000 17 H 2.285303 0.000000 18 H 2.895468 1.798952 0.000000 19 H 2.484901 4.172669 4.215711 0.000000 20 H 4.291471 4.909338 4.565592 2.503345 0.000000 21 H 4.909897 4.291601 3.902705 4.301874 2.488540 22 C 3.302212 2.152057 2.112385 3.835546 3.388001 23 H 4.173433 2.485260 2.586204 4.917830 4.301684 21 22 23 21 H 0.000000 22 C 2.156340 0.000000 23 H 2.503487 1.102494 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 -1.474303 -1.137212 -0.246362 2 6 0 -0.304802 -0.690938 -1.059605 3 6 0 -0.303000 0.688419 -1.060692 4 6 0 -1.470609 1.139202 -0.247093 5 8 0 -2.155833 0.002270 0.227029 6 1 0 0.203640 -1.374729 -1.741278 7 1 0 0.207075 1.369826 -1.743537 8 8 0 -1.939739 2.222858 0.057672 9 8 0 -1.947561 -2.219161 0.058140 10 6 0 2.415086 -0.764095 -0.498345 11 6 0 2.417397 0.757774 -0.500005 12 6 0 1.350693 1.371500 0.336305 13 6 0 0.808220 0.714151 1.403863 14 6 0 0.806790 -0.711165 1.406056 15 1 0 3.403601 1.122346 -0.094560 16 1 0 2.352162 1.138420 -1.554203 17 1 0 2.348050 -1.146878 -1.551647 18 1 0 3.400487 -1.130709 -0.092763 19 1 0 1.210205 2.458217 0.214640 20 1 0 0.230726 1.247546 2.174648 21 1 0 0.229220 -1.240989 2.179243 22 6 0 1.347141 -1.372832 0.340039 23 1 0 1.204225 -2.459605 0.221747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576933 0.8546130 0.6468603 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.5949242238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.588010559 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0030 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-01 7.12D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-02 5.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-04 4.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.26D-06 3.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.46D-08 3.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-10 3.20D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-12 2.42D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.51983 -20.46394 -20.46346 -11.35161 -11.35062 Alpha occ. eigenvalues -- -11.23651 -11.23618 -11.23049 -11.22984 -11.21343 Alpha occ. eigenvalues -- -11.21297 -11.20292 -11.20246 -1.48943 -1.41243 Alpha occ. eigenvalues -- -1.35925 -1.18914 -1.11800 -1.05625 -1.05129 Alpha occ. eigenvalues -- -0.93293 -0.87973 -0.84857 -0.82270 -0.79657 Alpha occ. eigenvalues -- -0.73186 -0.69229 -0.68424 -0.67807 -0.65012 Alpha occ. eigenvalues -- -0.64741 -0.63101 -0.62321 -0.61283 -0.60547 Alpha occ. eigenvalues -- -0.58045 -0.57069 -0.54544 -0.52449 -0.51349 Alpha occ. eigenvalues -- -0.50736 -0.48729 -0.46894 -0.44483 -0.43022 Alpha occ. eigenvalues -- -0.36030 -0.32673 Alpha virt. eigenvalues -- 0.06571 0.08175 0.18725 0.20139 0.22824 Alpha virt. eigenvalues -- 0.25037 0.26319 0.26385 0.30559 0.31072 Alpha virt. eigenvalues -- 0.31680 0.32404 0.34800 0.35558 0.36584 Alpha virt. eigenvalues -- 0.37996 0.40305 0.41062 0.41377 0.45763 Alpha virt. eigenvalues -- 0.47613 0.49308 0.54088 0.55418 0.65608 Alpha virt. eigenvalues -- 0.67261 0.69158 0.71554 0.85241 0.86552 Alpha virt. eigenvalues -- 0.87329 0.91740 0.92786 0.94093 0.96061 Alpha virt. eigenvalues -- 0.98112 0.99384 1.00657 1.02831 1.03858 Alpha virt. eigenvalues -- 1.05698 1.06046 1.08899 1.10255 1.12938 Alpha virt. eigenvalues -- 1.15517 1.16202 1.16561 1.19733 1.22634 Alpha virt. eigenvalues -- 1.25316 1.25562 1.25953 1.27256 1.28473 Alpha virt. eigenvalues -- 1.30299 1.32006 1.33721 1.34424 1.35147 Alpha virt. eigenvalues -- 1.37225 1.37251 1.44635 1.47854 1.49408 Alpha virt. eigenvalues -- 1.63195 1.64075 1.67640 1.72180 1.73935 Alpha virt. eigenvalues -- 1.83135 1.86099 1.91614 1.92592 1.93894 Alpha virt. eigenvalues -- 1.94245 2.00274 2.04358 2.05125 2.07609 Alpha virt. eigenvalues -- 2.13594 2.14646 2.42737 2.46609 2.55750 Alpha virt. eigenvalues -- 2.61198 3.14768 3.57706 3.69084 3.93997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.450871 0.111701 -0.065937 -0.093394 0.201860 -0.020001 2 C 0.111701 5.984743 0.227261 -0.065943 -0.093724 0.383450 3 C -0.065937 0.227261 5.984873 0.111716 -0.093737 -0.020037 4 C -0.093394 -0.065943 0.111716 4.451035 0.201869 0.001916 5 O 0.201860 -0.093724 -0.093737 0.201869 8.565274 0.001002 6 H -0.020001 0.383450 -0.020037 0.001916 0.001002 0.368025 7 H 0.001917 -0.020020 0.383447 -0.019987 0.001002 -0.000082 8 O -0.000959 0.003003 -0.072141 0.563502 -0.052179 -0.000002 9 O 0.563528 -0.072149 0.003003 -0.000959 -0.052166 -0.000823 10 C 0.000158 -0.033542 -0.003371 0.000032 -0.000007 -0.001089 11 C 0.000032 -0.003316 -0.033510 0.000163 -0.000007 -0.000443 12 C 0.001112 -0.022214 0.016249 -0.009945 -0.000145 0.000846 13 C 0.002942 -0.033967 -0.019658 -0.021990 0.001174 0.000098 14 C -0.021782 -0.019669 -0.034062 0.002937 0.001192 -0.000309 15 H 0.000001 -0.000008 0.001386 -0.000016 0.000000 0.000012 16 H -0.000002 0.001103 -0.004228 0.000078 0.000000 -0.000223 17 H 0.000078 -0.004250 0.001109 -0.000002 0.000000 0.003784 18 H -0.000016 0.001387 -0.000007 0.000001 0.000000 0.000007 19 H -0.000033 0.000429 -0.008553 0.001283 0.000014 -0.000007 20 H 0.000026 -0.000076 0.000563 0.000777 -0.000134 0.000000 21 H 0.000759 0.000563 -0.000077 0.000026 -0.000131 -0.000005 22 C -0.009889 0.016267 -0.022328 0.001124 -0.000152 -0.012397 23 H 0.001279 -0.008555 0.000431 -0.000033 0.000014 -0.000249 7 8 9 10 11 12 1 C 0.001917 -0.000959 0.563528 0.000158 0.000032 0.001112 2 C -0.020020 0.003003 -0.072149 -0.033542 -0.003316 -0.022214 3 C 0.383447 -0.072141 0.003003 -0.003371 -0.033510 0.016249 4 C -0.019987 0.563502 -0.000959 0.000032 0.000163 -0.009945 5 O 0.001002 -0.052179 -0.052166 -0.000007 -0.000007 -0.000145 6 H -0.000082 -0.000002 -0.000823 -0.001089 -0.000443 0.000846 7 H 0.367986 -0.000822 -0.000002 -0.000445 -0.001088 -0.012433 8 O -0.000822 8.150795 -0.000002 0.000000 0.000005 -0.000976 9 O -0.000002 -0.000002 8.150642 0.000005 0.000000 0.000003 10 C -0.000445 0.000000 0.000005 5.489701 0.208248 -0.068383 11 C -0.001088 0.000005 0.000000 0.208248 5.489662 0.254195 12 C -0.012433 -0.000976 0.000003 -0.068383 0.254195 5.477652 13 C -0.000318 -0.001778 0.000110 0.010312 -0.103291 0.465853 14 C 0.000099 0.000111 -0.001747 -0.103297 0.010308 -0.108740 15 H 0.000007 0.000000 0.000000 -0.044423 0.398751 -0.052092 16 H 0.003781 0.000001 0.000000 -0.042445 0.388483 -0.049157 17 H -0.000224 0.000000 0.000001 0.388462 -0.042450 0.003597 18 H 0.000012 0.000000 0.000000 0.398765 -0.044420 0.003868 19 H -0.000251 0.001011 0.000000 0.002346 -0.035707 0.393729 20 H -0.000005 0.000387 0.000001 0.000041 0.001660 -0.032080 21 H 0.000000 0.000001 0.000370 0.001660 0.000041 0.002176 22 C 0.000850 0.000003 -0.000969 0.254241 -0.068378 -0.030305 23 H -0.000007 0.000000 0.001002 -0.035720 0.002346 -0.000046 13 14 15 16 17 18 1 C 0.002942 -0.021782 0.000001 -0.000002 0.000078 -0.000016 2 C -0.033967 -0.019669 -0.000008 0.001103 -0.004250 0.001387 3 C -0.019658 -0.034062 0.001386 -0.004228 0.001109 -0.000007 4 C -0.021990 0.002937 -0.000016 0.000078 -0.000002 0.000001 5 O 0.001174 0.001192 0.000000 0.000000 0.000000 0.000000 6 H 0.000098 -0.000309 0.000012 -0.000223 0.003784 0.000007 7 H -0.000318 0.000099 0.000007 0.003781 -0.000224 0.000012 8 O -0.001778 0.000111 0.000000 0.000001 0.000000 0.000000 9 O 0.000110 -0.001747 0.000000 0.000000 0.000001 0.000000 10 C 0.010312 -0.103297 -0.044423 -0.042445 0.388462 0.398765 11 C -0.103291 0.010308 0.398751 0.388483 -0.042450 -0.044420 12 C 0.465853 -0.108740 -0.052092 -0.049157 0.003597 0.003868 13 C 5.304813 0.399381 -0.000581 0.003856 -0.000372 -0.000136 14 C 0.399381 5.304304 -0.000133 -0.000372 0.003856 -0.000577 15 H -0.000581 -0.000133 0.476111 -0.023524 0.002228 -0.007174 16 H 0.003856 -0.000372 -0.023524 0.510209 -0.006333 0.002224 17 H -0.000372 0.003856 0.002228 -0.006333 0.510276 -0.023533 18 H -0.000136 -0.000577 -0.007174 0.002224 -0.023533 0.476108 19 H -0.032088 0.002753 -0.001190 -0.001249 -0.000051 -0.000019 20 H 0.395649 -0.029836 -0.000037 -0.000021 0.000000 -0.000003 21 H -0.029863 0.395689 -0.000003 0.000000 -0.000021 -0.000036 22 C -0.108730 0.466015 0.003868 0.003597 -0.049160 -0.052081 23 H 0.002754 -0.032089 -0.000019 -0.000051 -0.001244 -0.001195 19 20 21 22 23 1 C -0.000033 0.000026 0.000759 -0.009889 0.001279 2 C 0.000429 -0.000076 0.000563 0.016267 -0.008555 3 C -0.008553 0.000563 -0.000077 -0.022328 0.000431 4 C 0.001283 0.000777 0.000026 0.001124 -0.000033 5 O 0.000014 -0.000134 -0.000131 -0.000152 0.000014 6 H -0.000007 0.000000 -0.000005 -0.012397 -0.000249 7 H -0.000251 -0.000005 0.000000 0.000850 -0.000007 8 O 0.001011 0.000387 0.000001 0.000003 0.000000 9 O 0.000000 0.000001 0.000370 -0.000969 0.001002 10 C 0.002346 0.000041 0.001660 0.254241 -0.035720 11 C -0.035707 0.001660 0.000041 -0.068378 0.002346 12 C 0.393729 -0.032080 0.002176 -0.030305 -0.000046 13 C -0.032088 0.395649 -0.029863 -0.108730 0.002754 14 C 0.002753 -0.029836 0.395689 0.466015 -0.032089 15 H -0.001190 -0.000037 -0.000003 0.003868 -0.000019 16 H -0.001249 -0.000021 0.000000 0.003597 -0.000051 17 H -0.000051 0.000000 -0.000021 -0.049160 -0.001244 18 H -0.000019 -0.000003 -0.000036 -0.052081 -0.001195 19 H 0.411593 -0.001495 -0.000027 -0.000047 0.000002 20 H -0.001495 0.393450 -0.001100 0.002175 -0.000027 21 H -0.000027 -0.001100 0.393576 -0.032054 -0.001498 22 C -0.000047 0.002175 -0.032054 5.477366 0.393737 23 H 0.000002 -0.000027 -0.001498 0.393737 0.411669 Mulliken charges: 1 1 C 0.875747 2 C -0.352474 3 C -0.352393 4 C 0.875812 5 O -0.681020 6 H 0.296526 7 H 0.296583 8 O -0.589959 9 O -0.589847 10 C -0.421251 11 C -0.421283 12 C -0.232763 13 C -0.234172 14 C -0.234030 15 H 0.246835 16 H 0.214272 17 H 0.214250 18 H 0.246824 19 H 0.267558 20 H 0.270084 21 H 0.269954 22 C -0.232751 23 H 0.267499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.875747 2 C -0.055948 3 C -0.055809 4 C 0.875812 5 O -0.681020 8 O -0.589959 9 O -0.589847 10 C 0.039824 11 C 0.039824 12 C 0.034794 13 C 0.035912 14 C 0.035924 22 C 0.034747 APT charges: 1 1 C -0.211192 2 C -0.468360 3 C -0.468203 4 C -0.209413 5 O -0.437851 6 H 0.598573 7 H 0.598434 8 O 0.239994 9 O 0.241338 10 C -1.315768 11 C -1.316601 12 C -0.300593 13 C -0.552708 14 C -0.553089 15 H 0.656556 16 H 0.430370 17 H 0.430082 18 H 0.656619 19 H 0.577831 20 H 0.563464 21 H 0.563881 22 C -0.301029 23 H 0.577665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.211192 2 C 0.130213 3 C 0.130231 4 C -0.209413 5 O -0.437851 8 O 0.239994 9 O 0.241338 10 C -0.229068 11 C -0.229675 12 C 0.277238 13 C 0.010756 14 C 0.010792 22 C 0.276635 Electronic spatial extent (au): = 1913.3061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2801 Y= -0.0086 Z= -2.3290 Tot= 7.6435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.3616 YY= -84.7595 ZZ= -72.2207 XY= -0.0091 XZ= -0.0383 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9143 YY= -3.3122 ZZ= 9.2265 XY= -0.0091 XZ= -0.0383 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.8063 YYY= -0.1053 ZZZ= 2.1617 XYY= 33.2003 XXY= 0.0871 XXZ= -12.9424 XZZ= -10.8222 YZZ= 0.0123 YYZ= -4.8882 XYZ= -0.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1324.9380 YYYY= -854.3510 ZZZZ= -363.3530 XXXY= -0.3060 XXXZ= 6.6099 YYYX= 0.0642 YYYZ= 0.0000 ZZZX= -27.7824 ZZZY= -0.0030 XXYY= -411.2517 XXZZ= -288.5967 YYZZ= -178.8026 XXYZ= -0.0254 YYXZ= -1.0442 ZZXY= 0.0188 N-N= 8.165949242238D+02 E-N=-3.049758122108D+03 KE= 6.037668190429D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.754 0.078 121.057 -4.929 0.016 86.779 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 -0.044474992 0.038935064 -0.022225049 2 6 -0.006024357 -0.009139791 0.012796429 3 6 -0.006061820 0.009018513 0.012845987 4 6 -0.044344324 -0.039021609 -0.022197617 5 8 0.044807377 0.000089486 0.020844407 6 1 -0.013461945 -0.014115750 -0.010154772 7 1 -0.013515566 0.014068368 -0.010162237 8 8 0.033563440 0.031194469 0.021525378 9 8 0.033711281 -0.031112603 0.021466393 10 6 0.030469412 0.026948247 0.021901245 11 6 0.030556609 -0.026804490 0.021913510 12 6 -0.017184301 -0.020293832 -0.016681079 13 6 0.001655294 -0.001094099 -0.013870993 14 6 0.001655343 0.001096600 -0.013871683 15 1 -0.022382041 0.006362778 0.009988367 16 1 0.004033709 0.005684864 -0.024462601 17 1 0.004074591 -0.005732142 -0.024445984 18 1 -0.022379563 -0.006407113 0.009984286 19 1 0.002035201 0.019092992 -0.006212046 20 1 0.009221579 0.008410822 0.016956995 21 1 0.009163617 -0.008332726 0.017035396 22 6 -0.017222117 0.020252641 -0.016822453 23 1 0.002103572 -0.019100690 -0.006151879 ------------------------------------------------------------------- Cartesian Forces: Max 0.044807377 RMS 0.020139720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046043898 RMS 0.009705854 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 --- -0.02876 0.00040 0.00542 0.00883 0.01074 Eigenvalues --- 0.01525 0.01565 0.01779 0.02007 0.02160 Eigenvalues --- 0.02431 0.02875 0.03276 0.03554 0.03762 Eigenvalues --- 0.03989 0.04258 0.04483 0.04747 0.04916 Eigenvalues --- 0.04923 0.05457 0.05674 0.06177 0.07169 Eigenvalues --- 0.07372 0.09023 0.09345 0.10415 0.10814 Eigenvalues --- 0.11119 0.13109 0.13677 0.13924 0.14068 Eigenvalues --- 0.15285 0.17429 0.20524 0.21103 0.24148 Eigenvalues --- 0.25814 0.27207 0.27800 0.28464 0.28648 Eigenvalues --- 0.29627 0.29829 0.31221 0.32897 0.33479 Eigenvalues --- 0.33632 0.33947 0.34030 0.34603 0.35265 Eigenvalues --- 0.35616 0.36169 0.36644 0.48527 0.48840 Eigenvalues --- 0.49391 0.85010 0.86454 Eigenvectors required to have negative eigenvalues: R6 R9 D73 D82 D10 1 0.52188 0.52160 0.15868 -0.15847 -0.15413 D12 D54 D63 D66 D60 1 0.15401 0.15097 -0.15090 -0.13528 0.13527 RFO step: Lambda0=3.973220325D-03 Lambda=-4.12071996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.03689024 RMS(Int)= 0.00102601 Iteration 2 RMS(Cart)= 0.00107413 RMS(Int)= 0.00039816 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00039816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82086 -0.01313 0.00000 -0.01997 -0.01997 2.80089 R2 2.66378 -0.01140 0.00000 -0.02516 -0.02515 2.63863 R3 2.30462 -0.04604 0.00000 -0.04529 -0.04529 2.25933 R4 2.60661 -0.01420 0.00000 -0.01232 -0.01265 2.59396 R5 2.06211 -0.02146 0.00000 -0.03947 -0.03947 2.02264 R6 4.28968 0.01481 0.00000 -0.07679 -0.07688 4.21280 R7 2.82099 -0.01316 0.00000 -0.02003 -0.02003 2.80096 R8 2.06211 -0.02146 0.00000 -0.03945 -0.03945 2.02266 R9 4.28968 0.01483 0.00000 -0.07664 -0.07674 4.21294 R10 2.66374 -0.01140 0.00000 -0.02516 -0.02514 2.63860 R11 2.30460 -0.04601 0.00000 -0.04526 -0.04526 2.25933 R12 2.87592 0.01117 0.00000 0.04138 0.04154 2.91746 R13 2.12160 -0.02513 0.00000 -0.06192 -0.06192 2.05968 R14 2.12954 -0.02525 0.00000 -0.06342 -0.06342 2.06612 R15 2.81179 0.01145 0.00000 0.03601 0.03607 2.84786 R16 2.81178 0.01144 0.00000 0.03598 0.03605 2.84783 R17 2.12953 -0.02524 0.00000 -0.06340 -0.06340 2.06612 R18 2.12162 -0.02513 0.00000 -0.06192 -0.06192 2.05969 R19 2.58144 -0.00673 0.00000 0.00781 0.00788 2.58932 R20 2.08341 -0.01976 0.00000 -0.04264 -0.04264 2.04077 R21 2.69346 -0.00731 0.00000 -0.04635 -0.04621 2.64725 R22 2.08052 -0.02078 0.00000 -0.04320 -0.04320 2.03732 R23 2.08052 -0.02078 0.00000 -0.04320 -0.04320 2.03732 R24 2.58152 -0.00679 0.00000 0.00775 0.00782 2.58933 R25 2.08341 -0.01976 0.00000 -0.04263 -0.04263 2.04078 A1 1.89661 -0.01256 0.00000 -0.02910 -0.02940 1.86721 A2 2.35363 -0.01797 0.00000 -0.04558 -0.04554 2.30809 A3 2.03273 0.03056 0.00000 0.07511 0.07515 2.10789 A4 1.87593 0.00506 0.00000 0.00886 0.00864 1.88457 A5 2.11535 -0.00494 0.00000 -0.01190 -0.01183 2.10352 A6 1.71573 -0.00610 0.00000 -0.03029 -0.03000 1.68572 A7 2.24660 -0.00006 0.00000 -0.01341 -0.01471 2.23190 A8 1.87541 0.00033 0.00000 0.00379 0.00347 1.87889 A9 1.42817 0.00372 0.00000 0.06659 0.06695 1.49513 A10 1.87603 0.00506 0.00000 0.00879 0.00856 1.88459 A11 2.24663 -0.00006 0.00000 -0.01341 -0.01468 2.23195 A12 1.87694 0.00023 0.00000 0.00290 0.00258 1.87952 A13 2.11542 -0.00494 0.00000 -0.01187 -0.01181 2.10360 A14 1.71482 -0.00606 0.00000 -0.02983 -0.02954 1.68527 A15 1.42697 0.00377 0.00000 0.06720 0.06757 1.49454 A16 1.89650 -0.01255 0.00000 -0.02902 -0.02932 1.86718 A17 2.35379 -0.01800 0.00000 -0.04570 -0.04566 2.30813 A18 2.03269 0.03059 0.00000 0.07514 0.07518 2.10787 A19 1.87970 0.01499 0.00000 0.04058 0.04027 1.91997 A20 1.91773 0.00254 0.00000 0.00860 0.00901 1.92674 A21 1.90116 0.00266 0.00000 0.00649 0.00620 1.90736 A22 1.99415 -0.00460 0.00000 -0.01994 -0.02030 1.97385 A23 1.85350 -0.00211 0.00000 0.00167 0.00156 1.85506 A24 1.92440 0.00123 0.00000 0.00157 0.00169 1.92609 A25 1.86682 0.00038 0.00000 0.00302 0.00315 1.86997 A26 1.99409 -0.00460 0.00000 -0.01987 -0.02023 1.97386 A27 1.90123 0.00265 0.00000 0.00642 0.00612 1.90735 A28 1.91769 0.00255 0.00000 0.00864 0.00905 1.92674 A29 1.86684 0.00039 0.00000 0.00298 0.00311 1.86995 A30 1.92438 0.00122 0.00000 0.00156 0.00168 1.92606 A31 1.85355 -0.00211 0.00000 0.00166 0.00156 1.85511 A32 1.62306 0.00225 0.00000 0.01078 0.01118 1.63424 A33 1.61766 0.00009 0.00000 0.05040 0.05052 1.66818 A34 1.70708 0.00034 0.00000 0.00449 0.00453 1.71161 A35 2.12405 0.00111 0.00000 -0.01166 -0.01312 2.11093 A36 2.02183 -0.00207 0.00000 0.00474 0.00431 2.02614 A37 2.10593 0.00027 0.00000 -0.01110 -0.01186 2.09407 A38 2.07465 0.00240 0.00000 0.00170 0.00089 2.07555 A39 2.12033 -0.00358 0.00000 -0.01758 -0.01740 2.10293 A40 2.07473 0.00079 0.00000 0.01047 0.01047 2.08520 A41 2.07469 0.00081 0.00000 0.01053 0.01052 2.08522 A42 2.07460 0.00238 0.00000 0.00172 0.00091 2.07551 A43 2.12051 -0.00357 0.00000 -0.01764 -0.01747 2.10304 A44 1.62282 0.00222 0.00000 0.01067 0.01107 1.63389 A45 1.61861 0.00007 0.00000 0.05005 0.05017 1.66878 A46 1.70683 0.00037 0.00000 0.00479 0.00483 1.71166 A47 2.12402 0.00114 0.00000 -0.01158 -0.01303 2.11099 A48 2.02180 -0.00209 0.00000 0.00468 0.00425 2.02605 A49 2.10586 0.00026 0.00000 -0.01110 -0.01187 2.09400 D1 0.00043 -0.00147 0.00000 -0.02951 -0.02918 -0.02875 D2 -2.84849 -0.00186 0.00000 0.02402 0.02439 -2.82410 D3 1.94352 -0.00211 0.00000 -0.03489 -0.03495 1.90858 D4 3.11834 0.00108 0.00000 -0.00405 -0.00412 3.11422 D5 0.26942 0.00068 0.00000 0.04947 0.04945 0.31887 D6 -1.22175 0.00044 0.00000 -0.00943 -0.00989 -1.23164 D7 -0.00165 0.00237 0.00000 0.04789 0.04859 0.04694 D8 -3.12449 0.00097 0.00000 0.02929 0.02865 -3.09584 D9 0.00090 -0.00001 0.00000 -0.00019 -0.00020 0.00071 D10 -2.81955 0.00054 0.00000 0.05806 0.05760 -2.76195 D11 1.83204 -0.00465 0.00000 -0.02899 -0.02892 1.80311 D12 2.82066 -0.00055 0.00000 -0.05824 -0.05778 2.76289 D13 0.00021 0.00000 0.00000 0.00002 0.00002 0.00023 D14 -1.63139 -0.00519 0.00000 -0.08703 -0.08650 -1.71789 D15 -1.83059 0.00465 0.00000 0.02872 0.02865 -1.80194 D16 1.63214 0.00520 0.00000 0.08698 0.08645 1.71859 D17 0.00054 0.00000 0.00000 -0.00008 -0.00008 0.00047 D18 -3.05060 -0.00720 0.00000 -0.01517 -0.01529 -3.06589 D19 -0.92210 -0.00585 0.00000 -0.02130 -0.02142 -0.94352 D20 1.19765 -0.00551 0.00000 -0.02245 -0.02232 1.17533 D21 -1.10709 -0.00402 0.00000 -0.01646 -0.01675 -1.12384 D22 1.02141 -0.00267 0.00000 -0.02258 -0.02288 0.99852 D23 3.14115 -0.00234 0.00000 -0.02373 -0.02378 3.11738 D24 1.12900 -0.00300 0.00000 -0.01119 -0.01069 1.11831 D25 -3.02568 -0.00165 0.00000 -0.01732 -0.01683 -3.04251 D26 -0.90594 -0.00131 0.00000 -0.01847 -0.01773 -0.92366 D27 -0.00195 0.00149 0.00000 0.02987 0.02953 0.02758 D28 -3.12048 -0.00108 0.00000 0.00440 0.00447 -3.11602 D29 2.84759 0.00188 0.00000 -0.02386 -0.02423 2.82335 D30 -0.27094 -0.00069 0.00000 -0.04933 -0.04930 -0.32024 D31 -1.94637 0.00222 0.00000 0.03606 0.03612 -1.91025 D32 1.21828 -0.00035 0.00000 0.01059 0.01105 1.22933 D33 1.10598 0.00402 0.00000 0.01660 0.01688 1.12286 D34 -1.02249 0.00269 0.00000 0.02279 0.02307 -0.99942 D35 3.14102 0.00235 0.00000 0.02393 0.02396 -3.11820 D36 3.04967 0.00718 0.00000 0.01513 0.01525 3.06492 D37 0.92120 0.00585 0.00000 0.02132 0.02144 0.94264 D38 -1.19848 0.00551 0.00000 0.02246 0.02233 -1.17614 D39 -1.12990 0.00298 0.00000 0.01114 0.01066 -1.11924 D40 3.02482 0.00165 0.00000 0.01733 0.01685 3.04167 D41 0.90515 0.00132 0.00000 0.01847 0.01774 0.92289 D42 0.00220 -0.00238 0.00000 -0.04802 -0.04871 -0.04651 D43 3.12553 -0.00095 0.00000 -0.02937 -0.02873 3.09681 D44 2.17269 0.00020 0.00000 -0.00593 -0.00575 2.16695 D45 -2.02438 -0.00040 0.00000 -0.01046 -0.01056 -2.03494 D46 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D47 -2.08680 0.00060 0.00000 0.00456 0.00484 -2.08196 D48 -0.00068 0.00000 0.00000 0.00002 0.00002 -0.00066 D49 2.02308 0.00040 0.00000 0.01049 0.01059 2.03368 D50 -0.00071 0.00000 0.00000 0.00008 0.00008 -0.00063 D51 2.08541 -0.00061 0.00000 -0.00445 -0.00474 2.08067 D52 -2.17401 -0.00020 0.00000 0.00602 0.00583 -2.16818 D53 1.21011 -0.00041 0.00000 -0.00485 -0.00444 1.20567 D54 -0.44922 -0.00200 0.00000 -0.06934 -0.06869 -0.51791 D55 2.95794 0.00083 0.00000 0.00651 0.00721 2.96515 D56 -0.95974 -0.00129 0.00000 -0.00249 -0.00252 -0.96226 D57 -2.61906 -0.00288 0.00000 -0.06698 -0.06677 -2.68584 D58 0.78809 -0.00006 0.00000 0.00886 0.00913 0.79722 D59 -2.96778 0.00036 0.00000 -0.00692 -0.00698 -2.97476 D60 1.65608 -0.00123 0.00000 -0.07141 -0.07123 1.58485 D61 -1.21995 0.00159 0.00000 0.00444 0.00467 -1.21528 D62 -1.20837 0.00038 0.00000 0.00438 0.00397 -1.20440 D63 0.44998 0.00200 0.00000 0.06935 0.06870 0.51868 D64 -2.95660 -0.00084 0.00000 -0.00671 -0.00741 -2.96401 D65 2.96946 -0.00038 0.00000 0.00654 0.00659 2.97605 D66 -1.65537 0.00125 0.00000 0.07150 0.07132 -1.58405 D67 1.22123 -0.00160 0.00000 -0.00456 -0.00479 1.21644 D68 0.96137 0.00127 0.00000 0.00214 0.00216 0.96353 D69 2.61972 0.00290 0.00000 0.06711 0.06689 2.68661 D70 -0.78687 0.00006 0.00000 -0.00895 -0.00922 -0.79608 D71 1.19221 -0.00101 0.00000 -0.03514 -0.03553 1.15668 D72 -1.77178 0.00137 0.00000 -0.00093 -0.00113 -1.77291 D73 -0.46914 -0.00384 0.00000 -0.07812 -0.07823 -0.54737 D74 2.85005 -0.00146 0.00000 -0.04392 -0.04383 2.80622 D75 2.95002 -0.00052 0.00000 -0.00079 -0.00159 2.94843 D76 -0.01397 0.00186 0.00000 0.03341 0.03281 0.01884 D77 -2.96998 0.00280 0.00000 0.03651 0.03725 -2.93274 D78 -0.00078 0.00002 0.00000 0.00028 0.00029 -0.00050 D79 -0.00130 0.00002 0.00000 0.00034 0.00034 -0.00096 D80 2.96790 -0.00276 0.00000 -0.03589 -0.03662 2.93128 D81 -1.19175 0.00103 0.00000 0.03512 0.03551 -1.15624 D82 0.46991 0.00381 0.00000 0.07776 0.07787 0.54778 D83 -2.94984 0.00051 0.00000 0.00065 0.00144 -2.94840 D84 1.77275 -0.00136 0.00000 0.00086 0.00106 1.77380 D85 -2.84877 0.00142 0.00000 0.04349 0.04341 -2.80536 D86 0.01466 -0.00187 0.00000 -0.03361 -0.03302 -0.01836 Item Value Threshold Converged? Maximum Force 0.046044 0.000450 NO RMS Force 0.009706 0.000300 NO Maximum Displacement 0.162969 0.001800 NO RMS Displacement 0.036609 0.001200 NO Predicted change in Energy=-2.004120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446574 1.142678 0.243442 2 6 0 -0.300337 0.687307 1.065386 3 6 0 -0.298784 -0.685355 1.066717 4 6 0 -1.443424 -1.144961 0.244838 5 8 0 -2.073003 -0.002320 -0.252776 6 1 0 0.154341 1.345682 1.776321 7 1 0 0.157205 -1.341368 1.779013 8 8 0 -1.854595 -2.235356 -0.022380 9 8 0 -1.861322 2.231585 -0.024302 10 6 0 2.409012 0.775196 0.502927 11 6 0 2.411263 -0.768657 0.504575 12 6 0 1.303813 -1.362270 -0.327435 13 6 0 0.814491 -0.701746 -1.423675 14 6 0 0.812978 0.699117 -1.425679 15 1 0 3.355785 -1.128792 0.087939 16 1 0 2.363250 -1.147460 1.525447 17 1 0 2.359272 1.156027 1.522954 18 1 0 3.352750 1.137204 0.086144 19 1 0 1.152555 -2.426807 -0.226806 20 1 0 0.262546 -1.233873 -2.181637 21 1 0 0.260621 1.227894 -2.185680 22 6 0 1.300341 1.363783 -0.331060 23 1 0 1.146688 2.428276 -0.233567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482165 0.000000 3 C 2.310175 1.372663 0.000000 4 C 2.287641 2.310228 1.482203 0.000000 5 O 1.396304 2.314191 2.314185 1.396287 0.000000 6 H 2.225727 1.070336 2.198629 3.331906 3.300819 7 H 3.331752 2.198666 1.070348 2.225822 3.300764 8 O 3.412954 3.484381 2.451364 1.195587 2.255490 9 O 1.195584 2.451303 3.484305 3.412936 2.255513 10 C 3.881742 2.768511 3.127815 4.312178 4.611298 11 C 4.313270 3.128437 2.768988 3.881711 4.611886 12 C 3.763681 2.951951 2.229393 2.814611 3.641143 13 C 3.360594 3.060675 2.727948 2.842280 3.193402 14 C 2.843991 2.728555 3.060198 3.358958 3.193211 15 H 5.314735 4.197719 3.809267 4.801801 5.554886 16 H 4.626341 3.266914 2.740511 4.016309 4.914648 17 H 4.015196 2.739085 3.265593 4.624784 4.913252 18 H 4.801905 3.808723 4.197254 5.313827 5.554473 19 H 4.440476 3.671289 2.610027 2.933374 4.035224 20 H 3.801328 3.814568 3.341821 2.967494 3.269865 21 H 2.970254 3.343103 3.814648 3.800214 3.270373 22 C 2.815046 2.229316 2.951261 3.762140 3.640304 23 H 2.933480 2.610006 3.670807 4.439096 4.034175 6 7 8 9 10 6 H 0.000000 7 H 2.687053 0.000000 8 O 4.482743 2.844568 0.000000 9 O 2.844287 4.482453 4.466946 0.000000 10 C 2.651514 3.343483 5.245733 4.542553 0.000000 11 C 3.343870 2.651975 4.541633 5.247489 1.543856 12 C 3.616640 2.398389 3.291030 4.798517 2.545531 13 C 3.855870 3.331419 3.382248 4.209828 2.904419 14 C 3.332365 3.855342 4.206700 3.385882 2.504522 15 H 4.384393 3.624339 5.327731 6.206685 2.166510 16 H 3.340356 2.229021 4.622716 5.627315 2.178130 17 H 2.227529 3.339408 5.625496 4.622147 1.089936 18 H 3.623532 4.384135 6.205029 5.328829 1.093344 19 H 4.386414 2.488415 3.020164 5.552033 3.516251 20 H 4.725595 3.963509 3.185537 4.601555 3.981276 21 H 3.965177 4.725526 4.598707 3.190861 3.471186 22 C 2.398895 3.616215 4.796113 3.292916 1.507023 23 H 2.489259 4.386317 5.549934 3.021689 2.206481 11 12 13 14 15 11 C 0.000000 12 C 1.507005 0.000000 13 C 2.504457 1.370208 0.000000 14 C 2.904264 2.386708 1.400865 0.000000 15 H 1.093345 2.106570 2.987561 3.478240 0.000000 16 H 1.089943 2.145163 3.360750 3.810818 1.746970 17 H 2.178120 3.298447 3.810550 3.360688 2.876231 18 H 2.166515 3.258307 3.479088 2.987971 2.265998 19 H 2.206519 1.079927 2.126644 3.365116 2.576457 20 H 3.471188 2.130443 1.078104 2.147300 3.837987 21 H 3.981074 3.354143 2.147309 1.078104 4.505924 22 C 2.545532 2.726058 2.386685 1.370216 3.257811 23 H 3.516303 3.794963 3.365078 2.126614 4.199549 16 17 18 19 20 16 H 0.000000 17 H 2.303491 0.000000 18 H 2.875829 1.746934 0.000000 19 H 2.484533 4.165876 4.200115 0.000000 20 H 4.261795 4.881790 4.507128 2.456943 0.000000 21 H 4.882195 4.261863 3.838056 4.241412 2.461771 22 C 3.298899 2.145196 2.106604 3.794901 3.354023 23 H 4.166539 2.484823 2.576004 4.855091 4.241229 21 22 23 21 H 0.000000 22 C 2.130517 0.000000 23 H 2.456986 1.079936 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 -1.464793 -1.143123 -0.233030 2 6 0 -0.323184 -0.687029 -1.060992 3 6 0 -0.322125 0.685633 -1.061805 4 6 0 -1.462463 1.144517 -0.233565 5 8 0 -2.088932 0.001461 0.267011 6 1 0 0.127872 -1.344970 -1.774632 7 1 0 0.129768 1.342082 -1.776307 8 8 0 -1.872567 2.234663 0.036294 9 8 0 -1.877699 -2.232280 0.036537 10 6 0 2.389201 -0.774167 -0.513243 11 6 0 2.390895 0.769688 -0.514310 12 6 0 1.287755 1.362588 0.323911 13 6 0 0.804609 0.701470 1.422530 14 6 0 0.803605 -0.699394 1.424004 15 1 0 3.337531 1.130000 -0.102655 16 1 0 2.337223 1.148864 -1.534761 17 1 0 2.334075 -1.154625 -1.533132 18 1 0 3.335310 -1.135997 -0.101714 19 1 0 1.135577 2.427109 0.224512 20 1 0 0.256587 1.233111 2.183674 21 1 0 0.255557 -1.228658 2.186782 22 6 0 1.285270 -1.363467 0.326508 23 1 0 1.131469 -2.427978 0.229439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2494202 0.8844316 0.6645500 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4522887170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000146 -0.002059 -0.000187 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607636945 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0020 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 -0.011501568 0.007012151 -0.004354685 2 6 -0.000428511 -0.002673019 0.004454793 3 6 -0.000424380 0.002618950 0.004479005 4 6 -0.011476287 -0.007033111 -0.004362783 5 8 0.013680018 0.000021106 0.003360688 6 1 -0.004123186 -0.003823648 -0.001142477 7 1 -0.004133122 0.003816473 -0.001150067 8 8 0.006585760 0.003290312 0.005038023 9 8 0.006624080 -0.003272150 0.004994448 10 6 0.008423444 0.008260399 0.005999738 11 6 0.008450924 -0.008229526 0.006005559 12 6 -0.007483459 -0.004152914 -0.004532330 13 6 0.003904988 -0.001442801 -0.004954944 14 6 0.003906640 0.001443549 -0.004964966 15 1 -0.004838184 0.001830572 0.001482839 16 1 0.000960033 0.000653458 -0.005335597 17 1 0.000970322 -0.000659306 -0.005334474 18 1 -0.004835616 -0.001846444 0.001477064 19 1 0.000326755 0.004165803 -0.002744638 20 1 0.001289628 0.001761439 0.004419712 21 1 0.001246544 -0.001745436 0.004456124 22 6 -0.007471932 0.004176446 -0.004562959 23 1 0.000347110 -0.004172303 -0.002728072 ------------------------------------------------------------------- Cartesian Forces: Max 0.013680018 RMS 0.004988108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008886013 RMS 0.002358056 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 --- -0.03289 0.00040 0.00542 0.00881 0.01073 Eigenvalues --- 0.01524 0.01569 0.01778 0.02005 0.02163 Eigenvalues --- 0.02431 0.02874 0.03275 0.03545 0.03761 Eigenvalues --- 0.03989 0.04288 0.04482 0.04745 0.04916 Eigenvalues --- 0.04917 0.05448 0.05667 0.06164 0.07160 Eigenvalues --- 0.07339 0.09019 0.09343 0.10412 0.10809 Eigenvalues --- 0.11115 0.13105 0.13673 0.13918 0.14052 Eigenvalues --- 0.15277 0.17401 0.20523 0.21091 0.24128 Eigenvalues --- 0.25807 0.27246 0.27799 0.28465 0.28647 Eigenvalues --- 0.29720 0.30090 0.31220 0.32955 0.33516 Eigenvalues --- 0.33632 0.34028 0.34067 0.34653 0.35258 Eigenvalues --- 0.35628 0.36168 0.36857 0.48503 0.48830 Eigenvalues --- 0.49413 0.85009 0.87164 Eigenvectors required to have negative eigenvalues: R6 R9 D73 D82 D10 1 0.51533 0.51505 0.16069 -0.16046 -0.15480 D12 D54 D63 D66 D60 1 0.15468 0.15089 -0.15081 -0.13806 0.13806 RFO step: Lambda0=2.022786832D-04 Lambda=-5.37270214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02810282 RMS(Int)= 0.00097209 Iteration 2 RMS(Cart)= 0.00097215 RMS(Int)= 0.00026489 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00026489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80089 -0.00226 0.00000 -0.00293 -0.00291 2.79797 R2 2.63863 -0.00206 0.00000 -0.00634 -0.00638 2.63225 R3 2.25933 -0.00640 0.00000 -0.00723 -0.00723 2.25210 R4 2.59396 -0.00318 0.00000 -0.01203 -0.01198 2.58198 R5 2.02264 -0.00486 0.00000 -0.01006 -0.01006 2.01258 R6 4.21280 0.00587 0.00000 0.02819 0.02819 4.24099 R7 2.80096 -0.00227 0.00000 -0.00296 -0.00295 2.79801 R8 2.02266 -0.00487 0.00000 -0.01007 -0.01007 2.01259 R9 4.21294 0.00587 0.00000 0.02796 0.02796 4.24090 R10 2.63860 -0.00206 0.00000 -0.00629 -0.00634 2.63226 R11 2.25933 -0.00639 0.00000 -0.00724 -0.00724 2.25209 R12 2.91746 0.00467 0.00000 0.02767 0.02772 2.94518 R13 2.05968 -0.00527 0.00000 -0.01584 -0.01584 2.04384 R14 2.06612 -0.00535 0.00000 -0.01610 -0.01610 2.05002 R15 2.84786 0.00412 0.00000 0.01806 0.01807 2.86593 R16 2.84783 0.00412 0.00000 0.01808 0.01810 2.86592 R17 2.06612 -0.00535 0.00000 -0.01610 -0.01610 2.05002 R18 2.05969 -0.00527 0.00000 -0.01586 -0.01586 2.04384 R19 2.58932 -0.00163 0.00000 -0.00331 -0.00334 2.58598 R20 2.04077 -0.00441 0.00000 -0.01161 -0.01161 2.02915 R21 2.64725 -0.00076 0.00000 -0.00373 -0.00377 2.64348 R22 2.03732 -0.00464 0.00000 -0.01141 -0.01141 2.02591 R23 2.03732 -0.00464 0.00000 -0.01141 -0.01141 2.02591 R24 2.58933 -0.00165 0.00000 -0.00333 -0.00335 2.58598 R25 2.04078 -0.00441 0.00000 -0.01162 -0.01162 2.02916 A1 1.86721 -0.00373 0.00000 -0.01457 -0.01541 1.85180 A2 2.30809 -0.00515 0.00000 -0.01502 -0.01465 2.29344 A3 2.10789 0.00888 0.00000 0.02958 0.02996 2.13784 A4 1.88457 0.00148 0.00000 0.00492 0.00448 1.88904 A5 2.10352 -0.00131 0.00000 0.00325 0.00393 2.10746 A6 1.68572 -0.00236 0.00000 -0.04116 -0.04105 1.64467 A7 2.23190 -0.00032 0.00000 -0.01533 -0.01573 2.21616 A8 1.87889 0.00006 0.00000 -0.00056 -0.00071 1.87818 A9 1.49513 0.00207 0.00000 0.05276 0.05295 1.54807 A10 1.88459 0.00148 0.00000 0.00485 0.00440 1.88899 A11 2.23195 -0.00032 0.00000 -0.01534 -0.01573 2.21622 A12 1.87952 0.00002 0.00000 -0.00118 -0.00133 1.87819 A13 2.10360 -0.00131 0.00000 0.00316 0.00384 2.10744 A14 1.68527 -0.00234 0.00000 -0.04059 -0.04048 1.64479 A15 1.49454 0.00209 0.00000 0.05327 0.05345 1.54800 A16 1.86718 -0.00372 0.00000 -0.01452 -0.01536 1.85182 A17 2.30813 -0.00516 0.00000 -0.01506 -0.01468 2.29345 A18 2.10787 0.00889 0.00000 0.02956 0.02995 2.13782 A19 1.91997 0.00440 0.00000 0.01488 0.01347 1.93343 A20 1.92674 0.00092 0.00000 0.00949 0.00969 1.93642 A21 1.90736 0.00058 0.00000 -0.00697 -0.00715 1.90021 A22 1.97385 -0.00138 0.00000 -0.00839 -0.00856 1.96529 A23 1.85506 -0.00038 0.00000 0.00668 0.00669 1.86175 A24 1.92609 0.00031 0.00000 0.00394 0.00400 1.93009 A25 1.86997 -0.00001 0.00000 -0.00443 -0.00449 1.86548 A26 1.97386 -0.00138 0.00000 -0.00834 -0.00851 1.96536 A27 1.90735 0.00057 0.00000 -0.00700 -0.00719 1.90017 A28 1.92674 0.00092 0.00000 0.00950 0.00970 1.93644 A29 1.86995 -0.00001 0.00000 -0.00449 -0.00455 1.86540 A30 1.92606 0.00031 0.00000 0.00400 0.00405 1.93011 A31 1.85511 -0.00038 0.00000 0.00665 0.00666 1.86176 A32 1.63424 0.00041 0.00000 0.00115 0.00125 1.63549 A33 1.66818 0.00093 0.00000 0.03239 0.03252 1.70070 A34 1.71161 0.00023 0.00000 0.00338 0.00346 1.71507 A35 2.11093 -0.00003 0.00000 -0.01079 -0.01111 2.09982 A36 2.02614 -0.00021 0.00000 0.01008 0.00993 2.03607 A37 2.09407 -0.00031 0.00000 -0.01222 -0.01256 2.08151 A38 2.07555 0.00067 0.00000 0.00105 0.00081 2.07635 A39 2.10293 -0.00122 0.00000 -0.00758 -0.00771 2.09521 A40 2.08520 0.00030 0.00000 -0.00001 -0.00023 2.08497 A41 2.08522 0.00031 0.00000 -0.00003 -0.00026 2.08496 A42 2.07551 0.00067 0.00000 0.00114 0.00090 2.07640 A43 2.10304 -0.00123 0.00000 -0.00770 -0.00784 2.09520 A44 1.63389 0.00040 0.00000 0.00124 0.00135 1.63524 A45 1.66878 0.00092 0.00000 0.03188 0.03200 1.70078 A46 1.71166 0.00024 0.00000 0.00346 0.00354 1.71520 A47 2.11099 -0.00002 0.00000 -0.01076 -0.01108 2.09991 A48 2.02605 -0.00021 0.00000 0.01015 0.01000 2.03605 A49 2.09400 -0.00031 0.00000 -0.01220 -0.01253 2.08146 D1 -0.02875 -0.00101 0.00000 -0.04912 -0.04885 -0.07761 D2 -2.82410 -0.00063 0.00000 -0.02700 -0.02661 -2.85070 D3 1.90858 -0.00151 0.00000 -0.06464 -0.06441 1.84417 D4 3.11422 0.00015 0.00000 -0.03497 -0.03494 3.07928 D5 0.31887 0.00054 0.00000 -0.01284 -0.01269 0.30618 D6 -1.23164 -0.00035 0.00000 -0.05048 -0.05049 -1.28213 D7 0.04694 0.00181 0.00000 0.08263 0.08299 0.12993 D8 -3.09584 0.00080 0.00000 0.07040 0.07058 -3.02526 D9 0.00071 -0.00001 0.00000 -0.00063 -0.00063 0.00007 D10 -2.76195 0.00064 0.00000 0.01883 0.01841 -2.74354 D11 1.80311 -0.00204 0.00000 -0.04488 -0.04492 1.75819 D12 2.76289 -0.00064 0.00000 -0.01957 -0.01915 2.74373 D13 0.00023 0.00000 0.00000 -0.00011 -0.00011 0.00012 D14 -1.71789 -0.00268 0.00000 -0.06381 -0.06344 -1.78133 D15 -1.80194 0.00203 0.00000 0.04396 0.04401 -1.75793 D16 1.71859 0.00268 0.00000 0.06342 0.06305 1.78164 D17 0.00047 0.00000 0.00000 -0.00028 -0.00028 0.00019 D18 -3.06589 -0.00201 0.00000 0.00230 0.00221 -3.06368 D19 -0.94352 -0.00184 0.00000 -0.00412 -0.00420 -0.94772 D20 1.17533 -0.00191 0.00000 -0.00878 -0.00878 1.16655 D21 -1.12384 -0.00131 0.00000 -0.00844 -0.00861 -1.13245 D22 0.99852 -0.00115 0.00000 -0.01487 -0.01501 0.98351 D23 3.11738 -0.00121 0.00000 -0.01953 -0.01959 3.09778 D24 1.11831 -0.00093 0.00000 -0.00653 -0.00609 1.11222 D25 -3.04251 -0.00076 0.00000 -0.01296 -0.01249 -3.05500 D26 -0.92366 -0.00082 0.00000 -0.01762 -0.01707 -0.94073 D27 0.02758 0.00103 0.00000 0.05018 0.04991 0.07749 D28 -3.11602 -0.00013 0.00000 0.03655 0.03652 -3.07950 D29 2.82335 0.00063 0.00000 0.02760 0.02720 2.85056 D30 -0.32024 -0.00053 0.00000 0.01397 0.01382 -0.30643 D31 -1.91025 0.00156 0.00000 0.06616 0.06592 -1.84433 D32 1.22933 0.00040 0.00000 0.05253 0.05254 1.28187 D33 1.12286 0.00132 0.00000 0.00898 0.00915 1.13201 D34 -0.99942 0.00116 0.00000 0.01538 0.01552 -0.98390 D35 -3.11820 0.00122 0.00000 0.01997 0.02003 -3.09817 D36 3.06492 0.00201 0.00000 -0.00179 -0.00169 3.06323 D37 0.94264 0.00185 0.00000 0.00460 0.00468 0.94732 D38 -1.17614 0.00191 0.00000 0.00920 0.00919 -1.16695 D39 -1.11924 0.00092 0.00000 0.00698 0.00654 -1.11270 D40 3.04167 0.00076 0.00000 0.01337 0.01291 3.05458 D41 0.92289 0.00082 0.00000 0.01797 0.01743 0.94031 D42 -0.04651 -0.00182 0.00000 -0.08301 -0.08337 -0.12989 D43 3.09681 -0.00080 0.00000 -0.07122 -0.07141 3.02539 D44 2.16695 0.00010 0.00000 0.00655 0.00661 2.17356 D45 -2.03494 -0.00041 0.00000 -0.00925 -0.00924 -2.04418 D46 -0.00061 0.00000 0.00000 0.00016 0.00016 -0.00044 D47 -2.08196 0.00050 0.00000 0.01601 0.01606 -2.06589 D48 -0.00066 0.00000 0.00000 0.00022 0.00022 -0.00044 D49 2.03368 0.00041 0.00000 0.00963 0.00962 2.04329 D50 -0.00063 0.00000 0.00000 0.00028 0.00028 -0.00035 D51 2.08067 -0.00050 0.00000 -0.01551 -0.01557 2.06510 D52 -2.16818 -0.00009 0.00000 -0.00610 -0.00617 -2.17435 D53 1.20567 0.00007 0.00000 0.00193 0.00207 1.20775 D54 -0.51791 -0.00126 0.00000 -0.03465 -0.03447 -0.55238 D55 2.96515 0.00052 0.00000 0.00806 0.00837 2.97352 D56 -0.96226 -0.00035 0.00000 -0.00737 -0.00738 -0.96964 D57 -2.68584 -0.00168 0.00000 -0.04395 -0.04393 -2.72976 D58 0.79722 0.00009 0.00000 -0.00124 -0.00108 0.79614 D59 -2.97476 -0.00006 0.00000 -0.01485 -0.01487 -2.98962 D60 1.58485 -0.00139 0.00000 -0.05144 -0.05141 1.53343 D61 -1.21528 0.00038 0.00000 -0.00873 -0.00856 -1.22385 D62 -1.20440 -0.00009 0.00000 -0.00272 -0.00286 -1.20726 D63 0.51868 0.00126 0.00000 0.03441 0.03423 0.55291 D64 -2.96401 -0.00052 0.00000 -0.00870 -0.00901 -2.97303 D65 2.97605 0.00004 0.00000 0.01412 0.01413 2.99018 D66 -1.58405 0.00139 0.00000 0.05125 0.05122 -1.53283 D67 1.21644 -0.00039 0.00000 0.00814 0.00798 1.22442 D68 0.96353 0.00034 0.00000 0.00667 0.00668 0.97021 D69 2.68661 0.00169 0.00000 0.04380 0.04378 2.73039 D70 -0.79608 -0.00009 0.00000 0.00070 0.00053 -0.79555 D71 1.15668 -0.00087 0.00000 -0.02026 -0.02048 1.13620 D72 -1.77291 0.00046 0.00000 0.01483 0.01474 -1.75817 D73 -0.54737 -0.00193 0.00000 -0.03970 -0.03972 -0.58709 D74 2.80622 -0.00060 0.00000 -0.00461 -0.00450 2.80172 D75 2.94843 -0.00011 0.00000 0.00078 0.00031 2.94875 D76 0.01884 0.00122 0.00000 0.03586 0.03553 0.05438 D77 -2.93274 0.00152 0.00000 0.03644 0.03671 -2.89603 D78 -0.00050 0.00001 0.00000 0.00043 0.00043 -0.00007 D79 -0.00096 0.00002 0.00000 0.00077 0.00077 -0.00018 D80 2.93128 -0.00150 0.00000 -0.03524 -0.03551 2.89577 D81 -1.15624 0.00088 0.00000 0.01999 0.02021 -1.13603 D82 0.54778 0.00192 0.00000 0.03922 0.03925 0.58703 D83 -2.94840 0.00010 0.00000 -0.00083 -0.00036 -2.94877 D84 1.77380 -0.00046 0.00000 -0.01544 -0.01535 1.75845 D85 -2.80536 0.00058 0.00000 0.00380 0.00369 -2.80167 D86 -0.01836 -0.00123 0.00000 -0.03625 -0.03592 -0.05428 Item Value Threshold Converged? Maximum Force 0.008886 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.162156 0.001800 NO RMS Displacement 0.028065 0.001200 NO Predicted change in Energy=-2.854189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429424 1.144989 0.238227 2 6 0 -0.313357 0.683883 1.094979 3 6 0 -0.311829 -0.682440 1.096475 4 6 0 -1.426833 -1.147843 0.240629 5 8 0 -1.987193 -0.002641 -0.320418 6 1 0 0.107366 1.325759 1.833383 7 1 0 0.110221 -1.321807 1.836305 8 8 0 -1.831825 -2.242524 -0.000080 9 8 0 -1.836945 2.238251 -0.004654 10 6 0 2.409165 0.782595 0.500735 11 6 0 2.411187 -0.775927 0.502393 12 6 0 1.284625 -1.361249 -0.327230 13 6 0 0.827131 -0.700403 -1.434756 14 6 0 0.825493 0.698462 -1.436461 15 1 0 3.339787 -1.126072 0.064278 16 1 0 2.379791 -1.161604 1.512355 17 1 0 2.376317 1.170320 1.509866 18 1 0 3.337033 1.134262 0.062292 19 1 0 1.125227 -2.419911 -0.244559 20 1 0 0.272444 -1.229222 -2.184420 21 1 0 0.269709 1.224146 -2.187513 22 6 0 1.281345 1.363134 -0.330548 23 1 0 1.119436 2.421625 -0.250571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480624 0.000000 3 C 2.307619 1.366324 0.000000 4 C 2.292835 2.307588 1.480644 0.000000 5 O 1.392927 2.297040 2.297076 1.392934 0.000000 6 H 2.222369 1.065013 2.179821 3.318032 3.284918 7 H 3.318048 2.179857 1.065019 2.222382 3.284935 8 O 3.419643 3.474011 2.438582 1.191757 2.268001 9 O 1.191758 2.438559 3.474032 3.419648 2.268013 10 C 3.864583 2.788368 3.147227 4.302223 4.540799 11 C 4.302324 3.147276 2.788636 3.864873 4.541006 12 C 3.737249 2.959526 2.244189 2.778491 3.542691 13 C 3.361009 3.101052 2.775731 2.843848 3.106291 14 C 2.844049 2.775857 3.100993 3.360721 3.106172 15 H 5.285201 4.205205 3.820542 4.769931 5.457729 16 H 4.631834 3.291363 2.765388 4.013460 4.875736 17 H 4.012651 2.764616 3.290857 4.631284 4.875039 18 H 4.769715 3.820293 4.205251 5.285284 5.457692 19 H 4.412237 3.673884 2.623416 2.892504 3.941587 20 H 3.795056 3.841562 3.377073 2.962268 3.175684 21 H 2.962690 3.377367 3.841593 3.794794 3.175635 22 C 2.778373 2.244234 2.959556 3.737041 3.542427 23 H 2.892301 2.623575 3.673999 4.412014 3.941204 6 7 8 9 10 6 H 0.000000 7 H 2.647569 0.000000 8 O 4.455860 2.826937 0.000000 9 O 2.826900 4.455850 4.480780 0.000000 10 C 2.714637 3.390781 5.233369 4.517057 0.000000 11 C 3.390606 2.715096 4.517359 5.233450 1.558524 12 C 3.643378 2.462045 3.255139 4.775422 2.558552 13 C 3.912049 3.405869 3.392120 4.216418 2.906586 14 C 3.406036 3.912045 4.215913 3.392580 2.503562 15 H 4.426032 3.688968 5.291141 6.174300 2.167848 16 H 3.384369 2.298163 4.603645 5.625051 2.191837 17 H 2.297164 3.384146 5.624579 4.602806 1.081552 18 H 3.688385 4.426252 6.174436 5.290872 1.084824 19 H 4.402719 2.562434 2.972439 5.525441 3.529873 20 H 4.764234 4.025061 3.197822 4.606981 3.977820 21 H 4.025455 4.764287 4.606420 3.198637 3.463946 22 C 2.462157 3.643582 4.775123 3.255114 1.516587 23 H 2.562824 4.403050 5.525122 2.972253 2.216818 11 12 13 14 15 11 C 0.000000 12 C 1.516581 0.000000 13 C 2.503495 1.368442 0.000000 14 C 2.906442 2.384032 1.398868 0.000000 15 H 1.084825 2.105298 2.956643 3.450046 0.000000 16 H 1.081552 2.150191 3.362874 3.817225 1.737752 17 H 2.191824 3.312938 3.817117 3.362818 2.879482 18 H 2.167880 3.254486 3.450617 2.957028 2.260336 19 H 2.216825 1.073782 2.112377 3.351824 2.583346 20 H 3.463909 2.119221 1.072065 2.140392 3.804718 21 H 3.977665 3.342900 2.140386 1.072063 4.474312 22 C 2.558499 2.724388 2.384067 1.368442 3.254108 23 H 3.529860 3.787255 3.351835 2.112351 4.197052 16 17 18 19 20 16 H 0.000000 17 H 2.331928 0.000000 18 H 2.879235 1.737742 0.000000 19 H 2.498802 4.187241 4.197426 0.000000 20 H 4.255776 4.881786 4.474984 2.430646 0.000000 21 H 4.881934 4.255739 3.805020 4.217361 2.453372 22 C 3.313183 2.150178 2.105365 3.787242 3.342909 23 H 4.187593 2.498930 2.583201 4.841543 4.217328 21 22 23 21 H 0.000000 22 C 2.119209 0.000000 23 H 2.430584 1.073785 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 -1.457184 -1.146396 -0.224221 2 6 0 -0.349219 -0.683220 -1.090321 3 6 0 -0.349170 0.683104 -1.090441 4 6 0 -1.457075 1.146439 -0.224314 5 8 0 -2.011232 0.000067 0.340492 6 1 0 0.065658 -1.323896 -1.833061 7 1 0 0.065647 1.323673 -1.833316 8 8 0 -1.861101 2.240437 0.021073 9 8 0 -1.861372 -2.240343 0.021135 10 6 0 2.378547 -0.779585 -0.520230 11 6 0 2.378882 0.778939 -0.520320 12 6 0 1.259059 1.362206 0.319809 13 6 0 0.812068 0.699750 1.430657 14 6 0 0.811947 -0.699117 1.430953 15 1 0 3.310937 1.129647 -0.090062 16 1 0 2.338158 1.165600 -1.529573 17 1 0 2.337209 -1.166328 -1.529425 18 1 0 3.310626 -1.130689 -0.090350 19 1 0 1.097802 2.420778 0.239625 20 1 0 0.263453 1.227213 2.185725 21 1 0 0.263378 -1.226159 2.186346 22 6 0 1.258732 -1.362181 0.320385 23 1 0 1.097259 -2.420765 0.240763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366696 0.8951495 0.6723876 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6857380234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000235 -0.002753 -0.000367 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610399010 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0019 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 0.000304194 0.000782393 -0.000498169 2 6 -0.001270812 -0.000521166 0.002085363 3 6 -0.001275591 0.000526230 0.002077004 4 6 0.000308866 -0.000785058 -0.000510425 5 8 -0.000314785 -0.000005265 -0.000782715 6 1 -0.000101861 0.000175471 -0.000303303 7 1 -0.000097061 -0.000170916 -0.000302008 8 8 -0.000186287 0.000008504 0.000614561 9 8 -0.000185062 -0.000008589 0.000606178 10 6 -0.000092163 0.000536596 0.000590110 11 6 -0.000082030 -0.000540470 0.000590687 12 6 0.000779680 0.000012191 -0.002491819 13 6 0.000834080 -0.001066462 0.000449710 14 6 0.000842056 0.001073498 0.000437290 15 1 0.000064855 0.000019439 -0.000232825 16 1 0.000121703 -0.000179837 0.000153126 17 1 0.000126973 0.000183101 0.000150044 18 1 0.000063869 -0.000024519 -0.000237744 19 1 -0.000040050 -0.000157507 -0.000045956 20 1 -0.000268719 -0.000014463 0.000088331 21 1 -0.000276501 0.000014438 0.000091472 22 6 0.000788268 -0.000012833 -0.002488501 23 1 -0.000043623 0.000155223 -0.000040413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491819 RMS 0.000718929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071738 RMS 0.000301830 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 --- -0.02963 0.00040 0.00542 0.01058 0.01072 Eigenvalues --- 0.01523 0.01565 0.01778 0.02003 0.02173 Eigenvalues --- 0.02419 0.02873 0.03269 0.03467 0.03758 Eigenvalues --- 0.03988 0.04320 0.04481 0.04798 0.04910 Eigenvalues --- 0.04914 0.05437 0.05658 0.06143 0.07139 Eigenvalues --- 0.07158 0.09015 0.09341 0.10407 0.10767 Eigenvalues --- 0.11077 0.13094 0.13665 0.13894 0.14006 Eigenvalues --- 0.15247 0.17365 0.20515 0.21075 0.24076 Eigenvalues --- 0.25763 0.27183 0.27798 0.28464 0.28646 Eigenvalues --- 0.29681 0.30105 0.31217 0.32971 0.33521 Eigenvalues --- 0.33631 0.34026 0.34075 0.34660 0.35232 Eigenvalues --- 0.35632 0.36167 0.36868 0.48472 0.48812 Eigenvalues --- 0.49393 0.85003 0.87167 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D12 D73 1 0.52240 0.52199 -0.15610 0.15551 0.15397 D82 D30 D5 D63 D54 1 -0.15394 0.14835 -0.14764 -0.14406 0.14396 RFO step: Lambda0=2.044254983D-04 Lambda=-1.17998705D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597496 RMS(Int)= 0.00004986 Iteration 2 RMS(Cart)= 0.00005383 RMS(Int)= 0.00002381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79797 0.00027 0.00000 0.00054 0.00054 2.79852 R2 2.63225 0.00065 0.00000 0.00266 0.00264 2.63489 R3 2.25210 -0.00007 0.00000 0.00061 0.00061 2.25270 R4 2.58198 0.00030 0.00000 0.00837 0.00837 2.59035 R5 2.01258 -0.00014 0.00000 0.00064 0.00064 2.01322 R6 4.24099 0.00207 0.00000 -0.03064 -0.03065 4.21034 R7 2.79801 0.00027 0.00000 0.00051 0.00052 2.79853 R8 2.01259 -0.00015 0.00000 0.00063 0.00063 2.01322 R9 4.24090 0.00207 0.00000 -0.03071 -0.03072 4.21019 R10 2.63226 0.00065 0.00000 0.00262 0.00260 2.63486 R11 2.25209 -0.00007 0.00000 0.00061 0.00061 2.25270 R12 2.94518 0.00072 0.00000 0.00343 0.00344 2.94862 R13 2.04384 0.00020 0.00000 0.00110 0.00110 2.04494 R14 2.05002 0.00014 0.00000 0.00130 0.00130 2.05132 R15 2.86593 0.00036 0.00000 0.00226 0.00226 2.86820 R16 2.86592 0.00036 0.00000 0.00228 0.00228 2.86820 R17 2.05002 0.00014 0.00000 0.00129 0.00129 2.05131 R18 2.04384 0.00020 0.00000 0.00110 0.00110 2.04494 R19 2.58598 -0.00076 0.00000 0.00496 0.00497 2.59095 R20 2.02915 0.00016 0.00000 0.00085 0.00085 2.03000 R21 2.64348 0.00081 0.00000 -0.00626 -0.00623 2.63725 R22 2.02591 0.00008 0.00000 0.00070 0.00070 2.02661 R23 2.02591 0.00009 0.00000 0.00071 0.00071 2.02661 R24 2.58598 -0.00075 0.00000 0.00494 0.00496 2.59094 R25 2.02916 0.00016 0.00000 0.00084 0.00084 2.03000 A1 1.85180 0.00006 0.00000 0.00076 0.00076 1.85256 A2 2.29344 -0.00028 0.00000 -0.00122 -0.00122 2.29222 A3 2.13784 0.00023 0.00000 0.00053 0.00052 2.13836 A4 1.88904 0.00005 0.00000 -0.00112 -0.00113 1.88791 A5 2.10746 -0.00022 0.00000 -0.00518 -0.00528 2.10218 A6 1.64467 0.00001 0.00000 0.00177 0.00179 1.64646 A7 2.21616 0.00018 0.00000 -0.00123 -0.00132 2.21484 A8 1.87818 -0.00013 0.00000 -0.00004 -0.00006 1.87812 A9 1.54807 0.00005 0.00000 0.01530 0.01533 1.56340 A10 1.88899 0.00005 0.00000 -0.00106 -0.00107 1.88791 A11 2.21622 0.00018 0.00000 -0.00129 -0.00138 2.21484 A12 1.87819 -0.00012 0.00000 -0.00007 -0.00009 1.87810 A13 2.10744 -0.00022 0.00000 -0.00519 -0.00528 2.10216 A14 1.64479 0.00000 0.00000 0.00171 0.00173 1.64652 A15 1.54800 0.00005 0.00000 0.01539 0.01542 1.56341 A16 1.85182 0.00006 0.00000 0.00075 0.00075 1.85257 A17 2.29345 -0.00029 0.00000 -0.00125 -0.00125 2.29220 A18 2.13782 0.00023 0.00000 0.00057 0.00057 2.13838 A19 1.93343 -0.00022 0.00000 -0.00096 -0.00099 1.93245 A20 1.93642 0.00014 0.00000 0.00252 0.00255 1.93897 A21 1.90021 -0.00006 0.00000 -0.00174 -0.00175 1.89846 A22 1.96529 -0.00009 0.00000 -0.00296 -0.00299 1.96230 A23 1.86175 0.00000 0.00000 0.00172 0.00172 1.86347 A24 1.93009 0.00007 0.00000 0.00150 0.00151 1.93160 A25 1.86548 -0.00007 0.00000 -0.00100 -0.00100 1.86449 A26 1.96536 -0.00009 0.00000 -0.00302 -0.00304 1.96231 A27 1.90017 -0.00006 0.00000 -0.00172 -0.00173 1.89844 A28 1.93644 0.00014 0.00000 0.00252 0.00254 1.93898 A29 1.86540 -0.00007 0.00000 -0.00091 -0.00091 1.86449 A30 1.93011 0.00007 0.00000 0.00148 0.00149 1.93160 A31 1.86176 0.00000 0.00000 0.00170 0.00170 1.86346 A32 1.63549 -0.00011 0.00000 0.00377 0.00381 1.63931 A33 1.70070 0.00019 0.00000 0.01238 0.01240 1.71311 A34 1.71507 -0.00006 0.00000 0.00028 0.00027 1.71534 A35 2.09982 0.00000 0.00000 -0.00430 -0.00440 2.09542 A36 2.03607 -0.00002 0.00000 -0.00038 -0.00040 2.03566 A37 2.08151 0.00001 0.00000 -0.00174 -0.00178 2.07973 A38 2.07635 0.00010 0.00000 -0.00200 -0.00204 2.07432 A39 2.09521 -0.00008 0.00000 -0.00054 -0.00053 2.09469 A40 2.08497 -0.00004 0.00000 0.00096 0.00097 2.08594 A41 2.08496 -0.00004 0.00000 0.00097 0.00097 2.08594 A42 2.07640 0.00010 0.00000 -0.00205 -0.00209 2.07431 A43 2.09520 -0.00008 0.00000 -0.00051 -0.00050 2.09469 A44 1.63524 -0.00011 0.00000 0.00397 0.00401 1.63925 A45 1.70078 0.00019 0.00000 0.01233 0.01235 1.71313 A46 1.71520 -0.00006 0.00000 0.00017 0.00016 1.71536 A47 2.09991 0.00000 0.00000 -0.00439 -0.00449 2.09542 A48 2.03605 -0.00002 0.00000 -0.00035 -0.00038 2.03567 A49 2.08146 0.00001 0.00000 -0.00169 -0.00172 2.07974 D1 -0.07761 -0.00002 0.00000 -0.00651 -0.00650 -0.08411 D2 -2.85070 -0.00010 0.00000 0.01235 0.01232 -2.83838 D3 1.84417 -0.00014 0.00000 -0.00611 -0.00612 1.83805 D4 3.07928 -0.00021 0.00000 -0.01229 -0.01228 3.06700 D5 0.30618 -0.00029 0.00000 0.00657 0.00655 0.31273 D6 -1.28213 -0.00034 0.00000 -0.01189 -0.01189 -1.29403 D7 0.12993 0.00001 0.00000 0.01087 0.01085 0.14078 D8 -3.02526 0.00017 0.00000 0.01599 0.01597 -3.00929 D9 0.00007 0.00000 0.00000 0.00004 0.00004 0.00011 D10 -2.74354 0.00003 0.00000 0.02150 0.02151 -2.72203 D11 1.75819 -0.00003 0.00000 0.00152 0.00153 1.75972 D12 2.74373 -0.00003 0.00000 -0.02141 -0.02141 2.72232 D13 0.00012 0.00000 0.00000 0.00006 0.00006 0.00018 D14 -1.78133 -0.00005 0.00000 -0.01993 -0.01993 -1.80126 D15 -1.75793 0.00003 0.00000 -0.00150 -0.00150 -1.75943 D16 1.78164 0.00005 0.00000 0.01997 0.01997 1.80161 D17 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D18 -3.06368 -0.00019 0.00000 -0.00112 -0.00112 -3.06480 D19 -0.94772 -0.00018 0.00000 -0.00292 -0.00292 -0.95065 D20 1.16655 -0.00014 0.00000 -0.00157 -0.00155 1.16499 D21 -1.13245 -0.00016 0.00000 -0.00167 -0.00168 -1.13413 D22 0.98351 -0.00015 0.00000 -0.00348 -0.00349 0.98002 D23 3.09778 -0.00011 0.00000 -0.00212 -0.00212 3.09566 D24 1.11222 0.00002 0.00000 0.00294 0.00293 1.11515 D25 -3.05500 0.00003 0.00000 0.00113 0.00113 -3.05388 D26 -0.94073 0.00007 0.00000 0.00249 0.00250 -0.93824 D27 0.07749 0.00002 0.00000 0.00645 0.00644 0.08393 D28 -3.07950 0.00022 0.00000 0.01227 0.01225 -3.06725 D29 2.85056 0.00010 0.00000 -0.01245 -0.01241 2.83815 D30 -0.30643 0.00029 0.00000 -0.00663 -0.00660 -0.31303 D31 -1.84433 0.00014 0.00000 0.00609 0.00610 -1.83823 D32 1.28187 0.00034 0.00000 0.01190 0.01190 1.29378 D33 1.13201 0.00016 0.00000 0.00181 0.00183 1.13384 D34 -0.98390 0.00016 0.00000 0.00355 0.00356 -0.98033 D35 -3.09817 0.00011 0.00000 0.00221 0.00221 -3.09595 D36 3.06323 0.00020 0.00000 0.00129 0.00130 3.06452 D37 0.94732 0.00019 0.00000 0.00303 0.00303 0.95035 D38 -1.16695 0.00015 0.00000 0.00169 0.00168 -1.16527 D39 -1.11270 -0.00002 0.00000 -0.00277 -0.00275 -1.11545 D40 3.05458 -0.00003 0.00000 -0.00102 -0.00102 3.05356 D41 0.94031 -0.00007 0.00000 -0.00236 -0.00237 0.93794 D42 -0.12989 -0.00001 0.00000 -0.01084 -0.01083 -0.14071 D43 3.02539 -0.00018 0.00000 -0.01599 -0.01598 3.00941 D44 2.17356 0.00014 0.00000 0.00214 0.00214 2.17570 D45 -2.04418 -0.00004 0.00000 -0.00198 -0.00198 -2.04616 D46 -0.00044 0.00000 0.00000 0.00051 0.00051 0.00007 D47 -2.06589 0.00018 0.00000 0.00464 0.00465 -2.06124 D48 -0.00044 0.00000 0.00000 0.00053 0.00053 0.00009 D49 2.04329 0.00004 0.00000 0.00302 0.00302 2.04631 D50 -0.00035 0.00000 0.00000 0.00044 0.00044 0.00009 D51 2.06510 -0.00018 0.00000 -0.00367 -0.00368 2.06143 D52 -2.17435 -0.00014 0.00000 -0.00118 -0.00118 -2.17553 D53 1.20775 0.00021 0.00000 -0.00140 -0.00138 1.20636 D54 -0.55238 0.00006 0.00000 -0.01748 -0.01745 -0.56983 D55 2.97352 0.00008 0.00000 0.00082 0.00084 2.97436 D56 -0.96964 0.00004 0.00000 -0.00366 -0.00366 -0.97329 D57 -2.72976 -0.00011 0.00000 -0.01974 -0.01973 -2.74949 D58 0.79614 -0.00009 0.00000 -0.00144 -0.00144 0.79470 D59 -2.98962 0.00004 0.00000 -0.00592 -0.00592 -2.99554 D60 1.53343 -0.00011 0.00000 -0.02200 -0.02199 1.51145 D61 -1.22385 -0.00009 0.00000 -0.00370 -0.00370 -1.22754 D62 -1.20726 -0.00021 0.00000 0.00076 0.00075 -1.20651 D63 0.55291 -0.00006 0.00000 0.01680 0.01678 0.56969 D64 -2.97303 -0.00009 0.00000 -0.00147 -0.00149 -2.97452 D65 2.99018 -0.00004 0.00000 0.00523 0.00523 2.99541 D66 -1.53283 0.00011 0.00000 0.02127 0.02126 -1.51157 D67 1.22442 0.00008 0.00000 0.00299 0.00299 1.22741 D68 0.97021 -0.00004 0.00000 0.00296 0.00296 0.97317 D69 2.73039 0.00011 0.00000 0.01900 0.01899 2.74937 D70 -0.79555 0.00009 0.00000 0.00073 0.00072 -0.79483 D71 1.13620 -0.00001 0.00000 -0.00747 -0.00746 1.12874 D72 -1.75817 0.00010 0.00000 -0.00043 -0.00043 -1.75860 D73 -0.58709 0.00001 0.00000 -0.01853 -0.01852 -0.60561 D74 2.80172 0.00011 0.00000 -0.01149 -0.01148 2.79024 D75 2.94875 0.00004 0.00000 -0.00006 -0.00007 2.94867 D76 0.05438 0.00014 0.00000 0.00698 0.00696 0.06134 D77 -2.89603 0.00012 0.00000 0.00740 0.00740 -2.88863 D78 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D79 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00001 D80 2.89577 -0.00011 0.00000 -0.00710 -0.00711 2.88867 D81 -1.13603 0.00001 0.00000 0.00736 0.00735 -1.12868 D82 0.58703 0.00000 0.00000 0.01861 0.01859 0.60561 D83 -2.94877 -0.00003 0.00000 0.00010 0.00011 -2.94866 D84 1.75845 -0.00010 0.00000 0.00023 0.00023 1.75868 D85 -2.80167 -0.00012 0.00000 0.01148 0.01146 -2.79021 D86 -0.05428 -0.00014 0.00000 -0.00703 -0.00702 -0.06130 Item Value Threshold Converged? Maximum Force 0.002072 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.019256 0.001800 NO RMS Displacement 0.005984 0.001200 NO Predicted change in Energy= 4.370055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426513 1.145686 0.237979 2 6 0 -0.307268 0.686074 1.091881 3 6 0 -0.305727 -0.684678 1.093356 4 6 0 -1.423844 -1.148646 0.240319 5 8 0 -1.980737 -0.002714 -0.326077 6 1 0 0.100260 1.327010 1.838937 7 1 0 0.103108 -1.323084 1.841863 8 8 0 -1.836349 -2.242990 0.009442 9 8 0 -1.841661 2.238573 0.004946 10 6 0 2.408014 0.783499 0.501869 11 6 0 2.409834 -0.776843 0.503791 12 6 0 1.277158 -1.358358 -0.322385 13 6 0 0.832788 -0.698660 -1.439154 14 6 0 0.831101 0.696908 -1.440810 15 1 0 3.335711 -1.125641 0.057229 16 1 0 2.384562 -1.165115 1.513554 17 1 0 2.381905 1.174186 1.510677 18 1 0 3.333033 1.133375 0.054367 19 1 0 1.116554 -2.417430 -0.241486 20 1 0 0.282634 -1.228562 -2.191921 21 1 0 0.279664 1.223691 -2.194826 22 6 0 1.273907 1.360318 -0.325629 23 1 0 1.110737 2.419185 -0.247219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480912 0.000000 3 C 2.310425 1.370753 0.000000 4 C 2.294335 2.310432 1.480920 0.000000 5 O 1.394326 2.299028 2.299027 1.394308 0.000000 6 H 2.219680 1.065350 2.183484 3.317732 3.284205 7 H 3.317681 2.183482 1.065350 2.219674 3.284166 8 O 3.421011 3.476949 2.438445 1.192079 2.269858 9 O 1.192080 2.438450 3.476941 3.420997 2.269864 10 C 3.860623 2.780353 3.141622 4.299387 4.534839 11 C 4.299341 3.141436 2.780351 3.860666 4.534873 12 C 3.727476 2.947924 2.227934 2.766953 3.528692 13 C 3.364346 3.102153 2.776692 2.848772 3.104707 14 C 2.848956 2.776783 3.102120 3.364081 3.104599 15 H 5.279239 4.198108 3.811571 4.763131 5.447248 16 H 4.635859 3.294034 2.764967 4.015639 4.877629 17 H 4.015547 2.765013 3.294373 4.636063 4.877643 18 H 4.763102 3.811602 4.198260 5.279212 5.447163 19 H 4.403734 3.665635 2.609045 2.880204 3.928260 20 H 3.802979 3.846709 3.381571 2.972245 3.179139 21 H 2.972485 3.381711 3.846647 3.802612 3.178948 22 C 2.766946 2.228017 2.948011 3.727340 3.528536 23 H 2.880079 2.609138 3.665716 4.403545 3.927980 6 7 8 9 10 6 H 0.000000 7 H 2.650097 0.000000 8 O 4.454482 2.822319 0.000000 9 O 2.822326 4.454412 4.481568 0.000000 10 C 2.721927 3.397921 5.236100 4.519281 0.000000 11 C 3.397491 2.722095 4.519297 5.236104 1.560345 12 C 3.642472 2.462439 3.253707 4.772011 2.558473 13 C 3.922476 3.418685 3.407004 4.226752 2.906149 14 C 3.418757 3.922535 4.226289 3.407432 2.503628 15 H 4.433748 3.697786 5.291593 6.174612 2.168673 16 H 3.396263 2.310363 4.608716 5.632224 2.195713 17 H 2.310198 3.396904 5.632447 4.608541 1.082133 18 H 3.697703 4.434157 6.174493 5.291631 1.085510 19 H 4.402482 2.562228 2.968676 5.521787 3.530778 20 H 4.776194 4.038883 3.219495 4.621674 3.977705 21 H 4.039073 4.776200 4.621059 3.220093 3.463496 22 C 2.462500 3.642724 4.771771 3.253824 1.517785 23 H 2.562413 4.402744 5.521509 2.968646 2.218001 11 12 13 14 15 11 C 0.000000 12 C 1.517788 0.000000 13 C 2.503642 1.371072 0.000000 14 C 2.906168 2.382007 1.395570 0.000000 15 H 1.085507 2.106158 2.947219 3.440766 0.000000 16 H 1.082135 2.152756 3.368096 3.822125 1.739863 17 H 2.195703 3.315774 3.822149 3.368095 2.882960 18 H 2.168689 3.252276 3.440666 2.947154 2.259019 19 H 2.218003 1.074231 2.114025 3.349472 2.585074 20 H 3.463509 2.121577 1.072438 2.138322 3.793488 21 H 3.977725 3.341857 2.138322 1.072438 4.464362 22 C 2.558462 2.718680 2.381999 1.371065 3.252323 23 H 3.530759 3.781954 3.349466 2.114022 4.196306 16 17 18 19 20 16 H 0.000000 17 H 2.339305 0.000000 18 H 2.883034 1.739871 0.000000 19 H 2.501260 4.191765 4.196251 0.000000 20 H 4.260596 4.887675 4.464246 2.431672 0.000000 21 H 4.887645 4.260589 3.793427 4.215885 2.452257 22 C 3.315715 2.152748 2.106157 3.781961 3.341851 23 H 4.191678 2.501218 2.585123 4.836622 4.215884 21 22 23 21 H 0.000000 22 C 2.121576 0.000000 23 H 2.431678 1.074230 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 -1.454910 -1.147152 -0.221477 2 6 0 -0.344768 -0.685419 -1.086050 3 6 0 -0.344759 0.685334 -1.086128 4 6 0 -1.454806 1.147183 -0.221480 5 8 0 -2.004740 0.000052 0.349274 6 1 0 0.055982 -1.325137 -1.837802 7 1 0 0.055864 1.324960 -1.838026 8 8 0 -1.866195 2.240828 0.014637 9 8 0 -1.866496 -2.240739 0.014568 10 6 0 2.376383 -0.780410 -0.523309 11 6 0 2.376456 0.779935 -0.523642 12 6 0 1.251452 1.359341 0.314414 13 6 0 0.818999 0.698009 1.434888 14 6 0 0.818875 -0.697561 1.435123 15 1 0 3.306363 1.129312 -0.085998 16 1 0 2.340661 1.169208 -1.532701 17 1 0 2.340623 -1.170097 -1.532208 18 1 0 3.306217 -1.129707 -0.085436 19 1 0 1.088874 2.418315 0.236215 20 1 0 0.275811 1.226528 2.193662 21 1 0 0.275588 -1.225729 2.194071 22 6 0 1.251246 -1.359339 0.314889 23 1 0 1.088473 -2.418307 0.237023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360672 0.8956322 0.6729150 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7173599384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000432 -0.000008 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610364126 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0019 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 -0.000545349 0.000358033 0.000168448 2 6 0.000310259 0.000460504 -0.000558925 3 6 0.000317569 -0.000458664 -0.000557933 4 6 -0.000543068 -0.000359591 0.000170996 5 8 0.000504227 0.000003077 -0.000123959 6 1 0.000037577 -0.000085551 -0.000176653 7 1 0.000045387 0.000083657 -0.000179081 8 8 0.000220979 0.000588344 0.000082198 9 8 0.000227612 -0.000588805 0.000080471 10 6 0.000374981 0.000224081 0.000093354 11 6 0.000378632 -0.000224482 0.000092399 12 6 -0.000095010 -0.000358767 0.000901144 13 6 -0.000548098 0.000221235 -0.000333591 14 6 -0.000549864 -0.000224484 -0.000333516 15 1 -0.000291948 0.000139666 0.000202258 16 1 -0.000011241 0.000133547 -0.000334484 17 1 -0.000008897 -0.000133353 -0.000333951 18 1 -0.000292880 -0.000141900 0.000203585 19 1 0.000129620 0.000146799 -0.000053885 20 1 0.000152769 0.000103288 0.000070540 21 1 0.000152381 -0.000103268 0.000070814 22 6 -0.000095065 0.000362480 0.000902810 23 1 0.000129428 -0.000145842 -0.000053039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902810 RMS 0.000324194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634809 RMS 0.000142886 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 --- -0.03811 0.00040 0.00542 0.00918 0.01072 Eigenvalues --- 0.01523 0.01613 0.01778 0.02002 0.02190 Eigenvalues --- 0.02437 0.02873 0.03286 0.03548 0.03757 Eigenvalues --- 0.03987 0.04481 0.04510 0.04822 0.04907 Eigenvalues --- 0.04909 0.05431 0.05652 0.06147 0.07138 Eigenvalues --- 0.07442 0.09012 0.09340 0.10405 0.10822 Eigenvalues --- 0.11150 0.13092 0.13662 0.13889 0.13992 Eigenvalues --- 0.15247 0.17345 0.20514 0.21066 0.24064 Eigenvalues --- 0.25755 0.27168 0.27798 0.28464 0.28646 Eigenvalues --- 0.29683 0.30096 0.31215 0.32965 0.33517 Eigenvalues --- 0.33631 0.34024 0.34066 0.34659 0.35229 Eigenvalues --- 0.35632 0.36167 0.36854 0.48454 0.48815 Eigenvalues --- 0.49377 0.85002 0.87140 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D12 D73 1 0.53739 0.53690 -0.15468 0.15457 0.14573 D82 D54 D63 D30 D5 1 -0.14572 0.13660 -0.13594 0.13176 -0.13154 RFO step: Lambda0=1.205395747D-05 Lambda=-2.28772248D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220039 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79852 -0.00010 0.00000 -0.00037 -0.00037 2.79815 R2 2.63489 -0.00017 0.00000 -0.00049 -0.00049 2.63440 R3 2.25270 -0.00063 0.00000 -0.00076 -0.00076 2.25194 R4 2.59035 0.00019 0.00000 -0.00088 -0.00088 2.58947 R5 2.01322 -0.00016 0.00000 -0.00059 -0.00059 2.01263 R6 4.21034 -0.00057 0.00000 0.00535 0.00535 4.21569 R7 2.79853 -0.00009 0.00000 -0.00037 -0.00037 2.79817 R8 2.01322 -0.00016 0.00000 -0.00060 -0.00060 2.01262 R9 4.21019 -0.00057 0.00000 0.00543 0.00543 4.21562 R10 2.63486 -0.00017 0.00000 -0.00046 -0.00046 2.63440 R11 2.25270 -0.00063 0.00000 -0.00076 -0.00076 2.25194 R12 2.94862 0.00004 0.00000 -0.00017 -0.00017 2.94846 R13 2.04494 -0.00036 0.00000 -0.00108 -0.00108 2.04386 R14 2.05132 -0.00038 0.00000 -0.00124 -0.00124 2.05007 R15 2.86820 0.00007 0.00000 -0.00009 -0.00009 2.86811 R16 2.86820 0.00007 0.00000 -0.00008 -0.00008 2.86813 R17 2.05131 -0.00038 0.00000 -0.00125 -0.00125 2.05007 R18 2.04494 -0.00036 0.00000 -0.00108 -0.00108 2.04386 R19 2.59095 0.00043 0.00000 -0.00058 -0.00058 2.59037 R20 2.03000 -0.00017 0.00000 -0.00042 -0.00042 2.02958 R21 2.63725 -0.00013 0.00000 0.00110 0.00110 2.63834 R22 2.02661 -0.00018 0.00000 -0.00053 -0.00053 2.02608 R23 2.02661 -0.00018 0.00000 -0.00053 -0.00053 2.02608 R24 2.59094 0.00044 0.00000 -0.00058 -0.00058 2.59036 R25 2.03000 -0.00017 0.00000 -0.00042 -0.00042 2.02958 A1 1.85256 -0.00003 0.00000 -0.00055 -0.00056 1.85200 A2 2.29222 0.00004 0.00000 0.00028 0.00029 2.29251 A3 2.13836 -0.00001 0.00000 0.00026 0.00026 2.13863 A4 1.88791 -0.00004 0.00000 0.00000 -0.00001 1.88791 A5 2.10218 0.00005 0.00000 0.00052 0.00052 2.10269 A6 1.64646 0.00010 0.00000 0.00126 0.00126 1.64772 A7 2.21484 -0.00002 0.00000 0.00093 0.00092 2.21576 A8 1.87812 0.00005 0.00000 0.00014 0.00014 1.87826 A9 1.56340 -0.00010 0.00000 -0.00430 -0.00429 1.55910 A10 1.88791 -0.00004 0.00000 -0.00001 -0.00002 1.88789 A11 2.21484 -0.00002 0.00000 0.00096 0.00096 2.21579 A12 1.87810 0.00005 0.00000 0.00006 0.00006 1.87816 A13 2.10216 0.00006 0.00000 0.00050 0.00050 2.10265 A14 1.64652 0.00010 0.00000 0.00150 0.00150 1.64802 A15 1.56341 -0.00010 0.00000 -0.00443 -0.00443 1.55899 A16 1.85257 -0.00003 0.00000 -0.00055 -0.00056 1.85201 A17 2.29220 0.00004 0.00000 0.00031 0.00031 2.29251 A18 2.13838 -0.00001 0.00000 0.00024 0.00024 2.13863 A19 1.93245 0.00012 0.00000 -0.00024 -0.00026 1.93219 A20 1.93897 -0.00001 0.00000 -0.00023 -0.00023 1.93874 A21 1.89846 -0.00003 0.00000 -0.00011 -0.00011 1.89835 A22 1.96230 0.00002 0.00000 0.00065 0.00065 1.96296 A23 1.86347 0.00000 0.00000 -0.00011 -0.00011 1.86336 A24 1.93160 -0.00003 0.00000 -0.00032 -0.00032 1.93127 A25 1.86449 0.00004 0.00000 0.00009 0.00009 1.86458 A26 1.96231 0.00002 0.00000 0.00064 0.00063 1.96295 A27 1.89844 -0.00002 0.00000 -0.00010 -0.00010 1.89834 A28 1.93898 -0.00001 0.00000 -0.00023 -0.00023 1.93876 A29 1.86449 0.00004 0.00000 0.00016 0.00016 1.86465 A30 1.93160 -0.00003 0.00000 -0.00036 -0.00036 1.93124 A31 1.86346 0.00000 0.00000 -0.00013 -0.00013 1.86332 A32 1.63931 0.00010 0.00000 -0.00065 -0.00065 1.63866 A33 1.71311 -0.00019 0.00000 -0.00398 -0.00398 1.70913 A34 1.71534 0.00007 0.00000 0.00215 0.00214 1.71748 A35 2.09542 0.00002 0.00000 0.00150 0.00149 2.09692 A36 2.03566 -0.00001 0.00000 -0.00060 -0.00060 2.03507 A37 2.07973 -0.00001 0.00000 0.00014 0.00014 2.07988 A38 2.07432 -0.00001 0.00000 0.00060 0.00060 2.07491 A39 2.09469 0.00004 0.00000 0.00025 0.00025 2.09494 A40 2.08594 -0.00001 0.00000 -0.00019 -0.00019 2.08575 A41 2.08594 -0.00001 0.00000 -0.00019 -0.00019 2.08575 A42 2.07431 -0.00001 0.00000 0.00057 0.00057 2.07488 A43 2.09469 0.00004 0.00000 0.00028 0.00028 2.09497 A44 1.63925 0.00010 0.00000 -0.00046 -0.00046 1.63879 A45 1.71313 -0.00019 0.00000 -0.00395 -0.00395 1.70918 A46 1.71536 0.00007 0.00000 0.00205 0.00205 1.71741 A47 2.09542 0.00002 0.00000 0.00138 0.00138 2.09679 A48 2.03567 -0.00001 0.00000 -0.00055 -0.00055 2.03511 A49 2.07974 -0.00001 0.00000 0.00016 0.00017 2.07991 D1 -0.08411 -0.00010 0.00000 -0.00496 -0.00496 -0.08907 D2 -2.83838 -0.00007 0.00000 -0.00854 -0.00854 -2.84692 D3 1.83805 -0.00002 0.00000 -0.00433 -0.00434 1.83371 D4 3.06700 0.00001 0.00000 -0.00402 -0.00402 3.06299 D5 0.31273 0.00004 0.00000 -0.00760 -0.00760 0.30513 D6 -1.29403 0.00009 0.00000 -0.00339 -0.00340 -1.29742 D7 0.14078 0.00018 0.00000 0.00838 0.00838 0.14916 D8 -3.00929 0.00009 0.00000 0.00755 0.00755 -3.00175 D9 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D10 -2.72203 0.00001 0.00000 -0.00380 -0.00380 -2.72583 D11 1.75972 0.00012 0.00000 0.00163 0.00163 1.76135 D12 2.72232 -0.00001 0.00000 0.00368 0.00368 2.72600 D13 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 D14 -1.80126 0.00011 0.00000 0.00538 0.00538 -1.79588 D15 -1.75943 -0.00012 0.00000 -0.00153 -0.00153 -1.76096 D16 1.80161 -0.00011 0.00000 -0.00526 -0.00526 1.79635 D17 0.00017 0.00000 0.00000 0.00017 0.00017 0.00034 D18 -3.06480 0.00007 0.00000 -0.00009 -0.00009 -3.06489 D19 -0.95065 0.00008 0.00000 0.00057 0.00058 -0.95007 D20 1.16499 0.00005 0.00000 0.00026 0.00026 1.16525 D21 -1.13413 0.00007 0.00000 0.00040 0.00040 -1.13373 D22 0.98002 0.00009 0.00000 0.00106 0.00106 0.98108 D23 3.09566 0.00005 0.00000 0.00074 0.00074 3.09640 D24 1.11515 0.00002 0.00000 -0.00029 -0.00029 1.11486 D25 -3.05388 0.00003 0.00000 0.00037 0.00037 -3.05350 D26 -0.93824 0.00000 0.00000 0.00005 0.00005 -0.93818 D27 0.08393 0.00010 0.00000 0.00506 0.00506 0.08899 D28 -3.06725 -0.00001 0.00000 0.00420 0.00420 -3.06305 D29 2.83815 0.00007 0.00000 0.00865 0.00865 2.84680 D30 -0.31303 -0.00004 0.00000 0.00779 0.00779 -0.30524 D31 -1.83823 0.00002 0.00000 0.00443 0.00443 -1.83380 D32 1.29378 -0.00009 0.00000 0.00357 0.00357 1.29735 D33 1.13384 -0.00007 0.00000 -0.00060 -0.00060 1.13324 D34 -0.98033 -0.00009 0.00000 -0.00134 -0.00134 -0.98167 D35 -3.09595 -0.00005 0.00000 -0.00101 -0.00101 -3.09697 D36 3.06452 -0.00007 0.00000 -0.00006 -0.00006 3.06447 D37 0.95035 -0.00008 0.00000 -0.00079 -0.00080 0.94956 D38 -1.16527 -0.00005 0.00000 -0.00047 -0.00047 -1.16573 D39 -1.11545 -0.00002 0.00000 0.00013 0.00012 -1.11533 D40 3.05356 -0.00003 0.00000 -0.00061 -0.00061 3.05295 D41 0.93794 0.00000 0.00000 -0.00029 -0.00029 0.93766 D42 -0.14071 -0.00018 0.00000 -0.00842 -0.00842 -0.14914 D43 3.00941 -0.00009 0.00000 -0.00766 -0.00766 3.00176 D44 2.17570 -0.00003 0.00000 0.00042 0.00042 2.17612 D45 -2.04616 0.00002 0.00000 0.00095 0.00095 -2.04521 D46 0.00007 0.00000 0.00000 0.00059 0.00059 0.00067 D47 -2.06124 -0.00005 0.00000 0.00009 0.00009 -2.06115 D48 0.00009 0.00000 0.00000 0.00062 0.00062 0.00071 D49 2.04631 -0.00002 0.00000 0.00026 0.00027 2.04658 D50 0.00009 0.00000 0.00000 0.00053 0.00053 0.00063 D51 2.06143 0.00005 0.00000 0.00106 0.00106 2.06248 D52 -2.17553 0.00003 0.00000 0.00070 0.00070 -2.17483 D53 1.20636 -0.00010 0.00000 -0.00035 -0.00034 1.20602 D54 -0.56983 0.00005 0.00000 0.00430 0.00430 -0.56553 D55 2.97436 0.00003 0.00000 0.00164 0.00164 2.97600 D56 -0.97329 -0.00009 0.00000 -0.00028 -0.00028 -0.97358 D57 -2.74949 0.00007 0.00000 0.00436 0.00436 -2.74513 D58 0.79470 0.00004 0.00000 0.00170 0.00170 0.79641 D59 -2.99554 -0.00010 0.00000 -0.00004 -0.00004 -2.99558 D60 1.51145 0.00006 0.00000 0.00460 0.00460 1.51605 D61 -1.22754 0.00004 0.00000 0.00195 0.00195 -1.22560 D62 -1.20651 0.00010 0.00000 -0.00035 -0.00035 -1.20686 D63 0.56969 -0.00005 0.00000 -0.00511 -0.00511 0.56457 D64 -2.97452 -0.00003 0.00000 -0.00233 -0.00233 -2.97685 D65 2.99541 0.00010 0.00000 -0.00070 -0.00070 2.99471 D66 -1.51157 -0.00006 0.00000 -0.00547 -0.00547 -1.51704 D67 1.22741 -0.00004 0.00000 -0.00268 -0.00268 1.22472 D68 0.97317 0.00009 0.00000 -0.00045 -0.00045 0.97272 D69 2.74937 -0.00007 0.00000 -0.00521 -0.00521 2.74416 D70 -0.79483 -0.00005 0.00000 -0.00243 -0.00243 -0.79726 D71 1.12874 0.00007 0.00000 0.00228 0.00228 1.13101 D72 -1.75860 -0.00001 0.00000 -0.00061 -0.00061 -1.75921 D73 -0.60561 0.00007 0.00000 0.00511 0.00511 -0.60050 D74 2.79024 -0.00001 0.00000 0.00222 0.00222 2.79246 D75 2.94867 0.00005 0.00000 0.00242 0.00242 2.95109 D76 0.06134 -0.00003 0.00000 -0.00047 -0.00047 0.06086 D77 -2.88863 -0.00009 0.00000 -0.00283 -0.00283 -2.89146 D78 0.00003 0.00000 0.00000 0.00010 0.00010 0.00014 D79 0.00001 0.00000 0.00000 0.00011 0.00011 0.00012 D80 2.88867 0.00009 0.00000 0.00304 0.00304 2.89171 D81 -1.12868 -0.00008 0.00000 -0.00236 -0.00236 -1.13104 D82 0.60561 -0.00007 0.00000 -0.00498 -0.00498 0.60063 D83 -2.94866 -0.00005 0.00000 -0.00241 -0.00241 -2.95107 D84 1.75868 0.00000 0.00000 0.00052 0.00052 1.75920 D85 -2.79021 0.00001 0.00000 -0.00210 -0.00210 -2.79231 D86 -0.06130 0.00003 0.00000 0.00047 0.00047 -0.06083 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.008554 0.001800 NO RMS Displacement 0.002201 0.001200 NO Predicted change in Energy=-5.419961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428003 1.145390 0.238116 2 6 0 -0.308451 0.685713 1.091245 3 6 0 -0.306973 -0.684574 1.092590 4 6 0 -1.425500 -1.148324 0.240307 5 8 0 -1.977812 -0.002613 -0.330408 6 1 0 0.101909 1.327158 1.835862 7 1 0 0.104667 -1.323692 1.838494 8 8 0 -1.840677 -2.241831 0.012353 9 8 0 -1.845573 2.237551 0.008085 10 6 0 2.408826 0.783526 0.502065 11 6 0 2.410508 -0.776728 0.504310 12 6 0 1.279423 -1.359187 -0.323304 13 6 0 0.831237 -0.698942 -1.437846 14 6 0 0.829392 0.697207 -1.439461 15 1 0 3.336764 -1.125384 0.060031 16 1 0 2.383439 -1.164358 1.513662 17 1 0 2.381589 1.173986 1.510320 18 1 0 3.334014 1.132910 0.056128 19 1 0 1.121081 -2.418445 -0.243345 20 1 0 0.280749 -1.228568 -2.190163 21 1 0 0.277420 1.223633 -2.192935 22 6 0 1.275982 1.361171 -0.326500 23 1 0 1.114862 2.420183 -0.248901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480719 0.000000 3 C 2.309892 1.370289 0.000000 4 C 2.293716 2.309888 1.480727 0.000000 5 O 1.394066 2.298185 2.298194 1.394064 0.000000 6 H 2.219563 1.065036 2.183278 3.317647 3.284244 7 H 3.317627 2.183290 1.065031 2.219542 3.284220 8 O 3.419727 3.475951 2.438075 1.191677 2.269446 9 O 1.191678 2.438069 3.475954 3.419728 2.269450 10 C 3.862884 2.782138 3.143183 4.301466 4.533609 11 C 4.301112 3.142605 2.781954 3.862996 4.533581 12 C 3.730718 2.950239 2.230809 2.771052 3.528445 13 C 3.363715 3.100397 2.774677 2.847982 3.098717 14 C 2.847976 2.774760 3.100311 3.363353 3.098409 15 H 5.281206 4.198937 3.812782 4.765730 5.445895 16 H 4.635628 3.293550 2.765106 4.016180 4.875526 17 H 4.016505 2.765927 3.295013 4.636807 4.876171 18 H 4.765510 3.813005 4.199320 5.281185 5.445577 19 H 4.408010 3.668855 2.613498 2.886556 3.930262 20 H 3.801585 3.844381 3.379025 2.970675 3.172184 21 H 2.970623 3.379119 3.844144 3.800893 3.171555 22 C 2.770720 2.230846 2.950362 3.730528 3.528045 23 H 2.885905 2.613464 3.668886 4.407607 3.929531 6 7 8 9 10 6 H 0.000000 7 H 2.650853 0.000000 8 O 4.453820 2.821726 0.000000 9 O 2.821750 4.453795 4.479387 0.000000 10 C 2.719635 3.396403 5.239358 4.523065 0.000000 11 C 3.395437 2.719580 4.523397 5.238926 1.560256 12 C 3.642113 2.460626 3.259870 4.776186 2.558907 13 C 3.918439 3.413593 3.409209 4.228360 2.906846 14 C 3.413768 3.918450 4.227881 3.409324 2.504314 15 H 4.430894 3.694415 5.296661 6.178078 2.168041 16 H 3.393648 2.307315 4.610643 5.632433 2.195046 17 H 2.307895 3.395654 5.633759 4.610508 1.081564 18 H 3.694819 4.431749 6.178043 5.296288 1.084851 19 H 4.403562 2.562350 2.978017 5.526532 3.530799 20 H 4.772064 4.033625 3.221526 4.622502 3.978105 21 H 4.033947 4.771910 4.621588 3.221742 3.464045 22 C 2.460774 3.642480 4.775982 3.259463 1.517737 23 H 2.562618 4.403897 5.526105 2.977175 2.217417 11 12 13 14 15 11 C 0.000000 12 C 1.517747 0.000000 13 C 2.504419 1.370766 0.000000 14 C 2.907002 2.382665 1.396151 0.000000 15 H 1.084848 2.105768 2.950110 3.443433 0.000000 16 H 1.081565 2.152034 3.367097 3.821181 1.738790 17 H 2.195035 3.315707 3.821405 3.367172 2.881459 18 H 2.168051 3.252054 3.442605 2.949535 2.258299 19 H 2.217396 1.074008 2.113654 3.350084 2.583272 20 H 3.464132 2.121220 1.072157 2.138497 3.796477 21 H 3.978271 3.342229 2.138497 1.072156 4.466914 22 C 2.558906 2.720362 2.382636 1.370757 3.252565 23 H 3.530760 3.783683 3.350071 2.113663 4.195633 16 17 18 19 20 16 H 0.000000 17 H 2.338348 0.000000 18 H 2.881916 1.738815 0.000000 19 H 2.500671 4.191633 4.195101 0.000000 20 H 4.259548 4.886652 4.465962 2.431473 0.000000 21 H 4.886377 4.259588 3.795955 4.216325 2.452205 22 C 3.315260 2.152048 2.105706 3.783702 3.342226 23 H 4.191044 2.500493 2.583554 4.838635 4.216352 21 22 23 21 H 0.000000 22 C 2.121232 0.000000 23 H 2.431524 1.074006 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 -1.455748 -1.146952 -0.221526 2 6 0 -0.345267 -0.685098 -1.085268 3 6 0 -0.345418 0.685191 -1.085252 4 6 0 -1.455973 1.146764 -0.221439 5 8 0 -2.001237 -0.000169 0.353582 6 1 0 0.058435 -1.325315 -1.834566 7 1 0 0.058040 1.325538 -1.834564 8 8 0 -1.870155 2.239549 0.011725 9 8 0 -1.869724 -2.239837 0.011544 10 6 0 2.377841 -0.780262 -0.523197 11 6 0 2.377660 0.779994 -0.523892 12 6 0 1.254164 1.360286 0.315496 13 6 0 0.817848 0.698402 1.433771 14 6 0 0.817665 -0.697749 1.434002 15 1 0 3.307870 1.129311 -0.088483 16 1 0 2.340111 1.168593 -1.532536 17 1 0 2.341053 -1.169754 -1.531524 18 1 0 3.307824 -1.128987 -0.086820 19 1 0 1.093786 2.419433 0.238178 20 1 0 0.274234 1.226626 2.192048 21 1 0 0.273826 -1.225579 2.192391 22 6 0 1.253964 -1.360076 0.315995 23 1 0 1.093330 -2.419202 0.238937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366904 0.8948451 0.6724834 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6816460796 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000041 -0.000045 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610367731 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0019 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 0.000089172 -0.000076122 0.000007259 2 6 0.000005887 -0.000019983 -0.000018315 3 6 0.000004096 0.000021429 -0.000022678 4 6 0.000089984 0.000076945 0.000004798 5 8 -0.000167211 -0.000001246 0.000007670 6 1 0.000036904 -0.000008114 0.000046447 7 1 0.000039707 0.000008784 0.000049278 8 8 -0.000019474 -0.000099972 -0.000061666 9 8 -0.000020676 0.000100430 -0.000062135 10 6 -0.000079082 -0.000094992 -0.000064862 11 6 -0.000075445 0.000093632 -0.000067393 12 6 -0.000034055 0.000013562 0.000064946 13 6 0.000034890 0.000037121 -0.000018266 14 6 0.000028530 -0.000039251 -0.000017000 15 1 0.000080849 -0.000035960 -0.000029260 16 1 -0.000004026 -0.000020597 0.000070650 17 1 -0.000006134 0.000020198 0.000071242 18 1 0.000081195 0.000035370 -0.000024593 19 1 -0.000004089 -0.000016649 0.000006381 20 1 -0.000024887 -0.000009404 -0.000005588 21 1 -0.000024018 0.000008942 -0.000006624 22 6 -0.000028950 -0.000011315 0.000065090 23 1 -0.000003166 0.000017190 0.000004618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167211 RMS 0.000050912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111283 RMS 0.000024263 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03957 0.00041 0.00542 0.01071 0.01083 Eigenvalues --- 0.01523 0.01600 0.01778 0.02003 0.02191 Eigenvalues --- 0.02438 0.02873 0.03286 0.03554 0.03758 Eigenvalues --- 0.03987 0.04410 0.04481 0.04845 0.04909 Eigenvalues --- 0.04927 0.05432 0.05653 0.06141 0.07140 Eigenvalues --- 0.07321 0.09013 0.09340 0.10406 0.10777 Eigenvalues --- 0.11106 0.13093 0.13665 0.13889 0.13997 Eigenvalues --- 0.15244 0.17351 0.20518 0.21068 0.24064 Eigenvalues --- 0.25748 0.27194 0.27798 0.28467 0.28646 Eigenvalues --- 0.29704 0.30191 0.31216 0.32998 0.33525 Eigenvalues --- 0.33631 0.34025 0.34090 0.34672 0.35225 Eigenvalues --- 0.35635 0.36167 0.36903 0.48459 0.48817 Eigenvalues --- 0.49369 0.85001 0.87206 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D12 D82 1 0.54274 0.54204 -0.15671 0.15658 -0.14047 D73 D54 D63 D30 D5 1 0.14020 0.13214 -0.13046 0.13028 -0.13002 RFO step: Lambda0=2.660092816D-08 Lambda=-1.01468517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081618 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79815 0.00004 0.00000 0.00013 0.00013 2.79828 R2 2.63440 0.00005 0.00000 0.00011 0.00011 2.63452 R3 2.25194 0.00011 0.00000 0.00010 0.00010 2.25204 R4 2.58947 -0.00003 0.00000 -0.00020 -0.00020 2.58927 R5 2.01263 0.00004 0.00000 0.00008 0.00008 2.01270 R6 4.21569 -0.00004 0.00000 0.00019 0.00019 4.21587 R7 2.79817 0.00004 0.00000 0.00007 0.00007 2.79824 R8 2.01262 0.00004 0.00000 0.00010 0.00010 2.01272 R9 4.21562 -0.00004 0.00000 0.00036 0.00036 4.21598 R10 2.63440 0.00005 0.00000 0.00012 0.00012 2.63452 R11 2.25194 0.00011 0.00000 0.00010 0.00010 2.25205 R12 2.94846 -0.00004 0.00000 -0.00015 -0.00015 2.94831 R13 2.04386 0.00007 0.00000 0.00022 0.00022 2.04408 R14 2.05007 0.00009 0.00000 0.00025 0.00025 2.05032 R15 2.86811 -0.00001 0.00000 -0.00006 -0.00006 2.86805 R16 2.86813 -0.00001 0.00000 -0.00010 -0.00010 2.86802 R17 2.05007 0.00009 0.00000 0.00026 0.00026 2.05033 R18 2.04386 0.00007 0.00000 0.00021 0.00021 2.04407 R19 2.59037 0.00002 0.00000 -0.00005 -0.00005 2.59033 R20 2.02958 0.00002 0.00000 0.00002 0.00002 2.02961 R21 2.63834 -0.00002 0.00000 0.00007 0.00007 2.63842 R22 2.02608 0.00002 0.00000 0.00005 0.00005 2.02614 R23 2.02608 0.00002 0.00000 0.00005 0.00005 2.02613 R24 2.59036 0.00002 0.00000 0.00000 0.00000 2.59036 R25 2.02958 0.00002 0.00000 0.00003 0.00003 2.02961 A1 1.85200 0.00002 0.00000 0.00013 0.00013 1.85214 A2 2.29251 0.00000 0.00000 0.00000 0.00000 2.29251 A3 2.13863 -0.00002 0.00000 -0.00013 -0.00013 2.13849 A4 1.88791 0.00001 0.00000 0.00005 0.00005 1.88795 A5 2.10269 0.00002 0.00000 0.00030 0.00030 2.10300 A6 1.64772 -0.00002 0.00000 0.00014 0.00014 1.64785 A7 2.21576 -0.00002 0.00000 -0.00018 -0.00018 2.21558 A8 1.87826 0.00000 0.00000 -0.00009 -0.00009 1.87817 A9 1.55910 0.00000 0.00000 -0.00035 -0.00035 1.55875 A10 1.88789 0.00001 0.00000 0.00010 0.00010 1.88799 A11 2.21579 -0.00002 0.00000 -0.00028 -0.00028 2.21551 A12 1.87816 0.00001 0.00000 0.00011 0.00011 1.87827 A13 2.10265 0.00002 0.00000 0.00041 0.00041 2.10306 A14 1.64802 -0.00002 0.00000 -0.00060 -0.00060 1.64742 A15 1.55899 0.00000 0.00000 -0.00003 -0.00003 1.55895 A16 1.85201 0.00002 0.00000 0.00012 0.00012 1.85213 A17 2.29251 0.00000 0.00000 0.00000 0.00000 2.29251 A18 2.13863 -0.00002 0.00000 -0.00013 -0.00013 2.13850 A19 1.93219 -0.00004 0.00000 0.00003 0.00003 1.93222 A20 1.93874 -0.00001 0.00000 -0.00008 -0.00008 1.93867 A21 1.89835 0.00001 0.00000 0.00009 0.00009 1.89844 A22 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A23 1.86336 0.00000 0.00000 -0.00014 -0.00014 1.86322 A24 1.93127 0.00000 0.00000 -0.00007 -0.00007 1.93120 A25 1.86458 0.00000 0.00000 0.00015 0.00015 1.86473 A26 1.96295 0.00001 0.00000 0.00005 0.00005 1.96299 A27 1.89834 0.00001 0.00000 0.00015 0.00015 1.89849 A28 1.93876 -0.00001 0.00000 -0.00013 -0.00013 1.93863 A29 1.86465 0.00000 0.00000 0.00001 0.00001 1.86466 A30 1.93124 0.00000 0.00000 -0.00001 -0.00001 1.93124 A31 1.86332 0.00000 0.00000 -0.00007 -0.00007 1.86326 A32 1.63866 0.00001 0.00000 0.00020 0.00020 1.63886 A33 1.70913 0.00000 0.00000 0.00007 0.00007 1.70920 A34 1.71748 0.00000 0.00000 -0.00032 -0.00032 1.71716 A35 2.09692 0.00000 0.00000 -0.00022 -0.00022 2.09670 A36 2.03507 0.00000 0.00000 0.00015 0.00015 2.03521 A37 2.07988 0.00000 0.00000 0.00009 0.00009 2.07997 A38 2.07491 -0.00001 0.00000 -0.00004 -0.00004 2.07487 A39 2.09494 0.00000 0.00000 -0.00002 -0.00002 2.09492 A40 2.08575 0.00000 0.00000 -0.00004 -0.00004 2.08570 A41 2.08575 0.00000 0.00000 -0.00004 -0.00004 2.08570 A42 2.07488 -0.00001 0.00000 0.00003 0.00003 2.07491 A43 2.09497 0.00000 0.00000 -0.00009 -0.00009 2.09488 A44 1.63879 0.00001 0.00000 -0.00007 -0.00007 1.63872 A45 1.70918 0.00000 0.00000 -0.00007 -0.00007 1.70911 A46 1.71741 0.00000 0.00000 -0.00017 -0.00017 1.71723 A47 2.09679 0.00000 0.00000 0.00005 0.00005 2.09684 A48 2.03511 0.00000 0.00000 0.00004 0.00004 2.03515 A49 2.07991 0.00000 0.00000 0.00003 0.00003 2.07994 D1 -0.08907 0.00002 0.00000 0.00159 0.00159 -0.08748 D2 -2.84692 0.00001 0.00000 0.00125 0.00125 -2.84567 D3 1.83371 0.00002 0.00000 0.00155 0.00155 1.83526 D4 3.06299 0.00002 0.00000 0.00179 0.00179 3.06478 D5 0.30513 0.00001 0.00000 0.00145 0.00145 0.30658 D6 -1.29742 0.00001 0.00000 0.00175 0.00175 -1.29567 D7 0.14916 -0.00004 0.00000 -0.00255 -0.00255 0.14661 D8 -3.00175 -0.00004 0.00000 -0.00273 -0.00273 -3.00447 D9 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D10 -2.72583 -0.00002 0.00000 -0.00080 -0.00080 -2.72663 D11 1.76135 -0.00002 0.00000 -0.00071 -0.00071 1.76064 D12 2.72600 0.00002 0.00000 0.00040 0.00040 2.72640 D13 0.00012 0.00000 0.00000 -0.00029 -0.00029 -0.00017 D14 -1.79588 0.00000 0.00000 -0.00020 -0.00020 -1.79608 D15 -1.76096 0.00002 0.00000 -0.00025 -0.00025 -1.76121 D16 1.79635 0.00000 0.00000 -0.00094 -0.00094 1.79541 D17 0.00034 0.00000 0.00000 -0.00084 -0.00084 -0.00050 D18 -3.06489 0.00001 0.00000 0.00062 0.00062 -3.06426 D19 -0.95007 0.00001 0.00000 0.00065 0.00065 -0.94942 D20 1.16525 0.00001 0.00000 0.00062 0.00062 1.16588 D21 -1.13373 0.00001 0.00000 0.00070 0.00070 -1.13303 D22 0.98108 0.00001 0.00000 0.00073 0.00073 0.98181 D23 3.09640 0.00001 0.00000 0.00070 0.00070 3.09711 D24 1.11486 -0.00001 0.00000 0.00034 0.00034 1.11521 D25 -3.05350 -0.00001 0.00000 0.00037 0.00037 -3.05313 D26 -0.93818 -0.00001 0.00000 0.00035 0.00035 -0.93784 D27 0.08899 -0.00002 0.00000 -0.00140 -0.00140 0.08759 D28 -3.06305 -0.00002 0.00000 -0.00162 -0.00162 -3.06466 D29 2.84680 -0.00002 0.00000 -0.00096 -0.00096 2.84584 D30 -0.30524 -0.00001 0.00000 -0.00117 -0.00117 -0.30641 D31 -1.83380 -0.00002 0.00000 -0.00131 -0.00131 -1.83511 D32 1.29735 -0.00002 0.00000 -0.00152 -0.00152 1.29582 D33 1.13324 -0.00001 0.00000 0.00055 0.00055 1.13379 D34 -0.98167 -0.00001 0.00000 0.00073 0.00073 -0.98095 D35 -3.09697 -0.00001 0.00000 0.00069 0.00069 -3.09627 D36 3.06447 -0.00001 0.00000 0.00046 0.00046 3.06492 D37 0.94956 0.00000 0.00000 0.00063 0.00063 0.95019 D38 -1.16573 -0.00001 0.00000 0.00060 0.00060 -1.16514 D39 -1.11533 0.00001 0.00000 0.00084 0.00084 -1.11448 D40 3.05295 0.00002 0.00000 0.00102 0.00102 3.05397 D41 0.93766 0.00001 0.00000 0.00098 0.00098 0.93864 D42 -0.14914 0.00004 0.00000 0.00249 0.00249 -0.14665 D43 3.00176 0.00004 0.00000 0.00268 0.00268 3.00444 D44 2.17612 -0.00001 0.00000 -0.00153 -0.00153 2.17459 D45 -2.04521 0.00000 0.00000 -0.00140 -0.00140 -2.04661 D46 0.00067 0.00000 0.00000 -0.00147 -0.00147 -0.00080 D47 -2.06115 -0.00001 0.00000 -0.00169 -0.00169 -2.06284 D48 0.00071 0.00000 0.00000 -0.00156 -0.00156 -0.00086 D49 2.04658 0.00000 0.00000 -0.00163 -0.00163 2.04495 D50 0.00063 0.00000 0.00000 -0.00142 -0.00142 -0.00079 D51 2.06248 0.00001 0.00000 -0.00129 -0.00129 2.06120 D52 -2.17483 0.00001 0.00000 -0.00135 -0.00135 -2.17618 D53 1.20602 -0.00001 0.00000 0.00089 0.00089 1.20691 D54 -0.56553 -0.00001 0.00000 0.00100 0.00100 -0.56453 D55 2.97600 -0.00001 0.00000 0.00067 0.00067 2.97667 D56 -0.97358 0.00000 0.00000 0.00101 0.00101 -0.97256 D57 -2.74513 0.00000 0.00000 0.00113 0.00113 -2.74400 D58 0.79641 0.00000 0.00000 0.00079 0.00079 0.79719 D59 -2.99558 0.00000 0.00000 0.00113 0.00113 -2.99445 D60 1.51605 0.00000 0.00000 0.00124 0.00124 1.51730 D61 -1.22560 0.00000 0.00000 0.00090 0.00090 -1.22469 D62 -1.20686 0.00001 0.00000 0.00099 0.00099 -1.20587 D63 0.56457 0.00001 0.00000 0.00116 0.00116 0.56573 D64 -2.97685 0.00001 0.00000 0.00122 0.00122 -2.97562 D65 2.99471 0.00000 0.00000 0.00078 0.00078 2.99549 D66 -1.51704 0.00000 0.00000 0.00095 0.00095 -1.51609 D67 1.22472 0.00000 0.00000 0.00101 0.00101 1.22573 D68 0.97272 0.00000 0.00000 0.00086 0.00086 0.97358 D69 2.74416 0.00000 0.00000 0.00102 0.00102 2.74518 D70 -0.79726 0.00000 0.00000 0.00109 0.00109 -0.79617 D71 1.13101 0.00000 0.00000 0.00001 0.00001 1.13103 D72 -1.75921 0.00001 0.00000 0.00045 0.00045 -1.75876 D73 -0.60050 -0.00001 0.00000 -0.00022 -0.00022 -0.60071 D74 2.79246 0.00000 0.00000 0.00022 0.00022 2.79269 D75 2.95109 -0.00001 0.00000 -0.00030 -0.00030 2.95079 D76 0.06086 0.00001 0.00000 0.00015 0.00015 0.06101 D77 -2.89146 0.00001 0.00000 0.00018 0.00018 -2.89128 D78 0.00014 0.00000 0.00000 -0.00031 -0.00031 -0.00018 D79 0.00012 0.00000 0.00000 -0.00026 -0.00026 -0.00014 D80 2.89171 -0.00001 0.00000 -0.00075 -0.00075 2.89096 D81 -1.13104 0.00000 0.00000 0.00003 0.00003 -1.13101 D82 0.60063 0.00001 0.00000 -0.00008 -0.00008 0.60055 D83 -2.95107 0.00001 0.00000 0.00027 0.00027 -2.95080 D84 1.75920 -0.00001 0.00000 -0.00046 -0.00046 1.75875 D85 -2.79231 0.00000 0.00000 -0.00057 -0.00057 -2.79288 D86 -0.06083 -0.00001 0.00000 -0.00022 -0.00022 -0.06105 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004566 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-4.940424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428200 1.145248 0.237477 2 6 0 -0.308741 0.686094 1.091128 3 6 0 -0.306936 -0.684085 1.093020 4 6 0 -1.425204 -1.148590 0.240744 5 8 0 -1.979099 -0.003200 -0.329237 6 1 0 0.101710 1.327805 1.835525 7 1 0 0.105353 -1.322598 1.839159 8 8 0 -1.839117 -2.242489 0.012083 9 8 0 -1.844945 2.237406 0.005669 10 6 0 2.408657 0.783190 0.502490 11 6 0 2.410670 -0.776984 0.503681 12 6 0 1.279095 -1.359168 -0.323357 13 6 0 0.830958 -0.698786 -1.437808 14 6 0 0.829591 0.697402 -1.439372 15 1 0 3.336767 -1.125343 0.058498 16 1 0 2.384432 -1.165214 1.512944 17 1 0 2.380609 1.172928 1.511128 18 1 0 3.334243 1.133211 0.057563 19 1 0 1.120215 -2.418340 -0.243164 20 1 0 0.279814 -1.228169 -2.189856 21 1 0 0.277520 1.224018 -2.192679 22 6 0 1.276232 1.361204 -0.326333 23 1 0 1.115247 2.420244 -0.248599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480788 0.000000 3 C 2.309903 1.370182 0.000000 4 C 2.293843 2.309916 1.480765 0.000000 5 O 1.394126 2.298403 2.298379 1.394129 0.000000 6 H 2.219845 1.065077 2.183118 3.317729 3.284438 7 H 3.317745 2.183086 1.065083 2.219868 3.284461 8 O 3.420003 3.476059 2.438160 1.191731 2.269473 9 O 1.191729 2.438178 3.476049 3.420002 2.269466 10 C 3.863003 2.782117 3.142622 4.301021 4.534599 11 C 4.301484 3.143388 2.782325 3.862791 4.534596 12 C 3.730426 2.950439 2.230999 2.770521 3.529095 13 C 3.363159 3.100376 2.774908 2.847829 3.099870 14 C 2.847808 2.774772 3.100518 3.363716 3.100320 15 H 5.281338 4.199686 3.813334 4.765514 5.446832 16 H 4.636941 3.295217 2.766096 4.016479 4.876916 17 H 4.016215 2.765142 3.293359 4.635465 4.876194 18 H 4.765856 3.813070 4.199157 5.281336 5.447261 19 H 4.407335 3.668756 2.613387 2.885410 3.930147 20 H 3.800311 3.843912 3.378991 2.970057 3.172561 21 H 2.970074 3.378824 3.844251 3.801327 3.173454 22 C 2.771006 2.230944 2.950287 3.730737 3.529701 23 H 2.886348 2.613405 3.668706 4.407939 3.931228 6 7 8 9 10 6 H 0.000000 7 H 2.650407 0.000000 8 O 4.454071 2.822299 0.000000 9 O 2.822271 4.454096 4.479903 0.000000 10 C 2.719484 3.395031 5.238208 4.522688 0.000000 11 C 3.396357 2.719500 4.522174 5.238780 1.560176 12 C 3.642366 2.460789 3.258224 4.775272 2.558834 13 C 3.918365 3.413818 3.408006 4.226737 2.906914 14 C 3.413527 3.918378 4.227491 3.407770 2.504324 15 H 4.431856 3.694820 5.295276 6.177460 2.168183 16 H 3.395588 2.307680 4.609932 5.633589 2.194967 17 H 2.307076 3.392940 5.631900 4.610296 1.081680 18 H 3.694358 4.430667 6.177465 5.295841 1.084981 19 H 4.403624 2.562550 2.975520 5.525402 3.530706 20 H 4.771626 4.033895 3.219821 4.620080 3.978224 21 H 4.033374 4.771855 4.621449 3.219401 3.464103 22 C 2.460538 3.641854 4.775618 3.258789 1.517707 23 H 2.562080 4.403121 5.526056 2.976712 2.217429 11 12 13 14 15 11 C 0.000000 12 C 1.517693 0.000000 13 C 2.504193 1.370741 0.000000 14 C 2.906730 2.382650 1.396190 0.000000 15 H 1.084988 2.105826 2.949570 3.442665 0.000000 16 H 1.081676 2.152067 3.367161 3.821392 1.738949 17 H 2.194997 3.315144 3.821120 3.367080 2.882086 18 H 2.168145 3.252796 3.443659 2.950258 2.258555 19 H 2.217454 1.074021 2.113696 3.350109 2.583785 20 H 3.463994 2.121212 1.072185 2.138529 3.796134 21 H 3.978026 3.342209 2.138528 1.072184 4.466127 22 C 2.558851 2.720374 2.382689 1.370757 3.252201 23 H 3.530766 3.783700 3.350132 2.113698 4.195312 16 17 18 19 20 16 H 0.000000 17 H 2.338146 0.000000 18 H 2.881497 1.738921 0.000000 19 H 2.500497 4.190864 4.195935 0.000000 20 H 4.259590 4.886296 4.467275 2.431541 0.000000 21 H 4.886629 4.259551 3.796761 4.216340 2.452190 22 C 3.315694 2.152059 2.105888 3.783677 3.342217 23 H 4.191583 2.500715 2.583435 4.838589 4.216318 21 22 23 21 H 0.000000 22 C 2.121201 0.000000 23 H 2.431499 1.074023 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 -1.455967 -1.146800 -0.221658 2 6 0 -0.345448 -0.685142 -1.085573 3 6 0 -0.345265 0.685040 -1.085573 4 6 0 -1.455688 1.147043 -0.221757 5 8 0 -2.002641 0.000211 0.352015 6 1 0 0.058456 -1.325336 -1.834841 7 1 0 0.058961 1.325071 -1.834816 8 8 0 -1.868625 2.240133 0.012465 9 8 0 -1.869147 -2.239770 0.012691 10 6 0 2.377689 -0.779834 -0.523668 11 6 0 2.377864 0.780342 -0.522703 12 6 0 1.253750 1.360042 0.316170 13 6 0 0.817306 0.697590 1.434027 14 6 0 0.817589 -0.698600 1.433658 15 1 0 3.307862 1.129181 -0.086112 16 1 0 2.341304 1.169935 -1.531119 17 1 0 2.340235 -1.168210 -1.532525 18 1 0 3.307991 -1.129373 -0.088300 19 1 0 1.092854 2.419135 0.239009 20 1 0 0.272924 1.225280 2.192165 21 1 0 0.273527 -1.226910 2.191592 22 6 0 1.254100 -1.360333 0.315381 23 1 0 1.093602 -2.419454 0.237749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366168 0.8949521 0.6724995 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6770354375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000050 0.000040 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368217 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0019 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 0.000001827 -0.000007961 -0.000002479 2 6 -0.000007116 0.000001627 -0.000014006 3 6 0.000002864 -0.000001987 -0.000001851 4 6 -0.000004406 0.000008450 0.000002171 5 8 0.000008750 0.000002297 0.000009561 6 1 0.000005313 -0.000001953 0.000003752 7 1 0.000001780 -0.000000960 -0.000002704 8 8 -0.000000480 -0.000005545 -0.000004696 9 8 0.000000295 0.000004317 -0.000002785 10 6 0.000007669 0.000002844 -0.000000146 11 6 -0.000001619 -0.000000063 0.000005755 12 6 0.000007541 -0.000004737 0.000008431 13 6 -0.000008962 0.000006546 -0.000002852 14 6 -0.000000802 -0.000002487 0.000000242 15 1 -0.000003367 0.000002940 0.000004287 16 1 -0.000000236 0.000000638 -0.000001235 17 1 0.000001264 -0.000002240 -0.000003563 18 1 -0.000001775 0.000001690 -0.000000878 19 1 -0.000000942 -0.000001926 0.000000034 20 1 -0.000000984 0.000000457 -0.000002067 21 1 -0.000002641 0.000001331 -0.000001942 22 6 -0.000002570 -0.000005111 0.000006937 23 1 -0.000001404 0.000001831 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014006 RMS 0.000004357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009929 RMS 0.000002261 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04052 0.00114 0.00542 0.01038 0.01078 Eigenvalues --- 0.01524 0.01595 0.01778 0.02003 0.02194 Eigenvalues --- 0.02428 0.02873 0.03280 0.03530 0.03758 Eigenvalues --- 0.03988 0.04379 0.04481 0.04859 0.04909 Eigenvalues --- 0.04933 0.05432 0.05654 0.06133 0.07139 Eigenvalues --- 0.07225 0.09013 0.09340 0.10406 0.10734 Eigenvalues --- 0.11077 0.13093 0.13665 0.13889 0.13996 Eigenvalues --- 0.15245 0.17351 0.20517 0.21068 0.24070 Eigenvalues --- 0.25750 0.27195 0.27798 0.28467 0.28646 Eigenvalues --- 0.29706 0.30195 0.31216 0.32996 0.33527 Eigenvalues --- 0.33631 0.34025 0.34094 0.34673 0.35226 Eigenvalues --- 0.35636 0.36167 0.36911 0.48459 0.48800 Eigenvalues --- 0.49363 0.85002 0.87190 Eigenvectors required to have negative eigenvalues: R6 R9 D12 D10 D73 1 0.54676 0.54629 0.15492 -0.15473 0.13823 D82 D5 D30 D63 D54 1 -0.13767 -0.13065 0.13061 -0.13044 0.12795 RFO step: Lambda0=1.050535232D-09 Lambda=-2.91160434D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043074 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79828 -0.00001 0.00000 -0.00003 -0.00003 2.79825 R2 2.63452 -0.00001 0.00000 -0.00002 -0.00002 2.63450 R3 2.25204 0.00000 0.00000 0.00001 0.00001 2.25205 R4 2.58927 0.00000 0.00000 -0.00001 -0.00001 2.58926 R5 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R6 4.21587 -0.00001 0.00000 0.00005 0.00005 4.21593 R7 2.79824 0.00000 0.00000 0.00002 0.00002 2.79826 R8 2.01272 0.00000 0.00000 -0.00001 -0.00001 2.01271 R9 4.21598 -0.00001 0.00000 -0.00002 -0.00002 4.21596 R10 2.63452 0.00000 0.00000 -0.00002 -0.00002 2.63451 R11 2.25205 0.00001 0.00000 0.00000 0.00000 2.25205 R12 2.94831 0.00000 0.00000 0.00000 0.00000 2.94830 R13 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R14 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R15 2.86805 0.00000 0.00000 -0.00002 -0.00002 2.86803 R16 2.86802 0.00000 0.00000 0.00001 0.00001 2.86804 R17 2.05033 -0.00001 0.00000 -0.00002 -0.00002 2.05031 R18 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R19 2.59033 0.00001 0.00000 0.00002 0.00002 2.59034 R20 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R21 2.63842 0.00000 0.00000 0.00000 0.00000 2.63842 R22 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R23 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R24 2.59036 0.00000 0.00000 -0.00002 -0.00002 2.59034 R25 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 A1 1.85214 0.00000 0.00000 -0.00001 -0.00001 1.85213 A2 2.29251 0.00000 0.00000 0.00001 0.00001 2.29251 A3 2.13849 0.00000 0.00000 0.00000 0.00000 2.13850 A4 1.88795 0.00000 0.00000 0.00003 0.00003 1.88798 A5 2.10300 0.00000 0.00000 0.00007 0.00007 2.10306 A6 1.64785 0.00000 0.00000 -0.00026 -0.00026 1.64759 A7 2.21558 0.00000 0.00000 -0.00006 -0.00006 2.21553 A8 1.87817 0.00000 0.00000 0.00007 0.00007 1.87824 A9 1.55875 0.00000 0.00000 0.00008 0.00008 1.55883 A10 1.88799 0.00000 0.00000 -0.00002 -0.00002 1.88797 A11 2.21551 0.00000 0.00000 0.00004 0.00004 2.21555 A12 1.87827 0.00000 0.00000 -0.00007 -0.00007 1.87820 A13 2.10306 0.00000 0.00000 -0.00001 -0.00001 2.10305 A14 1.64742 0.00000 0.00000 0.00025 0.00025 1.64767 A15 1.55895 0.00000 0.00000 -0.00017 -0.00017 1.55879 A16 1.85213 0.00000 0.00000 0.00000 0.00000 1.85213 A17 2.29251 0.00000 0.00000 0.00001 0.00001 2.29252 A18 2.13850 0.00000 0.00000 -0.00001 -0.00001 2.13849 A19 1.93222 0.00001 0.00000 0.00002 0.00002 1.93224 A20 1.93867 0.00000 0.00000 -0.00003 -0.00003 1.93864 A21 1.89844 0.00000 0.00000 0.00004 0.00004 1.89848 A22 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A23 1.86322 0.00000 0.00000 0.00002 0.00002 1.86324 A24 1.93120 0.00000 0.00000 0.00001 0.00001 1.93122 A25 1.86473 0.00000 0.00000 -0.00004 -0.00004 1.86469 A26 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A27 1.89849 0.00000 0.00000 -0.00003 -0.00003 1.89846 A28 1.93863 0.00000 0.00000 0.00002 0.00002 1.93865 A29 1.86466 0.00000 0.00000 0.00004 0.00004 1.86470 A30 1.93124 0.00000 0.00000 -0.00002 -0.00002 1.93122 A31 1.86326 0.00000 0.00000 -0.00003 -0.00003 1.86323 A32 1.63886 0.00000 0.00000 -0.00008 -0.00008 1.63878 A33 1.70920 0.00000 0.00000 -0.00009 -0.00009 1.70911 A34 1.71716 0.00000 0.00000 0.00003 0.00003 1.71719 A35 2.09670 0.00000 0.00000 0.00010 0.00010 2.09680 A36 2.03521 0.00000 0.00000 -0.00003 -0.00003 2.03519 A37 2.07997 0.00000 0.00000 -0.00001 -0.00001 2.07995 A38 2.07487 0.00000 0.00000 0.00002 0.00002 2.07490 A39 2.09492 0.00000 0.00000 -0.00002 -0.00002 2.09490 A40 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A41 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 A43 2.09488 0.00000 0.00000 0.00002 0.00002 2.09490 A44 1.63872 0.00000 0.00000 0.00008 0.00008 1.63881 A45 1.70911 0.00000 0.00000 0.00002 0.00002 1.70913 A46 1.71723 0.00000 0.00000 -0.00005 -0.00005 1.71718 A47 2.09684 0.00000 0.00000 -0.00007 -0.00007 2.09678 A48 2.03515 0.00000 0.00000 0.00004 0.00004 2.03519 A49 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 D1 -0.08748 0.00000 0.00000 0.00000 0.00000 -0.08748 D2 -2.84567 0.00000 0.00000 -0.00007 -0.00007 -2.84575 D3 1.83526 0.00000 0.00000 -0.00002 -0.00002 1.83525 D4 3.06478 0.00000 0.00000 0.00004 0.00004 3.06481 D5 0.30658 0.00000 0.00000 -0.00003 -0.00003 0.30655 D6 -1.29567 0.00000 0.00000 0.00002 0.00002 -1.29565 D7 0.14661 0.00000 0.00000 -0.00007 -0.00007 0.14654 D8 -3.00447 0.00000 0.00000 -0.00011 -0.00011 -3.00458 D9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D10 -2.72663 0.00000 0.00000 0.00005 0.00005 -2.72658 D11 1.76064 0.00000 0.00000 0.00031 0.00031 1.76096 D12 2.72640 0.00000 0.00000 0.00018 0.00018 2.72658 D13 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D14 -1.79608 0.00000 0.00000 0.00043 0.00043 -1.79565 D15 -1.76121 0.00000 0.00000 0.00033 0.00033 -1.76088 D16 1.79541 0.00000 0.00000 0.00031 0.00031 1.79572 D17 -0.00050 0.00000 0.00000 0.00057 0.00057 0.00007 D18 -3.06426 0.00000 0.00000 -0.00038 -0.00038 -3.06464 D19 -0.94942 0.00000 0.00000 -0.00042 -0.00042 -0.94984 D20 1.16588 0.00000 0.00000 -0.00042 -0.00042 1.16545 D21 -1.13303 0.00000 0.00000 -0.00043 -0.00043 -1.13346 D22 0.98181 0.00000 0.00000 -0.00048 -0.00048 0.98134 D23 3.09711 0.00000 0.00000 -0.00047 -0.00047 3.09663 D24 1.11521 0.00000 0.00000 -0.00044 -0.00044 1.11477 D25 -3.05313 0.00000 0.00000 -0.00049 -0.00049 -3.05362 D26 -0.93784 0.00000 0.00000 -0.00049 -0.00049 -0.93832 D27 0.08759 0.00000 0.00000 -0.00011 -0.00011 0.08747 D28 -3.06466 0.00000 0.00000 -0.00015 -0.00015 -3.06482 D29 2.84584 0.00000 0.00000 -0.00008 -0.00008 2.84576 D30 -0.30641 0.00000 0.00000 -0.00012 -0.00012 -0.30653 D31 -1.83511 0.00000 0.00000 -0.00013 -0.00013 -1.83524 D32 1.29582 0.00000 0.00000 -0.00017 -0.00017 1.29565 D33 1.13379 0.00000 0.00000 -0.00044 -0.00044 1.13335 D34 -0.98095 0.00000 0.00000 -0.00051 -0.00051 -0.98146 D35 -3.09627 0.00000 0.00000 -0.00048 -0.00048 -3.09675 D36 3.06492 0.00000 0.00000 -0.00038 -0.00038 3.06454 D37 0.95019 0.00000 0.00000 -0.00045 -0.00045 0.94973 D38 -1.16514 0.00000 0.00000 -0.00042 -0.00042 -1.16556 D39 -1.11448 0.00000 0.00000 -0.00040 -0.00040 -1.11488 D40 3.05397 0.00000 0.00000 -0.00047 -0.00047 3.05350 D41 0.93864 0.00000 0.00000 -0.00044 -0.00044 0.93820 D42 -0.14665 0.00000 0.00000 0.00011 0.00011 -0.14653 D43 3.00444 0.00000 0.00000 0.00015 0.00015 3.00458 D44 2.17459 0.00000 0.00000 0.00090 0.00090 2.17548 D45 -2.04661 0.00000 0.00000 0.00094 0.00094 -2.04567 D46 -0.00080 0.00000 0.00000 0.00090 0.00090 0.00010 D47 -2.06284 0.00000 0.00000 0.00092 0.00092 -2.06192 D48 -0.00086 0.00000 0.00000 0.00096 0.00096 0.00011 D49 2.04495 0.00000 0.00000 0.00093 0.00093 2.04588 D50 -0.00079 0.00000 0.00000 0.00090 0.00090 0.00011 D51 2.06120 0.00000 0.00000 0.00094 0.00094 2.06214 D52 -2.17618 0.00000 0.00000 0.00090 0.00090 -2.17528 D53 1.20691 0.00000 0.00000 -0.00060 -0.00060 1.20632 D54 -0.56453 0.00000 0.00000 -0.00065 -0.00065 -0.56518 D55 2.97667 0.00000 0.00000 -0.00060 -0.00060 2.97607 D56 -0.97256 0.00000 0.00000 -0.00057 -0.00057 -0.97313 D57 -2.74400 0.00000 0.00000 -0.00062 -0.00062 -2.74463 D58 0.79719 0.00000 0.00000 -0.00057 -0.00057 0.79662 D59 -2.99445 0.00000 0.00000 -0.00058 -0.00058 -2.99502 D60 1.51730 0.00000 0.00000 -0.00063 -0.00063 1.51666 D61 -1.22469 0.00000 0.00000 -0.00058 -0.00058 -1.22527 D62 -1.20587 0.00000 0.00000 -0.00059 -0.00059 -1.20646 D63 0.56573 0.00000 0.00000 -0.00073 -0.00073 0.56501 D64 -2.97562 0.00000 0.00000 -0.00058 -0.00058 -2.97620 D65 2.99549 0.00000 0.00000 -0.00059 -0.00059 2.99490 D66 -1.51609 0.00000 0.00000 -0.00073 -0.00073 -1.51682 D67 1.22573 0.00000 0.00000 -0.00058 -0.00058 1.22516 D68 0.97358 0.00000 0.00000 -0.00057 -0.00057 0.97301 D69 2.74518 0.00000 0.00000 -0.00071 -0.00071 2.74447 D70 -0.79617 0.00000 0.00000 -0.00056 -0.00056 -0.79674 D71 1.13103 0.00000 0.00000 0.00002 0.00002 1.13104 D72 -1.75876 0.00000 0.00000 0.00003 0.00003 -1.75873 D73 -0.60071 0.00000 0.00000 0.00014 0.00014 -0.60057 D74 2.79269 0.00000 0.00000 0.00016 0.00016 2.79284 D75 2.95079 0.00000 0.00000 -0.00001 -0.00001 2.95079 D76 0.06101 0.00000 0.00000 0.00001 0.00001 0.06102 D77 -2.89128 0.00000 0.00000 0.00018 0.00018 -2.89110 D78 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00001 D79 -0.00014 0.00000 0.00000 0.00017 0.00017 0.00003 D80 2.89096 0.00000 0.00000 0.00018 0.00018 2.89114 D81 -1.13101 0.00000 0.00000 -0.00003 -0.00003 -1.13104 D82 0.60055 0.00000 0.00000 0.00006 0.00006 0.60061 D83 -2.95080 0.00000 0.00000 0.00002 0.00002 -2.95079 D84 1.75875 0.00000 0.00000 -0.00002 -0.00002 1.75872 D85 -2.79288 0.00000 0.00000 0.00007 0.00007 -2.79281 D86 -0.06105 0.00000 0.00000 0.00002 0.00002 -0.06103 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.403276D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0651 -DE/DX = 0.0 ! ! R6 R(2,22) 2.2309 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4808 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0651 -DE/DX = 0.0 ! ! R9 R(3,12) 2.231 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1917 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5602 -DE/DX = 0.0 ! ! R13 R(10,17) 1.0817 -DE/DX = 0.0 ! ! R14 R(10,18) 1.085 -DE/DX = 0.0 ! ! R15 R(10,22) 1.5177 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5177 -DE/DX = 0.0 ! ! R17 R(11,15) 1.085 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0817 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3707 -DE/DX = 0.0 ! ! R20 R(12,19) 1.074 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3962 -DE/DX = 0.0 ! ! R22 R(13,20) 1.0722 -DE/DX = 0.0 ! ! R23 R(14,21) 1.0722 -DE/DX = 0.0 ! ! R24 R(14,22) 1.3708 -DE/DX = 0.0 ! ! R25 R(22,23) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1196 -DE/DX = 0.0 ! ! A2 A(2,1,9) 131.3509 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.5267 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1717 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4928 -DE/DX = 0.0 ! ! A6 A(1,2,22) 94.4151 -DE/DX = 0.0 ! ! A7 A(3,2,6) 126.9435 -DE/DX = 0.0 ! ! A8 A(3,2,22) 107.611 -DE/DX = 0.0 ! ! A9 A(6,2,22) 89.3097 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1739 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.9395 -DE/DX = 0.0 ! ! A12 A(2,3,12) 107.6169 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4965 -DE/DX = 0.0 ! ! A14 A(4,3,12) 94.3902 -DE/DX = 0.0 ! ! A15 A(7,3,12) 89.3215 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.1191 -DE/DX = 0.0 ! ! A17 A(3,4,8) 131.3511 -DE/DX = 0.0 ! ! A18 A(5,4,8) 122.527 -DE/DX = 0.0 ! ! A19 A(1,5,4) 110.7081 -DE/DX = 0.0 ! ! A20 A(11,10,17) 111.0774 -DE/DX = 0.0 ! ! A21 A(11,10,18) 108.7728 -DE/DX = 0.0 ! ! A22 A(11,10,22) 112.4716 -DE/DX = 0.0 ! ! A23 A(17,10,18) 106.7545 -DE/DX = 0.0 ! ! A24 A(17,10,22) 110.6499 -DE/DX = 0.0 ! ! A25 A(18,10,22) 106.8411 -DE/DX = 0.0 ! ! A26 A(10,11,12) 112.4713 -DE/DX = 0.0 ! ! A27 A(10,11,15) 108.7754 -DE/DX = 0.0 ! ! A28 A(10,11,16) 111.0753 -DE/DX = 0.0 ! ! A29 A(12,11,15) 106.8369 -DE/DX = 0.0 ! ! A30 A(12,11,16) 110.6517 -DE/DX = 0.0 ! ! A31 A(15,11,16) 106.7568 -DE/DX = 0.0 ! ! A32 A(3,12,11) 93.8999 -DE/DX = 0.0 ! ! A33 A(3,12,13) 97.9301 -DE/DX = 0.0 ! ! A34 A(3,12,19) 98.386 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.132 -DE/DX = 0.0 ! ! A36 A(11,12,19) 116.6091 -DE/DX = 0.0 ! ! A37 A(13,12,19) 119.1733 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.8815 -DE/DX = 0.0 ! ! A39 A(12,13,20) 120.0301 -DE/DX = 0.0 ! ! A40 A(14,13,20) 119.5019 -DE/DX = 0.0 ! ! A41 A(13,14,21) 119.5019 -DE/DX = 0.0 ! ! A42 A(13,14,22) 118.8835 -DE/DX = 0.0 ! ! A43 A(21,14,22) 120.0278 -DE/DX = 0.0 ! ! A44 A(2,22,10) 93.8919 -DE/DX = 0.0 ! ! A45 A(2,22,14) 97.925 -DE/DX = 0.0 ! ! A46 A(2,22,23) 98.3903 -DE/DX = 0.0 ! ! A47 A(10,22,14) 120.1403 -DE/DX = 0.0 ! ! A48 A(10,22,23) 116.6057 -DE/DX = 0.0 ! ! A49 A(14,22,23) 119.172 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -5.0121 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -163.0451 -DE/DX = 0.0 ! ! D3 D(5,1,2,22) 105.1529 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 175.5987 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 17.5657 -DE/DX = 0.0 ! ! D6 D(9,1,2,22) -74.2363 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 8.4001 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -172.1437 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0039 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -156.2246 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 100.8774 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 156.2109 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) -0.0098 -DE/DX = 0.0 ! ! D14 D(6,2,3,12) -102.9078 -DE/DX = 0.0 ! ! D15 D(22,2,3,4) -100.9099 -DE/DX = 0.0 ! ! D16 D(22,2,3,7) 102.8694 -DE/DX = 0.0 ! ! D17 D(22,2,3,12) -0.0286 -DE/DX = 0.0 ! ! D18 D(1,2,22,10) -175.5694 -DE/DX = 0.0 ! ! D19 D(1,2,22,14) -54.3977 -DE/DX = 0.0 ! ! D20 D(1,2,22,23) 66.7997 -DE/DX = 0.0 ! ! D21 D(3,2,22,10) -64.9178 -DE/DX = 0.0 ! ! D22 D(3,2,22,14) 56.2539 -DE/DX = 0.0 ! ! D23 D(3,2,22,23) 177.4513 -DE/DX = 0.0 ! ! D24 D(6,2,22,10) 63.8968 -DE/DX = 0.0 ! ! D25 D(6,2,22,14) -174.9316 -DE/DX = 0.0 ! ! D26 D(6,2,22,23) -53.7341 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 5.0184 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -175.5923 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 163.0547 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -17.556 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) -105.144 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 74.2453 -DE/DX = 0.0 ! ! D33 D(2,3,12,11) 64.9613 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) -56.2043 -DE/DX = 0.0 ! ! D35 D(2,3,12,19) -177.4033 -DE/DX = 0.0 ! ! D36 D(4,3,12,11) 175.6073 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 54.4417 -DE/DX = 0.0 ! ! D38 D(4,3,12,19) -66.7574 -DE/DX = 0.0 ! ! D39 D(7,3,12,11) -63.8551 -DE/DX = 0.0 ! ! D40 D(7,3,12,13) 174.9793 -DE/DX = 0.0 ! ! D41 D(7,3,12,19) 53.7803 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -8.4023 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) 172.1414 -DE/DX = 0.0 ! ! D44 D(17,10,11,12) 124.5947 -DE/DX = 0.0 ! ! D45 D(17,10,11,15) -117.2621 -DE/DX = 0.0 ! ! D46 D(17,10,11,16) -0.0459 -DE/DX = 0.0 ! ! D47 D(18,10,11,12) -118.1922 -DE/DX = 0.0 ! ! D48 D(18,10,11,15) -0.049 -DE/DX = 0.0 ! ! D49 D(18,10,11,16) 117.1672 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) -0.0453 -DE/DX = 0.0 ! ! D51 D(22,10,11,15) 118.0979 -DE/DX = 0.0 ! ! D52 D(22,10,11,16) -124.6859 -DE/DX = 0.0 ! ! D53 D(11,10,22,2) 69.1511 -DE/DX = 0.0 ! ! D54 D(11,10,22,14) -32.345 -DE/DX = 0.0 ! ! D55 D(11,10,22,23) 170.5506 -DE/DX = 0.0 ! ! D56 D(17,10,22,2) -55.7238 -DE/DX = 0.0 ! ! D57 D(17,10,22,14) -157.2198 -DE/DX = 0.0 ! ! D58 D(17,10,22,23) 45.6758 -DE/DX = 0.0 ! ! D59 D(18,10,22,2) -171.5693 -DE/DX = 0.0 ! ! D60 D(18,10,22,14) 86.9347 -DE/DX = 0.0 ! ! D61 D(18,10,22,23) -70.1697 -DE/DX = 0.0 ! ! D62 D(10,11,12,3) -69.0912 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 32.4142 -DE/DX = 0.0 ! ! D64 D(10,11,12,19) -170.4907 -DE/DX = 0.0 ! ! D65 D(15,11,12,3) 171.6289 -DE/DX = 0.0 ! ! D66 D(15,11,12,13) -86.8658 -DE/DX = 0.0 ! ! D67 D(15,11,12,19) 70.2294 -DE/DX = 0.0 ! ! D68 D(16,11,12,3) 55.7821 -DE/DX = 0.0 ! ! D69 D(16,11,12,13) 157.2874 -DE/DX = 0.0 ! ! D70 D(16,11,12,19) -45.6174 -DE/DX = 0.0 ! ! D71 D(3,12,13,14) 64.8031 -DE/DX = 0.0 ! ! D72 D(3,12,13,20) -100.7694 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -34.4184 -DE/DX = 0.0 ! ! D74 D(11,12,13,20) 160.0091 -DE/DX = 0.0 ! ! D75 D(19,12,13,14) 169.0681 -DE/DX = 0.0 ! ! D76 D(19,12,13,20) 3.4956 -DE/DX = 0.0 ! ! D77 D(12,13,14,21) -165.6581 -DE/DX = 0.0 ! ! D78 D(12,13,14,22) -0.0101 -DE/DX = 0.0 ! ! D79 D(20,13,14,21) -0.008 -DE/DX = 0.0 ! ! D80 D(20,13,14,22) 165.6399 -DE/DX = 0.0 ! ! D81 D(13,14,22,2) -64.802 -DE/DX = 0.0 ! ! D82 D(13,14,22,10) 34.4088 -DE/DX = 0.0 ! ! D83 D(13,14,22,23) -169.0686 -DE/DX = 0.0 ! ! D84 D(21,14,22,2) 100.7688 -DE/DX = 0.0 ! ! D85 D(21,14,22,10) -160.0204 -DE/DX = 0.0 ! ! D86 D(21,14,22,23) -3.4978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428200 1.145248 0.237477 2 6 0 -0.308741 0.686094 1.091128 3 6 0 -0.306936 -0.684085 1.093020 4 6 0 -1.425204 -1.148590 0.240744 5 8 0 -1.979099 -0.003200 -0.329237 6 1 0 0.101710 1.327805 1.835525 7 1 0 0.105353 -1.322598 1.839159 8 8 0 -1.839117 -2.242489 0.012083 9 8 0 -1.844945 2.237406 0.005669 10 6 0 2.408657 0.783190 0.502490 11 6 0 2.410670 -0.776984 0.503681 12 6 0 1.279095 -1.359168 -0.323357 13 6 0 0.830958 -0.698786 -1.437808 14 6 0 0.829591 0.697402 -1.439372 15 1 0 3.336767 -1.125343 0.058498 16 1 0 2.384432 -1.165214 1.512944 17 1 0 2.380609 1.172928 1.511128 18 1 0 3.334243 1.133211 0.057563 19 1 0 1.120215 -2.418340 -0.243164 20 1 0 0.279814 -1.228169 -2.189856 21 1 0 0.277520 1.224018 -2.192679 22 6 0 1.276232 1.361204 -0.326333 23 1 0 1.115247 2.420244 -0.248599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480788 0.000000 3 C 2.309903 1.370182 0.000000 4 C 2.293843 2.309916 1.480765 0.000000 5 O 1.394126 2.298403 2.298379 1.394129 0.000000 6 H 2.219845 1.065077 2.183118 3.317729 3.284438 7 H 3.317745 2.183086 1.065083 2.219868 3.284461 8 O 3.420003 3.476059 2.438160 1.191731 2.269473 9 O 1.191729 2.438178 3.476049 3.420002 2.269466 10 C 3.863003 2.782117 3.142622 4.301021 4.534599 11 C 4.301484 3.143388 2.782325 3.862791 4.534596 12 C 3.730426 2.950439 2.230999 2.770521 3.529095 13 C 3.363159 3.100376 2.774908 2.847829 3.099870 14 C 2.847808 2.774772 3.100518 3.363716 3.100320 15 H 5.281338 4.199686 3.813334 4.765514 5.446832 16 H 4.636941 3.295217 2.766096 4.016479 4.876916 17 H 4.016215 2.765142 3.293359 4.635465 4.876194 18 H 4.765856 3.813070 4.199157 5.281336 5.447261 19 H 4.407335 3.668756 2.613387 2.885410 3.930147 20 H 3.800311 3.843912 3.378991 2.970057 3.172561 21 H 2.970074 3.378824 3.844251 3.801327 3.173454 22 C 2.771006 2.230944 2.950287 3.730737 3.529701 23 H 2.886348 2.613405 3.668706 4.407939 3.931228 6 7 8 9 10 6 H 0.000000 7 H 2.650407 0.000000 8 O 4.454071 2.822299 0.000000 9 O 2.822271 4.454096 4.479903 0.000000 10 C 2.719484 3.395031 5.238208 4.522688 0.000000 11 C 3.396357 2.719500 4.522174 5.238780 1.560176 12 C 3.642366 2.460789 3.258224 4.775272 2.558834 13 C 3.918365 3.413818 3.408006 4.226737 2.906914 14 C 3.413527 3.918378 4.227491 3.407770 2.504324 15 H 4.431856 3.694820 5.295276 6.177460 2.168183 16 H 3.395588 2.307680 4.609932 5.633589 2.194967 17 H 2.307076 3.392940 5.631900 4.610296 1.081680 18 H 3.694358 4.430667 6.177465 5.295841 1.084981 19 H 4.403624 2.562550 2.975520 5.525402 3.530706 20 H 4.771626 4.033895 3.219821 4.620080 3.978224 21 H 4.033374 4.771855 4.621449 3.219401 3.464103 22 C 2.460538 3.641854 4.775618 3.258789 1.517707 23 H 2.562080 4.403121 5.526056 2.976712 2.217429 11 12 13 14 15 11 C 0.000000 12 C 1.517693 0.000000 13 C 2.504193 1.370741 0.000000 14 C 2.906730 2.382650 1.396190 0.000000 15 H 1.084988 2.105826 2.949570 3.442665 0.000000 16 H 1.081676 2.152067 3.367161 3.821392 1.738949 17 H 2.194997 3.315144 3.821120 3.367080 2.882086 18 H 2.168145 3.252796 3.443659 2.950258 2.258555 19 H 2.217454 1.074021 2.113696 3.350109 2.583785 20 H 3.463994 2.121212 1.072185 2.138529 3.796134 21 H 3.978026 3.342209 2.138528 1.072184 4.466127 22 C 2.558851 2.720374 2.382689 1.370757 3.252201 23 H 3.530766 3.783700 3.350132 2.113698 4.195312 16 17 18 19 20 16 H 0.000000 17 H 2.338146 0.000000 18 H 2.881497 1.738921 0.000000 19 H 2.500497 4.190864 4.195935 0.000000 20 H 4.259590 4.886296 4.467275 2.431541 0.000000 21 H 4.886629 4.259551 3.796761 4.216340 2.452190 22 C 3.315694 2.152059 2.105888 3.783677 3.342217 23 H 4.191583 2.500715 2.583435 4.838589 4.216318 21 22 23 21 H 0.000000 22 C 2.121201 0.000000 23 H 2.431499 1.074023 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 -1.455967 -1.146800 -0.221658 2 6 0 -0.345448 -0.685142 -1.085573 3 6 0 -0.345265 0.685040 -1.085573 4 6 0 -1.455688 1.147043 -0.221757 5 8 0 -2.002641 0.000211 0.352015 6 1 0 0.058456 -1.325336 -1.834841 7 1 0 0.058961 1.325071 -1.834816 8 8 0 -1.868625 2.240133 0.012465 9 8 0 -1.869147 -2.239770 0.012691 10 6 0 2.377689 -0.779834 -0.523668 11 6 0 2.377864 0.780342 -0.522703 12 6 0 1.253750 1.360042 0.316170 13 6 0 0.817306 0.697590 1.434027 14 6 0 0.817589 -0.698600 1.433658 15 1 0 3.307862 1.129181 -0.086112 16 1 0 2.341304 1.169935 -1.531119 17 1 0 2.340235 -1.168210 -1.532525 18 1 0 3.307991 -1.129373 -0.088300 19 1 0 1.092854 2.419135 0.239009 20 1 0 0.272924 1.225280 2.192165 21 1 0 0.273527 -1.226910 2.191592 22 6 0 1.254100 -1.360333 0.315381 23 1 0 1.093602 -2.419454 0.237749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366168 0.8949521 0.6724995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94031 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63351 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51228 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09472 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87235 0.92484 0.93678 0.94054 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09030 1.10978 1.13458 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27414 1.27708 1.29189 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45458 1.49113 1.52616 Alpha virt. eigenvalues -- 1.59566 1.62065 1.69681 1.73426 1.77574 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91083 1.91429 1.94418 Alpha virt. eigenvalues -- 1.94516 1.99510 2.03817 2.04682 2.09434 Alpha virt. eigenvalues -- 2.14128 2.16332 2.42470 2.46495 2.52185 Alpha virt. eigenvalues -- 2.61843 3.24365 3.57052 3.76552 3.94607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384238 0.140804 -0.071525 -0.082753 0.189940 -0.022231 2 C 0.140804 6.011287 0.177632 -0.071514 -0.106654 0.388041 3 C -0.071525 0.177632 6.011305 0.140808 -0.106646 -0.024387 4 C -0.082753 -0.071514 0.140808 4.384229 0.189926 0.002091 5 O 0.189940 -0.106654 -0.106646 0.189926 8.630460 0.001387 6 H -0.022231 0.388041 -0.024387 0.002091 0.001387 0.374428 7 H 0.002092 -0.024390 0.388046 -0.022233 0.001387 -0.000081 8 O -0.001265 0.003747 -0.083331 0.576627 -0.045230 -0.000002 9 O 0.576630 -0.083324 0.003746 -0.001264 -0.045231 -0.000965 10 C 0.000390 -0.031954 -0.005451 -0.000004 -0.000012 -0.001204 11 C -0.000004 -0.005424 -0.031921 0.000389 -0.000012 -0.000225 12 C 0.001843 -0.020846 0.047424 -0.016339 -0.001002 0.000754 13 C 0.002640 -0.030408 -0.016644 -0.021870 0.002780 0.000050 14 C -0.021872 -0.016645 -0.030395 0.002644 0.002766 0.000213 15 H 0.000002 0.000032 0.001583 -0.000021 0.000000 0.000008 16 H 0.000000 0.001095 -0.003345 0.000054 0.000000 -0.000145 17 H 0.000055 -0.003360 0.001099 0.000000 0.000000 0.002416 18 H -0.000021 0.001584 0.000032 0.000002 0.000000 0.000019 19 H -0.000045 0.000593 -0.011964 0.001457 0.000036 -0.000007 20 H 0.000058 -0.000164 0.000985 0.000659 -0.000207 0.000000 21 H 0.000659 0.000984 -0.000164 0.000058 -0.000208 -0.000006 22 C -0.016316 0.047441 -0.020857 0.001842 -0.000996 -0.009065 23 H 0.001454 -0.011953 0.000593 -0.000045 0.000036 -0.000102 7 8 9 10 11 12 1 C 0.002092 -0.001265 0.576630 0.000390 -0.000004 0.001843 2 C -0.024390 0.003747 -0.083324 -0.031954 -0.005424 -0.020846 3 C 0.388046 -0.083331 0.003746 -0.005451 -0.031921 0.047424 4 C -0.022233 0.576627 -0.001264 -0.000004 0.000389 -0.016339 5 O 0.001387 -0.045230 -0.045231 -0.000012 -0.000012 -0.001002 6 H -0.000081 -0.000002 -0.000965 -0.001204 -0.000225 0.000754 7 H 0.374438 -0.000965 -0.000002 -0.000226 -0.001200 -0.009058 8 O -0.000965 8.142085 -0.000001 0.000000 0.000014 -0.001874 9 O -0.000002 -0.000001 8.142053 0.000014 0.000000 0.000004 10 C -0.000226 0.000000 0.000014 5.441425 0.231154 -0.062006 11 C -0.001200 0.000014 0.000000 0.231154 5.441383 0.266997 12 C -0.009058 -0.001874 0.000004 -0.062006 0.266997 5.483438 13 C 0.000214 -0.001947 0.000119 0.010145 -0.103379 0.439862 14 C 0.000049 0.000119 -0.001947 -0.103320 0.010142 -0.108422 15 H 0.000019 0.000000 0.000000 -0.042567 0.396794 -0.051865 16 H 0.002413 0.000001 0.000000 -0.037063 0.387069 -0.046010 17 H -0.000146 0.000000 0.000001 0.387059 -0.037066 0.002997 18 H 0.000008 0.000000 0.000000 0.396791 -0.042561 0.003450 19 H -0.000102 0.002111 0.000000 0.002133 -0.031452 0.395515 20 H -0.000006 0.000294 0.000000 0.000025 0.001771 -0.035669 21 H 0.000000 0.000000 0.000295 0.001771 0.000025 0.002504 22 C 0.000754 0.000004 -0.001869 0.266988 -0.062007 -0.041162 23 H -0.000008 0.000000 0.002101 -0.031463 0.002133 0.000054 13 14 15 16 17 18 1 C 0.002640 -0.021872 0.000002 0.000000 0.000055 -0.000021 2 C -0.030408 -0.016645 0.000032 0.001095 -0.003360 0.001584 3 C -0.016644 -0.030395 0.001583 -0.003345 0.001099 0.000032 4 C -0.021870 0.002644 -0.000021 0.000054 0.000000 0.000002 5 O 0.002780 0.002766 0.000000 0.000000 0.000000 0.000000 6 H 0.000050 0.000213 0.000008 -0.000145 0.002416 0.000019 7 H 0.000214 0.000049 0.000019 0.002413 -0.000146 0.000008 8 O -0.001947 0.000119 0.000000 0.000001 0.000000 0.000000 9 O 0.000119 -0.001947 0.000000 0.000000 0.000001 0.000000 10 C 0.010145 -0.103320 -0.042567 -0.037063 0.387059 0.396791 11 C -0.103379 0.010142 0.396794 0.387069 -0.037066 -0.042561 12 C 0.439862 -0.108422 -0.051865 -0.046010 0.002997 0.003450 13 C 5.308956 0.407300 -0.001007 0.003982 -0.000345 0.000040 14 C 0.407300 5.308938 0.000044 -0.000346 0.003980 -0.000998 15 H -0.001007 0.000044 0.473376 -0.026083 0.002064 -0.005572 16 H 0.003982 -0.000346 -0.026083 0.495892 -0.004337 0.002061 17 H -0.000345 0.003980 0.002064 -0.004337 0.495948 -0.026091 18 H 0.000040 -0.000998 -0.005572 0.002061 -0.026091 0.473360 19 H -0.037540 0.003349 -0.001019 -0.000994 -0.000045 -0.000017 20 H 0.401369 -0.032209 -0.000041 -0.000021 0.000001 -0.000005 21 H -0.032206 0.401367 -0.000005 0.000001 -0.000021 -0.000041 22 C -0.108410 0.439863 0.003449 0.002998 -0.046024 -0.051841 23 H 0.003347 -0.037539 -0.000017 -0.000045 -0.000991 -0.001021 19 20 21 22 23 1 C -0.000045 0.000058 0.000659 -0.016316 0.001454 2 C 0.000593 -0.000164 0.000984 0.047441 -0.011953 3 C -0.011964 0.000985 -0.000164 -0.020857 0.000593 4 C 0.001457 0.000659 0.000058 0.001842 -0.000045 5 O 0.000036 -0.000207 -0.000208 -0.000996 0.000036 6 H -0.000007 0.000000 -0.000006 -0.009065 -0.000102 7 H -0.000102 -0.000006 0.000000 0.000754 -0.000008 8 O 0.002111 0.000294 0.000000 0.000004 0.000000 9 O 0.000000 0.000000 0.000295 -0.001869 0.002101 10 C 0.002133 0.000025 0.001771 0.266988 -0.031463 11 C -0.031452 0.001771 0.000025 -0.062007 0.002133 12 C 0.395515 -0.035669 0.002504 -0.041162 0.000054 13 C -0.037540 0.401369 -0.032206 -0.108410 0.003347 14 C 0.003349 -0.032209 0.401367 0.439863 -0.037539 15 H -0.001019 -0.000041 -0.000005 0.003449 -0.000017 16 H -0.000994 -0.000021 0.000001 0.002998 -0.000045 17 H -0.000045 0.000001 -0.000021 -0.046024 -0.000991 18 H -0.000017 -0.000005 -0.000041 -0.051841 -0.001021 19 H 0.412465 -0.001860 -0.000031 0.000054 0.000001 20 H -0.001860 0.395684 -0.001394 0.002503 -0.000031 21 H -0.000031 -0.001394 0.395690 -0.035674 -0.001859 22 C 0.000054 0.002503 -0.035674 5.483316 0.395529 23 H 0.000001 -0.000031 -0.001859 0.395529 0.412490 Mulliken charges: 1 1 C 0.915227 2 C -0.366604 3 C -0.366624 4 C 0.915259 5 O -0.712522 6 H 0.289014 7 H 0.288996 8 O -0.590387 9 O -0.590361 10 C -0.422627 11 C -0.422619 12 C -0.250590 13 C -0.227048 14 C -0.227081 15 H 0.250825 16 H 0.222825 17 H 0.222809 18 H 0.250820 19 H 0.267363 20 H 0.268256 21 H 0.268254 22 C -0.250521 23 H 0.267335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915227 2 C -0.077590 3 C -0.077627 4 C 0.915259 5 O -0.712522 8 O -0.590387 9 O -0.590361 10 C 0.051002 11 C 0.051030 12 C 0.016773 13 C 0.041209 14 C 0.041173 22 C 0.016814 Electronic spatial extent (au): = 1863.6300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3206 Y= -0.0012 Z= -2.2653 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1160 YY= -85.0858 ZZ= -71.4830 XY= 0.0001 XZ= 0.4998 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5544 YY= -4.5242 ZZ= 9.0786 XY= 0.0001 XZ= 0.4998 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1263 YYY= -0.0135 ZZZ= 0.4083 XYY= 31.8136 XXY= 0.0051 XXZ= -12.6544 XZZ= -9.4471 YZZ= -0.0009 YYZ= -2.8838 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7584 YYYY= -860.8786 ZZZZ= -368.3745 XXXY= -0.0154 XXXZ= 4.7141 YYYX= 0.0053 YYYZ= 0.0056 ZZZX= -24.6903 ZZZY= -0.0054 XXYY= -394.5653 XXZZ= -276.8477 YYZZ= -179.7760 XXYZ= 0.0078 YYXZ= -2.3094 ZZXY= 0.0056 N-N= 8.246770354375D+02 E-N=-3.066505688600D+03 KE= 6.044486913431D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RHF|3-21G|C10H10O3|AMS111|05-Dec- 2013|0||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=conn ectivity||Endo Frozen 2||0,1|C,-1.4282002453,1.1452484304,0.237476593| C,-0.3087414008,0.6860943319,1.0911283548|C,-0.3069361914,-0.684085373 1,1.0930204743|C,-1.425204348,-1.1485904667,0.240743995|O,-1.979098912 6,-0.0032004533,-0.3292365665|H,0.1017100978,1.3278046072,1.8355249008 |H,0.105352969,-1.3225975032,1.8391586026|O,-1.8391169424,-2.242488776 4,0.012082507|O,-1.8449451408,2.2374056975,0.0056687102|C,2.4086571978 ,0.783190438,0.5024902614|C,2.4106696442,-0.7769838979,0.5036807376|C, 1.2790948452,-1.3591677002,-0.3233573968|C,0.8309581325,-0.6987862879, -1.4378083717|C,0.8295913791,0.6974023652,-1.4393718285|H,3.3367671859 ,-1.1253427548,0.0584983057|H,2.3844323525,-1.1652135793,1.5129436834| H,2.3806087836,1.1729282849,1.5111281191|H,3.3342431579,1.1332105556,0 .0575633028|H,1.120215208,-2.4183403578,-0.2431636811|H,0.2798142487,- 1.2281688579,-2.1898560893|H,0.2775197344,1.2240182539,-2.1926785908|C ,1.2762322391,1.3612035715,-0.3263329095|H,1.1152465758,2.4202435321,- 0.2485991936||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RMSD= 5.770e-009|RMSF=4.357e-006|Dipole=2.4953218,0.0046106,0.8668699|Quadru pole=-3.3924062,-3.3635931,6.7559993,-0.0004669,-0.2724447,0.0146302|P G=C01 [X(C10H10O3)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 4 minutes 14.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 12:04:25 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_frozen2_hf.chk" ------------- Endo Frozen 2 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4282002453,1.1452484304,0.237476593 C,0,-0.3087414008,0.6860943319,1.0911283548 C,0,-0.3069361914,-0.6840853731,1.0930204743 C,0,-1.425204348,-1.1485904667,0.240743995 O,0,-1.9790989126,-0.0032004533,-0.3292365665 H,0,0.1017100978,1.3278046072,1.8355249008 H,0,0.105352969,-1.3225975032,1.8391586026 O,0,-1.8391169424,-2.2424887764,0.012082507 O,0,-1.8449451408,2.2374056975,0.0056687102 C,0,2.4086571978,0.783190438,0.5024902614 C,0,2.4106696442,-0.7769838979,0.5036807376 C,0,1.2790948452,-1.3591677002,-0.3233573968 C,0,0.8309581325,-0.6987862879,-1.4378083717 C,0,0.8295913791,0.6974023652,-1.4393718285 H,0,3.3367671859,-1.1253427548,0.0584983057 H,0,2.3844323525,-1.1652135793,1.5129436834 H,0,2.3806087836,1.1729282849,1.5111281191 H,0,3.3342431579,1.1332105556,0.0575633028 H,0,1.120215208,-2.4183403578,-0.2431636811 H,0,0.2798142487,-1.2281688579,-2.1898560893 H,0,0.2775197344,1.2240182539,-2.1926785908 C,0,1.2762322391,1.3612035715,-0.3263329095 H,0,1.1152465758,2.4202435321,-0.2485991936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3941 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3702 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0651 calculate D2E/DX2 analytically ! ! R6 R(2,22) 2.2309 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4808 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0651 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.231 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3941 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1917 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5602 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.0817 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.085 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.5177 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5177 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.085 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3707 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.074 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3962 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.0722 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.0722 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.3708 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.1196 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 131.3509 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 122.5267 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1717 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4928 calculate D2E/DX2 analytically ! ! A6 A(1,2,22) 94.4151 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 126.9435 calculate D2E/DX2 analytically ! ! A8 A(3,2,22) 107.611 calculate D2E/DX2 analytically ! ! A9 A(6,2,22) 89.3097 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.1739 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 126.9395 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 107.6169 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 120.4965 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 94.3902 calculate D2E/DX2 analytically ! ! A15 A(7,3,12) 89.3215 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 106.1191 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 131.3511 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 122.527 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 110.7081 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 111.0774 calculate D2E/DX2 analytically ! ! A21 A(11,10,18) 108.7728 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 112.4716 calculate D2E/DX2 analytically ! ! A23 A(17,10,18) 106.7545 calculate D2E/DX2 analytically ! ! A24 A(17,10,22) 110.6499 calculate D2E/DX2 analytically ! ! A25 A(18,10,22) 106.8411 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 112.4713 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 108.7754 calculate D2E/DX2 analytically ! ! A28 A(10,11,16) 111.0753 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 106.8369 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 110.6517 calculate D2E/DX2 analytically ! ! A31 A(15,11,16) 106.7568 calculate D2E/DX2 analytically ! ! A32 A(3,12,11) 93.8999 calculate D2E/DX2 analytically ! ! A33 A(3,12,13) 97.9301 calculate D2E/DX2 analytically ! ! A34 A(3,12,19) 98.386 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 120.132 calculate D2E/DX2 analytically ! ! A36 A(11,12,19) 116.6091 calculate D2E/DX2 analytically ! ! A37 A(13,12,19) 119.1733 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.8815 calculate D2E/DX2 analytically ! ! A39 A(12,13,20) 120.0301 calculate D2E/DX2 analytically ! ! A40 A(14,13,20) 119.5019 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 119.5019 calculate D2E/DX2 analytically ! ! A42 A(13,14,22) 118.8835 calculate D2E/DX2 analytically ! ! A43 A(21,14,22) 120.0278 calculate D2E/DX2 analytically ! ! A44 A(2,22,10) 93.8919 calculate D2E/DX2 analytically ! ! A45 A(2,22,14) 97.925 calculate D2E/DX2 analytically ! ! A46 A(2,22,23) 98.3903 calculate D2E/DX2 analytically ! ! A47 A(10,22,14) 120.1403 calculate D2E/DX2 analytically ! ! A48 A(10,22,23) 116.6057 calculate D2E/DX2 analytically ! ! A49 A(14,22,23) 119.172 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -5.0121 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -163.0451 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,22) 105.1529 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 175.5987 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 17.5657 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,22) -74.2363 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 8.4001 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,4) -172.1437 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0039 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -156.2246 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) 100.8774 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 156.2109 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) -0.0098 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,12) -102.9078 calculate D2E/DX2 analytically ! ! D15 D(22,2,3,4) -100.9099 calculate D2E/DX2 analytically ! ! D16 D(22,2,3,7) 102.8694 calculate D2E/DX2 analytically ! ! D17 D(22,2,3,12) -0.0286 calculate D2E/DX2 analytically ! ! D18 D(1,2,22,10) -175.5694 calculate D2E/DX2 analytically ! ! D19 D(1,2,22,14) -54.3977 calculate D2E/DX2 analytically ! ! D20 D(1,2,22,23) 66.7997 calculate D2E/DX2 analytically ! ! D21 D(3,2,22,10) -64.9178 calculate D2E/DX2 analytically ! ! D22 D(3,2,22,14) 56.2539 calculate D2E/DX2 analytically ! ! D23 D(3,2,22,23) 177.4513 calculate D2E/DX2 analytically ! ! D24 D(6,2,22,10) 63.8968 calculate D2E/DX2 analytically ! ! D25 D(6,2,22,14) -174.9316 calculate D2E/DX2 analytically ! ! D26 D(6,2,22,23) -53.7341 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 5.0184 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -175.5923 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,5) 163.0547 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -17.556 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) -105.144 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 74.2453 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,11) 64.9613 calculate D2E/DX2 analytically ! ! D34 D(2,3,12,13) -56.2043 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,19) -177.4033 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,11) 175.6073 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,13) 54.4417 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,19) -66.7574 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,11) -63.8551 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,13) 174.9793 calculate D2E/DX2 analytically ! ! D41 D(7,3,12,19) 53.7803 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,1) -8.4023 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,1) 172.1414 calculate D2E/DX2 analytically ! ! D44 D(17,10,11,12) 124.5947 calculate D2E/DX2 analytically ! ! D45 D(17,10,11,15) -117.2621 calculate D2E/DX2 analytically ! ! D46 D(17,10,11,16) -0.0459 calculate D2E/DX2 analytically ! ! D47 D(18,10,11,12) -118.1922 calculate D2E/DX2 analytically ! ! D48 D(18,10,11,15) -0.049 calculate D2E/DX2 analytically ! ! D49 D(18,10,11,16) 117.1672 calculate D2E/DX2 analytically ! ! D50 D(22,10,11,12) -0.0453 calculate D2E/DX2 analytically ! ! D51 D(22,10,11,15) 118.0979 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,16) -124.6859 calculate D2E/DX2 analytically ! ! D53 D(11,10,22,2) 69.1511 calculate D2E/DX2 analytically ! ! D54 D(11,10,22,14) -32.345 calculate D2E/DX2 analytically ! ! D55 D(11,10,22,23) 170.5506 calculate D2E/DX2 analytically ! ! D56 D(17,10,22,2) -55.7238 calculate D2E/DX2 analytically ! ! D57 D(17,10,22,14) -157.2198 calculate D2E/DX2 analytically ! ! D58 D(17,10,22,23) 45.6758 calculate D2E/DX2 analytically ! ! D59 D(18,10,22,2) -171.5693 calculate D2E/DX2 analytically ! ! D60 D(18,10,22,14) 86.9347 calculate D2E/DX2 analytically ! ! D61 D(18,10,22,23) -70.1697 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,3) -69.0912 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 32.4142 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,19) -170.4907 calculate D2E/DX2 analytically ! ! D65 D(15,11,12,3) 171.6289 calculate D2E/DX2 analytically ! ! D66 D(15,11,12,13) -86.8658 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,19) 70.2294 calculate D2E/DX2 analytically ! ! D68 D(16,11,12,3) 55.7821 calculate D2E/DX2 analytically ! ! D69 D(16,11,12,13) 157.2874 calculate D2E/DX2 analytically ! ! D70 D(16,11,12,19) -45.6174 calculate D2E/DX2 analytically ! ! D71 D(3,12,13,14) 64.8031 calculate D2E/DX2 analytically ! ! D72 D(3,12,13,20) -100.7694 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -34.4184 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,20) 160.0091 calculate D2E/DX2 analytically ! ! D75 D(19,12,13,14) 169.0681 calculate D2E/DX2 analytically ! ! D76 D(19,12,13,20) 3.4956 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,21) -165.6581 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,22) -0.0101 calculate D2E/DX2 analytically ! ! D79 D(20,13,14,21) -0.008 calculate D2E/DX2 analytically ! ! D80 D(20,13,14,22) 165.6399 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,2) -64.802 calculate D2E/DX2 analytically ! ! D82 D(13,14,22,10) 34.4088 calculate D2E/DX2 analytically ! ! D83 D(13,14,22,23) -169.0686 calculate D2E/DX2 analytically ! ! D84 D(21,14,22,2) 100.7688 calculate D2E/DX2 analytically ! ! D85 D(21,14,22,10) -160.0204 calculate D2E/DX2 analytically ! ! D86 D(21,14,22,23) -3.4978 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 -1.428200 1.145248 0.237477 2 6 0 -0.308741 0.686094 1.091128 3 6 0 -0.306936 -0.684085 1.093020 4 6 0 -1.425204 -1.148590 0.240744 5 8 0 -1.979099 -0.003200 -0.329237 6 1 0 0.101710 1.327805 1.835525 7 1 0 0.105353 -1.322598 1.839159 8 8 0 -1.839117 -2.242489 0.012083 9 8 0 -1.844945 2.237406 0.005669 10 6 0 2.408657 0.783190 0.502490 11 6 0 2.410670 -0.776984 0.503681 12 6 0 1.279095 -1.359168 -0.323357 13 6 0 0.830958 -0.698786 -1.437808 14 6 0 0.829591 0.697402 -1.439372 15 1 0 3.336767 -1.125343 0.058498 16 1 0 2.384432 -1.165214 1.512944 17 1 0 2.380609 1.172928 1.511128 18 1 0 3.334243 1.133211 0.057563 19 1 0 1.120215 -2.418340 -0.243164 20 1 0 0.279814 -1.228169 -2.189856 21 1 0 0.277520 1.224018 -2.192679 22 6 0 1.276232 1.361204 -0.326333 23 1 0 1.115247 2.420244 -0.248599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480788 0.000000 3 C 2.309903 1.370182 0.000000 4 C 2.293843 2.309916 1.480765 0.000000 5 O 1.394126 2.298403 2.298379 1.394129 0.000000 6 H 2.219845 1.065077 2.183118 3.317729 3.284438 7 H 3.317745 2.183086 1.065083 2.219868 3.284461 8 O 3.420003 3.476059 2.438160 1.191731 2.269473 9 O 1.191729 2.438178 3.476049 3.420002 2.269466 10 C 3.863003 2.782117 3.142622 4.301021 4.534599 11 C 4.301484 3.143388 2.782325 3.862791 4.534596 12 C 3.730426 2.950439 2.230999 2.770521 3.529095 13 C 3.363159 3.100376 2.774908 2.847829 3.099870 14 C 2.847808 2.774772 3.100518 3.363716 3.100320 15 H 5.281338 4.199686 3.813334 4.765514 5.446832 16 H 4.636941 3.295217 2.766096 4.016479 4.876916 17 H 4.016215 2.765142 3.293359 4.635465 4.876194 18 H 4.765856 3.813070 4.199157 5.281336 5.447261 19 H 4.407335 3.668756 2.613387 2.885410 3.930147 20 H 3.800311 3.843912 3.378991 2.970057 3.172561 21 H 2.970074 3.378824 3.844251 3.801327 3.173454 22 C 2.771006 2.230944 2.950287 3.730737 3.529701 23 H 2.886348 2.613405 3.668706 4.407939 3.931228 6 7 8 9 10 6 H 0.000000 7 H 2.650407 0.000000 8 O 4.454071 2.822299 0.000000 9 O 2.822271 4.454096 4.479903 0.000000 10 C 2.719484 3.395031 5.238208 4.522688 0.000000 11 C 3.396357 2.719500 4.522174 5.238780 1.560176 12 C 3.642366 2.460789 3.258224 4.775272 2.558834 13 C 3.918365 3.413818 3.408006 4.226737 2.906914 14 C 3.413527 3.918378 4.227491 3.407770 2.504324 15 H 4.431856 3.694820 5.295276 6.177460 2.168183 16 H 3.395588 2.307680 4.609932 5.633589 2.194967 17 H 2.307076 3.392940 5.631900 4.610296 1.081680 18 H 3.694358 4.430667 6.177465 5.295841 1.084981 19 H 4.403624 2.562550 2.975520 5.525402 3.530706 20 H 4.771626 4.033895 3.219821 4.620080 3.978224 21 H 4.033374 4.771855 4.621449 3.219401 3.464103 22 C 2.460538 3.641854 4.775618 3.258789 1.517707 23 H 2.562080 4.403121 5.526056 2.976712 2.217429 11 12 13 14 15 11 C 0.000000 12 C 1.517693 0.000000 13 C 2.504193 1.370741 0.000000 14 C 2.906730 2.382650 1.396190 0.000000 15 H 1.084988 2.105826 2.949570 3.442665 0.000000 16 H 1.081676 2.152067 3.367161 3.821392 1.738949 17 H 2.194997 3.315144 3.821120 3.367080 2.882086 18 H 2.168145 3.252796 3.443659 2.950258 2.258555 19 H 2.217454 1.074021 2.113696 3.350109 2.583785 20 H 3.463994 2.121212 1.072185 2.138529 3.796134 21 H 3.978026 3.342209 2.138528 1.072184 4.466127 22 C 2.558851 2.720374 2.382689 1.370757 3.252201 23 H 3.530766 3.783700 3.350132 2.113698 4.195312 16 17 18 19 20 16 H 0.000000 17 H 2.338146 0.000000 18 H 2.881497 1.738921 0.000000 19 H 2.500497 4.190864 4.195935 0.000000 20 H 4.259590 4.886296 4.467275 2.431541 0.000000 21 H 4.886629 4.259551 3.796761 4.216340 2.452190 22 C 3.315694 2.152059 2.105888 3.783677 3.342217 23 H 4.191583 2.500715 2.583435 4.838589 4.216318 21 22 23 21 H 0.000000 22 C 2.121201 0.000000 23 H 2.431499 1.074023 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 -1.455967 -1.146800 -0.221658 2 6 0 -0.345448 -0.685142 -1.085573 3 6 0 -0.345265 0.685040 -1.085573 4 6 0 -1.455688 1.147043 -0.221757 5 8 0 -2.002641 0.000211 0.352015 6 1 0 0.058456 -1.325336 -1.834841 7 1 0 0.058961 1.325071 -1.834816 8 8 0 -1.868625 2.240133 0.012465 9 8 0 -1.869147 -2.239770 0.012691 10 6 0 2.377689 -0.779834 -0.523668 11 6 0 2.377864 0.780342 -0.522703 12 6 0 1.253750 1.360042 0.316170 13 6 0 0.817306 0.697590 1.434027 14 6 0 0.817589 -0.698600 1.433658 15 1 0 3.307862 1.129181 -0.086112 16 1 0 2.341304 1.169935 -1.531119 17 1 0 2.340235 -1.168210 -1.532525 18 1 0 3.307991 -1.129373 -0.088300 19 1 0 1.092854 2.419135 0.239009 20 1 0 0.272924 1.225280 2.192165 21 1 0 0.273527 -1.226910 2.191592 22 6 0 1.254100 -1.360333 0.315381 23 1 0 1.093602 -2.419454 0.237749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366168 0.8949521 0.6724995 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6770354375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_endo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368217 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.92D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.15D-13 9.99D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.35D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.61D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.08D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.37D-08 2.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.48D-10 3.24D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-12 2.24D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 471 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94031 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63351 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51228 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09472 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87235 0.92484 0.93678 0.94054 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09030 1.10978 1.13458 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27414 1.27708 1.29189 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45458 1.49113 1.52616 Alpha virt. eigenvalues -- 1.59566 1.62065 1.69681 1.73426 1.77574 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91083 1.91429 1.94418 Alpha virt. eigenvalues -- 1.94516 1.99510 2.03817 2.04682 2.09434 Alpha virt. eigenvalues -- 2.14128 2.16332 2.42470 2.46495 2.52185 Alpha virt. eigenvalues -- 2.61843 3.24365 3.57052 3.76552 3.94607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384238 0.140804 -0.071525 -0.082753 0.189940 -0.022231 2 C 0.140804 6.011287 0.177632 -0.071514 -0.106654 0.388041 3 C -0.071525 0.177632 6.011305 0.140808 -0.106646 -0.024387 4 C -0.082753 -0.071514 0.140808 4.384229 0.189926 0.002091 5 O 0.189940 -0.106654 -0.106646 0.189926 8.630460 0.001387 6 H -0.022231 0.388041 -0.024387 0.002091 0.001387 0.374428 7 H 0.002092 -0.024390 0.388046 -0.022233 0.001387 -0.000081 8 O -0.001265 0.003747 -0.083331 0.576627 -0.045230 -0.000002 9 O 0.576630 -0.083324 0.003746 -0.001264 -0.045231 -0.000965 10 C 0.000390 -0.031954 -0.005451 -0.000004 -0.000012 -0.001204 11 C -0.000004 -0.005424 -0.031921 0.000389 -0.000012 -0.000225 12 C 0.001843 -0.020846 0.047424 -0.016339 -0.001002 0.000754 13 C 0.002640 -0.030408 -0.016644 -0.021870 0.002780 0.000050 14 C -0.021872 -0.016644 -0.030395 0.002644 0.002766 0.000213 15 H 0.000002 0.000032 0.001583 -0.000021 0.000000 0.000008 16 H 0.000000 0.001095 -0.003345 0.000054 0.000000 -0.000145 17 H 0.000055 -0.003360 0.001099 0.000000 0.000000 0.002416 18 H -0.000021 0.001584 0.000032 0.000002 0.000000 0.000019 19 H -0.000045 0.000593 -0.011964 0.001457 0.000036 -0.000007 20 H 0.000058 -0.000164 0.000985 0.000659 -0.000207 0.000000 21 H 0.000659 0.000984 -0.000164 0.000058 -0.000208 -0.000006 22 C -0.016316 0.047441 -0.020857 0.001842 -0.000996 -0.009065 23 H 0.001454 -0.011953 0.000593 -0.000045 0.000036 -0.000102 7 8 9 10 11 12 1 C 0.002092 -0.001265 0.576630 0.000390 -0.000004 0.001843 2 C -0.024390 0.003747 -0.083324 -0.031954 -0.005424 -0.020846 3 C 0.388046 -0.083331 0.003746 -0.005451 -0.031921 0.047424 4 C -0.022233 0.576627 -0.001264 -0.000004 0.000389 -0.016339 5 O 0.001387 -0.045230 -0.045231 -0.000012 -0.000012 -0.001002 6 H -0.000081 -0.000002 -0.000965 -0.001204 -0.000225 0.000754 7 H 0.374438 -0.000965 -0.000002 -0.000226 -0.001200 -0.009058 8 O -0.000965 8.142085 -0.000001 0.000000 0.000014 -0.001874 9 O -0.000002 -0.000001 8.142054 0.000014 0.000000 0.000004 10 C -0.000226 0.000000 0.000014 5.441425 0.231154 -0.062006 11 C -0.001200 0.000014 0.000000 0.231154 5.441383 0.266997 12 C -0.009058 -0.001874 0.000004 -0.062006 0.266997 5.483438 13 C 0.000214 -0.001947 0.000119 0.010145 -0.103379 0.439862 14 C 0.000049 0.000119 -0.001947 -0.103320 0.010142 -0.108422 15 H 0.000019 0.000000 0.000000 -0.042567 0.396794 -0.051865 16 H 0.002413 0.000001 0.000000 -0.037063 0.387069 -0.046010 17 H -0.000146 0.000000 0.000001 0.387059 -0.037066 0.002997 18 H 0.000008 0.000000 0.000000 0.396791 -0.042561 0.003450 19 H -0.000102 0.002111 0.000000 0.002133 -0.031452 0.395515 20 H -0.000006 0.000294 0.000000 0.000025 0.001771 -0.035669 21 H 0.000000 0.000000 0.000295 0.001771 0.000025 0.002504 22 C 0.000754 0.000004 -0.001869 0.266989 -0.062007 -0.041162 23 H -0.000008 0.000000 0.002101 -0.031463 0.002133 0.000054 13 14 15 16 17 18 1 C 0.002640 -0.021872 0.000002 0.000000 0.000055 -0.000021 2 C -0.030408 -0.016644 0.000032 0.001095 -0.003360 0.001584 3 C -0.016644 -0.030395 0.001583 -0.003345 0.001099 0.000032 4 C -0.021870 0.002644 -0.000021 0.000054 0.000000 0.000002 5 O 0.002780 0.002766 0.000000 0.000000 0.000000 0.000000 6 H 0.000050 0.000213 0.000008 -0.000145 0.002416 0.000019 7 H 0.000214 0.000049 0.000019 0.002413 -0.000146 0.000008 8 O -0.001947 0.000119 0.000000 0.000001 0.000000 0.000000 9 O 0.000119 -0.001947 0.000000 0.000000 0.000001 0.000000 10 C 0.010145 -0.103320 -0.042567 -0.037063 0.387059 0.396791 11 C -0.103379 0.010142 0.396794 0.387069 -0.037066 -0.042561 12 C 0.439862 -0.108422 -0.051865 -0.046010 0.002997 0.003450 13 C 5.308956 0.407300 -0.001007 0.003982 -0.000345 0.000040 14 C 0.407300 5.308938 0.000044 -0.000346 0.003980 -0.000998 15 H -0.001007 0.000044 0.473376 -0.026083 0.002064 -0.005572 16 H 0.003982 -0.000346 -0.026083 0.495892 -0.004337 0.002061 17 H -0.000345 0.003980 0.002064 -0.004337 0.495948 -0.026091 18 H 0.000040 -0.000998 -0.005572 0.002061 -0.026091 0.473360 19 H -0.037540 0.003349 -0.001019 -0.000994 -0.000045 -0.000017 20 H 0.401369 -0.032209 -0.000041 -0.000021 0.000001 -0.000005 21 H -0.032206 0.401367 -0.000005 0.000001 -0.000021 -0.000041 22 C -0.108410 0.439863 0.003449 0.002998 -0.046024 -0.051841 23 H 0.003347 -0.037539 -0.000017 -0.000045 -0.000991 -0.001021 19 20 21 22 23 1 C -0.000045 0.000058 0.000659 -0.016316 0.001454 2 C 0.000593 -0.000164 0.000984 0.047441 -0.011953 3 C -0.011964 0.000985 -0.000164 -0.020857 0.000593 4 C 0.001457 0.000659 0.000058 0.001842 -0.000045 5 O 0.000036 -0.000207 -0.000208 -0.000996 0.000036 6 H -0.000007 0.000000 -0.000006 -0.009065 -0.000102 7 H -0.000102 -0.000006 0.000000 0.000754 -0.000008 8 O 0.002111 0.000294 0.000000 0.000004 0.000000 9 O 0.000000 0.000000 0.000295 -0.001869 0.002101 10 C 0.002133 0.000025 0.001771 0.266989 -0.031463 11 C -0.031452 0.001771 0.000025 -0.062007 0.002133 12 C 0.395515 -0.035669 0.002504 -0.041162 0.000054 13 C -0.037540 0.401369 -0.032206 -0.108410 0.003347 14 C 0.003349 -0.032209 0.401367 0.439863 -0.037539 15 H -0.001019 -0.000041 -0.000005 0.003449 -0.000017 16 H -0.000994 -0.000021 0.000001 0.002998 -0.000045 17 H -0.000045 0.000001 -0.000021 -0.046024 -0.000991 18 H -0.000017 -0.000005 -0.000041 -0.051841 -0.001021 19 H 0.412465 -0.001860 -0.000031 0.000054 0.000001 20 H -0.001860 0.395684 -0.001394 0.002503 -0.000031 21 H -0.000031 -0.001394 0.395690 -0.035674 -0.001859 22 C 0.000054 0.002503 -0.035674 5.483316 0.395529 23 H 0.000001 -0.000031 -0.001859 0.395529 0.412491 Mulliken charges: 1 1 C 0.915227 2 C -0.366604 3 C -0.366624 4 C 0.915259 5 O -0.712522 6 H 0.289014 7 H 0.288996 8 O -0.590387 9 O -0.590361 10 C -0.422627 11 C -0.422619 12 C -0.250590 13 C -0.227048 14 C -0.227081 15 H 0.250825 16 H 0.222825 17 H 0.222809 18 H 0.250820 19 H 0.267363 20 H 0.268256 21 H 0.268254 22 C -0.250521 23 H 0.267335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915227 2 C -0.077590 3 C -0.077627 4 C 0.915259 5 O -0.712522 8 O -0.590387 9 O -0.590361 10 C 0.051002 11 C 0.051030 12 C 0.016773 13 C 0.041209 14 C 0.041173 22 C 0.016814 APT charges: 1 1 C 1.195125 2 C -0.115414 3 C -0.115600 4 C 1.195274 5 O -0.864699 6 H 0.073776 7 H 0.073785 8 O -0.769342 9 O -0.769281 10 C 0.079802 11 C 0.079852 12 C -0.004747 13 C -0.135059 14 C -0.135091 15 H -0.002784 16 H -0.005782 17 H -0.005788 18 H -0.002764 19 H 0.038538 20 H 0.078246 21 H 0.078232 22 C -0.004782 23 H 0.038505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.195125 2 C -0.041638 3 C -0.041815 4 C 1.195274 5 O -0.864699 8 O -0.769342 9 O -0.769281 10 C 0.071250 11 C 0.071286 12 C 0.033790 13 C -0.056813 14 C -0.056859 22 C 0.033723 Electronic spatial extent (au): = 1863.6300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3206 Y= -0.0012 Z= -2.2653 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1160 YY= -85.0858 ZZ= -71.4830 XY= 0.0001 XZ= 0.4998 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5544 YY= -4.5242 ZZ= 9.0786 XY= 0.0001 XZ= 0.4998 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1263 YYY= -0.0135 ZZZ= 0.4083 XYY= 31.8136 XXY= 0.0051 XXZ= -12.6544 XZZ= -9.4471 YZZ= -0.0009 YYZ= -2.8838 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7584 YYYY= -860.8786 ZZZZ= -368.3745 XXXY= -0.0154 XXXZ= 4.7141 YYYX= 0.0053 YYYZ= 0.0056 ZZZX= -24.6903 ZZZY= -0.0054 XXYY= -394.5653 XXZZ= -276.8477 YYZZ= -179.7760 XXYZ= 0.0078 YYXZ= -2.3094 ZZXY= 0.0056 N-N= 8.246770354375D+02 E-N=-3.066505688452D+03 KE= 6.044486913599D+02 Exact polarizability: 93.871 -0.001 108.792 -0.026 0.000 82.190 Approx polarizability: 81.086 -0.002 119.003 0.673 -0.001 88.447 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 --- -643.5817 -0.7608 -0.0004 -0.0001 0.0003 0.9273 Low frequencies --- 1.0243 64.9855 142.0287 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7054044 27.4533250 8.8861262 Diagonal vibrational hyperpolarizability: 242.4820511 0.0361684 9.3998629 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 -- -643.5817 64.9855 142.0287 Red. masses -- 7.6026 4.1874 7.2202 Frc consts -- 1.8553 0.0104 0.0858 IR Inten -- 36.5269 2.2395 0.6314 Raman Activ -- 83.7087 0.7508 2.3542 Depolar (P) -- 0.5921 0.7500 0.7500 Depolar (U) -- 0.7438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.02 -0.09 0.12 0.08 0.03 2 6 0.26 -0.11 0.25 0.02 0.06 -0.03 0.02 0.17 -0.04 3 6 0.26 0.11 0.25 -0.02 0.06 0.03 -0.02 0.17 0.04 4 6 0.02 0.01 0.00 -0.02 -0.02 0.09 -0.11 0.08 -0.03 5 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.03 0.00 6 1 -0.21 0.04 -0.15 0.07 0.11 -0.04 0.02 0.23 -0.09 7 1 -0.21 -0.04 -0.15 -0.07 0.11 0.04 -0.02 0.23 0.08 8 8 -0.02 0.00 0.00 -0.03 -0.05 0.18 -0.32 0.02 -0.15 9 8 -0.02 0.00 0.00 0.03 -0.05 -0.18 0.32 0.02 0.15 10 6 0.01 0.00 -0.01 0.00 -0.11 0.13 -0.02 -0.13 0.03 11 6 0.01 0.00 -0.01 0.00 -0.11 -0.13 0.02 -0.13 -0.03 12 6 -0.25 -0.10 -0.27 0.08 0.03 -0.12 0.12 -0.06 0.07 13 6 -0.01 -0.09 0.04 0.06 0.15 -0.05 0.07 -0.09 0.04 14 6 -0.01 0.09 0.05 -0.06 0.15 0.05 -0.07 -0.09 -0.04 15 1 -0.07 0.03 0.14 0.05 -0.04 -0.28 0.07 -0.14 -0.14 16 1 0.12 -0.01 -0.01 -0.09 -0.28 -0.19 -0.08 -0.16 -0.03 17 1 0.12 0.01 -0.01 0.09 -0.28 0.19 0.08 -0.16 0.03 18 1 -0.07 -0.03 0.14 -0.04 -0.04 0.28 -0.07 -0.14 0.14 19 1 -0.11 -0.06 -0.11 0.16 0.04 -0.19 0.26 -0.04 0.15 20 1 0.21 0.00 0.14 0.11 0.26 -0.09 0.15 -0.08 0.09 21 1 0.21 0.00 0.14 -0.11 0.26 0.09 -0.15 -0.08 -0.09 22 6 -0.25 0.10 -0.27 -0.08 0.03 0.12 -0.12 -0.06 -0.07 23 1 -0.11 0.06 -0.11 -0.16 0.04 0.19 -0.26 -0.04 -0.15 4 5 6 A A A Frequencies -- 152.4829 191.6951 200.5445 Red. masses -- 6.9912 14.8719 2.2418 Frc consts -- 0.0958 0.3220 0.0531 IR Inten -- 6.0889 1.0165 0.8958 Raman Activ -- 0.7457 0.2307 0.6881 Depolar (P) -- 0.2359 0.3739 0.7500 Depolar (U) -- 0.3818 0.5443 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.01 0.09 0.01 0.05 0.00 0.03 0.00 2 6 -0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 3 6 -0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 4 6 0.11 0.01 0.01 0.09 -0.01 0.05 0.00 0.03 0.00 5 8 0.17 0.00 0.06 0.55 0.00 0.55 0.00 0.04 0.00 6 1 -0.06 -0.01 -0.17 -0.08 0.01 -0.10 0.01 0.02 -0.01 7 1 -0.06 0.01 -0.17 -0.08 -0.01 -0.10 -0.01 0.02 0.01 8 8 0.23 0.02 0.16 -0.24 -0.07 -0.28 0.02 0.04 -0.01 9 8 0.23 -0.02 0.16 -0.24 0.07 -0.28 -0.02 0.04 0.01 10 6 -0.05 0.00 0.07 -0.01 0.00 0.03 0.13 0.02 0.13 11 6 -0.05 0.00 0.07 -0.01 0.00 0.03 -0.13 0.02 -0.13 12 6 -0.14 -0.01 -0.06 -0.03 0.00 0.00 -0.09 -0.05 -0.01 13 6 -0.25 0.00 -0.10 -0.08 0.00 -0.02 -0.01 -0.08 0.01 14 6 -0.25 0.00 -0.10 -0.08 0.00 -0.02 0.01 -0.08 -0.01 15 1 -0.10 0.00 0.17 -0.02 0.00 0.06 -0.11 0.25 -0.37 16 1 0.06 0.00 0.06 0.02 0.00 0.03 -0.39 -0.14 -0.18 17 1 0.06 0.00 0.06 0.02 0.00 0.03 0.39 -0.15 0.18 18 1 -0.10 0.00 0.17 -0.02 0.00 0.06 0.11 0.25 0.37 19 1 -0.16 -0.01 -0.09 0.00 0.01 0.00 -0.12 -0.05 0.03 20 1 -0.35 0.00 -0.17 -0.10 -0.01 -0.04 0.01 -0.10 0.03 21 1 -0.35 0.00 -0.17 -0.10 0.01 -0.04 -0.01 -0.10 -0.03 22 6 -0.14 0.01 -0.06 -0.03 0.00 0.00 0.09 -0.05 0.01 23 1 -0.16 0.01 -0.09 0.00 -0.01 0.00 0.12 -0.05 -0.03 7 8 9 A A A Frequencies -- 260.6920 262.9698 405.1943 Red. masses -- 3.6165 3.9816 3.3765 Frc consts -- 0.1448 0.1622 0.3266 IR Inten -- 1.0026 4.2615 0.7847 Raman Activ -- 1.6013 4.9914 12.0016 Depolar (P) -- 0.7499 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6463 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 2 6 -0.03 0.07 -0.05 -0.04 -0.01 0.03 -0.09 -0.01 -0.16 3 6 0.03 0.07 0.05 -0.04 0.01 0.02 -0.09 0.01 -0.16 4 6 -0.04 0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 5 8 0.00 0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 6 1 0.02 0.08 -0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 7 1 -0.03 0.08 0.02 -0.08 -0.01 -0.01 -0.11 0.00 -0.18 8 8 -0.06 0.04 0.03 -0.10 -0.02 0.06 -0.03 -0.02 0.05 9 8 0.06 0.04 -0.03 -0.10 0.02 0.07 -0.03 0.02 0.05 10 6 0.00 -0.08 -0.06 0.23 0.00 0.09 0.03 -0.01 0.11 11 6 0.00 -0.08 0.06 0.23 0.00 0.09 0.03 0.01 0.11 12 6 -0.19 -0.09 -0.16 0.09 0.00 -0.09 -0.10 -0.02 -0.05 13 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 14 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 15 1 -0.11 -0.11 0.33 0.15 0.02 0.25 -0.06 -0.01 0.30 16 1 0.26 -0.01 0.07 0.39 0.00 0.08 0.22 0.01 0.10 17 1 -0.25 -0.01 -0.07 0.40 0.00 0.08 0.22 -0.01 0.10 18 1 0.11 -0.11 -0.32 0.14 -0.01 0.26 -0.06 0.01 0.30 19 1 -0.21 -0.10 -0.24 0.11 0.00 -0.11 -0.17 -0.03 -0.09 20 1 -0.21 -0.01 -0.15 -0.18 0.00 -0.24 0.34 -0.01 0.21 21 1 0.20 -0.01 0.14 -0.18 0.00 -0.24 0.34 0.01 0.21 22 6 0.19 -0.09 0.16 0.08 0.00 -0.10 -0.10 0.02 -0.05 23 1 0.22 -0.10 0.23 0.10 0.00 -0.12 -0.17 0.03 -0.09 10 11 12 A A A Frequencies -- 438.4186 492.1525 594.3332 Red. masses -- 9.3375 6.0670 5.4987 Frc consts -- 1.0574 0.8658 1.1444 IR Inten -- 13.0796 1.9508 1.4415 Raman Activ -- 1.2375 9.6680 2.2532 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.09 0.12 0.07 0.16 -0.02 0.05 0.03 2 6 -0.18 0.03 0.08 0.22 -0.04 0.30 -0.05 -0.06 0.05 3 6 -0.18 -0.03 0.08 -0.22 -0.04 -0.30 0.05 -0.06 -0.05 4 6 -0.08 0.02 0.09 -0.12 0.07 -0.16 0.02 0.05 -0.03 5 8 -0.21 0.00 0.24 0.00 0.06 0.00 0.00 0.06 0.00 6 1 -0.27 -0.01 0.07 0.19 -0.20 0.41 -0.09 -0.16 0.11 7 1 -0.27 0.01 0.07 -0.19 -0.20 -0.41 0.09 -0.16 -0.11 8 8 0.25 0.22 -0.25 -0.03 0.04 0.14 -0.08 0.00 0.06 9 8 0.25 -0.22 -0.25 0.03 0.04 -0.14 0.08 0.00 -0.06 10 6 0.05 0.00 0.06 0.03 -0.07 -0.02 -0.16 0.20 0.10 11 6 0.05 0.00 0.06 -0.03 -0.07 0.02 0.16 0.20 -0.10 12 6 -0.04 0.00 -0.07 0.00 -0.01 0.05 0.11 -0.06 -0.12 13 6 0.06 0.00 -0.02 -0.07 -0.01 0.00 0.06 -0.18 -0.18 14 6 0.06 0.00 -0.02 0.07 -0.01 0.00 -0.06 -0.18 0.18 15 1 -0.02 0.00 0.21 -0.03 -0.07 0.01 0.18 0.13 -0.08 16 1 0.20 0.00 0.06 -0.05 -0.06 0.03 0.20 0.15 -0.13 17 1 0.20 0.00 0.06 0.05 -0.06 -0.03 -0.20 0.15 0.13 18 1 -0.02 0.00 0.21 0.03 -0.07 -0.01 -0.18 0.13 0.08 19 1 -0.12 -0.02 -0.12 0.00 -0.02 0.00 -0.08 -0.08 0.07 20 1 0.09 -0.01 0.01 -0.15 -0.06 -0.02 0.00 -0.04 -0.31 21 1 0.09 0.01 0.01 0.15 -0.06 0.02 0.00 -0.04 0.31 22 6 -0.04 0.00 -0.07 0.00 -0.01 -0.05 -0.11 -0.06 0.12 23 1 -0.12 0.02 -0.12 0.00 -0.02 0.00 0.08 -0.08 -0.07 13 14 15 A A A Frequencies -- 618.4473 636.1759 649.6056 Red. masses -- 2.7263 5.6510 4.4132 Frc consts -- 0.6144 1.3475 1.0972 IR Inten -- 0.1339 0.0795 5.3528 Raman Activ -- 3.7700 13.8070 2.0713 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 0.04 0.05 0.04 0.15 -0.09 -0.04 2 6 -0.05 -0.04 0.03 0.06 0.02 0.06 0.19 0.12 0.01 3 6 0.05 -0.04 -0.03 0.06 -0.02 0.06 -0.19 0.12 -0.01 4 6 0.02 0.03 -0.04 0.04 -0.05 0.04 -0.15 -0.09 0.04 5 8 0.00 0.04 0.00 -0.03 0.00 -0.01 0.00 -0.10 0.00 6 1 -0.05 -0.14 0.11 0.14 -0.01 0.14 0.38 0.28 -0.03 7 1 0.05 -0.14 -0.11 0.14 0.01 0.14 -0.38 0.28 0.03 8 8 -0.04 -0.01 0.04 0.00 -0.07 -0.01 0.13 0.04 -0.08 9 8 0.04 -0.01 -0.04 0.00 0.07 -0.01 -0.13 0.04 0.08 10 6 0.04 0.01 -0.02 -0.16 -0.06 0.12 -0.04 0.05 0.02 11 6 -0.04 0.01 0.02 -0.16 0.06 0.12 0.04 0.05 -0.02 12 6 -0.10 -0.03 -0.06 -0.03 0.29 -0.02 -0.01 -0.04 -0.08 13 6 0.20 0.02 0.10 0.12 0.03 -0.20 0.12 -0.06 -0.02 14 6 -0.20 0.02 -0.10 0.12 -0.03 -0.20 -0.12 -0.06 0.02 15 1 -0.13 0.02 0.21 -0.15 -0.11 0.22 -0.02 0.02 0.14 16 1 0.14 0.05 0.02 0.09 -0.02 0.08 0.19 0.07 -0.02 17 1 -0.14 0.05 -0.02 0.09 0.02 0.08 -0.19 0.07 0.02 18 1 0.13 0.02 -0.21 -0.15 0.11 0.22 0.02 0.02 -0.14 19 1 -0.03 -0.02 -0.02 -0.17 0.27 -0.05 -0.02 -0.03 0.03 20 1 0.48 0.07 0.27 0.04 -0.20 -0.09 0.25 0.02 0.02 21 1 -0.48 0.07 -0.27 0.04 0.20 -0.09 -0.25 0.02 -0.02 22 6 0.10 -0.03 0.06 -0.03 -0.29 -0.02 0.01 -0.04 0.08 23 1 0.03 -0.02 0.02 -0.17 -0.27 -0.05 0.02 -0.03 -0.03 16 17 18 A A A Frequencies -- 684.5881 799.7512 816.0197 Red. masses -- 10.3710 8.4722 3.2252 Frc consts -- 2.8637 3.1927 1.2653 IR Inten -- 2.7251 15.1002 59.4422 Raman Activ -- 11.0787 0.5321 2.4725 Depolar (P) -- 0.1367 0.7500 0.3548 Depolar (U) -- 0.2405 0.8571 0.5237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.35 -0.07 -0.17 -0.04 0.26 0.18 -0.04 0.20 2 6 0.00 -0.05 0.05 -0.13 0.36 0.14 -0.04 -0.01 -0.04 3 6 0.00 0.05 0.05 0.13 0.36 -0.14 -0.04 0.01 -0.04 4 6 -0.04 0.35 -0.07 0.17 -0.04 -0.26 0.18 0.04 0.20 5 8 0.23 0.00 -0.11 0.00 -0.03 0.00 -0.05 0.00 -0.13 6 1 0.21 0.22 -0.07 -0.04 0.31 0.24 -0.42 0.03 -0.29 7 1 0.21 -0.22 -0.07 0.03 0.31 -0.24 -0.42 -0.03 -0.29 8 8 -0.10 0.39 0.07 0.08 -0.22 -0.01 -0.05 0.01 -0.05 9 8 -0.10 -0.39 0.07 -0.08 -0.22 0.01 -0.05 -0.01 -0.05 10 6 -0.04 -0.02 0.03 0.00 0.00 0.02 -0.02 0.03 0.01 11 6 -0.04 0.02 0.03 0.00 0.00 -0.02 -0.02 -0.03 0.01 12 6 0.02 0.11 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 13 6 0.02 0.00 -0.06 -0.01 -0.03 -0.02 -0.04 -0.01 -0.01 14 6 0.02 0.00 -0.06 0.01 -0.03 0.02 -0.04 0.01 -0.01 15 1 -0.01 -0.02 0.00 -0.03 0.00 0.03 -0.03 -0.03 0.04 16 1 -0.01 -0.02 0.01 0.05 -0.02 -0.02 0.02 -0.01 0.02 17 1 -0.01 0.02 0.01 -0.05 -0.02 0.02 0.02 0.01 0.02 18 1 -0.01 0.02 0.00 0.03 0.00 -0.03 -0.03 0.03 0.04 19 1 0.11 0.14 0.11 0.07 0.02 0.09 0.22 0.05 0.12 20 1 0.05 -0.07 0.01 -0.03 -0.03 -0.04 0.22 0.04 0.14 21 1 0.05 0.07 0.01 0.03 -0.03 0.04 0.22 -0.04 0.14 22 6 0.02 -0.11 0.01 0.02 0.00 0.02 0.01 0.00 0.00 23 1 0.11 -0.14 0.11 -0.07 0.02 -0.09 0.22 -0.05 0.12 19 20 21 A A A Frequencies -- 832.0288 844.5674 862.1322 Red. masses -- 1.4314 7.7662 3.5176 Frc consts -- 0.5838 3.2638 1.5404 IR Inten -- 20.7238 0.2423 2.7153 Raman Activ -- 8.0240 13.4915 19.8561 Depolar (P) -- 0.2254 0.7500 0.0035 Depolar (U) -- 0.3679 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.06 0.34 -0.04 0.32 0.00 0.00 0.00 2 6 -0.02 0.03 0.01 -0.15 -0.02 -0.19 0.00 -0.02 -0.01 3 6 -0.02 -0.03 0.01 0.15 -0.02 0.19 0.00 0.02 -0.01 4 6 0.06 0.02 0.06 -0.34 -0.04 -0.32 0.00 0.00 0.00 5 8 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.16 0.01 0.12 -0.33 -0.05 -0.27 -0.23 0.03 -0.18 7 1 0.16 -0.01 0.12 0.33 -0.05 0.27 -0.23 -0.03 -0.18 8 8 -0.03 0.01 -0.01 0.08 0.04 0.09 0.00 0.00 0.00 9 8 -0.03 -0.01 -0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 10 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.15 -0.20 -0.10 11 6 0.00 0.02 -0.01 0.03 0.00 0.00 0.15 0.20 -0.10 12 6 -0.01 -0.05 -0.01 0.01 0.01 0.01 -0.08 0.16 0.06 13 6 0.05 0.02 0.03 0.00 0.02 0.02 -0.04 0.00 0.07 14 6 0.05 -0.02 0.03 0.00 0.02 -0.02 -0.04 0.00 0.07 15 1 0.00 0.00 0.01 0.07 -0.01 -0.08 0.18 0.21 -0.16 16 1 0.00 0.04 0.00 -0.04 -0.02 -0.01 0.02 0.16 -0.11 17 1 0.00 -0.04 0.00 0.04 -0.02 0.01 0.02 -0.16 -0.11 18 1 0.00 0.00 0.01 -0.07 -0.01 0.08 0.18 -0.21 -0.16 19 1 -0.41 -0.13 -0.29 0.00 0.01 0.01 -0.31 0.14 0.13 20 1 -0.35 -0.02 -0.22 -0.04 0.00 0.00 -0.08 -0.09 0.11 21 1 -0.35 0.02 -0.22 0.04 0.00 0.00 -0.08 0.09 0.11 22 6 -0.01 0.05 -0.01 -0.01 0.01 -0.01 -0.08 -0.16 0.06 23 1 -0.41 0.13 -0.29 0.00 0.01 0.00 -0.31 -0.14 0.13 22 23 24 A A A Frequencies -- 886.8846 932.1121 952.8864 Red. masses -- 1.2232 7.9004 1.7321 Frc consts -- 0.5669 4.0442 0.9266 IR Inten -- 24.1033 1.4357 7.0743 Raman Activ -- 5.7833 5.1562 3.1733 Depolar (P) -- 0.6536 0.6497 0.7500 Depolar (U) -- 0.7905 0.7877 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 0.30 -0.02 -0.28 0.01 0.02 0.01 3 6 0.00 0.01 0.00 0.29 0.02 -0.28 -0.01 0.02 -0.01 4 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 5 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 6 1 -0.21 0.03 -0.15 0.38 -0.18 -0.13 0.03 0.02 0.02 7 1 -0.21 -0.03 -0.15 0.38 0.18 -0.13 -0.02 0.02 -0.02 8 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 10 6 0.02 0.02 0.08 -0.01 0.00 0.01 -0.13 0.00 0.03 11 6 0.02 -0.03 0.08 -0.01 0.00 0.01 0.13 0.00 -0.03 12 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 13 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 14 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 15 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.21 -0.04 -0.18 16 1 -0.35 -0.33 -0.02 -0.09 -0.07 -0.01 -0.02 -0.08 -0.06 17 1 -0.35 0.33 -0.02 -0.09 0.07 -0.01 0.02 -0.08 0.06 18 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.21 -0.04 0.18 19 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.11 -0.29 20 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 0.05 21 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 -0.05 22 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.02 23 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.11 0.29 25 26 27 A A A Frequencies -- 960.9795 961.9973 1014.0007 Red. masses -- 2.3719 1.2659 7.5585 Frc consts -- 1.2906 0.6902 4.5789 IR Inten -- 0.6145 69.4759 95.6145 Raman Activ -- 3.0527 10.5321 0.2219 Depolar (P) -- 0.7499 0.4152 0.7500 Depolar (U) -- 0.8571 0.5868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 2 6 0.02 0.01 0.00 -0.04 0.02 0.00 0.15 -0.05 -0.12 3 6 -0.02 0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 0.12 4 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 5 8 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.54 0.00 6 1 -0.04 0.06 -0.07 0.37 -0.08 0.32 0.26 0.27 -0.34 7 1 0.05 0.06 0.08 0.37 0.08 0.32 -0.26 0.27 0.34 8 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.03 9 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.03 10 6 0.08 0.05 -0.09 0.05 0.00 0.01 0.00 -0.01 0.01 11 6 -0.08 0.05 0.09 0.05 0.00 0.01 0.00 -0.01 -0.01 12 6 0.10 -0.16 -0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 13 6 0.04 0.07 0.01 -0.04 0.01 -0.03 0.02 -0.01 -0.01 14 6 -0.04 0.07 -0.01 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 15 1 -0.07 0.18 0.00 0.03 0.20 -0.12 -0.01 -0.04 0.04 16 1 -0.27 0.20 0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.02 17 1 0.27 0.21 -0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 18 1 0.07 0.17 0.00 0.03 -0.21 -0.12 0.01 -0.04 -0.04 19 1 -0.09 -0.22 -0.31 -0.04 0.00 -0.02 -0.05 0.03 0.03 20 1 -0.12 0.20 -0.20 0.32 0.06 0.19 0.02 -0.02 -0.01 21 1 0.12 0.20 0.21 0.32 -0.06 0.19 -0.02 -0.02 0.01 22 6 -0.10 -0.16 0.00 -0.05 0.00 -0.01 0.01 0.03 0.00 23 1 0.09 -0.22 0.31 -0.04 0.00 -0.02 0.05 0.03 -0.03 28 29 30 A A A Frequencies -- 1072.5371 1073.5200 1105.5233 Red. masses -- 2.8687 1.5570 2.1433 Frc consts -- 1.9443 1.0572 1.5434 IR Inten -- 9.6781 16.0467 30.9748 Raman Activ -- 8.8596 8.9934 0.0223 Depolar (P) -- 0.2973 0.7495 0.7499 Depolar (U) -- 0.4584 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.03 0.04 0.04 -0.03 -0.04 2 6 0.01 0.01 0.01 0.07 -0.01 0.01 -0.07 0.02 0.00 3 6 0.01 -0.01 0.01 -0.07 -0.01 -0.01 0.07 0.02 0.00 4 6 0.00 0.00 -0.01 0.05 0.03 -0.04 -0.04 -0.03 0.04 5 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.03 0.00 6 1 -0.03 0.09 -0.08 -0.38 0.14 -0.39 0.22 -0.14 0.30 7 1 0.00 -0.08 -0.06 0.38 0.15 0.39 -0.22 -0.14 -0.30 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.04 0.17 -0.05 0.05 -0.03 0.02 0.06 -0.04 -0.07 11 6 0.04 -0.18 -0.05 -0.05 -0.02 -0.02 -0.06 -0.04 0.07 12 6 -0.01 0.14 -0.02 0.01 0.06 0.02 0.01 0.11 0.00 13 6 -0.05 0.12 0.10 0.05 -0.03 -0.03 0.13 -0.05 -0.04 14 6 -0.05 -0.13 0.11 -0.05 -0.03 0.03 -0.13 -0.05 0.04 15 1 0.05 -0.25 -0.02 -0.10 -0.05 0.12 -0.01 -0.06 -0.03 16 1 0.20 -0.24 -0.08 0.15 -0.02 -0.03 -0.10 -0.06 0.07 17 1 0.18 0.24 -0.08 -0.15 -0.03 0.03 0.10 -0.06 -0.07 18 1 0.06 0.24 -0.03 0.10 -0.06 -0.12 0.01 -0.06 0.03 19 1 -0.05 0.11 -0.44 -0.27 0.01 -0.08 -0.21 0.07 -0.07 20 1 -0.04 0.13 0.12 -0.07 -0.03 -0.12 -0.32 -0.11 -0.32 21 1 -0.04 -0.13 0.13 0.07 -0.03 0.12 0.32 -0.11 0.32 22 6 -0.01 -0.14 -0.02 -0.01 0.06 -0.02 -0.01 0.11 0.00 23 1 -0.03 -0.11 -0.43 0.28 0.01 0.10 0.21 0.07 0.07 31 32 33 A A A Frequencies -- 1119.9292 1148.3862 1164.4236 Red. masses -- 1.3557 1.5189 1.4038 Frc consts -- 1.0019 1.1802 1.1215 IR Inten -- 5.4764 0.3565 18.3399 Raman Activ -- 1.4161 0.9231 18.1417 Depolar (P) -- 0.1765 0.7500 0.3008 Depolar (U) -- 0.3000 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 2 6 -0.02 -0.04 -0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 3 6 -0.02 0.04 -0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 4 6 0.00 0.00 0.02 0.02 0.02 -0.02 0.05 0.02 -0.03 5 8 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 6 1 0.04 -0.27 0.21 0.17 0.01 0.04 0.25 0.54 -0.22 7 1 0.04 0.27 0.21 -0.17 0.01 -0.04 0.25 -0.54 -0.22 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 10 6 0.02 0.05 -0.02 0.02 0.02 0.10 0.02 0.03 -0.02 11 6 0.02 -0.05 -0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 12 6 -0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 13 6 0.05 -0.01 0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 14 6 0.05 0.01 0.03 -0.03 0.03 -0.08 0.02 0.02 -0.01 15 1 -0.02 0.03 0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 16 1 0.08 -0.12 -0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 17 1 0.08 0.12 -0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 18 1 -0.02 -0.03 0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.01 19 1 0.30 0.11 0.29 0.24 0.01 0.13 0.09 0.03 0.20 20 1 -0.33 -0.14 -0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 21 1 -0.33 0.14 -0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 22 6 -0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 23 1 0.30 -0.11 0.29 -0.24 0.01 -0.12 0.09 -0.03 0.20 34 35 36 A A A Frequencies -- 1167.2043 1181.8219 1185.9965 Red. masses -- 2.4000 1.8477 1.6201 Frc consts -- 1.9264 1.5205 1.3426 IR Inten -- 64.6669 1.5878 1.9273 Raman Activ -- 0.9650 9.7987 1.3206 Depolar (P) -- 0.7499 0.3940 0.7500 Depolar (U) -- 0.8571 0.5653 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 2 6 0.05 -0.05 -0.12 -0.01 0.01 0.00 -0.04 0.01 -0.02 3 6 -0.05 -0.05 0.12 -0.01 -0.01 0.00 0.04 0.01 0.02 4 6 0.10 0.09 -0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 5 8 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 6 1 0.60 0.14 0.02 0.09 0.10 -0.01 0.20 -0.07 0.18 7 1 -0.60 0.14 -0.02 0.09 -0.10 -0.01 -0.20 -0.08 -0.19 8 8 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 -0.05 -0.03 -0.11 0.03 0.07 0.00 0.08 11 6 0.02 -0.01 0.05 -0.03 0.11 0.03 -0.07 0.00 -0.08 12 6 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.09 0.01 0.05 13 6 0.00 -0.02 -0.03 0.00 0.11 0.07 -0.06 -0.01 -0.02 14 6 0.00 -0.02 0.03 0.00 -0.11 0.07 0.06 -0.01 0.02 15 1 0.07 0.01 -0.08 -0.09 0.25 0.04 -0.16 -0.09 0.21 16 1 -0.14 -0.04 0.04 -0.07 0.08 0.02 0.23 0.11 -0.04 17 1 0.14 -0.03 -0.04 -0.07 -0.08 0.02 -0.23 0.11 0.04 18 1 -0.07 0.01 0.08 -0.09 -0.25 0.04 0.16 -0.09 -0.21 19 1 -0.06 0.02 -0.05 0.43 0.07 -0.11 -0.32 -0.08 -0.24 20 1 0.11 -0.01 0.04 -0.08 0.37 -0.15 0.23 0.03 0.16 21 1 -0.11 -0.01 -0.04 -0.08 -0.37 -0.15 -0.23 0.03 -0.16 22 6 0.01 0.03 0.01 0.01 -0.01 -0.08 -0.09 0.01 -0.05 23 1 0.06 0.02 0.05 0.42 -0.07 -0.11 0.32 -0.08 0.24 37 38 39 A A A Frequencies -- 1301.8158 1310.5063 1324.9010 Red. masses -- 1.2276 2.4323 1.4236 Frc consts -- 1.2257 2.4612 1.4724 IR Inten -- 1.7914 235.1914 84.1806 Raman Activ -- 12.0438 49.6363 2.6745 Depolar (P) -- 0.7500 0.2579 0.2463 Depolar (U) -- 0.8571 0.4100 0.3953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 -0.08 -0.12 -0.08 0.04 0.08 2 6 -0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 3 6 0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 4 6 0.00 0.00 0.00 0.14 0.08 -0.12 -0.08 -0.04 0.08 5 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 6 1 0.05 -0.01 0.03 -0.02 -0.18 0.16 0.14 0.14 -0.06 7 1 -0.05 -0.01 -0.03 -0.02 0.18 0.16 0.14 -0.14 -0.06 8 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 9 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 10 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 11 6 0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 12 6 -0.03 -0.04 0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 13 6 0.01 0.04 -0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 14 6 -0.01 0.04 0.03 -0.02 0.04 0.02 0.00 0.02 0.01 15 1 0.03 -0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 16 1 0.02 -0.03 -0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 17 1 -0.02 -0.04 0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 18 1 -0.03 -0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 19 1 -0.29 -0.06 0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 20 1 0.07 0.35 -0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 21 1 -0.07 0.35 0.21 -0.06 0.37 0.22 -0.09 0.38 0.20 22 6 0.03 -0.04 -0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 23 1 0.29 -0.05 -0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 40 41 42 A A A Frequencies -- 1381.9538 1411.6053 1430.0379 Red. masses -- 1.1093 1.7968 1.0827 Frc consts -- 1.2482 2.1095 1.3045 IR Inten -- 4.0216 17.9469 1.2362 Raman Activ -- 10.0140 39.6970 5.5595 Depolar (P) -- 0.6897 0.2821 0.7499 Depolar (U) -- 0.8164 0.4400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 0.01 0.02 0.03 0.02 0.00 -0.01 0.01 3 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 4 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 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 -0.09 -0.04 -0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 7 1 -0.09 0.04 -0.01 -0.18 0.10 0.02 0.00 0.06 0.04 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 -0.02 0.00 -0.04 0.06 0.09 -0.02 0.03 0.00 0.04 11 6 -0.02 0.00 -0.04 0.05 -0.09 -0.02 -0.03 0.00 -0.04 12 6 0.03 -0.01 0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 13 6 -0.01 -0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 14 6 -0.01 0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 15 1 -0.30 0.43 0.23 -0.12 0.25 0.09 0.18 -0.45 -0.13 16 1 0.18 -0.22 -0.13 -0.26 0.45 0.19 -0.13 0.45 0.13 17 1 0.18 0.22 -0.13 -0.26 -0.44 0.19 0.14 0.45 -0.13 18 1 -0.30 -0.43 0.23 -0.13 -0.26 0.09 -0.18 -0.45 0.12 19 1 0.01 -0.03 -0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 20 1 -0.02 -0.16 0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 21 1 -0.02 0.16 0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 22 6 0.03 0.01 0.03 -0.08 0.00 0.07 0.02 0.00 0.02 23 1 0.01 0.03 -0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 43 44 45 A A A Frequencies -- 1456.9802 1517.2793 1533.1869 Red. masses -- 1.6117 1.3734 1.4124 Frc consts -- 2.0158 1.8629 1.9561 IR Inten -- 0.0003 5.6817 2.7772 Raman Activ -- 0.5615 0.2048 0.5701 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 -0.01 0.00 0.01 4 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 -0.02 -0.02 0.00 7 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 0.02 -0.02 0.00 8 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.01 0.07 0.09 -0.05 0.04 0.01 -0.03 11 6 -0.01 0.01 0.01 -0.07 0.09 0.05 -0.04 0.01 0.03 12 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 -0.02 -0.08 13 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.06 -0.01 14 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.06 0.01 15 1 -0.02 0.03 0.01 0.20 -0.40 -0.14 0.03 -0.06 -0.05 16 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 0.03 -0.07 0.00 17 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 -0.03 -0.07 0.00 18 1 0.02 0.03 -0.01 -0.20 -0.41 0.14 -0.03 -0.06 0.05 19 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 -0.25 -0.03 0.39 20 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 -0.09 -0.42 0.26 21 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 0.09 -0.42 -0.26 22 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 0.08 23 1 0.02 0.00 0.00 -0.09 -0.02 0.11 0.25 -0.03 -0.39 46 47 48 A A A Frequencies -- 1549.1698 1606.6207 1653.2270 Red. masses -- 2.4009 1.7331 1.1183 Frc consts -- 3.3949 2.6358 1.8009 IR Inten -- 40.8186 5.1494 7.5781 Raman Activ -- 84.5428 2.3572 19.2121 Depolar (P) -- 0.3087 0.7365 0.7500 Depolar (U) -- 0.4717 0.8483 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 3 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 -0.01 0.00 0.00 7 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 0.01 0.00 0.00 8 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 -0.03 0.04 0.03 11 6 0.00 0.07 0.01 0.01 0.03 -0.01 0.04 0.04 -0.03 12 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 0.02 13 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 0.01 0.02 -0.03 14 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 -0.01 0.02 0.03 15 1 0.17 -0.31 -0.07 0.07 -0.11 -0.02 -0.10 -0.24 0.42 16 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 -0.44 -0.21 -0.08 17 1 0.08 0.24 -0.11 0.09 0.15 -0.09 0.44 -0.21 0.08 18 1 0.17 0.31 -0.07 0.07 0.11 -0.02 0.10 -0.24 -0.42 19 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 0.02 -0.01 -0.03 20 1 -0.02 -0.18 0.12 0.10 0.25 -0.24 -0.01 -0.09 0.03 21 1 -0.02 0.18 0.12 0.10 -0.25 -0.24 0.01 -0.10 -0.03 22 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 -0.02 23 1 0.21 0.04 -0.07 0.28 0.00 -0.44 -0.02 -0.01 0.03 49 50 51 A A A Frequencies -- 1661.4088 1685.2082 1721.6668 Red. masses -- 2.7362 1.2837 2.9330 Frc consts -- 4.4499 2.1479 5.1222 IR Inten -- 12.8203 4.9451 12.9228 Raman Activ -- 16.8133 18.4936 7.8283 Depolar (P) -- 0.5644 0.6609 0.7500 Depolar (U) -- 0.7215 0.7958 0.8571 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 0.00 0.00 0.00 2 6 -0.01 -0.17 0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 3 6 -0.01 0.17 0.01 0.00 0.05 0.01 0.01 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 0.07 -0.15 0.01 0.01 -0.05 0.03 0.00 0.02 7 1 0.12 -0.07 -0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 8 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.05 -0.02 -0.04 0.01 0.03 0.00 0.01 0.01 11 6 0.03 0.05 -0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 12 6 -0.02 -0.07 0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 13 6 0.02 0.18 -0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 14 6 0.02 -0.18 -0.07 0.01 -0.07 -0.03 -0.08 0.11 0.17 15 1 -0.03 -0.25 0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 16 1 -0.26 -0.24 -0.10 0.47 0.15 0.05 0.27 0.00 -0.03 17 1 -0.26 0.24 -0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 18 1 -0.03 0.25 0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 19 1 0.00 -0.07 0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 20 1 -0.05 -0.23 0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 21 1 -0.05 0.23 0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 22 6 -0.02 0.07 0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 23 1 0.00 0.07 0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 52 53 54 A A A Frequencies -- 1980.1579 2064.6916 3203.9419 Red. masses -- 12.7502 12.3290 1.0681 Frc consts -- 29.4554 30.9664 6.4599 IR Inten -- 655.9858 253.3036 14.9394 Raman Activ -- 21.6774 81.6279 53.2435 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.51 -0.15 0.20 0.54 -0.12 0.00 0.00 0.00 2 6 -0.02 -0.06 0.02 -0.04 -0.05 0.02 0.00 0.00 0.00 3 6 0.02 -0.06 -0.02 -0.04 0.05 0.02 0.00 0.00 0.00 4 6 -0.24 0.51 0.15 0.20 -0.54 -0.12 0.00 0.00 0.00 5 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 6 1 0.06 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 7 1 -0.06 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 8 8 0.14 -0.34 -0.08 -0.12 0.31 0.07 0.00 0.00 0.00 9 8 -0.14 -0.34 0.08 -0.12 -0.31 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 12 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.01 -0.02 0.00 0.58 0.20 0.28 16 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.06 -0.19 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.06 0.19 18 1 0.01 0.01 -0.01 0.01 0.02 0.00 -0.58 0.20 -0.28 19 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 20 1 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 55 56 57 A A A Frequencies -- 3223.0692 3245.6958 3268.0712 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5139 6.7913 6.9137 IR Inten -- 28.1788 8.5029 26.9957 Raman Activ -- 207.1871 32.5655 78.9677 Depolar (P) -- 0.1380 0.7500 0.7168 Depolar (U) -- 0.2426 0.8571 0.8350 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 -0.01 0.01 0.01 0.01 -0.01 -0.01 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 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 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 11 6 -0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 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 1 0.55 0.19 0.27 0.16 0.06 0.06 0.23 0.09 0.10 16 1 -0.03 0.09 -0.26 0.03 -0.24 0.63 0.03 -0.23 0.61 17 1 -0.03 -0.09 -0.26 -0.03 -0.24 -0.64 0.03 0.23 0.61 18 1 0.56 -0.19 0.27 -0.16 0.06 -0.06 0.23 -0.09 0.10 19 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 58 59 60 A A A Frequencies -- 3351.6699 3355.9061 3370.0000 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1927 7.2222 7.3135 IR Inten -- 0.6021 0.6190 5.4128 Raman Activ -- 18.0570 98.1291 28.4897 Depolar (P) -- 0.7500 0.5645 0.7500 Depolar (U) -- 0.8571 0.7216 0.8571 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 -0.01 0.01 0.01 7 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 0.04 -0.01 13 6 0.02 -0.02 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.04 14 6 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.02 0.02 -0.04 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.01 17 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.08 -0.54 0.04 -0.10 0.64 -0.05 0.07 -0.43 0.04 20 1 -0.22 0.21 0.31 0.14 -0.14 -0.19 0.28 -0.27 -0.40 21 1 0.22 0.22 -0.31 0.14 0.14 -0.19 -0.28 -0.27 0.40 22 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 0.04 0.01 23 1 -0.08 -0.55 -0.04 -0.10 -0.64 -0.05 -0.06 -0.43 -0.04 61 62 63 A A A Frequencies -- 3384.8604 3454.8297 3473.2000 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4111 7.6700 7.8209 IR Inten -- 3.2204 0.5702 2.0920 Raman Activ -- 150.1963 43.0055 76.3452 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 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 0.03 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.03 -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 0.00 0.00 0.00 -0.28 0.42 0.49 -0.28 0.42 0.49 7 1 0.00 0.00 0.00 0.28 0.42 -0.49 -0.27 -0.42 0.49 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 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 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 17 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.27 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 20 1 0.33 -0.32 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.33 0.32 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 0.27 0.02 0.00 0.02 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 1459.418362016.578502683.63192 X 0.99983 0.00001 -0.01855 Y -0.00001 1.00000 0.00001 Z 0.01855 -0.00001 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23662 0.89495 0.67250 1 imaginary frequencies ignored. Zero-point vibrational energy 513190.0 (Joules/Mol) 122.65537 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.50 204.35 219.39 275.81 288.54 (Kelvin) 375.08 378.35 582.98 630.79 708.10 855.11 889.81 915.31 934.64 984.97 1150.66 1174.07 1197.10 1215.14 1240.41 1276.03 1341.10 1370.99 1382.63 1384.10 1458.92 1543.14 1544.55 1590.60 1611.33 1652.27 1675.34 1679.34 1700.38 1706.38 1873.02 1885.52 1906.23 1988.32 2030.98 2057.50 2096.27 2183.02 2205.91 2228.91 2311.57 2378.62 2390.39 2424.64 2477.09 2849.00 2970.63 4609.75 4637.27 4669.83 4702.02 4822.30 4828.39 4848.67 4870.05 4970.72 4997.15 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205834 Thermal correction to Gibbs Free Energy= 0.160235 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.570 36.965 95.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.004 24.086 Vibration 1 0.597 1.971 4.300 Vibration 2 0.615 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198204D-73 -73.702887 -169.707168 Total V=0 0.159961D+17 16.204014 37.311120 Vib (Bot) 0.210956D-87 -87.675808 -201.881008 Vib (Bot) 1 0.317576D+01 0.501847 1.155546 Vib (Bot) 2 0.143086D+01 0.155598 0.358278 Vib (Bot) 3 0.132882D+01 0.123467 0.284293 Vib (Bot) 4 0.104341D+01 0.018455 0.042494 Vib (Bot) 5 0.994063D+00 -0.002586 -0.005955 Vib (Bot) 6 0.744808D+00 -0.127955 -0.294628 Vib (Bot) 7 0.737525D+00 -0.132223 -0.304456 Vib (Bot) 8 0.438200D+00 -0.358328 -0.825080 Vib (Bot) 9 0.394802D+00 -0.403621 -0.929371 Vib (Bot) 10 0.336266D+00 -0.473317 -1.089852 Vib (Bot) 11 0.252702D+00 -0.597391 -1.375543 Vib (Bot) 12 0.236852D+00 -0.625524 -1.440321 Vib (V=0) 0.170252D+03 2.231092 5.137280 Vib (V=0) 1 0.371488D+01 0.569944 1.312345 Vib (V=0) 2 0.201571D+01 0.304428 0.700971 Vib (V=0) 3 0.191978D+01 0.283251 0.652209 Vib (V=0) 4 0.165702D+01 0.219329 0.505023 Vib (V=0) 5 0.161273D+01 0.207561 0.477926 Vib (V=0) 6 0.139707D+01 0.145219 0.334379 Vib (V=0) 7 0.139103D+01 0.143338 0.330048 Vib (V=0) 8 0.116485D+01 0.066268 0.152588 Vib (V=0) 9 0.113708D+01 0.055790 0.128462 Vib (V=0) 10 0.110256D+01 0.042401 0.097632 Vib (V=0) 11 0.106023D+01 0.025400 0.058487 Vib (V=0) 12 0.105326D+01 0.022536 0.051892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100602D+07 6.002605 13.821510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001844 -0.000008012 -0.000002482 2 6 -0.000007112 0.000001632 -0.000014008 3 6 0.000002870 -0.000001980 -0.000001848 4 6 -0.000004394 0.000008465 0.000002167 5 8 0.000008737 0.000002311 0.000009565 6 1 0.000005310 -0.000001956 0.000003749 7 1 0.000001779 -0.000000961 -0.000002703 8 8 -0.000000489 -0.000005558 -0.000004693 9 8 0.000000281 0.000004343 -0.000002784 10 6 0.000007671 0.000002853 -0.000000144 11 6 -0.000001619 -0.000000067 0.000005758 12 6 0.000007544 -0.000004737 0.000008434 13 6 -0.000008959 0.000006546 -0.000002854 14 6 -0.000000804 -0.000002479 0.000000248 15 1 -0.000003366 0.000002939 0.000004286 16 1 -0.000000236 0.000000637 -0.000001236 17 1 0.000001265 -0.000002242 -0.000003564 18 1 -0.000001776 0.000001688 -0.000000875 19 1 -0.000000944 -0.000001930 0.000000034 20 1 -0.000000988 0.000000453 -0.000002069 21 1 -0.000002642 0.000001329 -0.000001944 22 6 -0.000002570 -0.000005099 0.000006931 23 1 -0.000001402 0.000001822 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014008 RMS 0.000004359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009932 RMS 0.000002261 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 --- -0.04463 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01632 0.01664 0.01886 0.02216 0.02234 Eigenvalues --- 0.02454 0.02958 0.03227 0.03448 0.03620 Eigenvalues --- 0.04164 0.04583 0.04721 0.05129 0.05257 Eigenvalues --- 0.05528 0.05558 0.05757 0.06083 0.07550 Eigenvalues --- 0.07941 0.08308 0.08831 0.09371 0.09998 Eigenvalues --- 0.10968 0.12727 0.13405 0.14086 0.14244 Eigenvalues --- 0.16532 0.16920 0.21274 0.21465 0.24798 Eigenvalues --- 0.26531 0.27401 0.28109 0.29876 0.31415 Eigenvalues --- 0.35918 0.36259 0.36334 0.36852 0.37321 Eigenvalues --- 0.37695 0.38022 0.39791 0.39813 0.40096 Eigenvalues --- 0.40137 0.42118 0.42284 0.47676 0.48388 Eigenvalues --- 0.51517 1.01398 1.02676 Eigenvectors required to have negative eigenvalues: R6 R9 D12 D10 D73 1 0.56115 0.56109 0.14150 -0.14141 0.13364 D82 R21 R4 D54 D63 1 -0.13363 0.12683 -0.12629 0.12575 -0.12572 Angle between quadratic step and forces= 77.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038041 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79828 -0.00001 0.00000 -0.00003 -0.00003 2.79825 R2 2.63452 -0.00001 0.00000 -0.00002 -0.00002 2.63450 R3 2.25204 0.00000 0.00000 0.00001 0.00001 2.25205 R4 2.58927 0.00000 0.00000 -0.00001 -0.00001 2.58926 R5 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R6 4.21587 -0.00001 0.00000 0.00008 0.00008 4.21595 R7 2.79824 0.00000 0.00000 0.00001 0.00001 2.79825 R8 2.01272 0.00000 0.00000 0.00000 0.00000 2.01271 R9 4.21598 -0.00001 0.00000 -0.00003 -0.00003 4.21595 R10 2.63452 0.00000 0.00000 -0.00002 -0.00002 2.63450 R11 2.25205 0.00001 0.00000 0.00000 0.00000 2.25205 R12 2.94831 0.00000 0.00000 0.00000 0.00000 2.94830 R13 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R14 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R15 2.86805 0.00000 0.00000 -0.00001 -0.00001 2.86804 R16 2.86802 0.00000 0.00000 0.00001 0.00001 2.86804 R17 2.05033 -0.00001 0.00000 -0.00001 -0.00001 2.05031 R18 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R19 2.59033 0.00001 0.00000 0.00002 0.00002 2.59034 R20 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R21 2.63842 0.00000 0.00000 0.00000 0.00000 2.63842 R22 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R23 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R24 2.59036 0.00000 0.00000 -0.00001 -0.00001 2.59034 R25 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 A1 1.85214 0.00000 0.00000 -0.00001 -0.00001 1.85212 A2 2.29251 0.00000 0.00000 0.00001 0.00001 2.29252 A3 2.13849 0.00000 0.00000 0.00000 0.00000 2.13850 A4 1.88795 0.00000 0.00000 0.00002 0.00002 1.88798 A5 2.10300 0.00000 0.00000 0.00007 0.00007 2.10306 A6 1.64785 0.00000 0.00000 -0.00023 -0.00023 1.64762 A7 2.21558 0.00000 0.00000 -0.00004 -0.00004 2.21554 A8 1.87817 0.00000 0.00000 0.00005 0.00005 1.87822 A9 1.55875 0.00000 0.00000 0.00005 0.00005 1.55880 A10 1.88799 0.00000 0.00000 -0.00002 -0.00002 1.88798 A11 2.21551 0.00000 0.00000 0.00003 0.00003 2.21554 A12 1.87827 0.00000 0.00000 -0.00005 -0.00005 1.87822 A13 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A14 1.64742 0.00000 0.00000 0.00020 0.00020 1.64762 A15 1.55895 0.00000 0.00000 -0.00015 -0.00015 1.55880 A16 1.85213 0.00000 0.00000 -0.00001 -0.00001 1.85212 A17 2.29251 0.00000 0.00000 0.00001 0.00001 2.29252 A18 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A19 1.93222 0.00001 0.00000 0.00002 0.00002 1.93225 A20 1.93867 0.00000 0.00000 -0.00002 -0.00002 1.93864 A21 1.89844 0.00000 0.00000 0.00003 0.00003 1.89847 A22 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A23 1.86322 0.00000 0.00000 0.00002 0.00002 1.86323 A24 1.93120 0.00000 0.00000 0.00002 0.00002 1.93122 A25 1.86473 0.00000 0.00000 -0.00004 -0.00004 1.86469 A26 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A27 1.89849 0.00000 0.00000 -0.00002 -0.00002 1.89847 A28 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A29 1.86466 0.00000 0.00000 0.00004 0.00004 1.86469 A30 1.93124 0.00000 0.00000 -0.00002 -0.00002 1.93122 A31 1.86326 0.00000 0.00000 -0.00002 -0.00002 1.86323 A32 1.63886 0.00000 0.00000 -0.00006 -0.00006 1.63880 A33 1.70920 0.00000 0.00000 -0.00009 -0.00009 1.70911 A34 1.71716 0.00000 0.00000 0.00002 0.00002 1.71718 A35 2.09670 0.00000 0.00000 0.00009 0.00009 2.09679 A36 2.03521 0.00000 0.00000 -0.00002 -0.00002 2.03519 A37 2.07997 0.00000 0.00000 -0.00002 -0.00002 2.07995 A38 2.07487 0.00000 0.00000 0.00002 0.00002 2.07489 A39 2.09492 0.00000 0.00000 -0.00002 -0.00002 2.09490 A40 2.08570 0.00000 0.00000 -0.00001 0.00000 2.08570 A41 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 A43 2.09488 0.00000 0.00000 0.00002 0.00002 2.09490 A44 1.63872 0.00000 0.00000 0.00008 0.00008 1.63880 A45 1.70911 0.00000 0.00000 0.00000 0.00000 1.70911 A46 1.71723 0.00000 0.00000 -0.00005 -0.00005 1.71718 A47 2.09684 0.00000 0.00000 -0.00005 -0.00005 2.09679 A48 2.03515 0.00000 0.00000 0.00004 0.00004 2.03519 A49 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 D1 -0.08748 0.00000 0.00000 -0.00001 -0.00001 -0.08749 D2 -2.84567 0.00000 0.00000 -0.00011 -0.00011 -2.84578 D3 1.83526 0.00000 0.00000 -0.00004 -0.00004 1.83523 D4 3.06478 0.00000 0.00000 0.00003 0.00003 3.06480 D5 0.30658 0.00000 0.00000 -0.00007 -0.00007 0.30651 D6 -1.29567 0.00000 0.00000 0.00000 0.00000 -1.29567 D7 0.14661 0.00000 0.00000 -0.00005 -0.00005 0.14655 D8 -3.00447 0.00000 0.00000 -0.00009 -0.00009 -3.00456 D9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D10 -2.72663 0.00000 0.00000 0.00003 0.00003 -2.72660 D11 1.76064 0.00000 0.00000 0.00027 0.00027 1.76091 D12 2.72640 0.00000 0.00000 0.00020 0.00020 2.72660 D13 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D14 -1.79608 0.00000 0.00000 0.00041 0.00041 -1.79567 D15 -1.76121 0.00000 0.00000 0.00030 0.00030 -1.76091 D16 1.79541 0.00000 0.00000 0.00026 0.00026 1.79567 D17 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D18 -3.06426 0.00000 0.00000 -0.00032 -0.00032 -3.06459 D19 -0.94942 0.00000 0.00000 -0.00036 -0.00036 -0.94978 D20 1.16588 0.00000 0.00000 -0.00037 -0.00037 1.16551 D21 -1.13303 0.00000 0.00000 -0.00037 -0.00037 -1.13340 D22 0.98181 0.00000 0.00000 -0.00041 -0.00041 0.98140 D23 3.09711 0.00000 0.00000 -0.00042 -0.00042 3.09669 D24 1.11521 0.00000 0.00000 -0.00039 -0.00039 1.11482 D25 -3.05313 0.00000 0.00000 -0.00043 -0.00043 -3.05356 D26 -0.93784 0.00000 0.00000 -0.00043 -0.00043 -0.93827 D27 0.08759 0.00000 0.00000 -0.00010 -0.00010 0.08749 D28 -3.06466 0.00000 0.00000 -0.00014 -0.00014 -3.06480 D29 2.84584 0.00000 0.00000 -0.00006 -0.00006 2.84578 D30 -0.30641 0.00000 0.00000 -0.00010 -0.00010 -0.30651 D31 -1.83511 0.00000 0.00000 -0.00012 -0.00012 -1.83523 D32 1.29582 0.00000 0.00000 -0.00016 -0.00016 1.29567 D33 1.13379 0.00000 0.00000 -0.00039 -0.00039 1.13340 D34 -0.98095 0.00000 0.00000 -0.00045 -0.00045 -0.98140 D35 -3.09627 0.00000 0.00000 -0.00042 -0.00042 -3.09669 D36 3.06492 0.00000 0.00000 -0.00034 -0.00034 3.06459 D37 0.95019 0.00000 0.00000 -0.00040 -0.00040 0.94978 D38 -1.16514 0.00000 0.00000 -0.00037 -0.00037 -1.16551 D39 -1.11448 0.00000 0.00000 -0.00034 -0.00034 -1.11482 D40 3.05397 0.00000 0.00000 -0.00041 -0.00041 3.05356 D41 0.93864 0.00000 0.00000 -0.00037 -0.00037 0.93827 D42 -0.14665 0.00000 0.00000 0.00009 0.00009 -0.14655 D43 3.00444 0.00000 0.00000 0.00013 0.00013 3.00456 D44 2.17459 0.00000 0.00000 0.00079 0.00079 2.17538 D45 -2.04661 0.00000 0.00000 0.00083 0.00083 -2.04578 D46 -0.00080 0.00000 0.00000 0.00080 0.00080 0.00000 D47 -2.06284 0.00000 0.00000 0.00082 0.00082 -2.06203 D48 -0.00086 0.00000 0.00000 0.00086 0.00086 0.00000 D49 2.04495 0.00000 0.00000 0.00082 0.00082 2.04578 D50 -0.00079 0.00000 0.00000 0.00079 0.00079 0.00000 D51 2.06120 0.00000 0.00000 0.00083 0.00083 2.06203 D52 -2.17618 0.00000 0.00000 0.00080 0.00080 -2.17538 D53 1.20691 0.00000 0.00000 -0.00053 -0.00053 1.20639 D54 -0.56453 0.00000 0.00000 -0.00056 -0.00056 -0.56509 D55 2.97667 0.00000 0.00000 -0.00054 -0.00054 2.97613 D56 -0.97256 0.00000 0.00000 -0.00051 -0.00051 -0.97307 D57 -2.74400 0.00000 0.00000 -0.00054 -0.00054 -2.74455 D58 0.79719 0.00000 0.00000 -0.00052 -0.00052 0.79667 D59 -2.99445 0.00000 0.00000 -0.00052 -0.00052 -2.99497 D60 1.51730 0.00000 0.00000 -0.00055 -0.00055 1.51675 D61 -1.22469 0.00000 0.00000 -0.00053 -0.00053 -1.22522 D62 -1.20587 0.00000 0.00000 -0.00052 -0.00052 -1.20639 D63 0.56573 0.00000 0.00000 -0.00065 -0.00065 0.56509 D64 -2.97562 0.00000 0.00000 -0.00051 -0.00051 -2.97613 D65 2.99549 0.00000 0.00000 -0.00052 -0.00052 2.99497 D66 -1.51609 0.00000 0.00000 -0.00065 -0.00065 -1.51675 D67 1.22573 0.00000 0.00000 -0.00051 -0.00051 1.22522 D68 0.97358 0.00000 0.00000 -0.00051 -0.00051 0.97307 D69 2.74518 0.00000 0.00000 -0.00064 -0.00064 2.74455 D70 -0.79617 0.00000 0.00000 -0.00050 -0.00050 -0.79667 D71 1.13103 0.00000 0.00000 0.00002 0.00002 1.13105 D72 -1.75876 0.00000 0.00000 0.00004 0.00004 -1.75872 D73 -0.60071 0.00000 0.00000 0.00013 0.00013 -0.60058 D74 2.79269 0.00000 0.00000 0.00015 0.00015 2.79284 D75 2.95079 0.00000 0.00000 -0.00001 -0.00001 2.95078 D76 0.06101 0.00000 0.00000 0.00001 0.00001 0.06102 D77 -2.89128 0.00000 0.00000 0.00016 0.00016 -2.89112 D78 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D79 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D80 2.89096 0.00000 0.00000 0.00015 0.00015 2.89112 D81 -1.13101 0.00000 0.00000 -0.00004 -0.00004 -1.13105 D82 0.60055 0.00000 0.00000 0.00004 0.00004 0.60058 D83 -2.95080 0.00000 0.00000 0.00002 0.00002 -2.95078 D84 1.75875 0.00000 0.00000 -0.00003 -0.00003 1.75872 D85 -2.79288 0.00000 0.00000 0.00005 0.00005 -2.79284 D86 -0.06105 0.00000 0.00000 0.00003 0.00003 -0.06102 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001590 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.256992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0651 -DE/DX = 0.0 ! ! R6 R(2,22) 2.2309 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4808 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0651 -DE/DX = 0.0 ! ! R9 R(3,12) 2.231 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1917 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5602 -DE/DX = 0.0 ! ! R13 R(10,17) 1.0817 -DE/DX = 0.0 ! ! R14 R(10,18) 1.085 -DE/DX = 0.0 ! ! R15 R(10,22) 1.5177 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5177 -DE/DX = 0.0 ! ! R17 R(11,15) 1.085 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0817 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3707 -DE/DX = 0.0 ! ! R20 R(12,19) 1.074 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3962 -DE/DX = 0.0 ! ! R22 R(13,20) 1.0722 -DE/DX = 0.0 ! ! R23 R(14,21) 1.0722 -DE/DX = 0.0 ! ! R24 R(14,22) 1.3708 -DE/DX = 0.0 ! ! R25 R(22,23) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1196 -DE/DX = 0.0 ! ! A2 A(2,1,9) 131.3509 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.5267 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1717 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4928 -DE/DX = 0.0 ! ! A6 A(1,2,22) 94.4151 -DE/DX = 0.0 ! ! A7 A(3,2,6) 126.9435 -DE/DX = 0.0 ! ! A8 A(3,2,22) 107.611 -DE/DX = 0.0 ! ! A9 A(6,2,22) 89.3097 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1739 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.9395 -DE/DX = 0.0 ! ! A12 A(2,3,12) 107.6169 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4965 -DE/DX = 0.0 ! ! A14 A(4,3,12) 94.3902 -DE/DX = 0.0 ! ! A15 A(7,3,12) 89.3215 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.1191 -DE/DX = 0.0 ! ! A17 A(3,4,8) 131.3511 -DE/DX = 0.0 ! ! A18 A(5,4,8) 122.527 -DE/DX = 0.0 ! ! A19 A(1,5,4) 110.7081 -DE/DX = 0.0 ! ! A20 A(11,10,17) 111.0774 -DE/DX = 0.0 ! ! A21 A(11,10,18) 108.7728 -DE/DX = 0.0 ! ! A22 A(11,10,22) 112.4716 -DE/DX = 0.0 ! ! A23 A(17,10,18) 106.7545 -DE/DX = 0.0 ! ! A24 A(17,10,22) 110.6499 -DE/DX = 0.0 ! ! A25 A(18,10,22) 106.8411 -DE/DX = 0.0 ! ! A26 A(10,11,12) 112.4713 -DE/DX = 0.0 ! ! A27 A(10,11,15) 108.7754 -DE/DX = 0.0 ! ! A28 A(10,11,16) 111.0753 -DE/DX = 0.0 ! ! A29 A(12,11,15) 106.8369 -DE/DX = 0.0 ! ! A30 A(12,11,16) 110.6517 -DE/DX = 0.0 ! ! A31 A(15,11,16) 106.7568 -DE/DX = 0.0 ! ! A32 A(3,12,11) 93.8999 -DE/DX = 0.0 ! ! A33 A(3,12,13) 97.9301 -DE/DX = 0.0 ! ! A34 A(3,12,19) 98.386 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.132 -DE/DX = 0.0 ! ! A36 A(11,12,19) 116.6091 -DE/DX = 0.0 ! ! A37 A(13,12,19) 119.1733 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.8815 -DE/DX = 0.0 ! ! A39 A(12,13,20) 120.0301 -DE/DX = 0.0 ! ! A40 A(14,13,20) 119.5019 -DE/DX = 0.0 ! ! A41 A(13,14,21) 119.5019 -DE/DX = 0.0 ! ! A42 A(13,14,22) 118.8835 -DE/DX = 0.0 ! ! A43 A(21,14,22) 120.0278 -DE/DX = 0.0 ! ! A44 A(2,22,10) 93.8919 -DE/DX = 0.0 ! ! A45 A(2,22,14) 97.925 -DE/DX = 0.0 ! ! A46 A(2,22,23) 98.3903 -DE/DX = 0.0 ! ! A47 A(10,22,14) 120.1403 -DE/DX = 0.0 ! ! A48 A(10,22,23) 116.6057 -DE/DX = 0.0 ! ! A49 A(14,22,23) 119.172 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -5.0121 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -163.0451 -DE/DX = 0.0 ! ! D3 D(5,1,2,22) 105.1529 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 175.5987 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 17.5657 -DE/DX = 0.0 ! ! D6 D(9,1,2,22) -74.2363 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 8.4001 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -172.1437 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0039 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -156.2246 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 100.8774 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 156.2109 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) -0.0098 -DE/DX = 0.0 ! ! D14 D(6,2,3,12) -102.9078 -DE/DX = 0.0 ! ! D15 D(22,2,3,4) -100.9099 -DE/DX = 0.0 ! ! D16 D(22,2,3,7) 102.8694 -DE/DX = 0.0 ! ! D17 D(22,2,3,12) -0.0286 -DE/DX = 0.0 ! ! D18 D(1,2,22,10) -175.5694 -DE/DX = 0.0 ! ! D19 D(1,2,22,14) -54.3977 -DE/DX = 0.0 ! ! D20 D(1,2,22,23) 66.7997 -DE/DX = 0.0 ! ! D21 D(3,2,22,10) -64.9178 -DE/DX = 0.0 ! ! D22 D(3,2,22,14) 56.2539 -DE/DX = 0.0 ! ! D23 D(3,2,22,23) 177.4513 -DE/DX = 0.0 ! ! D24 D(6,2,22,10) 63.8968 -DE/DX = 0.0 ! ! D25 D(6,2,22,14) -174.9316 -DE/DX = 0.0 ! ! D26 D(6,2,22,23) -53.7341 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 5.0184 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -175.5923 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 163.0547 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -17.556 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) -105.144 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 74.2453 -DE/DX = 0.0 ! ! D33 D(2,3,12,11) 64.9613 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) -56.2043 -DE/DX = 0.0 ! ! D35 D(2,3,12,19) -177.4033 -DE/DX = 0.0 ! ! D36 D(4,3,12,11) 175.6073 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 54.4417 -DE/DX = 0.0 ! ! D38 D(4,3,12,19) -66.7574 -DE/DX = 0.0 ! ! D39 D(7,3,12,11) -63.8551 -DE/DX = 0.0 ! ! D40 D(7,3,12,13) 174.9793 -DE/DX = 0.0 ! ! D41 D(7,3,12,19) 53.7803 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -8.4023 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) 172.1414 -DE/DX = 0.0 ! ! D44 D(17,10,11,12) 124.5947 -DE/DX = 0.0 ! ! D45 D(17,10,11,15) -117.2621 -DE/DX = 0.0 ! ! D46 D(17,10,11,16) -0.0459 -DE/DX = 0.0 ! ! D47 D(18,10,11,12) -118.1922 -DE/DX = 0.0 ! ! D48 D(18,10,11,15) -0.049 -DE/DX = 0.0 ! ! D49 D(18,10,11,16) 117.1672 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) -0.0453 -DE/DX = 0.0 ! ! D51 D(22,10,11,15) 118.0979 -DE/DX = 0.0 ! ! D52 D(22,10,11,16) -124.6859 -DE/DX = 0.0 ! ! D53 D(11,10,22,2) 69.1511 -DE/DX = 0.0 ! ! D54 D(11,10,22,14) -32.345 -DE/DX = 0.0 ! ! D55 D(11,10,22,23) 170.5506 -DE/DX = 0.0 ! ! D56 D(17,10,22,2) -55.7238 -DE/DX = 0.0 ! ! D57 D(17,10,22,14) -157.2198 -DE/DX = 0.0 ! ! D58 D(17,10,22,23) 45.6758 -DE/DX = 0.0 ! ! D59 D(18,10,22,2) -171.5693 -DE/DX = 0.0 ! ! D60 D(18,10,22,14) 86.9347 -DE/DX = 0.0 ! ! D61 D(18,10,22,23) -70.1697 -DE/DX = 0.0 ! ! D62 D(10,11,12,3) -69.0912 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 32.4142 -DE/DX = 0.0 ! ! D64 D(10,11,12,19) -170.4907 -DE/DX = 0.0 ! ! D65 D(15,11,12,3) 171.6289 -DE/DX = 0.0 ! ! D66 D(15,11,12,13) -86.8658 -DE/DX = 0.0 ! ! D67 D(15,11,12,19) 70.2294 -DE/DX = 0.0 ! ! D68 D(16,11,12,3) 55.7821 -DE/DX = 0.0 ! ! D69 D(16,11,12,13) 157.2874 -DE/DX = 0.0 ! ! D70 D(16,11,12,19) -45.6174 -DE/DX = 0.0 ! ! D71 D(3,12,13,14) 64.8031 -DE/DX = 0.0 ! ! D72 D(3,12,13,20) -100.7694 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -34.4184 -DE/DX = 0.0 ! ! D74 D(11,12,13,20) 160.0091 -DE/DX = 0.0 ! ! D75 D(19,12,13,14) 169.0681 -DE/DX = 0.0 ! ! D76 D(19,12,13,20) 3.4956 -DE/DX = 0.0 ! ! D77 D(12,13,14,21) -165.6581 -DE/DX = 0.0 ! ! D78 D(12,13,14,22) -0.0101 -DE/DX = 0.0 ! ! D79 D(20,13,14,21) -0.008 -DE/DX = 0.0 ! ! D80 D(20,13,14,22) 165.6399 -DE/DX = 0.0 ! ! D81 D(13,14,22,2) -64.802 -DE/DX = 0.0 ! ! D82 D(13,14,22,10) 34.4088 -DE/DX = 0.0 ! ! D83 D(13,14,22,23) -169.0686 -DE/DX = 0.0 ! ! D84 D(21,14,22,2) 100.7688 -DE/DX = 0.0 ! ! D85 D(21,14,22,10) -160.0204 -DE/DX = 0.0 ! ! D86 D(21,14,22,23) -3.4978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP64|Freq|RHF|3-21G|C10H10O3|AMS111|05-Dec -2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Fre q||Endo Frozen 2||0,1|C,-1.4282002453,1.1452484304,0.237476593|C,-0.30 87414008,0.6860943319,1.0911283548|C,-0.3069361914,-0.6840853731,1.093 0204743|C,-1.425204348,-1.1485904667,0.240743995|O,-1.9790989126,-0.00 32004533,-0.3292365665|H,0.1017100978,1.3278046072,1.8355249008|H,0.10 5352969,-1.3225975032,1.8391586026|O,-1.8391169424,-2.2424887764,0.012 082507|O,-1.8449451408,2.2374056975,0.0056687102|C,2.4086571978,0.7831 90438,0.5024902614|C,2.4106696442,-0.7769838979,0.5036807376|C,1.27909 48452,-1.3591677002,-0.3233573968|C,0.8309581325,-0.6987862879,-1.4378 083717|C,0.8295913791,0.6974023652,-1.4393718285|H,3.3367671859,-1.125 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I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 12:06:24 2013.