Entering Link 1 = C:\G09W\l1.exe PID= 5580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\maleicendofreezets .chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------ Maleic endo freeze ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.28371 -0.72411 -1.00815 C 1.20016 1.34249 0.25064 C 1.19295 -1.34105 0.19138 C -0.29077 0.73054 -1.00929 H -0.04743 -1.29103 -1.90104 H -0.02864 1.30754 -1.88723 C 0.87382 0.65618 1.48026 H 0.4921 1.20882 2.33121 C 0.87569 -0.70451 1.45351 H 0.49783 -1.29145 2.28284 H 1.08231 -2.42174 0.14196 H 1.07265 2.42187 0.23041 C 2.40701 -0.76828 -0.54687 H 2.42351 -1.13388 -1.57817 H 3.30906 -1.14514 -0.05014 C 2.41071 0.79884 -0.51163 H 2.4316 1.21144 -1.52475 H 3.31421 1.14833 0.00307 C -1.47193 -1.16781 -0.21739 O -1.90518 -2.27857 0.00673 O -2.07038 0.00027 0.34817 C -1.47662 1.17276 -0.22407 O -1.92082 2.28017 -0.00472 The following ModRedundant input section has been read: B 2 4 B 1 3 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0 estimate D2E/DX2 ! ! R2 R(1,4) 1.4547 estimate D2E/DX2 ! ! R3 R(1,5) 1.0837 estimate D2E/DX2 ! ! R4 R(1,11) 2.4639 estimate D2E/DX2 ! ! R5 R(1,19) 1.4947 estimate D2E/DX2 ! ! R6 R(2,4) 2.0457 estimate D2E/DX2 ! ! R7 R(2,6) 2.4661 estimate D2E/DX2 ! ! R8 R(2,7) 1.4455 estimate D2E/DX2 ! ! R9 R(2,12) 1.0871 estimate D2E/DX2 ! ! R10 R(2,16) 1.5304 estimate D2E/DX2 ! ! R11 R(3,5) 2.433 estimate D2E/DX2 ! ! R12 R(3,9) 1.4487 estimate D2E/DX2 ! ! R13 R(3,11) 1.0875 estimate D2E/DX2 ! ! R14 R(3,13) 1.532 estimate D2E/DX2 ! ! R15 R(4,6) 1.0828 estimate D2E/DX2 ! ! R16 R(4,12) 2.5013 estimate D2E/DX2 ! ! R17 R(4,22) 1.4894 estimate D2E/DX2 ! ! R18 R(7,8) 1.0841 estimate D2E/DX2 ! ! R19 R(7,9) 1.361 estimate D2E/DX2 ! ! R20 R(9,10) 1.084 estimate D2E/DX2 ! ! R21 R(13,14) 1.0943 estimate D2E/DX2 ! ! R22 R(13,15) 1.0966 estimate D2E/DX2 ! ! R23 R(13,16) 1.5675 estimate D2E/DX2 ! ! R24 R(16,17) 1.0941 estimate D2E/DX2 ! ! R25 R(16,18) 1.097 estimate D2E/DX2 ! ! R26 R(19,20) 1.2132 estimate D2E/DX2 ! ! R27 R(19,21) 1.4291 estimate D2E/DX2 ! ! R28 R(21,22) 1.4334 estimate D2E/DX2 ! ! R29 R(22,23) 1.2132 estimate D2E/DX2 ! ! A1 A(3,1,4) 108.2113 estimate D2E/DX2 ! ! A2 A(3,1,19) 100.2578 estimate D2E/DX2 ! ! A3 A(4,1,5) 121.5686 estimate D2E/DX2 ! ! A4 A(4,1,11) 133.7933 estimate D2E/DX2 ! ! A5 A(4,1,19) 107.062 estimate D2E/DX2 ! ! A6 A(5,1,11) 84.4496 estimate D2E/DX2 ! ! A7 A(5,1,19) 116.9957 estimate D2E/DX2 ! ! A8 A(11,1,19) 89.3845 estimate D2E/DX2 ! ! A9 A(4,2,7) 102.5529 estimate D2E/DX2 ! ! A10 A(4,2,16) 99.408 estimate D2E/DX2 ! ! A11 A(6,2,7) 128.1852 estimate D2E/DX2 ! ! A12 A(6,2,12) 86.531 estimate D2E/DX2 ! ! A13 A(6,2,16) 87.5534 estimate D2E/DX2 ! ! A14 A(7,2,12) 117.4376 estimate D2E/DX2 ! ! A15 A(7,2,16) 115.6975 estimate D2E/DX2 ! ! A16 A(12,2,16) 115.8644 estimate D2E/DX2 ! ! A17 A(1,3,9) 103.0201 estimate D2E/DX2 ! ! A18 A(1,3,13) 100.414 estimate D2E/DX2 ! ! A19 A(5,3,9) 128.9457 estimate D2E/DX2 ! ! A20 A(5,3,11) 85.9558 estimate D2E/DX2 ! ! A21 A(5,3,13) 88.9626 estimate D2E/DX2 ! ! A22 A(9,3,11) 116.997 estimate D2E/DX2 ! ! A23 A(9,3,13) 115.4103 estimate D2E/DX2 ! ! A24 A(11,3,13) 115.485 estimate D2E/DX2 ! ! A25 A(1,4,2) 107.1647 estimate D2E/DX2 ! ! A26 A(1,4,6) 122.1642 estimate D2E/DX2 ! ! A27 A(1,4,12) 132.3102 estimate D2E/DX2 ! ! A28 A(1,4,22) 107.4789 estimate D2E/DX2 ! ! A29 A(2,4,22) 99.5988 estimate D2E/DX2 ! ! A30 A(6,4,12) 84.8116 estimate D2E/DX2 ! ! A31 A(6,4,22) 117.5156 estimate D2E/DX2 ! ! A32 A(12,4,22) 88.3913 estimate D2E/DX2 ! ! A33 A(2,7,8) 120.3425 estimate D2E/DX2 ! ! A34 A(2,7,9) 117.2367 estimate D2E/DX2 ! ! A35 A(8,7,9) 121.7085 estimate D2E/DX2 ! ! A36 A(3,9,7) 117.1754 estimate D2E/DX2 ! ! A37 A(3,9,10) 120.3286 estimate D2E/DX2 ! ! A38 A(7,9,10) 121.7242 estimate D2E/DX2 ! ! A39 A(3,13,14) 109.9492 estimate D2E/DX2 ! ! A40 A(3,13,15) 107.7654 estimate D2E/DX2 ! ! A41 A(3,13,16) 111.3962 estimate D2E/DX2 ! ! A42 A(14,13,15) 107.4382 estimate D2E/DX2 ! ! A43 A(14,13,16) 110.8031 estimate D2E/DX2 ! ! A44 A(15,13,16) 109.357 estimate D2E/DX2 ! ! A45 A(2,16,13) 111.3754 estimate D2E/DX2 ! ! A46 A(2,16,17) 110.0205 estimate D2E/DX2 ! ! A47 A(2,16,18) 107.7353 estimate D2E/DX2 ! ! A48 A(13,16,17) 110.8696 estimate D2E/DX2 ! ! A49 A(13,16,18) 109.3296 estimate D2E/DX2 ! ! A50 A(17,16,18) 107.3735 estimate D2E/DX2 ! ! A51 A(1,19,20) 130.8017 estimate D2E/DX2 ! ! A52 A(1,19,21) 107.4358 estimate D2E/DX2 ! ! A53 A(20,19,21) 121.7152 estimate D2E/DX2 ! ! A54 A(19,21,22) 109.7005 estimate D2E/DX2 ! ! A55 A(4,22,21) 107.3017 estimate D2E/DX2 ! ! A56 A(4,22,23) 131.1374 estimate D2E/DX2 ! ! A57 A(21,22,23) 121.5202 estimate D2E/DX2 ! ! D1 D(4,1,3,9) 56.5489 estimate D2E/DX2 ! ! D2 D(4,1,3,13) -62.811 estimate D2E/DX2 ! ! D3 D(19,1,3,9) -55.3787 estimate D2E/DX2 ! ! D4 D(19,1,3,13) -174.7386 estimate D2E/DX2 ! ! D5 D(3,1,4,2) -1.0214 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 112.3334 estimate D2E/DX2 ! ! D7 D(3,1,4,12) -3.0053 estimate D2E/DX2 ! ! D8 D(3,1,4,22) -107.2955 estimate D2E/DX2 ! ! D9 D(5,1,4,2) -115.505 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -2.1502 estimate D2E/DX2 ! ! D11 D(5,1,4,12) -117.4889 estimate D2E/DX2 ! ! D12 D(5,1,4,22) 138.2209 estimate D2E/DX2 ! ! D13 D(11,1,4,2) 0.0789 estimate D2E/DX2 ! ! D14 D(11,1,4,6) 113.4336 estimate D2E/DX2 ! ! D15 D(11,1,4,12) -1.9051 estimate D2E/DX2 ! ! D16 D(11,1,4,22) -106.1953 estimate D2E/DX2 ! ! D17 D(19,1,4,2) 106.2606 estimate D2E/DX2 ! ! D18 D(19,1,4,6) -140.3846 estimate D2E/DX2 ! ! D19 D(19,1,4,12) 104.2767 estimate D2E/DX2 ! ! D20 D(19,1,4,22) -0.0135 estimate D2E/DX2 ! ! D21 D(3,1,19,20) -70.7222 estimate D2E/DX2 ! ! D22 D(3,1,19,21) 106.7523 estimate D2E/DX2 ! ! D23 D(4,1,19,20) 176.4625 estimate D2E/DX2 ! ! D24 D(4,1,19,21) -6.063 estimate D2E/DX2 ! ! D25 D(5,1,19,20) 36.0243 estimate D2E/DX2 ! ! D26 D(5,1,19,21) -146.5012 estimate D2E/DX2 ! ! D27 D(11,1,19,20) -47.4282 estimate D2E/DX2 ! ! D28 D(11,1,19,21) 130.0463 estimate D2E/DX2 ! ! D29 D(7,2,4,1) -54.7315 estimate D2E/DX2 ! ! D30 D(7,2,4,22) 57.0492 estimate D2E/DX2 ! ! D31 D(16,2,4,1) 64.4245 estimate D2E/DX2 ! ! D32 D(16,2,4,22) 176.2052 estimate D2E/DX2 ! ! D33 D(4,2,7,8) -108.6605 estimate D2E/DX2 ! ! D34 D(4,2,7,9) 61.834 estimate D2E/DX2 ! ! D35 D(6,2,7,8) -107.1434 estimate D2E/DX2 ! ! D36 D(6,2,7,9) 63.3511 estimate D2E/DX2 ! ! D37 D(12,2,7,8) 1.6163 estimate D2E/DX2 ! ! D38 D(12,2,7,9) 172.1108 estimate D2E/DX2 ! ! D39 D(16,2,7,8) 144.3021 estimate D2E/DX2 ! ! D40 D(16,2,7,9) -45.2034 estimate D2E/DX2 ! ! D41 D(4,2,16,13) -65.9621 estimate D2E/DX2 ! ! D42 D(4,2,16,17) 57.3897 estimate D2E/DX2 ! ! D43 D(4,2,16,18) 174.146 estimate D2E/DX2 ! ! D44 D(6,2,16,13) -88.8126 estimate D2E/DX2 ! ! D45 D(6,2,16,17) 34.5392 estimate D2E/DX2 ! ! D46 D(6,2,16,18) 151.2955 estimate D2E/DX2 ! ! D47 D(7,2,16,13) 42.9561 estimate D2E/DX2 ! ! D48 D(7,2,16,17) 166.3079 estimate D2E/DX2 ! ! D49 D(7,2,16,18) -76.9359 estimate D2E/DX2 ! ! D50 D(12,2,16,13) -173.7628 estimate D2E/DX2 ! ! D51 D(12,2,16,17) -50.411 estimate D2E/DX2 ! ! D52 D(12,2,16,18) 66.3452 estimate D2E/DX2 ! ! D53 D(1,3,9,7) -62.4764 estimate D2E/DX2 ! ! D54 D(1,3,9,10) 107.6334 estimate D2E/DX2 ! ! D55 D(5,3,9,7) -65.0887 estimate D2E/DX2 ! ! D56 D(5,3,9,10) 105.0212 estimate D2E/DX2 ! ! D57 D(11,3,9,7) -173.1469 estimate D2E/DX2 ! ! D58 D(11,3,9,10) -3.037 estimate D2E/DX2 ! ! D59 D(13,3,9,7) 45.8995 estimate D2E/DX2 ! ! D60 D(13,3,9,10) -143.9907 estimate D2E/DX2 ! ! D61 D(1,3,13,14) -56.3189 estimate D2E/DX2 ! ! D62 D(1,3,13,15) -173.1309 estimate D2E/DX2 ! ! D63 D(1,3,13,16) 66.912 estimate D2E/DX2 ! ! D64 D(5,3,13,14) -32.825 estimate D2E/DX2 ! ! D65 D(5,3,13,15) -149.637 estimate D2E/DX2 ! ! D66 D(5,3,13,16) 90.4059 estimate D2E/DX2 ! ! D67 D(9,3,13,14) -166.2511 estimate D2E/DX2 ! ! D68 D(9,3,13,15) 76.9369 estimate D2E/DX2 ! ! D69 D(9,3,13,16) -43.0202 estimate D2E/DX2 ! ! D70 D(11,3,13,14) 52.1971 estimate D2E/DX2 ! ! D71 D(11,3,13,15) -64.6149 estimate D2E/DX2 ! ! D72 D(11,3,13,16) 175.428 estimate D2E/DX2 ! ! D73 D(1,4,22,21) 6.0625 estimate D2E/DX2 ! ! D74 D(1,4,22,23) -176.2873 estimate D2E/DX2 ! ! D75 D(2,4,22,21) -105.4714 estimate D2E/DX2 ! ! D76 D(2,4,22,23) 72.1788 estimate D2E/DX2 ! ! D77 D(6,4,22,21) 148.5607 estimate D2E/DX2 ! ! D78 D(6,4,22,23) -33.7892 estimate D2E/DX2 ! ! D79 D(12,4,22,21) -128.1373 estimate D2E/DX2 ! ! D80 D(12,4,22,23) 49.5129 estimate D2E/DX2 ! ! D81 D(2,7,9,3) -0.5428 estimate D2E/DX2 ! ! D82 D(2,7,9,10) -170.5052 estimate D2E/DX2 ! ! D83 D(8,7,9,3) 169.8131 estimate D2E/DX2 ! ! D84 D(8,7,9,10) -0.1493 estimate D2E/DX2 ! ! D85 D(3,13,16,2) -0.0188 estimate D2E/DX2 ! ! D86 D(3,13,16,17) -122.8852 estimate D2E/DX2 ! ! D87 D(3,13,16,18) 118.9254 estimate D2E/DX2 ! ! D88 D(14,13,16,2) 122.7234 estimate D2E/DX2 ! ! D89 D(14,13,16,17) -0.1429 estimate D2E/DX2 ! ! D90 D(14,13,16,18) -118.3324 estimate D2E/DX2 ! ! D91 D(15,13,16,2) -119.0307 estimate D2E/DX2 ! ! D92 D(15,13,16,17) 118.103 estimate D2E/DX2 ! ! D93 D(15,13,16,18) -0.0865 estimate D2E/DX2 ! ! D94 D(1,19,21,22) 10.0892 estimate D2E/DX2 ! ! D95 D(20,19,21,22) -172.158 estimate D2E/DX2 ! ! D96 D(19,21,22,4) -10.0894 estimate D2E/DX2 ! ! D97 D(19,21,22,23) 171.9865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.283710 -0.724110 -1.008146 2 6 0 1.200160 1.342494 0.250639 3 6 0 1.192953 -1.341046 0.191376 4 6 0 -0.290772 0.730535 -1.009294 5 1 0 -0.047427 -1.291034 -1.901043 6 1 0 -0.028644 1.307537 -1.887228 7 6 0 0.873815 0.656175 1.480264 8 1 0 0.492101 1.208819 2.331210 9 6 0 0.875694 -0.704513 1.453512 10 1 0 0.497834 -1.291453 2.282842 11 1 0 1.082307 -2.421738 0.141961 12 1 0 1.072645 2.421870 0.230406 13 6 0 2.407005 -0.768281 -0.546871 14 1 0 2.423511 -1.133881 -1.578170 15 1 0 3.309064 -1.145141 -0.050139 16 6 0 2.410712 0.798842 -0.511631 17 1 0 2.431598 1.211444 -1.524752 18 1 0 3.314212 1.148326 0.003070 19 6 0 -1.471928 -1.167805 -0.217387 20 8 0 -1.905178 -2.278574 0.006732 21 8 0 -2.070384 0.000271 0.348171 22 6 0 -1.476618 1.172758 -0.224068 23 8 0 -1.920822 2.280173 -0.004718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.838532 0.000000 3 C 1.999999 2.684204 0.000000 4 C 1.454663 2.045679 2.816824 0.000000 5 H 1.083742 3.622386 2.432953 2.222875 0.000000 6 H 2.228325 2.466101 3.581604 1.082779 2.598676 7 C 3.072008 1.445515 2.398327 2.749489 4.009183 8 H 3.935657 2.201816 3.401749 3.464190 4.944929 9 C 2.721096 2.396335 1.448729 3.079841 3.528342 10 H 3.429765 3.400116 2.204514 3.943158 4.219266 11 H 2.463877 3.767644 1.087465 3.625956 2.593965 12 H 3.642925 1.087070 3.765041 2.501275 4.425301 13 C 2.730325 2.558880 1.531989 3.120623 2.851542 14 H 2.796763 3.312637 2.165291 3.341706 2.496894 15 H 3.742068 3.275099 2.138839 4.170966 3.835774 16 C 3.134616 1.530376 2.560523 2.747790 3.512904 17 H 3.374337 2.164631 3.315802 2.812164 3.542535 18 H 4.180146 2.137337 3.275999 3.767670 4.569107 19 C 1.494666 3.696039 2.701609 2.371907 2.208865 20 O 2.464852 4.776479 3.242139 3.562773 2.840084 21 O 2.357229 3.536599 3.531725 2.354361 3.289192 22 C 2.374008 2.723839 3.690313 1.489420 3.305314 23 O 3.565490 3.268788 4.779882 2.463253 4.456364 6 7 8 9 10 6 H 0.000000 7 C 3.546647 0.000000 8 H 4.251604 1.084080 0.000000 9 C 4.003338 1.360952 2.139705 0.000000 10 H 4.941802 2.139801 2.500746 1.084004 0.000000 11 H 4.388543 3.362748 4.280432 2.170649 2.490487 12 H 2.634189 2.172408 2.494374 3.362893 4.281550 13 C 3.469577 2.913593 3.982353 2.520022 3.453392 14 H 3.474061 3.867800 4.949933 3.430917 4.317462 15 H 4.531095 3.393716 4.375755 2.894203 3.656121 16 C 2.846313 2.519931 3.454113 2.911725 3.979638 17 H 2.488657 3.430034 4.316260 3.868047 4.949920 18 H 3.843600 2.894797 3.658990 3.388682 4.368280 19 C 3.316437 3.422197 4.000137 2.918539 3.185341 20 O 4.468630 4.301959 4.828256 3.507719 3.453918 21 O 3.297674 3.221824 3.458231 3.224574 3.465147 22 C 2.209275 2.948922 3.225926 3.445547 4.031798 23 O 2.840810 3.557040 3.525132 4.342267 4.882555 11 12 13 14 15 11 H 0.000000 12 H 4.844425 0.000000 13 C 2.227832 3.544254 0.000000 14 H 2.533033 4.211787 1.094310 0.000000 15 H 2.573917 4.219460 1.096575 1.766128 0.000000 16 C 3.544570 2.230530 1.567524 2.207507 2.190681 17 H 4.218830 2.528332 2.208205 2.345947 2.915120 18 H 4.212606 2.588092 2.190626 2.915842 2.294090 19 C 2.868030 4.422797 3.913349 4.126418 4.783970 20 O 2.993969 5.568809 4.602432 4.749714 5.336312 21 O 3.980969 3.969464 4.630204 5.019181 5.514443 22 C 4.427468 2.874990 4.353661 4.729184 5.320306 23 O 5.581063 3.006028 5.321380 5.744976 6.251923 16 17 18 19 20 16 C 0.000000 17 H 1.094116 0.000000 18 H 1.096982 1.765568 0.000000 19 C 4.362244 4.754739 5.321673 0.000000 20 O 5.325983 5.773499 6.243852 1.213154 0.000000 21 O 4.632191 5.024204 5.516430 1.429128 2.310197 22 C 3.915845 4.119154 4.796274 2.340577 3.485488 23 O 4.605810 4.732467 5.355998 3.483574 4.558788 21 22 23 21 O 0.000000 22 C 1.433437 0.000000 23 O 2.311894 1.213177 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 -0.283710 -0.724110 -1.008146 2 6 0 1.200160 1.342494 0.250639 3 6 0 1.192953 -1.341046 0.191376 4 6 0 -0.290772 0.730535 -1.009294 5 1 0 -0.047427 -1.291034 -1.901043 6 1 0 -0.028644 1.307537 -1.887228 7 6 0 0.873815 0.656175 1.480264 8 1 0 0.492101 1.208819 2.331210 9 6 0 0.875694 -0.704513 1.453512 10 1 0 0.497834 -1.291453 2.282842 11 1 0 1.082307 -2.421738 0.141961 12 1 0 1.072645 2.421870 0.230406 13 6 0 2.407005 -0.768281 -0.546871 14 1 0 2.423511 -1.133881 -1.578170 15 1 0 3.309064 -1.145140 -0.050139 16 6 0 2.410712 0.798842 -0.511631 17 1 0 2.431598 1.211444 -1.524752 18 1 0 3.314212 1.148327 0.003070 19 6 0 -1.471928 -1.167805 -0.217387 20 8 0 -1.905178 -2.278574 0.006732 21 8 0 -2.070384 0.000271 0.348171 22 6 0 -1.476618 1.172758 -0.224068 23 8 0 -1.920822 2.280173 -0.004718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191144 0.8752791 0.6545190 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0120701306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.628006870 A.U. after 16 cycles Convg = 0.4505D-08 -V/T = 2.0036 ********************************************************************** 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 -- -20.51821 -20.46631 -20.46538 -11.35181 -11.35087 Alpha occ. eigenvalues -- -11.24343 -11.24079 -11.23193 -11.23057 -11.20728 Alpha occ. eigenvalues -- -11.20680 -11.20384 -11.20320 -1.47332 -1.41715 Alpha occ. eigenvalues -- -1.36430 -1.17956 -1.09668 -1.04586 -1.04197 Alpha occ. eigenvalues -- -0.93667 -0.86241 -0.85798 -0.81663 -0.78162 Alpha occ. eigenvalues -- -0.72882 -0.69788 -0.68496 -0.67370 -0.64503 Alpha occ. eigenvalues -- -0.64397 -0.61691 -0.60997 -0.60165 -0.59247 Alpha occ. eigenvalues -- -0.58696 -0.56088 -0.55270 -0.53081 -0.51561 Alpha occ. eigenvalues -- -0.49379 -0.48159 -0.45891 -0.45286 -0.43447 Alpha occ. eigenvalues -- -0.36142 -0.35201 Alpha virt. eigenvalues -- 0.09505 0.10804 0.15930 0.22117 0.23604 Alpha virt. eigenvalues -- 0.26112 0.27353 0.28869 0.30827 0.31263 Alpha virt. eigenvalues -- 0.32425 0.33116 0.35021 0.35077 0.35967 Alpha virt. eigenvalues -- 0.37773 0.39129 0.40777 0.41039 0.42569 Alpha virt. eigenvalues -- 0.44790 0.48048 0.52910 0.57162 0.60753 Alpha virt. eigenvalues -- 0.62462 0.65489 0.67653 0.85063 0.86077 Alpha virt. eigenvalues -- 0.89654 0.90713 0.93068 0.94165 0.96386 Alpha virt. eigenvalues -- 0.96559 0.99540 0.99933 1.01599 1.01996 Alpha virt. eigenvalues -- 1.03514 1.06894 1.07865 1.09295 1.09701 Alpha virt. eigenvalues -- 1.14489 1.16417 1.18902 1.18931 1.20332 Alpha virt. eigenvalues -- 1.25246 1.27127 1.28413 1.29036 1.29429 Alpha virt. eigenvalues -- 1.29827 1.34078 1.34258 1.35901 1.36763 Alpha virt. eigenvalues -- 1.36869 1.39655 1.45060 1.49648 1.52533 Alpha virt. eigenvalues -- 1.58736 1.63628 1.68991 1.73690 1.78916 Alpha virt. eigenvalues -- 1.82759 1.88326 1.91761 1.92036 1.93565 Alpha virt. eigenvalues -- 1.95499 2.00509 2.03702 2.03790 2.08438 Alpha virt. eigenvalues -- 2.15592 2.17725 2.41367 2.45309 2.50861 Alpha virt. eigenvalues -- 2.63278 3.31346 3.52760 3.65294 3.88668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.010557 -0.024678 0.198530 0.109137 0.384775 -0.027198 2 C -0.024678 5.457194 -0.052273 0.195080 0.001086 -0.010033 3 C 0.198530 -0.052273 5.473812 -0.027679 -0.011830 0.001045 4 C 0.109137 0.195080 -0.027679 6.003520 -0.027604 0.385241 5 H 0.384775 0.001086 -0.011830 -0.027604 0.396093 -0.000403 6 H -0.027198 -0.010033 0.001045 0.385241 -0.000403 0.395164 7 C -0.020766 0.329806 -0.102925 -0.038395 0.000053 0.000732 8 H -0.000137 -0.030356 0.002237 0.001407 0.000000 -0.000005 9 C -0.042931 -0.102922 0.327271 -0.021345 0.000843 0.000048 10 H 0.001390 0.002252 -0.030300 -0.000127 -0.000006 0.000000 11 H -0.023200 0.000073 0.393943 0.001030 0.000006 -0.000012 12 H 0.000880 0.393230 0.000053 -0.021372 -0.000012 0.000035 13 C -0.049361 -0.060475 0.257110 -0.005240 -0.001128 -0.000044 14 H -0.003233 0.002884 -0.044261 0.001148 0.001619 -0.000119 15 H 0.002433 0.003017 -0.048607 -0.000023 0.000005 0.000005 16 C -0.004429 0.257813 -0.060347 -0.046011 -0.000067 -0.001049 17 H 0.001051 -0.043989 0.002878 -0.003225 -0.000118 0.001547 18 H -0.000032 -0.049272 0.003018 0.002349 0.000005 0.000007 19 C 0.104906 0.002826 -0.031627 -0.063477 -0.025199 0.002155 20 O -0.077701 -0.000003 -0.001346 0.002654 -0.000324 -0.000003 21 O -0.094924 -0.000566 -0.000432 -0.093955 0.001266 0.001283 22 C -0.063066 -0.028047 0.003031 0.106503 0.002102 -0.025612 23 O 0.002661 -0.001653 -0.000003 -0.077828 -0.000002 -0.000354 7 8 9 10 11 12 1 C -0.020766 -0.000137 -0.042931 0.001390 -0.023200 0.000880 2 C 0.329806 -0.030356 -0.102922 0.002252 0.000073 0.393230 3 C -0.102925 0.002237 0.327271 -0.030300 0.393943 0.000053 4 C -0.038395 0.001407 -0.021345 -0.000127 0.001030 -0.021372 5 H 0.000053 0.000000 0.000843 -0.000006 0.000006 -0.000012 6 H 0.000732 -0.000005 0.000048 0.000000 -0.000012 0.000035 7 C 5.315115 0.398071 0.490658 -0.030866 0.003095 -0.034546 8 H 0.398071 0.394067 -0.030715 -0.001272 -0.000026 -0.001690 9 C 0.490658 -0.030715 5.318212 0.398193 -0.034724 0.003041 10 H -0.030866 -0.001272 0.398193 0.393575 -0.001717 -0.000026 11 H 0.003095 -0.000026 -0.034724 -0.001717 0.423285 0.000001 12 H -0.034546 -0.001690 0.003041 -0.000026 0.000001 0.420974 13 C 0.011601 0.000002 -0.103831 0.001383 -0.028824 0.002213 14 H -0.000409 0.000001 0.004245 -0.000016 -0.001188 -0.000042 15 H 0.000585 -0.000004 -0.000645 -0.000011 -0.001412 -0.000024 16 C -0.104357 0.001368 0.011343 0.000001 0.002234 -0.028650 17 H 0.004203 -0.000016 -0.000398 0.000001 -0.000042 -0.001249 18 H -0.000666 -0.000005 0.000614 -0.000004 -0.000023 -0.001324 19 C 0.002270 0.000048 -0.014172 0.000136 0.001634 -0.000050 20 O 0.000059 0.000000 -0.000799 0.000027 0.002057 0.000000 21 O 0.001312 -0.000074 0.001204 -0.000082 0.000028 0.000027 22 C -0.013063 0.000064 0.002306 0.000043 -0.000055 0.001610 23 O -0.000672 -0.000005 0.000059 0.000000 0.000000 0.002017 13 14 15 16 17 18 1 C -0.049361 -0.003233 0.002433 -0.004429 0.001051 -0.000032 2 C -0.060475 0.002884 0.003017 0.257813 -0.043989 -0.049272 3 C 0.257110 -0.044261 -0.048607 -0.060347 0.002878 0.003018 4 C -0.005240 0.001148 -0.000023 -0.046011 -0.003225 0.002349 5 H -0.001128 0.001619 0.000005 -0.000067 -0.000118 0.000005 6 H -0.000044 -0.000119 0.000005 -0.001049 0.001547 0.000007 7 C 0.011601 -0.000409 0.000585 -0.104357 0.004203 -0.000666 8 H 0.000002 0.000001 -0.000004 0.001368 -0.000016 -0.000005 9 C -0.103831 0.004245 -0.000645 0.011343 -0.000398 0.000614 10 H 0.001383 -0.000016 -0.000011 0.000001 0.000001 -0.000004 11 H -0.028824 -0.001188 -0.001412 0.002234 -0.000042 -0.000023 12 H 0.002213 -0.000042 -0.000024 -0.028650 -0.001249 -0.001324 13 C 5.435194 0.388655 0.390861 0.235903 -0.037829 -0.040979 14 H 0.388655 0.490319 -0.023583 -0.038215 -0.003482 0.001933 15 H 0.390861 -0.023583 0.481003 -0.040856 0.001900 -0.004701 16 C 0.235903 -0.038215 -0.040856 5.436338 0.388481 0.390295 17 H -0.037829 -0.003482 0.001900 0.388481 0.489203 -0.023656 18 H -0.040979 0.001933 -0.004701 0.390295 -0.023656 0.482062 19 C 0.001016 0.000053 -0.000029 -0.000087 -0.000001 0.000002 20 O 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 21 O -0.000014 0.000000 0.000000 -0.000012 0.000000 0.000000 22 C -0.000091 -0.000001 0.000002 0.000780 0.000046 -0.000026 23 O 0.000000 0.000000 0.000000 0.000013 0.000000 0.000000 19 20 21 22 23 1 C 0.104906 -0.077701 -0.094924 -0.063066 0.002661 2 C 0.002826 -0.000003 -0.000566 -0.028047 -0.001653 3 C -0.031627 -0.001346 -0.000432 0.003031 -0.000003 4 C -0.063477 0.002654 -0.093955 0.106503 -0.077828 5 H -0.025199 -0.000324 0.001266 0.002102 -0.000002 6 H 0.002155 -0.000003 0.001283 -0.025612 -0.000354 7 C 0.002270 0.000059 0.001312 -0.013063 -0.000672 8 H 0.000048 0.000000 -0.000074 0.000064 -0.000005 9 C -0.014172 -0.000799 0.001204 0.002306 0.000059 10 H 0.000136 0.000027 -0.000082 0.000043 0.000000 11 H 0.001634 0.002057 0.000028 -0.000055 0.000000 12 H -0.000050 0.000000 0.000027 0.001610 0.002017 13 C 0.001016 0.000014 -0.000014 -0.000091 0.000000 14 H 0.000053 0.000000 0.000000 -0.000001 0.000000 15 H -0.000029 0.000000 0.000000 0.000002 0.000000 16 C -0.000087 0.000000 -0.000012 0.000780 0.000013 17 H -0.000001 0.000000 0.000000 0.000046 0.000000 18 H 0.000002 0.000000 0.000000 -0.000026 0.000000 19 C 4.449477 0.559055 0.199125 -0.078651 -0.000811 20 O 0.559055 8.144874 -0.040493 -0.000772 -0.000001 21 O 0.199125 -0.040493 8.547755 0.197921 -0.040342 22 C -0.078651 -0.000772 0.197921 4.448084 0.560104 23 O -0.000811 -0.000001 -0.040342 0.560104 8.145355 Mulliken atomic charges: 1 1 C -0.384665 2 C -0.240993 3 C -0.251298 4 C -0.381788 5 H 0.278838 6 H 0.277571 7 C -0.210896 8 H 0.267041 9 C -0.205555 10 H 0.267422 11 H 0.263838 12 H 0.264903 13 C -0.396136 14 H 0.223692 15 H 0.240084 16 C -0.400487 17 H 0.224694 18 H 0.240404 19 C 0.891403 20 O -0.587300 21 O -0.679026 22 C 0.886788 23 O -0.588537 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105827 2 C 0.023910 3 C 0.012540 4 C -0.104217 7 C 0.056145 9 C 0.061868 13 C 0.067641 16 C 0.064611 19 C 0.891403 20 O -0.587300 21 O -0.679026 22 C 0.886788 23 O -0.588537 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1904.6892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8201 Y= 0.0047 Z= -2.0187 Tot= 7.1126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.7402 YY= -85.9087 ZZ= -70.3443 XY= 0.1869 XZ= 2.0359 YZ= 0.1005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7424 YY= -4.9110 ZZ= 10.6534 XY= 0.1869 XZ= 2.0359 YZ= 0.1005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.3050 YYY= 0.0666 ZZZ= 0.7703 XYY= 34.4457 XXY= -0.1528 XXZ= -11.9304 XZZ= -8.5675 YZZ= -0.0014 YYZ= -0.1648 XYZ= -0.0511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1285.9660 YYYY= -886.6224 ZZZZ= -355.6017 XXXY= 1.1126 XXXZ= 7.8761 YYYX= 0.7117 YYYZ= 0.2664 ZZZX= -16.7327 ZZZY= -0.0432 XXYY= -408.2551 XXZZ= -280.2857 YYZZ= -179.5252 XXYZ= 0.3215 YYXZ= 1.3276 ZZXY= 0.2288 N-N= 8.160120701306D+02 E-N=-3.048569564959D+03 KE= 6.034333074365D+02 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 0.035443906 -0.020573661 0.027815921 2 6 -0.036887411 -0.009064587 -0.033014622 3 6 -0.036452194 0.009248171 -0.031382323 4 6 0.036455153 0.020524004 0.029748405 5 1 -0.004227843 0.005209326 0.006727471 6 1 -0.004579420 -0.005371782 0.006496014 7 6 -0.003265584 -0.018294711 0.005375193 8 1 0.003798609 -0.004889688 -0.006993319 9 6 -0.003325988 0.018097639 0.005621301 10 1 0.003739088 0.005193859 -0.006779373 11 1 0.001748925 0.008928646 0.001108359 12 1 0.001809456 -0.008994537 0.000853750 13 6 0.004987920 -0.003178254 -0.002137260 14 1 0.000137142 0.002833088 0.008366076 15 1 -0.007049224 0.003097420 -0.004092070 16 6 0.005267422 0.003273150 -0.002000013 17 1 0.000054150 -0.003243124 0.008272720 18 1 -0.007134241 -0.002842184 -0.004159460 19 6 -0.021900659 -0.015290023 0.014336703 20 8 0.014781014 0.038330586 -0.007501008 21 8 0.023842791 0.000249560 -0.023758395 22 6 -0.022388050 0.014882596 0.014360346 23 8 0.015145038 -0.038125494 -0.007264415 ------------------------------------------------------------------- Cartesian Forces: Max 0.038330586 RMS 0.016215087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041760089 RMS 0.006827274 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00484 0.00910 0.00960 0.01105 0.01415 Eigenvalues --- 0.01674 0.01729 0.01938 0.02136 0.02799 Eigenvalues --- 0.02986 0.03157 0.03250 0.03311 0.04204 Eigenvalues --- 0.04438 0.04655 0.04701 0.05057 0.05859 Eigenvalues --- 0.06751 0.07110 0.07560 0.07587 0.08332 Eigenvalues --- 0.08585 0.08983 0.09742 0.10288 0.10360 Eigenvalues --- 0.11043 0.12842 0.13030 0.14789 0.15636 Eigenvalues --- 0.15793 0.19088 0.21308 0.23863 0.24969 Eigenvalues --- 0.24973 0.27124 0.27665 0.28644 0.28894 Eigenvalues --- 0.29975 0.30151 0.31237 0.31485 0.33359 Eigenvalues --- 0.34018 0.34064 0.34319 0.34341 0.34376 Eigenvalues --- 0.35506 0.35515 0.36167 0.38777 0.39866 Eigenvalues --- 0.47970 0.98471 0.98482 Eigenvectors required to have negative eigenvalues: D89 D90 D92 D93 D88 1 0.23964 0.23858 0.23857 0.23750 0.20808 D91 D86 D87 D85 D67 1 0.20700 0.20644 0.20537 0.17487 -0.16556 RFO step: Lambda0=4.837465875D-03 Lambda=-3.68314195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.027 Iteration 1 RMS(Cart)= 0.08997917 RMS(Int)= 0.07903450 Iteration 2 RMS(Cart)= 0.05944128 RMS(Int)= 0.01669075 Iteration 3 RMS(Cart)= 0.01353552 RMS(Int)= 0.00383118 Iteration 4 RMS(Cart)= 0.00029865 RMS(Int)= 0.00381895 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00381895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 -0.02419 0.00000 -0.04838 -0.04995 3.72950 R2 2.74891 -0.00564 0.00000 0.00003 -0.00516 2.74375 R3 2.04798 -0.00039 0.00000 -0.00121 -0.00246 2.04552 R4 4.65605 -0.01387 0.00000 -0.01803 -0.01812 4.63793 R5 2.82451 -0.00812 0.00000 -0.00115 -0.00199 2.82252 R6 3.86577 -0.02449 0.00000 0.03662 0.03532 3.90109 R7 4.66026 -0.01448 0.00000 0.02766 0.02850 4.68875 R8 2.73163 -0.00092 0.00000 -0.01268 -0.01281 2.71882 R9 2.05427 -0.00082 0.00000 -0.00209 -0.00083 2.05344 R10 2.89199 -0.00377 0.00000 -0.00133 -0.00039 2.89160 R11 4.59762 -0.01430 0.00000 -0.03372 -0.03277 4.56485 R12 2.73770 -0.00113 0.00000 0.01243 0.01232 2.75002 R13 2.05501 -0.00075 0.00000 0.00159 0.00270 2.05771 R14 2.89504 -0.00379 0.00000 0.00056 0.00171 2.89675 R15 2.04616 -0.00052 0.00000 0.00109 -0.00050 2.04566 R16 4.72672 -0.01417 0.00000 0.01321 0.01282 4.73955 R17 2.81460 -0.00796 0.00000 0.00004 -0.00068 2.81391 R18 2.04861 -0.00932 0.00000 -0.00064 -0.00064 2.04797 R19 2.57183 -0.02263 0.00000 -0.00128 -0.00154 2.57028 R20 2.04847 -0.00930 0.00000 -0.00064 -0.00064 2.04783 R21 2.06795 -0.00883 0.00000 -0.00063 -0.00063 2.06732 R22 2.07223 -0.00872 0.00000 -0.00062 -0.00062 2.07160 R23 2.96219 -0.00624 0.00000 -0.00081 0.00197 2.96416 R24 2.06758 -0.00888 0.00000 -0.00063 -0.00063 2.06695 R25 2.07299 -0.00873 0.00000 -0.00062 -0.00062 2.07237 R26 2.29253 -0.04176 0.00000 -0.00110 -0.00110 2.29143 R27 2.70066 -0.02387 0.00000 -0.00189 0.00025 2.70092 R28 2.70880 -0.02415 0.00000 -0.00119 0.00098 2.70978 R29 2.29257 -0.04166 0.00000 -0.00110 -0.00110 2.29147 A1 1.88864 0.00054 0.00000 -0.01650 -0.01944 1.86920 A2 1.74983 -0.00064 0.00000 0.00633 0.00699 1.75682 A3 2.12177 -0.00098 0.00000 0.00503 0.00508 2.12685 A4 2.33513 0.00130 0.00000 -0.01518 -0.01828 2.31686 A5 1.86858 -0.00309 0.00000 0.00486 0.00613 1.87472 A6 1.47392 0.00286 0.00000 -0.00640 -0.00585 1.46807 A7 2.04196 0.00055 0.00000 -0.00749 -0.00856 2.03340 A8 1.56005 0.00096 0.00000 0.01733 0.01932 1.57938 A9 1.78989 -0.00119 0.00000 -0.00672 -0.00239 1.78749 A10 1.73500 0.00010 0.00000 0.06770 0.06316 1.79816 A11 2.23725 -0.00020 0.00000 -0.00778 -0.00466 2.23259 A12 1.51025 0.00316 0.00000 0.00176 0.00104 1.51129 A13 1.52810 -0.00022 0.00000 0.05654 0.05647 1.58457 A14 2.04967 0.00095 0.00000 0.02174 0.02187 2.07154 A15 2.01930 0.00037 0.00000 -0.04809 -0.05547 1.96383 A16 2.02222 -0.00399 0.00000 -0.00495 0.00182 2.02404 A17 1.79804 -0.00125 0.00000 0.00620 0.01046 1.80850 A18 1.75255 0.00009 0.00000 -0.06884 -0.07293 1.67963 A19 2.25053 -0.00024 0.00000 0.00670 0.00954 2.26007 A20 1.50021 0.00314 0.00000 0.00046 0.00010 1.50031 A21 1.55269 -0.00024 0.00000 -0.05610 -0.05526 1.49743 A22 2.04198 0.00091 0.00000 -0.02232 -0.02216 2.01983 A23 2.01429 0.00041 0.00000 0.04867 0.04090 2.05519 A24 2.01559 -0.00404 0.00000 0.00485 0.01167 2.02726 A25 1.87038 0.00052 0.00000 0.01562 0.01291 1.88329 A26 2.13217 -0.00086 0.00000 -0.00472 -0.00488 2.12729 A27 2.30925 0.00129 0.00000 0.01388 0.01137 2.32062 A28 1.87586 -0.00308 0.00000 -0.00528 -0.00421 1.87166 A29 1.73833 -0.00076 0.00000 -0.00687 -0.00601 1.73231 A30 1.48024 0.00293 0.00000 0.00798 0.00835 1.48859 A31 2.05103 0.00061 0.00000 0.00659 0.00572 2.05675 A32 1.54272 0.00081 0.00000 -0.01646 -0.01454 1.52818 A33 2.10037 -0.00044 0.00000 0.01334 0.01547 2.11584 A34 2.04617 0.00136 0.00000 -0.02066 -0.02541 2.02076 A35 2.12421 -0.00075 0.00000 0.01160 0.01406 2.13828 A36 2.04510 0.00151 0.00000 0.02026 0.01632 2.06142 A37 2.10013 -0.00047 0.00000 -0.01317 -0.01145 2.08868 A38 2.12449 -0.00086 0.00000 -0.01149 -0.00931 2.11518 A39 1.91898 0.00047 0.00000 -0.03946 -0.03489 1.88408 A40 1.88086 0.00053 0.00000 0.04010 0.04778 1.92864 A41 1.94423 -0.00142 0.00000 0.00042 -0.02340 1.92083 A42 1.87515 -0.00034 0.00000 0.00130 -0.00156 1.87359 A43 1.93388 0.00149 0.00000 -0.03247 -0.02731 1.90657 A44 1.90864 -0.00072 0.00000 0.03281 0.03967 1.94830 A45 1.94387 -0.00139 0.00000 -0.00060 -0.02454 1.91933 A46 1.92022 0.00043 0.00000 0.03811 0.04637 1.96659 A47 1.88034 0.00048 0.00000 -0.03861 -0.03440 1.84594 A48 1.93504 0.00149 0.00000 0.03002 0.03747 1.97251 A49 1.90816 -0.00071 0.00000 -0.03025 -0.02554 1.88262 A50 1.87402 -0.00030 0.00000 -0.00135 -0.00426 1.86976 A51 2.28292 0.00071 0.00000 0.00110 0.00212 2.28504 A52 1.87511 -0.00092 0.00000 -0.00053 -0.00340 1.87171 A53 2.12433 0.00024 0.00000 0.00108 0.00210 2.12643 A54 1.91463 0.00786 0.00000 0.00075 0.00147 1.91610 A55 1.87277 -0.00091 0.00000 0.00066 -0.00206 1.87071 A56 2.28878 0.00072 0.00000 -0.00102 0.00002 2.28880 A57 2.12093 0.00021 0.00000 -0.00110 -0.00017 2.12076 D1 0.98696 -0.00128 0.00000 0.04909 0.05109 1.03805 D2 -1.09626 -0.00133 0.00000 0.01971 0.03012 -1.06614 D3 -0.96654 0.00222 0.00000 0.04642 0.04780 -0.91874 D4 -3.04976 0.00217 0.00000 0.01705 0.02683 -3.02294 D5 -0.01783 -0.00005 0.00000 -0.07568 -0.07552 -0.09335 D6 1.96059 0.00611 0.00000 -0.07051 -0.07039 1.89020 D7 -0.05245 0.00062 0.00000 -0.09402 -0.09175 -0.14420 D8 -1.87266 0.00187 0.00000 -0.07229 -0.07236 -1.94502 D9 -2.01594 -0.00604 0.00000 -0.07373 -0.07366 -2.08960 D10 -0.03753 0.00012 0.00000 -0.06855 -0.06852 -0.10605 D11 -2.05057 -0.00537 0.00000 -0.09207 -0.08988 -2.14045 D12 2.41241 -0.00413 0.00000 -0.07034 -0.07049 2.34192 D13 0.00138 -0.00077 0.00000 -0.09570 -0.09773 -0.09635 D14 1.97979 0.00539 0.00000 -0.09053 -0.09260 1.88719 D15 -0.03325 -0.00010 0.00000 -0.11404 -0.11395 -0.14720 D16 -1.85346 0.00115 0.00000 -0.09231 -0.09456 -1.94802 D17 1.85460 -0.00190 0.00000 -0.07335 -0.07323 1.78137 D18 -2.45017 0.00426 0.00000 -0.06817 -0.06809 -2.51827 D19 1.81997 -0.00123 0.00000 -0.09169 -0.08945 1.73052 D20 -0.00024 0.00001 0.00000 -0.06996 -0.07006 -0.07030 D21 -1.23433 -0.00141 0.00000 0.00109 -0.00050 -1.23484 D22 1.86318 -0.00071 0.00000 0.04503 0.04311 1.90629 D23 3.07985 -0.00074 0.00000 0.01500 0.01595 3.09580 D24 -0.10582 -0.00004 0.00000 0.05893 0.05956 -0.04626 D25 0.62874 0.00382 0.00000 0.00964 0.01022 0.63896 D26 -2.55693 0.00452 0.00000 0.05358 0.05383 -2.50309 D27 -0.82778 0.00016 0.00000 0.00741 0.00648 -0.82130 D28 2.26974 0.00085 0.00000 0.05135 0.05009 2.31983 D29 -0.95525 0.00126 0.00000 0.04801 0.04597 -0.90928 D30 0.99570 -0.00225 0.00000 0.04428 0.04286 1.03856 D31 1.12442 0.00132 0.00000 0.01789 0.00774 1.13216 D32 3.07536 -0.00219 0.00000 0.01417 0.00464 3.08000 D33 -1.89648 -0.00163 0.00000 -0.00573 -0.00782 -1.90430 D34 1.07921 -0.00056 0.00000 0.02358 0.02329 1.10250 D35 -1.87001 -0.00134 0.00000 -0.03256 -0.03352 -1.90352 D36 1.10568 -0.00026 0.00000 -0.00324 -0.00241 1.10328 D37 0.02821 0.00423 0.00000 -0.01436 -0.01362 0.01459 D38 3.00390 0.00531 0.00000 0.01496 0.01749 3.02139 D39 2.51855 -0.00121 0.00000 -0.06303 -0.05858 2.45996 D40 -0.78895 -0.00014 0.00000 -0.03371 -0.02747 -0.81642 D41 -1.15126 0.00014 0.00000 0.28287 0.28334 -0.86791 D42 1.00164 0.00139 0.00000 0.34782 0.34812 1.34976 D43 3.03942 0.00153 0.00000 0.34488 0.34750 -2.89627 D44 -1.55007 -0.00082 0.00000 0.28970 0.28798 -1.26210 D45 0.60282 0.00043 0.00000 0.35465 0.35276 0.95558 D46 2.64060 0.00057 0.00000 0.35171 0.35213 2.99274 D47 0.74973 -0.00105 0.00000 0.29700 0.29457 1.04430 D48 2.90262 0.00019 0.00000 0.36195 0.35935 -3.02121 D49 -1.34278 0.00034 0.00000 0.35901 0.35873 -0.98405 D50 -3.03273 -0.00457 0.00000 0.25958 0.25933 -2.77340 D51 -0.87984 -0.00333 0.00000 0.32453 0.32411 -0.55573 D52 1.15794 -0.00318 0.00000 0.32159 0.32349 1.48143 D53 -1.09042 0.00057 0.00000 0.02402 0.02431 -1.06611 D54 1.87856 0.00164 0.00000 -0.00494 -0.00283 1.87573 D55 -1.13601 0.00025 0.00000 -0.00490 -0.00592 -1.14193 D56 1.83297 0.00133 0.00000 -0.03387 -0.03306 1.79991 D57 -3.02198 -0.00524 0.00000 0.01173 0.00897 -3.01302 D58 -0.05301 -0.00416 0.00000 -0.01724 -0.01817 -0.07118 D59 0.80110 0.00012 0.00000 -0.03393 -0.03983 0.76127 D60 -2.51311 0.00120 0.00000 -0.06289 -0.06697 -2.58008 D61 -0.98295 -0.00139 0.00000 0.35204 0.35197 -0.63098 D62 -3.02170 -0.00154 0.00000 0.34909 0.34668 -2.67503 D63 1.16783 -0.00014 0.00000 0.28300 0.28062 1.44846 D64 -0.57290 -0.00040 0.00000 0.35917 0.36112 -0.21178 D65 -2.61166 -0.00055 0.00000 0.35621 0.35582 -2.25583 D66 1.57788 0.00085 0.00000 0.29012 0.28977 1.86765 D67 -2.90163 -0.00014 0.00000 0.36629 0.36868 -2.53295 D68 1.34280 -0.00029 0.00000 0.36333 0.36338 1.70618 D69 -0.75084 0.00111 0.00000 0.29724 0.29733 -0.45352 D70 0.91101 0.00321 0.00000 0.33246 0.33298 1.24399 D71 -1.12774 0.00306 0.00000 0.32951 0.32768 -0.80006 D72 3.06180 0.00446 0.00000 0.26342 0.26163 -2.95976 D73 0.10581 0.00003 0.00000 0.05625 0.05557 0.16138 D74 -3.07679 0.00073 0.00000 0.01414 0.01338 -3.06342 D75 -1.84082 0.00072 0.00000 0.04358 0.04519 -1.79563 D76 1.25976 0.00141 0.00000 0.00147 0.00300 1.26275 D77 2.59287 -0.00456 0.00000 0.04968 0.04906 2.64194 D78 -0.58973 -0.00387 0.00000 0.00757 0.00687 -0.58286 D79 -2.23642 -0.00087 0.00000 0.04942 0.05023 -2.18619 D80 0.86416 -0.00018 0.00000 0.00731 0.00804 0.87220 D81 -0.00947 0.00003 0.00000 -0.07811 -0.07807 -0.08755 D82 -2.97588 -0.00111 0.00000 -0.04859 -0.05033 -3.02621 D83 2.96380 0.00115 0.00000 -0.04825 -0.04645 2.91735 D84 -0.00261 0.00001 0.00000 -0.01873 -0.01871 -0.02131 D85 -0.00033 -0.00002 0.00000 -0.38715 -0.38413 -0.38446 D86 -2.14475 -0.00065 0.00000 -0.45710 -0.45407 -2.59882 D87 2.07564 -0.00074 0.00000 -0.45475 -0.45494 1.62070 D88 2.14193 0.00064 0.00000 -0.46059 -0.46075 1.68118 D89 -0.00249 0.00002 0.00000 -0.53053 -0.53069 -0.53318 D90 -2.06529 -0.00007 0.00000 -0.52818 -0.53156 -2.59685 D91 -2.07748 0.00068 0.00000 -0.45822 -0.45520 -2.53268 D92 2.06129 0.00005 0.00000 -0.52816 -0.52514 1.53614 D93 -0.00151 -0.00004 0.00000 -0.52581 -0.52601 -0.52752 D94 0.17609 0.00123 0.00000 -0.02427 -0.02510 0.15099 D95 -3.00472 0.00187 0.00000 0.01483 0.01370 -2.99102 D96 -0.17609 -0.00122 0.00000 -0.01962 -0.01869 -0.19478 D97 3.00173 -0.00185 0.00000 0.01759 0.01857 3.02030 Item Value Threshold Converged? Maximum Force 0.041760 0.000450 NO RMS Force 0.006827 0.000300 NO Maximum Displacement 0.895846 0.001800 NO RMS Displacement 0.150644 0.001200 NO Predicted change in Energy= 1.126716D-02 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 0 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.9736 -DE/DX = -0.0242 ! ! R2 R(1,4) 1.4519 -DE/DX = -0.0056 ! ! R3 R(1,5) 1.0824 -DE/DX = -0.0004 ! ! R4 R(1,11) 2.4543 -DE/DX = -0.0139 ! ! R5 R(1,19) 1.4936 -DE/DX = -0.0081 ! ! R6 R(2,4) 2.0644 -DE/DX = -0.0245 ! ! R7 R(2,6) 2.4812 -DE/DX = -0.0145 ! ! R8 R(2,7) 1.4387 -DE/DX = -0.0009 ! ! R9 R(2,12) 1.0866 -DE/DX = -0.0008 ! ! R10 R(2,16) 1.5302 -DE/DX = -0.0038 ! ! R11 R(3,5) 2.4156 -DE/DX = -0.0143 ! ! R12 R(3,9) 1.4552 -DE/DX = -0.0011 ! ! R13 R(3,11) 1.0889 -DE/DX = -0.0007 ! ! R14 R(3,13) 1.5329 -DE/DX = -0.0038 ! ! R15 R(4,6) 1.0825 -DE/DX = -0.0005 ! ! R16 R(4,12) 2.5081 -DE/DX = -0.0142 ! ! R17 R(4,22) 1.4891 -DE/DX = -0.008 ! ! R18 R(7,8) 1.0837 -DE/DX = -0.0093 ! ! R19 R(7,9) 1.3601 -DE/DX = -0.0226 ! ! R20 R(9,10) 1.0837 -DE/DX = -0.0093 ! ! R21 R(13,14) 1.094 -DE/DX = -0.0088 ! ! R22 R(13,15) 1.0962 -DE/DX = -0.0087 ! ! R23 R(13,16) 1.5686 -DE/DX = -0.0062 ! ! R24 R(16,17) 1.0938 -DE/DX = -0.0089 ! ! R25 R(16,18) 1.0967 -DE/DX = -0.0087 ! ! R26 R(19,20) 1.2126 -DE/DX = -0.0418 ! ! R27 R(19,21) 1.4293 -DE/DX = -0.0239 ! ! R28 R(21,22) 1.434 -DE/DX = -0.0241 ! ! R29 R(22,23) 1.2126 -DE/DX = -0.0417 ! ! A1 A(3,1,4) 107.0972 -DE/DX = 0.0005 ! ! A2 A(3,1,19) 100.6583 -DE/DX = -0.0006 ! ! A3 A(4,1,5) 121.8594 -DE/DX = -0.001 ! ! A4 A(4,1,11) 132.7461 -DE/DX = 0.0013 ! ! A5 A(4,1,19) 107.4133 -DE/DX = -0.0031 ! ! A6 A(5,1,11) 84.1144 -DE/DX = 0.0029 ! ! A7 A(5,1,19) 116.5054 -DE/DX = 0.0005 ! ! A8 A(11,1,19) 90.4917 -DE/DX = 0.001 ! ! A9 A(4,2,7) 102.4157 -DE/DX = -0.0012 ! ! A10 A(4,2,16) 103.0269 -DE/DX = 0.0001 ! ! A11 A(6,2,7) 127.918 -DE/DX = -0.0002 ! ! A12 A(6,2,12) 86.5903 -DE/DX = 0.0032 ! ! A13 A(6,2,16) 90.789 -DE/DX = -0.0002 ! ! A14 A(7,2,12) 118.6907 -DE/DX = 0.001 ! ! A15 A(7,2,16) 112.5193 -DE/DX = 0.0004 ! ! A16 A(12,2,16) 115.9688 -DE/DX = -0.004 ! ! A17 A(1,3,9) 103.6193 -DE/DX = -0.0012 ! ! A18 A(1,3,13) 96.2356 -DE/DX = 0.0001 ! ! A19 A(5,3,9) 129.4923 -DE/DX = -0.0002 ! ! A20 A(5,3,11) 85.9613 -DE/DX = 0.0031 ! ! A21 A(5,3,13) 85.7963 -DE/DX = -0.0002 ! ! A22 A(9,3,11) 115.7275 -DE/DX = 0.0009 ! ! A23 A(9,3,13) 117.7534 -DE/DX = 0.0004 ! ! A24 A(11,3,13) 116.1535 -DE/DX = -0.004 ! ! A25 A(1,4,2) 107.9043 -DE/DX = 0.0005 ! ! A26 A(1,4,6) 121.8848 -DE/DX = -0.0009 ! ! A27 A(1,4,12) 132.9617 -DE/DX = 0.0013 ! ! A28 A(1,4,22) 107.238 -DE/DX = -0.0031 ! ! A29 A(2,4,22) 99.2542 -DE/DX = -0.0008 ! ! A30 A(6,4,12) 85.2898 -DE/DX = 0.0029 ! ! A31 A(6,4,22) 117.8432 -DE/DX = 0.0006 ! ! A32 A(12,4,22) 87.5582 -DE/DX = 0.0008 ! ! A33 A(2,7,8) 121.2289 -DE/DX = -0.0004 ! ! A34 A(2,7,9) 115.781 -DE/DX = 0.0014 ! ! A35 A(8,7,9) 122.5142 -DE/DX = -0.0007 ! ! A36 A(3,9,7) 118.1104 -DE/DX = 0.0015 ! ! A37 A(3,9,10) 119.6726 -DE/DX = -0.0005 ! ! A38 A(7,9,10) 121.1907 -DE/DX = -0.0009 ! ! A39 A(3,13,14) 107.9499 -DE/DX = 0.0005 ! ! A40 A(3,13,15) 110.5029 -DE/DX = 0.0005 ! ! A41 A(3,13,16) 110.0554 -DE/DX = -0.0014 ! ! A42 A(14,13,15) 107.349 -DE/DX = -0.0003 ! ! A43 A(14,13,16) 109.2386 -DE/DX = 0.0015 ! ! A44 A(15,13,16) 111.6296 -DE/DX = -0.0007 ! ! A45 A(2,16,13) 109.9696 -DE/DX = -0.0014 ! ! A46 A(2,16,17) 112.6774 -DE/DX = 0.0004 ! ! A47 A(2,16,18) 105.7644 -DE/DX = 0.0005 ! ! A48 A(13,16,17) 113.0166 -DE/DX = 0.0015 ! ! A49 A(13,16,18) 107.8661 -DE/DX = -0.0007 ! ! A50 A(17,16,18) 107.1292 -DE/DX = -0.0003 ! ! A51 A(1,19,20) 130.9232 -DE/DX = 0.0007 ! ! A52 A(1,19,21) 107.2413 -DE/DX = -0.0009 ! ! A53 A(20,19,21) 121.8355 -DE/DX = 0.0002 ! ! A54 A(19,21,22) 109.7846 -DE/DX = 0.0079 ! ! A55 A(4,22,21) 107.1836 -DE/DX = -0.0009 ! ! A56 A(4,22,23) 131.1384 -DE/DX = 0.0007 ! ! A57 A(21,22,23) 121.5105 -DE/DX = 0.0002 ! ! D1 D(4,1,3,9) 59.4761 -DE/DX = -0.0013 ! ! D2 D(4,1,3,13) -61.0855 -DE/DX = -0.0013 ! ! D3 D(19,1,3,9) -52.6399 -DE/DX = 0.0022 ! ! D4 D(19,1,3,13) -173.2015 -DE/DX = 0.0022 ! ! D5 D(3,1,4,2) -5.3486 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 108.3003 -DE/DX = 0.0061 ! ! D7 D(3,1,4,12) -8.2621 -DE/DX = 0.0006 ! ! D8 D(3,1,4,22) -111.4412 -DE/DX = 0.0019 ! ! D9 D(5,1,4,2) -119.7251 -DE/DX = -0.006 ! ! D10 D(5,1,4,6) -6.0762 -DE/DX = 0.0001 ! ! D11 D(5,1,4,12) -122.6386 -DE/DX = -0.0054 ! ! D12 D(5,1,4,22) 134.1823 -DE/DX = -0.0041 ! ! D13 D(11,1,4,2) -5.5206 -DE/DX = -0.0008 ! ! D14 D(11,1,4,6) 108.1283 -DE/DX = 0.0054 ! ! D15 D(11,1,4,12) -8.4341 -DE/DX = -0.0001 ! ! D16 D(11,1,4,22) -111.6132 -DE/DX = 0.0011 ! ! D17 D(19,1,4,2) 102.065 -DE/DX = -0.0019 ! ! D18 D(19,1,4,6) -144.2861 -DE/DX = 0.0043 ! ! D19 D(19,1,4,12) 99.1515 -DE/DX = -0.0012 ! ! D20 D(19,1,4,22) -4.0276 -DE/DX = 0.0 ! ! D21 D(3,1,19,20) -70.751 -DE/DX = -0.0014 ! ! D22 D(3,1,19,21) 109.2223 -DE/DX = -0.0007 ! ! D23 D(4,1,19,20) 177.3761 -DE/DX = -0.0007 ! ! D24 D(4,1,19,21) -2.6505 -DE/DX = 0.0 ! ! D25 D(5,1,19,20) 36.6099 -DE/DX = 0.0038 ! ! D26 D(5,1,19,21) -143.4167 -DE/DX = 0.0045 ! ! D27 D(11,1,19,20) -47.0569 -DE/DX = 0.0002 ! ! D28 D(11,1,19,21) 132.9165 -DE/DX = 0.0009 ! ! D29 D(7,2,4,1) -52.0978 -DE/DX = 0.0013 ! ! D30 D(7,2,4,22) 59.5051 -DE/DX = -0.0022 ! ! D31 D(16,2,4,1) 64.8681 -DE/DX = 0.0013 ! ! D32 D(16,2,4,22) 176.471 -DE/DX = -0.0022 ! ! D33 D(4,2,7,8) -109.1086 -DE/DX = -0.0016 ! ! D34 D(4,2,7,9) 63.1685 -DE/DX = -0.0006 ! ! D35 D(6,2,7,8) -109.0638 -DE/DX = -0.0013 ! ! D36 D(6,2,7,9) 63.2133 -DE/DX = -0.0003 ! ! D37 D(12,2,7,8) 0.8358 -DE/DX = 0.0042 ! ! D38 D(12,2,7,9) 173.1129 -DE/DX = 0.0053 ! ! D39 D(16,2,7,8) 140.9455 -DE/DX = -0.0012 ! ! D40 D(16,2,7,9) -46.7775 -DE/DX = -0.0001 ! ! D41 D(4,2,16,13) -49.7278 -DE/DX = 0.0001 ! ! D42 D(4,2,16,17) 77.3356 -DE/DX = 0.0014 ! ! D43 D(4,2,16,18) -165.9439 -DE/DX = 0.0015 ! ! D44 D(6,2,16,13) -72.3128 -DE/DX = -0.0008 ! ! D45 D(6,2,16,17) 54.7507 -DE/DX = 0.0004 ! ! D46 D(6,2,16,18) 171.4712 -DE/DX = 0.0006 ! ! D47 D(7,2,16,13) 59.8339 -DE/DX = -0.0011 ! ! D48 D(7,2,16,17) -173.1026 -DE/DX = 0.0002 ! ! D49 D(7,2,16,18) -56.3821 -DE/DX = 0.0003 ! ! D50 D(12,2,16,13) -158.9043 -DE/DX = -0.0046 ! ! D51 D(12,2,16,17) -31.8409 -DE/DX = -0.0033 ! ! D52 D(12,2,16,18) 84.8796 -DE/DX = -0.0032 ! ! D53 D(1,3,9,7) -61.0837 -DE/DX = 0.0006 ! ! D54 D(1,3,9,10) 107.4712 -DE/DX = 0.0016 ! ! D55 D(5,3,9,7) -65.4278 -DE/DX = 0.0003 ! ! D56 D(5,3,9,10) 103.1272 -DE/DX = 0.0013 ! ! D57 D(11,3,9,7) -172.6331 -DE/DX = -0.0052 ! ! D58 D(11,3,9,10) -4.0782 -DE/DX = -0.0042 ! ! D59 D(13,3,9,7) 43.6174 -DE/DX = 0.0001 ! ! D60 D(13,3,9,10) -147.8277 -DE/DX = 0.0012 ! ! D61 D(1,3,13,14) -36.1523 -DE/DX = -0.0014 ! ! D62 D(1,3,13,15) -153.2678 -DE/DX = -0.0015 ! ! D63 D(1,3,13,16) 82.9904 -DE/DX = -0.0001 ! ! D64 D(5,3,13,14) -12.1342 -DE/DX = -0.0004 ! ! D65 D(5,3,13,15) -129.2498 -DE/DX = -0.0005 ! ! D66 D(5,3,13,16) 107.0084 -DE/DX = 0.0009 ! ! D67 D(9,3,13,14) -145.1273 -DE/DX = -0.0001 ! ! D68 D(9,3,13,15) 97.7571 -DE/DX = -0.0003 ! ! D69 D(9,3,13,16) -25.9847 -DE/DX = 0.0011 ! ! D70 D(11,3,13,14) 71.2756 -DE/DX = 0.0032 ! ! D71 D(11,3,13,15) -45.84 -DE/DX = 0.0031 ! ! D72 D(11,3,13,16) -169.5818 -DE/DX = 0.0045 ! ! D73 D(1,4,22,21) 9.2463 -DE/DX = 0.0 ! ! D74 D(1,4,22,23) -175.5209 -DE/DX = 0.0007 ! ! D75 D(2,4,22,21) -102.8823 -DE/DX = 0.0007 ! ! D76 D(2,4,22,23) 72.3505 -DE/DX = 0.0014 ! ! D77 D(6,4,22,21) 151.3718 -DE/DX = -0.0046 ! ! D78 D(6,4,22,23) -33.3954 -DE/DX = -0.0039 ! ! D79 D(12,4,22,21) -125.2592 -DE/DX = -0.0009 ! ! D80 D(12,4,22,23) 49.9736 -DE/DX = -0.0002 ! ! D81 D(2,7,9,3) -5.016 -DE/DX = 0.0 ! ! D82 D(2,7,9,10) -173.3889 -DE/DX = -0.0011 ! ! D83 D(8,7,9,3) 167.1519 -DE/DX = 0.0012 ! ! D84 D(8,7,9,10) -1.221 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -22.0279 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) -148.9015 -DE/DX = -0.0006 ! ! D87 D(3,13,16,18) 92.8595 -DE/DX = -0.0007 ! ! D88 D(14,13,16,2) 96.3243 -DE/DX = 0.0006 ! ! D89 D(14,13,16,17) -30.5492 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) -148.7883 -DE/DX = -0.0001 ! ! D91 D(15,13,16,2) -145.1118 -DE/DX = 0.0007 ! ! D92 D(15,13,16,17) 88.0146 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -30.2245 -DE/DX = 0.0 ! ! D94 D(1,19,21,22) 8.6509 -DE/DX = 0.0012 ! ! D95 D(20,19,21,22) -171.3728 -DE/DX = 0.0019 ! ! D96 D(19,21,22,4) -11.16 -DE/DX = -0.0012 ! ! D97 D(19,21,22,23) 173.0502 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283710 -0.724110 -1.008146 2 6 0 1.200160 1.342494 0.250639 3 6 0 1.192953 -1.341046 0.191376 4 6 0 -0.290772 0.730535 -1.009294 5 1 0 -0.047427 -1.291034 -1.901043 6 1 0 -0.028644 1.307537 -1.887228 7 6 0 0.873815 0.656175 1.480264 8 1 0 0.492101 1.208819 2.331210 9 6 0 0.875694 -0.704513 1.453512 10 1 0 0.497834 -1.291453 2.282842 11 1 0 1.082307 -2.421738 0.141961 12 1 0 1.072645 2.421870 0.230406 13 6 0 2.407005 -0.768281 -0.546871 14 1 0 2.423511 -1.133881 -1.578170 15 1 0 3.309064 -1.145141 -0.050139 16 6 0 2.410712 0.798842 -0.511631 17 1 0 2.431598 1.211444 -1.524752 18 1 0 3.314212 1.148326 0.003070 19 6 0 -1.471928 -1.167805 -0.217387 20 8 0 -1.905178 -2.278574 0.006732 21 8 0 -2.070384 0.000271 0.348171 22 6 0 -1.476618 1.172758 -0.224068 23 8 0 -1.920822 2.280173 -0.004718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.838532 0.000000 3 C 1.999999 2.684204 0.000000 4 C 1.454663 2.045679 2.816824 0.000000 5 H 1.083742 3.622386 2.432953 2.222875 0.000000 6 H 2.228325 2.466101 3.581604 1.082779 2.598676 7 C 3.072008 1.445515 2.398327 2.749489 4.009183 8 H 3.935657 2.201816 3.401749 3.464190 4.944929 9 C 2.721096 2.396335 1.448729 3.079841 3.528342 10 H 3.429765 3.400116 2.204514 3.943158 4.219266 11 H 2.463877 3.767644 1.087465 3.625956 2.593965 12 H 3.642925 1.087070 3.765041 2.501275 4.425301 13 C 2.730325 2.558880 1.531989 3.120623 2.851542 14 H 2.796763 3.312637 2.165291 3.341706 2.496894 15 H 3.742068 3.275099 2.138839 4.170966 3.835774 16 C 3.134616 1.530376 2.560523 2.747790 3.512904 17 H 3.374337 2.164631 3.315802 2.812164 3.542535 18 H 4.180146 2.137337 3.275999 3.767670 4.569107 19 C 1.494666 3.696039 2.701609 2.371907 2.208865 20 O 2.464852 4.776479 3.242139 3.562773 2.840084 21 O 2.357229 3.536599 3.531725 2.354361 3.289192 22 C 2.374008 2.723839 3.690313 1.489420 3.305314 23 O 3.565490 3.268788 4.779882 2.463253 4.456364 6 7 8 9 10 6 H 0.000000 7 C 3.546647 0.000000 8 H 4.251604 1.084080 0.000000 9 C 4.003338 1.360952 2.139705 0.000000 10 H 4.941802 2.139801 2.500746 1.084004 0.000000 11 H 4.388543 3.362748 4.280432 2.170649 2.490487 12 H 2.634189 2.172408 2.494374 3.362893 4.281550 13 C 3.469577 2.913593 3.982353 2.520022 3.453392 14 H 3.474061 3.867800 4.949933 3.430917 4.317462 15 H 4.531095 3.393716 4.375755 2.894203 3.656121 16 C 2.846313 2.519931 3.454113 2.911725 3.979638 17 H 2.488657 3.430034 4.316260 3.868047 4.949920 18 H 3.843600 2.894797 3.658990 3.388682 4.368280 19 C 3.316437 3.422197 4.000137 2.918539 3.185341 20 O 4.468630 4.301959 4.828256 3.507719 3.453918 21 O 3.297674 3.221824 3.458231 3.224574 3.465147 22 C 2.209275 2.948922 3.225926 3.445547 4.031798 23 O 2.840810 3.557040 3.525132 4.342267 4.882555 11 12 13 14 15 11 H 0.000000 12 H 4.844425 0.000000 13 C 2.227832 3.544254 0.000000 14 H 2.533033 4.211787 1.094310 0.000000 15 H 2.573917 4.219460 1.096575 1.766128 0.000000 16 C 3.544570 2.230530 1.567524 2.207507 2.190681 17 H 4.218830 2.528332 2.208205 2.345947 2.915120 18 H 4.212606 2.588092 2.190626 2.915842 2.294090 19 C 2.868030 4.422797 3.913349 4.126418 4.783970 20 O 2.993969 5.568809 4.602432 4.749714 5.336312 21 O 3.980969 3.969464 4.630204 5.019181 5.514443 22 C 4.427468 2.874990 4.353661 4.729184 5.320306 23 O 5.581063 3.006028 5.321380 5.744976 6.251923 16 17 18 19 20 16 C 0.000000 17 H 1.094116 0.000000 18 H 1.096982 1.765568 0.000000 19 C 4.362244 4.754739 5.321673 0.000000 20 O 5.325983 5.773499 6.243852 1.213154 0.000000 21 O 4.632191 5.024204 5.516430 1.429128 2.310197 22 C 3.915845 4.119154 4.796274 2.340577 3.485488 23 O 4.605810 4.732467 5.355998 3.483574 4.558788 21 22 23 21 O 0.000000 22 C 1.433437 0.000000 23 O 2.311894 1.213177 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 -0.283710 -0.724110 -1.008146 2 6 0 1.200160 1.342494 0.250639 3 6 0 1.192953 -1.341046 0.191376 4 6 0 -0.290772 0.730535 -1.009294 5 1 0 -0.047427 -1.291034 -1.901043 6 1 0 -0.028644 1.307537 -1.887228 7 6 0 0.873815 0.656175 1.480264 8 1 0 0.492101 1.208819 2.331210 9 6 0 0.875694 -0.704513 1.453512 10 1 0 0.497834 -1.291453 2.282842 11 1 0 1.082307 -2.421738 0.141961 12 1 0 1.072645 2.421870 0.230406 13 6 0 2.407005 -0.768281 -0.546871 14 1 0 2.423511 -1.133881 -1.578170 15 1 0 3.309064 -1.145140 -0.050139 16 6 0 2.410712 0.798842 -0.511631 17 1 0 2.431598 1.211444 -1.524752 18 1 0 3.314212 1.148327 0.003070 19 6 0 -1.471928 -1.167805 -0.217387 20 8 0 -1.905178 -2.278574 0.006732 21 8 0 -2.070384 0.000271 0.348171 22 6 0 -1.476618 1.172758 -0.224068 23 8 0 -1.920822 2.280173 -0.004718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191144 0.8752791 0.6545190 TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Dec 06 12:31:38 2013. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 1