Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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. 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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 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\exo_adduct_op tim_freq.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Exo adduct optim freq --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.28962 0.29044 0.01483 C 1.22519 0.47678 0.01186 C 0.06718 2.7606 0.00623 C -0.97835 1.64875 0.01226 C 1.62865 1.26002 -1.2344 H 2.74083 1.38976 -1.24994 H 1.34521 0.67883 -2.14865 C 0.93933 2.61802 -1.23812 H 1.70049 3.43916 -1.25665 H 0.30408 2.72782 -2.15377 H -0.43978 3.76044 0.0038 H 1.73213 -0.52305 0.01432 C 0.96594 2.63729 1.2482 H 0.33667 2.76441 2.16573 C 1.65973 1.24171 1.25104 H 1.40097 0.65644 2.17 H -2.03748 1.80093 0.01438 H -0.79278 -0.65387 0.01821 C 2.03042 3.69589 1.25941 C 3.1326 1.50844 1.26629 O 1.81787 4.93598 1.23579 O 3.34023 3.03867 1.30308 O 3.88907 0.50333 1.29924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,18) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,15) 1.5197 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,8) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.538 estimate D2E/DX2 ! ! R11 R(4,17) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.1198 estimate D2E/DX2 ! ! R13 R(5,7) 1.1198 estimate D2E/DX2 ! ! R14 R(5,8) 1.5229 estimate D2E/DX2 ! ! R15 R(8,9) 1.1198 estimate D2E/DX2 ! ! R16 R(8,10) 1.1198 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.5585 estimate D2E/DX2 ! ! R19 R(13,19) 1.5013 estimate D2E/DX2 ! ! R20 R(15,16) 1.1198 estimate D2E/DX2 ! ! R21 R(15,20) 1.4969 estimate D2E/DX2 ! ! R22 R(19,21) 1.2584 estimate D2E/DX2 ! ! R23 R(19,22) 1.4661 estimate D2E/DX2 ! ! R24 R(20,22) 1.5447 estimate D2E/DX2 ! ! R25 R(20,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,18) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,18) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,15) 110.1 estimate D2E/DX2 ! ! A7 A(5,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(5,2,15) 109.3859 estimate D2E/DX2 ! ! A9 A(12,2,15) 108.532 estimate D2E/DX2 ! ! A10 A(4,3,8) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.7986 estimate D2E/DX2 ! ! A13 A(8,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(8,3,13) 108.4791 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.7263 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,17) 125.0632 estimate D2E/DX2 ! ! A18 A(3,4,17) 125.0632 estimate D2E/DX2 ! ! A19 A(2,5,6) 109.4716 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.4757 estimate D2E/DX2 ! ! A21 A(2,5,8) 109.8738 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.4686 estimate D2E/DX2 ! ! A23 A(6,5,8) 110.2543 estimate D2E/DX2 ! ! A24 A(7,5,8) 110.2569 estimate D2E/DX2 ! ! A25 A(3,8,5) 109.8742 estimate D2E/DX2 ! ! A26 A(3,8,9) 109.4759 estimate D2E/DX2 ! ! A27 A(3,8,10) 109.4711 estimate D2E/DX2 ! ! A28 A(5,8,9) 110.2576 estimate D2E/DX2 ! ! A29 A(5,8,10) 110.2551 estimate D2E/DX2 ! ! A30 A(9,8,10) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 108.915 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4752 estimate D2E/DX2 ! ! A33 A(3,13,19) 111.3358 estimate D2E/DX2 ! ! A34 A(14,13,15) 110.5063 estimate D2E/DX2 ! ! A35 A(14,13,19) 108.1964 estimate D2E/DX2 ! ! A36 A(15,13,19) 108.4065 estimate D2E/DX2 ! ! A37 A(2,15,13) 108.7808 estimate D2E/DX2 ! ! A38 A(2,15,16) 109.8776 estimate D2E/DX2 ! ! A39 A(2,15,20) 112.2927 estimate D2E/DX2 ! ! A40 A(13,15,16) 111.5085 estimate D2E/DX2 ! ! A41 A(13,15,20) 106.1691 estimate D2E/DX2 ! ! A42 A(16,15,20) 108.1873 estimate D2E/DX2 ! ! A43 A(13,19,21) 125.0974 estimate D2E/DX2 ! ! A44 A(13,19,22) 108.517 estimate D2E/DX2 ! ! A45 A(21,19,22) 126.3856 estimate D2E/DX2 ! ! A46 A(15,20,22) 108.0 estimate D2E/DX2 ! ! A47 A(15,20,23) 116.7071 estimate D2E/DX2 ! ! A48 A(22,20,23) 135.2199 estimate D2E/DX2 ! ! A49 A(19,22,20) 108.8617 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 60.4862 estimate D2E/DX2 ! ! D4 D(18,1,2,5) 120.458 estimate D2E/DX2 ! ! D5 D(18,1,2,12) -0.0314 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -119.5138 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,17) -179.9476 estimate D2E/DX2 ! ! D9 D(18,1,4,3) -179.9476 estimate D2E/DX2 ! ! D10 D(18,1,4,17) 0.0524 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -61.7407 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 59.4798 estimate D2E/DX2 ! ! D14 D(12,2,5,6) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,5,7) 58.7478 estimate D2E/DX2 ! ! D16 D(12,2,5,8) 179.9683 estimate D2E/DX2 ! ! D17 D(15,2,5,6) 60.2268 estimate D2E/DX2 ! ! D18 D(15,2,5,7) 177.7916 estimate D2E/DX2 ! ! D19 D(15,2,5,8) -60.9879 estimate D2E/DX2 ! ! D20 D(1,2,15,13) -60.1048 estimate D2E/DX2 ! ! D21 D(1,2,15,16) 62.2214 estimate D2E/DX2 ! ! D22 D(1,2,15,20) -177.3184 estimate D2E/DX2 ! ! D23 D(5,2,15,13) 59.7283 estimate D2E/DX2 ! ! D24 D(5,2,15,16) -177.9455 estimate D2E/DX2 ! ! D25 D(5,2,15,20) -57.4853 estimate D2E/DX2 ! ! D26 D(12,2,15,13) 179.6001 estimate D2E/DX2 ! ! D27 D(12,2,15,16) -58.0738 estimate D2E/DX2 ! ! D28 D(12,2,15,20) 62.3864 estimate D2E/DX2 ! ! D29 D(8,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(8,3,4,17) -120.5206 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,17) -0.0295 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.2601 estimate D2E/DX2 ! ! D34 D(13,3,4,17) 120.7399 estimate D2E/DX2 ! ! D35 D(4,3,8,5) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,8,9) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,8,10) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,8,5) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,8,9) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,8,10) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,8,5) 60.0189 estimate D2E/DX2 ! ! D42 D(13,3,8,9) -61.2029 estimate D2E/DX2 ! ! D43 D(13,3,8,10) -178.7656 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -62.1877 estimate D2E/DX2 ! ! D45 D(4,3,13,15) 58.7402 estimate D2E/DX2 ! ! D46 D(4,3,13,19) 178.5875 estimate D2E/DX2 ! ! D47 D(8,3,13,14) 178.7129 estimate D2E/DX2 ! ! D48 D(8,3,13,15) -60.3593 estimate D2E/DX2 ! ! D49 D(8,3,13,19) 59.4881 estimate D2E/DX2 ! ! D50 D(11,3,13,14) 58.671 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 179.5989 estimate D2E/DX2 ! ! D52 D(11,3,13,19) -60.5538 estimate D2E/DX2 ! ! D53 D(2,5,8,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,5,8,9) 120.8031 estimate D2E/DX2 ! ! D55 D(2,5,8,10) -120.692 estimate D2E/DX2 ! ! D56 D(6,5,8,3) -120.6921 estimate D2E/DX2 ! ! D57 D(6,5,8,9) 0.0593 estimate D2E/DX2 ! ! D58 D(6,5,8,10) 118.5642 estimate D2E/DX2 ! ! D59 D(7,5,8,3) 120.8021 estimate D2E/DX2 ! ! D60 D(7,5,8,9) -118.4465 estimate D2E/DX2 ! ! D61 D(7,5,8,10) 0.0584 estimate D2E/DX2 ! ! D62 D(3,13,15,2) 0.6713 estimate D2E/DX2 ! ! D63 D(3,13,15,16) -120.6624 estimate D2E/DX2 ! ! D64 D(3,13,15,20) 121.7202 estimate D2E/DX2 ! ! D65 D(14,13,15,2) 120.629 estimate D2E/DX2 ! ! D66 D(14,13,15,16) -0.7047 estimate D2E/DX2 ! ! D67 D(14,13,15,20) -118.3221 estimate D2E/DX2 ! ! D68 D(19,13,15,2) -120.9568 estimate D2E/DX2 ! ! D69 D(19,13,15,16) 117.7095 estimate D2E/DX2 ! ! D70 D(19,13,15,20) 0.0921 estimate D2E/DX2 ! ! D71 D(3,13,19,21) 58.1584 estimate D2E/DX2 ! ! D72 D(3,13,19,22) -121.8833 estimate D2E/DX2 ! ! D73 D(14,13,19,21) -61.4938 estimate D2E/DX2 ! ! D74 D(14,13,19,22) 118.4645 estimate D2E/DX2 ! ! D75 D(15,13,19,21) 178.6369 estimate D2E/DX2 ! ! D76 D(15,13,19,22) -1.4048 estimate D2E/DX2 ! ! D77 D(2,15,20,22) 119.9458 estimate D2E/DX2 ! ! D78 D(2,15,20,23) -62.6858 estimate D2E/DX2 ! ! D79 D(13,15,20,22) 1.1848 estimate D2E/DX2 ! ! D80 D(13,15,20,23) 178.5532 estimate D2E/DX2 ! ! D81 D(16,15,20,22) -118.6216 estimate D2E/DX2 ! ! D82 D(16,15,20,23) 58.7468 estimate D2E/DX2 ! ! D83 D(13,19,22,20) 2.1473 estimate D2E/DX2 ! ! D84 D(21,19,22,20) -177.8951 estimate D2E/DX2 ! ! D85 D(15,20,22,19) -2.1007 estimate D2E/DX2 ! ! D86 D(23,20,22,19) -178.7626 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289622 0.290440 0.014829 2 6 0 1.225191 0.476778 0.011856 3 6 0 0.067176 2.760601 0.006228 4 6 0 -0.978355 1.648752 0.012262 5 6 0 1.628654 1.260018 -1.234396 6 1 0 2.740825 1.389763 -1.249942 7 1 0 1.345213 0.678827 -2.148654 8 6 0 0.939326 2.618022 -1.238123 9 1 0 1.700490 3.439161 -1.256654 10 1 0 0.304079 2.727825 -2.153767 11 1 0 -0.439780 3.760436 0.003797 12 1 0 1.732135 -0.523055 0.014322 13 6 0 0.965939 2.637289 1.248204 14 1 0 0.336673 2.764409 2.165730 15 6 0 1.659727 1.241712 1.251039 16 1 0 1.400973 0.656438 2.170005 17 1 0 -2.037476 1.800925 0.014375 18 1 0 -0.792777 -0.653871 0.018211 19 6 0 2.030416 3.695889 1.259411 20 6 0 3.132601 1.508439 1.266290 21 8 0 1.817866 4.935983 1.235790 22 8 0 3.340231 3.038666 1.303085 23 8 0 3.889069 0.503332 1.299244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 C 2.486046 1.526235 2.495819 2.915779 0.000000 6 H 3.462913 2.173206 3.256618 3.936056 1.119822 7 H 2.739377 2.173254 3.257404 3.318024 1.119817 8 C 2.915105 2.495815 1.526232 2.486051 1.522945 9 H 3.935944 3.257413 2.173253 3.462936 2.180440 10 H 3.316041 3.256621 2.173195 2.738744 2.180412 11 H 3.473261 3.681658 1.121018 2.179300 3.473274 12 H 2.179283 1.121010 3.681650 3.473255 2.179301 13 C 2.933487 2.502713 1.538013 2.506997 2.915368 14 H 3.337535 3.265255 2.176256 2.758878 3.936148 15 C 2.496617 1.519711 2.528397 2.942741 2.485697 16 H 2.763485 2.172736 3.299764 3.361806 3.464981 17 H 2.310100 3.521132 2.313138 1.070000 3.910565 18 H 1.070000 2.313137 3.521119 2.310096 3.330964 19 C 4.304491 3.545060 2.509889 3.846928 3.509124 20 C 3.842042 2.505223 3.542950 4.300259 2.928652 21 O 5.245314 4.661951 3.051069 4.485728 4.432871 22 O 4.731615 3.564258 3.531578 4.716807 3.540042 23 O 4.376814 2.958770 4.623204 5.163344 3.478704 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 2.180404 2.180433 0.000000 9 H 2.298341 2.922556 1.119814 0.000000 10 H 2.923190 2.298343 1.119820 1.805762 0.000000 11 H 4.160313 4.161197 2.179314 2.504538 2.504934 12 H 2.504934 2.504535 3.473259 4.161194 4.160309 13 C 3.308666 3.939298 2.486544 2.730728 3.466938 14 H 4.397319 4.897011 3.459889 3.745397 4.319774 15 C 2.728662 3.460300 2.934133 3.334511 3.954619 16 H 3.745531 4.319077 3.959327 4.424392 4.918213 17 H 4.959810 4.168979 3.331329 4.274544 3.323081 18 H 4.274459 3.323009 3.909455 4.959292 4.166107 19 C 3.481342 4.602942 2.930862 2.550557 3.945525 20 C 2.549313 3.942697 3.509091 3.484806 4.602633 21 O 4.427911 5.459052 3.502146 2.909730 4.319330 22 O 3.097759 4.632865 3.521225 3.066171 4.611363 23 O 2.933014 4.288356 4.428446 4.465600 5.451954 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.187706 3.478116 0.000000 14 H 2.503778 4.169327 1.119817 0.000000 15 C 3.508207 2.156181 1.558519 2.214890 0.000000 16 H 4.208995 2.479484 2.227721 2.361418 1.119820 17 H 2.528326 4.428414 3.352960 3.345626 3.938448 18 H 4.428422 2.528301 3.929083 4.191912 3.335847 19 C 2.771751 4.408934 1.501290 2.134909 2.482028 20 C 4.407640 2.766893 2.443165 3.194318 1.496908 21 O 2.827841 5.594679 2.451516 2.788271 3.697685 22 O 4.061722 4.114941 2.408605 3.136995 2.460863 23 O 5.570085 2.712353 3.619540 4.299161 2.348935 16 17 18 19 20 16 H 0.000000 17 H 4.216578 0.000000 18 H 3.340609 2.752329 0.000000 19 C 3.234755 4.657118 5.332111 0.000000 20 C 2.130995 5.327527 4.652083 2.449448 0.000000 21 O 4.400121 5.117041 6.288436 1.258400 3.671174 22 O 3.191752 5.666790 5.689243 1.466105 1.544687 23 O 2.640509 6.201498 4.989974 3.694401 1.258400 21 22 23 21 O 0.000000 22 O 2.433503 0.000000 23 O 4.893088 2.594062 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 -2.371326 0.661183 -0.663761 2 6 0 -1.120108 1.225656 0.003480 3 6 0 -0.996561 -1.331304 -0.056233 4 6 0 -2.297493 -0.859543 -0.699971 5 6 0 -1.022618 0.677587 1.424574 6 1 0 -0.113177 1.097609 1.925072 7 1 0 -1.914576 1.009436 2.014724 8 6 0 -0.949907 -0.843208 1.389094 9 1 0 -0.003980 -1.197534 1.872476 10 1 0 -1.805450 -1.285669 1.960297 11 1 0 -0.942451 -2.450710 -0.082399 12 1 0 -1.174212 2.345055 0.029610 13 6 0 0.203989 -0.735761 -0.810879 14 1 0 0.190074 -1.108282 -1.866826 15 6 0 0.117537 0.820044 -0.779613 16 1 0 0.072114 1.249568 -1.812785 17 1 0 -3.046148 -1.501602 -1.114911 18 1 0 -3.179951 1.246677 -1.048760 19 6 0 1.503563 -1.151007 -0.184341 20 6 0 1.380528 1.294776 -0.131372 21 8 0 1.882656 -2.340346 -0.025185 22 8 0 2.240884 0.055911 0.201886 23 8 0 1.530477 2.540049 -0.029495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1696813 0.9464276 0.6590084 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1134717702 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.654078690630E-01 A.U. after 15 cycles Convg = 0.6797D-08 -V/T = 0.9986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55713 -1.43046 -1.41930 -1.35148 -1.20617 Alpha occ. eigenvalues -- -1.19776 -1.13697 -0.97624 -0.88275 -0.86255 Alpha occ. eigenvalues -- -0.82089 -0.79643 -0.68119 -0.67831 -0.65676 Alpha occ. eigenvalues -- -0.64644 -0.63392 -0.58693 -0.57308 -0.56549 Alpha occ. eigenvalues -- -0.54718 -0.54470 -0.51787 -0.50953 -0.50498 Alpha occ. eigenvalues -- -0.49734 -0.49179 -0.46239 -0.44943 -0.43370 Alpha occ. eigenvalues -- -0.42943 -0.42104 -0.41841 -0.35352 Alpha virt. eigenvalues -- -0.00668 0.00360 0.01547 0.01781 0.07625 Alpha virt. eigenvalues -- 0.08785 0.09473 0.10554 0.11805 0.12160 Alpha virt. eigenvalues -- 0.12306 0.12566 0.13145 0.13182 0.13509 Alpha virt. eigenvalues -- 0.14492 0.14754 0.15036 0.15653 0.16050 Alpha virt. eigenvalues -- 0.16284 0.16566 0.16764 0.16924 0.17421 Alpha virt. eigenvalues -- 0.19147 0.20509 0.21381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175727 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.064203 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.063790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174821 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161724 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907620 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901212 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.163412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.904973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901807 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.881721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883093 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.152654 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860153 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.152032 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854409 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845287 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845138 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.674204 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.657749 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265589 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.256146 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.252537 Mulliken atomic charges: 1 1 C -0.175727 2 C -0.064203 3 C -0.063790 4 C -0.174821 5 C -0.161724 6 H 0.092380 7 H 0.098788 8 C -0.163412 9 H 0.095027 10 H 0.098193 11 H 0.118279 12 H 0.116907 13 C -0.152654 14 H 0.139847 15 C -0.152032 16 H 0.145591 17 H 0.154713 18 H 0.154862 19 C 0.325796 20 C 0.342251 21 O -0.265589 22 O -0.256146 23 O -0.252537 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020865 2 C 0.052704 3 C 0.054490 4 C -0.020108 5 C 0.029444 8 C 0.029808 13 C -0.012807 15 C -0.006441 19 C 0.325796 20 C 0.342251 21 O -0.265589 22 O -0.256146 23 O -0.252537 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9968 Y= 0.1065 Z= -1.3197 Tot= 4.2104 N-N= 4.711134717702D+02 E-N=-8.449358008474D+02 KE=-4.693886951679D+01 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 -0.039828950 0.166463684 0.002390104 2 6 -0.026754126 -0.022434087 -0.006570901 3 6 -0.025916828 -0.012405366 0.000582593 4 6 0.111386904 -0.129820439 0.003186689 5 6 -0.003191939 0.002123637 -0.003499076 6 1 0.000946629 -0.000320134 0.000123221 7 1 0.000001275 -0.000281214 0.000360065 8 6 -0.000594029 -0.003504948 -0.003587704 9 1 0.000290191 0.001004120 0.000163087 10 1 -0.000180935 0.000150970 0.000265700 11 1 0.000720479 0.000971402 0.001126542 12 1 0.000962063 -0.001816666 -0.000754573 13 6 -0.009912218 -0.016066362 -0.000832151 14 1 -0.000986964 -0.000524394 0.001948213 15 6 -0.024899274 0.033880616 0.001348724 16 1 -0.001962798 0.000170172 0.001799459 17 1 -0.007031064 0.001460944 -0.000459688 18 1 -0.002899645 -0.006533229 -0.000429015 19 6 0.021216119 0.013151260 -0.001367941 20 6 0.010730237 -0.003649365 0.006130509 21 8 0.040973482 -0.079348002 0.003133762 22 8 -0.032885176 -0.039451917 -0.003249852 23 8 -0.010183433 0.096779320 -0.001807766 ------------------------------------------------------------------- Cartesian Forces: Max 0.166463684 RMS 0.034862618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.137386757 RMS 0.019995211 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00414 0.00430 0.00441 0.00597 0.00671 Eigenvalues --- 0.00697 0.00767 0.01326 0.02096 0.02892 Eigenvalues --- 0.03181 0.03544 0.04365 0.04597 0.04697 Eigenvalues --- 0.04844 0.04997 0.05124 0.05154 0.05435 Eigenvalues --- 0.05590 0.06264 0.07704 0.07843 0.07900 Eigenvalues --- 0.07900 0.07992 0.09146 0.09713 0.09992 Eigenvalues --- 0.12372 0.15505 0.16000 0.16000 0.18873 Eigenvalues --- 0.21308 0.24234 0.24924 0.25000 0.25059 Eigenvalues --- 0.26104 0.27188 0.27492 0.27613 0.28804 Eigenvalues --- 0.29726 0.29835 0.29886 0.31030 0.31461 Eigenvalues --- 0.31462 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.32232 0.35082 0.37230 Eigenvalues --- 0.37230 0.80209 0.80209 RFO step: Lambda=-1.38397206D-01 EMin= 4.13914824D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.03722193 RMS(Int)= 0.00095837 Iteration 2 RMS(Cart)= 0.00103844 RMS(Int)= 0.00011942 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00011942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.02398 0.00000 -0.03427 -0.03410 2.85006 R2 2.87795 -0.13739 0.00000 -0.18401 -0.18357 2.69438 R3 2.02201 0.00713 0.00000 0.00765 0.00765 2.02966 R4 2.88417 -0.00262 0.00000 -0.00053 -0.00057 2.88360 R5 2.11840 0.00205 0.00000 0.00249 0.00249 2.12089 R6 2.87184 0.00468 0.00000 0.00827 0.00817 2.88001 R7 2.88416 -0.02451 0.00000 -0.03527 -0.03512 2.84904 R8 2.88416 -0.00158 0.00000 0.00040 0.00036 2.88452 R9 2.11842 0.00054 0.00000 0.00065 0.00065 2.11907 R10 2.90642 -0.00602 0.00000 -0.00691 -0.00702 2.89940 R11 2.02201 0.00717 0.00000 0.00769 0.00769 2.02970 R12 2.11616 0.00090 0.00000 0.00109 0.00109 2.11724 R13 2.11615 -0.00015 0.00000 -0.00018 -0.00018 2.11597 R14 2.87795 -0.01377 0.00000 -0.00967 -0.00980 2.86815 R15 2.11614 0.00093 0.00000 0.00112 0.00112 2.11727 R16 2.11615 -0.00010 0.00000 -0.00012 -0.00012 2.11603 R17 2.11615 0.00209 0.00000 0.00252 0.00252 2.11867 R18 2.94517 -0.04586 0.00000 -0.04833 -0.04862 2.89656 R19 2.83703 -0.00289 0.00000 -0.00158 -0.00155 2.83548 R20 2.11615 0.00184 0.00000 0.00222 0.00222 2.11838 R21 2.82875 0.01532 0.00000 0.02033 0.02030 2.84905 R22 2.37803 -0.08517 0.00000 -0.04965 -0.04965 2.32839 R23 2.77054 -0.06242 0.00000 -0.07374 -0.07373 2.69680 R24 2.91904 -0.08324 0.00000 -0.11489 -0.11492 2.80412 R25 2.37803 -0.08347 0.00000 -0.04865 -0.04865 2.32938 A1 1.91767 0.01659 0.00000 0.02617 0.02642 1.94408 A2 2.18276 -0.00881 0.00000 -0.01404 -0.01416 2.16860 A3 2.18276 -0.00777 0.00000 -0.01213 -0.01225 2.17050 A4 1.90352 -0.00514 0.00000 -0.00796 -0.00802 1.89550 A5 1.91765 0.01293 0.00000 0.01751 0.01768 1.93533 A6 1.92161 -0.01677 0.00000 -0.02221 -0.02224 1.89937 A7 1.91767 -0.00741 0.00000 -0.00616 -0.00625 1.91142 A8 1.90914 0.01622 0.00000 0.01567 0.01581 1.92495 A9 1.89424 0.00021 0.00000 0.00319 0.00314 1.89738 A10 1.90353 -0.00615 0.00000 -0.00879 -0.00884 1.89469 A11 1.91767 0.01373 0.00000 0.01898 0.01911 1.93678 A12 1.91635 -0.01579 0.00000 -0.02138 -0.02134 1.89501 A13 1.91768 -0.00743 0.00000 -0.00627 -0.00633 1.91136 A14 1.89332 0.01785 0.00000 0.01910 0.01923 1.91254 A15 1.91509 -0.00229 0.00000 -0.00181 -0.00187 1.91322 A16 1.91766 0.01688 0.00000 0.02619 0.02642 1.94408 A17 2.18276 -0.00798 0.00000 -0.01226 -0.01238 2.17039 A18 2.18276 -0.00889 0.00000 -0.01393 -0.01404 2.16872 A19 1.91064 0.00267 0.00000 0.00322 0.00326 1.91390 A20 1.91071 0.00252 0.00000 0.00161 0.00160 1.91231 A21 1.91766 -0.00944 0.00000 -0.01103 -0.01108 1.90658 A22 1.87568 -0.00151 0.00000 -0.00072 -0.00074 1.87494 A23 1.92430 0.00581 0.00000 0.00811 0.00822 1.93252 A24 1.92435 0.00021 0.00000 -0.00089 -0.00098 1.92337 A25 1.91767 -0.00822 0.00000 -0.00958 -0.00965 1.90801 A26 1.91071 0.00198 0.00000 0.00263 0.00267 1.91338 A27 1.91063 0.00249 0.00000 0.00145 0.00145 1.91208 A28 1.92436 0.00561 0.00000 0.00786 0.00797 1.93233 A29 1.92431 -0.00032 0.00000 -0.00146 -0.00154 1.92278 A30 1.87566 -0.00132 0.00000 -0.00064 -0.00066 1.87500 A31 1.90093 -0.00339 0.00000 -0.00149 -0.00161 1.89931 A32 1.91070 -0.00208 0.00000 -0.00220 -0.00217 1.90853 A33 1.94318 0.01719 0.00000 0.02260 0.02247 1.96565 A34 1.92870 0.00160 0.00000 0.00114 0.00110 1.92980 A35 1.88838 0.00434 0.00000 0.00970 0.00951 1.89790 A36 1.89205 -0.01749 0.00000 -0.02956 -0.02933 1.86272 A37 1.89858 -0.00403 0.00000 -0.00422 -0.00434 1.89424 A38 1.91773 -0.00283 0.00000 -0.00237 -0.00248 1.91525 A39 1.95988 0.01492 0.00000 0.01882 0.01888 1.97876 A40 1.94619 -0.00023 0.00000 -0.00354 -0.00354 1.94265 A41 1.85300 -0.01021 0.00000 -0.01429 -0.01416 1.83884 A42 1.88822 0.00242 0.00000 0.00549 0.00535 1.89358 A43 2.18336 0.02351 0.00000 0.03087 0.03090 2.21426 A44 1.89398 0.01720 0.00000 0.02890 0.02885 1.92283 A45 2.20584 -0.04071 0.00000 -0.05978 -0.05975 2.14609 A46 1.88496 0.00971 0.00000 0.01968 0.01952 1.90448 A47 2.03692 0.05462 0.00000 0.07427 0.07436 2.11128 A48 2.36003 -0.06425 0.00000 -0.09373 -0.09368 2.26635 A49 1.90000 0.00084 0.00000 -0.00464 -0.00480 1.89519 D1 -1.03920 -0.00410 0.00000 -0.00178 -0.00187 -1.04107 D2 3.14105 0.00026 0.00000 -0.00001 0.00004 3.14108 D3 1.05568 0.00237 0.00000 -0.00107 -0.00079 1.05490 D4 2.10239 -0.00423 0.00000 -0.00219 -0.00232 2.10006 D5 -0.00055 0.00014 0.00000 -0.00042 -0.00042 -0.00097 D6 -2.08591 0.00224 0.00000 -0.00147 -0.00124 -2.08715 D7 0.00091 -0.00060 0.00000 -0.00066 -0.00063 0.00029 D8 -3.14068 -0.00074 0.00000 -0.00135 -0.00140 3.14111 D9 -3.14068 -0.00048 0.00000 -0.00025 -0.00017 -3.14085 D10 0.00091 -0.00062 0.00000 -0.00095 -0.00094 -0.00003 D11 -3.12947 -0.00887 0.00000 -0.01570 -0.01580 3.13792 D12 -1.07758 -0.00767 0.00000 -0.01376 -0.01384 -1.09142 D13 1.03812 -0.01178 0.00000 -0.02081 -0.02100 1.01712 D14 -1.02655 -0.00075 0.00000 -0.00294 -0.00293 -1.02948 D15 1.02534 0.00045 0.00000 -0.00100 -0.00098 1.02436 D16 3.14104 -0.00366 0.00000 -0.00805 -0.00813 3.13291 D17 1.05116 0.00491 0.00000 0.00679 0.00677 1.05793 D18 3.10305 0.00610 0.00000 0.00873 0.00872 3.11177 D19 -1.06444 0.00200 0.00000 0.00168 0.00157 -1.06287 D20 -1.04903 0.01000 0.00000 0.02017 0.02036 -1.02866 D21 1.08597 0.00533 0.00000 0.01157 0.01169 1.09766 D22 -3.09479 0.01630 0.00000 0.02932 0.02947 -3.06532 D23 1.04246 0.00347 0.00000 0.00648 0.00652 1.04897 D24 -3.10573 -0.00120 0.00000 -0.00212 -0.00215 -3.10789 D25 -1.00331 0.00977 0.00000 0.01563 0.01563 -0.98768 D26 3.13461 0.00415 0.00000 0.01015 0.01025 -3.13832 D27 -1.01358 -0.00052 0.00000 0.00155 0.00158 -1.01200 D28 1.08885 0.01045 0.00000 0.01929 0.01936 1.10821 D29 1.03811 0.00407 0.00000 0.00182 0.00188 1.03999 D30 -2.10348 0.00421 0.00000 0.00251 0.00265 -2.10083 D31 3.14108 -0.00046 0.00000 0.00029 0.00024 3.14131 D32 -0.00051 -0.00032 0.00000 0.00098 0.00100 0.00049 D33 -1.03428 -0.00461 0.00000 -0.00350 -0.00376 -1.03805 D34 2.10731 -0.00447 0.00000 -0.00280 -0.00300 2.10431 D35 -1.03920 0.01143 0.00000 0.02040 0.02058 -1.01862 D36 3.12827 0.00843 0.00000 0.01506 0.01514 -3.13977 D37 1.07641 0.00742 0.00000 0.01346 0.01353 1.08994 D38 3.14103 0.00297 0.00000 0.00642 0.00651 -3.13564 D39 1.02531 -0.00003 0.00000 0.00108 0.00108 1.02639 D40 -1.02654 -0.00104 0.00000 -0.00052 -0.00053 -1.02707 D41 1.04753 -0.00071 0.00000 0.00071 0.00083 1.04836 D42 -1.06819 -0.00371 0.00000 -0.00463 -0.00460 -1.07279 D43 -3.12005 -0.00472 0.00000 -0.00623 -0.00621 -3.12626 D44 -1.08538 -0.00583 0.00000 -0.01243 -0.01259 -1.09797 D45 1.02521 -0.00724 0.00000 -0.01329 -0.01356 1.01165 D46 3.11694 -0.01953 0.00000 -0.03727 -0.03747 3.07947 D47 3.11913 0.00015 0.00000 -0.00073 -0.00069 3.11844 D48 -1.05347 -0.00126 0.00000 -0.00160 -0.00166 -1.05513 D49 1.03826 -0.01355 0.00000 -0.02557 -0.02558 1.01269 D50 1.02400 -0.00029 0.00000 -0.00363 -0.00362 1.02038 D51 3.13459 -0.00170 0.00000 -0.00449 -0.00459 3.13000 D52 -1.05686 -0.01399 0.00000 -0.02847 -0.02850 -1.08537 D53 0.00090 0.00030 0.00000 0.00013 0.00014 0.00104 D54 2.10841 0.00105 0.00000 0.00226 0.00229 2.11070 D55 -2.10647 0.00270 0.00000 0.00544 0.00548 -2.10100 D56 -2.10647 -0.00065 0.00000 -0.00195 -0.00197 -2.10845 D57 0.00104 0.00011 0.00000 0.00018 0.00018 0.00121 D58 2.06934 0.00176 0.00000 0.00335 0.00337 2.07270 D59 2.10839 -0.00252 0.00000 -0.00554 -0.00557 2.10282 D60 -2.06728 -0.00176 0.00000 -0.00341 -0.00342 -2.07070 D61 0.00102 -0.00011 0.00000 -0.00023 -0.00023 0.00079 D62 0.01172 -0.00119 0.00000 -0.00329 -0.00328 0.00844 D63 -2.10596 0.00519 0.00000 0.00476 0.00491 -2.10105 D64 2.12442 0.00851 0.00000 0.00859 0.00871 2.13312 D65 2.10537 -0.00571 0.00000 -0.00582 -0.00596 2.09941 D66 -0.01230 0.00067 0.00000 0.00224 0.00223 -0.01007 D67 -2.06511 0.00399 0.00000 0.00607 0.00602 -2.05909 D68 -2.11109 -0.01009 0.00000 -0.01126 -0.01134 -2.12243 D69 2.05442 -0.00371 0.00000 -0.00320 -0.00315 2.05127 D70 0.00161 -0.00040 0.00000 0.00063 0.00064 0.00225 D71 1.01506 0.00439 0.00000 0.00996 0.01020 1.02526 D72 -2.12726 0.00432 0.00000 0.00889 0.00907 -2.11819 D73 -1.07327 -0.00453 0.00000 -0.00796 -0.00804 -1.08131 D74 2.06760 -0.00459 0.00000 -0.00903 -0.00916 2.05843 D75 3.11780 0.00104 0.00000 0.00198 0.00192 3.11972 D76 -0.02452 0.00098 0.00000 0.00090 0.00080 -0.02372 D77 2.09345 -0.00330 0.00000 -0.00536 -0.00555 2.08790 D78 -1.09407 -0.00414 0.00000 -0.00462 -0.00457 -1.09864 D79 0.02068 -0.00029 0.00000 -0.00172 -0.00170 0.01898 D80 3.11634 -0.00113 0.00000 -0.00098 -0.00072 3.11562 D81 -2.07034 0.00429 0.00000 0.00736 0.00736 -2.06297 D82 1.02533 0.00345 0.00000 0.00811 0.00834 1.03367 D83 0.03748 -0.00084 0.00000 -0.00163 -0.00154 0.03594 D84 -3.10486 -0.00087 0.00000 -0.00267 -0.00256 -3.10742 D85 -0.03666 0.00086 0.00000 0.00243 0.00235 -0.03432 D86 -3.12000 -0.00346 0.00000 -0.00620 -0.00571 -3.12570 Item Value Threshold Converged? Maximum Force 0.137387 0.000450 NO RMS Force 0.019995 0.000300 NO Maximum Displacement 0.240884 0.001800 NO RMS Displacement 0.037289 0.001200 NO Predicted change in Energy=-6.189160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291013 0.346991 0.015169 2 6 0 1.210352 0.489768 0.003161 3 6 0 0.070319 2.743425 -0.000661 4 6 0 -0.934355 1.619400 0.013235 5 6 0 1.616405 1.256693 -1.251998 6 1 0 2.730118 1.376358 -1.276811 7 1 0 1.321623 0.672185 -2.160420 8 6 0 0.930534 2.610639 -1.254597 9 1 0 1.686034 3.437551 -1.282041 10 1 0 0.285815 2.715049 -2.164153 11 1 0 -0.442946 3.740426 -0.002397 12 1 0 1.707977 -0.516204 0.005309 13 6 0 0.956466 2.622366 1.245997 14 1 0 0.316393 2.745869 2.158157 15 6 0 1.641928 1.251392 1.250701 16 1 0 1.370703 0.663540 2.165851 17 1 0 -1.999133 1.760221 0.020037 18 1 0 -0.808707 -0.594021 0.023638 19 6 0 2.048204 3.651128 1.280234 20 6 0 3.120305 1.544265 1.291178 21 8 0 1.910919 4.875498 1.265639 22 8 0 3.323640 3.013437 1.336700 23 8 0 3.946996 0.630802 1.331213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508187 0.000000 3 C 2.423574 2.525602 0.000000 4 C 1.425805 2.424034 1.507645 0.000000 5 C 2.464045 1.525936 2.483264 2.870322 0.000000 6 H 3.443261 2.175789 3.251456 3.892512 1.120397 7 H 2.727551 2.174107 3.243510 3.272832 1.119722 8 C 2.868552 2.481603 1.526420 2.463283 1.517760 9 H 3.891405 3.250761 2.175840 3.442361 2.182176 10 H 3.269538 3.240971 2.174383 2.725854 2.174695 11 H 3.396881 3.646945 1.121363 2.177264 3.459965 12 H 2.177422 1.122325 3.647896 3.397468 2.175401 13 C 2.872016 2.481345 1.534297 2.469989 2.922423 14 H 3.273524 3.245483 2.172798 2.726535 3.941679 15 C 2.465917 1.524036 2.502404 2.881664 2.502835 16 H 2.736226 2.175577 3.272720 3.295560 3.477627 17 H 2.216961 3.451830 2.291233 1.074071 3.865712 18 H 1.074049 2.291640 3.451351 2.217009 3.306593 19 C 4.241421 3.510999 2.525202 3.824769 3.511690 20 C 3.833895 2.533549 3.522676 4.251946 2.968527 21 O 5.188406 4.617280 3.088213 4.501808 4.418255 22 O 4.682104 3.551509 3.527823 4.671768 3.564008 23 O 4.446712 3.045133 4.611474 5.151891 3.535021 6 7 8 9 10 6 H 0.000000 7 H 1.805680 0.000000 8 C 2.182303 2.175103 0.000000 9 H 2.310553 2.924311 1.120409 0.000000 10 H 2.924737 2.290460 1.119757 1.805753 0.000000 11 H 4.157076 4.145463 2.175056 2.502354 2.501135 12 H 2.504075 2.500383 3.459614 4.158116 4.143682 13 C 3.326099 3.942108 2.500756 2.754590 3.476706 14 H 4.415952 4.894972 3.470208 3.766868 4.322527 15 C 2.754649 3.474741 2.937713 3.346045 3.955068 16 H 3.769356 4.326558 3.960355 4.436499 4.912698 17 H 4.918839 4.118936 3.306183 4.253151 3.302025 18 H 4.254038 3.303285 3.863766 4.917530 4.115137 19 C 3.489709 4.608701 2.959252 2.596543 3.980711 20 C 2.602884 3.988647 3.523240 3.501873 4.619997 21 O 4.402172 5.454630 3.527369 2.934099 4.367147 22 O 3.140500 4.660405 3.550215 3.117600 4.644716 23 O 2.972951 4.368730 4.439056 4.451841 5.474113 11 12 13 14 15 11 H 0.000000 12 H 4.769217 0.000000 13 C 2.183323 3.457556 0.000000 14 H 2.496744 4.148781 1.121152 0.000000 15 C 3.480265 2.163276 1.532791 2.194078 0.000000 16 H 4.178259 2.484652 2.203343 2.334036 1.120996 17 H 2.518617 4.350286 3.313885 3.302229 3.876953 18 H 4.349930 2.517954 3.867188 4.120302 3.304065 19 C 2.803381 4.371252 1.500472 2.142290 2.434063 20 C 4.381006 2.809566 2.417962 3.171344 1.507650 21 O 2.904649 5.540764 2.447033 2.806139 3.634105 22 O 4.063110 4.103819 2.400974 3.128884 2.437283 23 O 5.542551 2.843739 3.594003 4.282362 2.388504 16 17 18 19 20 16 H 0.000000 17 H 4.142827 0.000000 18 H 3.304597 2.638102 0.000000 19 C 3.188888 4.641612 5.268991 0.000000 20 C 2.145189 5.279306 4.649307 2.363978 0.000000 21 O 4.340830 5.152182 6.233343 1.232129 3.544062 22 O 3.165986 5.624594 5.640405 1.427087 1.483874 23 O 2.708317 6.192836 5.081993 3.567966 1.232655 21 22 23 21 O 0.000000 22 O 2.338397 0.000000 23 O 4.708222 2.462834 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 -2.328710 0.688807 -0.680140 2 6 0 -1.098536 1.243783 -0.006863 3 6 0 -1.061472 -1.281037 -0.057619 4 6 0 -2.307430 -0.736549 -0.708860 5 6 0 -1.044507 0.712724 1.422661 6 1 0 -0.133644 1.111745 1.938801 7 1 0 -1.938190 1.075425 1.991481 8 6 0 -1.023137 -0.804576 1.392027 9 1 0 -0.101654 -1.198139 1.893318 10 1 0 -1.906603 -1.214339 1.944691 11 1 0 -1.052089 -2.402054 -0.083809 12 1 0 -1.123696 2.365689 0.010639 13 6 0 0.160492 -0.737908 -0.809871 14 1 0 0.132515 -1.114972 -1.865344 15 6 0 0.132732 0.794421 -0.784513 16 1 0 0.100937 1.218442 -1.821735 17 1 0 -3.080526 -1.345721 -1.138815 18 1 0 -3.119809 1.291553 -1.085653 19 6 0 1.457575 -1.156749 -0.182525 20 6 0 1.431297 1.206681 -0.138927 21 8 0 1.849729 -2.309648 0.005042 22 8 0 2.219530 -0.007786 0.186100 23 8 0 1.719859 2.396782 0.001885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255578 0.9313198 0.6696146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6970606748 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.126209866553 A.U. after 14 cycles Convg = 0.2922D-08 -V/T = 0.9973 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 -0.028352276 0.098631095 0.001760621 2 6 -0.005254119 -0.026329436 -0.003615712 3 6 -0.018923411 0.007108310 -0.000660901 4 6 0.062603191 -0.081131132 0.002127708 5 6 0.001435365 0.000604454 -0.003154802 6 1 0.000338902 -0.000124957 0.000385121 7 1 0.000186653 -0.000814749 0.000356273 8 6 0.000971948 0.001258991 -0.003697939 9 1 0.000100538 0.000410132 0.000390510 10 1 -0.000516565 0.000656164 0.000303594 11 1 0.000093982 0.000809838 0.001123620 12 1 0.000293484 -0.001078309 -0.000195429 13 6 -0.013145785 -0.004808313 0.001509612 14 1 -0.000891964 0.001199704 0.001545976 15 6 -0.010183985 0.013061885 0.000836697 16 1 -0.000042853 -0.000991748 0.000886546 17 1 -0.008411577 0.004263619 -0.000388013 18 1 -0.001486380 -0.009305642 -0.000370235 19 6 0.012174637 -0.003352281 -0.001475115 20 6 -0.005471717 0.013701670 0.003430162 21 8 0.024437804 -0.028529785 0.002058109 22 8 -0.013762516 -0.038414653 -0.002551057 23 8 0.003806645 0.053175143 -0.000605343 ------------------------------------------------------------------- Cartesian Forces: Max 0.098631095 RMS 0.020570195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070305160 RMS 0.011349767 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.08D-02 DEPred=-6.19D-02 R= 9.82D-01 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4062D-01 Trust test= 9.82D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00430 0.00441 0.00611 0.00681 Eigenvalues --- 0.00703 0.00765 0.01244 0.02115 0.02899 Eigenvalues --- 0.03159 0.03539 0.04357 0.04593 0.04643 Eigenvalues --- 0.04913 0.05031 0.05161 0.05199 0.05499 Eigenvalues --- 0.05587 0.06252 0.07589 0.07763 0.07806 Eigenvalues --- 0.07819 0.07936 0.09067 0.09680 0.10009 Eigenvalues --- 0.12231 0.15643 0.15839 0.16000 0.18952 Eigenvalues --- 0.19433 0.22406 0.24459 0.24955 0.25003 Eigenvalues --- 0.26169 0.27101 0.27105 0.27528 0.29364 Eigenvalues --- 0.29653 0.29835 0.30791 0.31460 0.31461 Eigenvalues --- 0.31580 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.32223 0.34125 0.36846 0.37230 Eigenvalues --- 0.41054 0.80079 0.86616 RFO step: Lambda=-1.78589164D-02 EMin= 4.17112586D-03 Quartic linear search produced a step of 0.93674. Iteration 1 RMS(Cart)= 0.05435666 RMS(Int)= 0.00409302 Iteration 2 RMS(Cart)= 0.00458196 RMS(Int)= 0.00044059 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00044053 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85006 -0.00436 -0.03195 0.04781 0.01620 2.86626 R2 2.69438 -0.07031 -0.17196 0.00365 -0.16776 2.52662 R3 2.02966 0.00887 0.00717 0.02591 0.03308 2.06274 R4 2.88360 0.00184 -0.00053 0.01918 0.01866 2.90226 R5 2.12089 0.00110 0.00233 0.00021 0.00254 2.12343 R6 2.88001 0.00436 0.00766 0.01202 0.01970 2.89972 R7 2.84904 -0.00445 -0.03290 0.04993 0.01715 2.86619 R8 2.88452 0.00261 0.00033 0.01998 0.02026 2.90478 R9 2.11907 0.00068 0.00061 0.00229 0.00290 2.12197 R10 2.89940 -0.00112 -0.00658 0.01478 0.00784 2.90724 R11 2.02970 0.00890 0.00721 0.02596 0.03317 2.06286 R12 2.11724 0.00032 0.00102 -0.00086 0.00016 2.11740 R13 2.11597 0.00009 -0.00017 0.00094 0.00077 2.11674 R14 2.86815 -0.00072 -0.00918 0.03715 0.02792 2.89607 R15 2.11727 0.00036 0.00105 -0.00068 0.00037 2.11764 R16 2.11603 0.00011 -0.00011 0.00094 0.00083 2.11686 R17 2.11867 0.00190 0.00236 0.00472 0.00708 2.12575 R18 2.89656 -0.01424 -0.04554 0.07493 0.02907 2.92563 R19 2.83548 0.00394 -0.00145 0.03328 0.03181 2.86730 R20 2.11838 0.00125 0.00208 0.00175 0.00383 2.12221 R21 2.84905 0.00915 0.01902 0.00676 0.02588 2.87492 R22 2.32839 -0.03110 -0.04650 0.01904 -0.02746 2.30092 R23 2.69680 -0.03214 -0.06907 -0.00527 -0.07455 2.62226 R24 2.80412 -0.06056 -0.10765 -0.11332 -0.22108 2.58303 R25 2.32938 -0.03687 -0.04557 0.00371 -0.04186 2.28752 A1 1.94408 0.01039 0.02474 0.02258 0.04799 1.99207 A2 2.16860 -0.00843 -0.01327 -0.04293 -0.05654 2.11206 A3 2.17050 -0.00196 -0.01148 0.02034 0.00851 2.17901 A4 1.89550 -0.00324 -0.00751 -0.00866 -0.01756 1.87794 A5 1.93533 0.00855 0.01656 0.02960 0.04667 1.98200 A6 1.89937 -0.01017 -0.02083 -0.01972 -0.04093 1.85843 A7 1.91142 -0.00325 -0.00586 0.01380 0.00805 1.91947 A8 1.92495 0.00718 0.01481 -0.02995 -0.01572 1.90923 A9 1.89738 0.00102 0.00294 0.01435 0.01739 1.91477 A10 1.89469 -0.00380 -0.00828 -0.01017 -0.01950 1.87518 A11 1.93678 0.00906 0.01790 0.02993 0.04826 1.98503 A12 1.89501 -0.00957 -0.01999 -0.01762 -0.03779 1.85722 A13 1.91136 -0.00329 -0.00593 0.01261 0.00681 1.91817 A14 1.91254 0.00820 0.01801 -0.02701 -0.00967 1.90287 A15 1.91322 -0.00056 -0.00175 0.01111 0.00953 1.92275 A16 1.94408 0.01031 0.02475 0.02199 0.04721 1.99129 A17 2.17039 -0.00198 -0.01159 0.02040 0.00856 2.17894 A18 2.16872 -0.00833 -0.01315 -0.04240 -0.05580 2.11292 A19 1.91390 0.00097 0.00305 -0.00768 -0.00474 1.90916 A20 1.91231 0.00060 0.00150 -0.00925 -0.00779 1.90452 A21 1.90658 -0.00383 -0.01038 0.02066 0.01037 1.91695 A22 1.87494 -0.00058 -0.00069 -0.00320 -0.00392 1.87103 A23 1.93252 0.00309 0.00770 -0.00187 0.00596 1.93847 A24 1.92337 -0.00017 -0.00092 0.00064 -0.00044 1.92292 A25 1.90801 -0.00327 -0.00904 0.01882 0.00982 1.91784 A26 1.91338 0.00061 0.00250 -0.00813 -0.00566 1.90772 A27 1.91208 0.00063 0.00135 -0.00821 -0.00695 1.90513 A28 1.93233 0.00298 0.00747 -0.00178 0.00579 1.93812 A29 1.92278 -0.00037 -0.00144 0.00174 0.00021 1.92298 A30 1.87500 -0.00051 -0.00062 -0.00309 -0.00375 1.87125 A31 1.89931 -0.00247 -0.00151 -0.00296 -0.00489 1.89443 A32 1.90853 -0.00060 -0.00203 0.00985 0.00821 1.91674 A33 1.96565 0.01110 0.02105 0.00553 0.02597 1.99162 A34 1.92980 0.00177 0.00103 0.01777 0.01858 1.94838 A35 1.89790 0.00299 0.00891 -0.00133 0.00752 1.90542 A36 1.86272 -0.01282 -0.02748 -0.02856 -0.05551 1.80721 A37 1.89424 -0.00135 -0.00407 0.01720 0.01299 1.90723 A38 1.91525 -0.00248 -0.00232 -0.00779 -0.01048 1.90477 A39 1.97876 0.00933 0.01768 -0.00381 0.01401 1.99277 A40 1.94265 0.00052 -0.00331 0.01846 0.01531 1.95796 A41 1.83884 -0.00777 -0.01326 -0.01875 -0.03177 1.80707 A42 1.89358 0.00166 0.00501 -0.00478 0.00016 1.89374 A43 2.21426 0.02123 0.02894 0.05878 0.08785 2.30210 A44 1.92283 0.00679 0.02703 -0.01020 0.01658 1.93941 A45 2.14609 -0.02803 -0.05597 -0.04858 -0.10443 2.04166 A46 1.90448 0.00844 0.01829 0.02389 0.04208 1.94656 A47 2.11128 0.04061 0.06966 0.08211 0.15181 2.26309 A48 2.26635 -0.04899 -0.08775 -0.10545 -0.19331 2.07305 A49 1.89519 0.00539 -0.00450 0.03376 0.02881 1.92401 D1 -1.04107 -0.00027 -0.00175 0.03399 0.03203 -1.00905 D2 3.14108 0.00057 0.00003 0.00434 0.00444 -3.13766 D3 1.05490 0.00053 -0.00074 -0.01887 -0.01845 1.03645 D4 2.10006 -0.00083 -0.00218 0.02550 0.02301 2.12307 D5 -0.00097 0.00001 -0.00039 -0.00416 -0.00458 -0.00554 D6 -2.08715 -0.00003 -0.00116 -0.02737 -0.02747 -2.11462 D7 0.00029 -0.00034 -0.00059 -0.00166 -0.00213 -0.00184 D8 3.14111 -0.00091 -0.00131 -0.00789 -0.00959 3.13151 D9 -3.14085 0.00022 -0.00016 0.00687 0.00731 -3.13354 D10 -0.00003 -0.00035 -0.00088 0.00064 -0.00016 -0.00018 D11 3.13792 -0.00646 -0.01480 -0.02910 -0.04382 3.09410 D12 -1.09142 -0.00624 -0.01297 -0.04296 -0.05583 -1.14725 D13 1.01712 -0.00846 -0.01967 -0.03504 -0.05479 0.96233 D14 -1.02948 0.00001 -0.00274 0.01014 0.00737 -1.02211 D15 1.02436 0.00023 -0.00092 -0.00372 -0.00463 1.01973 D16 3.13291 -0.00199 -0.00762 0.00419 -0.00359 3.12932 D17 1.05793 0.00367 0.00634 0.01797 0.02403 1.08196 D18 3.11177 0.00389 0.00817 0.00411 0.01203 3.12380 D19 -1.06287 0.00167 0.00147 0.01202 0.01307 -1.04980 D20 -1.02866 0.00691 0.01908 0.02424 0.04326 -0.98540 D21 1.09766 0.00517 0.01095 0.05295 0.06380 1.16146 D22 -3.06532 0.01191 0.02761 0.03853 0.06591 -2.99940 D23 1.04897 0.00100 0.00610 -0.01623 -0.00978 1.03919 D24 -3.10789 -0.00074 -0.00202 0.01248 0.01076 -3.09713 D25 -0.98768 0.00600 0.01464 -0.00194 0.01287 -0.97481 D26 -3.13832 0.00200 0.00960 -0.00850 0.00126 -3.13706 D27 -1.01200 0.00026 0.00148 0.02021 0.02180 -0.99020 D28 1.10821 0.00700 0.01814 0.00578 0.02391 1.13212 D29 1.03999 0.00029 0.00176 -0.03030 -0.02840 1.01159 D30 -2.10083 0.00086 0.00248 -0.02410 -0.02128 -2.12211 D31 3.14131 -0.00064 0.00022 -0.00287 -0.00276 3.13855 D32 0.00049 -0.00008 0.00094 0.00332 0.00436 0.00485 D33 -1.03805 -0.00191 -0.00353 0.01797 0.01348 -1.02457 D34 2.10431 -0.00134 -0.00281 0.02416 0.02060 2.12491 D35 -1.01862 0.00816 0.01927 0.03194 0.05126 -0.96736 D36 -3.13977 0.00618 0.01418 0.02733 0.04146 -3.09831 D37 1.08994 0.00606 0.01268 0.04070 0.05328 1.14323 D38 -3.13564 0.00144 0.00610 -0.00605 0.00017 -3.13548 D39 1.02639 -0.00055 0.00101 -0.01066 -0.00964 1.01676 D40 -1.02707 -0.00066 -0.00050 0.00271 0.00219 -1.02489 D41 1.04836 -0.00091 0.00078 -0.01080 -0.00973 1.03863 D42 -1.07279 -0.00290 -0.00431 -0.01541 -0.01954 -1.09233 D43 -3.12626 -0.00301 -0.00582 -0.00204 -0.00771 -3.13397 D44 -1.09797 -0.00538 -0.01179 -0.04963 -0.06151 -1.15947 D45 1.01165 -0.00510 -0.01270 -0.02375 -0.03671 0.97494 D46 3.07947 -0.01459 -0.03510 -0.04947 -0.08472 2.99475 D47 3.11844 0.00011 -0.00065 -0.01150 -0.01229 3.10614 D48 -1.05513 0.00039 -0.00156 0.01437 0.01250 -1.04263 D49 1.01269 -0.00910 -0.02396 -0.01135 -0.03550 0.97718 D50 1.02038 -0.00058 -0.00339 -0.01714 -0.02052 0.99986 D51 3.13000 -0.00030 -0.00430 0.00873 0.00427 3.13427 D52 -1.08537 -0.00979 -0.02670 -0.01699 -0.04373 -1.12910 D53 0.00104 0.00020 0.00013 0.00192 0.00200 0.00304 D54 2.11070 0.00072 0.00214 0.00292 0.00512 2.11582 D55 -2.10100 0.00172 0.00513 -0.00093 0.00423 -2.09677 D56 -2.10845 -0.00047 -0.00185 -0.00077 -0.00274 -2.11119 D57 0.00121 0.00004 0.00017 0.00023 0.00038 0.00159 D58 2.07270 0.00105 0.00315 -0.00362 -0.00051 2.07219 D59 2.10282 -0.00158 -0.00522 0.00396 -0.00134 2.10148 D60 -2.07070 -0.00107 -0.00320 0.00496 0.00178 -2.06892 D61 0.00079 -0.00006 -0.00022 0.00111 0.00089 0.00168 D62 0.00844 -0.00079 -0.00307 0.00018 -0.00288 0.00556 D63 -2.10105 0.00284 0.00460 -0.01292 -0.00826 -2.10931 D64 2.13312 0.00512 0.00816 -0.00577 0.00241 2.13554 D65 2.09941 -0.00312 -0.00559 0.01378 0.00819 2.10760 D66 -0.01007 0.00051 0.00208 0.00067 0.00281 -0.00727 D67 -2.05909 0.00279 0.00564 0.00783 0.01348 -2.04561 D68 -2.12243 -0.00610 -0.01062 0.00507 -0.00553 -2.12796 D69 2.05127 -0.00247 -0.00295 -0.00804 -0.01092 2.04035 D70 0.00225 -0.00019 0.00060 -0.00088 -0.00024 0.00201 D71 1.02526 0.00329 0.00955 0.00808 0.01806 1.04332 D72 -2.11819 0.00333 0.00850 0.00713 0.01567 -2.10252 D73 -1.08131 -0.00278 -0.00753 0.00917 0.00172 -1.07959 D74 2.05843 -0.00274 -0.00859 0.00822 -0.00068 2.05775 D75 3.11972 0.00068 0.00180 0.00477 0.00642 3.12615 D76 -0.02372 0.00072 0.00075 0.00382 0.00402 -0.01970 D77 2.08790 -0.00175 -0.00520 0.00564 0.00036 2.08826 D78 -1.09864 -0.00212 -0.00428 0.01399 0.01064 -1.08800 D79 0.01898 -0.00023 -0.00159 -0.00121 -0.00251 0.01647 D80 3.11562 -0.00060 -0.00067 0.00713 0.00777 3.12339 D81 -2.06297 0.00251 0.00690 -0.01029 -0.00356 -2.06654 D82 1.03367 0.00214 0.00782 -0.00195 0.00672 1.04039 D83 0.03594 -0.00057 -0.00144 -0.00355 -0.00451 0.03144 D84 -3.10742 -0.00047 -0.00240 -0.00432 -0.00629 -3.11371 D85 -0.03432 0.00051 0.00220 0.00255 0.00426 -0.03006 D86 -3.12570 -0.00236 -0.00535 -0.01368 -0.01550 -3.14121 Item Value Threshold Converged? Maximum Force 0.070305 0.000450 NO RMS Force 0.011350 0.000300 NO Maximum Displacement 0.423757 0.001800 NO RMS Displacement 0.055503 0.001200 NO Predicted change in Energy=-4.137069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314111 0.385772 0.014879 2 6 0 1.200802 0.458101 -0.004441 3 6 0 0.036561 2.756457 -0.009644 4 6 0 -0.918517 1.578388 0.010858 5 6 0 1.612066 1.247216 -1.256191 6 1 0 2.726533 1.361756 -1.274163 7 1 0 1.324206 0.664352 -2.168385 8 6 0 0.917734 2.613430 -1.260998 9 1 0 1.667609 3.445867 -1.283161 10 1 0 0.278392 2.718744 -2.174773 11 1 0 -0.477330 3.754844 -0.016053 12 1 0 1.698586 -0.549295 -0.004939 13 6 0 0.919166 2.622312 1.243281 14 1 0 0.273104 2.765413 2.152965 15 6 0 1.615324 1.239498 1.249421 16 1 0 1.354830 0.637680 2.161092 17 1 0 -1.999591 1.729739 0.013666 18 1 0 -0.831203 -0.575508 0.021601 19 6 0 2.075994 3.602798 1.294432 20 6 0 3.095528 1.586234 1.306509 21 8 0 2.110878 4.819892 1.296801 22 8 0 3.292655 2.938043 1.352556 23 8 0 4.059357 0.855044 1.347831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516762 0.000000 3 C 2.396606 2.576417 0.000000 4 C 1.337032 2.397246 1.516721 0.000000 5 C 2.463303 1.535812 2.512748 2.849374 0.000000 6 H 3.443790 2.180972 3.283314 3.870994 1.120482 7 H 2.743780 2.177250 3.270336 3.257969 1.120130 8 C 2.847413 2.510877 1.537144 2.461859 1.532534 9 H 3.869923 3.283258 2.181158 3.442385 2.199518 10 H 3.253981 3.266754 2.178919 2.740435 2.188120 11 H 3.373165 3.699294 1.122899 2.220886 3.491664 12 H 2.219390 1.123671 3.700047 3.372908 2.191021 13 C 2.834088 2.513949 1.538443 2.446574 2.935704 14 H 3.252525 3.292220 2.175525 2.723529 3.964856 15 C 2.444516 1.534463 2.525649 2.840639 2.505626 16 H 2.730395 2.178419 3.307438 3.267498 3.480737 17 H 2.155711 3.443822 2.280484 1.091621 3.858682 18 H 1.091554 2.279928 3.443252 2.155692 3.305244 19 C 4.207031 3.513140 2.564409 3.835740 3.502809 20 C 3.838626 2.565397 3.529725 4.217977 2.980440 21 O 5.213953 4.641841 3.204271 4.619332 4.419343 22 O 4.616516 3.516731 3.534220 4.624152 3.533954 23 O 4.596107 3.187090 4.651989 5.204801 3.594991 6 7 8 9 10 6 H 0.000000 7 H 1.803476 0.000000 8 C 2.199685 2.188030 0.000000 9 H 2.337717 2.939111 1.120605 0.000000 10 H 2.940393 2.305275 1.120194 1.803774 0.000000 11 H 4.192190 4.174830 2.190644 2.510338 2.510914 12 H 2.513906 2.508705 3.491453 4.194775 4.171955 13 C 3.345609 3.954381 2.504295 2.760674 3.478934 14 H 4.442383 4.918672 3.477612 3.770229 4.327992 15 C 2.760110 3.478065 2.945594 3.359282 3.962405 16 H 3.769195 4.329668 3.975593 4.454955 4.928415 17 H 4.912246 4.116312 3.304007 4.251495 3.310076 18 H 4.253173 3.313469 3.856575 4.911001 4.111856 19 C 3.470324 4.603341 2.975002 2.614459 4.006034 20 C 2.616566 4.007784 3.519944 3.493363 4.619324 21 O 4.352883 5.467621 3.582513 2.956457 4.452488 22 O 3.115257 4.630495 3.546306 3.137780 4.644989 23 O 2.984632 4.458833 4.446088 4.399425 5.493433 11 12 13 14 15 11 H 0.000000 12 H 4.822899 0.000000 13 C 2.195166 3.496375 0.000000 14 H 2.499353 4.204264 1.124899 0.000000 15 C 3.508218 2.186351 1.548176 2.224042 0.000000 16 H 4.220602 2.493746 2.229561 2.386932 1.123025 17 H 2.533616 4.344060 3.290560 3.288519 3.851627 18 H 4.344951 2.530064 3.844782 4.113874 3.284400 19 C 2.874014 4.366999 1.517307 2.165342 2.408201 20 C 4.383761 2.869116 2.411225 3.173803 1.521345 21 O 3.091397 5.540098 2.500480 2.886402 3.614836 22 O 4.093048 4.067601 2.396889 3.128601 2.389379 23 O 5.554327 3.061927 3.604853 4.316649 2.476043 16 17 18 19 20 16 H 0.000000 17 H 4.129912 0.000000 18 H 3.290592 2.584445 0.000000 19 C 3.172239 4.664666 5.246917 0.000000 20 C 2.158725 5.258543 4.662975 2.259674 0.000000 21 O 4.336992 5.300135 6.276330 1.217596 3.380262 22 O 3.114573 5.591108 5.578771 1.387639 1.366882 23 O 2.832509 6.265456 5.265258 3.389208 1.210501 21 22 23 21 O 0.000000 22 O 2.222850 0.000000 23 O 4.418053 2.219625 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 -2.335343 0.688234 -0.675583 2 6 0 -1.109590 1.289583 -0.014921 3 6 0 -1.130668 -1.286524 -0.048841 4 6 0 -2.347111 -0.648644 -0.692127 5 6 0 -1.044113 0.749441 1.421281 6 1 0 -0.119860 1.136723 1.922528 7 1 0 -1.921696 1.137092 1.999441 8 6 0 -1.059236 -0.782893 1.401699 9 1 0 -0.143490 -1.200704 1.894241 10 1 0 -1.945434 -1.167854 1.968524 11 1 0 -1.148217 -2.409193 -0.063276 12 1 0 -1.111590 2.413187 -0.002786 13 6 0 0.093251 -0.765268 -0.821578 14 1 0 0.052417 -1.168934 -1.870761 15 6 0 0.103878 0.782789 -0.805636 16 1 0 0.076564 1.217686 -1.840675 17 1 0 -3.146667 -1.260146 -1.114515 18 1 0 -3.123759 1.324001 -1.082634 19 6 0 1.425078 -1.136250 -0.196414 20 6 0 1.445450 1.123222 -0.174145 21 8 0 1.934853 -2.213787 0.051745 22 8 0 2.157638 -0.003469 0.128708 23 8 0 1.942778 2.204257 0.047983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961188 0.8984877 0.6730610 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.1133921250 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157197119083 A.U. after 13 cycles Convg = 0.9050D-08 -V/T = 0.9967 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 0.013389773 -0.005536759 -0.000453749 2 6 -0.003214941 -0.004212660 -0.001077406 3 6 -0.002195054 -0.002171339 -0.001369859 4 6 0.003520626 0.014286960 0.000147288 5 6 -0.003656209 0.003779051 0.001462217 6 1 -0.000656794 0.001192550 0.000666158 7 1 -0.000279681 0.000398091 0.000681085 8 6 0.000802575 -0.004596882 0.001580069 9 1 0.000539169 -0.001257110 0.000596618 10 1 0.000160712 -0.000448035 0.000802636 11 1 -0.000434527 -0.004218526 0.000879653 12 1 -0.003720139 0.002080485 0.000169604 13 6 -0.002265474 -0.000616418 0.001307022 14 1 0.002721275 -0.000184637 -0.001087580 15 6 -0.002370064 0.002613982 -0.000900127 16 1 -0.000007983 0.001937394 -0.000757560 17 1 -0.000490273 0.003348560 -0.000127748 18 1 0.002310353 -0.002415251 -0.000118354 19 6 -0.020421454 0.001989549 -0.003338248 20 6 -0.029892536 -0.024225163 -0.002032331 21 8 0.003569643 0.004358388 0.000881753 22 8 0.018799345 0.023657015 0.001500342 23 8 0.023791657 -0.009759245 0.000588518 ------------------------------------------------------------------- Cartesian Forces: Max 0.029892536 RMS 0.007752221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026973208 RMS 0.003835353 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.10D-02 DEPred=-4.14D-02 R= 7.49D-01 SS= 1.41D+00 RLast= 5.02D-01 DXNew= 8.4853D-01 1.5065D+00 Trust test= 7.49D-01 RLast= 5.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00431 0.00442 0.00617 0.00685 Eigenvalues --- 0.00725 0.00762 0.01109 0.02085 0.02887 Eigenvalues --- 0.03185 0.03528 0.04241 0.04519 0.04611 Eigenvalues --- 0.05000 0.05063 0.05082 0.05145 0.05556 Eigenvalues --- 0.05674 0.06363 0.07583 0.07836 0.07914 Eigenvalues --- 0.07929 0.08352 0.08733 0.09312 0.10541 Eigenvalues --- 0.12100 0.15628 0.15829 0.16004 0.19128 Eigenvalues --- 0.21405 0.21770 0.24553 0.24995 0.25073 Eigenvalues --- 0.26661 0.27079 0.27552 0.28809 0.29477 Eigenvalues --- 0.29836 0.30626 0.31367 0.31461 0.31560 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.32234 0.33652 0.33996 0.37077 0.37230 Eigenvalues --- 0.45568 0.80817 0.91621 RFO step: Lambda=-5.44532037D-03 EMin= 4.22426862D-03 Quartic linear search produced a step of -0.08795. Iteration 1 RMS(Cart)= 0.01664433 RMS(Int)= 0.00026207 Iteration 2 RMS(Cart)= 0.00023650 RMS(Int)= 0.00013322 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86626 -0.01161 -0.00143 -0.03636 -0.03775 2.82851 R2 2.52662 0.00973 0.01475 -0.01037 0.00448 2.53110 R3 2.06274 0.00103 -0.00291 0.00709 0.00418 2.06692 R4 2.90226 -0.00236 -0.00164 -0.00469 -0.00631 2.89595 R5 2.12343 -0.00351 -0.00022 -0.00945 -0.00967 2.11376 R6 2.89972 -0.00217 -0.00173 -0.00082 -0.00253 2.89719 R7 2.86619 -0.01135 -0.00151 -0.03634 -0.03780 2.82838 R8 2.90478 -0.00267 -0.00178 -0.00594 -0.00778 2.89701 R9 2.12197 -0.00356 -0.00026 -0.00969 -0.00994 2.11203 R10 2.90724 -0.00362 -0.00069 -0.01154 -0.01229 2.89495 R11 2.06286 0.00095 -0.00292 0.00690 0.00399 2.06685 R12 2.11740 -0.00054 -0.00001 -0.00142 -0.00144 2.11597 R13 2.11674 -0.00069 -0.00007 -0.00187 -0.00194 2.11480 R14 2.89607 -0.00484 -0.00246 -0.01236 -0.01486 2.88121 R15 2.11764 -0.00058 -0.00003 -0.00151 -0.00155 2.11609 R16 2.11686 -0.00079 -0.00007 -0.00214 -0.00221 2.11465 R17 2.12575 -0.00247 -0.00062 -0.00588 -0.00650 2.11925 R18 2.92563 0.00331 -0.00256 0.01026 0.00759 2.93322 R19 2.86730 -0.00137 -0.00280 -0.00056 -0.00336 2.86394 R20 2.12221 -0.00165 -0.00034 -0.00401 -0.00434 2.11787 R21 2.87492 -0.00105 -0.00228 0.00139 -0.00092 2.87401 R22 2.30092 0.00446 0.00242 -0.00064 0.00177 2.30269 R23 2.62226 0.01174 0.00656 0.01587 0.02248 2.64474 R24 2.58303 0.02697 0.01944 0.04901 0.06850 2.65154 R25 2.28752 0.02486 0.00368 0.02077 0.02445 2.31196 A1 1.99207 -0.00046 -0.00422 0.01185 0.00765 1.99972 A2 2.11206 -0.00305 0.00497 -0.02882 -0.02385 2.08820 A3 2.17901 0.00351 -0.00075 0.01693 0.01617 2.19518 A4 1.87794 -0.00050 0.00154 -0.00840 -0.00688 1.87106 A5 1.98200 -0.00131 -0.00410 -0.00474 -0.00876 1.97324 A6 1.85843 0.00124 0.00360 -0.00908 -0.00554 1.85289 A7 1.91947 0.00179 -0.00071 0.01744 0.01670 1.93617 A8 1.90923 -0.00190 0.00138 -0.01310 -0.01164 1.89759 A9 1.91477 0.00056 -0.00153 0.01603 0.01444 1.92920 A10 1.87518 -0.00071 0.00172 -0.00543 -0.00369 1.87149 A11 1.98503 -0.00135 -0.00424 -0.00624 -0.01045 1.97458 A12 1.85722 0.00162 0.00332 -0.00631 -0.00302 1.85420 A13 1.91817 0.00192 -0.00060 0.01882 0.01821 1.93638 A14 1.90287 -0.00107 0.00085 -0.00757 -0.00663 1.89624 A15 1.92275 -0.00047 -0.00084 0.00542 0.00451 1.92725 A16 1.99129 0.00011 -0.00415 0.01304 0.00889 2.00018 A17 2.17894 0.00329 -0.00075 0.01663 0.01583 2.19477 A18 2.11292 -0.00341 0.00491 -0.02978 -0.02492 2.08800 A19 1.90916 0.00005 0.00042 -0.00216 -0.00174 1.90742 A20 1.90452 -0.00051 0.00069 -0.00169 -0.00101 1.90350 A21 1.91695 0.00114 -0.00091 0.00811 0.00722 1.92417 A22 1.87103 0.00065 0.00034 0.00518 0.00553 1.87655 A23 1.93847 -0.00073 -0.00052 -0.00970 -0.01021 1.92827 A24 1.92292 -0.00061 0.00004 0.00020 0.00020 1.92313 A25 1.91784 0.00105 -0.00086 0.00690 0.00597 1.92381 A26 1.90772 -0.00016 0.00050 -0.00154 -0.00100 1.90672 A27 1.90513 -0.00027 0.00061 -0.00191 -0.00129 1.90384 A28 1.93812 -0.00045 -0.00051 -0.00888 -0.00935 1.92876 A29 1.92298 -0.00082 -0.00002 0.00022 0.00020 1.92319 A30 1.87125 0.00063 0.00033 0.00515 0.00548 1.87672 A31 1.89443 0.00228 0.00043 0.01516 0.01555 1.90998 A32 1.91674 -0.00085 -0.00072 -0.00154 -0.00222 1.91452 A33 1.99162 -0.00405 -0.00228 -0.01655 -0.01882 1.97280 A34 1.94838 -0.00119 -0.00163 0.00152 -0.00018 1.94820 A35 1.90542 -0.00088 -0.00066 -0.00469 -0.00524 1.90018 A36 1.80721 0.00461 0.00488 0.00530 0.01011 1.81732 A37 1.90723 0.00015 -0.00114 0.00845 0.00721 1.91444 A38 1.90477 0.00155 0.00092 0.00569 0.00662 1.91138 A39 1.99277 -0.00338 -0.00123 -0.01237 -0.01355 1.97922 A40 1.95796 -0.00140 -0.00135 -0.00579 -0.00706 1.95090 A41 1.80707 0.00319 0.00279 0.00446 0.00729 1.81436 A42 1.89374 -0.00019 -0.00001 -0.00109 -0.00115 1.89259 A43 2.30210 0.00393 -0.00773 0.02875 0.02087 2.32297 A44 1.93941 0.00015 -0.00146 0.00494 0.00340 1.94281 A45 2.04166 -0.00408 0.00918 -0.03379 -0.02474 2.01692 A46 1.94656 -0.00310 -0.00370 -0.00410 -0.00795 1.93861 A47 2.26309 0.00910 -0.01335 0.06027 0.04673 2.30982 A48 2.07305 -0.00598 0.01700 -0.05510 -0.03828 2.03476 A49 1.92401 -0.00484 -0.00253 -0.01034 -0.01273 1.91128 D1 -1.00905 0.00092 -0.00282 0.00756 0.00475 -1.00430 D2 -3.13766 -0.00015 -0.00039 -0.00551 -0.00586 3.13966 D3 1.03645 -0.00090 0.00162 -0.01643 -0.01478 1.02166 D4 2.12307 0.00088 -0.00202 0.00348 0.00147 2.12454 D5 -0.00554 -0.00019 0.00040 -0.00959 -0.00915 -0.01469 D6 -2.11462 -0.00094 0.00242 -0.02050 -0.01806 -2.13269 D7 -0.00184 -0.00004 0.00019 0.00784 0.00812 0.00627 D8 3.13151 -0.00019 0.00084 -0.00788 -0.00716 3.12435 D9 -3.13354 0.00005 -0.00064 0.01239 0.01189 -3.12165 D10 -0.00018 -0.00011 0.00001 -0.00333 -0.00339 -0.00357 D11 3.09410 -0.00023 0.00385 -0.02361 -0.01973 3.07436 D12 -1.14725 0.00029 0.00491 -0.01958 -0.01465 -1.16190 D13 0.96233 -0.00008 0.00482 -0.01537 -0.01055 0.95179 D14 -1.02211 -0.00105 -0.00065 -0.02398 -0.02463 -1.04674 D15 1.01973 -0.00053 0.00041 -0.01995 -0.01955 1.00019 D16 3.12932 -0.00090 0.00032 -0.01574 -0.01544 3.11387 D17 1.08196 -0.00044 -0.00211 -0.00159 -0.00374 1.07822 D18 3.12380 0.00008 -0.00106 0.00244 0.00134 3.12514 D19 -1.04980 -0.00029 -0.00115 0.00665 0.00545 -1.04436 D20 -0.98540 0.00055 -0.00380 0.01320 0.00939 -0.97601 D21 1.16146 -0.00010 -0.00561 0.01511 0.00958 1.17105 D22 -2.99940 -0.00151 -0.00580 0.00945 0.00372 -2.99569 D23 1.03919 -0.00033 0.00086 -0.00808 -0.00722 1.03197 D24 -3.09713 -0.00098 -0.00095 -0.00617 -0.00703 -3.10416 D25 -0.97481 -0.00239 -0.00113 -0.01183 -0.01290 -0.98771 D26 -3.13706 0.00104 -0.00011 0.01517 0.01504 -3.12202 D27 -0.99020 0.00039 -0.00192 0.01707 0.01523 -0.97497 D28 1.13212 -0.00102 -0.00210 0.01142 0.00936 1.14149 D29 1.01159 -0.00077 0.00250 -0.01780 -0.01525 0.99634 D30 -2.12211 -0.00065 0.00187 -0.00298 -0.00119 -2.12330 D31 3.13855 0.00029 0.00024 -0.00183 -0.00155 3.13700 D32 0.00485 0.00040 -0.00038 0.01300 0.01251 0.01736 D33 -1.02457 0.00000 -0.00119 -0.00325 -0.00435 -1.02891 D34 2.12491 0.00012 -0.00181 0.01157 0.00972 2.13463 D35 -0.96736 0.00008 -0.00451 0.01585 0.01138 -0.95598 D36 -3.09831 0.00008 -0.00365 0.02345 0.01982 -3.07849 D37 1.14323 -0.00044 -0.00469 0.01921 0.01454 1.15777 D38 -3.13548 0.00101 -0.00001 0.01531 0.01531 -3.12016 D39 1.01676 0.00100 0.00085 0.02290 0.02375 1.04051 D40 -1.02489 0.00049 -0.00019 0.01867 0.01847 -1.00641 D41 1.03863 0.00107 0.00086 0.00176 0.00262 1.04125 D42 -1.09233 0.00106 0.00172 0.00936 0.01106 -1.08126 D43 -3.13397 0.00055 0.00068 0.00512 0.00578 -3.12819 D44 -1.15947 0.00015 0.00541 -0.02210 -0.01673 -1.17621 D45 0.97494 -0.00040 0.00323 -0.01151 -0.00832 0.96662 D46 2.99475 0.00233 0.00745 -0.01607 -0.00861 2.98614 D47 3.10614 0.00066 0.00108 -0.00874 -0.00766 3.09848 D48 -1.04263 0.00011 -0.00110 0.00185 0.00075 -1.04188 D49 0.97718 0.00284 0.00312 -0.00271 0.00046 0.97764 D50 0.99986 -0.00074 0.00181 -0.03050 -0.02873 0.97113 D51 3.13427 -0.00129 -0.00038 -0.01991 -0.02032 3.11395 D52 -1.12910 0.00144 0.00385 -0.02447 -0.02061 -1.14971 D53 0.00304 0.00019 -0.00018 0.00124 0.00105 0.00408 D54 2.11582 0.00040 -0.00045 -0.00190 -0.00236 2.11345 D55 -2.09677 0.00037 -0.00037 -0.00094 -0.00131 -2.09808 D56 -2.11119 -0.00015 0.00024 0.00488 0.00512 -2.10607 D57 0.00159 0.00006 -0.00003 0.00175 0.00171 0.00330 D58 2.07219 0.00003 0.00005 0.00271 0.00276 2.07495 D59 2.10148 -0.00011 0.00012 0.00442 0.00453 2.10602 D60 -2.06892 0.00010 -0.00016 0.00129 0.00112 -2.06780 D61 0.00168 0.00007 -0.00008 0.00225 0.00218 0.00386 D62 0.00556 -0.00016 0.00025 0.00158 0.00188 0.00744 D63 -2.10931 -0.00129 0.00073 -0.00762 -0.00679 -2.11610 D64 2.13554 -0.00225 -0.00021 -0.00616 -0.00625 2.12929 D65 2.10760 0.00136 -0.00072 0.02060 0.01986 2.12747 D66 -0.00727 0.00023 -0.00025 0.01140 0.01120 0.00393 D67 -2.04561 -0.00073 -0.00119 0.01286 0.01173 -2.03387 D68 -2.12796 0.00238 0.00049 0.01884 0.01940 -2.10856 D69 2.04035 0.00125 0.00096 0.00963 0.01074 2.05109 D70 0.00201 0.00030 0.00002 0.01109 0.01127 0.01329 D71 1.04332 0.00023 -0.00159 0.03338 0.03200 1.07532 D72 -2.10252 -0.00015 -0.00138 0.00199 0.00061 -2.10192 D73 -1.07959 0.00070 -0.00015 0.02858 0.02855 -1.05103 D74 2.05775 0.00032 0.00006 -0.00280 -0.00284 2.05491 D75 3.12615 0.00005 -0.00056 0.02621 0.02586 -3.13118 D76 -0.01970 -0.00033 -0.00035 -0.00518 -0.00553 -0.02523 D77 2.08826 0.00017 -0.00003 -0.00807 -0.00819 2.08007 D78 -1.08800 0.00048 -0.00094 0.02862 0.02794 -1.06006 D79 0.01647 -0.00031 0.00022 -0.01476 -0.01450 0.00197 D80 3.12339 0.00001 -0.00068 0.02193 0.02163 -3.13816 D81 -2.06654 -0.00026 0.00031 -0.00990 -0.00960 -2.07614 D82 1.04039 0.00005 -0.00059 0.02679 0.02653 1.06692 D83 0.03144 0.00000 0.00040 -0.00437 -0.00389 0.02754 D84 -3.11371 -0.00029 0.00055 -0.03043 -0.02919 3.14029 D85 -0.03006 0.00023 -0.00037 0.01242 0.01194 -0.01812 D86 -3.14121 -0.00037 0.00136 -0.02224 -0.01971 3.12227 Item Value Threshold Converged? Maximum Force 0.026973 0.000450 NO RMS Force 0.003835 0.000300 NO Maximum Displacement 0.055425 0.001800 NO RMS Displacement 0.016673 0.001200 NO Predicted change in Energy=-3.013772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300663 0.390388 0.009240 2 6 0 1.195015 0.446735 -0.002253 3 6 0 0.031797 2.755248 -0.005334 4 6 0 -0.903172 1.586621 0.012066 5 6 0 1.608933 1.247063 -1.241857 6 1 0 2.721741 1.371185 -1.247371 7 1 0 1.329765 0.670261 -2.159331 8 6 0 0.920381 2.607392 -1.245792 9 1 0 1.678928 3.431048 -1.256785 10 1 0 0.289271 2.718173 -2.163202 11 1 0 -0.496388 3.740200 -0.007302 12 1 0 1.671560 -0.565225 -0.002402 13 6 0 0.908341 2.621201 1.243881 14 1 0 0.278673 2.772307 2.159498 15 6 0 1.602113 1.232697 1.249551 16 1 0 1.340567 0.640925 2.164663 17 1 0 -1.983353 1.758090 0.004751 18 1 0 -0.805570 -0.579842 0.002401 19 6 0 2.057480 3.608920 1.270711 20 6 0 3.085606 1.564117 1.298794 21 8 0 2.108734 4.826260 1.287401 22 8 0 3.292019 2.951768 1.323315 23 8 0 4.086798 0.861245 1.318501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496784 0.000000 3 C 2.388160 2.585018 0.000000 4 C 1.339402 2.387872 1.496716 0.000000 5 C 2.438380 1.532472 2.508180 2.828125 0.000000 6 H 3.417011 2.176193 3.270181 3.843512 1.119723 7 H 2.727513 2.172811 3.266741 3.246642 1.119104 8 C 2.825096 2.508038 1.533029 2.439165 1.524669 9 H 3.842813 3.273247 2.176206 3.417474 2.185157 10 H 3.238227 3.263358 2.173490 2.726559 2.180493 11 H 3.355567 3.702402 1.117638 2.191747 3.488873 12 H 2.191574 1.118552 3.703292 3.355576 2.196488 13 C 2.821801 2.522565 1.531939 2.422664 2.925403 14 H 3.260794 3.304714 2.178930 2.722879 3.957926 15 C 2.422481 1.533127 2.521665 2.816573 2.491459 16 H 2.720708 2.180463 3.300323 3.249981 3.470418 17 H 2.168427 3.438273 2.248389 1.093731 3.836626 18 H 1.093765 2.248605 3.438614 2.168681 3.273467 19 C 4.184626 3.516205 2.541740 3.799913 3.477436 20 C 3.808859 2.552567 3.527789 4.191243 2.955672 21 O 5.207288 4.655999 3.205296 4.603620 4.411077 22 O 4.603784 3.525584 3.526043 4.602458 3.509830 23 O 4.602791 3.206028 4.667207 5.208910 3.583868 6 7 8 9 10 6 H 0.000000 7 H 1.805703 0.000000 8 C 2.184745 2.180511 0.000000 9 H 2.308806 2.925483 1.119787 0.000000 10 H 2.927462 2.297083 1.119023 1.805804 0.000000 11 H 4.184060 4.170203 2.196439 2.527604 2.511912 12 H 2.530318 2.509101 3.489382 4.188523 4.166591 13 C 3.325252 3.945329 2.489741 2.739158 3.464227 14 H 4.420235 4.916876 3.469148 3.750419 4.323052 15 C 2.739957 3.465687 2.929383 3.334722 3.946781 16 H 3.752718 4.324106 3.959135 4.427819 4.914326 17 H 4.884200 4.104068 3.273659 4.219308 3.284296 18 H 4.220232 3.285650 3.833452 4.883187 4.094559 19 C 3.433575 4.574983 2.937488 2.561869 3.963805 20 C 2.579258 3.980023 3.500220 3.463403 4.597472 21 O 4.328787 5.455189 3.571082 2.933298 4.434088 22 O 3.071137 4.602666 3.513342 3.080371 4.607262 23 O 2.950782 4.442187 4.432925 4.362777 5.476463 11 12 13 14 15 11 H 0.000000 12 H 4.820447 0.000000 13 C 2.188808 3.505573 0.000000 14 H 2.496510 4.213439 1.121458 0.000000 15 C 3.502993 2.191970 1.552191 2.224836 0.000000 16 H 4.206821 2.502104 2.226242 2.381268 1.120727 17 H 2.477897 4.330846 3.262253 3.284559 3.831596 18 H 4.331103 2.477178 3.837374 4.131047 3.261537 19 C 2.858810 4.381009 1.515530 2.157318 2.419554 20 C 4.389978 2.868228 2.420935 3.174808 1.520860 21 O 3.105228 5.560830 2.511000 2.885897 3.629296 22 O 4.091967 4.093000 2.407801 3.132357 2.411727 23 O 5.572408 3.100480 3.633952 4.342954 2.513243 16 17 18 19 20 16 H 0.000000 17 H 4.118461 0.000000 18 H 3.282004 2.617843 0.000000 19 C 3.181526 4.621316 5.229856 0.000000 20 C 2.155730 5.235123 4.628006 2.288897 0.000000 21 O 4.344732 5.272953 6.274578 1.218533 3.405289 22 O 3.139430 5.567138 5.568421 1.399536 1.403133 23 O 2.882068 6.275110 5.267269 3.416158 1.223439 21 22 23 21 O 0.000000 22 O 2.217020 0.000000 23 O 4.431146 2.236511 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 -2.330079 0.681312 -0.653910 2 6 0 -1.118717 1.294937 -0.024285 3 6 0 -1.128239 -1.289993 -0.043300 4 6 0 -2.332816 -0.658018 -0.667607 5 6 0 -1.028505 0.754118 1.406745 6 1 0 -0.093086 1.137037 1.888556 7 1 0 -1.895394 1.141357 1.999150 8 6 0 -1.037552 -0.770487 1.396168 9 1 0 -0.108490 -1.171681 1.875551 10 1 0 -1.911209 -1.155590 1.979805 11 1 0 -1.158052 -2.407045 -0.063798 12 1 0 -1.141856 2.413243 -0.028182 13 6 0 0.081812 -0.773034 -0.827753 14 1 0 0.052542 -1.182456 -1.871394 15 6 0 0.084575 0.779144 -0.822110 16 1 0 0.052744 1.198788 -1.860818 17 1 0 -3.130108 -1.291367 -1.066906 18 1 0 -3.123141 1.326356 -1.042873 19 6 0 1.405194 -1.147544 -0.191175 20 6 0 1.423301 1.141271 -0.197858 21 8 0 1.939062 -2.215387 0.052793 22 8 0 2.152487 -0.010215 0.135531 23 8 0 1.951226 2.215742 0.054354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934414 0.9054329 0.6741824 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3726257302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159394358160 A.U. after 12 cycles Convg = 0.8458D-08 -V/T = 0.9966 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 -0.004056773 -0.008839240 -0.000070454 2 6 0.004297151 0.000217802 0.000184131 3 6 0.002249907 0.002555570 -0.000485972 4 6 -0.009666556 0.002032431 -0.001248133 5 6 0.001570062 0.000390579 -0.002196506 6 1 0.000716212 0.000286961 -0.000007982 7 1 -0.000017006 -0.000232499 -0.000236455 8 6 0.001021770 0.000996183 -0.002046598 9 1 0.000658904 0.000351720 -0.000117339 10 1 -0.000229322 0.000138939 -0.000233625 11 1 -0.000477068 0.000269455 -0.000105621 12 1 -0.000145154 0.000108861 0.000100467 13 6 0.006099454 0.000854376 0.002506922 14 1 0.000945218 -0.000492879 0.000205369 15 6 0.007694329 0.005248387 0.003669110 16 1 -0.000488848 0.000828068 0.000307196 17 1 -0.000275422 0.000137108 0.000276864 18 1 -0.000039957 -0.000255431 0.000138077 19 6 -0.001065260 -0.005443931 0.002138228 20 6 -0.000463463 -0.002016133 -0.002845800 21 8 -0.000071732 0.002792622 -0.000599572 22 8 -0.001520771 -0.007713679 -0.000071005 23 8 -0.006735675 0.007784731 0.000738696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009666556 RMS 0.002974848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009972557 RMS 0.001768819 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.20D-03 DEPred=-3.01D-03 R= 7.29D-01 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.4270D+00 5.6451D-01 Trust test= 7.29D-01 RLast= 1.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00433 0.00442 0.00619 0.00685 Eigenvalues --- 0.00735 0.00776 0.01104 0.02066 0.02865 Eigenvalues --- 0.03199 0.03551 0.04216 0.04468 0.04558 Eigenvalues --- 0.05017 0.05091 0.05108 0.05158 0.05518 Eigenvalues --- 0.05696 0.06447 0.07630 0.07920 0.07959 Eigenvalues --- 0.07967 0.08424 0.08623 0.09214 0.10698 Eigenvalues --- 0.12085 0.14086 0.15756 0.16008 0.18401 Eigenvalues --- 0.19135 0.21885 0.24532 0.24996 0.25124 Eigenvalues --- 0.26895 0.27094 0.27564 0.28789 0.29438 Eigenvalues --- 0.29836 0.30682 0.31390 0.31460 0.31568 Eigenvalues --- 0.31579 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.32098 0.33960 0.37017 0.37230 0.45566 Eigenvalues --- 0.46837 0.84832 0.96102 RFO step: Lambda=-9.22327679D-04 EMin= 4.24303154D-03 Quartic linear search produced a step of -0.20093. Iteration 1 RMS(Cart)= 0.01045154 RMS(Int)= 0.00020417 Iteration 2 RMS(Cart)= 0.00017045 RMS(Int)= 0.00013957 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82851 0.00722 0.00759 0.00442 0.01199 2.84050 R2 2.53110 0.00634 -0.00090 0.01641 0.01554 2.54664 R3 2.06692 0.00024 -0.00084 0.00225 0.00141 2.06833 R4 2.89595 0.00311 0.00127 0.00585 0.00709 2.90304 R5 2.11376 -0.00016 0.00194 -0.00412 -0.00217 2.11158 R6 2.89719 0.00334 0.00051 0.00621 0.00668 2.90387 R7 2.82838 0.00700 0.00760 0.00378 0.01141 2.83980 R8 2.89701 0.00307 0.00156 0.00452 0.00612 2.90312 R9 2.11203 0.00046 0.00200 -0.00272 -0.00072 2.11131 R10 2.89495 0.00468 0.00247 0.00755 0.01002 2.90497 R11 2.06685 0.00029 -0.00080 0.00228 0.00148 2.06833 R12 2.11597 0.00074 0.00029 0.00133 0.00162 2.11759 R13 2.11480 0.00032 0.00039 0.00003 0.00041 2.11521 R14 2.88121 0.00103 0.00299 -0.00391 -0.00092 2.88029 R15 2.11609 0.00071 0.00031 0.00119 0.00150 2.11759 R16 2.11465 0.00033 0.00044 -0.00004 0.00041 2.11505 R17 2.11925 -0.00043 0.00131 -0.00357 -0.00226 2.11699 R18 2.93322 -0.00230 -0.00152 -0.00878 -0.01040 2.92282 R19 2.86394 -0.00409 0.00067 -0.01121 -0.01060 2.85334 R20 2.11787 -0.00007 0.00087 -0.00183 -0.00095 2.11691 R21 2.87401 -0.00700 0.00018 -0.01708 -0.01686 2.85715 R22 2.30269 0.00278 -0.00036 0.00187 0.00152 2.30421 R23 2.64474 -0.00186 -0.00452 0.00299 -0.00150 2.64324 R24 2.65154 -0.00760 -0.01376 0.00295 -0.01075 2.64079 R25 2.31196 -0.00997 -0.00491 -0.00173 -0.00664 2.30532 A1 1.99972 -0.00154 -0.00154 -0.00440 -0.00595 1.99377 A2 2.08820 0.00068 0.00479 -0.00568 -0.00088 2.08732 A3 2.19518 0.00086 -0.00325 0.01009 0.00685 2.20203 A4 1.87106 0.00099 0.00138 0.00366 0.00510 1.87616 A5 1.97324 -0.00119 0.00176 -0.00753 -0.00576 1.96747 A6 1.85289 0.00122 0.00111 0.00638 0.00744 1.86033 A7 1.93617 0.00011 -0.00336 0.00274 -0.00062 1.93555 A8 1.89759 -0.00115 0.00234 -0.00626 -0.00395 1.89364 A9 1.92920 0.00006 -0.00290 0.00109 -0.00178 1.92742 A10 1.87149 0.00106 0.00074 0.00080 0.00151 1.87300 A11 1.97458 -0.00126 0.00210 -0.00965 -0.00756 1.96702 A12 1.85420 0.00120 0.00061 0.00679 0.00743 1.86163 A13 1.93638 0.00002 -0.00366 0.00359 -0.00007 1.93631 A14 1.89624 -0.00139 0.00133 -0.00065 0.00065 1.89689 A15 1.92725 0.00039 -0.00091 -0.00052 -0.00139 1.92587 A16 2.00018 -0.00179 -0.00179 -0.00471 -0.00659 1.99359 A17 2.19477 0.00100 -0.00318 0.01071 0.00738 2.20215 A18 2.08800 0.00080 0.00501 -0.00544 -0.00058 2.08742 A19 1.90742 0.00008 0.00035 -0.00022 0.00015 1.90757 A20 1.90350 -0.00005 0.00020 0.00104 0.00125 1.90475 A21 1.92417 0.00004 -0.00145 -0.00013 -0.00164 1.92253 A22 1.87655 0.00002 -0.00111 0.00290 0.00178 1.87834 A23 1.92827 -0.00048 0.00205 -0.00537 -0.00333 1.92494 A24 1.92313 0.00039 -0.00004 0.00191 0.00191 1.92504 A25 1.92381 0.00015 -0.00120 -0.00111 -0.00230 1.92151 A26 1.90672 0.00019 0.00020 0.00235 0.00253 1.90925 A27 1.90384 -0.00018 0.00026 -0.00067 -0.00041 1.90344 A28 1.92876 -0.00065 0.00188 -0.00411 -0.00222 1.92654 A29 1.92319 0.00047 -0.00004 0.00098 0.00093 1.92411 A30 1.87672 0.00002 -0.00110 0.00270 0.00160 1.87833 A31 1.90998 0.00038 -0.00313 0.01089 0.00779 1.91777 A32 1.91452 0.00046 0.00045 -0.00136 -0.00100 1.91352 A33 1.97280 0.00003 0.00378 -0.00116 0.00273 1.97553 A34 1.94820 -0.00028 0.00004 -0.00605 -0.00595 1.94224 A35 1.90018 -0.00003 0.00105 -0.00485 -0.00389 1.89630 A36 1.81732 -0.00060 -0.00203 0.00167 -0.00040 1.81691 A37 1.91444 0.00075 -0.00145 0.00156 0.00015 1.91459 A38 1.91138 0.00020 -0.00133 0.00775 0.00647 1.91786 A39 1.97922 -0.00083 0.00272 -0.00938 -0.00668 1.97254 A40 1.95090 -0.00049 0.00142 -0.00994 -0.00862 1.94227 A41 1.81436 -0.00010 -0.00147 0.00356 0.00213 1.81649 A42 1.89259 0.00042 0.00023 0.00566 0.00592 1.89850 A43 2.32297 0.00034 -0.00419 0.00990 0.00553 2.32850 A44 1.94281 -0.00113 -0.00068 -0.00088 -0.00176 1.94105 A45 2.01692 0.00080 0.00497 -0.00810 -0.00330 2.01362 A46 1.93861 0.00135 0.00160 0.00026 0.00157 1.94018 A47 2.30982 0.00225 -0.00939 0.02725 0.01733 2.32715 A48 2.03476 -0.00359 0.00769 -0.02745 -0.02021 2.01456 A49 1.91128 0.00050 0.00256 -0.00423 -0.00152 1.90976 D1 -1.00430 -0.00013 -0.00095 0.00931 0.00837 -0.99593 D2 3.13966 -0.00021 0.00118 0.00810 0.00927 -3.13426 D3 1.02166 -0.00040 0.00297 0.00696 0.00993 1.03159 D4 2.12454 0.00010 -0.00029 0.00971 0.00946 2.13400 D5 -0.01469 0.00003 0.00184 0.00850 0.01036 -0.00433 D6 -2.13269 -0.00016 0.00363 0.00735 0.01102 -2.12167 D7 0.00627 -0.00012 -0.00163 -0.01664 -0.01823 -0.01195 D8 3.12435 0.00035 0.00144 0.01142 0.01304 3.13739 D9 -3.12165 -0.00037 -0.00239 -0.01692 -0.01933 -3.14098 D10 -0.00357 0.00011 0.00068 0.01114 0.01194 0.00836 D11 3.07436 0.00074 0.00396 -0.00006 0.00386 3.07822 D12 -1.16190 0.00078 0.00294 0.00390 0.00680 -1.15510 D13 0.95179 0.00126 0.00212 0.00684 0.00893 0.96072 D14 -1.04674 0.00000 0.00495 -0.00524 -0.00029 -1.04702 D15 1.00019 0.00004 0.00393 -0.00129 0.00266 1.00285 D16 3.11387 0.00051 0.00310 0.00166 0.00479 3.11866 D17 1.07822 -0.00062 0.00075 -0.00628 -0.00548 1.07274 D18 3.12514 -0.00058 -0.00027 -0.00232 -0.00253 3.12261 D19 -1.04436 -0.00011 -0.00109 0.00062 -0.00040 -1.04476 D20 -0.97601 -0.00089 -0.00189 0.00816 0.00635 -0.96966 D21 1.17105 -0.00088 -0.00193 0.00188 -0.00008 1.17097 D22 -2.99569 -0.00076 -0.00075 0.00838 0.00764 -2.98805 D23 1.03197 0.00033 0.00145 0.01266 0.01416 1.04613 D24 -3.10416 0.00034 0.00141 0.00637 0.00773 -3.09643 D25 -0.98771 0.00046 0.00259 0.01288 0.01545 -0.97226 D26 -3.12202 -0.00026 -0.00302 0.01266 0.00970 -3.11232 D27 -0.97497 -0.00024 -0.00306 0.00637 0.00328 -0.97168 D28 1.14149 -0.00012 -0.00188 0.01288 0.01100 1.15248 D29 0.99634 0.00029 0.00306 0.01373 0.01679 1.01313 D30 -2.12330 -0.00016 0.00024 -0.01271 -0.01236 -2.13566 D31 3.13700 0.00026 0.00031 0.01263 0.01293 -3.13325 D32 0.01736 -0.00019 -0.00251 -0.01381 -0.01622 0.00114 D33 -1.02891 0.00080 0.00087 0.01078 0.01166 -1.01725 D34 2.13463 0.00035 -0.00195 -0.01565 -0.01749 2.11714 D35 -0.95598 -0.00138 -0.00229 -0.00242 -0.00470 -0.96068 D36 -3.07849 -0.00079 -0.00398 0.00187 -0.00211 -3.08061 D37 1.15777 -0.00081 -0.00292 -0.00233 -0.00525 1.15251 D38 -3.12016 -0.00054 -0.00308 0.00678 0.00372 -3.11644 D39 1.04051 0.00005 -0.00477 0.01107 0.00631 1.04682 D40 -1.00641 0.00003 -0.00371 0.00687 0.00317 -1.00325 D41 1.04125 -0.00012 -0.00053 0.00558 0.00507 1.04631 D42 -1.08126 0.00047 -0.00222 0.00987 0.00765 -1.07361 D43 -3.12819 0.00044 -0.00116 0.00567 0.00451 -3.12368 D44 -1.17621 0.00072 0.00336 0.01229 0.01567 -1.16054 D45 0.96662 0.00091 0.00167 0.01099 0.01268 0.97930 D46 2.98614 0.00047 0.00173 0.01149 0.01318 2.99932 D47 3.09848 -0.00046 0.00154 0.00822 0.00979 3.10827 D48 -1.04188 -0.00027 -0.00015 0.00692 0.00680 -1.03508 D49 0.97764 -0.00071 -0.00009 0.00742 0.00730 0.98494 D50 0.97113 0.00017 0.00577 0.00452 0.01033 0.98146 D51 3.11395 0.00036 0.00408 0.00322 0.00734 3.12129 D52 -1.14971 -0.00008 0.00414 0.00372 0.00784 -1.14187 D53 0.00408 -0.00006 -0.00021 -0.00637 -0.00656 -0.00248 D54 2.11345 -0.00015 0.00047 -0.00684 -0.00635 2.10710 D55 -2.09808 -0.00024 0.00026 -0.00545 -0.00517 -2.10325 D56 -2.10607 0.00012 -0.00103 -0.00249 -0.00351 -2.10958 D57 0.00330 0.00003 -0.00034 -0.00296 -0.00330 0.00000 D58 2.07495 -0.00005 -0.00056 -0.00157 -0.00212 2.07283 D59 2.10602 0.00016 -0.00091 -0.00393 -0.00483 2.10118 D60 -2.06780 0.00006 -0.00023 -0.00440 -0.00462 -2.07242 D61 0.00386 -0.00002 -0.00044 -0.00301 -0.00345 0.00041 D62 0.00744 0.00004 -0.00038 -0.01536 -0.01574 -0.00830 D63 -2.11610 -0.00040 0.00136 -0.01963 -0.01829 -2.13439 D64 2.12929 -0.00060 0.00126 -0.02358 -0.02233 2.10696 D65 2.12747 0.00065 -0.00399 -0.00653 -0.01054 2.11693 D66 0.00393 0.00020 -0.00225 -0.01081 -0.01308 -0.00915 D67 -2.03387 0.00000 -0.00236 -0.01475 -0.01712 -2.05099 D68 -2.10856 0.00012 -0.00390 -0.01425 -0.01822 -2.12678 D69 2.05109 -0.00032 -0.00216 -0.01853 -0.02077 2.03032 D70 0.01329 -0.00052 -0.00227 -0.02247 -0.02480 -0.01152 D71 1.07532 -0.00021 -0.00643 -0.01279 -0.01930 1.05602 D72 -2.10192 0.00038 -0.00012 0.02129 0.02129 -2.08063 D73 -1.05103 -0.00069 -0.00574 -0.02245 -0.02828 -1.07931 D74 2.05491 -0.00010 0.00057 0.01164 0.01231 2.06722 D75 -3.13118 -0.00002 -0.00520 -0.01399 -0.01932 3.13269 D76 -0.02523 0.00057 0.00111 0.02009 0.02126 -0.00397 D77 2.08007 0.00081 0.00165 0.01846 0.02011 2.10019 D78 -1.06006 -0.00014 -0.00561 -0.03435 -0.04028 -1.10033 D79 0.00197 0.00039 0.00291 0.01924 0.02209 0.02406 D80 -3.13816 -0.00055 -0.00435 -0.03357 -0.03830 3.10673 D81 -2.07614 0.00081 0.00193 0.02620 0.02816 -2.04797 D82 1.06692 -0.00013 -0.00533 -0.02661 -0.03223 1.03469 D83 0.02754 -0.00032 0.00078 -0.00869 -0.00806 0.01949 D84 3.14029 0.00016 0.00587 0.01927 0.02476 -3.11814 D85 -0.01812 -0.00007 -0.00240 -0.00722 -0.00947 -0.02759 D86 3.12227 0.00072 0.00396 0.03647 0.03918 -3.12173 Item Value Threshold Converged? Maximum Force 0.009973 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.051410 0.001800 NO RMS Displacement 0.010532 0.001200 NO Predicted change in Energy=-6.038170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311696 0.383950 0.010945 2 6 0 1.190128 0.445406 -0.001219 3 6 0 0.034873 2.753712 -0.007897 4 6 0 -0.914756 1.589051 -0.001093 5 6 0 1.609652 1.243266 -1.245166 6 1 0 2.723626 1.364690 -1.248883 7 1 0 1.328558 0.667017 -2.162667 8 6 0 0.929279 2.607164 -1.248331 9 1 0 1.695014 3.425288 -1.253660 10 1 0 0.301538 2.724667 -2.167477 11 1 0 -0.491458 3.739224 -0.009252 12 1 0 1.663658 -0.566696 0.001578 13 6 0 0.909502 2.616679 1.248830 14 1 0 0.282116 2.755144 2.166544 15 6 0 1.607006 1.236195 1.248660 16 1 0 1.353905 0.652609 2.170759 17 1 0 -1.993962 1.771440 0.000820 18 1 0 -0.812837 -0.589075 0.017011 19 6 0 2.050142 3.605162 1.290056 20 6 0 3.081608 1.569232 1.272977 21 8 0 2.103471 4.823299 1.299074 22 8 0 3.286122 2.950904 1.317844 23 8 0 4.093088 0.888450 1.313690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503130 0.000000 3 C 2.395045 2.581267 0.000000 4 C 1.347626 2.395508 1.502756 0.000000 5 C 2.451085 1.536224 2.508428 2.835475 0.000000 6 H 3.429606 2.180221 3.270905 3.852939 1.120579 7 H 2.737727 2.177184 3.266642 3.248847 1.119324 8 C 2.840506 2.509289 1.536266 2.447982 1.524184 9 H 3.856922 3.271576 2.181514 3.428058 2.183707 10 H 3.255847 3.267613 2.176175 2.731705 2.180910 11 H 3.360147 3.698247 1.117255 2.191458 3.488833 12 H 2.192222 1.117403 3.698397 3.360874 2.198465 13 C 2.829975 2.521071 1.537243 2.438491 2.931977 14 H 3.259107 3.295235 2.188453 2.736955 3.960794 15 C 2.437145 1.536663 2.520595 2.836489 2.493838 16 H 2.740657 2.187978 3.301670 3.277299 3.476036 17 H 2.180654 3.449174 2.254131 1.094512 3.849348 18 H 1.094512 2.254407 3.448689 2.180585 3.289228 19 C 4.194116 3.520096 2.543808 3.810824 3.492840 20 C 3.809479 2.542491 3.510873 4.194588 2.934953 21 O 5.215374 4.657350 3.204756 4.610909 4.419689 22 O 4.608854 3.522874 3.516689 4.608863 3.506508 23 O 4.621015 3.217522 4.657779 5.224748 3.583447 6 7 8 9 10 6 H 0.000000 7 H 1.807752 0.000000 8 C 2.182527 2.181652 0.000000 9 H 2.303069 2.927224 1.120582 0.000000 10 H 2.925724 2.299721 1.119238 1.807679 0.000000 11 H 4.184718 4.169905 2.198947 2.535304 2.513186 12 H 2.533266 2.513622 3.489265 4.184798 4.170520 13 C 3.331229 3.951594 2.497257 2.744691 3.471661 14 H 4.422609 4.919083 3.478805 3.760740 4.334171 15 C 2.738809 3.469676 2.928112 3.325880 3.948391 16 H 3.751953 4.333524 3.961158 4.419361 4.921504 17 H 4.897228 4.115770 3.286966 4.232903 3.298405 18 H 4.233941 3.303685 3.853830 4.900921 4.122464 19 C 3.452463 4.590716 2.948854 2.574677 3.973338 20 C 2.555340 3.961165 3.473733 3.428043 4.571711 21 O 4.340352 5.464323 3.574808 2.939001 4.434884 22 O 3.069294 4.600235 3.501161 3.060932 4.594169 23 O 2.944318 4.447102 4.419006 4.333312 5.464985 11 12 13 14 15 11 H 0.000000 12 H 4.815142 0.000000 13 C 2.192160 3.501180 0.000000 14 H 2.510163 4.198852 1.120261 0.000000 15 C 3.500150 2.192906 1.546690 2.214735 0.000000 16 H 4.205354 2.507589 2.214728 2.359958 1.120223 17 H 2.475841 4.341090 3.271400 3.292198 3.848449 18 H 4.340293 2.476644 3.841964 4.123495 3.271728 19 C 2.857604 4.383371 1.509920 2.148645 2.410413 20 C 4.372617 2.861682 2.411592 3.168912 1.511938 21 O 3.101708 5.561383 2.509434 2.889134 3.621648 22 O 4.080778 4.091266 2.400999 3.127725 2.400926 23 O 5.558341 3.121092 3.623010 4.328442 2.511127 16 17 18 19 20 16 H 0.000000 17 H 4.143505 0.000000 18 H 3.297754 2.639574 0.000000 19 C 3.158790 4.623791 5.235352 0.000000 20 C 2.152015 5.236476 4.626277 2.282373 0.000000 21 O 4.326238 5.271457 6.280313 1.219337 3.397998 22 O 3.121392 5.568212 5.570016 1.398740 1.397447 23 O 2.879811 6.289314 5.285125 3.399223 1.219923 21 22 23 21 O 0.000000 22 O 2.214697 0.000000 23 O 4.409289 2.214707 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 -2.342138 0.671612 -0.665147 2 6 0 -1.125607 1.291913 -0.036912 3 6 0 -1.122424 -1.289343 -0.030174 4 6 0 -2.344277 -0.675965 -0.653968 5 6 0 -1.031178 0.766840 1.403701 6 1 0 -0.095964 1.159209 1.880271 7 1 0 -1.900180 1.154443 1.993179 8 6 0 -1.027170 -0.757333 1.407883 9 1 0 -0.090461 -1.143846 1.886305 10 1 0 -1.894605 -1.145263 1.999289 11 1 0 -1.146784 -2.406270 -0.041968 12 1 0 -1.153374 2.408854 -0.053044 13 6 0 0.086112 -0.772694 -0.827438 14 1 0 0.055075 -1.177697 -1.871466 15 6 0 0.087597 0.773993 -0.825092 16 1 0 0.066894 1.182229 -1.868075 17 1 0 -3.130547 -1.324080 -1.053570 18 1 0 -3.129790 1.315449 -1.068924 19 6 0 1.411123 -1.142788 -0.205155 20 6 0 1.407955 1.139499 -0.185547 21 8 0 1.947013 -2.206886 0.054265 22 8 0 2.146221 -0.002674 0.135795 23 8 0 1.959239 2.202381 0.048076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981698 0.9024527 0.6745690 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4114722182 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159762474214 A.U. after 12 cycles Convg = 0.6240D-08 -V/T = 0.9966 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 -0.003106099 0.003109014 -0.000683817 2 6 -0.000014747 0.001450923 -0.000136311 3 6 0.001419462 -0.000244535 -0.000732081 4 6 0.000544153 -0.004667952 0.002058679 5 6 0.000283743 -0.000852121 0.000268771 6 1 0.000168711 -0.000229786 -0.000043050 7 1 0.000030828 -0.000126451 0.000218627 8 6 -0.000527341 0.000712936 0.000463039 9 1 -0.000100028 0.000127783 0.000131716 10 1 -0.000102287 0.000198186 0.000094362 11 1 -0.000166334 0.000460302 -0.000046323 12 1 0.000139879 -0.000308936 0.000046056 13 6 -0.000649795 0.000971025 0.000152252 14 1 -0.000818276 -0.000110721 0.000175362 15 6 0.001723000 -0.001159524 -0.001744352 16 1 -0.000113082 -0.000468093 0.000228683 17 1 0.001002223 -0.000518939 -0.000524915 18 1 0.000198906 0.001109993 -0.000204495 19 6 0.001268076 0.000770145 -0.002905220 20 6 0.000770221 -0.000947158 0.004070819 21 8 -0.000822522 0.001774878 0.000976882 22 8 -0.001177978 0.000013384 -0.000333340 23 8 0.000049286 -0.001064351 -0.001531344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667952 RMS 0.001230035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004429393 RMS 0.000595898 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.68D-04 DEPred=-6.04D-04 R= 6.10D-01 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.4270D+00 4.4586D-01 Trust test= 6.10D-01 RLast= 1.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00442 0.00463 0.00625 0.00695 Eigenvalues --- 0.00752 0.00910 0.01132 0.02068 0.02868 Eigenvalues --- 0.03242 0.03574 0.04249 0.04486 0.04567 Eigenvalues --- 0.05000 0.05055 0.05120 0.05166 0.05590 Eigenvalues --- 0.05714 0.06388 0.07696 0.07935 0.07948 Eigenvalues --- 0.08013 0.08424 0.08725 0.09178 0.10633 Eigenvalues --- 0.12131 0.14083 0.15751 0.15999 0.17772 Eigenvalues --- 0.19127 0.21751 0.24919 0.24986 0.25466 Eigenvalues --- 0.27070 0.27179 0.27571 0.28511 0.29724 Eigenvalues --- 0.30260 0.31057 0.31440 0.31465 0.31555 Eigenvalues --- 0.31578 0.31582 0.31582 0.31582 0.31639 Eigenvalues --- 0.32825 0.34928 0.37078 0.37230 0.45353 Eigenvalues --- 0.48731 0.83309 0.96205 RFO step: Lambda=-2.88842305D-04 EMin= 4.29051451D-03 Quartic linear search produced a step of -0.28017. Iteration 1 RMS(Cart)= 0.01029061 RMS(Int)= 0.00015589 Iteration 2 RMS(Cart)= 0.00014016 RMS(Int)= 0.00010625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84050 0.00094 -0.00336 0.00824 0.00486 2.84536 R2 2.54664 -0.00443 -0.00435 -0.00072 -0.00506 2.54158 R3 2.06833 -0.00108 -0.00040 -0.00120 -0.00159 2.06673 R4 2.90304 -0.00062 -0.00199 0.00223 0.00025 2.90329 R5 2.11158 0.00034 0.00061 -0.00057 0.00004 2.11163 R6 2.90387 -0.00036 -0.00187 0.00401 0.00215 2.90602 R7 2.83980 0.00121 -0.00320 0.00909 0.00592 2.84571 R8 2.90312 -0.00087 -0.00171 0.00219 0.00046 2.90358 R9 2.11131 0.00048 0.00020 0.00058 0.00078 2.11209 R10 2.90497 -0.00088 -0.00281 0.00357 0.00076 2.90573 R11 2.06833 -0.00108 -0.00041 -0.00116 -0.00157 2.06676 R12 2.11759 0.00014 -0.00045 0.00122 0.00077 2.11836 R13 2.11521 -0.00012 -0.00012 -0.00001 -0.00013 2.11509 R14 2.88029 0.00065 0.00026 0.00108 0.00132 2.88161 R15 2.11759 0.00002 -0.00042 0.00091 0.00049 2.11808 R16 2.11505 0.00000 -0.00011 0.00024 0.00012 2.11518 R17 2.11699 0.00059 0.00063 -0.00012 0.00052 2.11750 R18 2.92282 0.00137 0.00291 -0.00126 0.00160 2.92442 R19 2.85334 0.00081 0.00297 -0.00445 -0.00156 2.85178 R20 2.11691 0.00046 0.00027 0.00038 0.00064 2.11756 R21 2.85715 -0.00031 0.00472 -0.01067 -0.00589 2.85126 R22 2.30421 0.00174 -0.00043 0.00263 0.00221 2.30642 R23 2.64324 0.00073 0.00042 0.00112 0.00154 2.64478 R24 2.64079 0.00148 0.00301 -0.00165 0.00145 2.64224 R25 2.30532 0.00058 0.00186 -0.00302 -0.00116 2.30417 A1 1.99377 0.00048 0.00167 -0.00307 -0.00142 1.99235 A2 2.08732 0.00010 0.00025 0.00076 0.00101 2.08833 A3 2.20203 -0.00058 -0.00192 0.00235 0.00044 2.20247 A4 1.87616 -0.00013 -0.00143 0.00125 -0.00020 1.87596 A5 1.96747 0.00014 0.00161 -0.00501 -0.00338 1.96409 A6 1.86033 0.00006 -0.00209 0.00593 0.00383 1.86416 A7 1.93555 -0.00016 0.00017 -0.00063 -0.00047 1.93508 A8 1.89364 0.00035 0.00111 0.00060 0.00173 1.89537 A9 1.92742 -0.00024 0.00050 -0.00167 -0.00117 1.92625 A10 1.87300 0.00004 -0.00042 0.00589 0.00550 1.87850 A11 1.96702 0.00023 0.00212 -0.00458 -0.00247 1.96455 A12 1.86163 -0.00023 -0.00208 0.00386 0.00178 1.86341 A13 1.93631 -0.00019 0.00002 -0.00135 -0.00133 1.93498 A14 1.89689 0.00034 -0.00018 -0.00259 -0.00280 1.89409 A15 1.92587 -0.00018 0.00039 -0.00088 -0.00049 1.92538 A16 1.99359 0.00042 0.00185 -0.00281 -0.00117 1.99242 A17 2.20215 -0.00056 -0.00207 0.00235 0.00004 2.20219 A18 2.08742 0.00014 0.00016 0.00069 0.00062 2.08804 A19 1.90757 -0.00002 -0.00004 0.00126 0.00120 1.90877 A20 1.90475 -0.00006 -0.00035 -0.00145 -0.00177 1.90298 A21 1.92253 -0.00025 0.00046 -0.00276 -0.00232 1.92021 A22 1.87834 -0.00008 -0.00050 0.00094 0.00044 1.87877 A23 1.92494 0.00044 0.00093 0.00081 0.00177 1.92671 A24 1.92504 -0.00004 -0.00053 0.00127 0.00072 1.92575 A25 1.92151 -0.00025 0.00064 -0.00155 -0.00094 1.92057 A26 1.90925 -0.00004 -0.00071 -0.00077 -0.00145 1.90780 A27 1.90344 -0.00006 0.00011 0.00008 0.00018 1.90361 A28 1.92654 0.00040 0.00062 -0.00140 -0.00080 1.92574 A29 1.92411 0.00000 -0.00026 0.00283 0.00260 1.92671 A30 1.87833 -0.00005 -0.00045 0.00087 0.00042 1.87875 A31 1.91777 -0.00021 -0.00218 0.00304 0.00086 1.91863 A32 1.91352 -0.00011 0.00028 -0.00237 -0.00207 1.91145 A33 1.97553 -0.00027 -0.00077 -0.00245 -0.00325 1.97228 A34 1.94224 -0.00009 0.00167 -0.00284 -0.00119 1.94106 A35 1.89630 0.00031 0.00109 0.00314 0.00428 1.90057 A36 1.81691 0.00039 0.00011 0.00125 0.00135 1.81826 A37 1.91459 -0.00069 -0.00004 -0.00140 -0.00155 1.91304 A38 1.91786 0.00004 -0.00181 0.00130 -0.00052 1.91734 A39 1.97254 0.00044 0.00187 0.00010 0.00201 1.97455 A40 1.94227 0.00015 0.00242 -0.00288 -0.00040 1.94187 A41 1.81649 0.00040 -0.00060 0.00181 0.00127 1.81776 A42 1.89850 -0.00033 -0.00166 0.00098 -0.00073 1.89777 A43 2.32850 -0.00042 -0.00155 0.00163 -0.00011 2.32839 A44 1.94105 -0.00116 0.00049 -0.00417 -0.00386 1.93720 A45 2.01362 0.00158 0.00092 0.00265 0.00339 2.01701 A46 1.94018 -0.00086 -0.00044 -0.00082 -0.00164 1.93853 A47 2.32715 -0.00054 -0.00486 0.00919 0.00362 2.33077 A48 2.01456 0.00146 0.00566 -0.00575 -0.00079 2.01377 A49 1.90976 0.00123 0.00043 0.00235 0.00302 1.91278 D1 -0.99593 -0.00028 -0.00234 -0.01655 -0.01893 -1.01486 D2 -3.13426 -0.00009 -0.00260 -0.01342 -0.01604 3.13289 D3 1.03159 0.00009 -0.00278 -0.01230 -0.01511 1.01648 D4 2.13400 -0.00026 -0.00265 -0.01296 -0.01565 2.11835 D5 -0.00433 -0.00006 -0.00290 -0.00983 -0.01276 -0.01709 D6 -2.12167 0.00011 -0.00309 -0.00871 -0.01183 -2.13350 D7 -0.01195 0.00036 0.00511 0.02084 0.02589 0.01394 D8 3.13739 -0.00016 -0.00365 -0.01367 -0.01738 3.12001 D9 -3.14098 0.00033 0.00542 0.01699 0.02236 -3.11862 D10 0.00836 -0.00020 -0.00334 -0.01752 -0.02091 -0.01255 D11 3.07822 0.00007 -0.00108 0.00086 -0.00023 3.07798 D12 -1.15510 -0.00007 -0.00191 0.00189 -0.00004 -1.15513 D13 0.96072 -0.00030 -0.00250 0.00080 -0.00173 0.95899 D14 -1.04702 0.00006 0.00008 -0.00493 -0.00487 -1.05189 D15 1.00285 -0.00008 -0.00074 -0.00391 -0.00467 0.99818 D16 3.11866 -0.00031 -0.00134 -0.00500 -0.00636 3.11230 D17 1.07274 -0.00011 0.00154 -0.00701 -0.00548 1.06726 D18 3.12261 -0.00025 0.00071 -0.00599 -0.00528 3.11732 D19 -1.04476 -0.00048 0.00011 -0.00707 -0.00698 -1.05174 D20 -0.96966 0.00027 -0.00178 -0.00908 -0.01085 -0.98051 D21 1.17097 0.00003 0.00002 -0.01274 -0.01271 1.15826 D22 -2.98805 -0.00006 -0.00214 -0.01048 -0.01264 -3.00069 D23 1.04613 0.00032 -0.00397 -0.00428 -0.00826 1.03787 D24 -3.09643 0.00009 -0.00217 -0.00795 -0.01012 -3.10655 D25 -0.97226 0.00000 -0.00433 -0.00569 -0.01004 -0.98231 D26 -3.11232 0.00020 -0.00272 -0.00572 -0.00845 -3.12077 D27 -0.97168 -0.00003 -0.00092 -0.00939 -0.01031 -0.98200 D28 1.15248 -0.00012 -0.00308 -0.00713 -0.01024 1.14225 D29 1.01313 -0.00018 -0.00470 -0.01224 -0.01695 0.99618 D30 -2.13566 0.00031 0.00346 0.01981 0.02323 -2.11243 D31 -3.13325 -0.00024 -0.00362 -0.01276 -0.01639 3.13354 D32 0.00114 0.00025 0.00454 0.01929 0.02380 0.02494 D33 -1.01725 -0.00048 -0.00327 -0.01403 -0.01730 -1.03455 D34 2.11714 0.00001 0.00490 0.01802 0.02289 2.14003 D35 -0.96068 0.00044 0.00132 -0.00477 -0.00347 -0.96416 D36 -3.08061 0.00013 0.00059 -0.00154 -0.00096 -3.08156 D37 1.15251 0.00025 0.00147 -0.00220 -0.00074 1.15178 D38 -3.11644 0.00024 -0.00104 -0.00215 -0.00322 -3.11967 D39 1.04682 -0.00007 -0.00177 0.00107 -0.00071 1.04611 D40 -1.00325 0.00006 -0.00089 0.00042 -0.00049 -1.00373 D41 1.04631 0.00037 -0.00142 0.00149 0.00004 1.04636 D42 -1.07361 0.00006 -0.00214 0.00472 0.00256 -1.07105 D43 -3.12368 0.00018 -0.00126 0.00406 0.00278 -3.12090 D44 -1.16054 0.00008 -0.00439 -0.00241 -0.00680 -1.16734 D45 0.97930 -0.00024 -0.00355 -0.00552 -0.00908 0.97022 D46 2.99932 0.00002 -0.00369 -0.00698 -0.01069 2.98863 D47 3.10827 -0.00002 -0.00274 -0.00999 -0.01274 3.09553 D48 -1.03508 -0.00034 -0.00191 -0.01310 -0.01502 -1.05010 D49 0.98494 -0.00008 -0.00205 -0.01456 -0.01663 0.96831 D50 0.98146 0.00011 -0.00289 -0.00608 -0.00899 0.97247 D51 3.12129 -0.00021 -0.00206 -0.00920 -0.01126 3.11003 D52 -1.14187 0.00005 -0.00220 -0.01065 -0.01288 -1.15474 D53 -0.00248 0.00000 0.00184 0.00678 0.00858 0.00610 D54 2.10710 0.00005 0.00178 0.00390 0.00565 2.11275 D55 -2.10325 0.00023 0.00145 0.00587 0.00730 -2.09595 D56 -2.10958 -0.00010 0.00098 0.00648 0.00744 -2.10214 D57 0.00000 -0.00005 0.00092 0.00359 0.00451 0.00451 D58 2.07283 0.00013 0.00059 0.00557 0.00616 2.07899 D59 2.10118 -0.00025 0.00135 0.00401 0.00534 2.10653 D60 -2.07242 -0.00021 0.00129 0.00113 0.00241 -2.07001 D61 0.00041 -0.00002 0.00097 0.00310 0.00406 0.00447 D62 -0.00830 -0.00002 0.00441 0.01331 0.01770 0.00940 D63 -2.13439 0.00030 0.00512 0.01454 0.01967 -2.11472 D64 2.10696 0.00038 0.00625 0.01375 0.02000 2.12697 D65 2.11693 -0.00041 0.00295 0.01366 0.01660 2.13353 D66 -0.00915 -0.00010 0.00367 0.01488 0.01857 0.00942 D67 -2.05099 -0.00001 0.00480 0.01410 0.01891 -2.03209 D68 -2.12678 0.00013 0.00511 0.01669 0.02182 -2.10496 D69 2.03032 0.00044 0.00582 0.01792 0.02379 2.05411 D70 -0.01152 0.00053 0.00695 0.01713 0.02412 0.01260 D71 1.05602 0.00036 0.00541 0.02531 0.03073 1.08676 D72 -2.08063 -0.00042 -0.00596 -0.00758 -0.01353 -2.09416 D73 -1.07931 0.00059 0.00792 0.02080 0.02874 -1.05058 D74 2.06722 -0.00020 -0.00345 -0.01208 -0.01553 2.05169 D75 3.13269 0.00034 0.00541 0.02195 0.02738 -3.12312 D76 -0.00397 -0.00045 -0.00596 -0.01093 -0.01689 -0.02086 D77 2.10019 -0.00084 -0.00563 -0.01949 -0.02512 2.07506 D78 -1.10033 0.00048 0.01128 0.03948 0.05085 -1.04948 D79 0.02406 -0.00049 -0.00619 -0.01898 -0.02510 -0.00104 D80 3.10673 0.00083 0.01073 0.03998 0.05087 -3.12558 D81 -2.04797 -0.00072 -0.00789 -0.01706 -0.02495 -2.07293 D82 1.03469 0.00060 0.00903 0.04190 0.05102 1.08571 D83 0.01949 0.00016 0.00226 -0.00072 0.00161 0.02110 D84 -3.11814 -0.00046 -0.00694 -0.02716 -0.03403 3.13102 D85 -0.02759 0.00021 0.00265 0.01277 0.01535 -0.01224 D86 -3.12173 -0.00080 -0.01098 -0.03523 -0.04578 3.11567 Item Value Threshold Converged? Maximum Force 0.004429 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.045261 0.001800 NO RMS Displacement 0.010295 0.001200 NO Predicted change in Energy=-2.151899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312243 0.380950 0.004584 2 6 0 1.191897 0.449435 0.001045 3 6 0 0.031413 2.750784 -0.003694 4 6 0 -0.917799 1.581835 0.012106 5 6 0 1.614633 1.249138 -1.240791 6 1 0 2.728330 1.376757 -1.239339 7 1 0 1.340691 0.670002 -2.158554 8 6 0 0.924036 2.608664 -1.246227 9 1 0 1.684632 3.431915 -1.252294 10 1 0 0.293766 2.722294 -2.164207 11 1 0 -0.499524 3.734292 -0.005317 12 1 0 1.666641 -0.562123 0.003781 13 6 0 0.913854 2.622535 1.248987 14 1 0 0.293286 2.770690 2.170150 15 6 0 1.604129 1.237490 1.255582 16 1 0 1.338044 0.655253 2.175289 17 1 0 -1.996604 1.760948 -0.003275 18 1 0 -0.809569 -0.593034 -0.006940 19 6 0 2.058321 3.606013 1.267351 20 6 0 3.077560 1.559889 1.295527 21 8 0 2.116428 4.824969 1.287310 22 8 0 3.289503 2.941864 1.310459 23 8 0 4.087153 0.876218 1.301606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505702 0.000000 3 C 2.394635 2.577393 0.000000 4 C 1.344946 2.394425 1.505887 0.000000 5 C 2.453071 1.536355 2.508373 2.844934 0.000000 6 H 3.432792 2.181537 3.269271 3.860366 1.120986 7 H 2.737683 2.175927 3.269141 3.262512 1.119255 8 C 2.838242 2.507928 1.536510 2.455633 1.524882 9 H 3.856894 3.272435 2.180842 3.434261 2.183929 10 H 3.248506 3.265094 2.176570 2.739503 2.183477 11 H 3.358582 3.694757 1.117670 2.192790 3.488846 12 H 2.192115 1.117425 3.694506 3.357969 2.198256 13 C 2.841928 2.521316 1.537648 2.442926 2.928533 14 H 3.281340 3.301627 2.189651 2.745406 3.961767 15 C 2.443590 1.537800 2.519775 2.832830 2.496422 16 H 2.740556 2.188848 3.293402 3.259868 3.478333 17 H 2.177505 3.447699 2.256686 1.093681 3.851549 18 H 1.093669 2.256694 3.447953 2.177643 3.285231 19 C 4.197044 3.509730 2.540733 3.811853 3.470229 20 C 3.814079 2.542542 3.519264 4.196492 2.944424 21 O 5.224283 4.653444 3.211888 4.620671 4.407909 22 O 4.608270 3.510942 3.518331 4.608339 3.489897 23 O 4.613268 3.202516 4.654765 5.216345 3.565979 6 7 8 9 10 6 H 0.000000 7 H 1.808315 0.000000 8 C 2.184747 2.182739 0.000000 9 H 2.305027 2.927074 1.120842 0.000000 10 H 2.931373 2.303906 1.119303 1.808218 0.000000 11 H 4.183279 4.172852 2.198504 2.533164 2.512818 12 H 2.536097 2.509994 3.488247 4.186930 4.168015 13 C 3.322055 3.950432 2.495274 2.739635 3.470498 14 H 4.415552 4.924188 3.477891 3.753156 4.334627 15 C 2.740046 3.470989 2.932864 3.333380 3.951790 16 H 3.756747 4.333869 3.961564 4.424737 4.918780 17 H 4.899027 4.119822 3.285375 4.231273 3.292356 18 H 4.232684 3.293679 3.846047 4.896136 4.106403 19 C 3.420817 4.568586 2.932470 2.553148 3.958561 20 C 2.565355 3.967278 3.492580 3.454869 4.590256 21 O 4.318397 5.453393 3.571081 2.928590 4.433544 22 O 3.044001 4.581842 3.499014 3.063243 4.593032 23 O 2.924610 4.422476 4.415669 4.338906 5.459820 11 12 13 14 15 11 H 0.000000 12 H 4.811604 0.000000 13 C 2.192469 3.501325 0.000000 14 H 2.507934 4.205579 1.120534 0.000000 15 C 3.499892 2.193061 1.547538 2.214824 0.000000 16 H 4.196687 2.511060 2.215439 2.359368 1.120563 17 H 2.476961 4.337750 3.283483 3.314657 3.850196 18 H 4.338419 2.476426 3.858422 4.155796 3.281876 19 C 2.859844 4.373028 1.509095 2.151315 2.411707 20 C 4.383578 2.856963 2.411018 3.159618 1.508820 21 O 3.115071 5.556124 2.509655 2.885016 3.624013 22 O 4.088512 4.076642 2.397802 3.121808 2.397580 23 O 5.560058 3.100331 3.622460 4.328605 2.509591 16 17 18 19 20 16 H 0.000000 17 H 4.133834 0.000000 18 H 3.306445 2.636342 0.000000 19 C 3.170194 4.632620 5.242194 0.000000 20 C 2.149015 5.241608 4.630472 2.286102 0.000000 21 O 4.333696 5.288749 6.292161 1.220504 3.403614 22 O 3.128052 5.573453 5.570765 1.399558 1.398212 23 O 2.893052 6.284709 5.277204 3.401340 1.219312 21 22 23 21 O 0.000000 22 O 2.218722 0.000000 23 O 4.413230 2.214321 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 -2.347691 0.678295 -0.649527 2 6 0 -1.119607 1.288886 -0.028136 3 6 0 -1.125791 -1.288478 -0.038756 4 6 0 -2.346443 -0.666572 -0.664005 5 6 0 -1.016455 0.756712 1.409410 6 1 0 -0.074471 1.140013 1.880956 7 1 0 -1.878413 1.148402 2.006350 8 6 0 -1.025316 -0.768133 1.403468 9 1 0 -0.089779 -1.164959 1.876315 10 1 0 -1.894182 -1.155412 1.993319 11 1 0 -1.156221 -2.405572 -0.057722 12 1 0 -1.144848 2.405980 -0.038265 13 6 0 0.088509 -0.773988 -0.829412 14 1 0 0.064109 -1.179639 -1.873657 15 6 0 0.087389 0.773550 -0.829645 16 1 0 0.052579 1.179702 -1.873432 17 1 0 -3.143690 -1.308776 -1.048855 18 1 0 -3.141164 1.327499 -1.030376 19 6 0 1.406080 -1.142587 -0.192615 20 6 0 1.412274 1.143444 -0.209648 21 8 0 1.950579 -2.207118 0.052176 22 8 0 2.142891 0.001757 0.133495 23 8 0 1.947578 2.206109 0.056649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971548 0.9035122 0.6750147 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4396821367 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159789508250 A.U. after 12 cycles Convg = 0.6123D-08 -V/T = 0.9966 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 0.000668559 0.001466050 0.001120756 2 6 -0.000476771 0.000703463 -0.000119779 3 6 -0.000053167 -0.000851431 0.000802200 4 6 0.001659711 -0.000128546 -0.002074692 5 6 -0.000412477 -0.000601651 0.000598492 6 1 -0.000236491 -0.000166436 0.000063519 7 1 0.000083212 0.000009877 0.000089708 8 6 -0.000808474 0.000004818 0.000792965 9 1 -0.000212567 0.000051275 -0.000040311 10 1 0.000067332 -0.000020240 0.000171466 11 1 -0.000097806 0.000195225 -0.000017331 12 1 0.000267315 -0.000287582 0.000078863 13 6 -0.002032187 0.000108178 -0.002008675 14 1 -0.000435284 0.000186898 -0.000013940 15 6 -0.001001721 -0.001955721 0.000355260 16 1 -0.000549589 -0.000456162 0.000010163 17 1 0.000489342 -0.000122386 0.000580875 18 1 0.000193479 0.000472951 0.000079144 19 6 0.002169954 0.001816536 0.002381401 20 6 0.001102977 0.001333790 -0.003910847 21 8 -0.000340288 -0.001268001 -0.000838018 22 8 -0.001022178 0.001330198 0.000517273 23 8 0.000977120 -0.001821106 0.001381508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910847 RMS 0.001035497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001837044 RMS 0.000482090 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.70D-05 DEPred=-2.15D-04 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.70D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00429 0.00442 0.00491 0.00624 0.00697 Eigenvalues --- 0.00753 0.01057 0.01804 0.02071 0.02874 Eigenvalues --- 0.03351 0.03708 0.04326 0.04474 0.04535 Eigenvalues --- 0.04942 0.05062 0.05118 0.05265 0.05589 Eigenvalues --- 0.05725 0.06447 0.07696 0.07913 0.07924 Eigenvalues --- 0.08071 0.08395 0.08793 0.09171 0.10633 Eigenvalues --- 0.12145 0.13556 0.15741 0.16009 0.17679 Eigenvalues --- 0.19128 0.21844 0.24788 0.24925 0.25428 Eigenvalues --- 0.27077 0.27308 0.27568 0.28820 0.29738 Eigenvalues --- 0.30320 0.30488 0.31423 0.31463 0.31550 Eigenvalues --- 0.31578 0.31582 0.31582 0.31602 0.31607 Eigenvalues --- 0.33155 0.34890 0.36795 0.37230 0.45701 Eigenvalues --- 0.51729 0.84400 0.97169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.57893947D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53409 0.46591 Iteration 1 RMS(Cart)= 0.00591165 RMS(Int)= 0.00004931 Iteration 2 RMS(Cart)= 0.00004531 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002745 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84536 -0.00146 -0.00226 0.00027 -0.00199 2.84338 R2 2.54158 -0.00123 0.00236 -0.00547 -0.00311 2.53847 R3 2.06673 -0.00051 0.00074 -0.00165 -0.00091 2.06583 R4 2.90329 -0.00111 -0.00012 -0.00170 -0.00182 2.90147 R5 2.11163 0.00037 -0.00002 0.00108 0.00106 2.11269 R6 2.90602 -0.00150 -0.00100 -0.00198 -0.00298 2.90304 R7 2.84571 -0.00167 -0.00276 0.00037 -0.00239 2.84332 R8 2.90358 -0.00111 -0.00021 -0.00207 -0.00228 2.90130 R9 2.11209 0.00022 -0.00036 0.00105 0.00069 2.11278 R10 2.90573 -0.00117 -0.00036 -0.00166 -0.00201 2.90372 R11 2.06676 -0.00051 0.00073 -0.00164 -0.00091 2.06585 R12 2.11836 -0.00025 -0.00036 -0.00011 -0.00047 2.11788 R13 2.11509 -0.00010 0.00006 -0.00016 -0.00010 2.11498 R14 2.88161 0.00036 -0.00061 0.00167 0.00106 2.88266 R15 2.11808 -0.00011 -0.00023 -0.00006 -0.00029 2.11779 R16 2.11518 -0.00018 -0.00006 -0.00013 -0.00018 2.11499 R17 2.11750 0.00025 -0.00024 0.00106 0.00082 2.11832 R18 2.92442 0.00096 -0.00075 0.00352 0.00279 2.92721 R19 2.85178 0.00148 0.00073 0.00250 0.00324 2.85502 R20 2.11756 0.00038 -0.00030 0.00099 0.00069 2.11825 R21 2.85126 0.00160 0.00275 0.00138 0.00412 2.85537 R22 2.30642 -0.00130 -0.00103 0.00039 -0.00064 2.30578 R23 2.64478 -0.00047 -0.00072 0.00006 -0.00067 2.64411 R24 2.64224 0.00114 -0.00067 0.00198 0.00129 2.64352 R25 2.30417 0.00184 0.00054 0.00061 0.00115 2.30532 A1 1.99235 0.00038 0.00066 0.00070 0.00136 1.99371 A2 2.08833 -0.00014 -0.00047 0.00119 0.00071 2.08905 A3 2.20247 -0.00023 -0.00020 -0.00193 -0.00214 2.20033 A4 1.87596 -0.00028 0.00009 0.00040 0.00049 1.87644 A5 1.96409 0.00035 0.00158 0.00046 0.00204 1.96613 A6 1.86416 -0.00042 -0.00178 -0.00075 -0.00252 1.86164 A7 1.93508 0.00003 0.00022 -0.00036 -0.00014 1.93495 A8 1.89537 0.00045 -0.00081 0.00124 0.00043 1.89580 A9 1.92625 -0.00013 0.00055 -0.00093 -0.00039 1.92586 A10 1.87850 -0.00043 -0.00256 -0.00031 -0.00287 1.87563 A11 1.96455 0.00028 0.00115 0.00056 0.00171 1.96626 A12 1.86341 -0.00020 -0.00083 -0.00033 -0.00117 1.86224 A13 1.93498 0.00001 0.00062 -0.00053 0.00009 1.93507 A14 1.89409 0.00038 0.00130 0.00056 0.00187 1.89596 A15 1.92538 -0.00004 0.00023 0.00007 0.00029 1.92567 A16 1.99242 0.00039 0.00054 0.00074 0.00132 1.99374 A17 2.20219 -0.00024 -0.00002 -0.00189 -0.00187 2.20032 A18 2.08804 -0.00014 -0.00029 0.00130 0.00104 2.08908 A19 1.90877 -0.00008 -0.00056 -0.00059 -0.00115 1.90762 A20 1.90298 0.00003 0.00082 -0.00055 0.00027 1.90325 A21 1.92021 -0.00009 0.00108 -0.00034 0.00074 1.92095 A22 1.87877 -0.00004 -0.00020 -0.00049 -0.00069 1.87808 A23 1.92671 0.00015 -0.00083 0.00134 0.00051 1.92722 A24 1.92575 0.00003 -0.00033 0.00061 0.00027 1.92603 A25 1.92057 0.00005 0.00044 -0.00035 0.00009 1.92066 A26 1.90780 -0.00008 0.00068 -0.00046 0.00021 1.90801 A27 1.90361 -0.00004 -0.00008 -0.00070 -0.00079 1.90283 A28 1.92574 0.00014 0.00037 0.00142 0.00179 1.92753 A29 1.92671 -0.00005 -0.00121 0.00047 -0.00075 1.92597 A30 1.87875 -0.00002 -0.00020 -0.00040 -0.00059 1.87816 A31 1.91863 -0.00022 -0.00040 -0.00316 -0.00357 1.91506 A32 1.91145 -0.00023 0.00097 0.00002 0.00100 1.91244 A33 1.97228 0.00059 0.00151 0.00106 0.00258 1.97486 A34 1.94106 0.00023 0.00055 0.00075 0.00131 1.94237 A35 1.90057 -0.00018 -0.00199 0.00143 -0.00056 1.90001 A36 1.81826 -0.00017 -0.00063 0.00014 -0.00049 1.81777 A37 1.91304 0.00001 0.00072 -0.00142 -0.00069 1.91235 A38 1.91734 -0.00030 0.00024 -0.00238 -0.00214 1.91520 A39 1.97455 -0.00003 -0.00094 0.00116 0.00022 1.97477 A40 1.94187 0.00003 0.00019 0.00097 0.00116 1.94303 A41 1.81776 -0.00006 -0.00059 0.00022 -0.00038 1.81737 A42 1.89777 0.00037 0.00034 0.00166 0.00201 1.89978 A43 2.32839 -0.00044 0.00005 -0.00237 -0.00223 2.32616 A44 1.93720 0.00023 0.00180 -0.00144 0.00042 1.93762 A45 2.01701 0.00023 -0.00158 0.00371 0.00221 2.01922 A46 1.93853 -0.00033 0.00077 -0.00149 -0.00065 1.93788 A47 2.33077 -0.00089 -0.00169 -0.00452 -0.00604 2.32473 A48 2.01377 0.00123 0.00037 0.00607 0.00660 2.02037 A49 1.91278 0.00034 -0.00141 0.00249 0.00100 1.91378 D1 -1.01486 0.00022 0.00882 0.00243 0.01126 -1.00360 D2 3.13289 0.00015 0.00747 0.00231 0.00979 -3.14050 D3 1.01648 0.00039 0.00704 0.00369 0.01073 1.02722 D4 2.11835 0.00004 0.00729 -0.00224 0.00504 2.12339 D5 -0.01709 -0.00003 0.00595 -0.00236 0.00358 -0.01351 D6 -2.13350 0.00021 0.00551 -0.00099 0.00452 -2.12898 D7 0.01394 -0.00039 -0.01206 -0.00353 -0.01559 -0.00165 D8 3.12001 0.00008 0.00810 0.00147 0.00954 3.12955 D9 -3.11862 -0.00019 -0.01042 0.00148 -0.00893 -3.12755 D10 -0.01255 0.00027 0.00974 0.00648 0.01620 0.00365 D11 3.07798 -0.00019 0.00011 0.00102 0.00114 3.07913 D12 -1.15513 -0.00027 0.00002 -0.00022 -0.00019 -1.15533 D13 0.95899 -0.00027 0.00081 -0.00003 0.00078 0.95977 D14 -1.05189 0.00007 0.00227 0.00164 0.00391 -1.04798 D15 0.99818 0.00000 0.00218 0.00040 0.00257 1.00075 D16 3.11230 0.00000 0.00296 0.00058 0.00355 3.11585 D17 1.06726 0.00022 0.00255 0.00107 0.00362 1.07088 D18 3.11732 0.00014 0.00246 -0.00017 0.00229 3.11961 D19 -1.05174 0.00014 0.00325 0.00002 0.00326 -1.04848 D20 -0.98051 0.00018 0.00506 0.00019 0.00524 -0.97527 D21 1.15826 0.00003 0.00592 -0.00108 0.00485 1.16311 D22 -3.00069 0.00027 0.00589 0.00013 0.00603 -2.99466 D23 1.03787 -0.00014 0.00385 0.00088 0.00472 1.04258 D24 -3.10655 -0.00030 0.00471 -0.00039 0.00432 -3.10222 D25 -0.98231 -0.00006 0.00468 0.00082 0.00550 -0.97680 D26 -3.12077 0.00010 0.00394 0.00065 0.00458 -3.11618 D27 -0.98200 -0.00005 0.00480 -0.00062 0.00419 -0.97781 D28 1.14225 0.00019 0.00477 0.00059 0.00537 1.14762 D29 0.99618 0.00029 0.00790 0.00235 0.01025 1.00643 D30 -2.11243 -0.00014 -0.01082 -0.00223 -0.01307 -2.12549 D31 3.13354 0.00018 0.00764 0.00182 0.00947 -3.14018 D32 0.02494 -0.00025 -0.01109 -0.00275 -0.01385 0.01109 D33 -1.03455 0.00015 0.00806 0.00202 0.01008 -1.02447 D34 2.14003 -0.00027 -0.01066 -0.00255 -0.01324 2.12679 D35 -0.96416 0.00019 0.00162 0.00132 0.00294 -0.96122 D36 -3.08156 0.00003 0.00045 0.00008 0.00053 -3.08103 D37 1.15178 0.00013 0.00034 0.00123 0.00158 1.15335 D38 -3.11967 0.00012 0.00150 0.00117 0.00267 -3.11700 D39 1.04611 -0.00003 0.00033 -0.00007 0.00026 1.04637 D40 -1.00373 0.00006 0.00023 0.00108 0.00130 -1.00243 D41 1.04636 -0.00008 -0.00002 0.00105 0.00103 1.04739 D42 -1.07105 -0.00023 -0.00119 -0.00018 -0.00138 -1.07243 D43 -3.12090 -0.00014 -0.00130 0.00096 -0.00033 -3.12123 D44 -1.16734 -0.00022 0.00317 0.00111 0.00428 -1.16306 D45 0.97022 -0.00023 0.00423 0.00001 0.00424 0.97446 D46 2.98863 -0.00024 0.00498 0.00083 0.00582 2.99445 D47 3.09553 0.00019 0.00594 0.00137 0.00730 3.10283 D48 -1.05010 0.00018 0.00700 0.00027 0.00726 -1.04284 D49 0.96831 0.00018 0.00775 0.00109 0.00884 0.97715 D50 0.97247 -0.00004 0.00419 0.00162 0.00580 0.97828 D51 3.11003 -0.00005 0.00525 0.00052 0.00577 3.11579 D52 -1.15474 -0.00006 0.00600 0.00134 0.00734 -1.14740 D53 0.00610 -0.00004 -0.00400 -0.00148 -0.00548 0.00063 D54 2.11275 -0.00002 -0.00263 -0.00138 -0.00400 2.10875 D55 -2.09595 0.00001 -0.00340 -0.00068 -0.00408 -2.10003 D56 -2.10214 0.00002 -0.00347 -0.00138 -0.00485 -2.10699 D57 0.00451 0.00005 -0.00210 -0.00128 -0.00338 0.00113 D58 2.07899 0.00007 -0.00287 -0.00058 -0.00345 2.07554 D59 2.10653 -0.00005 -0.00249 -0.00200 -0.00448 2.10204 D60 -2.07001 -0.00002 -0.00112 -0.00189 -0.00301 -2.07302 D61 0.00447 0.00001 -0.00189 -0.00119 -0.00309 0.00138 D62 0.00940 0.00002 -0.00825 -0.00095 -0.00919 0.00021 D63 -2.11472 0.00037 -0.00917 0.00236 -0.00680 -2.12151 D64 2.12697 -0.00005 -0.00932 -0.00018 -0.00950 2.11746 D65 2.13353 -0.00027 -0.00774 -0.00442 -0.01215 2.12138 D66 0.00942 0.00009 -0.00865 -0.00110 -0.00976 -0.00034 D67 -2.03209 -0.00033 -0.00881 -0.00365 -0.01246 -2.04455 D68 -2.10496 -0.00046 -0.01017 -0.00229 -0.01246 -2.11742 D69 2.05411 -0.00011 -0.01108 0.00102 -0.01006 2.04404 D70 0.01260 -0.00052 -0.01124 -0.00152 -0.01277 -0.00017 D71 1.08676 -0.00028 -0.01432 0.00064 -0.01367 1.07309 D72 -2.09416 0.00039 0.00630 -0.00249 0.00379 -2.09037 D73 -1.05058 -0.00027 -0.01339 0.00294 -0.01044 -1.06101 D74 2.05169 0.00040 0.00724 -0.00019 0.00702 2.05871 D75 -3.12312 -0.00035 -0.01276 0.00131 -0.01143 -3.13455 D76 -0.02086 0.00031 0.00787 -0.00182 0.00603 -0.01482 D77 2.07506 0.00055 0.01170 0.00351 0.01520 2.09026 D78 -1.04948 -0.00061 -0.02369 -0.00148 -0.02514 -1.07462 D79 -0.00104 0.00059 0.01169 0.00447 0.01615 0.01512 D80 -3.12558 -0.00057 -0.02370 -0.00052 -0.02419 3.13342 D81 -2.07293 0.00041 0.01163 0.00245 0.01406 -2.05887 D82 1.08571 -0.00075 -0.02377 -0.00255 -0.02628 1.05943 D83 0.02110 0.00005 -0.00075 0.00478 0.00405 0.02514 D84 3.13102 0.00057 0.01585 0.00214 0.01805 -3.13412 D85 -0.01224 -0.00042 -0.00715 -0.00586 -0.01302 -0.02526 D86 3.11567 0.00049 0.02133 -0.00195 0.01951 3.13518 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.024275 0.001800 NO RMS Displacement 0.005909 0.001200 NO Predicted change in Energy=-1.221218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311601 0.384214 0.009834 2 6 0 1.191646 0.448381 -0.000147 3 6 0 0.034014 2.752283 -0.006583 4 6 0 -0.914694 1.584510 0.005301 5 6 0 1.611813 1.245442 -1.243363 6 1 0 2.725836 1.367894 -1.245792 7 1 0 1.332862 0.666703 -2.159801 8 6 0 0.926535 2.608288 -1.247477 9 1 0 1.688919 3.429677 -1.253203 10 1 0 0.296723 2.724468 -2.165334 11 1 0 -0.495193 3.737137 -0.008675 12 1 0 1.665836 -0.564057 0.002768 13 6 0 0.912016 2.620615 1.247554 14 1 0 0.284517 2.763421 2.165390 15 6 0 1.607263 1.236396 1.251359 16 1 0 1.345829 0.651396 2.171093 17 1 0 -1.993229 1.762891 0.000255 18 1 0 -0.812172 -0.587626 0.005906 19 6 0 2.055006 3.608108 1.278795 20 6 0 3.081865 1.564406 1.284178 21 8 0 2.107121 4.827048 1.295465 22 8 0 3.287864 2.947618 1.318646 23 8 0 4.089801 0.877564 1.306974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504650 0.000000 3 C 2.393214 2.578395 0.000000 4 C 1.343298 2.393217 1.504620 0.000000 5 C 2.451885 1.535393 2.507916 2.838549 0.000000 6 H 3.430780 2.179650 3.270792 3.855595 1.120736 7 H 2.737038 2.175250 3.266956 3.252928 1.119201 8 C 2.839070 2.508249 1.535301 2.451061 1.525440 9 H 3.856448 3.271934 2.179825 3.430346 2.185617 10 H 3.252414 3.266419 2.174856 2.734719 2.183348 11 H 3.357997 3.696135 1.118035 2.193167 3.488907 12 H 2.193063 1.117987 3.696085 3.357898 2.197737 13 C 2.833845 2.520625 1.536582 2.439995 2.930100 14 H 3.265334 3.297248 2.186399 2.737503 3.960501 15 C 2.439188 1.536220 2.521001 2.834451 2.494743 16 H 2.736696 2.186154 3.298008 3.266699 3.475939 17 H 2.174560 3.445485 2.255805 1.093199 3.848462 18 H 1.093188 2.255801 3.445458 2.174554 3.285805 19 C 4.195782 3.516384 2.543431 3.812592 3.484235 20 C 3.812141 2.543212 3.516605 4.196238 2.941302 21 O 5.219372 4.657191 3.209011 4.616269 4.418017 22 O 4.608707 3.518456 3.518797 4.609169 3.502919 23 O 4.615010 3.208125 4.657190 5.219109 3.574910 6 7 8 9 10 6 H 0.000000 7 H 1.807611 0.000000 8 C 2.185420 2.183389 0.000000 9 H 2.307856 2.929628 1.120688 0.000000 10 H 2.930263 2.303912 1.119206 1.807627 0.000000 11 H 4.185547 4.170935 2.197782 2.532534 2.510738 12 H 2.532773 2.510448 3.489047 4.186634 4.170076 13 C 3.328067 3.950311 2.495104 2.740793 3.469464 14 H 4.420826 4.919607 3.476193 3.755398 4.330916 15 C 2.739391 3.469274 2.930812 3.330162 3.950401 16 H 3.754051 4.330941 3.961295 4.422936 4.919639 17 H 4.896757 4.114651 3.285811 4.231731 3.295191 18 H 4.231822 3.296180 3.848108 4.896891 4.112651 19 C 3.441237 4.582281 2.941962 2.564541 3.966662 20 C 2.562445 3.965586 3.484883 3.443521 4.582782 21 O 4.336651 5.463224 3.575365 2.936537 4.435709 22 O 3.063943 4.596107 3.503714 3.066499 4.597265 23 O 2.935548 4.434378 4.418923 4.339588 5.464012 11 12 13 14 15 11 H 0.000000 12 H 4.813569 0.000000 13 C 2.192024 3.501410 0.000000 14 H 2.506517 4.202034 1.120968 0.000000 15 C 3.501673 2.191813 1.549014 2.217412 0.000000 16 H 4.202684 2.506265 2.217869 2.363698 1.120929 17 H 2.478274 4.336294 3.275956 3.298029 3.847856 18 H 4.336389 2.478122 3.848028 4.134684 3.275954 19 C 2.859676 4.380258 1.510810 2.152715 2.413762 20 C 4.380362 2.859634 2.413537 3.168490 1.510999 21 O 3.108170 5.561458 2.509765 2.887423 3.625546 22 O 4.086153 4.085875 2.399300 3.125860 2.399423 23 O 5.561499 3.107223 3.624925 4.332843 2.508954 16 17 18 19 20 16 H 0.000000 17 H 4.134884 0.000000 18 H 3.298512 2.630562 0.000000 19 C 3.168797 4.629006 5.238811 0.000000 20 C 2.152679 5.238743 4.629119 2.287178 0.000000 21 O 4.333862 5.280104 6.285215 1.220167 3.405156 22 O 3.125828 5.570608 5.570596 1.399205 1.398892 23 O 2.885695 6.284471 5.279101 3.405445 1.219922 21 22 23 21 O 0.000000 22 O 2.219673 0.000000 23 O 4.419229 2.219992 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 -2.343387 0.672066 -0.660104 2 6 0 -1.122906 1.289217 -0.032790 3 6 0 -1.123339 -1.289178 -0.033624 4 6 0 -2.344130 -0.671232 -0.659478 5 6 0 -1.026302 0.762069 1.406034 6 1 0 -0.089496 1.152504 1.881432 7 1 0 -1.893424 1.151622 1.996762 8 6 0 -1.027091 -0.763371 1.405616 9 1 0 -0.091377 -1.155351 1.881782 10 1 0 -1.895455 -1.152288 1.994945 11 1 0 -1.150630 -2.406781 -0.048408 12 1 0 -1.150220 2.406787 -0.046410 13 6 0 0.087969 -0.774143 -0.826439 14 1 0 0.057421 -1.180843 -1.870581 15 6 0 0.087981 0.774871 -0.825995 16 1 0 0.057802 1.182854 -1.869605 17 1 0 -3.135083 -1.314609 -1.053868 18 1 0 -3.135051 1.315952 -1.052199 19 6 0 1.410678 -1.143683 -0.196815 20 6 0 1.410890 1.143495 -0.195797 21 8 0 1.949635 -2.209588 0.052547 22 8 0 2.146627 -0.000117 0.132443 23 8 0 1.949154 2.209641 0.052825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958478 0.9032050 0.6742784 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3542328717 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159904763709 A.U. after 12 cycles Convg = 0.2997D-08 -V/T = 0.9966 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 0.000708205 -0.000855093 -0.000303573 2 6 -0.000081727 0.000070371 0.000005103 3 6 0.000111775 -0.000053519 0.000064867 4 6 -0.000279789 0.001077867 0.000334413 5 6 -0.000129157 -0.000073770 0.000099180 6 1 -0.000048442 0.000005007 -0.000028042 7 1 -0.000001839 0.000046614 0.000022885 8 6 -0.000131254 -0.000083083 0.000096049 9 1 -0.000006481 -0.000050025 -0.000009087 10 1 0.000055807 -0.000015638 -0.000009802 11 1 -0.000065548 0.000017119 0.000013820 12 1 -0.000003095 -0.000097396 0.000007931 13 6 -0.000383569 0.000123710 -0.000289625 14 1 -0.000053352 -0.000029414 -0.000027120 15 6 0.000093184 -0.000107869 -0.000241552 16 1 -0.000092311 0.000007172 -0.000002043 17 1 0.000036994 0.000104504 -0.000066928 18 1 0.000100516 -0.000038630 0.000083042 19 6 0.000714073 0.000094179 0.000259578 20 6 -0.000076545 0.000498261 0.000409341 21 8 -0.000014724 -0.000813358 -0.000077569 22 8 -0.000368603 -0.000100276 -0.000218446 23 8 -0.000084120 0.000273267 -0.000122422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077867 RMS 0.000272904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000984051 RMS 0.000150442 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.15D-04 DEPred=-1.22D-04 R= 9.44D-01 SS= 1.41D+00 RLast= 8.98D-02 DXNew= 1.4270D+00 2.6930D-01 Trust test= 9.44D-01 RLast= 8.98D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00430 0.00444 0.00494 0.00632 0.00697 Eigenvalues --- 0.00762 0.01054 0.01962 0.02075 0.02860 Eigenvalues --- 0.03370 0.03751 0.04358 0.04507 0.04541 Eigenvalues --- 0.05017 0.05082 0.05127 0.05288 0.05566 Eigenvalues --- 0.05750 0.06410 0.07719 0.07925 0.07967 Eigenvalues --- 0.08133 0.08411 0.08790 0.09248 0.10654 Eigenvalues --- 0.12141 0.14377 0.15769 0.16004 0.18060 Eigenvalues --- 0.19131 0.21897 0.24709 0.25142 0.25400 Eigenvalues --- 0.27111 0.27260 0.27567 0.28741 0.29712 Eigenvalues --- 0.30265 0.31128 0.31354 0.31461 0.31546 Eigenvalues --- 0.31572 0.31582 0.31582 0.31589 0.31614 Eigenvalues --- 0.32679 0.36486 0.37230 0.37709 0.46025 Eigenvalues --- 0.54710 0.84312 0.98519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.17874686D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79343 0.09900 0.10757 Iteration 1 RMS(Cart)= 0.00112001 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84338 -0.00036 -0.00011 -0.00081 -0.00092 2.84245 R2 2.53847 0.00098 0.00119 0.00092 0.00211 2.54058 R3 2.06583 -0.00001 0.00036 -0.00058 -0.00022 2.06560 R4 2.90147 -0.00014 0.00035 -0.00122 -0.00087 2.90060 R5 2.11269 0.00009 -0.00022 0.00058 0.00036 2.11305 R6 2.90304 -0.00006 0.00039 -0.00080 -0.00041 2.90262 R7 2.84332 -0.00036 -0.00014 -0.00080 -0.00094 2.84238 R8 2.90130 -0.00009 0.00042 -0.00092 -0.00050 2.90080 R9 2.11278 0.00005 -0.00023 0.00047 0.00024 2.11302 R10 2.90372 -0.00027 0.00033 -0.00161 -0.00128 2.90244 R11 2.06585 -0.00002 0.00036 -0.00060 -0.00024 2.06561 R12 2.11788 -0.00005 0.00001 -0.00017 -0.00016 2.11773 R13 2.11498 -0.00004 0.00003 -0.00017 -0.00014 2.11485 R14 2.88266 0.00000 -0.00036 0.00042 0.00006 2.88273 R15 2.11779 -0.00004 0.00001 -0.00013 -0.00012 2.11768 R16 2.11499 -0.00002 0.00002 -0.00012 -0.00010 2.11490 R17 2.11832 0.00000 -0.00023 0.00038 0.00015 2.11847 R18 2.92721 0.00001 -0.00075 0.00131 0.00057 2.92778 R19 2.85502 0.00000 -0.00050 0.00093 0.00044 2.85546 R20 2.11825 0.00002 -0.00021 0.00040 0.00019 2.11844 R21 2.85537 0.00002 -0.00022 0.00060 0.00038 2.85576 R22 2.30578 -0.00081 -0.00011 -0.00071 -0.00081 2.30497 R23 2.64411 -0.00068 -0.00003 -0.00154 -0.00157 2.64255 R24 2.64352 -0.00057 -0.00042 -0.00088 -0.00130 2.64222 R25 2.30532 -0.00023 -0.00011 0.00003 -0.00009 2.30523 A1 1.99371 -0.00007 -0.00013 0.00021 0.00008 1.99379 A2 2.08905 -0.00007 -0.00026 -0.00015 -0.00042 2.08863 A3 2.20033 0.00015 0.00039 0.00003 0.00041 2.20074 A4 1.87644 -0.00001 -0.00008 -0.00089 -0.00097 1.87547 A5 1.96613 -0.00003 -0.00006 0.00010 0.00004 1.96617 A6 1.86164 -0.00006 0.00011 -0.00047 -0.00036 1.86128 A7 1.93495 0.00003 0.00008 0.00037 0.00044 1.93539 A8 1.89580 0.00000 -0.00028 0.00090 0.00063 1.89643 A9 1.92586 0.00006 0.00021 -0.00002 0.00018 1.92605 A10 1.87563 0.00000 0.00000 -0.00002 -0.00002 1.87561 A11 1.96626 -0.00003 -0.00009 0.00007 -0.00001 1.96624 A12 1.86224 -0.00006 0.00005 -0.00142 -0.00137 1.86087 A13 1.93507 0.00004 0.00012 0.00029 0.00041 1.93548 A14 1.89596 0.00001 -0.00009 0.00072 0.00063 1.89660 A15 1.92567 0.00003 -0.00001 0.00032 0.00031 1.92598 A16 1.99374 -0.00008 -0.00015 0.00016 0.00003 1.99376 A17 2.20032 0.00015 0.00038 0.00000 0.00039 2.20071 A18 2.08908 -0.00007 -0.00028 -0.00019 -0.00046 2.08863 A19 1.90762 0.00000 0.00011 0.00000 0.00011 1.90773 A20 1.90325 -0.00001 0.00013 -0.00017 -0.00004 1.90321 A21 1.92095 0.00007 0.00010 0.00004 0.00014 1.92109 A22 1.87808 0.00001 0.00010 -0.00023 -0.00013 1.87795 A23 1.92722 -0.00008 -0.00030 0.00040 0.00011 1.92732 A24 1.92603 0.00001 -0.00013 -0.00006 -0.00019 1.92584 A25 1.92066 0.00007 0.00008 0.00052 0.00061 1.92126 A26 1.90801 -0.00001 0.00011 -0.00025 -0.00014 1.90787 A27 1.90283 0.00001 0.00014 0.00003 0.00018 1.90301 A28 1.92753 -0.00008 -0.00028 0.00007 -0.00021 1.92732 A29 1.92597 0.00000 -0.00013 -0.00010 -0.00023 1.92574 A30 1.87816 0.00001 0.00008 -0.00030 -0.00022 1.87794 A31 1.91506 -0.00010 0.00064 -0.00159 -0.00094 1.91412 A32 1.91244 0.00011 0.00002 0.00027 0.00028 1.91273 A33 1.97486 0.00010 -0.00018 0.00094 0.00075 1.97561 A34 1.94237 0.00006 -0.00014 0.00025 0.00011 1.94247 A35 1.90001 0.00006 -0.00034 0.00086 0.00051 1.90052 A36 1.81777 -0.00024 -0.00004 -0.00063 -0.00067 1.81710 A37 1.91235 0.00004 0.00031 -0.00001 0.00031 1.91266 A38 1.91520 -0.00007 0.00050 -0.00127 -0.00078 1.91442 A39 1.97477 0.00013 -0.00026 0.00090 0.00064 1.97541 A40 1.94303 0.00004 -0.00020 -0.00024 -0.00044 1.94259 A41 1.81737 -0.00018 -0.00006 -0.00039 -0.00045 1.81693 A42 1.89978 0.00004 -0.00034 0.00107 0.00074 1.90052 A43 2.32616 -0.00012 0.00047 -0.00101 -0.00054 2.32562 A44 1.93762 0.00028 0.00033 0.00041 0.00074 1.93836 A45 2.01922 -0.00016 -0.00082 0.00074 -0.00008 2.01915 A46 1.93788 0.00020 0.00031 0.00022 0.00054 1.93842 A47 2.32473 0.00010 0.00086 -0.00103 -0.00013 2.32460 A48 2.02037 -0.00030 -0.00128 0.00094 -0.00030 2.02007 A49 1.91378 -0.00007 -0.00053 0.00056 0.00001 1.91379 D1 -1.00360 -0.00002 -0.00029 -0.00192 -0.00221 -1.00580 D2 -3.14050 -0.00003 -0.00030 -0.00183 -0.00212 3.14056 D3 1.02722 -0.00006 -0.00059 -0.00154 -0.00214 1.02508 D4 2.12339 0.00004 0.00064 0.00374 0.00438 2.12777 D5 -0.01351 0.00002 0.00063 0.00383 0.00446 -0.00905 D6 -2.12898 0.00000 0.00034 0.00411 0.00445 -2.12453 D7 -0.00165 0.00005 0.00044 0.00257 0.00300 0.00135 D8 3.12955 -0.00002 -0.00010 -0.00042 -0.00052 3.12903 D9 -3.12755 0.00000 -0.00056 -0.00351 -0.00407 -3.13162 D10 0.00365 -0.00008 -0.00110 -0.00650 -0.00760 -0.00394 D11 3.07913 0.00000 -0.00021 0.00090 0.00069 3.07982 D12 -1.15533 0.00001 0.00004 0.00053 0.00058 -1.15475 D13 0.95977 0.00006 0.00002 0.00038 0.00041 0.96018 D14 -1.04798 -0.00002 -0.00028 0.00067 0.00038 -1.04760 D15 1.00075 -0.00001 -0.00003 0.00029 0.00027 1.00102 D16 3.11585 0.00004 -0.00005 0.00014 0.00009 3.11594 D17 1.07088 0.00008 -0.00016 0.00146 0.00130 1.07218 D18 3.11961 0.00008 0.00010 0.00109 0.00118 3.12079 D19 -1.04848 0.00014 0.00008 0.00093 0.00101 -1.04747 D20 -0.97527 -0.00007 0.00008 0.00006 0.00014 -0.97513 D21 1.16311 -0.00004 0.00037 -0.00107 -0.00071 1.16240 D22 -2.99466 0.00005 0.00011 0.00000 0.00012 -2.99454 D23 1.04258 -0.00011 -0.00009 -0.00077 -0.00086 1.04172 D24 -3.10222 -0.00008 0.00020 -0.00191 -0.00171 -3.10394 D25 -0.97680 0.00001 -0.00006 -0.00083 -0.00089 -0.97769 D26 -3.11618 -0.00004 -0.00004 0.00025 0.00021 -3.11597 D27 -0.97781 -0.00001 0.00024 -0.00089 -0.00064 -0.97845 D28 1.14762 0.00009 -0.00001 0.00019 0.00018 1.14780 D29 1.00643 -0.00008 -0.00029 -0.00221 -0.00250 1.00392 D30 -2.12549 -0.00001 0.00020 0.00057 0.00077 -2.12473 D31 -3.14018 -0.00004 -0.00019 -0.00182 -0.00201 3.14100 D32 0.01109 0.00002 0.00030 0.00096 0.00126 0.01235 D33 -1.02447 -0.00006 -0.00022 -0.00232 -0.00254 -1.02702 D34 2.12679 0.00001 0.00027 0.00046 0.00073 2.12752 D35 -0.96122 -0.00005 -0.00023 0.00059 0.00035 -0.96086 D36 -3.08103 0.00001 -0.00001 0.00032 0.00032 -3.08071 D37 1.15335 0.00000 -0.00025 0.00081 0.00056 1.15391 D38 -3.11700 -0.00004 -0.00020 0.00033 0.00012 -3.11687 D39 1.04637 0.00002 0.00002 0.00007 0.00009 1.04646 D40 -1.00243 0.00001 -0.00022 0.00055 0.00033 -1.00210 D41 1.04739 -0.00012 -0.00022 -0.00072 -0.00094 1.04645 D42 -1.07243 -0.00006 0.00001 -0.00098 -0.00097 -1.07340 D43 -3.12123 -0.00007 -0.00023 -0.00050 -0.00073 -3.12196 D44 -1.16306 0.00003 -0.00015 0.00120 0.00105 -1.16201 D45 0.97446 0.00011 0.00010 0.00065 0.00075 0.97521 D46 2.99445 -0.00005 -0.00005 0.00060 0.00055 2.99500 D47 3.10283 0.00006 -0.00014 0.00160 0.00147 3.10430 D48 -1.04284 0.00014 0.00012 0.00105 0.00117 -1.04167 D49 0.97715 -0.00002 -0.00004 0.00101 0.00097 0.97812 D50 0.97828 -0.00002 -0.00023 0.00058 0.00035 0.97863 D51 3.11579 0.00006 0.00002 0.00003 0.00005 3.11585 D52 -1.14740 -0.00010 -0.00013 -0.00001 -0.00014 -1.14755 D53 0.00063 0.00001 0.00021 -0.00013 0.00008 0.00071 D54 2.10875 -0.00001 0.00022 -0.00005 0.00017 2.10892 D55 -2.10003 -0.00006 0.00006 -0.00044 -0.00038 -2.10041 D56 -2.10699 0.00002 0.00020 -0.00041 -0.00021 -2.10720 D57 0.00113 0.00000 0.00021 -0.00034 -0.00013 0.00100 D58 2.07554 -0.00004 0.00005 -0.00073 -0.00068 2.07486 D59 2.10204 0.00005 0.00035 -0.00035 0.00000 2.10204 D60 -2.07302 0.00003 0.00036 -0.00028 0.00009 -2.07294 D61 0.00138 -0.00001 0.00020 -0.00067 -0.00047 0.00092 D62 0.00021 -0.00001 -0.00001 0.00000 0.00000 0.00021 D63 -2.12151 0.00002 -0.00071 0.00177 0.00106 -2.12046 D64 2.11746 0.00005 -0.00019 0.00084 0.00066 2.11812 D65 2.12138 -0.00003 0.00072 -0.00165 -0.00093 2.12046 D66 -0.00034 0.00001 0.00002 0.00012 0.00013 -0.00021 D67 -2.04455 0.00004 0.00054 -0.00081 -0.00027 -2.04482 D68 -2.11742 -0.00005 0.00023 -0.00088 -0.00065 -2.11807 D69 2.04404 -0.00002 -0.00048 0.00089 0.00041 2.04445 D70 -0.00017 0.00001 0.00004 -0.00004 0.00001 -0.00016 D71 1.07309 -0.00006 -0.00048 -0.00527 -0.00575 1.06734 D72 -2.09037 0.00000 0.00067 0.00320 0.00387 -2.08651 D73 -1.06101 -0.00005 -0.00094 -0.00449 -0.00542 -1.06644 D74 2.05871 0.00002 0.00022 0.00397 0.00419 2.06290 D75 -3.13455 -0.00003 -0.00058 -0.00485 -0.00543 -3.13998 D76 -0.01482 0.00004 0.00057 0.00361 0.00418 -0.01064 D77 2.09026 -0.00006 -0.00044 -0.00333 -0.00377 2.08649 D78 -1.07462 0.00005 -0.00028 0.00406 0.00378 -1.07084 D79 0.01512 -0.00006 -0.00064 -0.00356 -0.00419 0.01092 D80 3.13342 0.00006 -0.00048 0.00384 0.00336 3.13677 D81 -2.05887 -0.00003 -0.00022 -0.00358 -0.00380 -2.06267 D82 1.05943 0.00009 -0.00006 0.00381 0.00375 1.06318 D83 0.02514 -0.00008 -0.00101 -0.00603 -0.00705 0.01810 D84 -3.13412 -0.00002 -0.00007 0.00078 0.00072 -3.13340 D85 -0.02526 0.00008 0.00104 0.00601 0.00705 -0.01821 D86 3.13518 -0.00001 0.00089 0.00005 0.00094 3.13612 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.004658 0.001800 NO RMS Displacement 0.001121 0.001200 YES Predicted change in Energy=-7.451364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310324 0.384247 0.008516 2 6 0 1.192446 0.448293 -0.000608 3 6 0 0.034433 2.752963 -0.006412 4 6 0 -0.913913 1.585550 0.006458 5 6 0 1.611814 1.245378 -1.243510 6 1 0 2.725761 1.367755 -1.246697 7 1 0 1.332344 0.666849 -2.159835 8 6 0 0.926454 2.608220 -1.247252 9 1 0 1.688925 3.429439 -1.253413 10 1 0 0.296670 2.724347 -2.165073 11 1 0 -0.494883 3.737905 -0.008467 12 1 0 1.666689 -0.564331 0.002391 13 6 0 0.911331 2.620451 1.247580 14 1 0 0.282367 2.762520 2.164624 15 6 0 1.606825 1.236020 1.251222 16 1 0 1.343646 0.650463 2.170224 17 1 0 -1.992248 1.764350 0.000858 18 1 0 -0.810470 -0.587686 0.008371 19 6 0 2.055037 3.607400 1.281012 20 6 0 3.081408 1.564835 1.286155 21 8 0 2.107263 4.825951 1.293836 22 8 0 3.287380 2.947452 1.316434 23 8 0 4.089622 0.878410 1.306730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504162 0.000000 3 C 2.393720 2.579251 0.000000 4 C 1.344415 2.393774 1.504121 0.000000 5 C 2.450250 1.534933 2.508257 2.838562 0.000000 6 H 3.429381 2.179266 3.271140 3.855523 1.120654 7 H 2.734953 2.174764 3.267060 3.253077 1.119130 8 C 2.837715 2.508019 1.535036 2.450427 1.525474 9 H 3.855211 3.271581 2.179443 3.429573 2.185445 10 H 3.250999 3.266151 2.174720 2.734578 2.183170 11 H 3.358776 3.697120 1.118164 2.192816 3.489441 12 H 2.192810 1.118178 3.697131 3.358796 2.197800 13 C 2.833430 2.520966 1.535906 2.437811 2.930364 14 H 3.264393 3.297290 2.185168 2.733866 3.960369 15 C 2.438298 1.536002 2.520947 2.832972 2.494754 16 H 2.734861 2.185462 3.297315 3.263869 3.475545 17 H 2.175687 3.445909 2.254960 1.093073 3.847992 18 H 1.093069 2.254996 3.445870 2.175697 3.285542 19 C 4.195580 3.516613 2.543690 3.811434 3.485513 20 C 3.811822 2.543738 3.516594 4.195312 2.942952 21 O 5.217806 4.655788 3.206952 4.613572 4.416344 22 O 4.606966 3.516980 3.517017 4.606699 3.501127 23 O 4.614009 3.207454 4.656484 5.217865 3.574622 6 7 8 9 10 6 H 0.000000 7 H 1.807402 0.000000 8 C 2.185465 2.183226 0.000000 9 H 2.307730 2.929276 1.120625 0.000000 10 H 2.929887 2.303463 1.119155 1.807389 0.000000 11 H 4.186093 4.171155 2.197948 2.532599 2.510937 12 H 2.532747 2.510541 3.489217 4.186614 4.170162 13 C 3.329087 3.950227 2.494908 2.741182 3.469122 14 H 4.421838 4.918865 3.475565 3.755817 4.329889 15 C 2.740250 3.469093 2.930564 3.330319 3.950024 16 H 3.755009 4.330105 3.960555 4.423032 4.918531 17 H 4.896253 4.114124 3.284618 4.230455 3.294237 18 H 4.231297 3.296457 3.848026 4.896567 4.113293 19 C 3.443137 4.583509 2.943497 2.566908 3.968266 20 C 2.565280 3.967424 3.485775 3.444584 4.583689 21 O 4.335431 5.461362 3.573481 2.934915 4.433851 22 O 3.062760 4.594319 3.501648 3.064553 4.595108 23 O 2.935909 4.434458 4.418223 4.338828 5.463275 11 12 13 14 15 11 H 0.000000 12 H 4.814743 0.000000 13 C 2.191757 3.501984 0.000000 14 H 2.505558 4.202325 1.121048 0.000000 15 C 3.501917 2.191900 1.549314 2.217813 0.000000 16 H 4.202283 2.505908 2.217886 2.363711 1.121028 17 H 2.477319 4.337116 3.273835 3.294252 3.846540 18 H 4.337121 2.477276 3.846086 4.131295 3.273209 19 C 2.860399 4.380527 1.511042 2.153358 2.413550 20 C 4.380426 2.860564 2.413513 3.168720 1.511202 21 O 3.106606 5.560312 2.509307 2.888990 3.624894 22 O 4.084813 4.084846 2.399433 3.127896 2.399482 23 O 5.560948 3.106993 3.624877 4.333710 2.509033 16 17 18 19 20 16 H 0.000000 17 H 4.132201 0.000000 18 H 3.293453 2.632248 0.000000 19 C 3.168635 4.627758 5.237317 0.000000 20 C 2.153478 5.237726 4.627396 2.285942 0.000000 21 O 4.334267 5.277422 6.282758 1.219737 3.403512 22 O 3.127813 5.568208 5.567819 1.398376 1.398203 23 O 2.887553 6.283258 5.276938 3.404054 1.219877 21 22 23 21 O 0.000000 22 O 2.218546 0.000000 23 O 4.417351 2.219149 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 -2.342823 0.672985 -0.658538 2 6 0 -1.122281 1.289832 -0.032216 3 6 0 -1.122872 -1.289418 -0.033566 4 6 0 -2.342679 -0.671429 -0.660097 5 6 0 -1.026257 0.762316 1.406020 6 1 0 -0.089815 1.152628 1.882044 7 1 0 -1.893591 1.151610 1.996472 8 6 0 -1.027209 -0.763157 1.405265 9 1 0 -0.091758 -1.155101 1.881829 10 1 0 -1.895624 -1.151852 1.994570 11 1 0 -1.150392 -2.407145 -0.048387 12 1 0 -1.149394 2.407597 -0.045949 13 6 0 0.087242 -0.774349 -0.826873 14 1 0 0.054803 -1.181065 -1.871037 15 6 0 0.087561 0.774964 -0.826254 16 1 0 0.055509 1.182646 -1.870032 17 1 0 -3.133664 -1.314964 -1.053815 18 1 0 -3.132373 1.317284 -1.053872 19 6 0 1.411223 -1.143294 -0.199017 20 6 0 1.411791 1.142648 -0.197798 21 8 0 1.948198 -2.208900 0.053768 22 8 0 2.145185 -0.000577 0.134076 23 8 0 1.949631 2.208450 0.052983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961312 0.9036234 0.6746277 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4048640137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159905810387 A.U. after 11 cycles Convg = 0.4770D-08 -V/T = 0.9966 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 -0.000349715 0.000365041 0.000368386 2 6 0.000038703 -0.000013390 -0.000054608 3 6 0.000069730 0.000043665 -0.000048969 4 6 0.000051028 -0.000533908 -0.000173948 5 6 0.000052252 0.000086237 -0.000079343 6 1 0.000014270 0.000042531 -0.000021953 7 1 -0.000012593 0.000012621 -0.000043489 8 6 0.000036275 0.000006851 -0.000075691 9 1 0.000043229 -0.000005580 0.000001365 10 1 0.000009311 -0.000012492 -0.000036975 11 1 -0.000003744 -0.000013176 -0.000017661 12 1 -0.000015416 0.000010929 0.000003900 13 6 0.000089791 0.000073937 0.000453055 14 1 0.000037934 -0.000051014 0.000001440 15 6 0.000139938 0.000071208 0.000263543 16 1 -0.000016000 0.000057357 -0.000017799 17 1 -0.000037639 -0.000001999 0.000026252 18 1 -0.000024322 -0.000029419 -0.000135894 19 6 -0.000122662 -0.000295995 -0.000766845 20 6 -0.000249613 -0.000226982 -0.000406763 21 8 -0.000042018 0.000317777 0.000258838 22 8 0.000231087 0.000040259 0.000382545 23 8 0.000060172 0.000055541 0.000120613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766845 RMS 0.000188850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000403318 RMS 0.000069700 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.05D-06 DEPred=-7.45D-06 R= 1.40D-01 Trust test= 1.40D-01 RLast= 2.36D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00430 0.00454 0.00495 0.00660 0.00699 Eigenvalues --- 0.01007 0.01373 0.02050 0.02147 0.02786 Eigenvalues --- 0.03368 0.03753 0.04357 0.04378 0.04533 Eigenvalues --- 0.05015 0.05084 0.05147 0.05287 0.05538 Eigenvalues --- 0.05751 0.06541 0.07720 0.07930 0.08015 Eigenvalues --- 0.08141 0.08419 0.08797 0.09206 0.10655 Eigenvalues --- 0.12145 0.14557 0.15753 0.16003 0.18199 Eigenvalues --- 0.19131 0.21402 0.24206 0.25192 0.25558 Eigenvalues --- 0.27132 0.27383 0.27551 0.29268 0.30209 Eigenvalues --- 0.30333 0.31103 0.31410 0.31476 0.31568 Eigenvalues --- 0.31581 0.31582 0.31587 0.31602 0.31826 Eigenvalues --- 0.32588 0.36571 0.37230 0.38466 0.46419 Eigenvalues --- 0.56108 0.84664 0.98607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.98282517D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49488 0.44136 0.03065 0.03311 Iteration 1 RMS(Cart)= 0.00120491 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84245 0.00020 0.00043 -0.00041 0.00002 2.84248 R2 2.54058 -0.00040 -0.00070 0.00087 0.00017 2.54074 R3 2.06560 0.00004 0.00022 -0.00026 -0.00003 2.06557 R4 2.90060 0.00017 0.00055 -0.00047 0.00008 2.90068 R5 2.11305 -0.00002 -0.00025 0.00033 0.00008 2.11313 R6 2.90262 0.00011 0.00033 -0.00031 0.00002 2.90264 R7 2.84238 0.00024 0.00043 -0.00032 0.00011 2.84249 R8 2.90080 0.00010 0.00038 -0.00046 -0.00008 2.90072 R9 2.11302 -0.00001 -0.00019 0.00026 0.00006 2.11309 R10 2.90244 0.00017 0.00075 -0.00078 -0.00003 2.90241 R11 2.06561 0.00004 0.00023 -0.00027 -0.00004 2.06557 R12 2.11773 0.00002 0.00008 -0.00010 -0.00001 2.11771 R13 2.11485 0.00003 0.00008 -0.00008 0.00000 2.11485 R14 2.88273 -0.00011 -0.00014 -0.00002 -0.00016 2.88257 R15 2.11768 0.00003 0.00006 -0.00006 0.00001 2.11768 R16 2.11490 0.00002 0.00006 -0.00006 0.00000 2.11490 R17 2.11847 -0.00003 -0.00015 0.00014 0.00000 2.11847 R18 2.92778 -0.00009 -0.00052 0.00064 0.00012 2.92790 R19 2.85546 -0.00006 -0.00038 0.00040 0.00003 2.85548 R20 2.11844 -0.00004 -0.00016 0.00016 0.00000 2.11844 R21 2.85576 -0.00011 -0.00026 0.00006 -0.00021 2.85555 R22 2.30497 0.00032 0.00038 -0.00043 -0.00005 2.30492 R23 2.64255 0.00016 0.00078 -0.00106 -0.00028 2.64227 R24 2.64222 0.00013 0.00053 -0.00070 -0.00018 2.64204 R25 2.30523 0.00002 0.00001 -0.00002 -0.00001 2.30522 A1 1.99379 0.00002 -0.00008 0.00001 -0.00007 1.99372 A2 2.08863 0.00000 0.00013 -0.00031 -0.00018 2.08845 A3 2.20074 -0.00002 -0.00009 0.00029 0.00021 2.20095 A4 1.87547 0.00002 0.00046 -0.00035 0.00011 1.87558 A5 1.96617 -0.00001 -0.00004 -0.00017 -0.00020 1.96597 A6 1.86128 0.00001 0.00022 -0.00054 -0.00033 1.86096 A7 1.93539 -0.00001 -0.00020 0.00027 0.00007 1.93547 A8 1.89643 0.00001 -0.00040 0.00072 0.00032 1.89675 A9 1.92605 -0.00002 -0.00003 0.00007 0.00004 1.92609 A10 1.87561 0.00002 0.00001 -0.00003 -0.00002 1.87559 A11 1.96624 -0.00001 -0.00002 -0.00019 -0.00021 1.96604 A12 1.86087 0.00001 0.00071 -0.00069 0.00002 1.86089 A13 1.93548 -0.00003 -0.00017 0.00017 0.00000 1.93548 A14 1.89660 0.00002 -0.00035 0.00046 0.00012 1.89671 A15 1.92598 0.00000 -0.00016 0.00026 0.00010 1.92609 A16 1.99376 0.00001 -0.00006 0.00000 -0.00006 1.99371 A17 2.20071 -0.00001 -0.00008 0.00030 0.00022 2.20094 A18 2.08863 0.00000 0.00014 -0.00032 -0.00017 2.08846 A19 1.90773 0.00003 -0.00002 0.00018 0.00016 1.90789 A20 1.90321 0.00003 0.00006 0.00007 0.00013 1.90335 A21 1.92109 -0.00003 -0.00004 0.00010 0.00006 1.92115 A22 1.87795 0.00000 0.00009 -0.00012 -0.00002 1.87793 A23 1.92732 0.00000 -0.00014 -0.00003 -0.00017 1.92715 A24 1.92584 -0.00003 0.00005 -0.00021 -0.00016 1.92568 A25 1.92126 -0.00003 -0.00028 0.00024 -0.00004 1.92122 A26 1.90787 0.00002 0.00010 -0.00002 0.00009 1.90796 A27 1.90301 0.00003 -0.00005 0.00028 0.00024 1.90324 A28 1.92732 0.00000 0.00002 -0.00021 -0.00019 1.92713 A29 1.92574 -0.00002 0.00008 -0.00017 -0.00010 1.92564 A30 1.87794 0.00000 0.00014 -0.00012 0.00002 1.87795 A31 1.91412 0.00005 0.00067 -0.00064 0.00004 1.91416 A32 1.91273 -0.00003 -0.00014 0.00017 0.00003 1.91276 A33 1.97561 -0.00004 -0.00044 0.00040 -0.00004 1.97557 A34 1.94247 -0.00004 -0.00010 -0.00012 -0.00022 1.94225 A35 1.90052 0.00001 -0.00037 0.00076 0.00040 1.90092 A36 1.81710 0.00004 0.00033 -0.00056 -0.00023 1.81687 A37 1.91266 -0.00002 -0.00006 -0.00005 -0.00011 1.91255 A38 1.91442 0.00003 0.00055 -0.00072 -0.00018 1.91425 A39 1.97541 -0.00001 -0.00040 0.00073 0.00033 1.97574 A40 1.94259 -0.00003 0.00016 -0.00052 -0.00036 1.94223 A41 1.81693 0.00004 0.00021 -0.00024 -0.00003 1.81690 A42 1.90052 -0.00001 -0.00048 0.00083 0.00035 1.90087 A43 2.32562 -0.00005 0.00042 -0.00072 -0.00031 2.32531 A44 1.93836 -0.00001 -0.00027 0.00043 0.00015 1.93851 A45 2.01915 0.00006 -0.00021 0.00022 0.00000 2.01914 A46 1.93842 0.00002 -0.00018 0.00028 0.00010 1.93853 A47 2.32460 0.00008 0.00033 -0.00003 0.00031 2.32491 A48 2.02007 -0.00010 -0.00024 -0.00028 -0.00051 2.01956 A49 1.91379 -0.00009 -0.00017 0.00000 -0.00018 1.91361 D1 -1.00580 0.00003 0.00102 -0.00040 0.00063 -1.00518 D2 3.14056 0.00003 0.00098 -0.00039 0.00059 3.14115 D3 1.02508 0.00006 0.00089 -0.00001 0.00088 1.02596 D4 2.12777 -0.00005 -0.00201 -0.00152 -0.00353 2.12424 D5 -0.00905 -0.00005 -0.00206 -0.00151 -0.00357 -0.01262 D6 -2.12453 -0.00002 -0.00214 -0.00113 -0.00328 -2.12781 D7 0.00135 -0.00004 -0.00138 0.00051 -0.00087 0.00049 D8 3.12903 -0.00001 0.00023 -0.00128 -0.00105 3.12798 D9 -3.13162 0.00005 0.00188 0.00172 0.00361 -3.12801 D10 -0.00394 0.00007 0.00350 -0.00007 0.00342 -0.00052 D11 3.07982 -0.00002 -0.00042 0.00054 0.00013 3.07995 D12 -1.15475 0.00002 -0.00028 0.00055 0.00027 -1.15448 D13 0.96018 -0.00002 -0.00020 0.00039 0.00020 0.96037 D14 -1.04760 -0.00002 -0.00028 0.00027 -0.00001 -1.04761 D15 1.00102 0.00001 -0.00014 0.00028 0.00013 1.00115 D16 3.11594 -0.00002 -0.00006 0.00013 0.00006 3.11601 D17 1.07218 -0.00004 -0.00071 0.00100 0.00029 1.07247 D18 3.12079 -0.00001 -0.00057 0.00100 0.00043 3.12123 D19 -1.04747 -0.00004 -0.00049 0.00085 0.00036 -1.04710 D20 -0.97513 0.00000 -0.00005 -0.00037 -0.00042 -0.97555 D21 1.16240 -0.00003 0.00047 -0.00153 -0.00106 1.16134 D22 -2.99454 -0.00003 -0.00002 -0.00048 -0.00051 -2.99505 D23 1.04172 0.00004 0.00041 -0.00071 -0.00030 1.04142 D24 -3.10394 0.00000 0.00092 -0.00187 -0.00094 -3.10488 D25 -0.97769 0.00001 0.00043 -0.00082 -0.00039 -0.97808 D26 -3.11597 0.00002 -0.00012 0.00014 0.00002 -3.11596 D27 -0.97845 -0.00001 0.00040 -0.00102 -0.00062 -0.97907 D28 1.14780 -0.00001 -0.00010 0.00002 -0.00007 1.14773 D29 1.00392 0.00005 0.00117 -0.00056 0.00062 1.00454 D30 -2.12473 0.00003 -0.00032 0.00111 0.00078 -2.12394 D31 3.14100 0.00002 0.00095 -0.00049 0.00047 3.14146 D32 0.01235 0.00000 -0.00054 0.00118 0.00063 0.01298 D33 -1.02702 0.00002 0.00122 -0.00073 0.00048 -1.02654 D34 2.12752 -0.00001 -0.00028 0.00093 0.00065 2.12817 D35 -0.96086 0.00001 -0.00025 0.00037 0.00011 -0.96075 D36 -3.08071 0.00001 -0.00016 0.00049 0.00033 -3.08039 D37 1.15391 -0.00002 -0.00036 0.00048 0.00012 1.15403 D38 -3.11687 0.00002 -0.00013 0.00051 0.00039 -3.11649 D39 1.04646 0.00002 -0.00004 0.00064 0.00060 1.04706 D40 -1.00210 0.00000 -0.00023 0.00062 0.00039 -1.00171 D41 1.04645 0.00004 0.00041 -0.00022 0.00018 1.04664 D42 -1.07340 0.00004 0.00049 -0.00010 0.00040 -1.07300 D43 -3.12196 0.00001 0.00030 -0.00011 0.00019 -3.12177 D44 -1.16201 0.00003 -0.00058 0.00079 0.00021 -1.16180 D45 0.97521 -0.00001 -0.00035 0.00033 -0.00002 0.97519 D46 2.99500 0.00000 -0.00030 -0.00001 -0.00031 2.99470 D47 3.10430 -0.00001 -0.00078 0.00095 0.00016 3.10446 D48 -1.04167 -0.00004 -0.00056 0.00049 -0.00006 -1.04173 D49 0.97812 -0.00003 -0.00050 0.00015 -0.00035 0.97777 D50 0.97863 0.00002 -0.00025 0.00028 0.00003 0.97866 D51 3.11585 -0.00001 -0.00002 -0.00018 -0.00020 3.11565 D52 -1.14755 0.00000 0.00003 -0.00052 -0.00049 -1.14803 D53 0.00071 0.00000 0.00002 -0.00039 -0.00036 0.00035 D54 2.10892 0.00001 -0.00002 -0.00039 -0.00041 2.10851 D55 -2.10041 0.00000 0.00021 -0.00078 -0.00057 -2.10098 D56 -2.10720 -0.00002 0.00017 -0.00067 -0.00049 -2.10770 D57 0.00100 -0.00001 0.00013 -0.00067 -0.00054 0.00047 D58 2.07486 -0.00002 0.00036 -0.00106 -0.00070 2.07416 D59 2.10204 0.00000 0.00011 -0.00037 -0.00026 2.10178 D60 -2.07294 0.00001 0.00007 -0.00037 -0.00030 -2.07324 D61 0.00092 0.00000 0.00030 -0.00076 -0.00046 0.00046 D62 0.00021 -0.00001 0.00000 0.00011 0.00011 0.00032 D63 -2.12046 -0.00001 -0.00075 0.00140 0.00065 -2.11981 D64 2.11812 -0.00001 -0.00039 0.00081 0.00042 2.11854 D65 2.12046 0.00001 0.00069 -0.00066 0.00004 2.12049 D66 -0.00021 0.00000 -0.00006 0.00063 0.00057 0.00036 D67 -2.04482 0.00001 0.00030 0.00004 0.00035 -2.04447 D68 -2.11807 0.00003 0.00040 -0.00013 0.00027 -2.11780 D69 2.04445 0.00002 -0.00035 0.00116 0.00081 2.04526 D70 -0.00016 0.00003 0.00001 0.00057 0.00058 0.00042 D71 1.06734 0.00016 0.00276 0.00427 0.00703 1.07436 D72 -2.08651 -0.00008 -0.00175 -0.00311 -0.00486 -2.09137 D73 -1.06644 0.00011 0.00245 0.00426 0.00671 -1.05973 D74 2.06290 -0.00012 -0.00205 -0.00312 -0.00517 2.05773 D75 -3.13998 0.00013 0.00257 0.00433 0.00690 -3.13309 D76 -0.01064 -0.00010 -0.00194 -0.00305 -0.00499 -0.01563 D77 2.08649 0.00005 0.00177 0.00223 0.00400 2.09049 D78 -1.07084 -0.00008 -0.00199 -0.00079 -0.00279 -1.07363 D79 0.01092 0.00006 0.00192 0.00206 0.00398 0.01490 D80 3.13677 -0.00007 -0.00184 -0.00097 -0.00280 3.13397 D81 -2.06267 0.00008 0.00185 0.00240 0.00424 -2.05843 D82 1.06318 -0.00006 -0.00191 -0.00063 -0.00254 1.06064 D83 0.01810 0.00015 0.00325 0.00450 0.00775 0.02585 D84 -3.13340 -0.00004 -0.00039 -0.00147 -0.00186 -3.13526 D85 -0.01821 -0.00013 -0.00324 -0.00410 -0.00734 -0.02555 D86 3.13612 -0.00002 -0.00020 -0.00166 -0.00186 3.13426 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.008391 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-4.512545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310240 0.384124 0.009657 2 6 0 1.192528 0.448337 -0.000698 3 6 0 0.034462 2.752918 -0.006793 4 6 0 -0.913928 1.585473 0.006829 5 6 0 1.610983 1.244967 -1.244252 6 1 0 2.724915 1.367382 -1.248503 7 1 0 1.330699 0.666290 -2.160233 8 6 0 0.925846 2.607826 -1.247996 9 1 0 1.688588 3.428795 -1.254655 10 1 0 0.295850 2.723809 -2.165690 11 1 0 -0.495063 3.737785 -0.008998 12 1 0 1.666699 -0.564366 0.002374 13 6 0 0.911831 2.620847 1.246895 14 1 0 0.283215 2.763016 2.164159 15 6 0 1.607354 1.236358 1.250810 16 1 0 1.343755 0.651194 2.169943 17 1 0 -1.992212 1.764453 0.000954 18 1 0 -0.810118 -0.587925 0.006951 19 6 0 2.055793 3.607555 1.279288 20 6 0 3.081819 1.565199 1.285681 21 8 0 2.107814 4.826016 1.297654 22 8 0 3.287778 2.947607 1.320875 23 8 0 4.090206 0.879120 1.308893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504175 0.000000 3 C 2.393799 2.579195 0.000000 4 C 1.344503 2.393803 1.504180 0.000000 5 C 2.450396 1.534976 2.508115 2.838367 0.000000 6 H 3.429567 2.179420 3.271100 3.855464 1.120646 7 H 2.735091 2.174899 3.266734 3.252600 1.119128 8 C 2.838037 2.508040 1.534993 2.450421 1.525389 9 H 3.855363 3.271332 2.179473 3.429617 2.185231 10 H 3.251708 3.266342 2.174858 2.734814 2.183024 11 H 3.358802 3.697094 1.118197 2.192749 3.489330 12 H 2.192709 1.118219 3.697114 3.358789 2.197923 13 C 2.833221 2.520928 1.535888 2.437860 2.930473 14 H 3.263923 3.297150 2.185180 2.733831 3.960392 15 C 2.438018 1.536011 2.521013 2.833061 2.495080 16 H 2.733836 2.185338 3.296918 3.263292 3.475731 17 H 2.175871 3.445973 2.254890 1.093052 3.847521 18 H 1.093052 2.254881 3.445973 2.175875 3.284316 19 C 4.195305 3.516283 2.543656 3.811458 3.485388 20 C 3.811723 2.543928 3.516752 4.195458 2.943886 21 O 5.218843 4.656988 3.209066 4.615006 4.419506 22 O 4.608305 3.518946 3.519186 4.608304 3.505781 23 O 4.614863 3.208916 4.657382 5.218780 3.577560 6 7 8 9 10 6 H 0.000000 7 H 1.807379 0.000000 8 C 2.185258 2.183036 0.000000 9 H 2.307257 2.929094 1.120629 0.000000 10 H 2.929416 2.303112 1.119156 1.807404 0.000000 11 H 4.186101 4.170768 2.197932 2.532878 2.510978 12 H 2.533015 2.510832 3.489282 4.186399 4.170350 13 C 3.329483 3.950223 2.494964 2.741147 3.469260 14 H 4.422212 4.918725 3.475609 3.755879 4.330045 15 C 2.740927 3.469399 2.930769 3.330276 3.950319 16 H 3.755836 4.330222 3.960475 4.422878 4.918490 17 H 4.895926 4.113202 3.284238 4.230234 3.293924 18 H 4.230349 3.294365 3.847244 4.895837 4.112312 19 C 3.443229 4.583351 2.943365 2.566644 3.968158 20 C 2.566827 3.968473 3.486374 3.444908 4.584316 21 O 4.338880 5.464816 3.577394 2.939772 4.438157 22 O 3.068490 4.599204 3.506176 3.069578 4.599766 23 O 2.939846 4.437906 4.420325 4.340552 5.465596 11 12 13 14 15 11 H 0.000000 12 H 4.814753 0.000000 13 C 2.191842 3.502033 0.000000 14 H 2.505694 4.202239 1.121046 0.000000 15 C 3.502058 2.191968 1.549379 2.217709 0.000000 16 H 4.201914 2.506040 2.217680 2.363170 1.121029 17 H 2.477013 4.337168 3.274026 3.294564 3.846804 18 H 4.337197 2.476933 3.846918 4.132521 3.274044 19 C 2.860683 4.380276 1.511056 2.153666 2.413396 20 C 4.380686 2.860854 2.413450 3.168387 1.511092 21 O 3.109109 5.561344 2.509128 2.887206 3.624679 22 O 4.086910 4.086600 2.399452 3.126117 2.399397 23 O 5.561789 3.108702 3.624848 4.332866 2.509093 16 17 18 19 20 16 H 0.000000 17 H 4.131892 0.000000 18 H 3.294407 2.632691 0.000000 19 C 3.168648 4.627905 5.237779 0.000000 20 C 2.153645 5.237940 4.627987 2.285604 0.000000 21 O 4.332875 5.278713 6.284186 1.219709 3.403198 22 O 3.126284 5.569591 5.569482 1.398230 1.398110 23 O 2.887274 6.284133 5.278300 3.403537 1.219872 21 22 23 21 O 0.000000 22 O 2.218394 0.000000 23 O 4.416785 2.218710 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 -2.342288 0.672751 -0.661026 2 6 0 -1.122784 1.289694 -0.032748 3 6 0 -1.123289 -1.289501 -0.033421 4 6 0 -2.342397 -0.671752 -0.661689 5 6 0 -1.029004 0.762439 1.405778 6 1 0 -0.093447 1.152898 1.883400 7 1 0 -1.897388 1.151506 1.994832 8 6 0 -1.029598 -0.762950 1.405387 9 1 0 -0.094577 -1.154358 1.883241 10 1 0 -1.898590 -1.151605 1.993868 11 1 0 -1.150936 -2.407261 -0.048031 12 1 0 -1.150070 2.407492 -0.046809 13 6 0 0.087788 -0.774618 -0.825343 14 1 0 0.056611 -1.181455 -1.869497 15 6 0 0.088053 0.774761 -0.825243 16 1 0 0.056635 1.181714 -1.869325 17 1 0 -3.133017 -1.315584 -1.055597 18 1 0 -3.132594 1.317107 -1.054706 19 6 0 1.410970 -1.142974 -0.195427 20 6 0 1.411649 1.142630 -0.195826 21 8 0 1.950169 -2.208471 0.052907 22 8 0 2.147038 -0.000259 0.132377 23 8 0 1.950640 2.208314 0.052963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963915 0.9029661 0.6742841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3678600683 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159907458421 A.U. after 11 cycles Convg = 0.5031D-08 -V/T = 0.9966 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 -0.000405197 0.000485768 -0.000012891 2 6 0.000030762 -0.000039436 0.000036191 3 6 -0.000028882 0.000004088 0.000006997 4 6 0.000135337 -0.000616247 -0.000130837 5 6 0.000072975 0.000036668 -0.000030884 6 1 0.000019069 0.000014347 -0.000002509 7 1 -0.000010279 -0.000013776 -0.000031631 8 6 0.000048904 0.000035503 -0.000063123 9 1 0.000024702 0.000014393 0.000000362 10 1 -0.000005424 0.000002425 -0.000023816 11 1 0.000016241 -0.000023855 -0.000009825 12 1 -0.000008667 0.000043290 -0.000003187 13 6 0.000145491 0.000039069 -0.000035495 14 1 0.000085315 0.000018982 0.000004432 15 6 0.000074267 0.000077797 -0.000053039 16 1 0.000055110 0.000044024 -0.000001885 17 1 -0.000047771 -0.000023449 0.000037912 18 1 -0.000048189 -0.000024025 0.000017213 19 6 -0.000302835 -0.000218727 0.000483000 20 6 -0.000166036 -0.000353555 0.000295163 21 8 -0.000028470 0.000434790 -0.000151984 22 8 0.000268729 0.000107075 -0.000238262 23 8 0.000074851 -0.000045147 -0.000091902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616247 RMS 0.000165158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000521215 RMS 0.000079005 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.65D-06 DEPred=-4.51D-06 R= 3.65D-01 Trust test= 3.65D-01 RLast= 2.21D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00429 0.00458 0.00489 0.00664 0.00698 Eigenvalues --- 0.01076 0.01853 0.02086 0.02689 0.03115 Eigenvalues --- 0.03369 0.03766 0.04276 0.04373 0.04544 Eigenvalues --- 0.05013 0.05085 0.05143 0.05287 0.05578 Eigenvalues --- 0.05755 0.06569 0.07723 0.07922 0.07944 Eigenvalues --- 0.08156 0.08450 0.08802 0.09490 0.10654 Eigenvalues --- 0.12155 0.14518 0.15774 0.16004 0.18443 Eigenvalues --- 0.19131 0.20743 0.23832 0.25247 0.25512 Eigenvalues --- 0.27134 0.27352 0.27584 0.29507 0.30274 Eigenvalues --- 0.30661 0.31010 0.31432 0.31485 0.31569 Eigenvalues --- 0.31581 0.31583 0.31587 0.31606 0.32422 Eigenvalues --- 0.33071 0.36842 0.37230 0.41416 0.46598 Eigenvalues --- 0.60186 0.87212 1.00377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.61518082D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38025 0.32215 0.26832 0.02163 0.00764 Iteration 1 RMS(Cart)= 0.00062494 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84248 0.00022 0.00028 0.00004 0.00032 2.84280 R2 2.54074 -0.00052 -0.00060 -0.00019 -0.00079 2.53995 R3 2.06557 0.00004 0.00013 -0.00001 0.00011 2.06568 R4 2.90068 0.00008 0.00026 0.00004 0.00030 2.90098 R5 2.11313 -0.00004 -0.00019 0.00007 -0.00012 2.11301 R6 2.90264 0.00008 0.00018 0.00001 0.00019 2.90283 R7 2.84249 0.00022 0.00024 0.00010 0.00034 2.84282 R8 2.90072 0.00009 0.00026 -0.00006 0.00021 2.90092 R9 2.11309 -0.00003 -0.00014 0.00005 -0.00009 2.11300 R10 2.90241 0.00017 0.00045 -0.00003 0.00042 2.90283 R11 2.06557 0.00004 0.00013 -0.00002 0.00011 2.06568 R12 2.11771 0.00002 0.00006 -0.00002 0.00004 2.11776 R13 2.11485 0.00004 0.00005 0.00002 0.00006 2.11491 R14 2.88257 -0.00004 0.00004 -0.00012 -0.00008 2.88248 R15 2.11768 0.00003 0.00004 0.00001 0.00005 2.11773 R16 2.11490 0.00002 0.00003 0.00001 0.00004 2.11494 R17 2.11847 -0.00004 -0.00007 -0.00003 -0.00010 2.11837 R18 2.92790 -0.00003 -0.00034 0.00016 -0.00018 2.92773 R19 2.85548 -0.00005 -0.00023 0.00006 -0.00017 2.85531 R20 2.11844 -0.00004 -0.00008 -0.00002 -0.00010 2.11834 R21 2.85555 -0.00008 -0.00006 -0.00015 -0.00021 2.85534 R22 2.30492 0.00043 0.00028 0.00000 0.00028 2.30520 R23 2.64227 0.00029 0.00064 -0.00017 0.00047 2.64275 R24 2.64204 0.00029 0.00045 0.00007 0.00052 2.64257 R25 2.30522 0.00009 0.00001 0.00005 0.00005 2.30528 A1 1.99372 0.00003 -0.00001 -0.00002 -0.00002 1.99369 A2 2.08845 0.00002 0.00021 -0.00016 0.00005 2.08850 A3 2.20095 -0.00005 -0.00019 0.00016 -0.00003 2.20091 A4 1.87558 0.00000 0.00021 0.00005 0.00026 1.87584 A5 1.96597 0.00000 0.00008 -0.00015 -0.00007 1.96589 A6 1.86096 0.00005 0.00035 -0.00016 0.00019 1.86115 A7 1.93547 -0.00001 -0.00017 0.00007 -0.00010 1.93537 A8 1.89675 0.00000 -0.00041 0.00021 -0.00020 1.89654 A9 1.92609 -0.00003 -0.00006 -0.00001 -0.00006 1.92602 A10 1.87559 0.00000 0.00006 -0.00005 0.00002 1.87561 A11 1.96604 0.00000 0.00010 -0.00021 -0.00011 1.96593 A12 1.86089 0.00005 0.00042 0.00004 0.00045 1.86134 A13 1.93548 -0.00002 -0.00011 0.00001 -0.00011 1.93537 A14 1.89671 0.00000 -0.00030 0.00015 -0.00014 1.89657 A15 1.92609 -0.00003 -0.00016 0.00007 -0.00009 1.92599 A16 1.99371 0.00003 0.00000 -0.00002 -0.00002 1.99369 A17 2.20094 -0.00005 -0.00020 0.00018 -0.00002 2.20092 A18 2.08846 0.00002 0.00021 -0.00015 0.00006 2.08852 A19 1.90789 0.00001 -0.00011 0.00016 0.00005 1.90794 A20 1.90335 0.00001 -0.00006 0.00016 0.00009 1.90344 A21 1.92115 -0.00003 -0.00008 0.00002 -0.00007 1.92109 A22 1.87793 0.00000 0.00007 -0.00002 0.00005 1.87798 A23 1.92715 0.00003 0.00005 -0.00016 -0.00012 1.92703 A24 1.92568 -0.00002 0.00014 -0.00015 -0.00001 1.92568 A25 1.92122 -0.00004 -0.00015 -0.00005 -0.00020 1.92102 A26 1.90796 0.00001 -0.00001 0.00010 0.00010 1.90806 A27 1.90324 0.00002 -0.00018 0.00026 0.00008 1.90333 A28 1.92713 0.00003 0.00014 -0.00017 -0.00004 1.92709 A29 1.92564 -0.00001 0.00013 -0.00013 0.00000 1.92564 A30 1.87795 -0.00001 0.00007 0.00000 0.00006 1.87802 A31 1.91416 0.00005 0.00035 0.00003 0.00039 1.91455 A32 1.91276 -0.00007 -0.00012 -0.00005 -0.00017 1.91259 A33 1.97557 -0.00001 -0.00025 0.00019 -0.00006 1.97551 A34 1.94225 -0.00002 0.00008 -0.00015 -0.00007 1.94218 A35 1.90092 -0.00006 -0.00042 0.00013 -0.00029 1.90064 A36 1.81687 0.00010 0.00035 -0.00017 0.00018 1.81705 A37 1.91255 -0.00002 0.00001 -0.00009 -0.00008 1.91247 A38 1.91425 0.00003 0.00041 -0.00012 0.00029 1.91453 A39 1.97574 -0.00003 -0.00042 0.00031 -0.00011 1.97563 A40 1.94223 -0.00003 0.00032 -0.00037 -0.00005 1.94218 A41 1.81690 0.00008 0.00015 0.00000 0.00016 1.81705 A42 1.90087 -0.00003 -0.00049 0.00027 -0.00022 1.90065 A43 2.32531 -0.00002 0.00042 -0.00034 0.00009 2.32540 A44 1.93851 -0.00008 -0.00030 0.00021 -0.00008 1.93843 A45 2.01914 0.00010 -0.00007 0.00013 0.00007 2.01921 A46 1.93853 -0.00005 -0.00019 0.00013 -0.00006 1.93846 A47 2.32491 0.00003 -0.00001 0.00028 0.00028 2.32519 A48 2.01956 0.00002 0.00022 -0.00039 -0.00016 2.01939 A49 1.91361 -0.00004 0.00006 -0.00016 -0.00010 1.91351 D1 -1.00518 -0.00002 0.00008 0.00059 0.00067 -1.00451 D2 3.14115 0.00000 0.00010 0.00056 0.00066 -3.14137 D3 1.02596 0.00001 -0.00011 0.00077 0.00066 1.02662 D4 2.12424 -0.00001 0.00086 -0.00108 -0.00023 2.12401 D5 -0.01262 0.00001 0.00088 -0.00111 -0.00024 -0.01285 D6 -2.12781 0.00002 0.00066 -0.00090 -0.00024 -2.12804 D7 0.00049 -0.00001 -0.00010 -0.00093 -0.00103 -0.00054 D8 3.12798 0.00002 0.00066 0.00038 0.00104 3.12901 D9 -3.12801 -0.00002 -0.00093 0.00087 -0.00006 -3.12807 D10 -0.00052 0.00001 -0.00018 0.00218 0.00200 0.00148 D11 3.07995 0.00000 -0.00032 0.00022 -0.00010 3.07985 D12 -1.15448 0.00002 -0.00033 0.00037 0.00004 -1.15444 D13 0.96037 -0.00002 -0.00025 0.00030 0.00005 0.96042 D14 -1.04761 0.00000 -0.00019 0.00011 -0.00008 -1.04769 D15 1.00115 0.00001 -0.00020 0.00026 0.00006 1.00121 D16 3.11601 -0.00002 -0.00012 0.00019 0.00007 3.11608 D17 1.07247 -0.00005 -0.00063 0.00028 -0.00035 1.07212 D18 3.12123 -0.00004 -0.00065 0.00044 -0.00021 3.12101 D19 -1.04710 -0.00007 -0.00057 0.00037 -0.00020 -1.04731 D20 -0.97555 0.00004 0.00015 0.00002 0.00017 -0.97538 D21 1.16134 0.00002 0.00082 -0.00058 0.00024 1.16158 D22 -2.99505 -0.00002 0.00020 -0.00011 0.00009 -2.99496 D23 1.04142 0.00006 0.00037 0.00010 0.00046 1.04189 D24 -3.10488 0.00004 0.00104 -0.00051 0.00054 -3.10434 D25 -0.97808 0.00000 0.00042 -0.00004 0.00039 -0.97769 D26 -3.11596 0.00003 -0.00014 0.00031 0.00017 -3.11578 D27 -0.97907 0.00000 0.00053 -0.00029 0.00025 -0.97883 D28 1.14773 -0.00004 -0.00009 0.00018 0.00009 1.14782 D29 1.00454 0.00004 0.00019 0.00065 0.00085 1.00538 D30 -2.12394 0.00001 -0.00051 -0.00056 -0.00107 -2.12501 D31 3.14146 0.00001 0.00016 0.00050 0.00065 -3.14107 D32 0.01298 -0.00002 -0.00054 -0.00072 -0.00126 0.01172 D33 -1.02654 0.00001 0.00030 0.00048 0.00078 -1.02576 D34 2.12817 -0.00002 -0.00041 -0.00074 -0.00114 2.12703 D35 -0.96075 0.00001 -0.00024 0.00024 0.00000 -0.96074 D36 -3.08039 -0.00001 -0.00030 0.00042 0.00012 -3.08027 D37 1.15403 -0.00002 -0.00028 0.00022 -0.00006 1.15397 D38 -3.11649 0.00003 -0.00033 0.00053 0.00020 -3.11629 D39 1.04706 0.00001 -0.00040 0.00071 0.00031 1.04737 D40 -1.00171 -0.00001 -0.00037 0.00050 0.00013 -1.00158 D41 1.04664 0.00007 0.00013 0.00034 0.00047 1.04711 D42 -1.07300 0.00005 0.00006 0.00052 0.00058 -1.07242 D43 -3.12177 0.00004 0.00009 0.00031 0.00040 -3.12137 D44 -1.16180 -0.00001 -0.00051 0.00042 -0.00009 -1.16189 D45 0.97519 -0.00005 -0.00027 0.00023 -0.00004 0.97516 D46 2.99470 0.00002 -0.00006 0.00010 0.00004 2.99473 D47 3.10446 -0.00004 -0.00065 0.00038 -0.00027 3.10419 D48 -1.04173 -0.00007 -0.00041 0.00019 -0.00022 -1.04195 D49 0.97777 0.00000 -0.00020 0.00006 -0.00014 0.97763 D50 0.97866 0.00000 -0.00022 0.00023 0.00001 0.97866 D51 3.11565 -0.00003 0.00002 0.00004 0.00006 3.11571 D52 -1.14803 0.00004 0.00023 -0.00009 0.00014 -1.14789 D53 0.00035 0.00000 0.00030 -0.00053 -0.00024 0.00011 D54 2.10851 0.00001 0.00028 -0.00055 -0.00027 2.10824 D55 -2.10098 0.00001 0.00053 -0.00074 -0.00021 -2.10119 D56 -2.10770 -0.00001 0.00045 -0.00064 -0.00018 -2.10788 D57 0.00047 0.00000 0.00044 -0.00065 -0.00022 0.00025 D58 2.07416 0.00000 0.00069 -0.00085 -0.00016 2.07400 D59 2.10178 -0.00001 0.00025 -0.00042 -0.00017 2.10162 D60 -2.07324 0.00000 0.00023 -0.00043 -0.00020 -2.07344 D61 0.00046 0.00000 0.00048 -0.00063 -0.00014 0.00032 D62 0.00032 0.00000 0.00007 -0.00034 -0.00028 0.00004 D63 -2.11981 -0.00001 -0.00067 0.00011 -0.00055 -2.12036 D64 2.11854 0.00000 -0.00033 -0.00002 -0.00035 2.11819 D65 2.12049 0.00001 0.00048 -0.00043 0.00005 2.12055 D66 0.00036 0.00000 -0.00025 0.00003 -0.00022 0.00014 D67 -2.04447 0.00001 0.00008 -0.00011 -0.00002 -2.04449 D68 -2.11780 -0.00001 0.00023 -0.00044 -0.00022 -2.11802 D69 2.04526 -0.00002 -0.00051 0.00001 -0.00049 2.04476 D70 0.00042 -0.00001 -0.00017 -0.00012 -0.00030 0.00013 D71 1.07436 -0.00006 -0.00248 0.00017 -0.00231 1.07206 D72 -2.09137 0.00009 0.00185 0.00052 0.00237 -2.08900 D73 -1.05973 -0.00009 -0.00246 -0.00009 -0.00255 -1.06228 D74 2.05773 0.00006 0.00187 0.00025 0.00212 2.05985 D75 -3.13309 -0.00009 -0.00253 0.00010 -0.00243 -3.13551 D76 -0.01563 0.00007 0.00180 0.00045 0.00225 -0.01338 D77 2.09049 -0.00003 -0.00161 -0.00018 -0.00179 2.08870 D78 -1.07363 0.00006 0.00095 0.00070 0.00165 -1.07198 D79 0.01490 -0.00004 -0.00150 -0.00024 -0.00173 0.01317 D80 3.13397 0.00005 0.00106 0.00064 0.00170 3.13567 D81 -2.05843 -0.00004 -0.00172 0.00007 -0.00165 -2.06008 D82 1.06064 0.00006 0.00084 0.00095 0.00178 1.06243 D83 0.02585 -0.00010 -0.00284 -0.00062 -0.00346 0.02239 D84 -3.13526 0.00003 0.00067 -0.00035 0.00032 -3.13494 D85 -0.02555 0.00009 0.00271 0.00054 0.00325 -0.02230 D86 3.13426 0.00001 0.00065 -0.00019 0.00046 3.13473 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.004159 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.958278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310696 0.384162 0.009768 2 6 0 1.192244 0.448350 -0.000422 3 6 0 0.034441 2.752685 -0.006676 4 6 0 -0.914146 1.585161 0.006122 5 6 0 1.611275 1.245083 -1.243911 6 1 0 2.725236 1.367444 -1.247784 7 1 0 1.331190 0.666593 -2.160111 8 6 0 0.926386 2.608017 -1.247661 9 1 0 1.689314 3.428851 -1.253716 10 1 0 0.296822 2.724320 -2.165637 11 1 0 -0.495103 3.737489 -0.008914 12 1 0 1.666293 -0.564342 0.002651 13 6 0 0.911701 2.620691 1.247372 14 1 0 0.283271 2.762747 2.164715 15 6 0 1.607257 1.236323 1.251180 16 1 0 1.343995 0.651306 2.170440 17 1 0 -1.992488 1.764174 0.000903 18 1 0 -0.810671 -0.587902 0.006734 19 6 0 2.055364 3.607602 1.279980 20 6 0 3.081654 1.564989 1.285783 21 8 0 2.107251 4.826246 1.296341 22 8 0 3.287758 2.947712 1.318674 23 8 0 4.090227 0.879077 1.307313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504344 0.000000 3 C 2.393593 2.578857 0.000000 4 C 1.344085 2.393587 1.504358 0.000000 5 C 2.450890 1.535134 2.507991 2.838307 0.000000 6 H 3.430038 2.179613 3.271027 3.855487 1.120668 7 H 2.735677 2.175131 3.266592 3.252364 1.119161 8 C 2.838490 2.508076 1.535103 2.450666 1.525345 9 H 3.855717 3.271270 2.179660 3.429925 2.185184 10 H 3.252353 3.266493 2.175032 2.735081 2.183005 11 H 3.358445 3.696707 1.118151 2.192792 3.489145 12 H 2.192759 1.118158 3.696714 3.358428 2.197945 13 C 2.833369 2.520864 1.536113 2.438594 2.930561 14 H 3.264086 3.297041 2.185625 2.734966 3.960509 15 C 2.438406 1.536113 2.520973 2.833607 2.495109 16 H 2.734570 2.185603 3.297052 3.264285 3.475888 17 H 2.175531 3.445853 2.255139 1.093112 3.847872 18 H 1.093112 2.255113 3.445855 2.175526 3.284778 19 C 4.195502 3.516429 2.543717 3.811951 3.485504 20 C 3.811903 2.543831 3.516615 4.195755 2.943417 21 O 5.218605 4.656694 3.208434 4.614990 4.418551 22 O 4.608025 3.518238 3.518332 4.608181 3.503767 23 O 4.614833 3.208427 4.656863 5.218755 3.576018 6 7 8 9 10 6 H 0.000000 7 H 1.807455 0.000000 8 C 2.185150 2.183016 0.000000 9 H 2.307069 2.929142 1.120653 0.000000 10 H 2.929294 2.303083 1.119177 1.807484 0.000000 11 H 4.185988 4.170539 2.197916 2.533075 2.510998 12 H 2.533130 2.510982 3.489212 4.186236 4.170398 13 C 3.329465 3.950368 2.495108 2.741030 3.469502 14 H 4.422128 4.918955 3.475896 3.755839 4.330544 15 C 2.740782 3.469540 2.930757 3.329927 3.950445 16 H 3.755654 4.330597 3.960622 4.422538 4.918895 17 H 4.896277 4.113575 3.284936 4.230943 3.294953 18 H 4.230819 3.294927 3.847697 4.896219 4.112974 19 C 3.443345 4.583469 2.943252 2.566235 3.967989 20 C 2.566129 3.968050 3.485890 3.444074 4.583846 21 O 4.337947 5.463702 3.575882 2.937716 4.436332 22 O 3.066004 4.597130 3.503933 3.066547 4.597394 23 O 2.937724 4.436266 4.418938 4.338732 5.464085 11 12 13 14 15 11 H 0.000000 12 H 4.814303 0.000000 13 C 2.191937 3.501881 0.000000 14 H 2.506123 4.201999 1.120993 0.000000 15 C 3.501940 2.191963 1.549286 2.217534 0.000000 16 H 4.201950 2.506189 2.217523 2.362911 1.120978 17 H 2.477141 4.336895 3.274388 3.295194 3.847074 18 H 4.336915 2.477079 3.847183 4.132849 3.274572 19 C 2.860594 4.380418 1.510967 2.153335 2.413419 20 C 4.380546 2.860721 2.413437 3.168295 1.510981 21 O 3.108268 5.561161 2.509225 2.887734 3.624855 22 O 4.086108 4.086023 2.399515 3.126811 2.399477 23 O 5.561315 3.108225 3.624891 4.333159 2.509166 16 17 18 19 20 16 H 0.000000 17 H 4.132491 0.000000 18 H 3.295428 2.632297 0.000000 19 C 3.168382 4.628106 5.238088 0.000000 20 C 2.153345 5.238082 4.628293 2.285951 0.000000 21 O 4.333212 5.278475 6.284135 1.219857 3.403728 22 O 3.126851 5.569405 5.569459 1.398481 1.398385 23 O 2.887673 6.284069 5.278478 3.403860 1.219901 21 22 23 21 O 0.000000 22 O 2.218780 0.000000 23 O 4.417290 2.218858 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 -2.342735 0.672315 -0.660510 2 6 0 -1.122799 1.289501 -0.032904 3 6 0 -1.123063 -1.289356 -0.033184 4 6 0 -2.343057 -0.671769 -0.660317 5 6 0 -1.027809 0.762528 1.405814 6 1 0 -0.091899 1.153159 1.882655 7 1 0 -1.895825 1.151494 1.995538 8 6 0 -1.028059 -0.762816 1.405659 9 1 0 -0.092429 -1.153910 1.882635 10 1 0 -1.896412 -1.151589 1.995045 11 1 0 -1.150684 -2.407071 -0.047690 12 1 0 -1.150272 2.407232 -0.047084 13 6 0 0.087727 -0.774555 -0.826033 14 1 0 0.056257 -1.181288 -1.870160 15 6 0 0.087898 0.774731 -0.825915 16 1 0 0.056369 1.181624 -1.869963 17 1 0 -3.133540 -1.315747 -1.054427 18 1 0 -3.133498 1.316550 -1.053637 19 6 0 1.411158 -1.143075 -0.196950 20 6 0 1.411500 1.142876 -0.196937 21 8 0 1.949615 -2.208740 0.052999 22 8 0 2.146330 -0.000153 0.133202 23 8 0 1.949976 2.208550 0.053142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962338 0.9031497 0.6743912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3734499839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909309654 A.U. after 11 cycles Convg = 0.2458D-08 -V/T = 0.9966 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 -0.000028672 0.000020593 -0.000129047 2 6 0.000035074 -0.000007899 0.000018136 3 6 0.000001814 0.000016841 -0.000011627 4 6 0.000001225 -0.000027079 0.000095404 5 6 0.000021343 -0.000034626 0.000024680 6 1 0.000005166 -0.000007150 0.000003267 7 1 -0.000003889 -0.000011739 0.000000986 8 6 -0.000014732 0.000025668 0.000001930 9 1 0.000001049 0.000009199 0.000005312 10 1 -0.000000463 0.000008234 -0.000000454 11 1 0.000004326 -0.000004699 -0.000000970 12 1 0.000000679 0.000012586 -0.000002957 13 6 0.000004362 0.000028385 0.000001133 14 1 0.000011458 0.000003653 -0.000003334 15 6 0.000022875 0.000006571 0.000007402 16 1 0.000009012 0.000002151 0.000004506 17 1 -0.000012441 0.000002500 -0.000022755 18 1 -0.000007075 -0.000012352 0.000038267 19 6 -0.000008440 -0.000039787 -0.000015074 20 6 -0.000006130 -0.000087324 -0.000061566 21 8 -0.000021459 0.000061129 0.000004061 22 8 0.000001480 0.000028304 0.000024701 23 8 -0.000016561 0.000006840 0.000017999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129047 RMS 0.000028797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060210 RMS 0.000012180 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.85D-06 DEPred=-1.96D-06 R= 9.45D-01 SS= 1.41D+00 RLast= 9.67D-03 DXNew= 1.4270D+00 2.9003D-02 Trust test= 9.45D-01 RLast= 9.67D-03 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00430 0.00474 0.00548 0.00664 0.00698 Eigenvalues --- 0.01251 0.01907 0.02084 0.02713 0.03147 Eigenvalues --- 0.03369 0.03764 0.04273 0.04374 0.04541 Eigenvalues --- 0.05012 0.05086 0.05151 0.05292 0.05570 Eigenvalues --- 0.05755 0.06500 0.07722 0.07924 0.08051 Eigenvalues --- 0.08147 0.08469 0.08807 0.09415 0.10651 Eigenvalues --- 0.12138 0.14476 0.15767 0.16004 0.18622 Eigenvalues --- 0.19124 0.21122 0.23365 0.25249 0.25553 Eigenvalues --- 0.27132 0.27344 0.27570 0.29468 0.30232 Eigenvalues --- 0.30982 0.31168 0.31458 0.31538 0.31571 Eigenvalues --- 0.31581 0.31582 0.31585 0.31643 0.32139 Eigenvalues --- 0.33178 0.36737 0.37230 0.41025 0.47056 Eigenvalues --- 0.59166 0.85988 0.99871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.02206547D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.46724 0.18256 0.17551 0.16196 0.01272 Iteration 1 RMS(Cart)= 0.00014488 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84280 0.00003 0.00001 0.00008 0.00008 2.84288 R2 2.53995 0.00000 0.00003 -0.00016 -0.00012 2.53983 R3 2.06568 0.00001 0.00000 0.00003 0.00003 2.06571 R4 2.90098 -0.00003 -0.00001 -0.00003 -0.00004 2.90094 R5 2.11301 -0.00001 -0.00004 0.00001 -0.00003 2.11298 R6 2.90283 -0.00001 0.00000 0.00004 0.00004 2.90288 R7 2.84282 0.00002 -0.00002 0.00009 0.00007 2.84289 R8 2.90092 0.00000 0.00003 0.00002 0.00006 2.90098 R9 2.11300 -0.00001 -0.00003 0.00001 -0.00002 2.11298 R10 2.90283 -0.00001 0.00003 -0.00003 0.00000 2.90283 R11 2.06568 0.00001 0.00001 0.00002 0.00003 2.06571 R12 2.11776 0.00000 0.00002 0.00000 0.00001 2.11777 R13 2.11491 0.00001 -0.00001 0.00002 0.00002 2.11492 R14 2.88248 0.00005 0.00008 0.00000 0.00007 2.88256 R15 2.11773 0.00001 0.00000 0.00002 0.00002 2.11775 R16 2.11494 0.00000 0.00000 0.00001 0.00001 2.11495 R17 2.11837 -0.00001 0.00002 -0.00005 -0.00003 2.11834 R18 2.92773 0.00002 -0.00008 0.00009 0.00000 2.92773 R19 2.85531 -0.00002 -0.00004 -0.00003 -0.00007 2.85525 R20 2.11834 0.00000 0.00001 -0.00002 -0.00001 2.11833 R21 2.85534 -0.00003 0.00006 -0.00015 -0.00008 2.85526 R22 2.30520 0.00006 0.00002 0.00005 0.00007 2.30526 R23 2.64275 0.00002 0.00013 -0.00006 0.00006 2.64281 R24 2.64257 0.00006 0.00000 0.00016 0.00015 2.64272 R25 2.30528 -0.00002 -0.00003 0.00002 -0.00001 2.30527 A1 1.99369 0.00000 0.00001 0.00000 0.00001 1.99370 A2 2.08850 0.00000 0.00010 -0.00009 0.00001 2.08851 A3 2.20091 0.00000 -0.00010 0.00010 0.00000 2.20091 A4 1.87584 0.00000 -0.00001 -0.00008 -0.00009 1.87575 A5 1.96589 0.00000 0.00008 -0.00007 0.00001 1.96590 A6 1.86115 0.00001 0.00011 0.00010 0.00021 1.86135 A7 1.93537 0.00000 -0.00005 0.00003 -0.00001 1.93535 A8 1.89654 -0.00001 -0.00012 0.00002 -0.00009 1.89645 A9 1.92602 0.00000 -0.00001 -0.00001 -0.00002 1.92601 A10 1.87561 0.00001 0.00004 0.00010 0.00014 1.87575 A11 1.96593 0.00000 0.00011 -0.00013 -0.00002 1.96591 A12 1.86134 0.00001 0.00001 -0.00005 -0.00004 1.86130 A13 1.93537 0.00000 -0.00002 0.00000 -0.00001 1.93536 A14 1.89657 -0.00001 -0.00010 0.00004 -0.00006 1.89651 A15 1.92599 0.00000 -0.00005 0.00004 -0.00001 1.92599 A16 1.99369 0.00000 0.00001 -0.00001 0.00000 1.99368 A17 2.20092 0.00000 -0.00011 0.00011 0.00000 2.20092 A18 2.08852 0.00000 0.00009 -0.00010 -0.00001 2.08851 A19 1.90794 0.00000 -0.00009 0.00010 0.00001 1.90795 A20 1.90344 -0.00001 -0.00009 0.00005 -0.00004 1.90340 A21 1.92109 0.00000 -0.00002 -0.00004 -0.00006 1.92102 A22 1.87798 0.00000 0.00001 0.00001 0.00002 1.87800 A23 1.92703 0.00001 0.00010 -0.00005 0.00004 1.92708 A24 1.92568 0.00000 0.00009 -0.00006 0.00002 1.92570 A25 1.92102 0.00000 0.00002 0.00000 0.00002 1.92103 A26 1.90806 0.00000 -0.00006 0.00000 -0.00006 1.90800 A27 1.90333 0.00000 -0.00015 0.00017 0.00002 1.90335 A28 1.92709 0.00001 0.00010 -0.00012 -0.00002 1.92707 A29 1.92564 0.00000 0.00008 -0.00004 0.00004 1.92569 A30 1.87802 0.00000 0.00001 -0.00002 -0.00001 1.87801 A31 1.91455 0.00001 -0.00001 0.00008 0.00007 1.91462 A32 1.91259 0.00000 0.00002 -0.00009 -0.00007 1.91252 A33 1.97551 -0.00001 -0.00012 0.00014 0.00002 1.97553 A34 1.94218 0.00000 0.00008 -0.00009 -0.00001 1.94217 A35 1.90064 -0.00001 -0.00007 0.00000 -0.00007 1.90057 A36 1.81705 0.00001 0.00011 -0.00005 0.00006 1.81710 A37 1.91247 0.00000 0.00004 0.00001 0.00005 1.91252 A38 1.91453 0.00001 0.00007 0.00002 0.00009 1.91462 A39 1.97563 -0.00002 -0.00017 0.00006 -0.00012 1.97552 A40 1.94218 -0.00001 0.00022 -0.00022 -0.00001 1.94217 A41 1.81705 0.00001 0.00001 0.00001 0.00002 1.81707 A42 1.90065 0.00000 -0.00016 0.00012 -0.00003 1.90061 A43 2.32540 -0.00002 0.00018 -0.00022 -0.00004 2.32537 A44 1.93843 -0.00001 -0.00015 0.00010 -0.00004 1.93839 A45 2.01921 0.00003 -0.00005 0.00012 0.00008 2.01929 A46 1.93846 -0.00002 -0.00009 0.00005 -0.00003 1.93843 A47 2.32519 0.00000 -0.00016 0.00021 0.00005 2.32524 A48 2.01939 0.00001 0.00024 -0.00027 -0.00003 2.01936 A49 1.91351 0.00001 0.00010 -0.00011 -0.00001 1.91350 D1 -1.00451 -0.00002 -0.00034 -0.00030 -0.00063 -1.00514 D2 -3.14137 -0.00001 -0.00031 -0.00025 -0.00056 3.14125 D3 1.02662 -0.00002 -0.00042 -0.00026 -0.00068 1.02594 D4 2.12401 0.00001 0.00053 0.00070 0.00123 2.12524 D5 -0.01285 0.00001 0.00055 0.00075 0.00130 -0.01155 D6 -2.12804 0.00000 0.00044 0.00074 0.00118 -2.12687 D7 -0.00054 0.00002 0.00052 0.00032 0.00084 0.00030 D8 3.12901 0.00000 -0.00021 -0.00001 -0.00022 3.12879 D9 -3.12807 -0.00001 -0.00041 -0.00076 -0.00116 -3.12923 D10 0.00148 -0.00003 -0.00114 -0.00108 -0.00223 -0.00075 D11 3.07985 0.00000 -0.00013 0.00016 0.00004 3.07988 D12 -1.15444 0.00000 -0.00021 0.00026 0.00005 -1.15439 D13 0.96042 0.00000 -0.00018 0.00019 0.00001 0.96044 D14 -1.04769 0.00000 -0.00007 0.00005 -0.00002 -1.04771 D15 1.00121 0.00000 -0.00016 0.00015 -0.00001 1.00120 D16 3.11608 0.00000 -0.00012 0.00008 -0.00004 3.11603 D17 1.07212 0.00000 -0.00019 0.00008 -0.00011 1.07200 D18 3.12101 -0.00001 -0.00027 0.00018 -0.00010 3.12092 D19 -1.04731 -0.00001 -0.00024 0.00010 -0.00013 -1.04744 D20 -0.97538 0.00001 -0.00003 0.00015 0.00012 -0.97526 D21 1.16158 0.00001 0.00030 -0.00011 0.00019 1.16177 D22 -2.99496 0.00000 0.00003 0.00010 0.00013 -2.99483 D23 1.04189 0.00001 -0.00005 0.00012 0.00007 1.04196 D24 -3.10434 0.00001 0.00029 -0.00014 0.00015 -3.10419 D25 -0.97769 0.00000 0.00002 0.00007 0.00009 -0.97761 D26 -3.11578 0.00000 -0.00019 0.00017 -0.00002 -3.11580 D27 -0.97883 0.00000 0.00015 -0.00009 0.00006 -0.97877 D28 1.14782 -0.00001 -0.00013 0.00012 0.00000 1.14782 D29 1.00538 -0.00002 -0.00036 -0.00026 -0.00062 1.00477 D30 -2.12501 0.00000 0.00033 0.00004 0.00037 -2.12464 D31 -3.14107 -0.00001 -0.00028 -0.00027 -0.00055 3.14157 D32 0.01172 0.00001 0.00041 0.00004 0.00044 0.01216 D33 -1.02576 -0.00001 -0.00027 -0.00033 -0.00059 -1.02635 D34 2.12703 0.00001 0.00042 -0.00003 0.00040 2.12742 D35 -0.96074 0.00000 -0.00014 0.00017 0.00003 -0.96072 D36 -3.08027 0.00000 -0.00024 0.00031 0.00007 -3.08020 D37 1.15397 0.00000 -0.00013 0.00023 0.00010 1.15407 D38 -3.11629 0.00000 -0.00030 0.00026 -0.00004 -3.11633 D39 1.04737 0.00000 -0.00039 0.00040 0.00001 1.04738 D40 -1.00158 0.00000 -0.00028 0.00032 0.00004 -1.00154 D41 1.04711 0.00001 -0.00016 0.00018 0.00002 1.04712 D42 -1.07242 0.00000 -0.00026 0.00033 0.00006 -1.07236 D43 -3.12137 0.00001 -0.00015 0.00024 0.00009 -3.12127 D44 -1.16189 0.00000 -0.00026 0.00029 0.00003 -1.16186 D45 0.97516 -0.00001 -0.00016 0.00018 0.00002 0.97518 D46 2.99473 0.00000 -0.00008 0.00014 0.00005 2.99479 D47 3.10419 -0.00001 -0.00026 0.00018 -0.00008 3.10411 D48 -1.04195 -0.00001 -0.00016 0.00007 -0.00009 -1.04204 D49 0.97763 0.00000 -0.00008 0.00003 -0.00006 0.97757 D50 0.97866 0.00000 -0.00015 0.00013 -0.00002 0.97865 D51 3.11571 0.00000 -0.00005 0.00001 -0.00003 3.11568 D52 -1.14789 0.00001 0.00003 -0.00003 0.00000 -1.14789 D53 0.00011 0.00000 0.00031 -0.00018 0.00013 0.00024 D54 2.10824 0.00000 0.00031 -0.00025 0.00006 2.10830 D55 -2.10119 0.00000 0.00043 -0.00037 0.00006 -2.10113 D56 -2.10788 0.00000 0.00037 -0.00024 0.00013 -2.10775 D57 0.00025 0.00000 0.00037 -0.00031 0.00006 0.00031 D58 2.07400 0.00000 0.00049 -0.00043 0.00006 2.07406 D59 2.10162 0.00000 0.00024 -0.00018 0.00006 2.10168 D60 -2.07344 -0.00001 0.00024 -0.00025 -0.00001 -2.07345 D61 0.00032 0.00000 0.00036 -0.00037 -0.00001 0.00030 D62 0.00004 0.00000 0.00023 -0.00015 0.00008 0.00012 D63 -2.12036 0.00000 -0.00003 -0.00003 -0.00006 -2.12043 D64 2.11819 -0.00001 0.00005 -0.00007 -0.00003 2.11816 D65 2.12055 0.00001 0.00028 -0.00017 0.00011 2.12066 D66 0.00014 0.00000 0.00002 -0.00005 -0.00003 0.00011 D67 -2.04449 0.00000 0.00010 -0.00009 0.00001 -2.04449 D68 -2.11802 0.00001 0.00029 -0.00024 0.00006 -2.11796 D69 2.04476 0.00000 0.00004 -0.00012 -0.00008 2.04468 D70 0.00013 0.00000 0.00012 -0.00016 -0.00005 0.00008 D71 1.07206 0.00000 -0.00005 0.00011 0.00006 1.07211 D72 -2.08900 0.00000 -0.00028 0.00015 -0.00014 -2.08914 D73 -1.06228 0.00000 0.00009 -0.00009 0.00000 -1.06228 D74 2.05985 0.00000 -0.00014 -0.00005 -0.00019 2.05966 D75 -3.13551 0.00000 -0.00003 0.00004 0.00002 -3.13550 D76 -0.01338 0.00000 -0.00026 0.00008 -0.00018 -0.01356 D77 2.08870 0.00001 0.00002 0.00025 0.00027 2.08897 D78 -1.07198 -0.00001 -0.00024 -0.00025 -0.00049 -1.07247 D79 0.01317 0.00001 0.00006 0.00020 0.00026 0.01343 D80 3.13567 -0.00001 -0.00020 -0.00030 -0.00050 3.13517 D81 -2.06008 0.00001 -0.00012 0.00040 0.00028 -2.05980 D82 1.06243 -0.00001 -0.00038 -0.00010 -0.00048 1.06194 D83 0.02239 0.00001 0.00031 0.00005 0.00035 0.02274 D84 -3.13494 0.00000 0.00013 0.00007 0.00019 -3.13474 D85 -0.02230 -0.00001 -0.00023 -0.00016 -0.00039 -0.02269 D86 3.13473 0.00001 -0.00001 0.00024 0.00023 3.13496 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.804141D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3441 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5351 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1182 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5361 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1182 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5361 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0931 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1207 -DE/DX = 0.0 ! ! R13 R(5,7) 1.1192 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5253 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1207 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1192 -DE/DX = 0.0 ! ! R17 R(13,14) 1.121 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5493 -DE/DX = 0.0 ! ! R19 R(13,19) 1.511 -DE/DX = 0.0 ! ! R20 R(15,16) 1.121 -DE/DX = 0.0 ! ! R21 R(15,20) 1.511 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2199 -DE/DX = 0.0001 ! ! R23 R(19,22) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3984 -DE/DX = 0.0001 ! ! R25 R(20,23) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2302 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.6621 -DE/DX = 0.0 ! ! A3 A(4,1,18) 126.1029 -DE/DX = 0.0 ! ! A4 A(1,2,5) 107.4779 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6373 -DE/DX = 0.0 ! ! A6 A(1,2,15) 106.6359 -DE/DX = 0.0 ! ! A7 A(5,2,12) 110.8884 -DE/DX = 0.0 ! ! A8 A(5,2,15) 108.664 -DE/DX = 0.0 ! ! A9 A(12,2,15) 110.353 -DE/DX = 0.0 ! ! A10 A(4,3,8) 107.4644 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6395 -DE/DX = 0.0 ! ! A12 A(4,3,13) 106.647 -DE/DX = 0.0 ! ! A13 A(8,3,11) 110.8887 -DE/DX = 0.0 ! ! A14 A(8,3,13) 108.6656 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.3514 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2298 -DE/DX = 0.0 ! ! A17 A(1,4,17) 126.1034 -DE/DX = 0.0 ! ! A18 A(3,4,17) 119.6633 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.317 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.059 -DE/DX = 0.0 ! ! A21 A(2,5,8) 110.0701 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.6002 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.4109 -DE/DX = 0.0 ! ! A24 A(7,5,8) 110.3331 -DE/DX = 0.0 ! ! A25 A(3,8,5) 110.0662 -DE/DX = 0.0 ! ! A26 A(3,8,9) 109.3235 -DE/DX = 0.0 ! ! A27 A(3,8,10) 109.0526 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.4143 -DE/DX = 0.0 ! ! A29 A(5,8,10) 110.3313 -DE/DX = 0.0 ! ! A30 A(9,8,10) 107.6025 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.6956 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5835 -DE/DX = 0.0 ! ! A33 A(3,13,19) 113.1885 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.2788 -DE/DX = 0.0 ! ! A35 A(14,13,19) 108.8985 -DE/DX = 0.0 ! ! A36 A(15,13,19) 104.1091 -DE/DX = 0.0 ! ! A37 A(2,15,13) 109.5765 -DE/DX = 0.0 ! ! A38 A(2,15,16) 109.6948 -DE/DX = 0.0 ! ! A39 A(2,15,20) 113.1954 -DE/DX = 0.0 ! ! A40 A(13,15,16) 111.2788 -DE/DX = 0.0 ! ! A41 A(13,15,20) 104.1094 -DE/DX = 0.0 ! ! A42 A(16,15,20) 108.8991 -DE/DX = 0.0 ! ! A43 A(13,19,21) 133.2356 -DE/DX = 0.0 ! ! A44 A(13,19,22) 111.0639 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.6923 -DE/DX = 0.0 ! ! A46 A(15,20,22) 111.0658 -DE/DX = 0.0 ! ! A47 A(15,20,23) 133.2237 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.7026 -DE/DX = 0.0 ! ! A49 A(19,22,20) 109.636 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.554 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 180.0126 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 58.8211 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 121.6969 -DE/DX = 0.0 ! ! D5 D(18,1,2,12) -0.7364 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -121.928 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0309 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 179.2792 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -179.2253 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0849 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 176.4622 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -66.1446 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 55.0282 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -60.0281 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 57.3652 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) 178.538 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 61.4277 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 178.8209 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -60.0062 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -55.8852 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) 66.5536 -DE/DX = 0.0 ! ! D22 D(1,2,15,20) -171.5986 -DE/DX = 0.0 ! ! D23 D(5,2,15,13) 59.6957 -DE/DX = 0.0 ! ! D24 D(5,2,15,16) -177.8656 -DE/DX = 0.0 ! ! D25 D(5,2,15,20) -56.0177 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) -178.5213 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) -56.0826 -DE/DX = 0.0 ! ! D28 D(12,2,15,20) 65.7653 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 57.6043 -DE/DX = 0.0 ! ! D30 D(8,3,4,17) -121.7543 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 180.0301 -DE/DX = 0.0 ! ! D32 D(11,3,4,17) 0.6715 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -58.7716 -DE/DX = 0.0 ! ! D34 D(13,3,4,17) 121.8698 -DE/DX = 0.0 ! ! D35 D(4,3,8,5) -55.0466 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) -176.4865 -DE/DX = 0.0 ! ! D37 D(4,3,8,10) 66.1174 -DE/DX = 0.0 ! ! D38 D(11,3,8,5) -178.5502 -DE/DX = 0.0 ! ! D39 D(11,3,8,9) 60.0099 -DE/DX = 0.0 ! ! D40 D(11,3,8,10) -57.3862 -DE/DX = 0.0 ! ! D41 D(13,3,8,5) 59.9947 -DE/DX = 0.0 ! ! D42 D(13,3,8,9) -61.4452 -DE/DX = 0.0 ! ! D43 D(13,3,8,10) -178.8413 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) -66.5715 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 55.8723 -DE/DX = 0.0 ! ! D46 D(4,3,13,19) 171.5856 -DE/DX = 0.0 ! ! D47 D(8,3,13,14) 177.8568 -DE/DX = 0.0 ! ! D48 D(8,3,13,15) -59.6994 -DE/DX = 0.0 ! ! D49 D(8,3,13,19) 56.0139 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) 56.0734 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 178.5172 -DE/DX = 0.0 ! ! D52 D(11,3,13,19) -65.7695 -DE/DX = 0.0 ! ! D53 D(2,5,8,3) 0.0064 -DE/DX = 0.0 ! ! D54 D(2,5,8,9) 120.7931 -DE/DX = 0.0 ! ! D55 D(2,5,8,10) -120.3894 -DE/DX = 0.0 ! ! D56 D(6,5,8,3) -120.7726 -DE/DX = 0.0 ! ! D57 D(6,5,8,9) 0.0142 -DE/DX = 0.0 ! ! D58 D(6,5,8,10) 118.8317 -DE/DX = 0.0 ! ! D59 D(7,5,8,3) 120.4138 -DE/DX = 0.0 ! ! D60 D(7,5,8,9) -118.7995 -DE/DX = 0.0 ! ! D61 D(7,5,8,10) 0.0181 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) 0.0024 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) -121.4879 -DE/DX = 0.0 ! ! D64 D(3,13,15,20) 121.3631 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) 121.4984 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0082 -DE/DX = 0.0 ! ! D67 D(14,13,15,20) -117.1408 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) -121.3536 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) 117.1562 -DE/DX = 0.0 ! ! D70 D(19,13,15,20) 0.0072 -DE/DX = 0.0 ! ! D71 D(3,13,19,21) 61.4243 -DE/DX = 0.0 ! ! D72 D(3,13,19,22) -119.6908 -DE/DX = 0.0 ! ! D73 D(14,13,19,21) -60.8641 -DE/DX = 0.0 ! ! D74 D(14,13,19,22) 118.0208 -DE/DX = 0.0 ! ! D75 D(15,13,19,21) -179.6518 -DE/DX = 0.0 ! ! D76 D(15,13,19,22) -0.7668 -DE/DX = 0.0 ! ! D77 D(2,15,20,22) 119.6737 -DE/DX = 0.0 ! ! D78 D(2,15,20,23) -61.4198 -DE/DX = 0.0 ! ! D79 D(13,15,20,22) 0.7544 -DE/DX = 0.0 ! ! D80 D(13,15,20,23) 179.6608 -DE/DX = 0.0 ! ! D81 D(16,15,20,22) -118.0338 -DE/DX = 0.0 ! ! D82 D(16,15,20,23) 60.8727 -DE/DX = 0.0 ! ! D83 D(13,19,22,20) 1.2828 -DE/DX = 0.0 ! ! D84 D(21,19,22,20) -179.6186 -DE/DX = 0.0 ! ! D85 D(15,20,22,19) -1.2778 -DE/DX = 0.0 ! ! D86 D(23,20,22,19) 179.6066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310696 0.384162 0.009768 2 6 0 1.192244 0.448350 -0.000422 3 6 0 0.034441 2.752685 -0.006676 4 6 0 -0.914146 1.585161 0.006122 5 6 0 1.611275 1.245083 -1.243911 6 1 0 2.725236 1.367444 -1.247784 7 1 0 1.331190 0.666593 -2.160111 8 6 0 0.926386 2.608017 -1.247661 9 1 0 1.689314 3.428851 -1.253716 10 1 0 0.296822 2.724320 -2.165637 11 1 0 -0.495103 3.737489 -0.008914 12 1 0 1.666293 -0.564342 0.002651 13 6 0 0.911701 2.620691 1.247372 14 1 0 0.283271 2.762747 2.164715 15 6 0 1.607257 1.236323 1.251180 16 1 0 1.343995 0.651306 2.170440 17 1 0 -1.992488 1.764174 0.000903 18 1 0 -0.810671 -0.587902 0.006734 19 6 0 2.055364 3.607602 1.279980 20 6 0 3.081654 1.564989 1.285783 21 8 0 2.107251 4.826246 1.296341 22 8 0 3.287758 2.947712 1.318674 23 8 0 4.090227 0.879077 1.307313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504344 0.000000 3 C 2.393593 2.578857 0.000000 4 C 1.344085 2.393587 1.504358 0.000000 5 C 2.450890 1.535134 2.507991 2.838307 0.000000 6 H 3.430038 2.179613 3.271027 3.855487 1.120668 7 H 2.735677 2.175131 3.266592 3.252364 1.119161 8 C 2.838490 2.508076 1.535103 2.450666 1.525345 9 H 3.855717 3.271270 2.179660 3.429925 2.185184 10 H 3.252353 3.266493 2.175032 2.735081 2.183005 11 H 3.358445 3.696707 1.118151 2.192792 3.489145 12 H 2.192759 1.118158 3.696714 3.358428 2.197945 13 C 2.833369 2.520864 1.536113 2.438594 2.930561 14 H 3.264086 3.297041 2.185625 2.734966 3.960509 15 C 2.438406 1.536113 2.520973 2.833607 2.495109 16 H 2.734570 2.185603 3.297052 3.264285 3.475888 17 H 2.175531 3.445853 2.255139 1.093112 3.847872 18 H 1.093112 2.255113 3.445855 2.175526 3.284778 19 C 4.195502 3.516429 2.543717 3.811951 3.485504 20 C 3.811903 2.543831 3.516615 4.195755 2.943417 21 O 5.218605 4.656694 3.208434 4.614990 4.418551 22 O 4.608025 3.518238 3.518332 4.608181 3.503767 23 O 4.614833 3.208427 4.656863 5.218755 3.576018 6 7 8 9 10 6 H 0.000000 7 H 1.807455 0.000000 8 C 2.185150 2.183016 0.000000 9 H 2.307069 2.929142 1.120653 0.000000 10 H 2.929294 2.303083 1.119177 1.807484 0.000000 11 H 4.185988 4.170539 2.197916 2.533075 2.510998 12 H 2.533130 2.510982 3.489212 4.186236 4.170398 13 C 3.329465 3.950368 2.495108 2.741030 3.469502 14 H 4.422128 4.918955 3.475896 3.755839 4.330544 15 C 2.740782 3.469540 2.930757 3.329927 3.950445 16 H 3.755654 4.330597 3.960622 4.422538 4.918895 17 H 4.896277 4.113575 3.284936 4.230943 3.294953 18 H 4.230819 3.294927 3.847697 4.896219 4.112974 19 C 3.443345 4.583469 2.943252 2.566235 3.967989 20 C 2.566129 3.968050 3.485890 3.444074 4.583846 21 O 4.337947 5.463702 3.575882 2.937716 4.436332 22 O 3.066004 4.597130 3.503933 3.066547 4.597394 23 O 2.937724 4.436266 4.418938 4.338732 5.464085 11 12 13 14 15 11 H 0.000000 12 H 4.814303 0.000000 13 C 2.191937 3.501881 0.000000 14 H 2.506123 4.201999 1.120993 0.000000 15 C 3.501940 2.191963 1.549286 2.217534 0.000000 16 H 4.201950 2.506189 2.217523 2.362911 1.120978 17 H 2.477141 4.336895 3.274388 3.295194 3.847074 18 H 4.336915 2.477079 3.847183 4.132849 3.274572 19 C 2.860594 4.380418 1.510967 2.153335 2.413419 20 C 4.380546 2.860721 2.413437 3.168295 1.510981 21 O 3.108268 5.561161 2.509225 2.887734 3.624855 22 O 4.086108 4.086023 2.399515 3.126811 2.399477 23 O 5.561315 3.108225 3.624891 4.333159 2.509166 16 17 18 19 20 16 H 0.000000 17 H 4.132491 0.000000 18 H 3.295428 2.632297 0.000000 19 C 3.168382 4.628106 5.238088 0.000000 20 C 2.153345 5.238082 4.628293 2.285951 0.000000 21 O 4.333212 5.278475 6.284135 1.219857 3.403728 22 O 3.126851 5.569405 5.569459 1.398481 1.398385 23 O 2.887673 6.284069 5.278478 3.403860 1.219901 21 22 23 21 O 0.000000 22 O 2.218780 0.000000 23 O 4.417290 2.218858 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 -2.342735 0.672315 -0.660510 2 6 0 -1.122799 1.289501 -0.032904 3 6 0 -1.123063 -1.289356 -0.033184 4 6 0 -2.343057 -0.671769 -0.660317 5 6 0 -1.027809 0.762528 1.405814 6 1 0 -0.091899 1.153159 1.882655 7 1 0 -1.895825 1.151494 1.995538 8 6 0 -1.028059 -0.762816 1.405659 9 1 0 -0.092429 -1.153910 1.882635 10 1 0 -1.896412 -1.151589 1.995045 11 1 0 -1.150684 -2.407071 -0.047690 12 1 0 -1.150272 2.407232 -0.047084 13 6 0 0.087727 -0.774555 -0.826033 14 1 0 0.056257 -1.181288 -1.870160 15 6 0 0.087898 0.774731 -0.825915 16 1 0 0.056369 1.181624 -1.869963 17 1 0 -3.133540 -1.315747 -1.054427 18 1 0 -3.133498 1.316550 -1.053637 19 6 0 1.411158 -1.143075 -0.196950 20 6 0 1.411500 1.142876 -0.196937 21 8 0 1.949615 -2.208740 0.052999 22 8 0 2.146330 -0.000153 0.133202 23 8 0 1.949976 2.208550 0.053142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962338 0.9031497 0.6743912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59342 -1.48294 -1.45386 -1.37369 -1.21543 Alpha occ. eigenvalues -- -1.21098 -1.17973 -0.97501 -0.90161 -0.87238 Alpha occ. eigenvalues -- -0.84118 -0.79483 -0.69155 -0.68124 -0.66653 Alpha occ. eigenvalues -- -0.66010 -0.63041 -0.59975 -0.58577 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54984 -0.53138 -0.51675 -0.51226 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05510 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163567 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066962 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066980 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163542 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164489 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902764 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901352 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.164492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902757 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901355 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877488 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.136876 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857641 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857643 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854442 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694786 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694796 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254928 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.249316 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254989 Mulliken atomic charges: 1 1 C -0.163567 2 C -0.066962 3 C -0.066980 4 C -0.163542 5 C -0.164489 6 H 0.097236 7 H 0.098648 8 C -0.164492 9 H 0.097243 10 H 0.098645 11 H 0.122508 12 H 0.122512 13 C -0.136876 14 H 0.142359 15 C -0.136899 16 H 0.142357 17 H 0.145555 18 H 0.145558 19 C 0.305214 20 C 0.305204 21 O -0.254928 22 O -0.249316 23 O -0.254989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018008 2 C 0.055551 3 C 0.055528 4 C -0.017987 5 C 0.031395 8 C 0.031396 13 C 0.005483 15 C 0.005458 19 C 0.305214 20 C 0.305204 21 O -0.254928 22 O -0.249316 23 O -0.254989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9904 Y= -0.0005 Z= -1.6551 Tot= 5.2577 N-N= 4.753734499839D+02 E-N=-8.523572275537D+02 KE=-4.740250519159D+01 1|1|UNPC-CHWS-274|FOpt|RAM1|ZDO|C10H10O3|CIF110|14-Mar-2013|0||# opt f req am1 geom=connectivity||Exo adduct optim freq||0,1|C,-0.3106956433, 0.3841623102,0.0097675845|C,1.1922435111,0.4483504751,-0.0004216272|C, 0.0344409224,2.7526847497,-0.006675501|C,-0.9141458145,1.5851610601,0. 0061223793|C,1.6112748234,1.2450829331,-1.2439107734|H,2.7252358136,1. 3674442678,-1.2477840446|H,1.331190462,0.6665928897,-2.1601108834|C,0. 926385785,2.6080169303,-1.2476614483|H,1.689314008,3.4288505755,-1.253 7164029|H,0.2968216408,2.7243202058,-2.1656373668|H,-0.4951032086,3.73 7488709,-0.0089137006|H,1.6662927457,-0.5643418015,0.0026507775|C,0.91 17013828,2.6206908275,1.2473716362|H,0.283270729,2.7627468335,2.164715 3538|C,1.6072573538,1.2363231693,1.2511795941|H,1.3439952691,0.6513063 24,2.1704398425|H,-1.9924875363,1.7641740541,0.000903486|H,-0.81067051 94,-0.5879022295,0.0067338372|C,2.0553636531,3.6076020486,1.2799802875 |C,3.081654269,1.5649892855,1.2857828792|O,2.1072510583,4.8262456138,1 .2963408694|O,3.2877584013,2.9477115432,1.3186736428|O,4.0902272135,0. 8790774753,1.307312698||Version=EM64W-G09RevC.01|State=1-A|HF=-0.15990 93|RMSD=2.458e-009|RMSF=2.880e-005|Dipole=-1.8284616,-0.9189918,-0.301 6693|PG=C01 [X(C10H10O3)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:30:09 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\exo_adduct_optim_freq.chk --------------------- Exo adduct optim freq --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3106956433,0.3841623102,0.0097675845 C,0,1.1922435111,0.4483504751,-0.0004216272 C,0,0.0344409224,2.7526847497,-0.006675501 C,0,-0.9141458145,1.5851610601,0.0061223793 C,0,1.6112748234,1.2450829331,-1.2439107734 H,0,2.7252358136,1.3674442678,-1.2477840446 H,0,1.331190462,0.6665928897,-2.1601108834 C,0,0.926385785,2.6080169303,-1.2476614483 H,0,1.689314008,3.4288505755,-1.2537164029 H,0,0.2968216408,2.7243202058,-2.1656373668 H,0,-0.4951032086,3.737488709,-0.0089137006 H,0,1.6662927457,-0.5643418015,0.0026507775 C,0,0.9117013828,2.6206908275,1.2473716362 H,0,0.283270729,2.7627468335,2.1647153538 C,0,1.6072573538,1.2363231693,1.2511795941 H,0,1.3439952691,0.651306324,2.1704398425 H,0,-1.9924875363,1.7641740541,0.000903486 H,0,-0.8106705194,-0.5879022295,0.0067338372 C,0,2.0553636531,3.6076020486,1.2799802875 C,0,3.081654269,1.5649892855,1.2857828792 O,0,2.1072510583,4.8262456138,1.2963408694 O,0,3.2877584013,2.9477115432,1.3186736428 O,0,4.0902272135,0.8790774753,1.307312698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5351 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1182 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5361 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5044 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5351 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1182 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5361 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.5253 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1207 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1192 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.121 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.5493 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.511 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.121 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.511 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2199 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.3985 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3984 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2302 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 119.6621 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 126.1029 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 107.4779 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.6373 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 106.6359 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 110.8884 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 108.664 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 110.353 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 107.4644 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.6395 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 106.647 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 110.8887 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 108.6656 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.3514 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2298 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 126.1034 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 119.6633 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 109.317 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.059 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 110.0701 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.6002 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 110.4109 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 110.3331 calculate D2E/DX2 analytically ! ! A25 A(3,8,5) 110.0662 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 109.3235 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 109.0526 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 110.4143 calculate D2E/DX2 analytically ! ! A29 A(5,8,10) 110.3313 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 107.6025 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.6956 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5835 calculate D2E/DX2 analytically ! ! A33 A(3,13,19) 113.1885 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 111.2788 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 108.8985 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 104.1091 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 109.5765 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 109.6948 calculate D2E/DX2 analytically ! ! A39 A(2,15,20) 113.1954 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 111.2788 calculate D2E/DX2 analytically ! ! A41 A(13,15,20) 104.1094 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 108.8991 calculate D2E/DX2 analytically ! ! A43 A(13,19,21) 133.2356 calculate D2E/DX2 analytically ! ! A44 A(13,19,22) 111.0639 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 115.6923 calculate D2E/DX2 analytically ! ! A46 A(15,20,22) 111.0658 calculate D2E/DX2 analytically ! ! A47 A(15,20,23) 133.2237 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.7026 calculate D2E/DX2 analytically ! ! A49 A(19,22,20) 109.636 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -57.554 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.9874 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 58.8211 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,5) 121.6969 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,12) -0.7364 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -121.928 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0309 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 179.2792 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -179.2253 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) 0.0849 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 176.4622 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -66.1446 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 55.0282 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,6) -60.0281 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,7) 57.3652 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,8) 178.538 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) 61.4277 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,7) 178.8209 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,8) -60.0062 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -55.8852 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) 66.5536 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,20) -171.5986 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,13) 59.6957 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,16) -177.8656 calculate D2E/DX2 analytically ! ! D25 D(5,2,15,20) -56.0177 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) -178.5213 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) -56.0826 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,20) 65.7653 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 57.6043 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,17) -121.7543 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.9699 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,17) 0.6715 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -58.7716 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,17) 121.8698 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,5) -55.0466 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,9) -176.4865 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,10) 66.1174 calculate D2E/DX2 analytically ! ! D38 D(11,3,8,5) -178.5502 calculate D2E/DX2 analytically ! ! D39 D(11,3,8,9) 60.0099 calculate D2E/DX2 analytically ! ! D40 D(11,3,8,10) -57.3862 calculate D2E/DX2 analytically ! ! D41 D(13,3,8,5) 59.9947 calculate D2E/DX2 analytically ! ! D42 D(13,3,8,9) -61.4452 calculate D2E/DX2 analytically ! ! D43 D(13,3,8,10) -178.8413 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) -66.5715 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) 55.8723 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,19) 171.5856 calculate D2E/DX2 analytically ! ! D47 D(8,3,13,14) 177.8568 calculate D2E/DX2 analytically ! ! D48 D(8,3,13,15) -59.6994 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,19) 56.0139 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) 56.0734 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 178.5172 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,19) -65.7695 calculate D2E/DX2 analytically ! ! D53 D(2,5,8,3) 0.0064 calculate D2E/DX2 analytically ! ! D54 D(2,5,8,9) 120.7931 calculate D2E/DX2 analytically ! ! D55 D(2,5,8,10) -120.3894 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,3) -120.7726 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,9) 0.0142 calculate D2E/DX2 analytically ! ! D58 D(6,5,8,10) 118.8317 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,3) 120.4138 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,9) -118.7995 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,10) 0.0181 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) 0.0024 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) -121.4879 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,20) 121.3631 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) 121.4984 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) 0.0082 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,20) -117.1408 calculate D2E/DX2 analytically ! ! D68 D(19,13,15,2) -121.3536 calculate D2E/DX2 analytically ! ! D69 D(19,13,15,16) 117.1562 calculate D2E/DX2 analytically ! ! D70 D(19,13,15,20) 0.0072 calculate D2E/DX2 analytically ! ! D71 D(3,13,19,21) 61.4243 calculate D2E/DX2 analytically ! ! D72 D(3,13,19,22) -119.6908 calculate D2E/DX2 analytically ! ! D73 D(14,13,19,21) -60.8641 calculate D2E/DX2 analytically ! ! D74 D(14,13,19,22) 118.0208 calculate D2E/DX2 analytically ! ! D75 D(15,13,19,21) -179.6518 calculate D2E/DX2 analytically ! ! D76 D(15,13,19,22) -0.7668 calculate D2E/DX2 analytically ! ! D77 D(2,15,20,22) 119.6737 calculate D2E/DX2 analytically ! ! D78 D(2,15,20,23) -61.4198 calculate D2E/DX2 analytically ! ! D79 D(13,15,20,22) 0.7544 calculate D2E/DX2 analytically ! ! D80 D(13,15,20,23) 179.6608 calculate D2E/DX2 analytically ! ! D81 D(16,15,20,22) -118.0338 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,23) 60.8727 calculate D2E/DX2 analytically ! ! D83 D(13,19,22,20) 1.2828 calculate D2E/DX2 analytically ! ! D84 D(21,19,22,20) -179.6186 calculate D2E/DX2 analytically ! ! D85 D(15,20,22,19) -1.2778 calculate D2E/DX2 analytically ! ! D86 D(23,20,22,19) 179.6066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310696 0.384162 0.009768 2 6 0 1.192244 0.448350 -0.000422 3 6 0 0.034441 2.752685 -0.006676 4 6 0 -0.914146 1.585161 0.006122 5 6 0 1.611275 1.245083 -1.243911 6 1 0 2.725236 1.367444 -1.247784 7 1 0 1.331190 0.666593 -2.160111 8 6 0 0.926386 2.608017 -1.247661 9 1 0 1.689314 3.428851 -1.253716 10 1 0 0.296822 2.724320 -2.165637 11 1 0 -0.495103 3.737489 -0.008914 12 1 0 1.666293 -0.564342 0.002651 13 6 0 0.911701 2.620691 1.247372 14 1 0 0.283271 2.762747 2.164715 15 6 0 1.607257 1.236323 1.251180 16 1 0 1.343995 0.651306 2.170440 17 1 0 -1.992488 1.764174 0.000903 18 1 0 -0.810671 -0.587902 0.006734 19 6 0 2.055364 3.607602 1.279980 20 6 0 3.081654 1.564989 1.285783 21 8 0 2.107251 4.826246 1.296341 22 8 0 3.287758 2.947712 1.318674 23 8 0 4.090227 0.879077 1.307313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504344 0.000000 3 C 2.393593 2.578857 0.000000 4 C 1.344085 2.393587 1.504358 0.000000 5 C 2.450890 1.535134 2.507991 2.838307 0.000000 6 H 3.430038 2.179613 3.271027 3.855487 1.120668 7 H 2.735677 2.175131 3.266592 3.252364 1.119161 8 C 2.838490 2.508076 1.535103 2.450666 1.525345 9 H 3.855717 3.271270 2.179660 3.429925 2.185184 10 H 3.252353 3.266493 2.175032 2.735081 2.183005 11 H 3.358445 3.696707 1.118151 2.192792 3.489145 12 H 2.192759 1.118158 3.696714 3.358428 2.197945 13 C 2.833369 2.520864 1.536113 2.438594 2.930561 14 H 3.264086 3.297041 2.185625 2.734966 3.960509 15 C 2.438406 1.536113 2.520973 2.833607 2.495109 16 H 2.734570 2.185603 3.297052 3.264285 3.475888 17 H 2.175531 3.445853 2.255139 1.093112 3.847872 18 H 1.093112 2.255113 3.445855 2.175526 3.284778 19 C 4.195502 3.516429 2.543717 3.811951 3.485504 20 C 3.811903 2.543831 3.516615 4.195755 2.943417 21 O 5.218605 4.656694 3.208434 4.614990 4.418551 22 O 4.608025 3.518238 3.518332 4.608181 3.503767 23 O 4.614833 3.208427 4.656863 5.218755 3.576018 6 7 8 9 10 6 H 0.000000 7 H 1.807455 0.000000 8 C 2.185150 2.183016 0.000000 9 H 2.307069 2.929142 1.120653 0.000000 10 H 2.929294 2.303083 1.119177 1.807484 0.000000 11 H 4.185988 4.170539 2.197916 2.533075 2.510998 12 H 2.533130 2.510982 3.489212 4.186236 4.170398 13 C 3.329465 3.950368 2.495108 2.741030 3.469502 14 H 4.422128 4.918955 3.475896 3.755839 4.330544 15 C 2.740782 3.469540 2.930757 3.329927 3.950445 16 H 3.755654 4.330597 3.960622 4.422538 4.918895 17 H 4.896277 4.113575 3.284936 4.230943 3.294953 18 H 4.230819 3.294927 3.847697 4.896219 4.112974 19 C 3.443345 4.583469 2.943252 2.566235 3.967989 20 C 2.566129 3.968050 3.485890 3.444074 4.583846 21 O 4.337947 5.463702 3.575882 2.937716 4.436332 22 O 3.066004 4.597130 3.503933 3.066547 4.597394 23 O 2.937724 4.436266 4.418938 4.338732 5.464085 11 12 13 14 15 11 H 0.000000 12 H 4.814303 0.000000 13 C 2.191937 3.501881 0.000000 14 H 2.506123 4.201999 1.120993 0.000000 15 C 3.501940 2.191963 1.549286 2.217534 0.000000 16 H 4.201950 2.506189 2.217523 2.362911 1.120978 17 H 2.477141 4.336895 3.274388 3.295194 3.847074 18 H 4.336915 2.477079 3.847183 4.132849 3.274572 19 C 2.860594 4.380418 1.510967 2.153335 2.413419 20 C 4.380546 2.860721 2.413437 3.168295 1.510981 21 O 3.108268 5.561161 2.509225 2.887734 3.624855 22 O 4.086108 4.086023 2.399515 3.126811 2.399477 23 O 5.561315 3.108225 3.624891 4.333159 2.509166 16 17 18 19 20 16 H 0.000000 17 H 4.132491 0.000000 18 H 3.295428 2.632297 0.000000 19 C 3.168382 4.628106 5.238088 0.000000 20 C 2.153345 5.238082 4.628293 2.285951 0.000000 21 O 4.333212 5.278475 6.284135 1.219857 3.403728 22 O 3.126851 5.569405 5.569459 1.398481 1.398385 23 O 2.887673 6.284069 5.278478 3.403860 1.219901 21 22 23 21 O 0.000000 22 O 2.218780 0.000000 23 O 4.417290 2.218858 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 -2.342735 0.672315 -0.660510 2 6 0 -1.122799 1.289501 -0.032904 3 6 0 -1.123063 -1.289356 -0.033184 4 6 0 -2.343057 -0.671769 -0.660317 5 6 0 -1.027809 0.762528 1.405814 6 1 0 -0.091899 1.153159 1.882655 7 1 0 -1.895825 1.151494 1.995538 8 6 0 -1.028059 -0.762816 1.405659 9 1 0 -0.092429 -1.153910 1.882635 10 1 0 -1.896412 -1.151589 1.995045 11 1 0 -1.150684 -2.407071 -0.047690 12 1 0 -1.150272 2.407232 -0.047084 13 6 0 0.087727 -0.774555 -0.826033 14 1 0 0.056257 -1.181288 -1.870160 15 6 0 0.087898 0.774731 -0.825915 16 1 0 0.056369 1.181624 -1.869963 17 1 0 -3.133540 -1.315747 -1.054427 18 1 0 -3.133498 1.316550 -1.053637 19 6 0 1.411158 -1.143075 -0.196950 20 6 0 1.411500 1.142876 -0.196937 21 8 0 1.949615 -2.208740 0.052999 22 8 0 2.146330 -0.000153 0.133202 23 8 0 1.949976 2.208550 0.053142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962338 0.9031497 0.6743912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3734499839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\exo_adduct_optim_freq.chk 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909309655 A.U. after 2 cycles Convg = 0.3120D-09 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59342 -1.48294 -1.45386 -1.37369 -1.21543 Alpha occ. eigenvalues -- -1.21098 -1.17973 -0.97501 -0.90161 -0.87238 Alpha occ. eigenvalues -- -0.84118 -0.79483 -0.69155 -0.68124 -0.66653 Alpha occ. eigenvalues -- -0.66010 -0.63041 -0.59975 -0.58577 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54984 -0.53138 -0.51675 -0.51226 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05510 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163567 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066962 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066980 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163542 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164489 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902764 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.901352 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.164492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902757 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901355 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877488 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.136876 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857641 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857643 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854442 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694786 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694796 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254928 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.249316 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254989 Mulliken atomic charges: 1 1 C -0.163567 2 C -0.066962 3 C -0.066980 4 C -0.163542 5 C -0.164489 6 H 0.097236 7 H 0.098648 8 C -0.164492 9 H 0.097243 10 H 0.098645 11 H 0.122508 12 H 0.122512 13 C -0.136876 14 H 0.142359 15 C -0.136899 16 H 0.142357 17 H 0.145555 18 H 0.145558 19 C 0.305214 20 C 0.305204 21 O -0.254928 22 O -0.249316 23 O -0.254989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018008 2 C 0.055551 3 C 0.055528 4 C -0.017987 5 C 0.031395 8 C 0.031396 13 C 0.005483 15 C 0.005458 19 C 0.305214 20 C 0.305204 21 O -0.254928 22 O -0.249316 23 O -0.254989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149223 2 C 0.035782 3 C 0.035740 4 C -0.149162 5 C -0.061435 6 H 0.041472 7 H 0.046324 8 C -0.061431 9 H 0.041474 10 H 0.046327 11 H 0.064851 12 H 0.064855 13 C -0.163143 14 H 0.091408 15 C -0.163156 16 H 0.091418 17 H 0.129787 18 H 0.129791 19 C 1.132277 20 C 1.132273 21 O -0.714153 22 O -0.907871 23 O -0.714187 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019431 2 C 0.100637 3 C 0.100590 4 C -0.019374 5 C 0.026361 6 H 0.000000 7 H 0.000000 8 C 0.026370 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.071735 14 H 0.000000 15 C -0.071738 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 1.132277 20 C 1.132273 21 O -0.714153 22 O -0.907871 23 O -0.714187 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9904 Y= -0.0005 Z= -1.6551 Tot= 5.2577 N-N= 4.753734499839D+02 E-N=-8.523572275463D+02 KE=-4.740250519245D+01 Exact polarizability: 81.397 0.005 110.529 10.207 -0.002 56.695 Approx polarizability: 55.286 0.006 94.378 8.917 -0.004 39.338 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6160 -2.2275 -0.2565 -0.0027 0.1138 1.5370 Low frequencies --- 70.6655 148.5658 168.7536 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 70.6654 148.5658 168.7536 Red. masses -- 5.1773 11.0120 6.0630 Frc consts -- 0.0152 0.1432 0.1017 IR Inten -- 0.1457 4.1071 1.9500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 2 6 -0.03 0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 3 6 0.03 0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 4 6 0.01 -0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 5 6 -0.07 0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 6 1 -0.13 0.32 -0.05 -0.21 -0.01 0.14 0.30 0.00 -0.20 7 1 -0.14 0.17 -0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 8 6 0.07 0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 9 1 0.13 0.32 0.05 -0.21 0.01 0.14 0.30 0.00 -0.20 10 1 0.14 0.17 0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 11 1 0.06 0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 12 1 -0.06 0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 13 6 -0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 14 1 -0.12 -0.06 0.03 0.00 0.01 0.11 0.03 -0.03 -0.13 15 6 0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 16 1 0.12 -0.06 -0.03 0.00 -0.02 0.11 0.03 0.03 -0.13 17 1 0.01 -0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 18 1 -0.01 -0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 19 6 0.03 -0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 20 6 -0.03 -0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 21 8 0.08 -0.06 -0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 22 8 0.00 -0.06 0.00 -0.13 0.00 0.39 -0.22 0.00 0.35 23 8 -0.08 -0.06 0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 4 5 6 A A A Frequencies -- 195.7422 267.1211 343.3430 Red. masses -- 3.1487 2.4080 5.6537 Frc consts -- 0.0711 0.1012 0.3927 IR Inten -- 1.4245 0.6783 11.1274 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.03 0.02 0.12 -0.01 -0.20 0.00 0.12 2 6 0.07 0.00 -0.01 0.05 0.02 0.03 -0.07 0.00 -0.11 3 6 -0.07 0.00 0.01 -0.05 0.02 -0.03 -0.07 0.00 -0.11 4 6 -0.02 0.08 -0.03 -0.02 0.12 0.01 -0.20 0.00 0.12 5 6 0.16 -0.01 -0.01 -0.13 -0.02 0.02 -0.03 0.00 -0.11 6 1 0.32 -0.20 -0.16 -0.32 0.14 0.24 -0.02 0.00 -0.13 7 1 0.34 0.19 0.11 -0.35 -0.21 -0.16 -0.02 0.00 -0.08 8 6 -0.16 -0.01 0.01 0.13 -0.02 -0.02 -0.03 0.00 -0.11 9 1 -0.32 -0.20 0.16 0.32 0.13 -0.24 -0.02 0.00 -0.13 10 1 -0.34 0.19 -0.11 0.35 -0.21 0.16 -0.02 0.00 -0.08 11 1 -0.16 0.00 0.01 -0.17 0.02 -0.05 -0.09 0.00 -0.15 12 1 0.16 0.00 -0.01 0.17 0.02 0.05 -0.09 0.00 -0.15 13 6 0.00 -0.09 0.06 0.00 -0.07 0.00 -0.01 -0.01 -0.03 14 1 0.02 -0.16 0.08 0.03 -0.09 0.01 0.06 0.01 -0.04 15 6 0.00 -0.09 -0.06 0.00 -0.07 0.00 -0.01 0.01 -0.03 16 1 -0.02 -0.16 -0.08 -0.03 -0.09 -0.01 0.06 -0.01 -0.04 17 1 -0.05 0.13 -0.06 -0.06 0.17 0.01 -0.33 0.00 0.39 18 1 0.05 0.13 0.06 0.06 0.17 -0.01 -0.33 0.00 0.39 19 6 0.03 -0.02 0.04 0.02 -0.04 0.02 0.01 -0.01 0.01 20 6 -0.03 -0.02 -0.04 -0.02 -0.04 -0.02 0.01 0.01 0.01 21 8 0.17 0.02 -0.05 0.11 0.00 0.03 0.26 0.13 0.10 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 8 -0.17 0.02 0.05 -0.11 0.00 -0.03 0.26 -0.13 0.10 7 8 9 A A A Frequencies -- 386.4637 404.8379 451.0444 Red. masses -- 3.5935 2.8589 4.6314 Frc consts -- 0.3162 0.2761 0.5551 IR Inten -- 0.1002 5.9682 9.2197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.19 -0.02 0.00 0.14 0.13 0.00 0.04 2 6 -0.08 0.05 0.07 0.08 0.00 -0.06 0.12 0.00 0.07 3 6 0.08 0.05 -0.07 0.08 0.00 -0.06 0.12 0.00 0.07 4 6 0.12 -0.01 -0.19 -0.02 0.00 0.14 0.13 0.00 0.04 5 6 0.00 0.14 0.06 -0.11 0.00 -0.04 -0.10 0.00 0.09 6 1 0.02 0.13 0.02 -0.22 0.02 0.14 -0.23 0.02 0.30 7 1 0.04 0.12 0.14 -0.25 -0.01 -0.22 -0.26 -0.02 -0.13 8 6 0.00 0.14 -0.06 -0.11 0.00 -0.04 -0.10 0.00 0.09 9 1 -0.02 0.13 -0.02 -0.22 -0.02 0.14 -0.23 -0.02 0.30 10 1 -0.04 0.12 -0.14 -0.25 0.01 -0.22 -0.26 0.02 -0.13 11 1 0.07 0.04 0.05 0.13 0.00 -0.10 0.16 0.00 0.11 12 1 -0.07 0.04 -0.05 0.13 0.00 -0.10 0.16 0.00 0.11 13 6 0.07 -0.02 -0.06 0.08 0.02 -0.04 -0.02 -0.01 -0.16 14 1 0.09 0.04 -0.08 0.11 0.00 -0.04 -0.20 -0.03 -0.14 15 6 -0.07 -0.02 0.06 0.08 -0.02 -0.04 -0.02 0.01 -0.16 16 1 -0.09 0.04 0.08 0.11 0.00 -0.04 -0.20 0.03 -0.14 17 1 0.29 -0.04 -0.47 -0.16 0.00 0.42 0.16 0.00 0.00 18 1 -0.29 -0.04 0.47 -0.16 0.00 0.42 0.16 0.00 0.00 19 6 0.05 -0.07 -0.04 0.07 0.01 0.00 -0.04 -0.01 -0.17 20 6 -0.05 -0.07 0.04 0.07 -0.01 0.00 -0.04 0.01 -0.17 21 8 0.05 -0.06 0.05 -0.09 -0.07 -0.03 0.06 0.10 0.08 22 8 0.00 -0.05 0.00 0.09 0.00 0.05 -0.19 0.00 0.02 23 8 -0.05 -0.06 -0.05 -0.09 0.07 -0.03 0.06 -0.10 0.08 10 11 12 A A A Frequencies -- 504.3054 585.6833 629.4422 Red. masses -- 3.7716 4.3104 4.7702 Frc consts -- 0.5651 0.8712 1.1135 IR Inten -- 6.0195 7.6563 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.13 0.08 -0.10 0.12 0.13 -0.13 -0.01 2 6 0.05 -0.03 -0.03 0.16 -0.09 -0.01 0.02 0.00 0.14 3 6 -0.05 -0.03 0.03 -0.16 -0.09 0.01 -0.02 0.00 -0.14 4 6 0.05 -0.01 -0.13 -0.08 -0.10 -0.12 -0.13 -0.13 0.01 5 6 -0.03 -0.01 -0.02 0.02 0.07 0.03 0.00 0.12 0.15 6 1 -0.11 0.05 0.09 -0.08 0.09 0.20 -0.01 0.08 0.21 7 1 -0.14 -0.05 -0.15 -0.10 0.09 -0.15 0.00 0.06 0.18 8 6 0.03 -0.01 0.02 -0.02 0.07 -0.03 0.00 0.12 -0.15 9 1 0.11 0.05 -0.09 0.08 0.09 -0.20 0.01 0.08 -0.21 10 1 0.14 -0.05 0.15 0.10 0.09 0.15 0.00 0.06 -0.18 11 1 -0.09 -0.03 0.05 -0.15 -0.08 0.14 0.13 0.00 -0.08 12 1 0.09 -0.03 -0.05 0.15 -0.08 -0.14 -0.13 0.00 0.08 13 6 0.01 -0.05 0.13 -0.13 -0.06 -0.06 0.00 0.08 -0.01 14 1 0.14 -0.23 0.19 -0.29 -0.01 -0.07 0.26 0.14 -0.03 15 6 -0.01 -0.05 -0.13 0.13 -0.06 0.06 0.00 0.08 0.01 16 1 -0.14 -0.23 -0.19 0.29 -0.01 0.07 -0.26 0.14 0.03 17 1 0.17 0.02 -0.40 -0.07 0.02 -0.34 -0.28 -0.06 0.23 18 1 -0.17 0.02 0.40 0.07 0.02 0.34 0.28 -0.06 -0.23 19 6 -0.02 0.09 0.19 -0.11 0.02 -0.14 -0.12 -0.04 0.22 20 6 0.02 0.09 -0.19 0.11 0.02 0.14 0.12 -0.04 -0.22 21 8 -0.10 -0.02 -0.11 -0.01 0.13 0.02 0.07 -0.01 -0.04 22 8 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 23 8 0.10 -0.02 0.11 0.01 0.13 -0.02 -0.07 -0.01 0.04 13 14 15 A A A Frequencies -- 651.6438 652.7485 692.2948 Red. masses -- 4.8616 7.2645 12.0572 Frc consts -- 1.2163 1.8237 3.4047 IR Inten -- 5.6291 10.3187 1.7086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.05 -0.19 0.00 -0.08 0.08 0.00 0.03 2 6 -0.01 0.06 -0.10 -0.08 -0.22 0.05 0.03 0.09 0.00 3 6 0.01 0.06 0.09 -0.08 0.22 0.05 0.03 -0.09 0.00 4 6 0.07 0.00 -0.05 -0.19 0.00 -0.08 0.08 0.00 0.03 5 6 -0.01 -0.10 -0.12 -0.02 -0.02 0.13 0.01 0.01 -0.04 6 1 -0.03 -0.06 -0.12 0.08 -0.01 -0.07 -0.06 0.02 0.07 7 1 -0.06 -0.10 -0.19 0.10 0.09 0.23 -0.07 -0.06 -0.10 8 6 0.01 -0.10 0.12 -0.02 0.02 0.14 0.01 -0.01 -0.04 9 1 0.03 -0.06 0.12 0.08 0.01 -0.06 -0.06 -0.02 0.07 10 1 0.05 -0.10 0.18 0.11 -0.10 0.23 -0.07 0.06 -0.10 11 1 0.13 0.05 -0.04 -0.09 0.21 0.06 0.09 -0.09 -0.01 12 1 -0.13 0.06 0.04 -0.09 -0.21 0.07 0.09 0.09 -0.01 13 6 -0.09 0.20 0.07 0.04 0.04 -0.08 -0.10 0.06 -0.05 14 1 -0.18 0.25 0.04 -0.18 -0.08 -0.02 0.10 -0.12 0.01 15 6 0.09 0.20 -0.07 0.04 -0.04 -0.09 -0.10 -0.06 -0.05 16 1 0.18 0.25 -0.04 -0.17 0.09 -0.03 0.10 0.12 0.01 17 1 0.25 -0.07 -0.29 -0.02 -0.13 -0.20 0.08 0.06 -0.05 18 1 -0.25 -0.07 0.29 -0.03 0.13 -0.19 0.07 -0.06 -0.05 19 6 -0.17 -0.10 0.07 0.20 0.09 -0.22 -0.11 0.36 0.13 20 6 0.17 -0.09 -0.06 0.20 -0.09 -0.23 -0.11 -0.36 0.13 21 8 0.11 0.03 0.02 -0.04 0.04 0.05 -0.10 0.39 -0.09 22 8 0.00 -0.16 0.00 0.18 0.00 0.21 0.33 0.00 0.08 23 8 -0.11 0.03 -0.02 -0.04 -0.04 0.05 -0.10 -0.39 -0.09 16 17 18 A A A Frequencies -- 733.5466 805.1082 826.2539 Red. masses -- 5.1035 5.1751 1.3178 Frc consts -- 1.6180 1.9764 0.5301 IR Inten -- 7.1665 6.6438 26.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.05 0.14 -0.09 0.07 -0.05 0.00 0.06 2 6 -0.06 0.25 0.02 0.11 0.04 -0.01 -0.02 0.02 0.01 3 6 -0.06 -0.25 0.02 -0.11 0.04 0.01 -0.02 -0.02 0.01 4 6 0.08 -0.01 0.05 -0.14 -0.09 -0.07 -0.05 0.00 0.06 5 6 -0.05 0.02 -0.12 0.06 -0.01 -0.02 0.06 0.00 -0.04 6 1 0.11 -0.16 -0.25 -0.09 -0.03 0.27 -0.16 0.20 0.19 7 1 0.12 0.02 0.11 -0.13 0.01 -0.29 -0.19 -0.23 -0.22 8 6 -0.05 -0.02 -0.12 -0.06 -0.01 0.02 0.06 0.00 -0.04 9 1 0.11 0.16 -0.25 0.09 -0.03 -0.27 -0.16 -0.20 0.19 10 1 0.12 -0.02 0.11 0.13 0.01 0.29 -0.19 0.23 -0.22 11 1 -0.11 -0.24 -0.01 0.08 0.04 -0.07 -0.05 -0.02 -0.02 12 1 -0.11 0.24 -0.01 -0.08 0.04 0.07 -0.05 0.02 -0.02 13 6 -0.06 -0.02 0.13 0.03 0.18 0.16 -0.01 0.00 0.00 14 1 -0.24 0.17 0.05 -0.06 0.18 0.15 -0.01 0.01 0.00 15 6 -0.06 0.02 0.13 -0.03 0.18 -0.16 -0.01 0.00 0.00 16 1 -0.24 -0.17 0.05 0.06 0.18 -0.15 -0.01 -0.01 0.00 17 1 -0.04 0.16 0.01 -0.20 0.05 -0.14 0.20 0.00 -0.45 18 1 -0.04 -0.16 0.01 0.20 0.05 0.14 0.20 0.00 -0.45 19 6 0.12 0.02 -0.20 0.22 -0.02 -0.08 0.02 -0.01 -0.01 20 6 0.12 -0.02 -0.20 -0.22 -0.02 0.08 0.02 0.01 -0.01 21 8 -0.03 0.00 0.04 0.02 -0.12 0.05 0.01 -0.02 0.01 22 8 0.03 0.00 0.12 0.00 0.06 0.00 0.02 0.00 0.01 23 8 -0.03 0.00 0.04 -0.02 -0.12 -0.05 0.01 0.02 0.01 19 20 21 A A A Frequencies -- 853.5718 960.9794 971.6288 Red. masses -- 1.5194 2.8254 1.6979 Frc consts -- 0.6522 1.5373 0.9444 IR Inten -- 21.0196 15.3848 0.4707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 2 6 0.00 0.01 0.00 0.08 -0.10 -0.04 -0.01 0.02 0.00 3 6 0.00 -0.01 0.00 0.08 0.10 -0.04 0.01 0.02 0.00 4 6 -0.01 0.00 0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 5 6 -0.08 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 0.03 6 1 0.15 -0.26 -0.20 0.05 -0.09 -0.06 -0.03 -0.04 0.16 7 1 0.17 0.25 0.18 0.04 0.16 -0.10 -0.04 -0.05 -0.04 8 6 -0.08 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.03 9 1 0.15 0.26 -0.20 0.05 0.09 -0.06 0.03 -0.04 -0.16 10 1 0.17 -0.25 0.18 0.04 -0.16 -0.10 0.04 -0.05 0.04 11 1 0.07 -0.01 -0.03 0.30 0.09 -0.27 0.00 0.02 0.01 12 1 0.07 0.01 -0.03 0.30 -0.09 -0.27 0.00 0.02 -0.01 13 6 0.02 0.00 -0.07 0.03 0.10 0.18 -0.01 0.00 0.07 14 1 0.07 -0.07 -0.04 -0.02 0.35 0.06 -0.09 -0.14 0.11 15 6 0.02 0.00 -0.07 0.03 -0.10 0.18 0.01 0.00 -0.07 16 1 0.07 0.07 -0.04 -0.02 -0.35 0.06 0.09 -0.14 -0.11 17 1 0.22 0.02 -0.40 0.18 -0.15 -0.13 -0.18 -0.09 0.59 18 1 0.22 -0.02 -0.40 0.18 0.15 -0.13 0.18 -0.09 -0.59 19 6 -0.01 -0.01 0.04 -0.02 0.02 -0.06 -0.02 0.00 -0.03 20 6 -0.01 0.01 0.04 -0.02 -0.02 -0.06 0.02 0.00 0.03 21 8 0.01 -0.02 0.00 -0.03 0.06 0.00 -0.01 0.02 0.00 22 8 0.01 0.00 -0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 23 8 0.01 0.02 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 22 23 24 A A A Frequencies -- 993.7979 1020.8630 1028.9264 Red. masses -- 1.9631 5.0602 1.5984 Frc consts -- 1.1423 3.1071 0.9970 IR Inten -- 0.7010 0.0739 0.1563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.12 -0.11 0.11 -0.05 0.00 -0.07 2 6 -0.01 0.10 -0.01 0.01 0.30 -0.01 0.02 0.02 0.00 3 6 0.01 0.10 0.01 -0.01 0.30 0.01 -0.02 0.02 0.00 4 6 -0.02 -0.02 0.08 -0.12 -0.11 -0.11 0.05 0.00 0.07 5 6 -0.02 -0.01 0.11 0.00 -0.08 -0.12 0.12 0.00 0.01 6 1 0.02 -0.12 0.12 0.03 -0.19 -0.09 -0.08 -0.12 0.44 7 1 0.04 -0.17 0.29 -0.04 -0.17 -0.11 -0.13 0.06 -0.36 8 6 0.02 -0.01 -0.11 0.00 -0.08 0.12 -0.12 0.00 -0.01 9 1 -0.02 -0.12 -0.12 -0.03 -0.19 0.09 0.08 -0.12 -0.44 10 1 -0.04 -0.17 -0.29 0.04 -0.17 0.11 0.13 0.06 0.36 11 1 0.02 0.08 0.02 0.02 0.28 0.17 0.00 0.01 -0.01 12 1 -0.02 0.08 -0.02 -0.02 0.28 -0.17 0.00 0.01 0.01 13 6 -0.03 -0.02 0.09 0.02 -0.10 -0.16 0.02 -0.01 -0.05 14 1 -0.17 -0.31 0.20 0.06 -0.23 -0.10 0.05 0.04 -0.07 15 6 0.03 -0.02 -0.09 -0.02 -0.10 0.16 -0.02 -0.01 0.05 16 1 0.17 -0.31 -0.20 -0.06 -0.23 0.10 -0.05 0.04 0.07 17 1 0.25 -0.19 -0.21 -0.16 -0.16 0.08 0.25 -0.18 -0.02 18 1 -0.25 -0.19 0.21 0.16 -0.16 -0.08 -0.25 -0.18 0.02 19 6 -0.01 0.00 -0.04 -0.01 0.01 0.04 0.00 0.00 0.02 20 6 0.01 0.00 0.04 0.01 0.01 -0.04 0.00 0.00 -0.02 21 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 23 8 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1036.9506 1083.3308 1087.0749 Red. masses -- 1.9604 1.8080 1.7810 Frc consts -- 1.2420 1.2502 1.2400 IR Inten -- 1.1404 4.9586 6.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 -0.01 -0.01 -0.02 0.02 -0.03 2 6 -0.03 0.06 -0.07 -0.03 0.00 0.04 0.01 0.03 0.01 3 6 -0.03 -0.06 -0.07 0.02 0.00 -0.04 0.01 -0.03 0.01 4 6 0.00 0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.02 -0.03 5 6 0.01 0.11 0.14 0.03 0.01 -0.06 0.01 0.02 0.01 6 1 -0.02 0.21 0.08 -0.03 0.10 -0.03 0.00 -0.03 0.06 7 1 0.01 0.09 0.13 -0.04 0.06 -0.17 0.00 0.03 -0.01 8 6 0.01 -0.11 0.14 -0.03 0.01 0.06 0.01 -0.02 0.01 9 1 -0.02 -0.21 0.08 0.03 0.10 0.03 0.00 0.03 0.06 10 1 0.01 -0.09 0.13 0.04 0.06 0.17 0.00 -0.03 -0.01 11 1 -0.07 -0.05 -0.51 0.15 0.00 -0.21 0.46 -0.04 -0.07 12 1 -0.07 0.05 -0.51 -0.15 0.00 0.21 0.46 0.04 -0.07 13 6 0.02 0.02 -0.02 0.07 -0.01 0.05 -0.09 0.09 -0.05 14 1 0.21 0.14 -0.07 0.49 -0.28 0.12 -0.42 0.24 -0.10 15 6 0.02 -0.02 -0.01 -0.07 -0.01 -0.05 -0.09 -0.09 -0.05 16 1 0.21 -0.14 -0.07 -0.49 -0.27 -0.12 -0.42 -0.24 -0.10 17 1 -0.10 0.17 -0.08 -0.05 0.09 -0.11 -0.06 -0.01 0.01 18 1 -0.10 -0.17 -0.08 0.06 0.09 0.11 -0.06 0.01 0.02 19 6 0.00 0.00 -0.01 -0.03 0.01 -0.07 -0.01 -0.03 0.04 20 6 0.00 0.00 -0.01 0.03 0.01 0.07 -0.01 0.03 0.04 21 8 0.00 0.00 0.00 -0.02 0.06 0.00 0.03 -0.05 0.01 22 8 -0.01 0.00 0.00 0.00 -0.12 0.00 0.08 0.00 0.03 23 8 0.00 0.00 0.00 0.02 0.06 0.00 0.03 0.05 0.01 28 29 30 A A A Frequencies -- 1121.7972 1124.7574 1131.9064 Red. masses -- 1.3920 1.1536 1.1917 Frc consts -- 1.0321 0.8599 0.8995 IR Inten -- 4.0033 2.3786 0.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.03 -0.02 -0.01 -0.02 -0.02 -0.03 0.00 2 6 0.01 0.07 -0.01 0.03 0.01 0.00 0.05 0.02 0.01 3 6 0.01 -0.07 -0.01 0.03 -0.01 0.00 -0.05 0.02 -0.01 4 6 -0.07 -0.02 -0.03 -0.02 0.01 -0.02 0.02 -0.03 0.00 5 6 0.02 -0.04 0.04 0.03 0.03 0.01 -0.05 0.00 -0.01 6 1 0.01 -0.20 0.19 0.03 -0.31 0.27 0.04 -0.10 -0.08 7 1 0.01 0.06 -0.04 0.00 0.36 -0.26 0.05 0.15 0.03 8 6 0.02 0.04 0.04 0.03 -0.03 0.01 0.05 0.00 0.01 9 1 0.01 0.20 0.19 0.03 0.31 0.27 -0.04 -0.10 0.08 10 1 0.01 -0.06 -0.04 0.00 -0.36 -0.26 -0.05 0.15 -0.03 11 1 0.28 -0.07 0.34 -0.28 -0.01 -0.08 -0.52 0.03 -0.13 12 1 0.28 0.07 0.33 -0.28 0.01 -0.08 0.52 0.03 0.13 13 6 0.02 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.02 0.02 14 1 0.36 0.13 -0.06 -0.09 0.01 -0.01 0.22 0.12 -0.03 15 6 0.02 0.01 0.00 -0.03 0.04 0.00 -0.01 0.02 -0.02 16 1 0.36 -0.13 -0.06 -0.09 -0.01 -0.01 -0.22 0.12 0.03 17 1 -0.17 0.12 -0.09 0.08 -0.16 0.04 0.15 -0.25 0.09 18 1 -0.17 -0.12 -0.09 0.08 0.16 0.04 -0.15 -0.25 -0.09 19 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 20 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.03 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1148.8473 1154.8402 1167.2377 Red. masses -- 1.1678 1.1614 1.1188 Frc consts -- 0.9081 0.9126 0.8981 IR Inten -- 0.5509 2.3544 1.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.00 0.01 0.00 0.03 -0.01 0.02 2 6 -0.01 -0.03 -0.02 0.01 -0.01 -0.05 -0.01 -0.05 -0.01 3 6 -0.01 0.03 -0.02 -0.01 -0.01 0.05 -0.01 0.05 -0.01 4 6 0.04 0.01 0.03 0.00 0.01 0.00 0.03 0.01 0.02 5 6 -0.01 -0.04 0.01 -0.02 -0.02 0.03 0.01 -0.01 -0.01 6 1 0.00 0.01 -0.04 0.03 -0.23 0.10 0.01 -0.08 0.05 7 1 -0.01 -0.02 0.00 0.01 -0.01 0.05 -0.02 0.14 -0.16 8 6 -0.01 0.04 0.01 0.02 -0.02 -0.03 0.01 0.01 -0.01 9 1 0.00 -0.01 -0.04 -0.03 -0.23 -0.11 0.01 0.08 0.05 10 1 -0.01 0.02 0.00 -0.01 -0.01 -0.05 -0.02 -0.14 -0.16 11 1 -0.31 0.04 0.17 -0.01 -0.01 0.56 0.00 0.05 -0.03 12 1 -0.31 -0.04 0.17 0.01 -0.01 -0.56 0.00 -0.05 -0.03 13 6 0.00 0.01 -0.02 0.03 0.02 0.00 0.00 0.02 0.02 14 1 -0.01 0.55 -0.23 0.29 0.10 -0.03 -0.15 -0.17 0.09 15 6 0.00 -0.01 -0.02 -0.03 0.02 0.00 0.00 -0.02 0.02 16 1 -0.01 -0.55 -0.23 -0.29 0.10 0.03 -0.15 0.17 0.09 17 1 -0.02 0.12 -0.03 -0.07 0.11 -0.03 -0.30 0.52 -0.15 18 1 -0.02 -0.12 -0.03 0.07 0.11 0.03 -0.30 -0.52 -0.15 19 6 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.03 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1171.5858 1218.8318 1241.5862 Red. masses -- 1.1812 1.1806 2.2741 Frc consts -- 0.9553 1.0333 2.0654 IR Inten -- 0.1799 1.2658 0.4006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.07 -0.01 0.02 2 6 -0.01 0.00 0.01 0.00 -0.01 -0.04 -0.06 -0.04 0.01 3 6 0.01 0.00 -0.01 0.00 0.01 -0.04 -0.06 0.04 0.01 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.07 0.01 0.02 5 6 -0.09 0.00 0.00 0.00 0.06 0.02 0.01 -0.04 -0.01 6 1 0.05 -0.41 0.09 0.00 0.38 -0.25 0.02 -0.09 0.02 7 1 0.03 0.46 -0.13 -0.02 0.35 -0.21 -0.04 0.04 -0.13 8 6 0.09 0.00 0.00 0.00 -0.06 0.02 0.01 0.04 -0.01 9 1 -0.05 -0.41 -0.09 0.00 -0.38 -0.25 0.02 0.09 0.02 10 1 -0.03 0.46 0.13 -0.02 -0.35 -0.21 -0.04 -0.04 -0.13 11 1 0.19 -0.01 -0.12 0.09 -0.01 0.33 -0.03 0.04 -0.07 12 1 -0.19 -0.01 0.12 0.09 0.01 0.33 -0.03 -0.04 -0.07 13 6 0.00 0.00 -0.01 -0.04 -0.03 0.01 -0.15 0.13 -0.01 14 1 -0.13 -0.11 0.04 0.02 -0.02 0.01 0.61 -0.12 0.06 15 6 0.00 0.00 0.01 -0.04 0.03 0.01 -0.14 -0.13 -0.01 16 1 0.13 -0.11 -0.04 0.02 0.02 0.01 0.60 0.12 0.06 17 1 -0.04 0.06 -0.02 0.04 -0.03 -0.01 0.10 -0.06 0.09 18 1 0.04 0.07 0.02 0.04 0.03 -0.01 0.10 0.06 0.09 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.04 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.02 22 8 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 37 38 39 A A A Frequencies -- 1256.4535 1285.3443 1302.5556 Red. masses -- 1.9781 1.5843 2.7910 Frc consts -- 1.8399 1.5421 2.7899 IR Inten -- 130.0776 63.7063 179.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.03 0.03 0.02 0.01 0.04 0.01 2 6 -0.08 0.01 -0.01 0.04 0.02 0.01 0.09 -0.04 0.02 3 6 0.08 0.01 0.01 -0.04 0.02 -0.01 -0.09 -0.04 -0.01 4 6 -0.01 -0.04 0.01 -0.03 0.03 -0.02 -0.01 0.04 -0.02 5 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.01 6 1 -0.01 -0.02 0.07 0.01 -0.02 -0.03 0.00 0.17 -0.16 7 1 -0.03 0.01 -0.06 0.01 -0.01 0.04 0.03 0.07 0.01 8 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 -0.02 -0.01 9 1 0.01 -0.02 -0.07 -0.01 -0.02 0.03 0.00 0.17 0.16 10 1 0.03 0.01 0.06 -0.01 -0.01 -0.04 -0.03 0.07 -0.01 11 1 -0.39 0.02 -0.05 0.36 0.01 -0.05 0.10 -0.04 0.16 12 1 0.39 0.02 0.05 -0.36 0.01 0.05 -0.10 -0.04 -0.16 13 6 0.09 -0.02 0.01 0.00 -0.10 0.07 -0.02 0.09 -0.11 14 1 -0.42 0.16 -0.04 0.01 0.49 -0.17 -0.09 -0.40 0.11 15 6 -0.09 -0.02 -0.01 0.00 -0.10 -0.07 0.02 0.08 0.11 16 1 0.43 0.16 0.04 -0.01 0.49 0.17 0.10 -0.41 -0.11 17 1 -0.17 0.22 -0.10 0.14 -0.22 0.07 0.20 -0.30 0.12 18 1 0.17 0.22 0.10 -0.14 -0.22 -0.07 -0.20 -0.30 -0.12 19 6 0.04 0.07 0.05 0.03 0.04 0.01 0.11 0.10 0.06 20 6 -0.04 0.07 -0.05 -0.03 0.04 -0.01 -0.11 0.10 -0.06 21 8 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 22 8 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 23 8 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1304.4127 1316.0625 1339.7197 Red. masses -- 6.6307 2.2268 2.6909 Frc consts -- 6.6472 2.2724 2.8456 IR Inten -- 5.8207 10.8452 2.6433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.04 0.03 -0.01 -0.01 0.01 0.01 2 6 -0.10 0.01 0.30 -0.07 -0.01 0.19 0.00 0.08 -0.10 3 6 -0.09 -0.01 0.30 0.07 -0.01 -0.19 0.00 -0.08 -0.10 4 6 -0.02 0.00 -0.04 -0.04 0.03 0.01 -0.01 -0.01 0.01 5 6 0.01 0.25 -0.16 0.01 -0.03 -0.06 0.00 -0.05 0.06 6 1 -0.02 0.07 0.03 -0.02 0.11 -0.09 -0.03 0.03 0.06 7 1 -0.02 0.25 -0.18 -0.02 0.17 -0.20 0.03 0.05 0.03 8 6 0.01 -0.25 -0.16 -0.01 -0.03 0.06 0.00 0.05 0.06 9 1 -0.02 -0.07 0.03 0.02 0.11 0.09 -0.03 -0.03 0.06 10 1 -0.02 -0.25 -0.18 0.02 0.17 0.20 0.03 -0.05 0.03 11 1 -0.12 -0.01 0.14 -0.10 -0.01 0.50 -0.34 -0.06 0.32 12 1 -0.12 0.01 0.14 0.10 -0.01 -0.50 -0.34 0.06 0.32 13 6 0.17 0.17 -0.08 -0.02 0.00 0.07 0.07 0.21 -0.01 14 1 0.17 0.21 -0.08 -0.22 -0.01 0.05 -0.31 -0.24 0.16 15 6 0.17 -0.18 -0.09 0.02 0.00 -0.07 0.07 -0.21 -0.01 16 1 0.17 -0.20 -0.08 0.22 -0.01 -0.05 -0.31 0.24 0.16 17 1 -0.13 0.04 0.10 0.11 -0.16 0.02 0.08 -0.12 0.00 18 1 -0.13 -0.04 0.11 -0.11 -0.16 -0.02 0.08 0.12 0.00 19 6 0.01 0.01 0.02 -0.02 -0.02 -0.01 0.03 0.01 0.02 20 6 0.01 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.02 21 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.07 0.00 -0.04 0.00 0.04 0.00 -0.06 0.00 -0.03 23 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1354.6875 1362.6230 1390.3311 Red. masses -- 2.7597 3.3047 1.9369 Frc consts -- 2.9839 3.6152 2.2060 IR Inten -- 3.1062 64.2509 23.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.10 0.05 0.05 0.00 0.01 -0.01 2 6 0.20 -0.03 -0.01 0.02 -0.02 -0.10 0.07 -0.04 0.04 3 6 0.20 0.03 -0.01 -0.02 -0.02 0.10 -0.08 -0.04 -0.04 4 6 -0.06 0.01 -0.02 -0.10 0.05 -0.05 0.00 0.01 0.01 5 6 -0.03 0.13 -0.05 0.00 -0.07 0.13 -0.02 0.10 -0.07 6 1 -0.03 0.00 0.06 0.01 0.29 -0.21 0.18 -0.38 -0.05 7 1 0.10 -0.22 0.36 -0.02 0.29 -0.18 -0.15 -0.43 0.06 8 6 -0.03 -0.13 -0.05 0.00 -0.07 -0.13 0.02 0.10 0.07 9 1 -0.03 0.00 0.06 -0.01 0.29 0.21 -0.18 -0.38 0.06 10 1 0.10 0.22 0.36 0.02 0.29 0.18 0.15 -0.42 -0.06 11 1 -0.31 0.03 0.23 0.06 -0.01 0.03 0.07 -0.04 0.01 12 1 -0.31 -0.03 0.23 -0.06 -0.01 -0.03 -0.07 -0.04 -0.01 13 6 -0.11 0.03 0.02 0.21 0.01 -0.01 0.12 0.02 -0.01 14 1 0.12 -0.06 0.04 -0.18 0.00 0.01 -0.22 -0.08 0.04 15 6 -0.11 -0.03 0.02 -0.21 0.01 0.01 -0.12 0.02 0.01 16 1 0.12 0.06 0.04 0.18 0.01 -0.01 0.22 -0.08 -0.04 17 1 -0.14 0.17 -0.11 0.14 -0.29 0.07 0.07 -0.09 0.03 18 1 -0.14 -0.17 -0.11 -0.14 -0.29 -0.07 -0.06 -0.09 -0.03 19 6 0.01 0.00 0.00 -0.09 -0.06 -0.02 -0.03 -0.02 -0.01 20 6 0.01 0.00 0.00 0.09 -0.06 0.02 0.03 -0.02 0.00 21 8 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 22 8 0.01 0.00 0.01 0.00 0.06 0.00 0.00 0.02 0.00 23 8 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1391.5331 1404.2253 1417.5258 Red. masses -- 2.2317 1.5562 1.2127 Frc consts -- 2.5460 1.8080 1.4357 IR Inten -- 5.2730 0.0600 12.3999 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.04 0.05 0.03 0.03 0.00 0.00 0.00 2 6 -0.11 -0.06 -0.10 -0.08 -0.02 -0.03 0.00 0.00 -0.02 3 6 -0.11 0.06 -0.10 0.08 -0.02 0.03 0.00 0.00 -0.02 4 6 0.07 0.01 0.04 -0.05 0.03 -0.03 0.00 0.00 0.00 5 6 0.01 0.12 -0.03 0.02 0.04 0.07 0.00 0.07 0.05 6 1 -0.10 -0.19 0.41 0.27 -0.21 -0.29 0.29 -0.28 -0.28 7 1 0.11 -0.09 0.24 -0.33 -0.17 -0.33 -0.32 -0.29 -0.23 8 6 0.01 -0.12 -0.03 -0.02 0.04 -0.07 0.00 -0.07 0.05 9 1 -0.10 0.19 0.41 -0.27 -0.21 0.29 0.29 0.28 -0.28 10 1 0.11 0.09 0.24 0.33 -0.17 0.33 -0.32 0.29 -0.23 11 1 0.18 0.04 0.31 -0.08 -0.02 -0.06 -0.01 0.00 0.08 12 1 0.18 -0.04 0.31 0.08 -0.02 0.06 -0.01 0.00 0.08 13 6 0.03 -0.02 0.02 -0.07 0.00 0.00 0.02 0.01 0.00 14 1 -0.05 -0.03 0.02 0.11 0.00 -0.01 -0.01 -0.03 0.01 15 6 0.03 0.02 0.02 0.07 0.00 0.00 0.02 -0.01 0.00 16 1 -0.06 0.03 0.03 -0.11 0.00 0.01 -0.01 0.03 0.01 17 1 0.11 -0.05 0.04 0.03 -0.09 0.02 0.00 -0.01 0.00 18 1 0.11 0.05 0.04 -0.03 -0.09 -0.02 0.00 0.01 0.00 19 6 -0.05 -0.03 -0.03 0.02 0.01 0.00 -0.03 -0.02 -0.01 20 6 -0.05 0.03 -0.03 -0.02 0.01 0.00 -0.03 0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1418.8146 1419.5143 1812.2314 Red. masses -- 2.2005 6.9943 8.4139 Frc consts -- 2.6099 8.3037 16.2807 IR Inten -- 2.2592 136.8927 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 0.07 0.06 -0.01 0.02 0.05 0.57 0.03 2 6 -0.11 -0.06 -0.06 -0.08 -0.06 -0.05 -0.01 -0.05 -0.01 3 6 0.11 -0.06 0.06 -0.07 0.06 -0.05 -0.01 0.05 -0.01 4 6 -0.13 0.07 -0.07 0.05 0.01 0.02 0.05 -0.57 0.03 5 6 0.01 0.03 -0.08 0.01 0.08 0.01 0.00 0.01 -0.01 6 1 -0.18 -0.12 0.42 0.10 -0.25 0.05 -0.01 -0.01 0.02 7 1 0.18 -0.05 0.26 -0.12 -0.18 -0.03 0.00 -0.01 0.01 8 6 -0.01 0.03 0.08 0.01 -0.08 0.01 0.00 -0.01 -0.01 9 1 0.18 -0.12 -0.42 0.11 0.25 0.03 -0.01 0.01 0.02 10 1 -0.18 -0.05 -0.26 -0.13 0.18 -0.04 0.00 0.01 0.01 11 1 -0.11 -0.05 -0.08 0.17 0.04 0.07 -0.19 0.01 -0.10 12 1 0.11 -0.05 0.08 0.18 -0.04 0.07 -0.19 -0.01 -0.10 13 6 -0.02 0.02 -0.01 -0.12 -0.05 -0.04 -0.01 -0.01 0.00 14 1 0.04 -0.05 0.01 -0.14 0.21 -0.11 0.00 0.01 0.00 15 6 0.02 0.01 0.01 -0.12 0.05 -0.04 -0.01 0.01 0.00 16 1 -0.04 -0.05 -0.01 -0.14 -0.21 -0.11 0.00 -0.01 0.00 17 1 0.12 -0.28 0.06 0.07 -0.02 0.04 -0.28 -0.13 -0.14 18 1 -0.12 -0.28 -0.06 0.07 0.01 0.04 -0.28 0.13 -0.14 19 6 0.00 0.00 0.00 0.33 0.21 0.15 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.33 -0.21 0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.26 0.00 -0.12 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.2735 2172.9250 3022.3461 Red. masses -- 13.1953 13.0431 1.0901 Frc consts -- 34.1637 36.2846 5.8666 IR Inten -- 552.8040 100.7059 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.44 0.19 0.24 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 -0.25 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 0.19 -0.24 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 0.25 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.04 0.02 0.06 0.00 0.03 0.00 0.00 0.00 14 1 0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 15 6 -0.04 -0.04 -0.02 0.06 0.00 0.03 0.00 0.00 0.00 16 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.30 0.48 -0.14 -0.26 0.53 -0.12 0.00 0.00 0.00 20 6 0.30 0.48 0.14 -0.26 -0.53 -0.12 0.00 0.00 0.00 21 8 0.17 -0.34 0.08 0.16 -0.32 0.07 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 -0.17 -0.34 -0.08 0.16 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.6072 3056.5524 3064.4141 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9903 5.9029 5.9349 IR Inten -- 9.4232 9.6462 55.2182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.45 0.20 0.25 0.00 0.00 0.00 0.01 0.01 0.01 7 1 0.32 -0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.45 -0.20 0.25 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 0.32 0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 14 1 0.00 -0.01 -0.02 0.02 0.25 0.66 0.02 0.25 0.65 15 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 16 1 0.00 0.01 -0.02 -0.02 0.25 -0.65 0.02 -0.26 0.66 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.1222 3086.3099 3102.6815 Red. masses -- 1.0737 1.0745 1.0483 Frc consts -- 6.0212 6.0300 5.9458 IR Inten -- 34.6600 1.3199 5.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.01 0.00 3 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 6 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.37 -0.14 -0.17 7 1 0.02 -0.01 -0.01 -0.05 0.02 0.03 0.43 -0.18 -0.28 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 9 1 0.02 -0.01 0.01 0.04 -0.02 0.02 -0.37 0.14 -0.17 10 1 -0.02 -0.01 0.01 -0.05 -0.02 0.03 0.44 0.19 -0.28 11 1 0.02 0.69 0.01 0.02 0.71 0.01 0.00 0.08 0.00 12 1 -0.02 0.72 -0.01 0.02 -0.68 0.01 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 0.01 17 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3105.1003 3223.3213 3235.5380 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9725 6.5978 6.7316 IR Inten -- 3.4558 45.5318 37.4977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.04 0.02 -0.04 -0.04 -0.02 5 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.39 -0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.43 -0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.39 -0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.42 -0.18 0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.51 -0.42 -0.25 0.51 0.42 0.25 18 1 0.00 0.00 0.00 0.51 -0.42 0.25 0.51 -0.42 0.25 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.296041998.274672676.10436 X 0.99999 0.00000 -0.00423 Y 0.00000 1.00000 0.00000 Z 0.00423 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04334 0.03237 Rotational constants (GHZ): 1.29623 0.90315 0.67439 Zero-point vibrational energy 503073.4 (Joules/Mol) 120.23743 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.67 213.75 242.80 281.63 384.33 (Kelvin) 493.99 556.03 582.47 648.95 725.58 842.67 905.63 937.57 939.16 996.06 1055.41 1158.37 1188.79 1228.10 1382.63 1397.96 1429.85 1468.79 1480.39 1491.94 1558.67 1564.06 1614.01 1618.27 1628.56 1652.93 1661.56 1679.39 1685.65 1753.62 1786.36 1807.75 1849.32 1874.08 1876.76 1893.52 1927.56 1949.09 1960.51 2000.37 2002.10 2020.36 2039.50 2041.36 2042.36 2607.39 3016.07 3126.35 4348.48 4380.51 4397.69 4409.00 4438.80 4440.51 4464.06 4467.54 4637.63 4655.21 Zero-point correction= 0.191611 (Hartree/Particle) Thermal correction to Energy= 0.200590 Thermal correction to Enthalpy= 0.201534 Thermal correction to Gibbs Free Energy= 0.157022 Sum of electronic and zero-point Energies= 0.031701 Sum of electronic and thermal Energies= 0.040680 Sum of electronic and thermal Enthalpies= 0.041625 Sum of electronic and thermal Free Energies= -0.002887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.872 36.457 93.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.094 30.496 21.857 Vibration 1 0.598 1.968 4.135 Vibration 2 0.618 1.904 2.691 Vibration 3 0.625 1.881 2.449 Vibration 4 0.636 1.846 2.173 Vibration 5 0.672 1.733 1.615 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.359 0.793 Vibration 10 0.860 1.240 0.647 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.595837D-72 -72.224872 -166.303914 Total V=0 0.812209D+16 15.909668 36.633364 Vib (Bot) 0.653162D-86 -86.184979 -198.448249 Vib (Bot) 1 0.291832D+01 0.465133 1.071007 Vib (Bot) 2 0.136541D+01 0.135262 0.311451 Vib (Bot) 3 0.119469D+01 0.077254 0.177884 Vib (Bot) 4 0.102031D+01 0.008730 0.020102 Vib (Bot) 5 0.724555D+00 -0.139929 -0.322198 Vib (Bot) 6 0.539669D+00 -0.267873 -0.616800 Vib (Bot) 7 0.465721D+00 -0.331874 -0.764169 Vib (Bot) 8 0.438702D+00 -0.357831 -0.823936 Vib (Bot) 9 0.379878D+00 -0.420356 -0.967905 Vib (Bot) 10 0.324653D+00 -0.488581 -1.125000 Vib (Bot) 11 0.258696D+00 -0.587210 -1.352101 Vib (V=0) 0.890350D+02 1.949561 4.489030 Vib (V=0) 1 0.346084D+01 0.539182 1.241512 Vib (V=0) 2 0.195407D+01 0.290941 0.669917 Vib (V=0) 3 0.179510D+01 0.254088 0.585059 Vib (V=0) 4 0.163623D+01 0.213845 0.492396 Vib (V=0) 5 0.138033D+01 0.139983 0.322322 Vib (V=0) 6 0.123569D+01 0.091910 0.211631 Vib (V=0) 7 0.118330D+01 0.073094 0.168305 Vib (V=0) 8 0.116518D+01 0.066392 0.152872 Vib (V=0) 9 0.112794D+01 0.052286 0.120392 Vib (V=0) 10 0.109615D+01 0.039871 0.091807 Vib (V=0) 11 0.106296D+01 0.026517 0.061057 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976768D+06 5.989791 13.792004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028672 0.000020593 -0.000129047 2 6 0.000035074 -0.000007899 0.000018136 3 6 0.000001814 0.000016841 -0.000011628 4 6 0.000001225 -0.000027079 0.000095404 5 6 0.000021343 -0.000034626 0.000024680 6 1 0.000005166 -0.000007150 0.000003266 7 1 -0.000003889 -0.000011739 0.000000986 8 6 -0.000014732 0.000025668 0.000001930 9 1 0.000001049 0.000009199 0.000005311 10 1 -0.000000463 0.000008234 -0.000000454 11 1 0.000004326 -0.000004699 -0.000000970 12 1 0.000000678 0.000012586 -0.000002957 13 6 0.000004362 0.000028385 0.000001132 14 1 0.000011458 0.000003653 -0.000003334 15 6 0.000022875 0.000006571 0.000007402 16 1 0.000009012 0.000002151 0.000004506 17 1 -0.000012441 0.000002501 -0.000022755 18 1 -0.000007075 -0.000012352 0.000038267 19 6 -0.000008439 -0.000039787 -0.000015074 20 6 -0.000006130 -0.000087324 -0.000061565 21 8 -0.000021459 0.000061129 0.000004061 22 8 0.000001480 0.000028304 0.000024702 23 8 -0.000016561 0.000006840 0.000017999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129047 RMS 0.000028797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060210 RMS 0.000012180 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00244 0.00529 0.00693 0.01100 0.01458 Eigenvalues --- 0.01500 0.02008 0.02525 0.02532 0.02891 Eigenvalues --- 0.03143 0.03669 0.03762 0.03903 0.04055 Eigenvalues --- 0.04177 0.04291 0.04446 0.04686 0.04782 Eigenvalues --- 0.05091 0.05431 0.06865 0.07223 0.07348 Eigenvalues --- 0.07955 0.08335 0.08605 0.09091 0.10255 Eigenvalues --- 0.10473 0.10827 0.11612 0.14194 0.16824 Eigenvalues --- 0.17294 0.19692 0.21974 0.27938 0.29768 Eigenvalues --- 0.29989 0.31491 0.31731 0.32137 0.32299 Eigenvalues --- 0.32396 0.33303 0.33682 0.35092 0.35808 Eigenvalues --- 0.36030 0.36481 0.37455 0.37508 0.39256 Eigenvalues --- 0.40588 0.42239 0.42616 0.52020 0.58084 Eigenvalues --- 0.70473 1.18755 1.19680 Angle between quadratic step and forces= 62.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014211 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84280 0.00003 0.00000 0.00006 0.00006 2.84286 R2 2.53995 0.00000 0.00000 -0.00003 -0.00003 2.53992 R3 2.06568 0.00001 0.00000 0.00004 0.00004 2.06572 R4 2.90098 -0.00003 0.00000 -0.00005 -0.00005 2.90093 R5 2.11301 -0.00001 0.00000 -0.00003 -0.00003 2.11298 R6 2.90283 -0.00001 0.00000 -0.00002 -0.00002 2.90282 R7 2.84282 0.00002 0.00000 0.00003 0.00003 2.84286 R8 2.90092 0.00000 0.00000 0.00001 0.00001 2.90093 R9 2.11300 -0.00001 0.00000 -0.00002 -0.00002 2.11298 R10 2.90283 -0.00001 0.00000 -0.00002 -0.00002 2.90282 R11 2.06568 0.00001 0.00000 0.00004 0.00004 2.06572 R12 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 R13 2.11491 0.00001 0.00000 0.00002 0.00002 2.11493 R14 2.88248 0.00005 0.00000 0.00011 0.00011 2.88260 R15 2.11773 0.00001 0.00000 0.00003 0.00003 2.11776 R16 2.11494 0.00000 0.00000 -0.00001 -0.00001 2.11493 R17 2.11837 -0.00001 0.00000 -0.00002 -0.00002 2.11834 R18 2.92773 0.00002 0.00000 0.00003 0.00003 2.92776 R19 2.85531 -0.00002 0.00000 -0.00004 -0.00004 2.85527 R20 2.11834 0.00000 0.00000 0.00000 0.00000 2.11834 R21 2.85534 -0.00003 0.00000 -0.00007 -0.00007 2.85527 R22 2.30520 0.00006 0.00000 0.00005 0.00005 2.30525 R23 2.64275 0.00002 0.00000 -0.00002 -0.00002 2.64272 R24 2.64257 0.00006 0.00000 0.00016 0.00016 2.64272 R25 2.30528 -0.00002 0.00000 -0.00003 -0.00003 2.30525 A1 1.99369 0.00000 0.00000 0.00000 0.00000 1.99370 A2 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 A3 2.20091 0.00000 0.00000 0.00002 0.00002 2.20093 A4 1.87584 0.00000 0.00000 -0.00009 -0.00009 1.87575 A5 1.96589 0.00000 0.00000 0.00003 0.00003 1.96592 A6 1.86115 0.00001 0.00000 0.00016 0.00016 1.86130 A7 1.93537 0.00000 0.00000 -0.00001 -0.00001 1.93535 A8 1.89654 -0.00001 0.00000 -0.00007 -0.00007 1.89647 A9 1.92602 0.00000 0.00000 -0.00001 -0.00001 1.92602 A10 1.87561 0.00001 0.00000 0.00014 0.00014 1.87575 A11 1.96593 0.00000 0.00000 -0.00001 -0.00001 1.96592 A12 1.86134 0.00001 0.00000 -0.00004 -0.00004 1.86130 A13 1.93537 0.00000 0.00000 -0.00002 -0.00002 1.93535 A14 1.89657 -0.00001 0.00000 -0.00010 -0.00010 1.89647 A15 1.92599 0.00000 0.00000 0.00002 0.00002 1.92602 A16 1.99369 0.00000 0.00000 0.00001 0.00001 1.99370 A17 2.20092 0.00000 0.00000 0.00001 0.00001 2.20093 A18 2.08852 0.00000 0.00000 -0.00003 -0.00003 2.08849 A19 1.90794 0.00000 0.00000 0.00002 0.00002 1.90797 A20 1.90344 -0.00001 0.00000 -0.00008 -0.00008 1.90336 A21 1.92109 0.00000 0.00000 -0.00004 -0.00004 1.92104 A22 1.87798 0.00000 0.00000 0.00002 0.00002 1.87800 A23 1.92703 0.00001 0.00000 0.00006 0.00006 1.92709 A24 1.92568 0.00000 0.00000 0.00002 0.00002 1.92569 A25 1.92102 0.00000 0.00000 0.00002 0.00002 1.92104 A26 1.90806 0.00000 0.00000 -0.00009 -0.00009 1.90797 A27 1.90333 0.00000 0.00000 0.00004 0.00004 1.90336 A28 1.92709 0.00001 0.00000 0.00000 0.00000 1.92709 A29 1.92564 0.00000 0.00000 0.00005 0.00005 1.92569 A30 1.87802 0.00000 0.00000 -0.00002 -0.00002 1.87800 A31 1.91455 0.00001 0.00000 0.00008 0.00008 1.91463 A32 1.91259 0.00000 0.00000 -0.00006 -0.00006 1.91254 A33 1.97551 -0.00001 0.00000 0.00002 0.00002 1.97553 A34 1.94218 0.00000 0.00000 0.00001 0.00001 1.94219 A35 1.90064 -0.00001 0.00000 -0.00008 -0.00008 1.90056 A36 1.81705 0.00001 0.00000 0.00003 0.00003 1.81707 A37 1.91247 0.00000 0.00000 0.00007 0.00007 1.91254 A38 1.91453 0.00001 0.00000 0.00010 0.00010 1.91463 A39 1.97563 -0.00002 0.00000 -0.00011 -0.00011 1.97553 A40 1.94218 -0.00001 0.00000 0.00001 0.00001 1.94219 A41 1.81705 0.00001 0.00000 0.00002 0.00002 1.81707 A42 1.90065 0.00000 0.00000 -0.00009 -0.00009 1.90056 A43 2.32540 -0.00002 0.00000 -0.00014 -0.00014 2.32526 A44 1.93843 -0.00001 0.00000 -0.00002 -0.00002 1.93841 A45 2.01921 0.00003 0.00000 0.00015 0.00015 2.01936 A46 1.93846 -0.00002 0.00000 -0.00005 -0.00005 1.93841 A47 2.32519 0.00000 0.00000 0.00007 0.00007 2.32526 A48 2.01939 0.00001 0.00000 -0.00003 -0.00003 2.01936 A49 1.91351 0.00001 0.00000 0.00001 0.00001 1.91352 D1 -1.00451 -0.00002 0.00000 -0.00043 -0.00043 -1.00494 D2 -3.14137 -0.00001 0.00000 -0.00037 -0.00037 3.14145 D3 1.02662 -0.00002 0.00000 -0.00048 -0.00048 1.02614 D4 2.12401 0.00001 0.00000 0.00072 0.00072 2.12473 D5 -0.01285 0.00001 0.00000 0.00078 0.00078 -0.01207 D6 -2.12804 0.00000 0.00000 0.00067 0.00067 -2.12738 D7 -0.00054 0.00002 0.00000 0.00054 0.00054 0.00000 D8 3.12901 0.00000 0.00000 -0.00025 -0.00025 3.12877 D9 -3.12807 -0.00001 0.00000 -0.00070 -0.00070 -3.12877 D10 0.00148 -0.00003 0.00000 -0.00148 -0.00148 0.00000 D11 3.07985 0.00000 0.00000 0.00021 0.00021 3.08005 D12 -1.15444 0.00000 0.00000 0.00020 0.00020 -1.15424 D13 0.96042 0.00000 0.00000 0.00014 0.00014 0.96057 D14 -1.04769 0.00000 0.00000 0.00017 0.00017 -1.04752 D15 1.00121 0.00000 0.00000 0.00016 0.00016 1.00138 D16 3.11608 0.00000 0.00000 0.00011 0.00011 3.11619 D17 1.07212 0.00000 0.00000 0.00011 0.00011 1.07222 D18 3.12101 -0.00001 0.00000 0.00010 0.00010 3.12111 D19 -1.04731 -0.00001 0.00000 0.00005 0.00005 -1.04726 D20 -0.97538 0.00001 0.00000 0.00016 0.00016 -0.97522 D21 1.16158 0.00001 0.00000 0.00027 0.00027 1.16185 D22 -2.99496 0.00000 0.00000 0.00016 0.00016 -2.99480 D23 1.04189 0.00001 0.00000 0.00010 0.00010 1.04198 D24 -3.10434 0.00001 0.00000 0.00021 0.00021 -3.10413 D25 -0.97769 0.00000 0.00000 0.00009 0.00009 -0.97760 D26 -3.11578 0.00000 0.00000 0.00003 0.00003 -3.11576 D27 -0.97883 0.00000 0.00000 0.00014 0.00014 -0.97869 D28 1.14782 -0.00001 0.00000 0.00002 0.00002 1.14784 D29 1.00538 -0.00002 0.00000 -0.00045 -0.00045 1.00494 D30 -2.12501 0.00000 0.00000 0.00028 0.00028 -2.12473 D31 -3.14107 -0.00001 0.00000 -0.00038 -0.00038 -3.14145 D32 0.01172 0.00001 0.00000 0.00035 0.00035 0.01207 D33 -1.02576 -0.00001 0.00000 -0.00038 -0.00038 -1.02614 D34 2.12703 0.00001 0.00000 0.00035 0.00035 2.12738 D35 -0.96074 0.00000 0.00000 0.00018 0.00018 -0.96057 D36 -3.08027 0.00000 0.00000 0.00022 0.00022 -3.08005 D37 1.15397 0.00000 0.00000 0.00028 0.00028 1.15424 D38 -3.11629 0.00000 0.00000 0.00010 0.00010 -3.11619 D39 1.04737 0.00000 0.00000 0.00015 0.00015 1.04752 D40 -1.00158 0.00000 0.00000 0.00020 0.00020 -1.00138 D41 1.04711 0.00001 0.00000 0.00016 0.00016 1.04726 D42 -1.07242 0.00000 0.00000 0.00020 0.00020 -1.07222 D43 -3.12137 0.00001 0.00000 0.00026 0.00026 -3.12111 D44 -1.16189 0.00000 0.00000 0.00004 0.00004 -1.16185 D45 0.97516 -0.00001 0.00000 0.00006 0.00006 0.97522 D46 2.99473 0.00000 0.00000 0.00007 0.00007 2.99480 D47 3.10419 -0.00001 0.00000 -0.00006 -0.00006 3.10413 D48 -1.04195 -0.00001 0.00000 -0.00003 -0.00003 -1.04198 D49 0.97763 0.00000 0.00000 -0.00003 -0.00003 0.97760 D50 0.97866 0.00000 0.00000 0.00002 0.00002 0.97869 D51 3.11571 0.00000 0.00000 0.00005 0.00005 3.11576 D52 -1.14789 0.00001 0.00000 0.00005 0.00005 -1.14784 D53 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D54 2.10824 0.00000 0.00000 -0.00021 -0.00021 2.10803 D55 -2.10119 0.00000 0.00000 -0.00020 -0.00020 -2.10139 D56 -2.10788 0.00000 0.00000 -0.00015 -0.00015 -2.10803 D57 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D58 2.07400 0.00000 0.00000 -0.00024 -0.00024 2.07376 D59 2.10162 0.00000 0.00000 -0.00022 -0.00022 2.10139 D60 -2.07344 -0.00001 0.00000 -0.00032 -0.00032 -2.07376 D61 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D62 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D63 -2.12036 0.00000 0.00000 -0.00021 -0.00021 -2.12058 D64 2.11819 -0.00001 0.00000 -0.00012 -0.00012 2.11806 D65 2.12055 0.00001 0.00000 0.00003 0.00003 2.12058 D66 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D67 -2.04449 0.00000 0.00000 -0.00005 -0.00005 -2.04454 D68 -2.11802 0.00001 0.00000 -0.00005 -0.00005 -2.11806 D69 2.04476 0.00000 0.00000 -0.00022 -0.00022 2.04454 D70 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D71 1.07206 0.00000 0.00000 0.00013 0.00013 1.07219 D72 -2.08900 0.00000 0.00000 -0.00003 -0.00003 -2.08903 D73 -1.06228 0.00000 0.00000 0.00007 0.00007 -1.06221 D74 2.05985 0.00000 0.00000 -0.00010 -0.00010 2.05976 D75 -3.13551 0.00000 0.00000 0.00009 0.00009 -3.13543 D76 -0.01338 0.00000 0.00000 -0.00008 -0.00008 -0.01346 D77 2.08870 0.00001 0.00000 0.00033 0.00033 2.08903 D78 -1.07198 -0.00001 0.00000 -0.00021 -0.00021 -1.07219 D79 0.01317 0.00001 0.00000 0.00030 0.00030 0.01346 D80 3.13567 -0.00001 0.00000 -0.00025 -0.00025 3.13543 D81 -2.06008 0.00001 0.00000 0.00032 0.00032 -2.05976 D82 1.06243 -0.00001 0.00000 -0.00022 -0.00022 1.06221 D83 0.02239 0.00001 0.00000 0.00027 0.00027 0.02266 D84 -3.13494 0.00000 0.00000 0.00013 0.00013 -3.13480 D85 -0.02230 -0.00001 0.00000 -0.00036 -0.00036 -0.02266 D86 3.13473 0.00001 0.00000 0.00008 0.00008 3.13480 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.026530D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3441 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5351 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1182 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5361 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1182 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5361 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0931 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1207 -DE/DX = 0.0 ! ! R13 R(5,7) 1.1192 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5253 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1207 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1192 -DE/DX = 0.0 ! ! R17 R(13,14) 1.121 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5493 -DE/DX = 0.0 ! ! R19 R(13,19) 1.511 -DE/DX = 0.0 ! ! R20 R(15,16) 1.121 -DE/DX = 0.0 ! ! R21 R(15,20) 1.511 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2199 -DE/DX = 0.0001 ! ! R23 R(19,22) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3984 -DE/DX = 0.0001 ! ! R25 R(20,23) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2302 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.6621 -DE/DX = 0.0 ! ! A3 A(4,1,18) 126.1029 -DE/DX = 0.0 ! ! A4 A(1,2,5) 107.4779 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6373 -DE/DX = 0.0 ! ! A6 A(1,2,15) 106.6359 -DE/DX = 0.0 ! ! A7 A(5,2,12) 110.8884 -DE/DX = 0.0 ! ! A8 A(5,2,15) 108.664 -DE/DX = 0.0 ! ! A9 A(12,2,15) 110.353 -DE/DX = 0.0 ! ! A10 A(4,3,8) 107.4644 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6395 -DE/DX = 0.0 ! ! A12 A(4,3,13) 106.647 -DE/DX = 0.0 ! ! A13 A(8,3,11) 110.8887 -DE/DX = 0.0 ! ! A14 A(8,3,13) 108.6656 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.3514 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2298 -DE/DX = 0.0 ! ! A17 A(1,4,17) 126.1034 -DE/DX = 0.0 ! ! A18 A(3,4,17) 119.6633 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.317 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.059 -DE/DX = 0.0 ! ! A21 A(2,5,8) 110.0701 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.6002 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.4109 -DE/DX = 0.0 ! ! A24 A(7,5,8) 110.3331 -DE/DX = 0.0 ! ! A25 A(3,8,5) 110.0662 -DE/DX = 0.0 ! ! A26 A(3,8,9) 109.3235 -DE/DX = 0.0 ! ! A27 A(3,8,10) 109.0526 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.4143 -DE/DX = 0.0 ! ! A29 A(5,8,10) 110.3313 -DE/DX = 0.0 ! ! A30 A(9,8,10) 107.6025 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.6956 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5835 -DE/DX = 0.0 ! ! A33 A(3,13,19) 113.1885 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.2788 -DE/DX = 0.0 ! ! A35 A(14,13,19) 108.8985 -DE/DX = 0.0 ! ! A36 A(15,13,19) 104.1091 -DE/DX = 0.0 ! ! A37 A(2,15,13) 109.5765 -DE/DX = 0.0 ! ! A38 A(2,15,16) 109.6948 -DE/DX = 0.0 ! ! A39 A(2,15,20) 113.1954 -DE/DX = 0.0 ! ! A40 A(13,15,16) 111.2788 -DE/DX = 0.0 ! ! A41 A(13,15,20) 104.1094 -DE/DX = 0.0 ! ! A42 A(16,15,20) 108.8991 -DE/DX = 0.0 ! ! A43 A(13,19,21) 133.2356 -DE/DX = 0.0 ! ! A44 A(13,19,22) 111.0639 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.6923 -DE/DX = 0.0 ! ! A46 A(15,20,22) 111.0658 -DE/DX = 0.0 ! ! A47 A(15,20,23) 133.2237 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.7026 -DE/DX = 0.0 ! ! A49 A(19,22,20) 109.636 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.554 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 180.0126 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 58.8211 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 121.6969 -DE/DX = 0.0 ! ! D5 D(18,1,2,12) -0.7364 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -121.928 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0309 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 179.2792 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -179.2253 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0849 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 176.4622 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -66.1446 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 55.0282 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -60.0281 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 57.3652 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) 178.538 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 61.4277 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 178.8209 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -60.0062 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -55.8852 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) 66.5536 -DE/DX = 0.0 ! ! D22 D(1,2,15,20) -171.5986 -DE/DX = 0.0 ! ! D23 D(5,2,15,13) 59.6957 -DE/DX = 0.0 ! ! D24 D(5,2,15,16) -177.8656 -DE/DX = 0.0 ! ! D25 D(5,2,15,20) -56.0177 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) -178.5213 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) -56.0826 -DE/DX = 0.0 ! ! D28 D(12,2,15,20) 65.7653 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 57.6043 -DE/DX = 0.0 ! ! D30 D(8,3,4,17) -121.7543 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9699 -DE/DX = 0.0 ! ! D32 D(11,3,4,17) 0.6715 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -58.7716 -DE/DX = 0.0 ! ! D34 D(13,3,4,17) 121.8698 -DE/DX = 0.0 ! ! D35 D(4,3,8,5) -55.0466 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) -176.4865 -DE/DX = 0.0 ! ! D37 D(4,3,8,10) 66.1174 -DE/DX = 0.0 ! ! D38 D(11,3,8,5) -178.5502 -DE/DX = 0.0 ! ! D39 D(11,3,8,9) 60.0099 -DE/DX = 0.0 ! ! D40 D(11,3,8,10) -57.3862 -DE/DX = 0.0 ! ! D41 D(13,3,8,5) 59.9947 -DE/DX = 0.0 ! ! D42 D(13,3,8,9) -61.4452 -DE/DX = 0.0 ! ! D43 D(13,3,8,10) -178.8413 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) -66.5715 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 55.8723 -DE/DX = 0.0 ! ! D46 D(4,3,13,19) 171.5856 -DE/DX = 0.0 ! ! D47 D(8,3,13,14) 177.8568 -DE/DX = 0.0 ! ! D48 D(8,3,13,15) -59.6994 -DE/DX = 0.0 ! ! D49 D(8,3,13,19) 56.0139 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) 56.0734 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 178.5172 -DE/DX = 0.0 ! ! D52 D(11,3,13,19) -65.7695 -DE/DX = 0.0 ! ! D53 D(2,5,8,3) 0.0064 -DE/DX = 0.0 ! ! D54 D(2,5,8,9) 120.7931 -DE/DX = 0.0 ! ! D55 D(2,5,8,10) -120.3894 -DE/DX = 0.0 ! ! D56 D(6,5,8,3) -120.7726 -DE/DX = 0.0 ! ! D57 D(6,5,8,9) 0.0142 -DE/DX = 0.0 ! ! D58 D(6,5,8,10) 118.8317 -DE/DX = 0.0 ! ! D59 D(7,5,8,3) 120.4138 -DE/DX = 0.0 ! ! D60 D(7,5,8,9) -118.7995 -DE/DX = 0.0 ! ! D61 D(7,5,8,10) 0.0181 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) 0.0024 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) -121.4879 -DE/DX = 0.0 ! ! D64 D(3,13,15,20) 121.3631 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) 121.4984 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0082 -DE/DX = 0.0 ! ! D67 D(14,13,15,20) -117.1408 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) -121.3536 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) 117.1562 -DE/DX = 0.0 ! ! D70 D(19,13,15,20) 0.0072 -DE/DX = 0.0 ! ! D71 D(3,13,19,21) 61.4243 -DE/DX = 0.0 ! ! D72 D(3,13,19,22) -119.6908 -DE/DX = 0.0 ! ! D73 D(14,13,19,21) -60.8641 -DE/DX = 0.0 ! ! D74 D(14,13,19,22) 118.0208 -DE/DX = 0.0 ! ! D75 D(15,13,19,21) -179.6518 -DE/DX = 0.0 ! ! D76 D(15,13,19,22) -0.7668 -DE/DX = 0.0 ! ! D77 D(2,15,20,22) 119.6737 -DE/DX = 0.0 ! ! D78 D(2,15,20,23) -61.4198 -DE/DX = 0.0 ! ! D79 D(13,15,20,22) 0.7544 -DE/DX = 0.0 ! ! D80 D(13,15,20,23) 179.6608 -DE/DX = 0.0 ! ! D81 D(16,15,20,22) -118.0338 -DE/DX = 0.0 ! ! D82 D(16,15,20,23) 60.8727 -DE/DX = 0.0 ! ! D83 D(13,19,22,20) 1.2828 -DE/DX = 0.0 ! ! D84 D(21,19,22,20) -179.6186 -DE/DX = 0.0 ! ! D85 D(15,20,22,19) -1.2778 -DE/DX = 0.0 ! ! D86 D(23,20,22,19) 179.6066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-274|Freq|RAM1|ZDO|C10H10O3|CIF110|14-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Exo adduct opt im freq||0,1|C,-0.3106956433,0.3841623102,0.0097675845|C,1.1922435111, 0.4483504751,-0.0004216272|C,0.0344409224,2.7526847497,-0.006675501|C, -0.9141458145,1.5851610601,0.0061223793|C,1.6112748234,1.2450829331,-1 .2439107734|H,2.7252358136,1.3674442678,-1.2477840446|H,1.331190462,0. 6665928897,-2.1601108834|C,0.926385785,2.6080169303,-1.2476614483|H,1. 689314008,3.4288505755,-1.2537164029|H,0.2968216408,2.7243202058,-2.16 56373668|H,-0.4951032086,3.737488709,-0.0089137006|H,1.6662927457,-0.5 643418015,0.0026507775|C,0.9117013828,2.6206908275,1.2473716362|H,0.28 3270729,2.7627468335,2.1647153538|C,1.6072573538,1.2363231693,1.251179 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:30:13 2013.