Entering Link 1 = C:\G09W\l1.exe PID= 3160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=H:\3rdyearlab\Module 3\dielsalder_guess_endo_1.chk ------------------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g scrf=check geom=connectivity ------------------------------------------------------------------- 1/5=1,14=-1,18=120,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.11812 -0.76688 -0.79392 C 1.04047 -1.29338 0.09132 C 1.0393 1.29422 0.09338 C -0.11879 0.76819 -0.79322 H -0.04619 -1.1889 -1.78741 H -0.0464 1.19077 -1.78645 C 2.35956 -0.77911 -0.54469 C 2.35854 0.78192 -0.54409 H 1.00791 2.37281 0.13313 H 1.01039 -2.37208 0.12989 C 0.90153 0.659 1.46103 C 0.90232 -0.66059 1.46002 H 3.19499 1.15997 0.02803 H 2.44889 -1.16196 -1.55498 C -1.45699 -1.15102 -0.19158 C -1.45856 1.15025 -0.19153 O -2.16832 -0.00106 0.09133 O -1.88517 -2.23592 0.04157 O -1.88866 2.23418 0.04196 H 0.81411 1.25975 2.34334 H 0.81559 -1.26286 2.34135 H 3.19589 -1.15657 0.02799 H 2.44643 1.16584 -1.55408 The following ModRedundant input section has been read: B 1 2 D B 3 4 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5502 calc D2E/DXDY, step= 0.0026 ! ! R2 R(1,4) 1.5351 estimate D2E/DX2 ! ! R3 R(1,5) 1.0818 estimate D2E/DX2 ! ! R4 R(1,15) 1.5175 estimate D2E/DX2 ! ! R5 R(2,7) 1.5521 estimate D2E/DX2 ! ! R6 R(2,10) 1.0798 estimate D2E/DX2 ! ! R7 R(2,12) 1.5142 estimate D2E/DX2 ! ! R8 R(3,4) 1.5505 calc D2E/DXDY, step= 0.0026 ! ! R9 R(3,8) 1.5522 estimate D2E/DX2 ! ! R10 R(3,9) 1.0798 estimate D2E/DX2 ! ! R11 R(3,11) 1.5142 estimate D2E/DX2 ! ! R12 R(4,6) 1.0818 estimate D2E/DX2 ! ! R13 R(4,16) 1.5176 estimate D2E/DX2 ! ! R14 R(7,8) 1.561 estimate D2E/DX2 ! ! R15 R(7,14) 1.0841 estimate D2E/DX2 ! ! R16 R(7,22) 1.0816 estimate D2E/DX2 ! ! R17 R(8,13) 1.0816 estimate D2E/DX2 ! ! R18 R(8,23) 1.0841 estimate D2E/DX2 ! ! R19 R(11,12) 1.3196 estimate D2E/DX2 ! ! R20 R(11,20) 1.071 estimate D2E/DX2 ! ! R21 R(12,21) 1.071 estimate D2E/DX2 ! ! R22 R(15,17) 1.3815 estimate D2E/DX2 ! ! R23 R(15,18) 1.1894 estimate D2E/DX2 ! ! R24 R(16,17) 1.3818 estimate D2E/DX2 ! ! R25 R(16,19) 1.1893 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8582 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.0132 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.2889 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.9887 estimate D2E/DX2 ! ! A5 A(4,1,15) 104.6295 estimate D2E/DX2 ! ! A6 A(5,1,15) 108.9311 estimate D2E/DX2 ! ! A7 A(1,2,7) 106.7773 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.8073 estimate D2E/DX2 ! ! A9 A(1,2,12) 107.8214 estimate D2E/DX2 ! ! A10 A(7,2,10) 111.6727 estimate D2E/DX2 ! ! A11 A(7,2,12) 108.0272 estimate D2E/DX2 ! ! A12 A(10,2,12) 112.4974 estimate D2E/DX2 ! ! A13 A(4,3,8) 106.7391 estimate D2E/DX2 ! ! A14 A(4,3,9) 109.7688 estimate D2E/DX2 ! ! A15 A(4,3,11) 107.83 estimate D2E/DX2 ! ! A16 A(8,3,9) 111.6856 estimate D2E/DX2 ! ! A17 A(8,3,11) 108.0481 estimate D2E/DX2 ! ! A18 A(9,3,11) 112.5286 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8282 estimate D2E/DX2 ! ! A20 A(1,4,6) 112.9659 estimate D2E/DX2 ! ! A21 A(1,4,16) 104.6146 estimate D2E/DX2 ! ! A22 A(3,4,6) 110.0294 estimate D2E/DX2 ! ! A23 A(3,4,16) 110.3213 estimate D2E/DX2 ! ! A24 A(6,4,16) 108.9508 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.3065 estimate D2E/DX2 ! ! A26 A(2,7,14) 109.5663 estimate D2E/DX2 ! ! A27 A(2,7,22) 108.9386 estimate D2E/DX2 ! ! A28 A(8,7,14) 110.7054 estimate D2E/DX2 ! ! A29 A(8,7,22) 110.4432 estimate D2E/DX2 ! ! A30 A(14,7,22) 107.8473 estimate D2E/DX2 ! ! A31 A(3,8,7) 109.3153 estimate D2E/DX2 ! ! A32 A(3,8,13) 108.9467 estimate D2E/DX2 ! ! A33 A(3,8,23) 109.5513 estimate D2E/DX2 ! ! A34 A(7,8,13) 110.4398 estimate D2E/DX2 ! ! A35 A(7,8,23) 110.716 estimate D2E/DX2 ! ! A36 A(13,8,23) 107.838 estimate D2E/DX2 ! ! A37 A(3,11,12) 114.7553 estimate D2E/DX2 ! ! A38 A(3,11,20) 121.077 estimate D2E/DX2 ! ! A39 A(12,11,20) 124.1675 estimate D2E/DX2 ! ! A40 A(2,12,11) 114.7492 estimate D2E/DX2 ! ! A41 A(2,12,21) 121.0792 estimate D2E/DX2 ! ! A42 A(11,12,21) 124.1716 estimate D2E/DX2 ! ! A43 A(1,15,17) 108.9573 estimate D2E/DX2 ! ! A44 A(1,15,18) 128.7775 estimate D2E/DX2 ! ! A45 A(17,15,18) 122.2604 estimate D2E/DX2 ! ! A46 A(4,16,17) 108.9586 estimate D2E/DX2 ! ! A47 A(4,16,19) 128.7973 estimate D2E/DX2 ! ! A48 A(17,16,19) 122.2388 estimate D2E/DX2 ! ! A49 A(15,17,16) 112.7786 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -61.5613 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 177.2028 estimate D2E/DX2 ! ! D3 D(4,1,2,12) 54.3156 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 63.4317 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -57.8041 estimate D2E/DX2 ! ! D6 D(5,1,2,12) 179.3086 estimate D2E/DX2 ! ! D7 D(15,1,2,7) -176.3846 estimate D2E/DX2 ! ! D8 D(15,1,2,10) 62.3796 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -60.5076 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0291 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 123.2168 estimate D2E/DX2 ! ! D12 D(2,1,4,16) -118.4234 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -123.2926 estimate D2E/DX2 ! ! D14 D(5,1,4,6) -0.0466 estimate D2E/DX2 ! ! D15 D(5,1,4,16) 118.3131 estimate D2E/DX2 ! ! D16 D(15,1,4,3) 118.3502 estimate D2E/DX2 ! ! D17 D(15,1,4,6) -118.4038 estimate D2E/DX2 ! ! D18 D(15,1,4,16) -0.0441 estimate D2E/DX2 ! ! D19 D(2,1,15,17) 119.584 estimate D2E/DX2 ! ! D20 D(2,1,15,18) -59.6163 estimate D2E/DX2 ! ! D21 D(4,1,15,17) 1.4977 estimate D2E/DX2 ! ! D22 D(4,1,15,18) -177.7025 estimate D2E/DX2 ! ! D23 D(5,1,15,17) -119.583 estimate D2E/DX2 ! ! D24 D(5,1,15,18) 61.2167 estimate D2E/DX2 ! ! D25 D(1,2,7,8) 61.1985 estimate D2E/DX2 ! ! D26 D(1,2,7,14) -60.2749 estimate D2E/DX2 ! ! D27 D(1,2,7,22) -178.0392 estimate D2E/DX2 ! ! D28 D(10,2,7,8) -178.7582 estimate D2E/DX2 ! ! D29 D(10,2,7,14) 59.7684 estimate D2E/DX2 ! ! D30 D(10,2,7,22) -57.9959 estimate D2E/DX2 ! ! D31 D(12,2,7,8) -54.5408 estimate D2E/DX2 ! ! D32 D(12,2,7,14) -176.0142 estimate D2E/DX2 ! ! D33 D(12,2,7,22) 66.2215 estimate D2E/DX2 ! ! D34 D(1,2,12,11) -57.2457 estimate D2E/DX2 ! ! D35 D(1,2,12,21) 122.8591 estimate D2E/DX2 ! ! D36 D(7,2,12,11) 57.8086 estimate D2E/DX2 ! ! D37 D(7,2,12,21) -122.0866 estimate D2E/DX2 ! ! D38 D(10,2,12,11) -178.4707 estimate D2E/DX2 ! ! D39 D(10,2,12,21) 1.6341 estimate D2E/DX2 ! ! D40 D(8,3,4,1) 61.612 estimate D2E/DX2 ! ! D41 D(8,3,4,6) -63.3424 estimate D2E/DX2 ! ! D42 D(8,3,4,16) 176.4185 estimate D2E/DX2 ! ! D43 D(9,3,4,1) -177.1815 estimate D2E/DX2 ! ! D44 D(9,3,4,6) 57.8641 estimate D2E/DX2 ! ! D45 D(9,3,4,16) -62.3751 estimate D2E/DX2 ! ! D46 D(11,3,4,1) -54.2741 estimate D2E/DX2 ! ! D47 D(11,3,4,6) -179.2285 estimate D2E/DX2 ! ! D48 D(11,3,4,16) 60.5323 estimate D2E/DX2 ! ! D49 D(4,3,8,7) -61.28 estimate D2E/DX2 ! ! D50 D(4,3,8,13) 177.9515 estimate D2E/DX2 ! ! D51 D(4,3,8,23) 60.2025 estimate D2E/DX2 ! ! D52 D(9,3,8,7) 178.7404 estimate D2E/DX2 ! ! D53 D(9,3,8,13) 57.9719 estimate D2E/DX2 ! ! D54 D(9,3,8,23) -59.7771 estimate D2E/DX2 ! ! D55 D(11,3,8,7) 54.4601 estimate D2E/DX2 ! ! D56 D(11,3,8,13) -66.3083 estimate D2E/DX2 ! ! D57 D(11,3,8,23) 175.9427 estimate D2E/DX2 ! ! D58 D(4,3,11,12) 57.2651 estimate D2E/DX2 ! ! D59 D(4,3,11,20) -122.8586 estimate D2E/DX2 ! ! D60 D(8,3,11,12) -57.7596 estimate D2E/DX2 ! ! D61 D(8,3,11,20) 122.1167 estimate D2E/DX2 ! ! D62 D(9,3,11,12) 178.4674 estimate D2E/DX2 ! ! D63 D(9,3,11,20) -1.6563 estimate D2E/DX2 ! ! D64 D(1,4,16,17) -1.4221 estimate D2E/DX2 ! ! D65 D(1,4,16,19) 177.7397 estimate D2E/DX2 ! ! D66 D(3,4,16,17) -119.4807 estimate D2E/DX2 ! ! D67 D(3,4,16,19) 59.6811 estimate D2E/DX2 ! ! D68 D(6,4,16,17) 119.6337 estimate D2E/DX2 ! ! D69 D(6,4,16,19) -61.2046 estimate D2E/DX2 ! ! D70 D(2,7,8,3) 0.0466 estimate D2E/DX2 ! ! D71 D(2,7,8,13) 119.9009 estimate D2E/DX2 ! ! D72 D(2,7,8,23) -120.7289 estimate D2E/DX2 ! ! D73 D(14,7,8,3) 120.8283 estimate D2E/DX2 ! ! D74 D(14,7,8,13) -119.3173 estimate D2E/DX2 ! ! D75 D(14,7,8,23) 0.0529 estimate D2E/DX2 ! ! D76 D(22,7,8,3) -119.7943 estimate D2E/DX2 ! ! D77 D(22,7,8,13) 0.06 estimate D2E/DX2 ! ! D78 D(22,7,8,23) 119.4302 estimate D2E/DX2 ! ! D79 D(3,11,12,2) -0.0166 estimate D2E/DX2 ! ! D80 D(3,11,12,21) 179.8749 estimate D2E/DX2 ! ! D81 D(20,11,12,2) -179.8886 estimate D2E/DX2 ! ! D82 D(20,11,12,21) 0.0029 estimate D2E/DX2 ! ! D83 D(1,15,17,16) -2.5675 estimate D2E/DX2 ! ! D84 D(18,15,17,16) 176.6952 estimate D2E/DX2 ! ! D85 D(4,16,17,15) 2.5375 estimate D2E/DX2 ! ! D86 D(19,16,17,15) -176.6901 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 -0.118120 -0.766882 -0.793917 2 6 0 1.040468 -1.293377 0.091317 3 6 0 1.039301 1.294217 0.093385 4 6 0 -0.118787 0.768193 -0.793225 5 1 0 -0.046187 -1.188900 -1.787406 6 1 0 -0.046400 1.190774 -1.786446 7 6 0 2.359564 -0.779115 -0.544691 8 6 0 2.358543 0.781922 -0.544088 9 1 0 1.007910 2.372813 0.133125 10 1 0 1.010391 -2.372079 0.129885 11 6 0 0.901529 0.659001 1.461034 12 6 0 0.902324 -0.660591 1.460020 13 1 0 3.194994 1.159971 0.028025 14 1 0 2.448887 -1.161956 -1.554976 15 6 0 -1.456988 -1.151016 -0.191582 16 6 0 -1.458560 1.150246 -0.191526 17 8 0 -2.168319 -0.001058 0.091333 18 8 0 -1.885173 -2.235922 0.041566 19 8 0 -1.888665 2.234184 0.041955 20 1 0 0.814108 1.259748 2.343336 21 1 0 0.815588 -1.262858 2.341348 22 1 0 3.195891 -1.156573 0.027995 23 1 0 2.446425 1.165843 -1.554079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550213 0.000000 3 C 2.524888 2.587595 0.000000 4 C 1.535076 2.525145 1.550466 0.000000 5 H 1.081801 2.172863 3.298716 2.196333 0.000000 6 H 2.196059 3.298224 2.173295 1.081805 2.379674 7 C 2.490217 1.552091 2.539476 2.932261 2.738595 8 C 2.931735 2.539277 1.552165 2.489864 3.348538 9 H 3.461942 3.666573 1.079785 2.168496 4.181550 10 H 2.168780 1.079811 3.666592 3.462439 2.488428 11 C 2.856156 2.388976 1.514247 2.476822 3.855549 12 C 2.476456 1.514216 2.389085 2.856782 3.424114 13 H 3.919831 3.265716 2.160857 3.436434 4.395251 14 H 2.706440 2.170529 3.276707 3.301316 2.506021 15 C 1.517542 2.517456 3.505970 2.415806 2.130363 16 C 2.415581 3.506627 2.518176 1.517563 3.164369 17 O 2.360820 3.459249 3.459273 2.361096 3.073121 18 O 2.445115 3.074124 4.584443 3.583532 2.797010 19 O 3.583283 4.585405 3.075576 2.445225 4.296370 20 H 3.849498 3.411931 2.261455 3.309068 4.878423 21 H 3.308729 2.261447 3.412040 3.850165 4.218380 22 H 3.436578 2.160688 3.265199 3.919976 3.715884 23 H 3.300025 3.275943 2.170395 2.705058 3.436913 6 7 8 9 10 6 H 0.000000 7 C 3.348295 0.000000 8 C 2.737583 1.561037 0.000000 9 H 2.488682 3.495862 2.194029 0.000000 10 H 4.181275 2.193822 3.495637 4.744894 0.000000 11 C 3.424540 2.866526 2.481636 2.170671 3.312288 12 C 3.855796 2.481222 2.866682 3.312603 2.170283 13 H 3.714819 2.187693 1.081612 2.503071 4.154304 14 H 3.437350 1.084077 2.192879 4.173811 2.524366 15 C 3.165017 3.850852 4.291712 4.312601 2.771696 16 C 2.130636 4.292462 3.851005 2.771921 4.313444 17 O 3.073932 4.638062 4.637812 3.965532 3.965782 18 O 4.297088 4.525900 5.240181 5.442311 2.900108 19 O 2.797445 5.241333 4.526731 2.901323 5.443338 20 H 4.219043 3.858250 3.309202 2.482238 4.257705 21 H 4.878731 3.308639 3.858443 4.258091 2.481710 22 H 4.394847 1.081613 2.187737 4.153900 2.502847 23 H 2.503756 2.193004 1.084066 2.524433 4.173107 11 12 13 14 15 11 C 0.000000 12 C 1.319592 0.000000 13 H 2.750358 3.259047 0.000000 14 H 3.847923 3.425408 2.907562 0.000000 15 C 3.401455 2.921413 5.199021 4.137006 0.000000 16 C 2.922720 3.403014 4.658740 4.740613 2.301262 17 O 3.425744 3.425950 5.487907 5.037520 1.381462 18 O 4.261592 3.501973 6.110676 4.741985 1.189421 19 O 3.504307 4.263830 5.195932 5.735705 3.420595 20 H 1.070979 2.115592 3.322535 4.871754 4.170787 21 H 2.115628 1.070976 4.108910 4.226013 3.404826 22 H 3.257915 2.749026 2.316545 1.750383 4.658060 23 H 3.425565 3.847713 1.750269 2.327801 4.739290 16 17 18 19 20 16 C 0.000000 17 O 1.381763 0.000000 18 O 3.420887 2.253279 0.000000 19 O 1.189297 2.253210 4.470108 0.000000 20 H 3.406249 3.944112 4.980358 3.681149 0.000000 21 H 4.172561 3.944414 3.678308 4.982920 2.522607 22 H 5.199377 5.487620 5.194457 6.111476 4.107591 23 H 4.135904 5.036358 5.734181 4.741486 4.226478 21 22 23 21 H 0.000000 22 H 3.320955 0.000000 23 H 4.871608 2.908311 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 0.118120 0.766882 -0.793917 2 6 0 -1.040468 1.293377 0.091317 3 6 0 -1.039301 -1.294217 0.093385 4 6 0 0.118787 -0.768193 -0.793225 5 1 0 0.046187 1.188900 -1.787406 6 1 0 0.046400 -1.190774 -1.786446 7 6 0 -2.359564 0.779115 -0.544691 8 6 0 -2.358543 -0.781922 -0.544088 9 1 0 -1.007910 -2.372813 0.133125 10 1 0 -1.010391 2.372079 0.129885 11 6 0 -0.901529 -0.659001 1.461034 12 6 0 -0.902324 0.660591 1.460020 13 1 0 -3.194994 -1.159971 0.028025 14 1 0 -2.448887 1.161956 -1.554976 15 6 0 1.456988 1.151016 -0.191582 16 6 0 1.458560 -1.150246 -0.191526 17 8 0 2.168319 0.001058 0.091333 18 8 0 1.885172 2.235922 0.041566 19 8 0 1.888665 -2.234184 0.041955 20 1 0 -0.814108 -1.259748 2.343336 21 1 0 -0.815588 1.262858 2.341348 22 1 0 -3.195891 1.156573 0.027995 23 1 0 -2.446425 -1.165843 -1.554079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930130 0.9165338 0.6755050 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 836.2225939175 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 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) = -605.721320506 A.U. after 16 cycles Convg = 0.2553D-08 -V/T = 2.0018 ********************************************************************** 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 -- -20.53438 -20.47666 -20.47617 -11.35541 -11.35444 Alpha occ. eigenvalues -- -11.22291 -11.22248 -11.21092 -11.20975 -11.19123 Alpha occ. eigenvalues -- -11.19105 -11.19058 -11.19049 -1.51397 -1.44595 Alpha occ. eigenvalues -- -1.39476 -1.21180 -1.08592 -1.06775 -1.04143 Alpha occ. eigenvalues -- -0.94046 -0.87392 -0.86198 -0.83574 -0.78851 Alpha occ. eigenvalues -- -0.74390 -0.71289 -0.69446 -0.68501 -0.66060 Alpha occ. eigenvalues -- -0.64513 -0.62103 -0.61782 -0.60907 -0.58572 Alpha occ. eigenvalues -- -0.58445 -0.56731 -0.55533 -0.53434 -0.52827 Alpha occ. eigenvalues -- -0.48635 -0.47966 -0.46487 -0.45224 -0.44982 Alpha occ. eigenvalues -- -0.42718 -0.38029 Alpha virt. eigenvalues -- 0.14423 0.16292 0.16639 0.23060 0.26112 Alpha virt. eigenvalues -- 0.28238 0.30146 0.30162 0.32377 0.33131 Alpha virt. eigenvalues -- 0.33721 0.34264 0.36003 0.36624 0.37509 Alpha virt. eigenvalues -- 0.38159 0.39942 0.39977 0.41319 0.45960 Alpha virt. eigenvalues -- 0.47804 0.48258 0.53527 0.58575 0.59738 Alpha virt. eigenvalues -- 0.62570 0.67112 0.68080 0.85510 0.86722 Alpha virt. eigenvalues -- 0.90730 0.93098 0.95437 0.96586 0.98796 Alpha virt. eigenvalues -- 0.98980 0.99158 1.01799 1.02654 1.03947 Alpha virt. eigenvalues -- 1.04777 1.07885 1.08221 1.09604 1.11177 Alpha virt. eigenvalues -- 1.14950 1.15266 1.19380 1.20308 1.22394 Alpha virt. eigenvalues -- 1.26046 1.28376 1.29793 1.30779 1.31117 Alpha virt. eigenvalues -- 1.31837 1.33700 1.35781 1.36405 1.37974 Alpha virt. eigenvalues -- 1.39501 1.41782 1.46182 1.48674 1.54637 Alpha virt. eigenvalues -- 1.59708 1.66486 1.69443 1.77129 1.78842 Alpha virt. eigenvalues -- 1.82650 1.89579 1.90450 1.90630 1.96440 Alpha virt. eigenvalues -- 1.96620 2.03459 2.03675 2.11695 2.17317 Alpha virt. eigenvalues -- 2.20669 2.25653 2.47842 2.58874 2.76516 Alpha virt. eigenvalues -- 2.90471 3.37044 3.54512 3.68830 3.89462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.229681 0.191227 -0.047741 0.037249 0.390164 -0.031881 2 C 0.191227 5.691360 -0.078991 -0.047648 -0.025804 0.001926 3 C -0.047741 -0.078991 5.690978 0.191389 0.001926 -0.025769 4 C 0.037249 -0.047648 0.191389 6.229297 -0.031829 0.390178 5 H 0.390164 -0.025804 0.001926 -0.031829 0.403345 -0.000903 6 H -0.031881 0.001926 -0.025769 0.390178 -0.000903 0.403346 7 C -0.106322 0.254140 -0.061052 0.001127 -0.002194 0.000356 8 C 0.001121 -0.061090 0.254182 -0.106465 0.000355 -0.002204 9 H 0.003215 -0.000365 0.410230 -0.041755 -0.000033 -0.001300 10 H -0.041691 0.410232 -0.000365 0.003208 -0.001300 -0.000033 11 C 0.008806 -0.103244 0.276718 -0.117122 -0.000171 0.003833 12 C -0.117187 0.276707 -0.103168 0.008830 0.003839 -0.000172 13 H -0.000128 0.002908 -0.043013 0.004123 0.000000 0.000032 14 H -0.001024 -0.045556 0.003215 0.000703 0.001780 -0.000179 15 C 0.094305 -0.061485 0.005965 -0.056141 -0.030574 0.002620 16 C -0.056170 0.005955 -0.061374 0.094261 0.002618 -0.030545 17 O -0.100422 0.001324 0.001315 -0.100399 0.001237 0.001238 18 O -0.085500 0.002467 -0.000018 0.002404 -0.000212 -0.000006 19 O 0.002405 -0.000018 0.002441 -0.085453 -0.000006 -0.000212 20 H -0.000091 0.002690 -0.026101 0.001273 0.000002 -0.000013 21 H 0.001274 -0.026098 0.002688 -0.000090 -0.000013 0.000002 22 H 0.004123 -0.043045 0.002903 -0.000128 0.000031 0.000000 23 H 0.000706 0.003212 -0.045587 -0.001040 -0.000179 0.001787 7 8 9 10 11 12 1 C -0.106322 0.001121 0.003215 -0.041691 0.008806 -0.117187 2 C 0.254140 -0.061090 -0.000365 0.410232 -0.103244 0.276707 3 C -0.061052 0.254182 0.410230 -0.000365 0.276718 -0.103168 4 C 0.001127 -0.106465 -0.041755 0.003208 -0.117122 0.008830 5 H -0.002194 0.000355 -0.000033 -0.001300 -0.000171 0.003839 6 H 0.000356 -0.002204 -0.001300 -0.000033 0.003833 -0.000172 7 C 5.460220 0.236757 0.002470 -0.026230 0.009281 -0.112616 8 C 0.236757 5.460288 -0.026214 0.002473 -0.112471 0.009271 9 H 0.002470 -0.026214 0.425204 0.000005 -0.031918 0.002931 10 H -0.026230 0.002473 0.000005 0.425172 0.002937 -0.031970 11 C 0.009281 -0.112471 -0.031918 0.002937 5.403720 0.469443 12 C -0.112616 0.009271 0.002931 -0.031970 0.469443 5.403962 13 H -0.038570 0.396340 -0.001701 -0.000037 -0.000958 0.000929 14 H 0.389914 -0.042047 -0.000042 -0.001662 -0.000335 0.004874 15 C 0.003860 -0.000413 -0.000095 0.000252 0.003021 -0.005549 16 C -0.000412 0.003855 0.000252 -0.000095 -0.005493 0.003017 17 O -0.000036 -0.000036 0.000045 0.000045 -0.000012 -0.000019 18 O 0.000002 0.000000 0.000000 0.002724 0.000008 -0.000710 19 O 0.000000 0.000002 0.002715 0.000000 -0.000707 0.000008 20 H 0.000006 0.000802 -0.001770 -0.000033 0.403787 -0.032835 21 H 0.000803 0.000006 -0.000033 -0.001774 -0.032833 0.403797 22 H 0.396346 -0.038576 -0.000037 -0.001697 0.000933 -0.000969 23 H -0.042035 0.389908 -0.001656 -0.000042 0.004872 -0.000335 13 14 15 16 17 18 1 C -0.000128 -0.001024 0.094305 -0.056170 -0.100422 -0.085500 2 C 0.002908 -0.045556 -0.061485 0.005955 0.001324 0.002467 3 C -0.043013 0.003215 0.005965 -0.061374 0.001315 -0.000018 4 C 0.004123 0.000703 -0.056141 0.094261 -0.100399 0.002404 5 H 0.000000 0.001780 -0.030574 0.002618 0.001237 -0.000212 6 H 0.000032 -0.000179 0.002620 -0.030545 0.001238 -0.000006 7 C -0.038570 0.389914 0.003860 -0.000412 -0.000036 0.000002 8 C 0.396340 -0.042047 -0.000413 0.003855 -0.000036 0.000000 9 H -0.001701 -0.000042 -0.000095 0.000252 0.000045 0.000000 10 H -0.000037 -0.001662 0.000252 -0.000095 0.000045 0.002724 11 C -0.000958 -0.000335 0.003021 -0.005493 -0.000012 0.000008 12 C 0.000929 0.004874 -0.005549 0.003017 -0.000019 -0.000710 13 H 0.470129 0.001839 0.000004 -0.000060 0.000000 0.000000 14 H 0.001839 0.496851 -0.000014 0.000003 0.000000 0.000000 15 C 0.000004 -0.000014 4.419919 -0.080752 0.185805 0.575363 16 C -0.000060 0.000003 -0.080752 4.419956 0.185905 -0.001248 17 O 0.000000 0.000000 0.185805 0.185905 8.627388 -0.046880 18 O 0.000000 0.000000 0.575363 -0.001248 -0.046880 8.120854 19 O 0.000000 0.000000 -0.001250 0.575446 -0.046899 -0.000002 20 H 0.000094 0.000001 0.000019 0.000046 0.000001 0.000000 21 H -0.000005 -0.000010 0.000046 0.000019 0.000001 -0.000035 22 H -0.003994 -0.022299 -0.000060 0.000004 0.000000 0.000000 23 H -0.022312 -0.002758 0.000003 -0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.002405 -0.000091 0.001274 0.004123 0.000706 2 C -0.000018 0.002690 -0.026098 -0.043045 0.003212 3 C 0.002441 -0.026101 0.002688 0.002903 -0.045587 4 C -0.085453 0.001273 -0.000090 -0.000128 -0.001040 5 H -0.000006 0.000002 -0.000013 0.000031 -0.000179 6 H -0.000212 -0.000013 0.000002 0.000000 0.001787 7 C 0.000000 0.000006 0.000803 0.396346 -0.042035 8 C 0.000002 0.000802 0.000006 -0.038576 0.389908 9 H 0.002715 -0.001770 -0.000033 -0.000037 -0.001656 10 H 0.000000 -0.000033 -0.001774 -0.001697 -0.000042 11 C -0.000707 0.403787 -0.032833 0.000933 0.004872 12 C 0.000008 -0.032835 0.403797 -0.000969 -0.000335 13 H 0.000000 0.000094 -0.000005 -0.003994 -0.022312 14 H 0.000000 0.000001 -0.000010 -0.022299 -0.002758 15 C -0.001250 0.000019 0.000046 -0.000060 0.000003 16 C 0.575446 0.000046 0.000019 0.000004 -0.000014 17 O -0.046899 0.000001 0.000001 0.000000 0.000000 18 O -0.000002 0.000000 -0.000035 0.000000 0.000000 19 O 8.120594 -0.000034 0.000000 0.000000 0.000000 20 H -0.000034 0.398668 -0.001270 -0.000005 -0.000010 21 H 0.000000 -0.001270 0.398628 0.000095 0.000001 22 H 0.000000 -0.000005 0.000095 0.470151 0.001842 23 H 0.000000 -0.000010 0.000001 0.001842 0.496905 Mulliken atomic charges: 1 1 C -0.376118 2 C -0.350802 3 C -0.350772 4 C -0.375975 5 H 0.287921 6 H 0.287900 7 C -0.365815 8 C -0.365843 9 H 0.259852 10 H 0.259882 11 C -0.182095 12 C -0.182079 13 H 0.234379 14 H 0.216745 15 C 0.945150 16 C 0.944825 17 O -0.709603 18 O -0.569212 19 O -0.569031 20 H 0.254773 21 H 0.254801 22 H 0.234382 23 H 0.216734 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088198 2 C -0.090920 3 C -0.090919 4 C -0.088075 7 C 0.085313 8 C 0.085269 11 C 0.072678 12 C 0.072722 15 C 0.945150 16 C 0.944825 17 O -0.709603 18 O -0.569212 19 O -0.569031 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1835.3392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7478 Y= -0.0056 Z= -1.8744 Tot= 6.0457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5794 YY= -85.9691 ZZ= -69.7803 XY= -0.0023 XZ= -2.8687 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4698 YY= -4.8595 ZZ= 11.3293 XY= -0.0023 XZ= -2.8687 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9954 YYY= -0.0486 ZZZ= 0.7958 XYY= -29.2653 XXY= 0.0341 XXZ= -7.9157 XZZ= 8.4391 YZZ= 0.0041 YYZ= -0.5307 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.6573 YYYY= -856.7373 ZZZZ= -320.4541 XXXY= 0.0907 XXXZ= -10.1741 YYYX= -0.0634 YYYZ= 0.0125 ZZZX= 1.3155 ZZZY= -0.0010 XXYY= -390.1978 XXZZ= -259.9420 YYZZ= -170.5254 XXYZ= 0.0092 YYXZ= -8.1155 ZZXY= -0.0148 N-N= 8.362225939175D+02 E-N=-3.089766850510D+03 KE= 6.046278680696D+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 -0.000022439 -0.000096959 -0.000024203 2 6 0.000102090 -0.000000026 0.000109255 3 6 -0.000075394 -0.000046518 -0.000062700 4 6 -0.000011843 -0.000110484 0.000012245 5 1 -0.000020475 0.000037574 -0.000021139 6 1 -0.000020632 0.000022495 0.000027376 7 6 0.000030152 -0.000017390 -0.000057154 8 6 0.000074402 0.000077044 0.000024732 9 1 -0.000002434 -0.000023737 0.000008602 10 1 -0.000072026 0.000043946 -0.000067397 11 6 0.000004512 -0.000052406 0.000050238 12 6 -0.000040095 0.000116623 0.000040920 13 1 -0.000007077 0.000002968 -0.000012309 14 1 -0.000008839 -0.000015535 0.000023130 15 6 -0.000031723 -0.000134917 -0.000067469 16 6 0.000004155 -0.000081501 0.000050605 17 8 0.000031327 0.000083237 -0.000024884 18 8 0.000057065 0.000054120 0.000005228 19 8 0.000010011 0.000135295 -0.000008385 20 1 0.000004987 -0.000001385 0.000004957 21 1 0.000002924 0.000008736 0.000008952 22 1 -0.000003554 0.000002421 -0.000031053 23 1 -0.000005093 -0.000003598 0.000010449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135295 RMS 0.000051180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118044 RMS 0.000025713 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00057676 RMS(Int)= 0.00015125 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119073 -0.766700 -0.794536 2 6 0 1.041350 -1.293801 0.091890 3 6 0 1.039201 1.294100 0.093315 4 6 0 -0.119237 0.768233 -0.793440 5 1 0 -0.047321 -1.188598 -1.788089 6 1 0 -0.046807 1.190998 -1.786579 7 6 0 2.360160 -0.779261 -0.544397 8 6 0 2.358611 0.781842 -0.544033 9 1 0 1.007632 2.372695 0.132961 10 1 0 1.011574 -2.372506 0.130634 11 6 0 0.901860 0.658874 1.461115 12 6 0 0.903038 -0.660793 1.460430 13 1 0 3.195018 1.160053 0.028037 14 1 0 2.449557 -1.162185 -1.554644 15 6 0 -1.457902 -1.150824 -0.192171 16 6 0 -1.458937 1.150412 -0.191596 17 8 0 -2.168974 -0.000796 0.091037 18 8 0 -1.886206 -2.235713 0.040837 19 8 0 -1.888806 2.234393 0.042124 20 1 0 0.814463 1.259728 2.343346 21 1 0 0.816543 -1.262886 2.341902 22 1 0 3.196623 -1.156414 0.028291 23 1 0 2.446358 1.165733 -1.554046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552472 0.000000 3 C 2.525228 2.587903 0.000000 4 C 1.534933 2.526412 1.550758 0.000000 5 H 1.081801 2.174993 3.299091 2.196289 0.000000 6 H 2.195895 3.299540 2.173487 1.081805 2.379597 7 C 2.491852 1.552055 2.539771 2.933286 2.740491 8 C 2.932517 2.539266 1.552245 2.490406 3.349451 9 H 3.462010 3.666881 1.079785 2.168490 4.181646 10 H 2.170925 1.079811 3.666900 3.463652 2.490863 11 C 2.857014 2.388970 1.514349 2.477422 3.856349 12 C 2.478064 1.514177 2.389383 2.857812 3.425586 13 H 3.920741 3.265543 2.160967 3.436951 4.396276 14 H 2.707773 2.170586 3.276921 3.302218 2.507906 15 C 1.517516 2.519403 3.506376 2.415849 2.130286 16 C 2.415386 3.507988 2.518435 1.517588 3.164240 17 O 2.360708 3.460931 3.459645 2.361171 3.073011 18 O 2.445119 3.075774 4.584794 3.583558 2.796948 19 O 3.583087 4.586550 3.075711 2.445234 4.296232 20 H 3.850222 3.411898 2.261488 3.309500 4.879112 21 H 3.310411 2.261426 3.412315 3.851168 4.220024 22 H 3.438425 2.160584 3.265535 3.921025 3.717990 23 H 3.300392 3.276044 2.170339 2.705329 3.437453 6 7 8 9 10 6 H 0.000000 7 C 3.349393 0.000000 8 C 2.738133 1.561104 0.000000 9 H 2.488550 3.496137 2.194146 0.000000 10 H 4.182636 2.193806 3.495654 4.745203 0.000000 11 C 3.425003 2.866522 2.481504 2.170798 3.312322 12 C 3.856735 2.481244 2.866664 3.312878 2.170276 13 H 3.715269 2.187603 1.081612 2.503232 4.154146 14 H 3.438473 1.084077 2.192908 4.174031 2.524448 15 C 3.165036 3.852235 4.292409 4.312743 2.773990 16 C 2.130664 4.293438 3.851458 2.771872 4.314882 17 O 3.073989 4.639271 4.638412 3.965607 3.967677 18 O 4.297114 4.527182 5.240819 5.442445 2.902396 19 O 2.797461 5.242121 4.527034 2.901160 5.444590 20 H 4.219336 3.858202 3.309037 2.482300 4.257708 21 H 4.879680 3.308680 3.858432 4.258331 2.481732 22 H 4.395901 1.081613 2.187842 4.154184 2.502758 23 H 2.504113 2.193131 1.084066 2.524417 4.173235 11 12 13 14 15 11 C 0.000000 12 C 1.319667 0.000000 13 H 2.750176 3.258897 0.000000 14 H 3.847912 3.425462 2.907470 0.000000 15 C 3.402475 2.923227 5.199837 4.138199 0.000000 16 C 2.923427 3.404200 4.659145 4.741553 2.301236 17 O 3.426704 3.427548 5.488529 5.038642 1.381447 18 O 4.262527 3.503641 6.111484 4.743085 1.189421 19 O 3.504799 4.264749 5.196121 5.736532 3.420565 20 H 1.070979 2.115606 3.322294 4.871707 4.171720 21 H 2.115709 1.070976 4.108740 4.226102 3.406931 22 H 3.257943 2.749036 2.316467 1.750379 4.659747 23 H 3.425431 3.847740 1.750289 2.327920 4.739661 16 17 18 19 20 16 C 0.000000 17 O 1.381779 0.000000 18 O 3.420881 2.253294 0.000000 19 O 1.189297 2.253210 4.470107 0.000000 20 H 3.406792 3.944960 4.981292 3.681475 0.000000 21 H 4.173779 3.946210 3.680509 4.983859 2.522616 22 H 5.200388 5.488991 5.196171 6.112230 4.107543 23 H 4.136162 5.036703 5.734509 4.741671 4.226297 21 22 23 21 H 0.000000 22 H 3.320980 0.000000 23 H 4.871642 2.908445 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 0.118998 0.766804 -0.794376 2 6 0 -1.041787 1.293606 0.091755 3 6 0 -1.039110 -1.294296 0.092996 4 6 0 0.119474 -0.768128 -0.793389 5 1 0 0.047445 1.188759 -1.787919 6 1 0 0.047416 -1.190838 -1.786580 7 6 0 -2.360310 0.778841 -0.544947 8 6 0 -2.358442 -0.782261 -0.544694 9 1 0 -1.007333 -2.372887 0.132573 10 1 0 -1.012242 2.372313 0.130585 11 6 0 -0.902292 -0.659139 1.460881 12 6 0 -0.903739 0.660527 1.460290 13 1 0 -3.194937 -1.160684 0.027108 14 1 0 -2.449495 1.161819 -1.555193 15 6 0 1.457575 1.151158 -0.191598 16 6 0 1.459080 -1.150077 -0.191188 17 8 0 2.168800 0.001255 0.091732 18 8 0 1.885591 2.236118 0.041610 19 8 0 1.889103 -2.233987 0.042578 20 1 0 -0.815025 -1.260039 2.343094 21 1 0 -0.817620 1.262575 2.341829 22 1 0 -3.197014 1.155783 0.027528 23 1 0 -2.445821 -1.166097 -1.554760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928668 0.9160547 0.6752667 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 836.1027174989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. 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) = -605.721318017 A.U. after 10 cycles Convg = 0.6941D-08 -V/T = 2.0018 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 0.000736022 -0.000450481 0.000513455 2 6 -0.000616692 0.000262589 -0.000394463 3 6 -0.000110465 -0.000155664 -0.000047322 4 6 0.000076056 -0.000121026 0.000109087 5 1 0.000058749 0.000006863 0.000023651 6 1 -0.000015402 0.000033576 0.000034122 7 6 -0.000077447 0.000046592 -0.000110751 8 6 0.000041796 0.000083396 -0.000007354 9 1 0.000020687 -0.000024958 0.000026708 10 1 -0.000144995 0.000066003 -0.000123989 11 6 -0.000044346 -0.000086732 0.000015978 12 6 -0.000079447 0.000239327 -0.000069977 13 1 -0.000023038 0.000028512 -0.000009992 14 1 -0.000014918 -0.000017472 0.000030955 15 6 0.000090567 -0.000169498 -0.000003909 16 6 0.000004167 -0.000049622 0.000061181 17 8 0.000039609 0.000109575 -0.000024170 18 8 0.000036354 0.000060458 -0.000007444 19 8 0.000009925 0.000137082 -0.000006847 20 1 -0.000003959 0.000002672 0.000006038 21 1 0.000002714 0.000010140 0.000006978 22 1 -0.000001185 0.000012129 -0.000023768 23 1 0.000015249 -0.000023459 0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736022 RMS 0.000167100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001025942 RMS 0.000095547 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00057675 RMS(Int)= 0.00015125 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117670 -0.766843 -0.793702 2 6 0 1.040569 -1.293493 0.091386 3 6 0 1.038420 1.293792 0.092811 4 6 0 -0.117834 0.768375 -0.792605 5 1 0 -0.045780 -1.188676 -1.787272 6 1 0 -0.045266 1.191076 -1.785762 7 6 0 2.359496 -0.779195 -0.544747 8 6 0 2.357948 0.781776 -0.544382 9 1 0 1.006728 2.372386 0.132375 10 1 0 1.010670 -2.372198 0.130050 11 6 0 0.900815 0.658799 1.460622 12 6 0 0.901993 -0.660718 1.459938 13 1 0 3.194261 1.160130 0.027729 14 1 0 2.448954 -1.162066 -1.555008 15 6 0 -1.456611 -1.150850 -0.191511 16 6 0 -1.457647 1.150438 -0.190936 17 8 0 -2.167665 -0.000796 0.091629 18 8 0 -1.885032 -2.235714 0.041398 19 8 0 -1.887632 2.234394 0.042685 20 1 0 0.813152 1.259720 2.342782 21 1 0 0.815233 -1.262878 2.341337 22 1 0 3.195866 -1.156491 0.027984 23 1 0 2.445756 1.165614 -1.554411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549922 0.000000 3 C 2.523621 2.587287 0.000000 4 C 1.535219 2.524805 1.548208 0.000000 5 H 1.081801 2.172670 3.297400 2.196498 0.000000 6 H 2.196104 3.297849 2.171166 1.081805 2.379752 7 C 2.489676 1.552011 2.539487 2.931479 2.738046 8 C 2.930710 2.538982 1.552201 2.488230 3.347440 9 H 3.460729 3.666265 1.079785 2.166352 4.180189 10 H 2.168786 1.079811 3.666284 3.462371 2.488560 11 C 2.855126 2.388678 1.514286 2.475214 3.854610 12 C 2.475857 1.514114 2.389091 2.855924 3.423651 13 H 3.918783 3.265381 2.160961 3.434588 4.394198 14 H 2.706169 2.170585 3.276607 3.300949 2.505664 15 C 1.517517 2.517198 3.504611 2.416002 2.130335 16 C 2.415539 3.506221 2.516230 1.517589 3.164350 17 O 2.360745 3.458877 3.457592 2.361208 3.073064 18 O 2.445106 3.073991 4.583299 3.583728 2.796993 19 O 3.583257 4.585054 3.073927 2.445221 4.296344 20 H 3.848495 3.411656 2.261477 3.307386 4.877473 21 H 3.308297 2.261414 3.412073 3.849441 4.218088 22 H 3.436061 2.160578 3.265373 3.919067 3.715435 23 H 3.299124 3.275730 2.170337 2.703727 3.435790 6 7 8 9 10 6 H 0.000000 7 C 3.347382 0.000000 8 C 2.735687 1.560971 0.000000 9 H 2.486249 3.495845 2.194046 0.000000 10 H 4.181178 2.193705 3.495363 4.744586 0.000000 11 C 3.423069 2.866545 2.481613 2.170678 3.312013 12 C 3.854997 2.481353 2.866686 3.312569 2.170156 13 H 3.712713 2.187588 1.081612 2.503161 4.154020 14 H 3.436809 1.084077 2.192753 4.173683 2.524382 15 C 3.165146 3.850400 4.290736 4.311164 2.771744 16 C 2.130713 4.291765 3.849623 2.769627 4.313302 17 O 3.074042 4.637463 4.636604 3.963638 3.965707 18 O 4.297225 4.525598 5.239395 5.441061 2.900271 19 O 2.797507 5.240696 4.525450 2.899036 5.443204 20 H 4.217400 3.858260 3.309160 2.482216 4.257466 21 H 4.878042 3.308803 3.858491 4.258090 2.481649 22 H 4.393823 1.081613 2.187827 4.154058 2.502687 23 H 2.501872 2.192975 1.084066 2.524351 4.172887 11 12 13 14 15 11 C 0.000000 12 C 1.319517 0.000000 13 H 2.750348 3.259019 0.000000 14 H 3.847897 3.425543 2.907427 0.000000 15 C 3.400270 2.920707 5.198010 4.136749 0.000000 16 C 2.920907 3.401995 4.657054 4.740242 2.301288 17 O 3.424147 3.424991 5.486537 5.037175 1.381445 18 O 4.260675 3.501482 6.109923 4.741800 1.189421 19 O 3.502640 4.262896 5.194218 5.735377 3.420600 20 H 1.070979 2.115511 3.322509 4.871721 4.169570 21 H 2.115614 1.070976 4.108957 4.226194 3.404284 22 H 3.258065 2.749207 2.316622 1.750363 4.657656 23 H 3.425511 3.847725 1.750273 2.327682 4.738351 16 17 18 19 20 16 C 0.000000 17 O 1.381777 0.000000 18 O 3.420916 2.253279 0.000000 19 O 1.189297 2.253195 4.470109 0.000000 20 H 3.404144 3.942317 4.979420 3.678949 0.000000 21 H 4.171628 3.943567 3.677984 4.981986 2.522599 22 H 5.198560 5.486998 5.194269 6.110669 4.107760 23 H 4.134712 5.035237 5.733355 4.740386 4.226389 21 22 23 21 H 0.000000 22 H 3.321195 0.000000 23 H 4.871656 2.908403 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 0.117432 0.766947 -0.793752 2 6 0 -1.040660 1.293297 0.091706 3 6 0 -1.037982 -1.293988 0.092945 4 6 0 0.117910 -0.768272 -0.792765 5 1 0 0.045169 1.188836 -1.787272 6 1 0 0.045143 -1.190916 -1.785931 7 6 0 -2.359665 0.778774 -0.544084 8 6 0 -2.357797 -0.782196 -0.543832 9 1 0 -1.006058 -2.372578 0.132423 10 1 0 -1.010971 2.372005 0.130438 11 6 0 -0.900113 -0.659064 1.460763 12 6 0 -0.901561 0.660452 1.460173 13 1 0 -3.193869 -1.160763 0.028493 14 1 0 -2.449492 1.161699 -1.554293 15 6 0 1.456468 1.151185 -0.191920 16 6 0 1.457974 -1.150103 -0.191509 17 8 0 2.167838 0.001256 0.090934 18 8 0 1.884733 2.236120 0.040944 19 8 0 1.888248 -2.233988 0.041911 20 1 0 -0.812074 -1.260030 2.342854 21 1 0 -0.814671 1.262567 2.341590 22 1 0 -3.195948 1.155858 0.028913 23 1 0 -2.445818 -1.165980 -1.553862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931595 0.9170129 0.6757433 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 836.3425326323 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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. 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) = -605.721317945 A.U. after 10 cycles Convg = 0.9017D-08 -V/T = 2.0018 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 -0.000110847 -0.000107452 -0.000121524 2 6 0.000137579 -0.000109243 0.000093928 3 6 0.000650678 0.000219442 0.000447684 4 6 -0.000777692 -0.000467658 -0.000532358 5 1 -0.000025686 0.000048693 -0.000027891 6 1 -0.000100099 -0.000008346 -0.000017692 7 6 0.000062703 -0.000011013 -0.000025080 8 6 0.000182435 0.000141163 0.000078562 9 1 0.000070901 -0.000001317 0.000065572 10 1 -0.000095143 0.000042689 -0.000085495 11 6 0.000043766 0.000070121 0.000161476 12 6 0.000008913 0.000082514 0.000075221 13 1 -0.000009440 0.000012676 -0.000019589 14 1 -0.000029166 -0.000035432 0.000031715 15 6 -0.000031808 -0.000103158 -0.000078076 16 6 -0.000118404 -0.000116134 -0.000013157 17 8 0.000023006 0.000109536 -0.000025473 18 8 0.000057182 0.000055892 0.000003734 19 8 0.000030735 0.000141710 0.000004334 20 1 0.000005163 0.000000034 0.000006940 21 1 0.000011840 0.000012812 0.000007879 22 1 0.000012382 0.000028008 -0.000033346 23 1 0.000001000 -0.000005537 0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777692 RMS 0.000174486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001047226 RMS 0.000096984 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 --- 0.00351 0.00560 0.00781 0.00844 0.01236 Eigenvalues --- 0.01313 0.01721 0.01974 0.01980 0.02767 Eigenvalues --- 0.03086 0.03700 0.03991 0.04302 0.04413 Eigenvalues --- 0.04855 0.04897 0.04954 0.04966 0.05249 Eigenvalues --- 0.05514 0.06517 0.07472 0.07583 0.07691 Eigenvalues --- 0.07694 0.08201 0.08615 0.09336 0.10282 Eigenvalues --- 0.12027 0.15806 0.16000 0.16000 0.18696 Eigenvalues --- 0.21369 0.22689 0.24182 0.24930 0.25086 Eigenvalues --- 0.25798 0.25923 0.26273 0.27939 0.27977 Eigenvalues --- 0.29506 0.30504 0.32542 0.35508 0.35510 Eigenvalues --- 0.35793 0.35800 0.35802 0.35822 0.36035 Eigenvalues --- 0.36072 0.37107 0.37108 0.44547 0.47425 Eigenvalues --- 0.55105 1.10324 1.10390 Eigenvectors required to have negative eigenvalues: D77 D78 D74 D75 D76 1 0.20604 0.20361 0.20359 0.20116 0.19128 D71 D73 D72 D70 D56 1 0.19123 0.18883 0.18880 0.17647 -0.13965 RFO step: Lambda0=3.513791665D-03 Lambda=-9.27842095D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.024 Iteration 1 RMS(Cart)= 0.18377439 RMS(Int)= 0.10048330 Iteration 2 RMS(Cart)= 0.09707016 RMS(Int)= 0.02630955 Iteration 3 RMS(Cart)= 0.02100054 RMS(Int)= 0.00967436 Iteration 4 RMS(Cart)= 0.00062471 RMS(Int)= 0.00965376 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00965376 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00965376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92948 0.00003 0.00000 -0.00414 -0.00661 2.92287 R2 2.90087 -0.00003 0.00000 0.00005 -0.02533 2.87554 R3 2.04431 0.00000 0.00000 0.00007 0.00007 2.04438 R4 2.86774 -0.00003 0.00000 -0.00115 -0.00647 2.86127 R5 2.93303 0.00004 0.00000 0.00892 0.01099 2.94401 R6 2.04055 -0.00004 0.00000 0.00006 0.00006 2.04061 R7 2.86145 0.00008 0.00000 0.00485 0.00605 2.86750 R8 2.92996 -0.00002 0.00000 0.00217 -0.00134 2.92862 R9 2.93317 0.00002 0.00000 -0.00876 -0.00699 2.92618 R10 2.04050 -0.00002 0.00000 -0.00003 -0.00003 2.04047 R11 2.86151 0.00003 0.00000 -0.00468 -0.00351 2.85800 R12 2.04432 -0.00002 0.00000 -0.00003 -0.00003 2.04428 R13 2.86778 -0.00004 0.00000 0.00125 -0.00174 2.86604 R14 2.94993 0.00002 0.00000 0.00005 0.00569 2.95563 R15 2.04861 -0.00002 0.00000 0.00002 0.00002 2.04863 R16 2.04395 -0.00002 0.00000 -0.00001 -0.00001 2.04394 R17 2.04395 -0.00001 0.00000 0.00001 0.00001 2.04396 R18 2.04859 -0.00001 0.00000 -0.00002 -0.00002 2.04857 R19 2.49367 -0.00008 0.00000 0.00000 0.00281 2.49648 R20 2.02386 0.00000 0.00000 -0.00001 -0.00001 2.02384 R21 2.02385 0.00000 0.00000 0.00001 0.00001 2.02386 R22 2.61058 0.00009 0.00000 -0.00048 0.01255 2.62314 R23 2.24768 -0.00007 0.00000 0.00000 0.00000 2.24768 R24 2.61115 -0.00002 0.00000 0.00047 0.01506 2.62621 R25 2.24745 0.00012 0.00000 0.00000 0.00000 2.24745 A1 1.91739 -0.00003 0.00000 -0.02184 -0.04231 1.87508 A2 1.92009 0.00004 0.00000 0.00315 0.00842 1.92851 A3 1.92491 0.00001 0.00000 0.01357 0.03325 1.95815 A4 1.97202 -0.00001 0.00000 0.00891 0.01588 1.98791 A5 1.82613 0.00000 0.00000 -0.00052 -0.01070 1.81543 A6 1.90121 -0.00001 0.00000 -0.00281 -0.00401 1.89719 A7 1.86361 0.00001 0.00000 -0.03054 -0.04577 1.81785 A8 1.91650 -0.00005 0.00000 0.00671 0.01410 1.93060 A9 1.88184 0.00000 0.00000 -0.03367 -0.03130 1.85054 A10 1.94906 0.00001 0.00000 -0.00362 0.00734 1.95640 A11 1.88543 0.00001 0.00000 0.06016 0.05382 1.93925 A12 1.96345 0.00002 0.00000 -0.00126 -0.00248 1.96097 A13 1.86295 0.00001 0.00000 0.03086 0.01751 1.88046 A14 1.91583 0.00000 0.00000 -0.00644 -0.00083 1.91499 A15 1.88199 0.00001 0.00000 0.03405 0.03456 1.91655 A16 1.94928 -0.00002 0.00000 0.00336 0.01434 1.96363 A17 1.88579 0.00002 0.00000 -0.06049 -0.06577 1.82002 A18 1.96400 -0.00001 0.00000 0.00098 0.00055 1.96455 A19 1.91686 0.00002 0.00000 0.02183 0.00284 1.91971 A20 1.97163 0.00000 0.00000 -0.00921 -0.00149 1.97014 A21 1.82587 0.00004 0.00000 0.00027 -0.01189 1.81398 A22 1.92038 0.00000 0.00000 -0.00279 -0.00242 1.91796 A23 1.92547 -0.00004 0.00000 -0.01313 0.01001 1.93548 A24 1.90155 -0.00002 0.00000 0.00257 0.00302 1.90457 A25 1.90776 -0.00002 0.00000 0.01307 -0.02615 1.88161 A26 1.91229 -0.00001 0.00000 -0.02325 -0.01488 1.89741 A27 1.90134 0.00001 0.00000 0.01812 0.03291 1.93425 A28 1.93217 0.00002 0.00000 -0.02066 -0.01213 1.92005 A29 1.92760 0.00000 0.00000 0.01539 0.02873 1.95633 A30 1.88229 -0.00001 0.00000 -0.00264 -0.00856 1.87373 A31 1.90791 -0.00002 0.00000 -0.01308 -0.05449 1.85342 A32 1.90148 0.00001 0.00000 -0.01800 -0.00975 1.89173 A33 1.91203 0.00000 0.00000 0.02315 0.03931 1.95134 A34 1.92754 0.00001 0.00000 -0.01540 -0.00537 1.92217 A35 1.93236 0.00000 0.00000 0.02069 0.03366 1.96602 A36 1.88213 0.00000 0.00000 0.00261 -0.00378 1.87835 A37 2.00286 -0.00001 0.00000 -0.00613 -0.02019 1.98267 A38 2.11319 0.00001 0.00000 0.00295 0.00596 2.11915 A39 2.16713 0.00000 0.00000 0.00292 0.00579 2.17293 A40 2.00275 0.00000 0.00000 0.00594 -0.00817 1.99458 A41 2.11323 0.00001 0.00000 -0.00286 0.00021 2.11344 A42 2.16720 -0.00001 0.00000 -0.00286 0.00006 2.16726 A43 1.90166 -0.00003 0.00000 -0.00195 -0.02414 1.87753 A44 2.24759 -0.00001 0.00000 0.00192 0.00621 2.25380 A45 2.13385 0.00004 0.00000 0.00212 0.00789 2.14174 A46 1.90169 -0.00003 0.00000 0.00190 -0.01991 1.88178 A47 2.24794 -0.00006 0.00000 -0.00199 0.00305 2.25099 A48 2.13347 0.00009 0.00000 -0.00210 0.00162 2.13509 A49 1.96836 0.00002 0.00000 -0.00006 -0.00466 1.96369 D1 -1.07445 -0.00002 0.00000 0.20094 0.20809 -0.86636 D2 3.09277 0.00000 0.00000 0.21993 0.21888 -2.97153 D3 0.94799 0.00000 0.00000 0.23880 0.23324 1.18122 D4 1.10709 -0.00003 0.00000 0.19924 0.20471 1.31180 D5 -1.00887 -0.00001 0.00000 0.21822 0.21550 -0.79337 D6 3.12953 -0.00001 0.00000 0.23709 0.22986 -2.92380 D7 -3.07849 -0.00001 0.00000 0.20640 0.22731 -2.85118 D8 1.08873 0.00001 0.00000 0.22538 0.23810 1.32683 D9 -1.05606 0.00001 0.00000 0.24425 0.25247 -0.80359 D10 -0.00051 0.00000 0.00000 -0.35550 -0.35166 -0.35217 D11 2.15054 0.00001 0.00000 -0.34942 -0.35374 1.79680 D12 -2.06688 0.00002 0.00000 -0.35100 -0.35821 -2.42509 D13 -2.15186 -0.00002 0.00000 -0.34966 -0.34221 -2.49407 D14 -0.00081 0.00000 0.00000 -0.34359 -0.34429 -0.34510 D15 2.06495 0.00000 0.00000 -0.34516 -0.34876 1.71620 D16 2.06560 0.00000 0.00000 -0.35063 -0.33892 1.72668 D17 -2.06654 0.00001 0.00000 -0.34455 -0.34100 -2.40754 D18 -0.00077 0.00001 0.00000 -0.34613 -0.34547 -0.34624 D19 2.08713 -0.00004 0.00000 0.27640 0.25526 2.34240 D20 -1.04050 -0.00002 0.00000 0.10502 0.08965 -0.95086 D21 0.02614 -0.00001 0.00000 0.29565 0.29502 0.32116 D22 -3.10149 0.00002 0.00000 0.12427 0.12941 -2.97209 D23 -2.08712 0.00000 0.00000 0.28691 0.28439 -1.80273 D24 1.06843 0.00003 0.00000 0.11553 0.11877 1.18720 D25 1.06812 0.00002 0.00000 0.31464 0.30483 1.37294 D26 -1.05200 0.00001 0.00000 0.34648 0.34401 -0.70798 D27 -3.10737 0.00002 0.00000 0.35247 0.34402 -2.76335 D28 -3.11992 -0.00003 0.00000 0.30141 0.29746 -2.82246 D29 1.04315 -0.00004 0.00000 0.33324 0.33665 1.37980 D30 -1.01222 -0.00003 0.00000 0.33924 0.33666 -0.67556 D31 -0.95192 0.00002 0.00000 0.33965 0.33970 -0.61222 D32 -3.07203 0.00001 0.00000 0.37148 0.37888 -2.69314 D33 1.15578 0.00001 0.00000 0.37748 0.37889 1.53468 D34 -0.99913 -0.00002 0.00000 0.08294 0.09312 -0.90601 D35 2.14430 -0.00002 0.00000 -0.04883 -0.03804 2.10626 D36 1.00895 0.00000 0.00000 0.06061 0.04959 1.05854 D37 -2.13081 0.00000 0.00000 -0.07116 -0.08157 -2.21238 D38 -3.11490 0.00003 0.00000 0.09820 0.09798 -3.01692 D39 0.02852 0.00003 0.00000 -0.03357 -0.03318 -0.00466 D40 1.07533 0.00002 0.00000 0.20124 0.19149 1.26682 D41 -1.10553 0.00001 0.00000 0.19967 0.19308 -0.91245 D42 3.07908 0.00006 0.00000 0.20664 0.18445 -3.01965 D43 -3.09240 0.00000 0.00000 0.22021 0.21924 -2.87316 D44 1.00992 -0.00001 0.00000 0.21864 0.22083 1.23075 D45 -1.08865 0.00004 0.00000 0.22561 0.21220 -0.87645 D46 -0.94726 -0.00002 0.00000 0.23911 0.24209 -0.70517 D47 -3.12813 -0.00003 0.00000 0.23755 0.24368 -2.88445 D48 1.05649 0.00002 0.00000 0.24451 0.23505 1.29154 D49 -1.06954 0.00000 0.00000 0.31492 0.31826 -0.75128 D50 3.10584 -0.00001 0.00000 0.35271 0.36118 -2.81616 D51 1.05073 -0.00001 0.00000 0.34673 0.34874 1.39947 D52 3.11961 0.00001 0.00000 0.30132 0.29923 -2.86435 D53 1.01180 0.00000 0.00000 0.33912 0.34215 1.35395 D54 -1.04331 0.00000 0.00000 0.33314 0.32971 -0.71360 D55 0.95051 0.00002 0.00000 0.34037 0.33422 1.28473 D56 -1.15730 0.00001 0.00000 0.37817 0.37714 -0.78015 D57 3.07078 0.00001 0.00000 0.37219 0.36470 -2.84771 D58 0.99946 0.00000 0.00000 0.08256 0.07285 1.07232 D59 -2.14429 0.00001 0.00000 -0.04937 -0.05827 -2.20255 D60 -1.00810 -0.00003 0.00000 0.05985 0.06964 -0.93845 D61 2.13134 -0.00002 0.00000 -0.07207 -0.06148 2.06986 D62 3.11484 -0.00001 0.00000 0.09826 0.09638 -3.07196 D63 -0.02891 0.00000 0.00000 -0.03366 -0.03474 -0.06364 D64 -0.02482 -0.00001 0.00000 0.29589 0.29004 0.26522 D65 3.10214 0.00001 0.00000 0.12308 0.11780 -3.06324 D66 -2.08533 -0.00004 0.00000 0.27656 0.28849 -1.79685 D67 1.04163 -0.00002 0.00000 0.10376 0.11624 1.15787 D68 2.08800 0.00000 0.00000 0.28653 0.28323 2.37123 D69 -1.06822 0.00002 0.00000 0.11372 0.11099 -0.95724 D70 0.00081 -0.00001 0.00000 -0.47787 -0.46988 -0.46907 D71 2.09267 0.00000 0.00000 -0.51783 -0.51709 1.57558 D72 -2.10712 0.00001 0.00000 -0.51124 -0.50345 -2.61057 D73 2.10885 -0.00002 0.00000 -0.51134 -0.51146 1.59740 D74 -2.08248 -0.00001 0.00000 -0.55131 -0.55867 -2.64115 D75 0.00092 0.00000 0.00000 -0.54472 -0.54503 -0.54411 D76 -2.09081 -0.00002 0.00000 -0.51797 -0.51160 -2.60240 D77 0.00105 0.00000 0.00000 -0.55794 -0.55881 -0.55776 D78 2.08445 0.00000 0.00000 -0.55135 -0.54517 1.53928 D79 -0.00029 0.00001 0.00000 -0.21076 -0.20922 -0.20951 D80 3.13941 0.00001 0.00000 -0.07436 -0.07343 3.06598 D81 -3.13965 0.00000 0.00000 -0.07421 -0.07342 3.07012 D82 0.00005 0.00000 0.00000 0.06220 0.06237 0.06242 D83 -0.04481 0.00000 0.00000 -0.11782 -0.11930 -0.16412 D84 3.08391 -0.00003 0.00000 0.04017 0.03330 3.11721 D85 0.04429 0.00001 0.00000 -0.11839 -0.11183 -0.06754 D86 -3.08382 -0.00001 0.00000 0.04084 0.04648 -3.03734 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 1.319992 0.001800 NO RMS Displacement 0.274356 0.001200 NO Predicted change in Energy= 1.407349D-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(1,2) 1.5467 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5217 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0818 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5579 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0798 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5174 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5498 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5485 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0798 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5124 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0818 -DE/DX = 0.0 ! ! R13 R(4,16) 1.5166 -DE/DX = 0.0 ! ! R14 R(7,8) 1.5641 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0841 -DE/DX = 0.0 ! ! R16 R(7,22) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0816 -DE/DX = 0.0 ! ! R18 R(8,23) 1.0841 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3211 -DE/DX = -0.0001 ! ! R20 R(11,20) 1.071 -DE/DX = 0.0 ! ! R21 R(12,21) 1.071 -DE/DX = 0.0 ! ! R22 R(15,17) 1.3881 -DE/DX = 0.0001 ! ! R23 R(15,18) 1.1894 -DE/DX = -0.0001 ! ! R24 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R25 R(16,19) 1.1893 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 107.4343 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.4954 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.1939 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8986 -DE/DX = 0.0 ! ! A5 A(4,1,15) 104.0164 -DE/DX = 0.0 ! ! A6 A(5,1,15) 108.7011 -DE/DX = 0.0 ! ! A7 A(1,2,7) 104.155 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.6151 -DE/DX = 0.0 ! ! A9 A(1,2,12) 106.0278 -DE/DX = 0.0 ! ! A10 A(7,2,10) 112.0934 -DE/DX = 0.0 ! ! A11 A(7,2,12) 111.111 -DE/DX = 0.0 ! ! A12 A(10,2,12) 112.3554 -DE/DX = 0.0 ! ! A13 A(4,3,8) 107.7424 -DE/DX = 0.0 ! ! A14 A(4,3,9) 109.721 -DE/DX = 0.0 ! ! A15 A(4,3,11) 109.8104 -DE/DX = 0.0 ! ! A16 A(8,3,9) 112.5074 -DE/DX = 0.0 ! ! A17 A(8,3,11) 104.2797 -DE/DX = 0.0 ! ! A18 A(9,3,11) 112.5602 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9911 -DE/DX = 0.0 ! ! A20 A(1,4,6) 112.8805 -DE/DX = 0.0 ! ! A21 A(1,4,16) 103.9336 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.891 -DE/DX = 0.0 ! ! A23 A(3,4,16) 110.895 -DE/DX = 0.0 ! ! A24 A(6,4,16) 109.1237 -DE/DX = 0.0 ! ! A25 A(2,7,8) 107.8082 -DE/DX = 0.0 ! ! A26 A(2,7,14) 108.7136 -DE/DX = 0.0 ! ! A27 A(2,7,22) 110.8243 -DE/DX = 0.0 ! ! A28 A(8,7,14) 110.0107 -DE/DX = 0.0 ! ! A29 A(8,7,22) 112.0893 -DE/DX = 0.0 ! ! A30 A(14,7,22) 107.3567 -DE/DX = 0.0 ! ! A31 A(3,8,7) 106.1932 -DE/DX = 0.0 ! ! A32 A(3,8,13) 108.3879 -DE/DX = 0.0 ! ! A33 A(3,8,23) 111.8037 -DE/DX = 0.0 ! ! A34 A(7,8,13) 110.1324 -DE/DX = 0.0 ! ! A35 A(7,8,23) 112.6447 -DE/DX = 0.0 ! ! A36 A(13,8,23) 107.6213 -DE/DX = 0.0 ! ! A37 A(3,11,12) 113.5985 -DE/DX = 0.0 ! ! A38 A(3,11,20) 121.4185 -DE/DX = 0.0 ! ! A39 A(12,11,20) 124.4995 -DE/DX = 0.0 ! ! A40 A(2,12,11) 114.2811 -DE/DX = 0.0 ! ! A41 A(2,12,21) 121.0913 -DE/DX = 0.0 ! ! A42 A(11,12,21) 124.1749 -DE/DX = 0.0 ! ! A43 A(1,15,17) 107.5744 -DE/DX = 0.0 ! ! A44 A(1,15,18) 129.1331 -DE/DX = 0.0 ! ! A45 A(17,15,18) 122.7126 -DE/DX = 0.0 ! ! A46 A(4,16,17) 107.818 -DE/DX = 0.0 ! ! A47 A(4,16,19) 128.9721 -DE/DX = -0.0001 ! ! A48 A(17,16,19) 122.3318 -DE/DX = 0.0001 ! ! A49 A(15,17,16) 112.5114 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -49.6388 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -170.2564 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 67.6792 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 75.1607 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -45.4569 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -167.5213 -DE/DX = 0.0 ! ! D7 D(15,1,2,7) -163.3604 -DE/DX = 0.0 ! ! D8 D(15,1,2,10) 76.022 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -46.0424 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -20.1779 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 102.9489 -DE/DX = 0.0 ! ! D12 D(2,1,4,16) -138.9475 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -142.8997 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -19.7728 -DE/DX = 0.0 ! ! D15 D(5,1,4,16) 98.3308 -DE/DX = 0.0 ! ! D16 D(15,1,4,3) 98.9313 -DE/DX = 0.0 ! ! D17 D(15,1,4,6) -137.9419 -DE/DX = 0.0 ! ! D18 D(15,1,4,16) -19.8383 -DE/DX = 0.0 ! ! D19 D(2,1,15,17) 134.2095 -DE/DX = 0.0 ! ! D20 D(2,1,15,18) -54.48 -DE/DX = 0.0 ! ! D21 D(4,1,15,17) 18.4014 -DE/DX = 0.0 ! ! D22 D(4,1,15,18) -170.2881 -DE/DX = 0.0 ! ! D23 D(5,1,15,17) -103.2889 -DE/DX = 0.0 ! ! D24 D(5,1,15,18) 68.0216 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) 78.6639 -DE/DX = 0.0 ! ! D26 D(1,2,7,14) -40.5644 -DE/DX = 0.0 ! ! D27 D(1,2,7,22) -158.3281 -DE/DX = 0.0 ! ! D28 D(10,2,7,8) -161.7149 -DE/DX = 0.0 ! ! D29 D(10,2,7,14) 79.0568 -DE/DX = 0.0 ! ! D30 D(10,2,7,22) -38.7069 -DE/DX = 0.0 ! ! D31 D(12,2,7,8) -35.0776 -DE/DX = 0.0 ! ! D32 D(12,2,7,14) -154.3058 -DE/DX = 0.0 ! ! D33 D(12,2,7,22) 87.9305 -DE/DX = 0.0 ! ! D34 D(1,2,12,11) -51.9103 -DE/DX = 0.0 ! ! D35 D(1,2,12,21) 120.6795 -DE/DX = 0.0 ! ! D36 D(7,2,12,11) 60.6499 -DE/DX = 0.0 ! ! D37 D(7,2,12,21) -126.7602 -DE/DX = 0.0 ! ! D38 D(10,2,12,11) -172.8571 -DE/DX = 0.0 ! ! D39 D(10,2,12,21) -0.2672 -DE/DX = 0.0 ! ! D40 D(8,3,4,1) 72.5834 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) -52.2796 -DE/DX = 0.0 ! ! D42 D(8,3,4,16) -173.0132 -DE/DX = 0.0001 ! ! D43 D(9,3,4,1) -164.6202 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 70.5168 -DE/DX = 0.0 ! ! D45 D(9,3,4,16) -50.2168 -DE/DX = 0.0 ! ! D46 D(11,3,4,1) -40.4035 -DE/DX = 0.0 ! ! D47 D(11,3,4,6) -165.2665 -DE/DX = 0.0 ! ! D48 D(11,3,4,16) 73.9999 -DE/DX = 0.0 ! ! D49 D(4,3,8,7) -43.0452 -DE/DX = 0.0 ! ! D50 D(4,3,8,13) -161.3543 -DE/DX = 0.0 ! ! D51 D(4,3,8,23) 80.1837 -DE/DX = 0.0 ! ! D52 D(9,3,8,7) -164.115 -DE/DX = 0.0 ! ! D53 D(9,3,8,13) 77.5759 -DE/DX = 0.0 ! ! D54 D(9,3,8,23) -40.8861 -DE/DX = 0.0 ! ! D55 D(11,3,8,7) 73.6096 -DE/DX = 0.0 ! ! D56 D(11,3,8,13) -44.6995 -DE/DX = 0.0 ! ! D57 D(11,3,8,23) -163.1615 -DE/DX = 0.0 ! ! D58 D(4,3,11,12) 61.4393 -DE/DX = 0.0 ! ! D59 D(4,3,11,20) -126.197 -DE/DX = 0.0 ! ! D60 D(8,3,11,12) -53.7695 -DE/DX = 0.0 ! ! D61 D(8,3,11,20) 118.5942 -DE/DX = 0.0 ! ! D62 D(9,3,11,12) -176.0103 -DE/DX = 0.0 ! ! D63 D(9,3,11,20) -3.6465 -DE/DX = 0.0 ! ! D64 D(1,4,16,17) 15.1962 -DE/DX = 0.0 ! ! D65 D(1,4,16,19) -175.5109 -DE/DX = 0.0 ! ! D66 D(3,4,16,17) -102.9517 -DE/DX = 0.0 ! ! D67 D(3,4,16,19) 66.3412 -DE/DX = 0.0 ! ! D68 D(6,4,16,17) 135.8615 -DE/DX = 0.0 ! ! D69 D(6,4,16,19) -54.8455 -DE/DX = 0.0 ! ! D70 D(2,7,8,3) -26.8756 -DE/DX = 0.0 ! ! D71 D(2,7,8,13) 90.2738 -DE/DX = 0.0 ! ! D72 D(2,7,8,23) -149.5747 -DE/DX = 0.0 ! ! D73 D(14,7,8,3) 91.524 -DE/DX = 0.0 ! ! D74 D(14,7,8,13) -151.3265 -DE/DX = 0.0 ! ! D75 D(14,7,8,23) -31.1751 -DE/DX = 0.0 ! ! D76 D(22,7,8,3) -149.1068 -DE/DX = 0.0 ! ! D77 D(22,7,8,13) -31.9573 -DE/DX = 0.0 ! ! D78 D(22,7,8,23) 88.1941 -DE/DX = 0.0 ! ! D79 D(3,11,12,2) -12.0041 -DE/DX = 0.0 ! ! D80 D(3,11,12,21) 175.6675 -DE/DX = 0.0 ! ! D81 D(20,11,12,2) 175.9049 -DE/DX = 0.0 ! ! D82 D(20,11,12,21) 3.5765 -DE/DX = 0.0 ! ! D83 D(1,15,17,16) -9.4031 -DE/DX = 0.0 ! ! D84 D(18,15,17,16) 178.6031 -DE/DX = 0.0 ! ! D85 D(4,16,17,15) -3.8697 -DE/DX = 0.0 ! ! D86 D(19,16,17,15) -174.027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117670 -0.766843 -0.793702 2 6 0 1.040569 -1.293493 0.091386 3 6 0 1.038420 1.293792 0.092811 4 6 0 -0.117834 0.768375 -0.792605 5 1 0 -0.045780 -1.188676 -1.787272 6 1 0 -0.045266 1.191076 -1.785762 7 6 0 2.359496 -0.779195 -0.544747 8 6 0 2.357948 0.781776 -0.544382 9 1 0 1.006728 2.372386 0.132375 10 1 0 1.010670 -2.372198 0.130050 11 6 0 0.900815 0.658799 1.460622 12 6 0 0.901993 -0.660718 1.459938 13 1 0 3.194261 1.160130 0.027729 14 1 0 2.448954 -1.162066 -1.555008 15 6 0 -1.456611 -1.150850 -0.191511 16 6 0 -1.457647 1.150438 -0.190936 17 8 0 -2.167665 -0.000796 0.091629 18 8 0 -1.885032 -2.235714 0.041398 19 8 0 -1.887632 2.234394 0.042685 20 1 0 0.813152 1.259720 2.342782 21 1 0 0.815233 -1.262878 2.341337 22 1 0 3.195866 -1.156491 0.027984 23 1 0 2.445756 1.165614 -1.554411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549922 0.000000 3 C 2.523621 2.587287 0.000000 4 C 1.535219 2.524805 1.548208 0.000000 5 H 1.081801 2.172670 3.297400 2.196498 0.000000 6 H 2.196104 3.297849 2.171166 1.081805 2.379752 7 C 2.489676 1.552011 2.539487 2.931479 2.738046 8 C 2.930710 2.538982 1.552201 2.488230 3.347440 9 H 3.460729 3.666265 1.079785 2.166352 4.180189 10 H 2.168786 1.079811 3.666284 3.462371 2.488560 11 C 2.855126 2.388678 1.514286 2.475214 3.854610 12 C 2.475857 1.514114 2.389091 2.855924 3.423651 13 H 3.918783 3.265381 2.160961 3.434588 4.394198 14 H 2.706169 2.170585 3.276607 3.300949 2.505664 15 C 1.517517 2.517198 3.504611 2.416002 2.130335 16 C 2.415539 3.506221 2.516230 1.517589 3.164350 17 O 2.360745 3.458877 3.457592 2.361208 3.073064 18 O 2.445106 3.073991 4.583299 3.583728 2.796993 19 O 3.583257 4.585054 3.073927 2.445221 4.296344 20 H 3.848495 3.411656 2.261477 3.307386 4.877473 21 H 3.308297 2.261414 3.412073 3.849441 4.218088 22 H 3.436061 2.160578 3.265373 3.919067 3.715435 23 H 3.299124 3.275730 2.170337 2.703727 3.435790 6 7 8 9 10 6 H 0.000000 7 C 3.347382 0.000000 8 C 2.735687 1.560971 0.000000 9 H 2.486249 3.495845 2.194046 0.000000 10 H 4.181178 2.193705 3.495363 4.744586 0.000000 11 C 3.423069 2.866545 2.481613 2.170678 3.312013 12 C 3.854997 2.481353 2.866686 3.312569 2.170156 13 H 3.712713 2.187588 1.081612 2.503161 4.154020 14 H 3.436809 1.084077 2.192753 4.173683 2.524382 15 C 3.165146 3.850400 4.290736 4.311164 2.771744 16 C 2.130713 4.291765 3.849623 2.769627 4.313302 17 O 3.074042 4.637463 4.636604 3.963638 3.965707 18 O 4.297225 4.525598 5.239395 5.441061 2.900271 19 O 2.797507 5.240696 4.525450 2.899036 5.443204 20 H 4.217400 3.858260 3.309160 2.482216 4.257466 21 H 4.878042 3.308803 3.858491 4.258090 2.481649 22 H 4.393823 1.081613 2.187827 4.154058 2.502687 23 H 2.501872 2.192975 1.084066 2.524351 4.172887 11 12 13 14 15 11 C 0.000000 12 C 1.319517 0.000000 13 H 2.750348 3.259019 0.000000 14 H 3.847897 3.425543 2.907427 0.000000 15 C 3.400270 2.920707 5.198010 4.136749 0.000000 16 C 2.920907 3.401995 4.657054 4.740242 2.301288 17 O 3.424147 3.424991 5.486537 5.037175 1.381445 18 O 4.260675 3.501482 6.109923 4.741800 1.189421 19 O 3.502640 4.262896 5.194218 5.735377 3.420600 20 H 1.070979 2.115511 3.322509 4.871721 4.169570 21 H 2.115614 1.070976 4.108957 4.226194 3.404284 22 H 3.258065 2.749207 2.316622 1.750363 4.657656 23 H 3.425511 3.847725 1.750273 2.327682 4.738351 16 17 18 19 20 16 C 0.000000 17 O 1.381777 0.000000 18 O 3.420916 2.253279 0.000000 19 O 1.189297 2.253195 4.470109 0.000000 20 H 3.404144 3.942317 4.979420 3.678949 0.000000 21 H 4.171628 3.943567 3.677984 4.981986 2.522599 22 H 5.198560 5.486998 5.194269 6.110669 4.107760 23 H 4.134712 5.035237 5.733355 4.740386 4.226389 21 22 23 21 H 0.000000 22 H 3.321195 0.000000 23 H 4.871656 2.908403 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 0.117432 0.766947 -0.793752 2 6 0 -1.040660 1.293297 0.091706 3 6 0 -1.037982 -1.293988 0.092945 4 6 0 0.117910 -0.768272 -0.792765 5 1 0 0.045169 1.188836 -1.787272 6 1 0 0.045143 -1.190916 -1.785931 7 6 0 -2.359665 0.778774 -0.544084 8 6 0 -2.357797 -0.782196 -0.543832 9 1 0 -1.006058 -2.372578 0.132423 10 1 0 -1.010971 2.372005 0.130438 11 6 0 -0.900113 -0.659064 1.460763 12 6 0 -0.901561 0.660452 1.460173 13 1 0 -3.193869 -1.160763 0.028493 14 1 0 -2.449492 1.161699 -1.554293 15 6 0 1.456468 1.151185 -0.191920 16 6 0 1.457974 -1.150103 -0.191509 17 8 0 2.167838 0.001256 0.090934 18 8 0 1.884733 2.236120 0.040944 19 8 0 1.888248 -2.233988 0.041911 20 1 0 -0.812074 -1.260030 2.342854 21 1 0 -0.814671 1.262567 2.341590 22 1 0 -3.195948 1.155858 0.028913 23 1 0 -2.445818 -1.165980 -1.553862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931595 0.9170129 0.6757433 ********************************************************************** 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 -- -20.53438 -20.47668 -20.47619 -11.35542 -11.35445 Alpha occ. eigenvalues -- -11.22284 -11.22242 -11.21081 -11.20964 -11.19122 Alpha occ. eigenvalues -- -11.19103 -11.19056 -11.19047 -1.51398 -1.44597 Alpha occ. eigenvalues -- -1.39477 -1.21205 -1.08588 -1.06802 -1.04148 Alpha occ. eigenvalues -- -0.94044 -0.87400 -0.86202 -0.83575 -0.78857 Alpha occ. eigenvalues -- -0.74402 -0.71295 -0.69449 -0.68502 -0.66061 Alpha occ. eigenvalues -- -0.64512 -0.62108 -0.61787 -0.60912 -0.58586 Alpha occ. eigenvalues -- -0.58444 -0.56732 -0.55536 -0.53437 -0.52825 Alpha occ. eigenvalues -- -0.48642 -0.47967 -0.46488 -0.45219 -0.44989 Alpha occ. eigenvalues -- -0.42718 -0.38033 Alpha virt. eigenvalues -- 0.14416 0.16304 0.16644 0.23058 0.26111 Alpha virt. eigenvalues -- 0.28239 0.30140 0.30170 0.32373 0.33132 Alpha virt. eigenvalues -- 0.33728 0.34279 0.36007 0.36627 0.37515 Alpha virt. eigenvalues -- 0.38163 0.39945 0.39991 0.41321 0.45969 Alpha virt. eigenvalues -- 0.47820 0.48255 0.53557 0.58579 0.59743 Alpha virt. eigenvalues -- 0.62582 0.67114 0.68089 0.85516 0.86724 Alpha virt. eigenvalues -- 0.90729 0.93106 0.95449 0.96586 0.98805 Alpha virt. eigenvalues -- 0.98982 0.99167 1.01807 1.02661 1.03971 Alpha virt. eigenvalues -- 1.04795 1.07906 1.08223 1.09614 1.11176 Alpha virt. eigenvalues -- 1.14954 1.15258 1.19393 1.20321 1.22383 Alpha virt. eigenvalues -- 1.26061 1.28374 1.29796 1.30774 1.31119 Alpha virt. eigenvalues -- 1.31829 1.33702 1.35789 1.36414 1.37968 Alpha virt. eigenvalues -- 1.39500 1.41784 1.46198 1.48671 1.54640 Alpha virt. eigenvalues -- 1.59715 1.66501 1.69465 1.77127 1.78867 Alpha virt. eigenvalues -- 1.82658 1.89589 1.90454 1.90648 1.96443 Alpha virt. eigenvalues -- 1.96623 2.03464 2.03687 2.11720 2.17343 Alpha virt. eigenvalues -- 2.20706 2.25683 2.47858 2.58915 2.76572 Alpha virt. eigenvalues -- 2.90626 3.37081 3.54523 3.68849 3.89469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.230132 0.191054 -0.047840 0.037208 0.390182 -0.031838 2 C 0.191054 5.692037 -0.079089 -0.047628 -0.025815 0.001928 3 C -0.047840 -0.079089 5.693265 0.190053 0.001929 -0.025966 4 C 0.037208 -0.047628 0.190053 6.231701 -0.031819 0.390246 5 H 0.390182 -0.025815 0.001929 -0.031819 0.403311 -0.000899 6 H -0.031838 0.001928 -0.025966 0.390246 -0.000899 0.403286 7 C -0.106477 0.254097 -0.061055 0.001145 -0.002199 0.000358 8 C 0.001096 -0.061140 0.254342 -0.106858 0.000358 -0.002224 9 H 0.003240 -0.000368 0.410334 -0.042012 -0.000033 -0.001317 10 H -0.041662 0.410258 -0.000368 0.003211 -0.001302 -0.000033 11 C 0.008805 -0.103310 0.276755 -0.117510 -0.000170 0.003865 12 C -0.117352 0.276605 -0.103170 0.008894 0.003847 -0.000175 13 H -0.000128 0.002910 -0.042995 0.004138 0.000000 0.000032 14 H -0.001027 -0.045545 0.003219 0.000703 0.001780 -0.000180 15 C 0.094298 -0.061518 0.005984 -0.056106 -0.030565 0.002614 16 C -0.056169 0.005962 -0.061695 0.094195 0.002615 -0.030489 17 O -0.100451 0.001325 0.001323 -0.100389 0.001238 0.001235 18 O -0.085509 0.002471 -0.000018 0.002404 -0.000213 -0.000006 19 O 0.002404 -0.000018 0.002466 -0.085502 -0.000006 -0.000215 20 H -0.000091 0.002693 -0.026099 0.001277 0.000002 -0.000013 21 H 0.001275 -0.026095 0.002689 -0.000091 -0.000013 0.000002 22 H 0.004129 -0.043060 0.002903 -0.000128 0.000031 0.000000 23 H 0.000707 0.003216 -0.045631 -0.001035 -0.000180 0.001800 7 8 9 10 11 12 1 C -0.106477 0.001096 0.003240 -0.041662 0.008805 -0.117352 2 C 0.254097 -0.061140 -0.000368 0.410258 -0.103310 0.276605 3 C -0.061055 0.254342 0.410334 -0.000368 0.276755 -0.103170 4 C 0.001145 -0.106858 -0.042012 0.003211 -0.117510 0.008894 5 H -0.002199 0.000358 -0.000033 -0.001302 -0.000170 0.003847 6 H 0.000358 -0.002224 -0.001317 -0.000033 0.003865 -0.000175 7 C 5.460318 0.236752 0.002467 -0.026234 0.009303 -0.112586 8 C 0.236752 5.460300 -0.026158 0.002475 -0.112451 0.009295 9 H 0.002467 -0.026158 0.425139 0.000005 -0.031872 0.002927 10 H -0.026234 0.002475 0.000005 0.425135 0.002940 -0.031981 11 C 0.009303 -0.112451 -0.031872 0.002940 5.404116 0.469309 12 C -0.112586 0.009295 0.002927 -0.031981 0.469309 5.404259 13 H -0.038576 0.396376 -0.001706 -0.000037 -0.000960 0.000927 14 H 0.389927 -0.042070 -0.000042 -0.001665 -0.000336 0.004872 15 C 0.003868 -0.000414 -0.000096 0.000250 0.003035 -0.005576 16 C -0.000415 0.003883 0.000244 -0.000095 -0.005571 0.003029 17 O -0.000036 -0.000036 0.000046 0.000045 -0.000009 -0.000021 18 O 0.000002 0.000000 0.000000 0.002722 0.000008 -0.000712 19 O 0.000000 0.000002 0.002740 0.000000 -0.000712 0.000008 20 H 0.000006 0.000799 -0.001770 -0.000033 0.403799 -0.032841 21 H 0.000801 0.000006 -0.000033 -0.001776 -0.032828 0.403807 22 H 0.396369 -0.038556 -0.000037 -0.001698 0.000933 -0.000967 23 H -0.042048 0.389924 -0.001656 -0.000043 0.004873 -0.000336 13 14 15 16 17 18 1 C -0.000128 -0.001027 0.094298 -0.056169 -0.100451 -0.085509 2 C 0.002910 -0.045545 -0.061518 0.005962 0.001325 0.002471 3 C -0.042995 0.003219 0.005984 -0.061695 0.001323 -0.000018 4 C 0.004138 0.000703 -0.056106 0.094195 -0.100389 0.002404 5 H 0.000000 0.001780 -0.030565 0.002615 0.001238 -0.000213 6 H 0.000032 -0.000180 0.002614 -0.030489 0.001235 -0.000006 7 C -0.038576 0.389927 0.003868 -0.000415 -0.000036 0.000002 8 C 0.396376 -0.042070 -0.000414 0.003883 -0.000036 0.000000 9 H -0.001706 -0.000042 -0.000096 0.000244 0.000046 0.000000 10 H -0.000037 -0.001665 0.000250 -0.000095 0.000045 0.002722 11 C -0.000960 -0.000336 0.003035 -0.005571 -0.000009 0.000008 12 C 0.000927 0.004872 -0.005576 0.003029 -0.000021 -0.000712 13 H 0.470077 0.001840 0.000004 -0.000061 0.000000 0.000000 14 H 0.001840 0.496840 -0.000015 0.000003 0.000000 0.000000 15 C 0.000004 -0.000015 4.419835 -0.080730 0.185785 0.575387 16 C -0.000061 0.000003 -0.080730 4.420016 0.185954 -0.001248 17 O 0.000000 0.000000 0.185785 0.185954 8.627384 -0.046880 18 O 0.000000 0.000000 0.575387 -0.001248 -0.046880 8.120839 19 O 0.000000 0.000000 -0.001249 0.575448 -0.046903 -0.000002 20 H 0.000095 0.000001 0.000019 0.000047 0.000001 0.000000 21 H -0.000005 -0.000010 0.000046 0.000019 0.000001 -0.000035 22 H -0.003995 -0.022299 -0.000061 0.000004 0.000000 0.000000 23 H -0.022305 -0.002760 0.000003 -0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.002404 -0.000091 0.001275 0.004129 0.000707 2 C -0.000018 0.002693 -0.026095 -0.043060 0.003216 3 C 0.002466 -0.026099 0.002689 0.002903 -0.045631 4 C -0.085502 0.001277 -0.000091 -0.000128 -0.001035 5 H -0.000006 0.000002 -0.000013 0.000031 -0.000180 6 H -0.000215 -0.000013 0.000002 0.000000 0.001800 7 C 0.000000 0.000006 0.000801 0.396369 -0.042048 8 C 0.000002 0.000799 0.000006 -0.038556 0.389924 9 H 0.002740 -0.001770 -0.000033 -0.000037 -0.001656 10 H 0.000000 -0.000033 -0.001776 -0.001698 -0.000043 11 C -0.000712 0.403799 -0.032828 0.000933 0.004873 12 C 0.000008 -0.032841 0.403807 -0.000967 -0.000336 13 H 0.000000 0.000095 -0.000005 -0.003995 -0.022305 14 H 0.000000 0.000001 -0.000010 -0.022299 -0.002760 15 C -0.001249 0.000019 0.000046 -0.000061 0.000003 16 C 0.575448 0.000047 0.000019 0.000004 -0.000014 17 O -0.046903 0.000001 0.000001 0.000000 0.000000 18 O -0.000002 0.000000 -0.000035 0.000000 0.000000 19 O 8.120615 -0.000035 0.000000 0.000000 0.000000 20 H -0.000035 0.398654 -0.001271 -0.000005 -0.000010 21 H 0.000000 -0.001271 0.398591 0.000095 0.000001 22 H 0.000000 -0.000005 0.000095 0.470123 0.001841 23 H 0.000000 -0.000010 0.000001 0.001841 0.496956 Mulliken atomic charges: 1 1 C -0.375985 2 C -0.350970 3 C -0.351337 4 C -0.376097 5 H 0.287921 6 H 0.287991 7 C -0.365786 8 C -0.365702 9 H 0.259957 10 H 0.259885 11 C -0.182013 12 C -0.182064 13 H 0.234368 14 H 0.216761 15 C 0.945200 16 C 0.945067 17 O -0.709612 18 O -0.569212 19 O -0.569040 20 H 0.254775 21 H 0.254822 22 H 0.234377 23 H 0.216696 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088064 2 C -0.091085 3 C -0.091380 4 C -0.088106 7 C 0.085352 8 C 0.085361 11 C 0.072761 12 C 0.072757 15 C 0.945200 16 C 0.945067 17 O -0.709612 18 O -0.569212 19 O -0.569040 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1834.7667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7467 Y= -0.0063 Z= -1.8733 Tot= 6.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5805 YY= -85.9675 ZZ= -69.7803 XY= -0.0083 XZ= -2.8602 YZ= 0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4711 YY= -4.8581 ZZ= 11.3292 XY= -0.0083 XZ= -2.8602 YZ= 0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9842 YYY= -0.0602 ZZZ= 0.7916 XYY= -29.2547 XXY= 0.0433 XXZ= -7.9076 XZZ= 8.4405 YZZ= 0.0084 YYZ= -0.5280 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1267.9909 YYYY= -856.7031 ZZZZ= -320.3759 XXXY= 0.0692 XXXZ= -10.1655 YYYX= -0.1044 YYYZ= 0.0358 ZZZX= 1.3355 ZZZY= -0.0002 XXYY= -390.0729 XXZZ= -259.8175 YYZZ= -170.5014 XXYZ= 0.0183 YYXZ= -8.0927 ZZXY= -0.0201 N-N= 8.363425326323D+02 E-N=-3.090010255410D+03 KE= 6.046334370144D+02 THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Oct 30 22:33:34 2012. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1