Entering Link 1 = C:\G09W\l1.exe PID= 5024. 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\endo_adduct_o ptim_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; ---------------------- Endo adduct optim freq ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.36092 0.28605 -0.24199 C 0.16287 0.32056 -0.23199 C -0.70862 2.72834 -0.23142 C -1.8767 1.73064 -0.23187 H -1.73277 -0.28308 0.64785 H -2.50448 1.90645 0.67861 C 0.65761 1.05172 -1.477 C 0.13866 2.48352 -1.47704 H -1.09013 3.78244 -0.23114 H 0.54437 -0.73353 -0.23224 C 0.14686 2.4859 1.00904 H 1.00299 3.20767 1.01896 H -0.46463 2.67711 1.92746 C 0.66464 1.05367 1.00903 H 1.78438 1.04618 1.01984 H 0.31608 0.51539 1.92705 H 0.33833 3.20968 -2.23712 H 1.27683 0.62231 -2.23665 C -2.75396 1.93164 -1.49074 C -1.90379 -0.39699 -1.48346 O -3.35929 2.99163 -1.79662 O -2.75235 0.67879 -2.25402 O -1.66861 -1.59775 -1.77748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5242 estimate D2E/DX2 ! ! R2 R(1,4) 1.5339 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,20) 1.5174 estimate D2E/DX2 ! ! R5 R(2,7) 1.5262 estimate D2E/DX2 ! ! R6 R(2,10) 1.121 estimate D2E/DX2 ! ! R7 R(2,14) 1.5262 estimate D2E/DX2 ! ! R8 R(3,4) 1.5362 estimate D2E/DX2 ! ! R9 R(3,8) 1.5262 estimate D2E/DX2 ! ! R10 R(3,9) 1.121 estimate D2E/DX2 ! ! R11 R(3,11) 1.5262 estimate D2E/DX2 ! ! R12 R(4,6) 1.1198 estimate D2E/DX2 ! ! R13 R(4,19) 1.5475 estimate D2E/DX2 ! ! R14 R(7,8) 1.5229 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,17) 1.07 estimate D2E/DX2 ! ! R17 R(11,12) 1.1198 estimate D2E/DX2 ! ! R18 R(11,13) 1.1198 estimate D2E/DX2 ! ! R19 R(11,14) 1.523 estimate D2E/DX2 ! ! R20 R(14,15) 1.1198 estimate D2E/DX2 ! ! R21 R(14,16) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.2584 estimate D2E/DX2 ! ! R23 R(19,22) 1.467 estimate D2E/DX2 ! ! R24 R(20,22) 1.572 estimate D2E/DX2 ! ! R25 R(20,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.348 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.7716 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.9146 estimate D2E/DX2 ! ! A4 A(4,1,5) 111.2065 estimate D2E/DX2 ! ! A5 A(4,1,20) 108.0 estimate D2E/DX2 ! ! A6 A(5,1,20) 107.6108 estimate D2E/DX2 ! ! A7 A(1,2,7) 109.2426 estimate D2E/DX2 ! ! A8 A(1,2,10) 108.5985 estimate D2E/DX2 ! ! A9 A(1,2,14) 110.1746 estimate D2E/DX2 ! ! A10 A(7,2,10) 109.8745 estimate D2E/DX2 ! ! A11 A(7,2,14) 109.0639 estimate D2E/DX2 ! ! A12 A(10,2,14) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,8) 108.5242 estimate D2E/DX2 ! ! A14 A(4,3,9) 110.6049 estimate D2E/DX2 ! ! A15 A(4,3,11) 108.8611 estimate D2E/DX2 ! ! A16 A(8,3,9) 109.8752 estimate D2E/DX2 ! ! A17 A(8,3,11) 109.0672 estimate D2E/DX2 ! ! A18 A(9,3,11) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 110.8526 estimate D2E/DX2 ! ! A20 A(1,4,6) 109.9817 estimate D2E/DX2 ! ! A21 A(1,4,19) 107.9127 estimate D2E/DX2 ! ! A22 A(3,4,6) 108.9098 estimate D2E/DX2 ! ! A23 A(3,4,19) 110.2998 estimate D2E/DX2 ! ! A24 A(6,4,19) 108.8579 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.8738 estimate D2E/DX2 ! ! A26 A(2,7,18) 125.0631 estimate D2E/DX2 ! ! A27 A(8,7,18) 125.0631 estimate D2E/DX2 ! ! A28 A(3,8,7) 109.8742 estimate D2E/DX2 ! ! A29 A(3,8,17) 125.0629 estimate D2E/DX2 ! ! A30 A(7,8,17) 125.0629 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4719 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4747 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8738 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.4666 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.2564 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2576 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8743 estimate D2E/DX2 ! ! A38 A(2,14,15) 109.4741 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.4742 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.2578 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2562 estimate D2E/DX2 ! ! A42 A(15,14,16) 107.4643 estimate D2E/DX2 ! ! A43 A(4,19,21) 125.4389 estimate D2E/DX2 ! ! A44 A(4,19,22) 108.1616 estimate D2E/DX2 ! ! A45 A(21,19,22) 126.3995 estimate D2E/DX2 ! ! A46 A(1,20,22) 106.6257 estimate D2E/DX2 ! ! A47 A(1,20,23) 123.629 estimate D2E/DX2 ! ! A48 A(22,20,23) 129.7438 estimate D2E/DX2 ! ! A49 A(19,22,20) 109.2682 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -60.556 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.6169 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 59.2338 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 177.83 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 58.0029 estimate D2E/DX2 ! ! D6 D(5,1,2,14) -62.3802 estimate D2E/DX2 ! ! D7 D(20,1,2,7) 58.4136 estimate D2E/DX2 ! ! D8 D(20,1,2,10) -61.4135 estimate D2E/DX2 ! ! D9 D(20,1,2,14) 178.2034 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.6474 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -119.8508 estimate D2E/DX2 ! ! D12 D(2,1,4,19) 121.5305 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 121.3751 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.8768 estimate D2E/DX2 ! ! D15 D(5,1,4,19) -117.7418 estimate D2E/DX2 ! ! D16 D(20,1,4,3) -120.766 estimate D2E/DX2 ! ! D17 D(20,1,4,6) 118.7358 estimate D2E/DX2 ! ! D18 D(20,1,4,19) 0.1171 estimate D2E/DX2 ! ! D19 D(2,1,20,22) -118.2372 estimate D2E/DX2 ! ! D20 D(2,1,20,23) 61.3479 estimate D2E/DX2 ! ! D21 D(4,1,20,22) 0.9378 estimate D2E/DX2 ! ! D22 D(4,1,20,23) -179.477 estimate D2E/DX2 ! ! D23 D(5,1,20,22) 121.0826 estimate D2E/DX2 ! ! D24 D(5,1,20,23) -59.3323 estimate D2E/DX2 ! ! D25 D(1,2,7,8) 60.9304 estimate D2E/DX2 ! ! D26 D(1,2,7,18) -119.0696 estimate D2E/DX2 ! ! D27 D(10,2,7,8) 179.9683 estimate D2E/DX2 ! ! D28 D(10,2,7,18) -0.0317 estimate D2E/DX2 ! ! D29 D(14,2,7,8) -59.5415 estimate D2E/DX2 ! ! D30 D(14,2,7,18) 120.4585 estimate D2E/DX2 ! ! D31 D(1,2,14,11) -60.4138 estimate D2E/DX2 ! ! D32 D(1,2,14,15) 178.3653 estimate D2E/DX2 ! ! D33 D(1,2,14,16) 60.8052 estimate D2E/DX2 ! ! D34 D(7,2,14,11) 59.4841 estimate D2E/DX2 ! ! D35 D(7,2,14,15) -61.7367 estimate D2E/DX2 ! ! D36 D(7,2,14,16) -179.2968 estimate D2E/DX2 ! ! D37 D(10,2,14,11) 179.9743 estimate D2E/DX2 ! ! D38 D(10,2,14,15) 58.7535 estimate D2E/DX2 ! ! D39 D(10,2,14,16) -58.8066 estimate D2E/DX2 ! ! D40 D(8,3,4,1) 59.0118 estimate D2E/DX2 ! ! D41 D(8,3,4,6) -179.8555 estimate D2E/DX2 ! ! D42 D(8,3,4,19) -60.4489 estimate D2E/DX2 ! ! D43 D(9,3,4,1) 179.611 estimate D2E/DX2 ! ! D44 D(9,3,4,6) -59.2563 estimate D2E/DX2 ! ! D45 D(9,3,4,19) 60.1503 estimate D2E/DX2 ! ! D46 D(11,3,4,1) -59.5784 estimate D2E/DX2 ! ! D47 D(11,3,4,6) 61.5543 estimate D2E/DX2 ! ! D48 D(11,3,4,19) -179.039 estimate D2E/DX2 ! ! D49 D(4,3,8,7) -58.9821 estimate D2E/DX2 ! ! D50 D(4,3,8,17) 121.0179 estimate D2E/DX2 ! ! D51 D(9,3,8,7) 179.9679 estimate D2E/DX2 ! ! D52 D(9,3,8,17) -0.0321 estimate D2E/DX2 ! ! D53 D(11,3,8,7) 59.4778 estimate D2E/DX2 ! ! D54 D(11,3,8,17) -120.5222 estimate D2E/DX2 ! ! D55 D(4,3,11,12) 179.9308 estimate D2E/DX2 ! ! D56 D(4,3,11,13) -62.5073 estimate D2E/DX2 ! ! D57 D(4,3,11,14) 58.7134 estimate D2E/DX2 ! ! D58 D(8,3,11,12) 61.6822 estimate D2E/DX2 ! ! D59 D(8,3,11,13) 179.2441 estimate D2E/DX2 ! ! D60 D(8,3,11,14) -59.5352 estimate D2E/DX2 ! ! D61 D(9,3,11,12) -58.8097 estimate D2E/DX2 ! ! D62 D(9,3,11,13) 58.7523 estimate D2E/DX2 ! ! D63 D(9,3,11,14) 179.973 estimate D2E/DX2 ! ! D64 D(1,4,19,21) 178.8008 estimate D2E/DX2 ! ! D65 D(1,4,19,22) -1.2098 estimate D2E/DX2 ! ! D66 D(3,4,19,21) -59.9714 estimate D2E/DX2 ! ! D67 D(3,4,19,22) 120.018 estimate D2E/DX2 ! ! D68 D(6,4,19,21) 59.4668 estimate D2E/DX2 ! ! D69 D(6,4,19,22) -120.5438 estimate D2E/DX2 ! ! D70 D(2,7,8,3) 0.0517 estimate D2E/DX2 ! ! D71 D(2,7,8,17) -179.9483 estimate D2E/DX2 ! ! D72 D(18,7,8,3) -179.9483 estimate D2E/DX2 ! ! D73 D(18,7,8,17) 0.0517 estimate D2E/DX2 ! ! D74 D(3,11,14,2) 0.0447 estimate D2E/DX2 ! ! D75 D(3,11,14,15) 120.7941 estimate D2E/DX2 ! ! D76 D(3,11,14,16) -120.7038 estimate D2E/DX2 ! ! D77 D(12,11,14,2) -120.7007 estimate D2E/DX2 ! ! D78 D(12,11,14,15) 0.0487 estimate D2E/DX2 ! ! D79 D(12,11,14,16) 118.5509 estimate D2E/DX2 ! ! D80 D(13,11,14,2) 120.7943 estimate D2E/DX2 ! ! D81 D(13,11,14,15) -118.4563 estimate D2E/DX2 ! ! D82 D(13,11,14,16) 0.0458 estimate D2E/DX2 ! ! D83 D(4,19,22,20) 1.8018 estimate D2E/DX2 ! ! D84 D(21,19,22,20) -178.2089 estimate D2E/DX2 ! ! D85 D(1,20,22,19) -1.7274 estimate D2E/DX2 ! ! D86 D(23,20,22,19) 178.7219 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 -1.360917 0.286052 -0.241989 2 6 0 0.162867 0.320564 -0.231995 3 6 0 -0.708617 2.728341 -0.231424 4 6 0 -1.876700 1.730638 -0.231869 5 1 0 -1.732771 -0.283078 0.647847 6 1 0 -2.504483 1.906445 0.678613 7 6 0 0.657611 1.051716 -1.477000 8 6 0 0.138664 2.483518 -1.477040 9 1 0 -1.090133 3.782442 -0.231142 10 1 0 0.544371 -0.733532 -0.232242 11 6 0 0.146862 2.485898 1.009039 12 1 0 1.002993 3.207667 1.018963 13 1 0 -0.464629 2.677113 1.927465 14 6 0 0.664635 1.053666 1.009029 15 1 0 1.784383 1.046180 1.019839 16 1 0 0.316079 0.515390 1.927051 17 1 0 0.338326 3.209680 -2.237122 18 1 0 1.276830 0.622305 -2.236654 19 6 0 -2.753958 1.931635 -1.490742 20 6 0 -1.903793 -0.396989 -1.483461 21 8 0 -3.359289 2.991627 -1.796621 22 8 0 -2.752349 0.678787 -2.254015 23 8 0 -1.668614 -1.597745 -1.777477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524207 0.000000 3 C 2.527921 2.560640 0.000000 4 C 1.533937 2.479545 1.536174 0.000000 5 H 1.119818 2.175304 3.300099 2.202196 0.000000 6 H 2.186533 3.234035 2.174585 1.119821 2.321744 7 C 2.487156 1.526235 2.495819 2.904138 3.465627 8 C 2.933079 2.495815 1.526232 2.485754 3.958720 9 H 3.506876 3.681658 1.121018 2.197404 4.208807 10 H 2.160965 1.121010 3.681650 3.454521 2.482507 11 C 2.945809 2.495815 1.526228 2.490998 3.366111 12 H 3.964077 3.256696 2.173207 3.469701 4.450554 13 H 3.350677 3.257351 2.173236 2.748178 3.465305 14 C 2.501427 1.526220 2.495813 2.908007 2.768554 15 H 3.473170 2.173228 3.257357 3.929222 3.778316 16 H 2.751299 2.173226 3.256712 3.308481 2.543954 17 H 3.926268 3.521124 2.313137 3.333908 4.981149 18 H 3.324073 2.313141 3.521127 3.897732 4.265883 19 C 2.491565 3.562003 2.530621 1.547496 3.243661 20 C 1.517403 2.520344 3.572637 2.468605 2.141191 21 O 3.705471 4.689160 3.089535 2.497322 4.398259 22 O 2.477614 3.565862 3.531061 2.441767 3.222658 23 O 2.449713 3.069650 4.693282 3.675641 2.759468 6 7 8 9 10 6 H 0.000000 7 C 3.921233 0.000000 8 C 3.459203 1.522945 0.000000 9 H 2.519406 3.473274 2.179314 0.000000 10 H 4.134568 2.179301 3.473259 4.802668 0.000000 11 C 2.733967 2.915156 2.486094 2.179273 3.473258 12 H 3.756515 3.316209 2.738884 2.504856 4.160397 13 H 2.512880 3.935952 3.462961 2.504514 4.161119 14 C 3.298442 2.486039 2.915761 3.473248 2.179287 15 H 4.387581 2.739316 3.317942 4.161120 2.504538 16 H 3.383667 3.462925 3.936095 4.160391 2.504890 17 H 4.275687 2.310095 1.070000 2.528340 4.428422 18 H 4.944303 1.070000 2.310097 4.428437 2.528331 19 C 2.183798 3.523245 2.944831 2.789335 4.423338 20 C 3.215774 2.942716 3.531146 4.438241 2.769895 21 O 2.834625 4.472237 3.549082 2.867958 5.618065 22 O 3.188870 3.517194 3.495526 4.060498 4.117107 23 O 4.360093 3.538538 4.473614 5.627806 2.834064 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.522950 2.180437 2.180446 0.000000 15 H 2.180454 2.298391 2.922633 1.119825 0.000000 16 H 2.180431 2.923154 2.298380 1.119820 1.805737 17 H 3.331378 3.323232 4.274593 3.910546 4.168886 18 H 3.909518 4.166308 4.959314 3.330962 3.322954 19 C 3.869221 4.694844 4.181017 4.325097 5.261520 20 C 4.327676 5.263561 4.812038 3.861830 4.685284 21 O 4.518914 5.196508 4.727240 5.274404 6.178558 22 O 4.724256 5.586610 5.168341 4.739596 5.606695 23 O 5.266570 6.168432 5.783648 4.498738 5.170929 16 17 18 19 20 16 H 0.000000 17 H 4.959842 0.000000 18 H 4.274449 2.752326 0.000000 19 C 4.807514 3.428221 4.303253 0.000000 20 C 4.170355 4.313138 3.423831 2.478977 0.000000 21 O 5.788421 3.730140 5.225028 1.258400 3.701251 22 O 5.188763 3.994743 4.029612 1.467044 1.571972 23 O 4.704028 5.229763 3.716868 3.703609 1.258400 21 22 23 21 O 0.000000 22 O 2.434505 0.000000 23 O 4.890919 2.565964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139341 0.794742 -0.758947 2 6 0 1.055856 1.262811 0.063016 3 6 0 1.024804 -1.297616 0.051725 4 6 0 -0.146884 -0.739138 -0.769907 5 1 0 -0.069392 1.206909 -1.797801 6 1 0 -0.064198 -1.114708 -1.821624 7 6 0 0.920798 0.739265 1.490269 8 6 0 0.901563 -0.783544 1.483481 9 1 0 1.011236 -2.418541 0.046761 10 1 0 1.069435 2.383728 0.067946 11 6 0 2.333706 -0.791953 -0.548651 12 1 0 3.195446 -1.192359 0.043877 13 1 0 2.437684 -1.176750 -1.595126 14 6 0 2.351889 0.730876 -0.542537 15 1 0 3.223382 1.105846 0.052362 16 1 0 2.464289 1.121458 -1.585998 17 1 0 0.814602 -1.401065 2.352966 18 1 0 0.850151 1.351004 2.365303 19 6 0 -1.494288 -1.212747 -0.174140 20 6 0 -1.454089 1.265889 -0.165676 21 8 0 -1.855144 -2.411690 -0.048083 22 8 0 -2.265492 -0.026227 0.212682 23 8 0 -1.761454 2.478287 -0.027156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1708330 0.9172258 0.6435339 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 467.9098535959 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) = -0.698135840329E-01 A.U. after 15 cycles Convg = 0.6905D-08 -V/T = 0.9985 ********************************************************************** 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 -- -1.54768 -1.42399 -1.41789 -1.33967 -1.20840 Alpha occ. eigenvalues -- -1.19767 -1.13321 -0.97135 -0.88254 -0.85227 Alpha occ. eigenvalues -- -0.82109 -0.80023 -0.68092 -0.67579 -0.65629 Alpha occ. eigenvalues -- -0.63121 -0.62782 -0.59517 -0.57144 -0.56142 Alpha occ. eigenvalues -- -0.54771 -0.54243 -0.52205 -0.50977 -0.50753 Alpha occ. eigenvalues -- -0.50067 -0.47884 -0.46502 -0.45676 -0.43264 Alpha occ. eigenvalues -- -0.42641 -0.42343 -0.41587 -0.35312 Alpha virt. eigenvalues -- -0.00009 0.00124 0.01925 0.02239 0.07347 Alpha virt. eigenvalues -- 0.08641 0.09410 0.10110 0.11922 0.11997 Alpha virt. eigenvalues -- 0.12094 0.12427 0.12533 0.13210 0.13646 Alpha virt. eigenvalues -- 0.14388 0.14600 0.14744 0.15394 0.15833 Alpha virt. eigenvalues -- 0.16332 0.16473 0.16731 0.16851 0.17388 Alpha virt. eigenvalues -- 0.19258 0.20472 0.21913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067305 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139099 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860237 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865781 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 4.188390 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.176250 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.879063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885501 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.154539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902313 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 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 C 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 H 0.913151 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151395 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901060 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913964 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840396 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 3.679824 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.657212 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.268610 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267900 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.243890 Mulliken atomic charges: 1 1 C -0.137321 2 C -0.066285 3 C -0.067305 4 C -0.139099 5 H 0.139763 6 H 0.134219 7 C -0.188390 8 C -0.176250 9 H 0.120937 10 H 0.114499 11 C -0.154539 12 H 0.097687 13 H 0.086849 14 C -0.151395 15 H 0.098940 16 H 0.086036 17 H 0.159604 18 H 0.159486 19 C 0.320176 20 C 0.342788 21 O -0.268610 22 O -0.267900 23 O -0.243890 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002442 2 C 0.048215 3 C 0.053632 4 C -0.004879 7 C -0.028904 8 C -0.016646 11 C 0.029997 14 C 0.033580 19 C 0.320176 20 C 0.342788 21 O -0.268610 22 O -0.267900 23 O -0.243890 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5681 Y= 0.4264 Z= -1.6211 Tot= 4.8660 N-N= 4.679098535959D+02 E-N=-8.387551425831D+02 KE=-4.684750771494D+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 -0.008878450 0.010561055 -0.009433894 2 6 0.022960340 -0.001867659 -0.029788335 3 6 0.013790033 0.003050166 -0.028762070 4 6 -0.012888231 0.006634440 -0.016063665 5 1 -0.000681006 -0.000698741 0.002253123 6 1 -0.002233605 0.001301801 -0.000367189 7 6 -0.073110750 0.149705238 0.032867109 8 6 0.040090300 -0.161232036 0.033304621 9 1 -0.002478096 -0.000884875 -0.000259578 10 1 0.001311227 -0.001445556 -0.000135019 11 6 0.000808906 -0.002681434 0.000501419 12 1 -0.000373643 0.000219156 -0.000522339 13 1 -0.000357257 0.000233452 -0.000027665 14 6 -0.002956417 0.002684215 0.000381326 15 1 -0.000232545 -0.000555222 -0.000808293 16 1 -0.000134995 -0.000397865 -0.000003876 17 1 0.001396814 0.005302851 -0.005266773 18 1 0.004467620 -0.003183436 -0.005033966 19 6 0.000340411 -0.012367883 -0.006951287 20 6 -0.005573151 -0.001547361 -0.017070122 21 8 0.034402311 -0.085458396 0.002964439 22 8 0.028127041 -0.004433972 0.052382753 23 8 -0.037796860 0.097062062 -0.004160719 ------------------------------------------------------------------- Cartesian Forces: Max 0.161232036 RMS 0.034963308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.140256811 RMS 0.020416919 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 --- 0.00357 0.00374 0.00430 0.00441 0.00448 Eigenvalues --- 0.00478 0.00675 0.01312 0.02101 0.02841 Eigenvalues --- 0.03017 0.03783 0.04339 0.04544 0.04619 Eigenvalues --- 0.04826 0.04850 0.05075 0.05205 0.05409 Eigenvalues --- 0.05540 0.06240 0.07633 0.07774 0.07900 Eigenvalues --- 0.07901 0.07950 0.09042 0.09963 0.10279 Eigenvalues --- 0.12337 0.15722 0.16000 0.16000 0.18455 Eigenvalues --- 0.21661 0.24799 0.24998 0.25000 0.25123 Eigenvalues --- 0.25633 0.26156 0.27192 0.27516 0.27624 Eigenvalues --- 0.29106 0.29640 0.29835 0.29870 0.30058 Eigenvalues --- 0.31461 0.31462 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.34926 0.37230 Eigenvalues --- 0.37230 0.80209 0.80209 RFO step: Lambda=-1.38950530D-01 EMin= 3.57038215D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03377810 RMS(Int)= 0.00060484 Iteration 2 RMS(Cart)= 0.00069863 RMS(Int)= 0.00010291 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00010291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88033 0.00085 0.00000 0.00422 0.00414 2.88448 R2 2.89872 -0.03142 0.00000 -0.02942 -0.02968 2.86904 R3 2.11615 0.00237 0.00000 0.00288 0.00288 2.11902 R4 2.86748 -0.01288 0.00000 -0.01383 -0.01385 2.85362 R5 2.88417 -0.02328 0.00000 -0.03328 -0.03319 2.85097 R6 2.11840 0.00181 0.00000 0.00220 0.00220 2.12060 R7 2.88414 -0.00329 0.00000 -0.00224 -0.00227 2.88186 R8 2.90295 -0.00713 0.00000 -0.00786 -0.00792 2.89503 R9 2.88416 -0.02168 0.00000 -0.03161 -0.03143 2.85273 R10 2.11842 0.00001 0.00000 0.00001 0.00001 2.11843 R11 2.88415 -0.00220 0.00000 -0.00111 -0.00117 2.88298 R12 2.11615 0.00116 0.00000 0.00140 0.00140 2.11756 R13 2.92434 -0.03002 0.00000 -0.03928 -0.03928 2.88506 R14 2.87795 -0.14026 0.00000 -0.18771 -0.18734 2.69061 R15 2.02201 0.00744 0.00000 0.00802 0.00802 2.03003 R16 2.02201 0.00760 0.00000 0.00820 0.00820 2.03021 R17 2.11617 -0.00015 0.00000 -0.00018 -0.00018 2.11598 R18 2.11615 0.00021 0.00000 0.00026 0.00026 2.11640 R19 2.87796 -0.00770 0.00000 -0.00442 -0.00457 2.87339 R20 2.11616 -0.00024 0.00000 -0.00029 -0.00029 2.11588 R21 2.11615 0.00023 0.00000 0.00028 0.00028 2.11643 R22 2.37803 -0.08925 0.00000 -0.05230 -0.05230 2.32573 R23 2.77231 -0.07715 0.00000 -0.08848 -0.08844 2.68387 R24 2.97060 -0.09237 0.00000 -0.13119 -0.13117 2.83943 R25 2.37803 -0.09871 0.00000 -0.05784 -0.05784 2.32019 A1 1.89103 -0.00242 0.00000 -0.00105 -0.00119 1.88984 A2 1.91588 -0.00152 0.00000 0.00047 0.00046 1.91634 A3 1.95328 0.01197 0.00000 0.01199 0.01207 1.96535 A4 1.94092 0.00887 0.00000 0.01060 0.01068 1.95160 A5 1.88496 -0.01812 0.00000 -0.02594 -0.02596 1.85900 A6 1.87816 0.00132 0.00000 0.00389 0.00382 1.88198 A7 1.90664 -0.00613 0.00000 -0.00591 -0.00613 1.90051 A8 1.89540 0.00014 0.00000 0.00343 0.00345 1.89885 A9 1.92291 0.00514 0.00000 -0.00202 -0.00192 1.92099 A10 1.91767 0.00877 0.00000 0.01192 0.01207 1.92974 A11 1.90352 -0.00581 0.00000 -0.00842 -0.00848 1.89505 A12 1.91767 -0.00203 0.00000 0.00109 0.00102 1.91869 A13 1.89411 -0.00457 0.00000 -0.00231 -0.00239 1.89171 A14 1.93042 -0.00419 0.00000 -0.00570 -0.00570 1.92472 A15 1.89998 0.00834 0.00000 0.00357 0.00363 1.90361 A16 1.91768 0.00944 0.00000 0.01244 0.01253 1.93022 A17 1.90358 -0.00777 0.00000 -0.01080 -0.01082 1.89276 A18 1.91763 -0.00138 0.00000 0.00255 0.00251 1.92015 A19 1.93474 -0.00596 0.00000 -0.00918 -0.00923 1.92551 A20 1.91954 0.01084 0.00000 0.01589 0.01592 1.93546 A21 1.88343 -0.01887 0.00000 -0.02892 -0.02884 1.85459 A22 1.90083 -0.00076 0.00000 0.00306 0.00308 1.90391 A23 1.92509 0.01492 0.00000 0.01819 0.01801 1.94310 A24 1.89993 -0.00001 0.00000 0.00114 0.00112 1.90104 A25 1.91766 0.01745 0.00000 0.02682 0.02701 1.94467 A26 2.18276 -0.00902 0.00000 -0.01396 -0.01406 2.16870 A27 2.18276 -0.00842 0.00000 -0.01286 -0.01295 2.16981 A28 1.91767 0.01908 0.00000 0.02890 0.02916 1.94683 A29 2.18276 -0.00972 0.00000 -0.01478 -0.01491 2.16785 A30 2.18276 -0.00937 0.00000 -0.01412 -0.01426 2.16850 A31 1.91065 0.00282 0.00000 0.00102 0.00100 1.91164 A32 1.91069 0.00176 0.00000 0.00291 0.00296 1.91365 A33 1.91766 -0.00863 0.00000 -0.00993 -0.01005 1.90761 A34 1.87565 -0.00129 0.00000 -0.00040 -0.00041 1.87523 A35 1.92434 -0.00302 0.00000 -0.00449 -0.00455 1.91979 A36 1.92436 0.00858 0.00000 0.01117 0.01128 1.93564 A37 1.91767 -0.00866 0.00000 -0.00964 -0.00973 1.90794 A38 1.91068 0.00157 0.00000 -0.00081 -0.00085 1.90984 A39 1.91069 0.00286 0.00000 0.00413 0.00419 1.91487 A40 1.92436 -0.00210 0.00000 -0.00343 -0.00350 1.92086 A41 1.92433 0.00781 0.00000 0.01025 0.01035 1.93468 A42 1.87561 -0.00125 0.00000 -0.00025 -0.00025 1.87535 A43 2.18932 0.01568 0.00000 0.02161 0.02163 2.21095 A44 1.88778 0.02334 0.00000 0.03431 0.03428 1.92206 A45 2.20609 -0.03902 0.00000 -0.05593 -0.05591 2.15017 A46 1.86097 0.01880 0.00000 0.03139 0.03132 1.89229 A47 2.15773 0.03046 0.00000 0.04081 0.04084 2.19858 A48 2.26446 -0.04925 0.00000 -0.07217 -0.07214 2.19231 A49 1.90709 -0.00501 0.00000 -0.01057 -0.01056 1.89653 D1 -1.05690 0.01664 0.00000 0.02856 0.02869 -1.02821 D2 3.13491 0.00955 0.00000 0.01555 0.01563 -3.13265 D3 1.03383 0.00883 0.00000 0.01330 0.01339 1.04722 D4 3.10372 0.00822 0.00000 0.01594 0.01605 3.11976 D5 1.01234 0.00112 0.00000 0.00293 0.00298 1.01533 D6 -1.08874 0.00041 0.00000 0.00068 0.00075 -1.08799 D7 1.01951 -0.00008 0.00000 0.00308 0.00309 1.02260 D8 -1.07187 -0.00717 0.00000 -0.00993 -0.00997 -1.08184 D9 3.11024 -0.00789 0.00000 -0.01218 -0.01221 3.09803 D10 0.01130 -0.00023 0.00000 0.00041 0.00036 0.01166 D11 -2.09179 -0.00253 0.00000 -0.00791 -0.00792 -2.09971 D12 2.12111 0.00249 0.00000 -0.00120 -0.00102 2.12009 D13 2.11839 0.00179 0.00000 0.00685 0.00679 2.12519 D14 0.01530 -0.00051 0.00000 -0.00147 -0.00149 0.01382 D15 -2.05498 0.00450 0.00000 0.00523 0.00542 -2.04957 D16 -2.10776 -0.00259 0.00000 0.00181 0.00159 -2.10618 D17 2.07233 -0.00490 0.00000 -0.00651 -0.00669 2.06564 D18 0.00204 0.00012 0.00000 0.00019 0.00021 0.00225 D19 -2.06363 0.00526 0.00000 0.00615 0.00633 -2.05730 D20 1.07072 0.00613 0.00000 0.01077 0.01104 1.08177 D21 0.01637 -0.00221 0.00000 -0.00464 -0.00471 0.01166 D22 -3.13246 -0.00134 0.00000 -0.00002 0.00001 -3.13245 D23 2.11329 -0.00099 0.00000 -0.00427 -0.00427 2.10902 D24 -1.03554 -0.00012 0.00000 0.00035 0.00045 -1.03509 D25 1.06344 -0.00424 0.00000 -0.01143 -0.01146 1.05197 D26 -2.07816 -0.00217 0.00000 -0.00838 -0.00833 -2.08649 D27 3.14104 -0.00253 0.00000 -0.00368 -0.00375 3.13729 D28 -0.00055 -0.00047 0.00000 -0.00062 -0.00061 -0.00117 D29 -1.03920 -0.00326 0.00000 -0.00027 -0.00042 -1.03961 D30 2.10240 -0.00119 0.00000 0.00279 0.00271 2.10511 D31 -1.05442 -0.00498 0.00000 -0.00894 -0.00898 -1.06340 D32 3.11306 0.00210 0.00000 0.00191 0.00194 3.11501 D33 1.06125 0.00102 0.00000 0.00027 0.00030 1.06155 D34 1.03819 -0.01298 0.00000 -0.02267 -0.02282 1.01537 D35 -1.07751 -0.00591 0.00000 -0.01181 -0.01190 -1.08941 D36 -3.12932 -0.00698 0.00000 -0.01345 -0.01354 3.14032 D37 3.14114 -0.00709 0.00000 -0.01260 -0.01268 3.12847 D38 1.02544 -0.00001 0.00000 -0.00175 -0.00175 1.02369 D39 -1.02637 -0.00108 0.00000 -0.00339 -0.00340 -1.02977 D40 1.02995 -0.01638 0.00000 -0.02831 -0.02842 1.00153 D41 -3.13907 -0.00718 0.00000 -0.01237 -0.01249 3.13163 D42 -1.05503 0.00132 0.00000 0.00186 0.00192 -1.05311 D43 3.13480 -0.01022 0.00000 -0.01796 -0.01801 3.11680 D44 -1.03422 -0.00102 0.00000 -0.00201 -0.00208 -1.03629 D45 1.04982 0.00748 0.00000 0.01222 0.01233 1.06215 D46 -1.03984 -0.00919 0.00000 -0.01606 -0.01613 -1.05597 D47 1.07433 0.00002 0.00000 -0.00012 -0.00020 1.07413 D48 -3.12482 0.00851 0.00000 0.01412 0.01421 -3.11061 D49 -1.02943 0.00102 0.00000 0.00470 0.00477 -1.02466 D50 2.11216 -0.00137 0.00000 0.00143 0.00145 2.11361 D51 3.14103 0.00326 0.00000 0.00556 0.00563 -3.13653 D52 -0.00056 0.00087 0.00000 0.00228 0.00230 0.00174 D53 1.03808 0.00400 0.00000 0.00152 0.00167 1.03975 D54 -2.10351 0.00161 0.00000 -0.00175 -0.00166 -2.10517 D55 3.14038 0.00026 0.00000 0.00366 0.00365 -3.13915 D56 -1.09096 0.00137 0.00000 0.00546 0.00547 -1.08549 D57 1.02474 0.00765 0.00000 0.01485 0.01492 1.03966 D58 1.07656 0.00540 0.00000 0.01058 0.01064 1.08719 D59 3.12840 0.00652 0.00000 0.01238 0.01245 3.14085 D60 -1.03909 0.01280 0.00000 0.02176 0.02191 -1.01718 D61 -1.02642 -0.00050 0.00000 0.00048 0.00048 -1.02594 D62 1.02542 0.00061 0.00000 0.00228 0.00230 1.02772 D63 3.14112 0.00689 0.00000 0.01166 0.01175 -3.13031 D64 3.12066 0.00252 0.00000 0.00367 0.00374 3.12440 D65 -0.02111 0.00213 0.00000 0.00476 0.00475 -0.01637 D66 -1.04670 -0.00766 0.00000 -0.01480 -0.01502 -1.06172 D67 2.09471 -0.00805 0.00000 -0.01370 -0.01402 2.08069 D68 1.03789 0.00037 0.00000 0.00059 0.00052 1.03841 D69 -2.10389 -0.00002 0.00000 0.00169 0.00153 -2.10236 D70 0.00090 -0.00088 0.00000 -0.00105 -0.00101 -0.00011 D71 -3.14069 0.00151 0.00000 0.00222 0.00232 -3.13837 D72 -3.14069 -0.00294 0.00000 -0.00411 -0.00414 3.13835 D73 0.00090 -0.00055 0.00000 -0.00084 -0.00082 0.00009 D74 0.00078 0.00100 0.00000 0.00158 0.00160 0.00238 D75 2.10825 -0.00398 0.00000 -0.00784 -0.00784 2.10042 D76 -2.10668 -0.00198 0.00000 -0.00391 -0.00391 -2.11058 D77 -2.10662 0.00498 0.00000 0.00959 0.00961 -2.09702 D78 0.00085 0.00001 0.00000 0.00017 0.00017 0.00102 D79 2.06910 0.00200 0.00000 0.00410 0.00410 2.07321 D80 2.10826 0.00312 0.00000 0.00594 0.00595 2.11421 D81 -2.06745 -0.00185 0.00000 -0.00348 -0.00348 -2.07093 D82 0.00080 0.00014 0.00000 0.00045 0.00045 0.00125 D83 0.03145 -0.00337 0.00000 -0.00751 -0.00758 0.02387 D84 -3.11033 -0.00375 0.00000 -0.00638 -0.00661 -3.11694 D85 -0.03015 0.00362 0.00000 0.00787 0.00791 -0.02224 D86 3.11929 0.00220 0.00000 0.00218 0.00258 3.12187 Item Value Threshold Converged? Maximum Force 0.140257 0.000450 NO RMS Force 0.020417 0.000300 NO Maximum Displacement 0.193431 0.001800 NO RMS Displacement 0.033802 0.001200 NO Predicted change in Energy=-6.227499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361061 0.298464 -0.238230 2 6 0 0.164856 0.336691 -0.234950 3 6 0 -0.700419 2.713254 -0.235364 4 6 0 -1.873246 1.727660 -0.228387 5 1 0 -1.728348 -0.281994 0.648095 6 1 0 -2.507118 1.918803 0.675678 7 6 0 0.637098 1.094992 -1.450702 8 6 0 0.149969 2.432878 -1.450732 9 1 0 -1.079462 3.768087 -0.254162 10 1 0 0.552942 -0.716105 -0.251681 11 6 0 0.149194 2.485799 1.011194 12 1 0 1.007876 3.204441 1.015175 13 1 0 -0.463206 2.689381 1.926516 14 6 0 0.667514 1.056337 1.012094 15 1 0 1.787171 1.053864 1.017603 16 1 0 0.325952 0.509063 1.927602 17 1 0 0.358610 3.152237 -2.220923 18 1 0 1.259466 0.676992 -2.220076 19 6 0 -2.735342 1.881433 -1.478981 20 6 0 -1.922785 -0.350227 -1.480803 21 8 0 -3.348361 2.889268 -1.829916 22 8 0 -2.744790 0.668743 -2.218160 23 8 0 -1.739141 -1.511740 -1.833839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526399 0.000000 3 C 2.503531 2.529180 0.000000 4 C 1.518233 2.467528 1.531981 0.000000 5 H 1.121340 2.178706 3.287651 2.197254 0.000000 6 H 2.184988 3.236011 2.173778 1.120564 2.334685 7 C 2.469248 1.508670 2.425855 2.862891 3.449112 8 C 2.882550 2.423292 1.509600 2.466750 3.911991 9 H 3.481068 3.650092 1.121025 2.189543 4.199794 10 H 2.166319 1.122172 3.651258 3.443678 2.490448 11 C 2.937068 2.484308 1.525609 2.490301 3.364176 12 H 3.953175 3.239983 2.173335 3.468168 4.447122 13 H 3.347948 3.256002 2.174986 2.748951 3.473329 14 C 2.500560 1.525016 2.484506 2.906016 2.768353 15 H 3.472623 2.171435 3.242161 3.924938 3.778878 16 H 2.753397 2.175384 3.254277 3.312060 2.546185 17 H 3.877159 3.450931 2.292748 3.313729 4.937671 18 H 3.307289 2.292313 3.453490 3.858058 4.251245 19 C 2.435960 3.513543 2.525752 1.526709 3.196702 20 C 1.510073 2.526311 3.525650 2.426646 2.138847 21 O 3.632505 4.626257 3.095993 2.467832 4.338420 22 O 2.443754 3.536866 3.505846 2.416628 3.186295 23 O 2.442488 3.098120 4.635153 3.617896 2.769907 6 7 8 9 10 6 H 0.000000 7 C 3.884102 0.000000 8 C 3.441802 1.423809 0.000000 9 H 2.514489 3.394660 2.173951 0.000000 10 H 4.143272 2.173662 3.393553 4.772077 0.000000 11 C 2.736795 2.869377 2.462494 2.180592 3.465552 12 H 3.758099 3.266160 2.722501 2.507168 4.145186 13 H 2.517134 3.893372 3.442032 2.509728 4.168265 14 C 3.306858 2.463288 2.868489 3.465388 2.179863 15 H 4.393853 2.723397 3.267229 4.147526 2.503436 16 H 3.403082 3.442828 3.891680 4.166116 2.510346 17 H 4.257235 2.214283 1.074338 2.513060 4.345083 18 H 4.910666 1.074245 2.214951 4.346293 2.512861 19 C 2.167034 3.463039 2.937671 2.793131 4.366495 20 C 3.184391 2.939824 3.470286 4.379080 2.788159 21 O 2.815580 4.387153 3.548294 2.898832 5.541634 22 O 3.161239 3.493973 3.475737 4.029458 4.081652 23 O 4.319269 3.548008 4.390389 5.550416 2.896533 11 12 13 14 15 11 C 0.000000 12 H 1.119731 0.000000 13 H 1.119953 1.805522 0.000000 14 C 1.520532 2.174904 2.186670 0.000000 15 H 2.175649 2.287420 2.926642 1.119673 0.000000 16 H 2.185986 2.926193 2.318741 1.119968 1.805565 17 H 3.306747 3.301001 4.253336 3.865310 4.114852 18 H 3.865953 4.113168 4.920522 3.307754 3.301980 19 C 3.858338 4.688587 4.172864 4.297170 5.231723 20 C 4.306528 5.239689 4.793684 3.860389 4.687992 21 O 4.524111 5.212550 4.740766 5.250134 6.152297 22 O 4.701655 5.564775 5.144604 4.714721 5.581859 23 O 5.257408 6.156732 5.780804 4.526184 5.210367 16 17 18 19 20 16 H 0.000000 17 H 4.919116 0.000000 18 H 4.254748 2.634080 0.000000 19 C 4.781185 3.426071 4.237734 0.000000 20 C 4.172819 4.244972 3.424678 2.374986 0.000000 21 O 5.769307 3.736800 5.126252 1.230723 3.556469 22 O 5.161618 3.974776 4.004265 1.420243 1.502561 23 O 4.743068 5.128652 3.732475 3.554147 1.227792 21 22 23 21 O 0.000000 22 O 2.333615 0.000000 23 O 4.685987 2.431777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138524 0.778344 -0.760389 2 6 0 1.051506 1.257777 0.066574 3 6 0 1.040069 -1.271374 0.062559 4 6 0 -0.133319 -0.739867 -0.766674 5 1 0 -0.074627 1.199628 -1.797615 6 1 0 -0.051827 -1.134900 -1.812127 7 6 0 0.929037 0.704925 1.464945 8 6 0 0.922698 -0.718868 1.462506 9 1 0 1.028194 -2.392220 0.078734 10 1 0 1.050571 2.379801 0.084791 11 6 0 2.346948 -0.771712 -0.545627 12 1 0 3.210430 -1.158080 0.053468 13 1 0 2.454895 -1.171213 -1.586320 14 6 0 2.352558 0.748810 -0.544894 15 1 0 3.219099 1.129324 0.053423 16 1 0 2.462191 1.147516 -1.585731 17 1 0 0.841267 -1.324607 2.346051 18 1 0 0.853149 1.309444 2.349704 19 6 0 -1.472499 -1.174389 -0.176227 20 6 0 -1.462994 1.200570 -0.170623 21 8 0 -1.868175 -2.329658 -0.023014 22 8 0 -2.238224 -0.035334 0.188888 23 8 0 -1.844379 2.356245 -0.008033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402758 0.9123141 0.6579715 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 471.7947284558 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) = -0.130495991242 A.U. after 13 cycles Convg = 0.7220D-08 -V/T = 0.9972 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 -0.001432397 -0.000994244 0.002033796 2 6 0.018398273 -0.016070520 -0.017302286 3 6 0.004783507 0.014139774 -0.016372701 4 6 -0.011267033 0.011680059 -0.002047151 5 1 0.000019025 -0.000461723 0.001732335 6 1 -0.001743245 0.001209981 0.000337273 7 6 -0.041739909 0.090028237 0.015976412 8 6 0.026024350 -0.094757921 0.015970111 9 1 -0.001956627 -0.000228453 -0.000160847 10 1 0.000736922 -0.000829547 -0.000088133 11 6 0.000217952 -0.000571707 0.003768911 12 1 -0.000494121 0.000842310 -0.000421358 13 1 -0.000077683 -0.000444422 -0.000173108 14 6 -0.001760349 0.000799174 0.003715118 15 1 0.000171928 -0.000935923 -0.000511211 16 1 -0.000356121 0.000202967 -0.000224697 17 1 0.000257394 0.008348824 -0.004956708 18 1 0.005588913 -0.006189784 -0.004828499 19 6 0.007850156 -0.015092875 0.001660965 20 6 -0.012674097 0.025865058 -0.012636456 21 8 0.007646291 -0.033037152 -0.006675182 22 8 0.023587440 -0.020814101 0.032942391 23 8 -0.021780567 0.037311986 -0.011738975 ------------------------------------------------------------------- Cartesian Forces: Max 0.094757921 RMS 0.020311296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071948668 RMS 0.011015727 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= -6.07D-02 DEPred=-6.23D-02 R= 9.74D-01 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3597D-01 Trust test= 9.74D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00374 0.00430 0.00441 0.00452 Eigenvalues --- 0.00484 0.00680 0.01218 0.02126 0.02849 Eigenvalues --- 0.03028 0.03763 0.04301 0.04555 0.04610 Eigenvalues --- 0.04865 0.04914 0.05088 0.05191 0.05463 Eigenvalues --- 0.05552 0.06273 0.07521 0.07794 0.07812 Eigenvalues --- 0.07825 0.07963 0.09001 0.09770 0.10175 Eigenvalues --- 0.12261 0.15825 0.15896 0.16000 0.18478 Eigenvalues --- 0.19064 0.22927 0.24761 0.25000 0.25046 Eigenvalues --- 0.25379 0.26619 0.27114 0.27528 0.27735 Eigenvalues --- 0.29255 0.29591 0.29841 0.29997 0.31460 Eigenvalues --- 0.31461 0.31578 0.31581 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.32938 0.36916 0.37230 Eigenvalues --- 0.41391 0.80191 0.91349 RFO step: Lambda=-1.81861285D-02 EMin= 3.46250752D-03 Quartic linear search produced a step of 0.83365. Iteration 1 RMS(Cart)= 0.05235959 RMS(Int)= 0.00471178 Iteration 2 RMS(Cart)= 0.00529221 RMS(Int)= 0.00050504 Iteration 3 RMS(Cart)= 0.00001604 RMS(Int)= 0.00050482 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88448 0.00394 0.00345 0.02169 0.02515 2.90962 R2 2.86904 -0.00475 -0.02474 0.07397 0.04861 2.91765 R3 2.11902 0.00160 0.00240 0.00239 0.00479 2.12381 R4 2.85362 0.00064 -0.01155 0.03971 0.02827 2.88190 R5 2.85097 -0.00492 -0.02767 0.03832 0.01088 2.86186 R6 2.12060 0.00103 0.00183 0.00081 0.00264 2.12324 R7 2.88186 0.00258 -0.00190 0.02257 0.02079 2.90265 R8 2.89503 0.00020 -0.00660 0.02414 0.01714 2.91217 R9 2.85273 -0.00395 -0.02620 0.03764 0.01180 2.86453 R10 2.11843 0.00045 0.00001 0.00242 0.00243 2.12086 R11 2.88298 0.00308 -0.00097 0.02244 0.02125 2.90423 R12 2.11756 0.00146 0.00117 0.00487 0.00604 2.12360 R13 2.88506 -0.01014 -0.03275 0.03189 -0.00099 2.88407 R14 2.69061 -0.07195 -0.15618 -0.01622 -0.17166 2.51895 R15 2.03003 0.00910 0.00669 0.02579 0.03248 2.06251 R16 2.03021 0.00919 0.00683 0.02584 0.03268 2.06288 R17 2.11598 0.00016 -0.00015 0.00127 0.00112 2.11710 R18 2.11640 -0.00018 0.00021 -0.00154 -0.00133 2.11508 R19 2.87339 0.00212 -0.00381 0.02920 0.02524 2.89863 R20 2.11588 0.00017 -0.00024 0.00156 0.00132 2.11720 R21 2.11643 -0.00017 0.00023 -0.00156 -0.00133 2.11511 R22 2.32573 -0.02896 -0.04360 0.02104 -0.02256 2.30317 R23 2.68387 -0.03719 -0.07373 -0.00395 -0.07771 2.60616 R24 2.83943 -0.06733 -0.10935 -0.13947 -0.24871 2.59072 R25 2.32019 -0.03518 -0.04822 0.01630 -0.03192 2.28827 A1 1.88984 -0.00061 -0.00099 0.01434 0.01307 1.90291 A2 1.91634 -0.00186 0.00038 -0.01185 -0.01157 1.90477 A3 1.96535 0.00823 0.01006 0.00985 0.02077 1.98612 A4 1.95160 0.00574 0.00890 0.00843 0.01730 1.96890 A5 1.85900 -0.01284 -0.02164 -0.02524 -0.04690 1.81209 A6 1.88198 0.00135 0.00319 0.00449 0.00731 1.88929 A7 1.90051 -0.00249 -0.00511 -0.00401 -0.01060 1.88991 A8 1.89885 0.00081 0.00287 0.01273 0.01588 1.91472 A9 1.92099 -0.00041 -0.00160 -0.03655 -0.03845 1.88254 A10 1.92974 0.00550 0.01006 0.02287 0.03327 1.96301 A11 1.89505 -0.00396 -0.00707 -0.01035 -0.01818 1.87686 A12 1.91869 0.00052 0.00085 0.01472 0.01567 1.93436 A13 1.89171 -0.00136 -0.00200 0.00009 -0.00293 1.88878 A14 1.92472 -0.00209 -0.00475 0.00535 0.00093 1.92565 A15 1.90361 0.00165 0.00302 -0.03104 -0.02839 1.87522 A16 1.93022 0.00569 0.01045 0.02087 0.03154 1.96176 A17 1.89276 -0.00500 -0.00902 -0.01111 -0.02040 1.87235 A18 1.92015 0.00101 0.00210 0.01462 0.01676 1.93691 A19 1.92551 -0.00365 -0.00770 0.00037 -0.00705 1.91846 A20 1.93546 0.00728 0.01327 0.01286 0.02567 1.96113 A21 1.85459 -0.01359 -0.02404 -0.03094 -0.05445 1.80014 A22 1.90391 -0.00102 0.00257 -0.00639 -0.00372 1.90020 A23 1.94310 0.01062 0.01501 0.02154 0.03578 1.97888 A24 1.90104 0.00042 0.00093 0.00268 0.00371 1.90475 A25 1.94467 0.01088 0.02251 0.02297 0.04577 1.99043 A26 2.16870 -0.00862 -0.01172 -0.04220 -0.05407 2.11464 A27 2.16981 -0.00226 -0.01080 0.01925 0.00830 2.17811 A28 1.94683 0.01180 0.02431 0.02139 0.04611 1.99294 A29 2.16785 -0.00907 -0.01243 -0.04196 -0.05460 2.11325 A30 2.16850 -0.00273 -0.01189 0.02059 0.00850 2.17700 A31 1.91164 0.00084 0.00083 -0.00614 -0.00528 1.90637 A32 1.91365 0.00074 0.00246 -0.00300 -0.00048 1.91317 A33 1.90761 -0.00356 -0.00838 0.01514 0.00647 1.91408 A34 1.87523 -0.00048 -0.00034 -0.00290 -0.00327 1.87196 A35 1.91979 -0.00230 -0.00379 -0.00110 -0.00484 1.91495 A36 1.93564 0.00482 0.00940 -0.00250 0.00700 1.94264 A37 1.90794 -0.00343 -0.00811 0.01620 0.00814 1.91608 A38 1.90984 0.00008 -0.00070 -0.00639 -0.00715 1.90269 A39 1.91487 0.00133 0.00349 -0.00293 0.00048 1.91536 A40 1.92086 -0.00186 -0.00292 -0.00193 -0.00490 1.91596 A41 1.93468 0.00436 0.00863 -0.00243 0.00616 1.94084 A42 1.87535 -0.00043 -0.00021 -0.00303 -0.00322 1.87213 A43 2.21095 0.01666 0.01803 0.05607 0.07424 2.28519 A44 1.92206 0.01052 0.02858 -0.00398 0.02413 1.94619 A45 2.15017 -0.02718 -0.04661 -0.05210 -0.09852 2.05166 A46 1.89229 0.01287 0.02611 0.02487 0.05086 1.94315 A47 2.19858 0.02567 0.03405 0.06746 0.10143 2.30001 A48 2.19231 -0.03854 -0.06014 -0.09229 -0.15244 2.03988 A49 1.89653 0.00311 -0.00880 0.03577 0.02667 1.92320 D1 -1.02821 0.01156 0.02392 0.03312 0.05700 -0.97121 D2 -3.13265 0.00587 0.01303 0.00013 0.01314 -3.11951 D3 1.04722 0.00497 0.01117 -0.00358 0.00783 1.05505 D4 3.11976 0.00603 0.01338 0.02099 0.03459 -3.12883 D5 1.01533 0.00035 0.00249 -0.01200 -0.00928 1.00604 D6 -1.08799 -0.00055 0.00062 -0.01571 -0.01459 -1.10258 D7 1.02260 0.00019 0.00257 0.01701 0.01966 1.04225 D8 -1.08184 -0.00550 -0.00831 -0.01598 -0.02421 -1.10605 D9 3.09803 -0.00640 -0.01018 -0.01969 -0.02952 3.06851 D10 0.01166 -0.00020 0.00030 -0.00157 -0.00141 0.01026 D11 -2.09971 -0.00129 -0.00660 -0.00227 -0.00902 -2.10873 D12 2.12009 0.00232 -0.00085 0.00587 0.00554 2.12563 D13 2.12519 0.00068 0.00566 -0.00150 0.00413 2.12932 D14 0.01382 -0.00042 -0.00124 -0.00220 -0.00349 0.01033 D15 -2.04957 0.00320 0.00451 0.00594 0.01108 -2.03849 D16 -2.10618 -0.00235 0.00132 -0.00681 -0.00639 -2.11257 D17 2.06564 -0.00345 -0.00558 -0.00751 -0.01401 2.05163 D18 0.00225 0.00017 0.00017 0.00063 0.00055 0.00281 D19 -2.05730 0.00264 0.00527 -0.01812 -0.01218 -2.06949 D20 1.08177 0.00375 0.00921 -0.00020 0.01029 1.09206 D21 0.01166 -0.00161 -0.00392 -0.01109 -0.01484 -0.00317 D22 -3.13245 -0.00050 0.00001 0.00684 0.00764 -3.12481 D23 2.10902 -0.00113 -0.00356 -0.01254 -0.01605 2.09298 D24 -1.03509 -0.00002 0.00038 0.00539 0.00643 -1.02866 D25 1.05197 -0.00421 -0.00956 -0.02388 -0.03363 1.01834 D26 -2.08649 -0.00315 -0.00694 -0.03269 -0.03952 -2.12601 D27 3.13729 -0.00143 -0.00312 0.00308 -0.00017 3.13712 D28 -0.00117 -0.00038 -0.00051 -0.00573 -0.00606 -0.00723 D29 -1.03961 0.00007 -0.00035 0.02867 0.02802 -1.01159 D30 2.10511 0.00113 0.00226 0.01986 0.02213 2.12724 D31 -1.06340 -0.00344 -0.00749 0.00052 -0.00709 -1.07049 D32 3.11501 0.00092 0.00162 -0.00317 -0.00167 3.11334 D33 1.06155 0.00061 0.00025 0.00600 0.00614 1.06769 D34 1.01537 -0.00910 -0.01903 -0.03211 -0.05109 0.96428 D35 -1.08941 -0.00475 -0.00992 -0.03580 -0.04567 -1.13507 D36 3.14032 -0.00505 -0.01129 -0.02663 -0.03786 3.10246 D37 3.12847 -0.00451 -0.01057 -0.00153 -0.01207 3.11640 D38 1.02369 -0.00016 -0.00146 -0.00522 -0.00665 1.01704 D39 -1.02977 -0.00046 -0.00283 0.00394 0.00116 -1.02861 D40 1.00153 -0.01121 -0.02369 -0.02776 -0.05143 0.95010 D41 3.13163 -0.00516 -0.01041 -0.01570 -0.02647 3.10516 D42 -1.05311 0.00136 0.00160 -0.00302 -0.00116 -1.05428 D43 3.11680 -0.00636 -0.01501 0.00123 -0.01376 3.10303 D44 -1.03629 -0.00031 -0.00173 0.01329 0.01120 -1.02509 D45 1.06215 0.00621 0.01028 0.02597 0.03651 1.09866 D46 -1.05597 -0.00538 -0.01345 0.00284 -0.01052 -1.06649 D47 1.07413 0.00068 -0.00017 0.01489 0.01444 1.08857 D48 -3.11061 0.00720 0.01184 0.02758 0.03975 -3.07087 D49 -1.02466 0.00213 0.00398 0.01947 0.02397 -1.00069 D50 2.11361 0.00085 0.00121 0.02575 0.02728 2.14089 D51 -3.13653 0.00208 0.00469 0.00002 0.00489 -3.13164 D52 0.00174 0.00080 0.00192 0.00630 0.00820 0.00994 D53 1.03975 0.00055 0.00139 -0.02367 -0.02198 1.01777 D54 -2.10517 -0.00074 -0.00138 -0.01740 -0.01867 -2.12383 D55 -3.13915 0.00076 0.00304 0.00867 0.01171 -3.12744 D56 -1.08549 0.00111 0.00456 -0.00022 0.00438 -1.08111 D57 1.03966 0.00527 0.01244 0.00443 0.01691 1.05657 D58 1.08719 0.00431 0.00887 0.03224 0.04111 1.12830 D59 3.14085 0.00465 0.01038 0.02335 0.03378 -3.10855 D60 -1.01718 0.00881 0.01826 0.02800 0.04631 -0.97087 D61 -1.02594 -0.00015 0.00040 0.00471 0.00506 -1.02087 D62 1.02772 0.00019 0.00192 -0.00418 -0.00226 1.02546 D63 -3.13031 0.00436 0.00980 0.00047 0.01027 -3.12004 D64 3.12440 0.00155 0.00312 -0.00634 -0.00356 3.12084 D65 -0.01637 0.00152 0.00396 0.01150 0.01456 -0.00181 D66 -1.06172 -0.00532 -0.01252 -0.01295 -0.02677 -1.08849 D67 2.08069 -0.00536 -0.01169 0.00489 -0.00865 2.07204 D68 1.03841 0.00032 0.00044 -0.00567 -0.00571 1.03271 D69 -2.10236 0.00029 0.00127 0.01217 0.01241 -2.08994 D70 -0.00011 -0.00051 -0.00084 -0.00236 -0.00301 -0.00312 D71 -3.13837 0.00079 0.00193 -0.00850 -0.00633 3.13849 D72 3.13835 -0.00157 -0.00345 0.00632 0.00300 3.14135 D73 0.00009 -0.00028 -0.00068 0.00019 -0.00032 -0.00023 D74 0.00238 0.00064 0.00133 0.00142 0.00274 0.00512 D75 2.10042 -0.00257 -0.00653 0.00251 -0.00402 2.09640 D76 -2.11058 -0.00156 -0.00326 -0.00400 -0.00729 -2.11787 D77 -2.09702 0.00326 0.00801 0.00018 0.00820 -2.08882 D78 0.00102 0.00005 0.00014 0.00127 0.00144 0.00246 D79 2.07321 0.00106 0.00342 -0.00524 -0.00183 2.07137 D80 2.11421 0.00230 0.00496 0.00602 0.01098 2.12519 D81 -2.07093 -0.00091 -0.00290 0.00711 0.00422 -2.06671 D82 0.00125 0.00010 0.00038 0.00060 0.00095 0.00220 D83 0.02387 -0.00236 -0.00632 -0.01772 -0.02401 -0.00015 D84 -3.11694 -0.00241 -0.00551 -0.00068 -0.00866 -3.12560 D85 -0.02224 0.00251 0.00660 0.01790 0.02439 0.00215 D86 3.12187 0.00129 0.00215 -0.00023 0.00519 3.12706 Item Value Threshold Converged? Maximum Force 0.071949 0.000450 NO RMS Force 0.011016 0.000300 NO Maximum Displacement 0.312397 0.001800 NO RMS Displacement 0.055009 0.001200 NO Predicted change in Energy=-3.835405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344681 0.301692 -0.224203 2 6 0 0.194721 0.324317 -0.244847 3 6 0 -0.685602 2.739965 -0.242999 4 6 0 -1.869382 1.753720 -0.214219 5 1 0 -1.692507 -0.293375 0.663492 6 1 0 -2.503425 1.973061 0.687290 7 6 0 0.641894 1.145059 -1.436449 8 6 0 0.187236 2.398090 -1.434241 9 1 0 -1.059852 3.797509 -0.276490 10 1 0 0.588697 -0.727466 -0.275621 11 6 0 0.151194 2.492293 1.022049 12 1 0 1.014574 3.206023 1.038881 13 1 0 -0.469471 2.700543 1.929865 14 6 0 0.672263 1.049622 1.022132 15 1 0 1.792465 1.051174 1.041593 16 1 0 0.325028 0.493873 1.929507 17 1 0 0.403933 3.139712 -2.205407 18 1 0 1.282599 0.716321 -2.209048 19 6 0 -2.740545 1.816457 -1.465768 20 6 0 -1.968069 -0.302450 -1.478050 21 8 0 -3.410063 2.723955 -1.927972 22 8 0 -2.750549 0.611096 -2.135825 23 8 0 -1.903089 -1.412868 -1.956621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539707 0.000000 3 C 2.525850 2.571056 0.000000 4 C 1.543955 2.510907 1.541052 0.000000 5 H 1.123873 2.183633 3.322159 2.234337 0.000000 6 H 2.228673 3.296548 2.181298 1.123761 2.407258 7 C 2.475336 1.514430 2.393804 2.858466 3.453734 8 C 2.864584 2.390658 1.515844 2.476558 3.895882 9 H 3.507791 3.692968 1.122311 2.199156 4.244897 10 H 2.190835 1.123571 3.694317 3.493166 2.504847 11 C 2.930788 2.511382 1.536852 2.481245 3.359724 12 H 3.949254 3.259500 2.179684 3.463617 4.440157 13 H 3.340732 3.288916 2.183942 2.730077 3.473192 14 C 2.486124 1.536017 2.510302 2.912778 2.743064 15 H 3.464916 2.176242 3.262362 3.934432 3.754437 16 H 2.731909 2.184843 3.284217 3.316355 2.508585 17 H 3.877780 3.437152 2.279898 3.324720 4.940823 18 H 3.318754 2.279305 3.440102 3.871760 4.257021 19 C 2.405085 3.511826 2.563362 1.526183 3.175456 20 C 1.525034 2.567350 3.525105 2.415542 2.159216 21 O 3.610538 4.646035 3.203448 2.500400 4.332431 22 O 2.393009 3.511788 3.518363 2.403043 3.126290 23 O 2.500561 3.216954 4.654546 3.614469 2.857026 6 7 8 9 10 6 H 0.000000 7 C 3.884442 0.000000 8 C 3.452709 1.332968 0.000000 9 H 2.518210 3.358115 2.203177 0.000000 10 H 4.216783 2.203793 3.357480 4.815922 0.000000 11 C 2.725558 2.846057 2.458360 2.203729 3.498886 12 H 3.744346 3.242487 2.730124 2.526518 4.169128 13 H 2.492026 3.871271 3.440923 2.533749 4.211310 14 C 3.324132 2.460620 2.843833 3.498217 2.202087 15 H 4.407956 2.733737 3.243562 4.173177 2.519458 16 H 3.425091 3.442980 3.867793 4.206937 2.534517 17 H 4.263977 2.150944 1.091631 2.509200 4.325884 18 H 4.929721 1.091433 2.151393 4.326150 2.510809 19 C 2.171730 3.448555 2.985162 2.857216 4.355668 20 C 3.186417 2.984781 3.455455 4.367867 2.857188 21 O 2.868001 4.376398 3.645616 3.066497 5.534677 22 O 3.144200 3.504699 3.509436 4.058178 4.050020 23 O 4.337647 3.645615 4.377869 5.539126 3.082942 11 12 13 14 15 11 C 0.000000 12 H 1.120321 0.000000 13 H 1.119251 1.803262 0.000000 14 C 1.533888 2.183466 2.202970 0.000000 15 H 2.184257 2.290960 2.936972 1.120372 0.000000 16 H 2.201677 2.936741 2.345340 1.119267 1.803426 17 H 3.301440 3.301922 4.249257 3.854541 4.102807 18 H 3.856701 4.101158 4.912992 3.305166 3.307378 19 C 3.874035 4.722825 4.179678 4.292428 5.236477 20 C 4.307245 5.247902 4.783058 3.879479 4.724670 21 O 4.630210 5.349020 4.850828 5.307720 6.219550 22 O 4.683074 5.566736 5.108712 4.677674 5.561351 23 O 5.323799 6.230566 5.837824 4.644272 5.358909 16 17 18 19 20 16 H 0.000000 17 H 4.909603 0.000000 18 H 4.253711 2.577768 0.000000 19 C 4.761812 3.490819 4.236561 0.000000 20 C 4.183762 4.243102 3.484120 2.255357 0.000000 21 O 5.814147 3.846608 5.111817 1.218786 3.382440 22 O 5.099003 4.043451 4.035185 1.379120 1.370952 23 O 4.868486 5.109817 3.840023 3.372063 1.210901 21 22 23 21 O 0.000000 22 O 2.223136 0.000000 23 O 4.402851 2.201529 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114982 0.773130 -0.762487 2 6 0 1.068748 1.289440 0.075907 3 6 0 1.084946 -1.281548 0.085090 4 6 0 -0.096779 -0.770718 -0.761917 5 1 0 -0.052097 1.209210 -1.796397 6 1 0 -0.012796 -1.197726 -1.797991 7 6 0 0.975409 0.676607 1.457653 8 6 0 0.986046 -0.656310 1.462435 9 1 0 1.081221 -2.403202 0.123295 10 1 0 1.052970 2.412591 0.102276 11 6 0 2.376401 -0.757401 -0.562467 12 1 0 3.258097 -1.124746 0.023014 13 1 0 2.471097 -1.169346 -1.598834 14 6 0 2.363787 0.776409 -0.571411 15 1 0 3.240408 1.166092 0.007307 16 1 0 2.449586 1.175850 -1.613449 17 1 0 0.930050 -1.275518 2.359712 18 1 0 0.909329 1.302147 2.349595 19 6 0 -1.460342 -1.133570 -0.180306 20 6 0 -1.480361 1.121699 -0.179419 21 8 0 -1.978076 -2.217680 0.024862 22 8 0 -2.194358 -0.007503 0.128186 23 8 0 -2.020704 2.184961 0.029827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3141696 0.8774970 0.6591740 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 473.1392444418 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) = -0.157426917005 A.U. after 13 cycles Convg = 0.9943D-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 0.003389935 -0.001391767 0.000626439 2 6 0.002077908 -0.003366034 -0.007624065 3 6 0.001991822 0.000057312 -0.007560434 4 6 -0.001337526 0.001729016 -0.002691035 5 1 -0.000132995 0.002745047 -0.001310025 6 1 0.000711373 -0.001681797 -0.002305317 7 6 0.001266578 -0.015690839 0.008191969 8 6 -0.009930092 0.013535043 0.007686920 9 1 0.000914436 -0.003074227 -0.000792708 10 1 -0.000509076 0.003484896 -0.000922282 11 6 0.000181908 -0.005043552 -0.001627610 12 1 -0.000801634 -0.000048663 -0.000625690 13 1 0.000052692 -0.001740252 -0.000427057 14 6 -0.003182131 0.004279429 -0.001585788 15 1 -0.000592699 -0.000284598 -0.000436444 16 1 -0.001102908 0.001190871 -0.000583746 17 1 -0.001511255 0.003411253 0.000672359 18 1 0.001097629 -0.003586889 0.000598977 19 6 0.006659382 0.020892628 0.018897852 20 6 0.021170879 0.000918289 0.026997426 21 8 -0.002991714 0.000118031 -0.004068178 22 8 -0.018121242 0.004588925 -0.021608398 23 8 0.000698728 -0.021042121 -0.009503166 ------------------------------------------------------------------- Cartesian Forces: Max 0.026997426 RMS 0.007936066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027019323 RMS 0.004009174 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= -2.69D-02 DEPred=-3.84D-02 R= 7.02D-01 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4090D+00 Trust test= 7.02D-01 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00378 0.00431 0.00442 0.00460 Eigenvalues --- 0.00501 0.00678 0.01081 0.02109 0.02824 Eigenvalues --- 0.03080 0.03694 0.04218 0.04532 0.04631 Eigenvalues --- 0.04814 0.05003 0.05080 0.05085 0.05535 Eigenvalues --- 0.05597 0.06340 0.07406 0.07870 0.07892 Eigenvalues --- 0.08062 0.08090 0.08782 0.09428 0.10435 Eigenvalues --- 0.12211 0.15669 0.16000 0.16238 0.18576 Eigenvalues --- 0.21904 0.23042 0.24775 0.25005 0.25059 Eigenvalues --- 0.26245 0.27100 0.27515 0.27637 0.28045 Eigenvalues --- 0.29344 0.29839 0.29963 0.31375 0.31460 Eigenvalues --- 0.31554 0.31579 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.32804 0.33789 0.36991 0.37230 Eigenvalues --- 0.47368 0.80601 0.96946 RFO step: Lambda=-5.00007949D-03 EMin= 3.24076647D-03 Quartic linear search produced a step of -0.13202. Iteration 1 RMS(Cart)= 0.02063128 RMS(Int)= 0.00065845 Iteration 2 RMS(Cart)= 0.00049507 RMS(Int)= 0.00024999 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00024999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90962 -0.00542 -0.00332 -0.00801 -0.01141 2.89821 R2 2.91765 0.00580 -0.00642 0.01920 0.01270 2.93035 R3 2.12381 -0.00245 -0.00063 -0.00550 -0.00613 2.11768 R4 2.88190 -0.00534 -0.00373 -0.01314 -0.01690 2.86500 R5 2.86186 -0.00977 -0.00144 -0.03179 -0.03318 2.82868 R6 2.12324 -0.00342 -0.00035 -0.00856 -0.00891 2.11433 R7 2.90265 -0.00333 -0.00274 -0.00550 -0.00822 2.89443 R8 2.91217 -0.00553 -0.00226 -0.01592 -0.01819 2.89398 R9 2.86453 -0.01015 -0.00156 -0.03453 -0.03607 2.82846 R10 2.12086 -0.00318 -0.00032 -0.00823 -0.00855 2.11231 R11 2.90423 -0.00312 -0.00280 -0.00512 -0.00792 2.89632 R12 2.12360 -0.00258 -0.00080 -0.00585 -0.00665 2.11696 R13 2.88407 -0.00545 0.00013 -0.02331 -0.02313 2.86094 R14 2.51895 0.01679 0.02266 -0.00866 0.01408 2.53303 R15 2.06251 0.00163 -0.00429 0.00944 0.00516 2.06767 R16 2.06288 0.00154 -0.00431 0.00929 0.00498 2.06786 R17 2.11710 -0.00066 -0.00015 -0.00163 -0.00177 2.11533 R18 2.11508 -0.00070 0.00018 -0.00206 -0.00188 2.11320 R19 2.89863 -0.00565 -0.00333 -0.01017 -0.01345 2.88518 R20 2.11720 -0.00060 -0.00017 -0.00145 -0.00163 2.11557 R21 2.11511 -0.00072 0.00017 -0.00212 -0.00194 2.11317 R22 2.30317 0.00327 0.00298 -0.00344 -0.00047 2.30271 R23 2.60616 0.01576 0.01026 0.01809 0.02835 2.63451 R24 2.59072 0.02702 0.03283 0.03314 0.06591 2.65663 R25 2.28827 0.02309 0.00421 0.01616 0.02038 2.30865 A1 1.90291 0.00116 -0.00173 0.01641 0.01479 1.91770 A2 1.90477 0.00114 0.00153 0.00205 0.00364 1.90841 A3 1.98612 -0.00369 -0.00274 -0.00877 -0.01165 1.97447 A4 1.96890 -0.00198 -0.00228 -0.01184 -0.01417 1.95473 A5 1.81209 0.00321 0.00619 -0.00284 0.00326 1.81535 A6 1.88929 0.00004 -0.00096 0.00404 0.00321 1.89250 A7 1.88991 0.00065 0.00140 -0.00153 -0.00032 1.88959 A8 1.91472 0.00085 -0.00210 0.01869 0.01663 1.93136 A9 1.88254 -0.00215 0.00508 -0.03402 -0.02889 1.85364 A10 1.96301 -0.00031 -0.00439 0.00867 0.00424 1.96725 A11 1.87686 -0.00007 0.00240 -0.00874 -0.00644 1.87042 A12 1.93436 0.00091 -0.00207 0.01418 0.01223 1.94659 A13 1.88878 0.00140 0.00039 0.00299 0.00345 1.89223 A14 1.92565 -0.00042 -0.00012 0.00176 0.00160 1.92725 A15 1.87522 -0.00144 0.00375 -0.02391 -0.02009 1.85513 A16 1.96176 -0.00027 -0.00416 0.00858 0.00441 1.96617 A17 1.87235 -0.00029 0.00269 -0.00524 -0.00265 1.86971 A18 1.93691 0.00099 -0.00221 0.01395 0.01175 1.94865 A19 1.91846 -0.00098 0.00093 -0.00419 -0.00337 1.91509 A20 1.96113 -0.00179 -0.00339 -0.00334 -0.00656 1.95457 A21 1.80014 0.00585 0.00719 0.00991 0.01687 1.81702 A22 1.90020 0.00196 0.00049 0.00766 0.00810 1.90830 A23 1.97888 -0.00389 -0.00472 -0.00182 -0.00619 1.97269 A24 1.90475 -0.00122 -0.00049 -0.00859 -0.00916 1.89559 A25 1.99043 -0.00111 -0.00604 0.01656 0.01057 2.00100 A26 2.11464 -0.00298 0.00714 -0.03297 -0.02587 2.08876 A27 2.17811 0.00409 -0.00110 0.01638 0.01523 2.19334 A28 1.99294 -0.00118 -0.00609 0.01423 0.00812 2.00106 A29 2.11325 -0.00298 0.00721 -0.03199 -0.02486 2.08839 A30 2.17700 0.00416 -0.00112 0.01776 0.01656 2.19355 A31 1.90637 -0.00103 0.00070 -0.00533 -0.00471 1.90166 A32 1.91317 -0.00032 0.00006 -0.00250 -0.00240 1.91077 A33 1.91408 0.00213 -0.00085 0.01103 0.01016 1.92424 A34 1.87196 0.00079 0.00043 0.00412 0.00457 1.87653 A35 1.91495 -0.00006 0.00064 0.00680 0.00742 1.92236 A36 1.94264 -0.00155 -0.00092 -0.01428 -0.01515 1.92749 A37 1.91608 0.00171 -0.00107 0.01036 0.00927 1.92534 A38 1.90269 -0.00092 0.00094 -0.00296 -0.00208 1.90061 A39 1.91536 -0.00016 -0.00006 -0.00449 -0.00454 1.91082 A40 1.91596 0.00005 0.00065 0.00620 0.00680 1.92276 A41 1.94084 -0.00143 -0.00081 -0.01338 -0.01413 1.92671 A42 1.87213 0.00071 0.00043 0.00420 0.00465 1.87678 A43 2.28519 0.00530 -0.00980 0.03414 0.02346 2.30865 A44 1.94619 -0.00176 -0.00319 0.00027 -0.00423 1.94197 A45 2.05166 -0.00355 0.01301 -0.03576 -0.02353 2.02813 A46 1.94315 -0.00301 -0.00671 0.00022 -0.00783 1.93532 A47 2.30001 0.00224 -0.01339 0.03092 0.01679 2.31680 A48 2.03988 0.00076 0.02012 -0.03250 -0.01305 2.02682 A49 1.92320 -0.00429 -0.00352 -0.00767 -0.01181 1.91138 D1 -0.97121 -0.00017 -0.00753 0.03187 0.02445 -0.94676 D2 -3.11951 -0.00075 -0.00173 0.01043 0.00874 -3.11077 D3 1.05505 -0.00105 -0.00103 0.00292 0.00201 1.05705 D4 -3.12883 0.00079 -0.00457 0.03463 0.03006 -3.09877 D5 1.00604 0.00022 0.00123 0.01318 0.01436 1.02040 D6 -1.10258 -0.00008 0.00193 0.00568 0.00762 -1.09496 D7 1.04225 0.00239 -0.00260 0.03385 0.03113 1.07339 D8 -1.10605 0.00182 0.00320 0.01241 0.01543 -1.09062 D9 3.06851 0.00152 0.00390 0.00490 0.00869 3.07720 D10 0.01026 -0.00037 0.00019 -0.00582 -0.00560 0.00466 D11 -2.10873 -0.00098 0.00119 -0.01037 -0.00913 -2.11787 D12 2.12563 -0.00210 -0.00073 -0.00442 -0.00498 2.12065 D13 2.12932 0.00058 -0.00055 0.00050 -0.00007 2.12925 D14 0.01033 -0.00002 0.00046 -0.00406 -0.00360 0.00673 D15 -2.03849 -0.00115 -0.00146 0.00190 0.00055 -2.03794 D16 -2.11257 0.00158 0.00084 -0.00219 -0.00125 -2.11382 D17 2.05163 0.00097 0.00185 -0.00675 -0.00478 2.04684 D18 0.00281 -0.00015 -0.00007 -0.00079 -0.00063 0.00218 D19 -2.06949 -0.00150 0.00161 -0.06283 -0.06114 -2.13062 D20 1.09206 -0.00082 -0.00136 0.02560 0.02437 1.11643 D21 -0.00317 0.00003 0.00196 -0.04934 -0.04728 -0.05045 D22 -3.12481 0.00071 -0.00101 0.03910 0.03823 -3.08658 D23 2.09298 -0.00056 0.00212 -0.06258 -0.06042 2.03255 D24 -1.02866 0.00013 -0.00085 0.02585 0.02508 -1.00358 D25 1.01834 -0.00065 0.00444 -0.03125 -0.02685 0.99150 D26 -2.12601 -0.00119 0.00522 -0.04160 -0.03635 -2.16235 D27 3.13712 0.00067 0.00002 -0.00326 -0.00330 3.13383 D28 -0.00723 0.00013 0.00080 -0.01361 -0.01280 -0.02002 D29 -1.01159 0.00157 -0.00370 0.01402 0.01032 -1.00128 D30 2.12724 0.00103 -0.00292 0.00367 0.00081 2.12806 D31 -1.07049 0.00057 0.00094 0.00264 0.00349 -1.06700 D32 3.11334 0.00004 0.00022 -0.00944 -0.00927 3.10407 D33 1.06769 -0.00020 -0.00081 -0.01022 -0.01109 1.05660 D34 0.96428 0.00019 0.00674 -0.02119 -0.01445 0.94984 D35 -1.13507 -0.00034 0.00603 -0.03326 -0.02721 -1.16228 D36 3.10246 -0.00058 0.00500 -0.03404 -0.02902 3.07344 D37 3.11640 0.00033 0.00159 -0.00732 -0.00577 3.11063 D38 1.01704 -0.00020 0.00088 -0.01940 -0.01852 0.99852 D39 -1.02861 -0.00044 -0.00015 -0.02018 -0.02034 -1.04895 D40 0.95010 0.00121 0.00679 -0.01512 -0.00845 0.94165 D41 3.10516 -0.00036 0.00349 -0.01695 -0.01348 3.09168 D42 -1.05428 -0.00311 0.00015 -0.02365 -0.02352 -1.07780 D43 3.10303 0.00153 0.00182 -0.00136 0.00038 3.10341 D44 -1.02509 -0.00004 -0.00148 -0.00319 -0.00466 -1.02975 D45 1.09866 -0.00279 -0.00482 -0.00989 -0.01470 1.08396 D46 -1.06649 0.00158 0.00139 0.00180 0.00316 -1.06333 D47 1.08857 0.00001 -0.00191 -0.00003 -0.00188 1.08669 D48 -3.07087 -0.00273 -0.00525 -0.00673 -0.01192 -3.08279 D49 -1.00069 -0.00044 -0.00316 0.00606 0.00294 -0.99775 D50 2.14089 0.00018 -0.00360 0.02582 0.02209 2.16298 D51 -3.13164 -0.00070 -0.00065 -0.00378 -0.00439 -3.13603 D52 0.00994 -0.00008 -0.00108 0.01598 0.01476 0.02471 D53 1.01777 -0.00157 0.00290 -0.02303 -0.02009 0.99768 D54 -2.12383 -0.00095 0.00246 -0.00327 -0.00094 -2.12478 D55 -3.12744 0.00088 -0.00155 0.02176 0.02026 -3.10718 D56 -1.08111 0.00105 -0.00058 0.02220 0.02168 -1.05944 D57 1.05657 0.00029 -0.00223 0.00996 0.00782 1.06439 D58 1.12830 0.00012 -0.00543 0.03290 0.02745 1.15576 D59 -3.10855 0.00029 -0.00446 0.03333 0.02887 -3.07968 D60 -0.97087 -0.00047 -0.00611 0.02110 0.01501 -0.95585 D61 -1.02087 0.00004 -0.00067 0.01706 0.01636 -1.00452 D62 1.02546 0.00020 0.00030 0.01750 0.01777 1.04323 D63 -3.12004 -0.00056 -0.00136 0.00526 0.00392 -3.11612 D64 3.12084 -0.00010 0.00047 -0.03976 -0.03954 3.08130 D65 -0.00181 0.00028 -0.00192 0.05055 0.04900 0.04719 D66 -1.08849 0.00041 0.00353 -0.03955 -0.03626 -1.12475 D67 2.07204 0.00079 0.00114 0.05076 0.05228 2.12432 D68 1.03271 -0.00057 0.00075 -0.03715 -0.03657 0.99613 D69 -2.08994 -0.00019 -0.00164 0.05315 0.05197 -2.03798 D70 -0.00312 -0.00015 0.00040 0.00618 0.00664 0.00353 D71 3.13849 -0.00079 0.00084 -0.01441 -0.01384 3.12464 D72 3.14135 0.00043 -0.00040 0.01706 0.01688 -3.12496 D73 -0.00023 -0.00022 0.00004 -0.00354 -0.00361 -0.00384 D74 0.00512 0.00012 -0.00036 -0.00010 -0.00046 0.00466 D75 2.09640 0.00008 0.00053 0.00654 0.00710 2.10351 D76 -2.11787 0.00011 0.00096 0.00740 0.00837 -2.10950 D77 -2.08882 0.00011 -0.00108 -0.00458 -0.00571 -2.09453 D78 0.00246 0.00006 -0.00019 0.00205 0.00186 0.00432 D79 2.07137 0.00009 0.00024 0.00291 0.00312 2.07449 D80 2.12519 0.00014 -0.00145 -0.00518 -0.00665 2.11854 D81 -2.06671 0.00009 -0.00056 0.00145 0.00092 -2.06579 D82 0.00220 0.00012 -0.00013 0.00231 0.00218 0.00438 D83 -0.00015 -0.00028 0.00317 -0.08530 -0.08133 -0.08148 D84 -3.12560 -0.00006 0.00114 -0.00913 -0.00889 -3.13449 D85 0.00215 0.00015 -0.00322 0.08448 0.08064 0.08279 D86 3.12706 -0.00039 -0.00069 0.01129 0.01110 3.13817 Item Value Threshold Converged? Maximum Force 0.027019 0.000450 NO RMS Force 0.004009 0.000300 NO Maximum Displacement 0.091721 0.001800 NO RMS Displacement 0.020740 0.001200 NO Predicted change in Energy=-3.170592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322945 0.309102 -0.226915 2 6 0 0.210348 0.315381 -0.260187 3 6 0 -0.680772 2.746210 -0.259882 4 6 0 -1.856160 1.765212 -0.222723 5 1 0 -1.672454 -0.268472 0.667546 6 1 0 -2.488424 1.977773 0.677281 7 6 0 0.650897 1.142023 -1.427751 8 6 0 0.187499 2.399794 -1.428803 9 1 0 -1.052899 3.799575 -0.297202 10 1 0 0.608682 -0.729561 -0.295808 11 6 0 0.140605 2.481229 1.006682 12 1 0 0.995872 3.202491 1.042968 13 1 0 -0.494311 2.666365 1.908403 14 6 0 0.662440 1.046406 1.007573 15 1 0 1.781183 1.042639 1.048840 16 1 0 0.290310 0.497008 1.907650 17 1 0 0.407738 3.160507 -2.183939 18 1 0 1.309660 0.704159 -2.183725 19 6 0 -2.730472 1.841571 -1.456324 20 6 0 -1.942991 -0.305305 -1.466505 21 8 0 -3.435199 2.727096 -1.908037 22 8 0 -2.799086 0.609224 -2.104547 23 8 0 -1.912153 -1.432107 -1.937543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533667 0.000000 3 C 2.520509 2.589020 0.000000 4 C 1.550674 2.524652 1.531429 0.000000 5 H 1.120629 2.178650 3.306336 2.227598 0.000000 6 H 2.227190 3.305415 2.176322 1.120245 2.389878 7 C 2.455976 1.496872 2.389702 2.850577 3.431869 8 C 2.845517 2.389762 1.496755 2.456393 3.869593 9 H 3.501610 3.706316 1.117788 2.188472 4.226534 10 H 2.194254 1.118857 3.707420 3.507802 2.518776 11 C 2.895148 2.510124 1.532664 2.451772 3.311050 12 H 3.919339 3.263537 2.171807 3.435379 4.394143 13 H 3.286778 3.275127 2.177751 2.684847 3.397207 14 C 2.451394 1.531666 2.509978 2.893726 2.701158 15 H 3.435294 2.170249 3.267435 3.920363 3.713760 16 H 2.682214 2.176902 3.271101 3.279354 2.444639 17 H 3.867262 3.440135 2.249109 3.304308 4.920981 18 H 3.303904 2.249362 3.439907 3.872180 4.238957 19 C 2.416823 3.522559 2.539904 1.513943 3.175295 20 C 1.516092 2.545058 3.515804 2.416935 2.151445 21 O 3.624152 4.671380 3.209930 2.501773 4.326005 22 O 2.407190 3.541849 3.529412 2.401391 3.118356 23 O 2.511020 3.220597 4.667887 3.628579 2.863213 6 7 8 9 10 6 H 0.000000 7 C 3.871044 0.000000 8 C 3.431364 1.340421 0.000000 9 H 2.515813 3.353155 2.185977 0.000000 10 H 4.227130 2.187670 3.354688 4.824306 0.000000 11 C 2.696993 2.824949 2.437297 2.205130 3.496391 12 H 3.711332 3.235582 2.721661 2.519926 4.171723 13 H 2.442603 3.842531 3.416558 2.541826 4.196123 14 C 3.302193 2.437227 2.827216 3.496393 2.203577 15 H 4.386580 2.724138 3.243519 4.176667 2.514663 16 H 3.380509 3.416280 3.842276 4.191961 2.541862 17 H 4.239480 2.169153 1.094267 2.470151 4.328746 18 H 4.922691 1.094162 2.168947 4.326922 2.472074 19 C 2.151606 3.453091 2.971014 2.826941 4.371208 20 C 3.178956 2.970609 3.443540 4.359997 2.839288 21 O 2.853373 4.409003 3.668887 3.069260 5.558842 22 O 3.115767 3.555884 3.547176 4.061281 4.083718 23 O 4.335513 3.668141 4.398956 5.549733 3.089251 11 12 13 14 15 11 C 0.000000 12 H 1.119382 0.000000 13 H 1.118255 1.804732 0.000000 14 C 1.526771 2.182002 2.184910 0.000000 15 H 2.182388 2.298197 2.924587 1.119511 0.000000 16 H 2.184328 2.926625 2.306890 1.118239 1.804985 17 H 3.273047 3.280334 4.219612 3.836670 4.101533 18 H 3.834497 4.092881 4.883654 3.274203 3.284262 19 C 3.836488 4.688731 4.123358 4.267894 5.221989 20 C 4.268817 5.219100 4.724351 3.838808 4.691842 21 O 4.619785 5.344981 4.818477 5.302465 6.228255 22 O 4.671823 5.570780 5.064344 4.675315 5.577684 23 O 5.310035 6.230534 5.796468 4.630903 5.355705 16 17 18 19 20 16 H 0.000000 17 H 4.883556 0.000000 18 H 4.221532 2.616698 0.000000 19 C 4.716916 3.481002 4.259751 0.000000 20 C 4.125077 4.248822 3.480396 2.286768 0.000000 21 O 5.780327 3.877129 5.165458 1.218540 3.408385 22 O 5.065045 4.098666 4.110604 1.394123 1.405831 23 O 4.832995 5.151185 3.873540 3.408545 1.221683 21 22 23 21 O 0.000000 22 O 2.220053 0.000000 23 O 4.429391 2.231943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099964 0.773726 -0.743922 2 6 0 1.080986 1.295179 0.084076 3 6 0 1.071193 -1.293791 0.096752 4 6 0 -0.103142 -0.776938 -0.739355 5 1 0 -0.037858 1.190294 -1.782393 6 1 0 -0.035798 -1.199570 -1.774630 7 6 0 1.008200 0.677747 1.445731 8 6 0 1.000654 -0.662637 1.452091 9 1 0 1.057049 -2.410627 0.140662 10 1 0 1.077357 2.413573 0.116059 11 6 0 2.343381 -0.770551 -0.579130 12 1 0 3.235249 -1.154024 -0.021872 13 1 0 2.401869 -1.168352 -1.622599 14 6 0 2.346510 0.756180 -0.589669 15 1 0 3.242317 1.144078 -0.041610 16 1 0 2.402026 1.138479 -1.639062 17 1 0 0.966857 -1.296496 2.343438 18 1 0 0.978174 1.320148 2.330948 19 6 0 -1.451561 -1.141465 -0.155481 20 6 0 -1.448076 1.145299 -0.158207 21 8 0 -2.003670 -2.212433 0.026293 22 8 0 -2.214006 -0.003773 0.105126 23 8 0 -2.004367 2.216957 0.027800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072452 0.8823387 0.6577364 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 473.1854537861 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) = -0.159337697857 A.U. after 13 cycles Convg = 0.4861D-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 -0.002677122 -0.000909886 -0.005088602 2 6 -0.001987607 -0.000925580 0.000833725 3 6 -0.000883944 0.000222031 0.001434833 4 6 -0.000904413 -0.002538634 -0.003405338 5 1 -0.001044676 0.000693800 0.000330824 6 1 -0.000613444 -0.001213520 0.000493046 7 6 0.004786706 -0.003388411 -0.005032074 8 6 0.002127590 0.005772493 -0.004708883 9 1 0.000203129 0.000406317 -0.000053237 10 1 -0.000268553 0.000487657 -0.000233705 11 6 0.002497382 0.000776137 0.003296815 12 1 0.000218803 0.000120959 0.000062848 13 1 -0.000383577 -0.000051421 0.000807585 14 6 0.002652587 0.001284673 0.003798846 15 1 0.000211524 0.000132875 0.000160107 16 1 -0.000297656 -0.000264663 0.000865543 17 1 -0.000376665 0.000057553 -0.000291983 18 1 -0.000080358 -0.000293933 -0.000230310 19 6 -0.003690296 -0.003225782 0.008655089 20 6 -0.008011568 -0.001573843 0.003337944 21 8 -0.000302847 0.003017151 -0.003808069 22 8 0.007901236 -0.005685195 -0.001030471 23 8 0.000923769 0.007099220 -0.000194530 ------------------------------------------------------------------- Cartesian Forces: Max 0.008655089 RMS 0.002888833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007228453 RMS 0.001527157 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= -1.91D-03 DEPred=-3.17D-03 R= 6.03D-01 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.4270D+00 7.9571D-01 Trust test= 6.03D-01 RLast= 2.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00393 0.00433 0.00442 0.00466 Eigenvalues --- 0.00642 0.00680 0.01072 0.02080 0.02777 Eigenvalues --- 0.03106 0.03693 0.04241 0.04493 0.04625 Eigenvalues --- 0.04749 0.04924 0.05071 0.05078 0.05468 Eigenvalues --- 0.05616 0.06460 0.07455 0.07956 0.07967 Eigenvalues --- 0.08166 0.08223 0.08665 0.09138 0.10631 Eigenvalues --- 0.12246 0.14240 0.15989 0.16252 0.18589 Eigenvalues --- 0.20064 0.22103 0.24707 0.24860 0.25109 Eigenvalues --- 0.26584 0.27137 0.27514 0.27608 0.28031 Eigenvalues --- 0.29406 0.29803 0.29958 0.31377 0.31459 Eigenvalues --- 0.31556 0.31580 0.31581 0.31582 0.31582 Eigenvalues --- 0.31584 0.32982 0.36956 0.37230 0.42217 Eigenvalues --- 0.48281 0.83363 0.97873 RFO step: Lambda=-2.53982915D-03 EMin= 3.55301997D-03 Quartic linear search produced a step of -0.27134. Iteration 1 RMS(Cart)= 0.02635202 RMS(Int)= 0.00276795 Iteration 2 RMS(Cart)= 0.00196056 RMS(Int)= 0.00171156 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00171155 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89821 0.00395 0.00310 -0.00035 0.00272 2.90093 R2 2.93035 -0.00198 -0.00345 0.00447 0.00126 2.93161 R3 2.11768 0.00023 0.00166 -0.00416 -0.00250 2.11519 R4 2.86500 -0.00303 0.00459 -0.01985 -0.01615 2.84885 R5 2.82868 0.00526 0.00900 -0.01418 -0.00527 2.82341 R6 2.11433 -0.00054 0.00242 -0.00828 -0.00586 2.10847 R7 2.89443 0.00540 0.00223 0.00692 0.00903 2.90346 R8 2.89398 0.00528 0.00493 -0.00133 0.00386 2.89784 R9 2.82846 0.00537 0.00979 -0.01575 -0.00607 2.82239 R10 2.11231 0.00032 0.00232 -0.00613 -0.00381 2.10850 R11 2.89632 0.00458 0.00215 0.00521 0.00741 2.90372 R12 2.11696 0.00051 0.00180 -0.00394 -0.00213 2.11482 R13 2.86094 -0.00128 0.00628 -0.02326 -0.01614 2.84479 R14 2.53303 0.00431 -0.00382 0.01048 0.00642 2.53945 R15 2.06767 0.00023 -0.00140 0.00649 0.00509 2.07275 R16 2.06786 0.00017 -0.00135 0.00624 0.00489 2.07275 R17 2.11533 0.00025 0.00048 -0.00084 -0.00036 2.11496 R18 2.11320 0.00086 0.00051 0.00033 0.00084 2.11404 R19 2.88518 0.00018 0.00365 -0.00979 -0.00622 2.87895 R20 2.11557 0.00022 0.00044 -0.00079 -0.00035 2.11522 R21 2.11317 0.00093 0.00053 0.00043 0.00096 2.11412 R22 2.30271 0.00378 0.00013 0.00022 0.00034 2.30305 R23 2.63451 0.00141 -0.00769 0.01942 0.01230 2.64681 R24 2.65663 -0.00723 -0.01788 0.01858 0.00027 2.65691 R25 2.30865 -0.00645 -0.00553 0.00754 0.00202 2.31066 A1 1.91770 0.00000 -0.00401 0.00796 0.00411 1.92181 A2 1.90841 0.00024 -0.00099 0.00730 0.00611 1.91452 A3 1.97447 0.00034 0.00316 -0.00483 -0.00179 1.97268 A4 1.95473 -0.00059 0.00385 -0.01608 -0.01195 1.94277 A5 1.81535 0.00012 -0.00088 0.00130 0.00000 1.81535 A6 1.89250 -0.00014 -0.00087 0.00331 0.00271 1.89521 A7 1.88959 0.00090 0.00009 0.00423 0.00443 1.89403 A8 1.93136 -0.00044 -0.00451 0.00747 0.00296 1.93432 A9 1.85364 0.00021 0.00784 -0.01680 -0.00900 1.84464 A10 1.96725 -0.00098 -0.00115 -0.00156 -0.00281 1.96444 A11 1.87042 0.00069 0.00175 -0.00142 0.00048 1.87090 A12 1.94659 -0.00026 -0.00332 0.00689 0.00355 1.95014 A13 1.89223 0.00044 -0.00094 0.00820 0.00746 1.89969 A14 1.92725 0.00014 -0.00043 -0.00189 -0.00245 1.92480 A15 1.85513 -0.00002 0.00545 -0.01131 -0.00583 1.84931 A16 1.96617 -0.00096 -0.00120 -0.00086 -0.00212 1.96406 A17 1.86971 0.00094 0.00072 -0.00005 0.00070 1.87041 A18 1.94865 -0.00045 -0.00319 0.00548 0.00227 1.95092 A19 1.91509 0.00031 0.00091 -0.00514 -0.00460 1.91049 A20 1.95457 -0.00057 0.00178 -0.00983 -0.00775 1.94682 A21 1.81702 -0.00060 -0.00458 0.00787 0.00380 1.82081 A22 1.90830 0.00014 -0.00220 0.01058 0.00829 1.91659 A23 1.97269 0.00065 0.00168 0.00375 0.00520 1.97789 A24 1.89559 0.00003 0.00248 -0.00789 -0.00552 1.89007 A25 2.00100 -0.00130 -0.00287 0.00335 0.00048 2.00149 A26 2.08876 0.00051 0.00702 -0.02004 -0.01305 2.07572 A27 2.19334 0.00079 -0.00413 0.01680 0.01264 2.20598 A28 2.00106 -0.00133 -0.00220 0.00193 -0.00031 2.00074 A29 2.08839 0.00056 0.00674 -0.01925 -0.01254 2.07585 A30 2.19355 0.00078 -0.00449 0.01756 0.01303 2.20659 A31 1.90166 0.00006 0.00128 -0.00273 -0.00143 1.90023 A32 1.91077 0.00031 0.00065 0.00052 0.00113 1.91190 A33 1.92424 -0.00031 -0.00276 0.00335 0.00064 1.92488 A34 1.87653 -0.00004 -0.00124 0.00464 0.00341 1.87994 A35 1.92236 0.00047 -0.00201 0.00543 0.00336 1.92573 A36 1.92749 -0.00047 0.00411 -0.01113 -0.00700 1.92049 A37 1.92534 -0.00029 -0.00251 0.00297 0.00033 1.92567 A38 1.90061 0.00025 0.00056 -0.00022 0.00038 1.90099 A39 1.91082 0.00019 0.00123 -0.00108 0.00019 1.91101 A40 1.92276 0.00031 -0.00184 0.00436 0.00253 1.92529 A41 1.92671 -0.00037 0.00383 -0.01024 -0.00635 1.92035 A42 1.87678 -0.00007 -0.00126 0.00433 0.00305 1.87983 A43 2.30865 0.00203 -0.00637 0.03664 0.01882 2.32747 A44 1.94197 -0.00108 0.00115 0.00439 -0.00304 1.93892 A45 2.02813 -0.00072 0.00638 -0.01915 -0.02335 2.00477 A46 1.93532 0.00150 0.00212 0.00747 0.00301 1.93832 A47 2.31680 0.00137 -0.00456 0.02925 0.01940 2.33620 A48 2.02682 -0.00267 0.00354 -0.02117 -0.02255 2.00428 A49 1.91138 0.00026 0.00321 -0.00757 -0.00413 1.90725 D1 -0.94676 -0.00117 -0.00663 0.01274 0.00622 -0.94054 D2 -3.11077 -0.00027 -0.00237 0.00696 0.00478 -3.10599 D3 1.05705 0.00016 -0.00054 0.00474 0.00436 1.06142 D4 -3.09877 -0.00059 -0.00816 0.02278 0.01441 -3.08436 D5 1.02040 0.00031 -0.00390 0.01699 0.01297 1.03338 D6 -1.09496 0.00073 -0.00207 0.01477 0.01256 -1.08240 D7 1.07339 -0.00081 -0.00845 0.01659 0.00779 1.08118 D8 -1.09062 0.00009 -0.00419 0.01081 0.00636 -1.08426 D9 3.07720 0.00051 -0.00236 0.00859 0.00594 3.08314 D10 0.00466 -0.00002 0.00152 -0.00339 -0.00196 0.00270 D11 -2.11787 -0.00003 0.00248 -0.00667 -0.00413 -2.12200 D12 2.12065 0.00056 0.00135 0.00290 0.00398 2.12463 D13 2.12925 -0.00011 0.00002 0.00061 0.00058 2.12983 D14 0.00673 -0.00012 0.00098 -0.00268 -0.00159 0.00514 D15 -2.03794 0.00047 -0.00015 0.00690 0.00652 -2.03142 D16 -2.11382 -0.00049 0.00034 -0.00252 -0.00196 -2.11578 D17 2.04684 -0.00050 0.00130 -0.00580 -0.00413 2.04271 D18 0.00218 0.00009 0.00017 0.00377 0.00398 0.00615 D19 -2.13062 0.00081 0.01659 0.07583 0.09214 -2.03848 D20 1.11643 -0.00146 -0.00661 -0.11480 -0.12215 0.99428 D21 -0.05045 0.00107 0.01283 0.08372 0.09616 0.04571 D22 -3.08658 -0.00120 -0.01037 -0.10691 -0.11813 3.07848 D23 2.03255 0.00038 0.01640 0.06738 0.08364 2.11619 D24 -1.00358 -0.00189 -0.00681 -0.12324 -0.13065 -1.13423 D25 0.99150 0.00046 0.00728 -0.01271 -0.00545 0.98605 D26 -2.16235 0.00069 0.00986 -0.00344 0.00633 -2.15602 D27 3.13383 -0.00011 0.00089 -0.00125 -0.00040 3.13342 D28 -0.02002 0.00012 0.00347 0.00802 0.01138 -0.00864 D29 -1.00128 -0.00057 -0.00280 0.00543 0.00260 -0.99868 D30 2.12806 -0.00034 -0.00022 0.01471 0.01438 2.14244 D31 -1.06700 -0.00012 -0.00095 -0.00095 -0.00193 -1.06894 D32 3.10407 -0.00048 0.00252 -0.00803 -0.00551 3.09856 D33 1.05660 -0.00065 0.00301 -0.01250 -0.00951 1.04709 D34 0.94984 0.00134 0.00392 -0.00485 -0.00095 0.94889 D35 -1.16228 0.00097 0.00738 -0.01193 -0.00453 -1.16680 D36 3.07344 0.00080 0.00787 -0.01640 -0.00852 3.06492 D37 3.11063 0.00043 0.00156 -0.00338 -0.00187 3.10876 D38 0.99852 0.00006 0.00503 -0.01047 -0.00545 0.99307 D39 -1.04895 -0.00011 0.00552 -0.01494 -0.00945 -1.05840 D40 0.94165 0.00100 0.00229 -0.00425 -0.00183 0.93982 D41 3.09168 0.00058 0.00366 -0.01291 -0.00907 3.08260 D42 -1.07780 0.00116 0.00638 -0.01298 -0.00670 -1.08451 D43 3.10341 0.00018 -0.00010 -0.00104 -0.00105 3.10236 D44 -1.02975 -0.00023 0.00126 -0.00970 -0.00830 -1.03805 D45 1.08396 0.00034 0.00399 -0.00977 -0.00593 1.07803 D46 -1.06333 -0.00029 -0.00086 -0.00242 -0.00324 -1.06657 D47 1.08669 -0.00071 0.00051 -0.01108 -0.01048 1.07621 D48 -3.08279 -0.00013 0.00323 -0.01115 -0.00811 -3.09090 D49 -0.99775 0.00007 -0.00080 0.00408 0.00313 -0.99462 D50 2.16298 -0.00030 -0.00599 -0.00896 -0.01494 2.14804 D51 -3.13603 0.00021 0.00119 0.00124 0.00236 -3.13367 D52 0.02471 -0.00016 -0.00401 -0.01179 -0.01572 0.00899 D53 0.99768 0.00074 0.00545 -0.00508 0.00037 0.99804 D54 -2.12478 0.00036 0.00026 -0.01811 -0.01771 -2.14248 D55 -3.10718 0.00014 -0.00550 0.01576 0.01039 -3.09679 D56 -1.05944 0.00030 -0.00588 0.02008 0.01431 -1.04513 D57 1.06439 -0.00028 -0.00212 0.00871 0.00675 1.07114 D58 1.15576 -0.00080 -0.00745 0.01183 0.00431 1.16007 D59 -3.07968 -0.00064 -0.00783 0.01615 0.00823 -3.07145 D60 -0.95585 -0.00122 -0.00407 0.00478 0.00067 -0.95518 D61 -1.00452 0.00004 -0.00444 0.00945 0.00503 -0.99948 D62 1.04323 0.00021 -0.00482 0.01376 0.00895 1.05218 D63 -3.11612 -0.00037 -0.00106 0.00240 0.00139 -3.11473 D64 3.08130 0.00115 0.01073 0.17106 0.18296 -3.01893 D65 0.04719 -0.00145 -0.01329 -0.09131 -0.10379 -0.05660 D66 -1.12475 0.00148 0.00984 0.17175 0.18253 -0.94222 D67 2.12432 -0.00112 -0.01419 -0.09062 -0.10422 2.02010 D68 0.99613 0.00212 0.00992 0.18207 0.19257 1.18870 D69 -2.03798 -0.00049 -0.01410 -0.08030 -0.09418 -2.13216 D70 0.00353 0.00004 -0.00180 0.00008 -0.00181 0.00172 D71 3.12464 0.00043 0.00376 0.01354 0.01751 -3.14103 D72 -3.12496 -0.00020 -0.00458 -0.00953 -0.01440 -3.13936 D73 -0.00384 0.00019 0.00098 0.00393 0.00492 0.00108 D74 0.00466 -0.00011 0.00013 -0.00079 -0.00064 0.00402 D75 2.10351 0.00021 -0.00193 0.00364 0.00168 2.10519 D76 -2.10950 0.00009 -0.00227 0.00534 0.00307 -2.10644 D77 -2.09453 -0.00029 0.00155 -0.00303 -0.00143 -2.09596 D78 0.00432 0.00003 -0.00050 0.00140 0.00088 0.00520 D79 2.07449 -0.00008 -0.00085 0.00310 0.00227 2.07676 D80 2.11854 -0.00024 0.00180 -0.00523 -0.00338 2.11517 D81 -2.06579 0.00009 -0.00025 -0.00081 -0.00106 -2.06685 D82 0.00438 -0.00003 -0.00059 0.00090 0.00033 0.00471 D83 -0.08148 0.00219 0.02207 0.14957 0.16939 0.08791 D84 -3.13449 -0.00015 0.00241 -0.07019 -0.06258 3.08612 D85 0.08279 -0.00202 -0.02188 -0.14635 -0.16639 -0.08360 D86 3.13817 0.00005 -0.00301 0.01253 0.00624 -3.13878 Item Value Threshold Converged? Maximum Force 0.007228 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.154193 0.001800 NO RMS Displacement 0.026545 0.001200 NO Predicted change in Energy=-1.847728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329266 0.307154 -0.208156 2 6 0 0.204829 0.311648 -0.263692 3 6 0 -0.689312 2.742559 -0.260598 4 6 0 -1.867155 1.762253 -0.203873 5 1 0 -1.672324 -0.256052 0.696255 6 1 0 -2.488544 1.968028 0.703844 7 6 0 0.634957 1.135999 -1.433188 8 6 0 0.170070 2.396843 -1.432183 9 1 0 -1.062241 3.793452 -0.299190 10 1 0 0.603392 -0.729697 -0.304397 11 6 0 0.141399 2.478492 1.004817 12 1 0 0.993103 3.203867 1.036718 13 1 0 -0.490414 2.655352 1.910920 14 6 0 0.664360 1.047585 1.004337 15 1 0 1.783063 1.042758 1.041458 16 1 0 0.291592 0.503106 1.907761 17 1 0 0.364223 3.163227 -2.192478 18 1 0 1.280529 0.681012 -2.194314 19 6 0 -2.760163 1.832809 -1.413743 20 6 0 -1.961697 -0.312193 -1.428455 21 8 0 -3.353603 2.744274 -1.963599 22 8 0 -2.732388 0.630402 -2.131531 23 8 0 -1.867041 -1.404556 -1.969659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535106 0.000000 3 C 2.518628 2.590140 0.000000 4 C 1.551340 2.530009 1.533470 0.000000 5 H 1.119308 2.183457 3.297506 2.218500 0.000000 6 H 2.221300 3.306656 2.183410 1.119115 2.369135 7 C 2.458832 1.494083 2.389496 2.857266 3.434513 8 C 2.848341 2.390526 1.493543 2.462059 3.868141 9 H 3.497694 3.705359 1.115770 2.186948 4.214451 10 H 2.195333 1.115755 3.705343 3.510487 2.530717 11 C 2.889440 2.511643 1.536583 2.451167 3.295836 12 H 3.915872 3.267625 2.174018 3.434879 4.380806 13 H 3.272337 3.271887 2.182351 2.676825 3.368768 14 C 2.448044 1.536447 2.511061 2.894666 2.693414 15 H 3.433545 2.174571 3.270674 3.923341 3.707529 16 H 2.672580 2.181603 3.267890 3.271794 2.429204 17 H 3.868151 3.446320 2.240326 3.300958 4.917700 18 H 3.300852 2.240728 3.445215 3.877996 4.237077 19 C 2.414235 3.525298 2.538860 1.505400 3.162092 20 C 1.507544 2.537653 3.509183 2.410781 2.145060 21 O 3.622027 4.633551 3.162066 2.504103 4.347814 22 O 2.402627 3.495378 3.483641 2.396995 3.147366 23 O 2.514368 3.185643 4.637509 3.625834 2.909308 6 7 8 9 10 6 H 0.000000 7 C 3.874975 0.000000 8 C 3.437255 1.343818 0.000000 9 H 2.524400 3.350894 2.180087 0.000000 10 H 4.225439 2.180822 3.351853 4.820087 0.000000 11 C 2.695878 2.826615 2.438536 2.208688 3.495705 12 H 3.709443 3.241108 2.724728 2.521249 4.174134 13 H 2.433510 3.841608 3.417514 2.550852 4.190775 14 C 3.298229 2.439305 2.828683 3.495729 2.207993 15 H 4.383689 2.729599 3.248722 4.178446 2.518838 16 H 3.365199 3.417659 3.841385 4.186870 2.551601 17 H 4.237389 2.181621 1.096854 2.452860 4.333233 18 H 4.925611 1.096854 2.181293 4.332130 2.453650 19 C 2.139214 3.465943 2.984081 2.822994 4.371565 20 C 3.166019 2.973196 3.447219 4.352078 2.831518 21 O 2.909663 4.333185 3.580417 3.020161 5.520800 22 O 3.144528 3.475963 3.468957 4.018925 4.039271 23 O 4.348356 3.605858 4.346185 5.518827 3.054761 11 12 13 14 15 11 C 0.000000 12 H 1.119190 0.000000 13 H 1.118700 1.807186 0.000000 14 C 1.523477 2.181439 2.177226 0.000000 15 H 2.181223 2.300968 2.919780 1.119328 0.000000 16 H 2.177158 2.923174 2.289914 1.118745 1.807261 17 H 3.277378 3.290114 4.222110 3.845211 4.119204 18 H 3.842263 4.109377 4.887453 3.278018 3.294483 19 C 3.832154 4.687384 4.108737 4.265097 5.224279 20 C 4.258139 5.212542 4.703448 3.829314 4.686105 21 O 4.593166 5.301602 4.818471 5.275550 6.189577 22 O 4.637970 5.526283 5.046611 4.641725 5.534184 23 O 5.287664 6.201313 5.782460 4.611468 5.327234 16 17 18 19 20 16 H 0.000000 17 H 4.888096 0.000000 18 H 4.223348 2.645943 0.000000 19 C 4.702522 3.483996 4.273538 0.000000 20 C 4.107598 4.251139 3.476353 2.288842 0.000000 21 O 5.770417 3.748351 5.077939 1.218722 3.400850 22 O 5.047429 4.000989 4.013728 1.400633 1.405976 23 O 4.830450 5.088499 3.782494 3.404003 1.222750 21 22 23 21 O 0.000000 22 O 2.209653 0.000000 23 O 4.407119 2.217224 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089663 0.776952 -0.768237 2 6 0 1.064588 1.297729 0.099546 3 6 0 1.057997 -1.292397 0.094410 4 6 0 -0.094286 -0.774367 -0.774739 5 1 0 0.002943 1.187850 -1.805270 6 1 0 0.001050 -1.181273 -1.812890 7 6 0 0.961385 0.671515 1.452132 8 6 0 0.956758 -0.672293 1.449361 9 1 0 1.042897 -2.407421 0.132285 10 1 0 1.056958 2.412635 0.142416 11 6 0 2.346729 -0.761300 -0.552268 12 1 0 3.226150 -1.151478 0.019541 13 1 0 2.424981 -1.144601 -1.600336 14 6 0 2.348781 0.762176 -0.552144 15 1 0 3.232463 1.149477 0.015305 16 1 0 2.423136 1.145312 -1.600604 17 1 0 0.888330 -1.325203 2.328061 18 1 0 0.898359 1.320714 2.333981 19 6 0 -1.453761 -1.145009 -0.244947 20 6 0 -1.447448 1.143742 -0.225491 21 8 0 -1.969709 -2.203959 0.067632 22 8 0 -2.178879 -0.004955 0.124181 23 8 0 -1.989380 2.203101 0.055909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3081573 0.8935406 0.6663456 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 474.0656095364 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) = -0.157661607227 A.U. after 13 cycles Convg = 0.8356D-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 -0.006701020 -0.002615824 0.001593661 2 6 -0.003154239 0.001736772 0.005147776 3 6 -0.001998810 -0.000586805 0.005144539 4 6 -0.004971228 -0.004304983 0.005350598 5 1 -0.000005109 -0.000052711 0.001834236 6 1 0.000457217 -0.000216587 0.002529728 7 6 0.004063333 0.000722631 -0.007569883 8 6 0.003569846 0.001611763 -0.007516135 9 1 -0.000154203 0.001700317 0.000270830 10 1 0.000113068 -0.001283621 0.000232307 11 6 0.000551605 0.002512475 0.001659528 12 1 0.000116167 0.000141198 0.000068581 13 1 -0.000356796 0.000752069 0.000426120 14 6 0.002672344 -0.001530168 0.001923549 15 1 0.000099856 -0.000045704 0.000061002 16 1 0.000245546 -0.000797205 0.000466027 17 1 0.000652180 -0.002112378 0.000507522 18 1 -0.000895076 0.001997259 0.000505764 19 6 0.015425413 0.000320158 -0.016281024 20 6 0.005071994 0.001805493 -0.017118865 21 8 -0.007847468 0.002843170 0.003126192 22 8 -0.004131675 -0.006217061 0.011205796 23 8 -0.002822946 0.003619744 0.006432152 ------------------------------------------------------------------- Cartesian Forces: Max 0.017118865 RMS 0.004724662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007560382 RMS 0.001727978 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 1.68D-03 DEPred=-1.85D-03 R=-9.07D-01 Trust test=-9.07D-01 RLast= 5.23D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.67902. Iteration 1 RMS(Cart)= 0.01809159 RMS(Int)= 0.00107547 Iteration 2 RMS(Cart)= 0.00087707 RMS(Int)= 0.00037614 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00037614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90093 0.00296 -0.00185 0.00000 -0.00183 2.89910 R2 2.93161 -0.00172 -0.00085 0.00000 -0.00092 2.93069 R3 2.11519 0.00151 0.00169 0.00000 0.00169 2.11688 R4 2.84885 0.00236 0.01097 0.00000 0.01116 2.86000 R5 2.82341 0.00756 0.00358 0.00000 0.00360 2.82701 R6 2.10847 0.00123 0.00398 0.00000 0.00398 2.11245 R7 2.90346 0.00273 -0.00613 0.00000 -0.00611 2.89735 R8 2.89784 0.00347 -0.00262 0.00000 -0.00268 2.89516 R9 2.82239 0.00755 0.00412 0.00000 0.00414 2.82653 R10 2.10850 0.00164 0.00259 0.00000 0.00259 2.11109 R11 2.90372 0.00223 -0.00503 0.00000 -0.00504 2.89868 R12 2.11482 0.00176 0.00145 0.00000 0.00145 2.11627 R13 2.84479 0.00424 0.01096 0.00000 0.01077 2.85557 R14 2.53945 -0.00105 -0.00436 0.00000 -0.00431 2.53514 R15 2.07275 -0.00171 -0.00346 0.00000 -0.00346 2.06930 R16 2.07275 -0.00171 -0.00332 0.00000 -0.00332 2.06943 R17 2.11496 0.00018 0.00025 0.00000 0.00025 2.11521 R18 2.11404 0.00067 -0.00057 0.00000 -0.00057 2.11347 R19 2.87895 0.00263 0.00423 0.00000 0.00424 2.88320 R20 2.11522 0.00010 0.00023 0.00000 0.00023 2.11546 R21 2.11412 0.00068 -0.00065 0.00000 -0.00065 2.11347 R22 2.30305 0.00454 -0.00023 0.00000 -0.00023 2.30282 R23 2.64681 -0.00083 -0.00835 0.00000 -0.00847 2.63834 R24 2.65691 -0.00552 -0.00019 0.00000 -0.00008 2.65683 R25 2.31066 -0.00630 -0.00137 0.00000 -0.00137 2.30929 A1 1.92181 -0.00068 -0.00279 0.00000 -0.00283 1.91898 A2 1.91452 0.00005 -0.00415 0.00000 -0.00410 1.91042 A3 1.97268 0.00051 0.00121 0.00000 0.00126 1.97394 A4 1.94277 -0.00032 0.00812 0.00000 0.00805 1.95083 A5 1.81535 0.00023 0.00000 0.00000 0.00009 1.81544 A6 1.89521 0.00021 -0.00184 0.00000 -0.00192 1.89329 A7 1.89403 0.00028 -0.00301 0.00000 -0.00302 1.89101 A8 1.93432 -0.00056 -0.00201 0.00000 -0.00201 1.93230 A9 1.84464 0.00094 0.00611 0.00000 0.00612 1.85076 A10 1.96444 -0.00046 0.00191 0.00000 0.00193 1.96637 A11 1.87090 0.00055 -0.00033 0.00000 -0.00035 1.87056 A12 1.95014 -0.00061 -0.00241 0.00000 -0.00242 1.94773 A13 1.89969 -0.00040 -0.00507 0.00000 -0.00511 1.89458 A14 1.92480 0.00051 0.00166 0.00000 0.00169 1.92650 A15 1.84931 0.00027 0.00396 0.00000 0.00395 1.85325 A16 1.96406 -0.00049 0.00144 0.00000 0.00145 1.96551 A17 1.87041 0.00089 -0.00048 0.00000 -0.00047 1.86993 A18 1.95092 -0.00073 -0.00154 0.00000 -0.00154 1.94939 A19 1.91049 0.00101 0.00312 0.00000 0.00322 1.91371 A20 1.94682 -0.00074 0.00526 0.00000 0.00517 1.95199 A21 1.82081 -0.00101 -0.00258 0.00000 -0.00268 1.81813 A22 1.91659 -0.00049 -0.00563 0.00000 -0.00560 1.91099 A23 1.97789 -0.00009 -0.00353 0.00000 -0.00350 1.97439 A24 1.89007 0.00129 0.00375 0.00000 0.00378 1.89386 A25 2.00149 -0.00070 -0.00033 0.00000 -0.00033 2.00116 A26 2.07572 0.00186 0.00886 0.00000 0.00887 2.08458 A27 2.20598 -0.00116 -0.00858 0.00000 -0.00857 2.19741 A28 2.00074 -0.00082 0.00021 0.00000 0.00022 2.00096 A29 2.07585 0.00194 0.00852 0.00000 0.00853 2.08438 A30 2.20659 -0.00112 -0.00885 0.00000 -0.00884 2.19775 A31 1.90023 0.00007 0.00097 0.00000 0.00097 1.90120 A32 1.91190 0.00007 -0.00076 0.00000 -0.00076 1.91114 A33 1.92488 -0.00058 -0.00044 0.00000 -0.00044 1.92444 A34 1.87994 -0.00024 -0.00231 0.00000 -0.00232 1.87762 A35 1.92573 0.00051 -0.00228 0.00000 -0.00227 1.92346 A36 1.92049 0.00018 0.00475 0.00000 0.00474 1.92523 A37 1.92567 -0.00052 -0.00022 0.00000 -0.00020 1.92548 A38 1.90099 0.00026 -0.00026 0.00000 -0.00026 1.90073 A39 1.91101 -0.00015 -0.00013 0.00000 -0.00014 1.91087 A40 1.92529 0.00037 -0.00172 0.00000 -0.00172 1.92357 A41 1.92035 0.00028 0.00432 0.00000 0.00430 1.92465 A42 1.87983 -0.00024 -0.00207 0.00000 -0.00207 1.87776 A43 2.32747 -0.00053 -0.01278 0.00000 -0.01038 2.31709 A44 1.93892 -0.00101 0.00207 0.00000 0.00403 1.94295 A45 2.00477 0.00244 0.01586 0.00000 0.01827 2.02305 A46 1.93832 0.00023 -0.00204 0.00000 -0.00051 1.93781 A47 2.33620 -0.00176 -0.01317 0.00000 -0.01206 2.32413 A48 2.00428 0.00188 0.01531 0.00000 0.01645 2.02073 A49 1.90725 0.00192 0.00281 0.00000 0.00275 1.91000 D1 -0.94054 -0.00114 -0.00422 0.00000 -0.00425 -0.94479 D2 -3.10599 -0.00037 -0.00325 0.00000 -0.00329 -3.10928 D3 1.06142 0.00010 -0.00296 0.00000 -0.00301 1.05841 D4 -3.08436 -0.00033 -0.00978 0.00000 -0.00973 -3.09410 D5 1.03338 0.00044 -0.00881 0.00000 -0.00878 1.02460 D6 -1.08240 0.00091 -0.00853 0.00000 -0.00850 -1.09090 D7 1.08118 -0.00098 -0.00529 0.00000 -0.00521 1.07598 D8 -1.08426 -0.00021 -0.00432 0.00000 -0.00425 -1.08851 D9 3.08314 0.00026 -0.00403 0.00000 -0.00397 3.07918 D10 0.00270 0.00019 0.00133 0.00000 0.00135 0.00405 D11 -2.12200 0.00062 0.00281 0.00000 0.00279 -2.11921 D12 2.12463 0.00004 -0.00270 0.00000 -0.00266 2.12197 D13 2.12983 -0.00042 -0.00040 0.00000 -0.00038 2.12945 D14 0.00514 0.00000 0.00108 0.00000 0.00105 0.00619 D15 -2.03142 -0.00058 -0.00443 0.00000 -0.00439 -2.03581 D16 -2.11578 -0.00019 0.00133 0.00000 0.00126 -2.11452 D17 2.04271 0.00023 0.00281 0.00000 0.00270 2.04541 D18 0.00615 -0.00035 -0.00270 0.00000 -0.00274 0.00341 D19 -2.03848 -0.00154 -0.06257 0.00000 -0.06254 -2.10102 D20 0.99428 0.00286 0.08294 0.00000 0.08314 1.07742 D21 0.04571 -0.00195 -0.06530 0.00000 -0.06523 -0.01952 D22 3.07848 0.00245 0.08021 0.00000 0.08044 -3.12427 D23 2.11619 -0.00209 -0.05679 0.00000 -0.05679 2.05940 D24 -1.13423 0.00230 0.08872 0.00000 0.08888 -1.04535 D25 0.98605 0.00075 0.00370 0.00000 0.00371 0.98975 D26 -2.15602 0.00080 -0.00430 0.00000 -0.00429 -2.16031 D27 3.13342 -0.00008 0.00027 0.00000 0.00029 3.13371 D28 -0.00864 -0.00003 -0.00773 0.00000 -0.00770 -0.01635 D29 -0.99868 -0.00075 -0.00176 0.00000 -0.00176 -1.00043 D30 2.14244 -0.00070 -0.00977 0.00000 -0.00975 2.13269 D31 -1.06894 -0.00009 0.00131 0.00000 0.00133 -1.06761 D32 3.09856 -0.00039 0.00374 0.00000 0.00375 3.10230 D33 1.04709 -0.00017 0.00646 0.00000 0.00647 1.05356 D34 0.94889 0.00093 0.00064 0.00000 0.00065 0.94953 D35 -1.16680 0.00063 0.00307 0.00000 0.00306 -1.16374 D36 3.06492 0.00086 0.00579 0.00000 0.00578 3.07070 D37 3.10876 0.00034 0.00127 0.00000 0.00129 3.11005 D38 0.99307 0.00004 0.00370 0.00000 0.00370 0.99677 D39 -1.05840 0.00027 0.00642 0.00000 0.00642 -1.05197 D40 0.93982 0.00063 0.00124 0.00000 0.00122 0.94104 D41 3.08260 0.00005 0.00616 0.00000 0.00612 3.08872 D42 -1.08451 0.00128 0.00455 0.00000 0.00457 -1.07993 D43 3.10236 0.00009 0.00072 0.00000 0.00070 3.10306 D44 -1.03805 -0.00050 0.00564 0.00000 0.00560 -1.03245 D45 1.07803 0.00074 0.00403 0.00000 0.00406 1.08209 D46 -1.06657 -0.00035 0.00220 0.00000 0.00219 -1.06438 D47 1.07621 -0.00094 0.00712 0.00000 0.00709 1.08330 D48 -3.09090 0.00030 0.00551 0.00000 0.00555 -3.08535 D49 -0.99462 0.00002 -0.00213 0.00000 -0.00210 -0.99672 D50 2.14804 0.00003 0.01015 0.00000 0.01015 2.15819 D51 -3.13367 -0.00002 -0.00160 0.00000 -0.00159 -3.13526 D52 0.00899 0.00000 0.01067 0.00000 0.01066 0.01965 D53 0.99804 0.00059 -0.00025 0.00000 -0.00025 0.99779 D54 -2.14248 0.00061 0.01202 0.00000 0.01200 -2.13049 D55 -3.09679 -0.00029 -0.00706 0.00000 -0.00709 -3.10388 D56 -1.04513 -0.00049 -0.00972 0.00000 -0.00975 -1.05488 D57 1.07114 -0.00060 -0.00458 0.00000 -0.00463 1.06651 D58 1.16007 -0.00038 -0.00293 0.00000 -0.00291 1.15716 D59 -3.07145 -0.00059 -0.00559 0.00000 -0.00557 -3.07702 D60 -0.95518 -0.00069 -0.00046 0.00000 -0.00045 -0.95563 D61 -0.99948 0.00009 -0.00342 0.00000 -0.00342 -1.00290 D62 1.05218 -0.00012 -0.00608 0.00000 -0.00608 1.04610 D63 -3.11473 -0.00023 -0.00094 0.00000 -0.00096 -3.11569 D64 -3.01893 -0.00420 -0.12423 0.00000 -0.12458 3.13968 D65 -0.05660 0.00267 0.07047 0.00000 0.07033 0.01373 D66 -0.94222 -0.00367 -0.12394 0.00000 -0.12423 -1.06645 D67 2.02010 0.00320 0.07077 0.00000 0.07068 2.09078 D68 1.18870 -0.00344 -0.13076 0.00000 -0.13097 1.05773 D69 -2.13216 0.00344 0.06395 0.00000 0.06394 -2.06822 D70 0.00172 0.00021 0.00123 0.00000 0.00124 0.00296 D71 -3.14103 0.00019 -0.01189 0.00000 -0.01192 3.13023 D72 -3.13936 0.00015 0.00978 0.00000 0.00983 -3.12953 D73 0.00108 0.00014 -0.00334 0.00000 -0.00334 -0.00226 D74 0.00402 -0.00020 0.00043 0.00000 0.00043 0.00445 D75 2.10519 0.00003 -0.00114 0.00000 -0.00114 2.10405 D76 -2.10644 0.00013 -0.00208 0.00000 -0.00208 -2.10852 D77 -2.09596 -0.00025 0.00097 0.00000 0.00096 -2.09500 D78 0.00520 -0.00002 -0.00060 0.00000 -0.00060 0.00460 D79 2.07676 0.00009 -0.00154 0.00000 -0.00154 2.07522 D80 2.11517 -0.00038 0.00229 0.00000 0.00228 2.11745 D81 -2.06685 -0.00015 0.00072 0.00000 0.00072 -2.06614 D82 0.00471 -0.00005 -0.00022 0.00000 -0.00023 0.00448 D83 0.08791 -0.00389 -0.11502 0.00000 -0.11467 -0.02675 D84 3.08612 0.00135 0.04249 0.00000 0.04149 3.12761 D85 -0.08360 0.00360 0.11298 0.00000 0.11270 0.02910 D86 -3.13878 0.00034 -0.00424 0.00000 -0.00355 3.14085 Item Value Threshold Converged? Maximum Force 0.007560 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.106214 0.001800 NO RMS Displacement 0.018036 0.001200 NO Predicted change in Energy=-4.743064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324909 0.308464 -0.220725 2 6 0 0.208681 0.314190 -0.261206 3 6 0 -0.683440 2.745076 -0.259954 4 6 0 -1.859559 1.764239 -0.216469 5 1 0 -1.672379 -0.264450 0.676990 6 1 0 -2.488311 1.974527 0.686075 7 6 0 0.645818 1.140106 -1.429432 8 6 0 0.181914 2.398881 -1.429799 9 1 0 -1.055854 3.797639 -0.297664 10 1 0 0.607107 -0.729593 -0.298448 11 6 0 0.141007 2.480406 1.006196 12 1 0 0.995119 3.203011 1.041023 13 1 0 -0.492871 2.662866 1.909369 14 6 0 0.663221 1.046836 1.006613 15 1 0 1.781956 1.042740 1.046486 16 1 0 0.290937 0.499023 1.907794 17 1 0 0.393753 3.161446 -2.186672 18 1 0 1.300348 0.696754 -2.187133 19 6 0 -2.739945 1.838606 -1.442362 20 6 0 -1.949122 -0.307694 -1.454108 21 8 0 -3.409810 2.733920 -1.926797 22 8 0 -2.778667 0.615530 -2.114538 23 8 0 -1.897626 -1.424200 -1.948183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534135 0.000000 3 C 2.519940 2.589419 0.000000 4 C 1.550854 2.526313 1.532053 0.000000 5 H 1.120205 2.180234 3.303500 2.224609 0.000000 6 H 2.225209 3.305727 2.178595 1.119882 2.383033 7 C 2.456901 1.495987 2.389673 2.852671 3.432758 8 C 2.846440 2.390035 1.495736 2.458160 3.869147 9 H 3.500379 3.706049 1.117140 2.187979 4.222632 10 H 2.194605 1.117861 3.706794 3.508612 2.522676 11 C 2.893367 2.510653 1.533916 2.451543 3.306203 12 H 3.918283 3.264900 2.172512 3.435191 4.389914 13 H 3.282194 3.274119 2.179229 2.682266 3.388093 14 C 2.450350 1.533213 2.510321 2.893962 2.698731 15 H 3.434763 2.171644 3.268473 3.921255 3.711832 16 H 2.679153 2.178415 3.270061 3.276872 2.439749 17 H 3.867590 3.442171 2.246320 3.303226 4.919982 18 H 3.302954 2.246617 3.441665 3.874023 4.238422 19 C 2.415794 3.523262 2.539486 1.511101 3.170836 20 C 1.513449 2.542808 3.513881 2.415094 2.149427 21 O 3.624959 4.660768 3.195556 2.503754 4.334581 22 O 2.407120 3.528441 3.516308 2.401449 3.129036 23 O 2.512815 3.210050 4.659101 3.628557 2.878765 6 7 8 9 10 6 H 0.000000 7 C 3.872259 0.000000 8 C 3.433235 1.341538 0.000000 9 H 2.518613 3.352472 2.184107 0.000000 10 H 4.226484 2.185497 3.353819 4.822994 0.000000 11 C 2.696609 2.825513 2.437702 2.206270 3.496204 12 H 3.710720 3.237396 2.722662 2.520348 4.172543 13 H 2.439680 3.842265 3.416880 2.544730 4.194424 14 C 3.300835 2.437892 2.827683 3.496180 2.205002 15 H 4.385579 2.725886 3.245187 4.177244 2.516005 16 H 3.375489 3.416724 3.841989 4.190317 2.544988 17 H 4.238838 2.173193 1.095097 2.464641 4.330254 18 H 4.923613 1.095026 2.172944 4.328657 2.466208 19 C 2.147566 3.457089 2.975118 2.825652 4.371150 20 C 3.174845 2.971607 3.444918 4.357643 2.836875 21 O 2.872793 4.385856 3.641392 3.053962 5.548249 22 O 3.126438 3.531522 3.523386 4.049066 4.070750 23 O 4.340457 3.648818 4.382825 5.540794 3.078602 11 12 13 14 15 11 C 0.000000 12 H 1.119321 0.000000 13 H 1.118398 1.805518 0.000000 14 C 1.525723 2.181841 2.182446 0.000000 15 H 2.182022 2.299111 2.923049 1.119452 0.000000 16 H 2.182026 2.925528 2.301429 1.118402 1.805718 17 H 3.274462 3.283502 4.220454 3.839435 4.107229 18 H 3.837035 4.098229 4.884932 3.275439 3.287544 19 C 3.835000 4.688231 4.118598 4.266840 5.222582 20 C 4.265588 5.217210 4.717825 3.835914 4.690158 21 O 4.612484 5.332110 4.819725 5.295350 6.217309 22 O 4.662750 5.558245 5.060462 4.666284 5.565416 23 O 5.303803 6.222090 5.792940 4.625448 5.347257 16 17 18 19 20 16 H 0.000000 17 H 4.885051 0.000000 18 H 4.222137 2.626142 0.000000 19 C 4.712141 3.481949 4.264092 0.000000 20 C 4.119592 4.249782 3.479267 2.287388 0.000000 21 O 5.778787 3.836327 5.138424 1.218598 3.407119 22 O 5.061145 4.068309 4.080469 1.396150 1.405936 23 O 4.832923 5.131807 3.844812 3.407530 1.222026 21 22 23 21 O 0.000000 22 O 2.218369 0.000000 23 O 4.424603 2.228094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096343 0.774851 -0.751836 2 6 0 1.076109 1.295965 0.089215 3 6 0 1.067130 -1.293429 0.095895 4 6 0 -0.100055 -0.775998 -0.750942 5 1 0 -0.024315 1.189619 -1.789929 6 1 0 -0.023651 -1.193413 -1.787313 7 6 0 0.993307 0.675571 1.447976 8 6 0 0.986577 -0.665946 1.451255 9 1 0 1.052570 -2.409691 0.137740 10 1 0 1.071322 2.413250 0.124804 11 6 0 2.344820 -0.767677 -0.570432 12 1 0 3.232616 -1.153427 -0.008388 13 1 0 2.409750 -1.160715 -1.615477 14 6 0 2.347730 0.758028 -0.577377 15 1 0 3.239639 1.145628 -0.022906 16 1 0 2.409460 1.140688 -1.626464 17 1 0 0.941446 -1.306034 2.338660 18 1 0 0.952612 1.320076 2.332305 19 6 0 -1.452286 -1.142390 -0.184678 20 6 0 -1.447884 1.144990 -0.180117 21 8 0 -1.993342 -2.210995 0.039646 22 8 0 -2.204126 -0.003828 0.111379 23 8 0 -1.999541 2.213603 0.036878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071001 0.8856755 0.6601712 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 473.4230966270 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) = -0.159822398832 A.U. after 13 cycles Convg = 0.7426D-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 -0.004115618 -0.001525872 -0.003160361 2 6 -0.002378379 -0.000066555 0.002208414 3 6 -0.001233523 -0.000049213 0.002607737 4 6 -0.002421148 -0.003209989 -0.000840442 5 1 -0.000704423 0.000446065 0.000809236 6 1 -0.000272854 -0.000885103 0.001149283 7 6 0.004537954 -0.002031309 -0.005842917 8 6 0.002606751 0.004399977 -0.005606317 9 1 0.000088832 0.000819918 0.000050409 10 1 -0.000146747 -0.000075335 -0.000084092 11 6 0.001880092 0.001325152 0.002763040 12 1 0.000186795 0.000125638 0.000065028 13 1 -0.000373712 0.000205197 0.000682899 14 6 0.002649687 0.000381143 0.003185790 15 1 0.000174797 0.000075649 0.000127307 16 1 -0.000123374 -0.000434354 0.000735667 17 1 -0.000054143 -0.000646221 -0.000025861 18 1 -0.000351663 0.000442088 0.000013049 19 6 0.002154617 -0.001911479 0.000396952 20 6 -0.003856184 -0.000544298 -0.003314707 21 8 -0.002352003 0.002395099 -0.001339164 22 8 0.004408355 -0.005601775 0.003361127 23 8 -0.000304110 0.006365577 0.002057924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006365577 RMS 0.002324380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006891734 RMS 0.001366963 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00414 0.00433 0.00442 0.00459 Eigenvalues --- 0.00675 0.01069 0.02068 0.02703 0.02930 Eigenvalues --- 0.03197 0.03702 0.04255 0.04494 0.04615 Eigenvalues --- 0.04752 0.04921 0.05079 0.05112 0.05501 Eigenvalues --- 0.05614 0.06334 0.07512 0.07961 0.07972 Eigenvalues --- 0.08139 0.08192 0.08665 0.09220 0.10641 Eigenvalues --- 0.12256 0.13958 0.15995 0.16256 0.18583 Eigenvalues --- 0.19487 0.22007 0.24703 0.24996 0.25063 Eigenvalues --- 0.26486 0.27103 0.27419 0.27590 0.28130 Eigenvalues --- 0.28692 0.29570 0.29936 0.31374 0.31458 Eigenvalues --- 0.31557 0.31576 0.31581 0.31581 0.31582 Eigenvalues --- 0.31586 0.32970 0.37011 0.37230 0.41650 Eigenvalues --- 0.48494 0.83180 0.98398 RFO step: Lambda=-9.14928795D-04 EMin= 3.71900577D-03 Quartic linear search produced a step of -0.00174. Iteration 1 RMS(Cart)= 0.00914066 RMS(Int)= 0.00010633 Iteration 2 RMS(Cart)= 0.00009075 RMS(Int)= 0.00006506 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89910 0.00360 0.00000 0.00746 0.00747 2.90656 R2 2.93069 -0.00198 0.00000 -0.00824 -0.00828 2.92241 R3 2.11688 0.00064 0.00000 0.00070 0.00071 2.11759 R4 2.86000 -0.00163 0.00001 -0.01006 -0.01006 2.84994 R5 2.82701 0.00597 0.00000 0.01318 0.01320 2.84020 R6 2.11245 0.00002 0.00000 -0.00176 -0.00175 2.11070 R7 2.89735 0.00452 -0.00001 0.01301 0.01300 2.91035 R8 2.89516 0.00471 0.00000 0.01263 0.01260 2.90776 R9 2.82653 0.00605 0.00000 0.01334 0.01337 2.83990 R10 2.11109 0.00074 0.00000 0.00053 0.00054 2.11163 R11 2.89868 0.00382 0.00000 0.01101 0.01100 2.90968 R12 2.11627 0.00091 0.00000 0.00140 0.00140 2.11767 R13 2.85557 0.00022 0.00001 -0.00442 -0.00441 2.85116 R14 2.53514 0.00253 0.00000 0.01185 0.01190 2.54703 R15 2.06930 -0.00040 0.00000 -0.00002 -0.00003 2.06927 R16 2.06943 -0.00044 0.00000 -0.00018 -0.00018 2.06925 R17 2.11521 0.00023 0.00000 0.00036 0.00036 2.11557 R18 2.11347 0.00080 0.00000 0.00216 0.00216 2.11562 R19 2.88320 0.00095 0.00000 -0.00062 -0.00063 2.88257 R20 2.11546 0.00018 0.00000 0.00025 0.00025 2.11570 R21 2.11347 0.00085 0.00000 0.00231 0.00231 2.11578 R22 2.30282 0.00358 0.00000 0.00310 0.00310 2.30592 R23 2.63834 0.00040 -0.00001 0.00531 0.00532 2.64366 R24 2.65683 -0.00689 0.00000 -0.01429 -0.01429 2.64255 R25 2.30929 -0.00666 0.00000 -0.00569 -0.00569 2.30360 A1 1.91898 -0.00019 0.00000 -0.00460 -0.00463 1.91435 A2 1.91042 0.00017 0.00000 0.00480 0.00474 1.91516 A3 1.97394 0.00038 0.00000 0.00460 0.00462 1.97856 A4 1.95083 -0.00049 0.00001 -0.00966 -0.00962 1.94121 A5 1.81544 0.00012 0.00000 0.00211 0.00212 1.81756 A6 1.89329 0.00000 0.00000 0.00233 0.00229 1.89558 A7 1.89101 0.00070 0.00000 0.00776 0.00769 1.89870 A8 1.93230 -0.00047 0.00000 -0.00623 -0.00622 1.92608 A9 1.85076 0.00044 0.00001 0.00579 0.00577 1.85653 A10 1.96637 -0.00082 0.00000 -0.00764 -0.00760 1.95877 A11 1.87056 0.00066 0.00000 0.00559 0.00553 1.87609 A12 1.94773 -0.00037 0.00000 -0.00384 -0.00384 1.94389 A13 1.89458 0.00018 0.00000 0.00523 0.00520 1.89978 A14 1.92650 0.00026 0.00000 -0.00270 -0.00269 1.92381 A15 1.85325 0.00007 0.00000 0.00637 0.00635 1.85960 A16 1.96551 -0.00082 0.00000 -0.00707 -0.00706 1.95845 A17 1.86993 0.00093 0.00000 0.00422 0.00416 1.87409 A18 1.94939 -0.00054 0.00000 -0.00485 -0.00485 1.94454 A19 1.91371 0.00052 0.00000 -0.00168 -0.00167 1.91204 A20 1.95199 -0.00060 0.00000 -0.01128 -0.01130 1.94069 A21 1.81813 -0.00075 0.00000 -0.00071 -0.00065 1.81749 A22 1.91099 -0.00007 0.00000 0.00578 0.00577 1.91676 A23 1.97439 0.00042 0.00000 0.00358 0.00352 1.97790 A24 1.89386 0.00044 0.00000 0.00363 0.00360 1.89745 A25 2.00116 -0.00110 0.00000 -0.00803 -0.00799 1.99317 A26 2.08458 0.00094 0.00001 0.00298 0.00296 2.08754 A27 2.19741 0.00016 -0.00001 0.00511 0.00507 2.20248 A28 2.00096 -0.00116 0.00000 -0.00812 -0.00815 1.99282 A29 2.08438 0.00100 0.00001 0.00333 0.00321 2.08759 A30 2.19775 0.00017 -0.00001 0.00510 0.00497 2.20272 A31 1.90120 0.00007 0.00000 0.00044 0.00044 1.90164 A32 1.91114 0.00023 0.00000 0.00210 0.00209 1.91323 A33 1.92444 -0.00041 0.00000 -0.00466 -0.00466 1.91978 A34 1.87762 -0.00011 0.00000 0.00158 0.00157 1.87919 A35 1.92346 0.00048 0.00000 0.00135 0.00133 1.92479 A36 1.92523 -0.00026 0.00000 -0.00061 -0.00059 1.92464 A37 1.92548 -0.00037 0.00000 -0.00501 -0.00501 1.92047 A38 1.90073 0.00026 0.00000 0.00235 0.00234 1.90307 A39 1.91087 0.00008 0.00000 0.00108 0.00107 1.91194 A40 1.92357 0.00033 0.00000 0.00138 0.00138 1.92495 A41 1.92465 -0.00016 0.00000 -0.00080 -0.00081 1.92385 A42 1.87776 -0.00012 0.00000 0.00122 0.00122 1.87898 A43 2.31709 0.00081 -0.00001 0.00680 0.00643 2.32353 A44 1.94295 -0.00118 0.00000 -0.00356 -0.00375 1.93920 A45 2.02305 0.00036 0.00001 -0.00381 -0.00413 2.01892 A46 1.93781 0.00100 0.00000 0.00240 0.00227 1.94009 A47 2.32413 0.00016 -0.00001 0.00477 0.00452 2.32865 A48 2.02073 -0.00115 0.00001 -0.00605 -0.00628 2.01445 A49 1.91000 0.00082 0.00000 -0.00038 -0.00023 1.90977 D1 -0.94479 -0.00115 0.00000 -0.00282 -0.00282 -0.94761 D2 -3.10928 -0.00029 0.00000 0.00556 0.00558 -3.10370 D3 1.05841 0.00015 0.00000 0.01016 0.01020 1.06861 D4 -3.09410 -0.00052 -0.00001 0.00910 0.00910 -3.08499 D5 1.02460 0.00034 -0.00001 0.01748 0.01750 1.04210 D6 -1.09090 0.00078 -0.00001 0.02208 0.02212 -1.06878 D7 1.07598 -0.00090 0.00000 -0.00037 -0.00038 1.07560 D8 -1.08851 -0.00003 0.00000 0.00801 0.00802 -1.08049 D9 3.07918 0.00041 0.00000 0.01261 0.01264 3.09182 D10 0.00405 0.00005 0.00000 -0.00913 -0.00911 -0.00506 D11 -2.11921 0.00018 0.00000 -0.00777 -0.00778 -2.12699 D12 2.12197 0.00039 0.00000 -0.00616 -0.00619 2.11579 D13 2.12945 -0.00020 0.00000 -0.01273 -0.01269 2.11676 D14 0.00619 -0.00007 0.00000 -0.01137 -0.01136 -0.00517 D15 -2.03581 0.00014 0.00000 -0.00977 -0.00977 -2.04558 D16 -2.11452 -0.00037 0.00000 -0.01342 -0.01340 -2.12792 D17 2.04541 -0.00024 0.00000 -0.01207 -0.01208 2.03334 D18 0.00341 -0.00003 0.00000 -0.01046 -0.01048 -0.00707 D19 -2.10102 0.00005 -0.00005 0.00737 0.00734 -2.09367 D20 1.07742 -0.00010 0.00007 -0.03272 -0.03270 1.04472 D21 -0.01952 0.00010 -0.00005 0.00557 0.00552 -0.01400 D22 -3.12427 -0.00006 0.00007 -0.03453 -0.03452 3.12439 D23 2.05940 -0.00041 -0.00005 -0.00339 -0.00340 2.05600 D24 -1.04535 -0.00056 0.00007 -0.04348 -0.04344 -1.08880 D25 0.98975 0.00054 0.00000 0.01186 0.01193 1.00168 D26 -2.16031 0.00072 0.00000 0.01889 0.01895 -2.14135 D27 3.13371 -0.00010 0.00000 0.00439 0.00442 3.13813 D28 -0.01635 0.00007 -0.00001 0.01142 0.01144 -0.00491 D29 -1.00043 -0.00063 0.00000 -0.00143 -0.00143 -1.00186 D30 2.13269 -0.00046 -0.00001 0.00559 0.00560 2.13829 D31 -1.06761 -0.00011 0.00000 -0.00218 -0.00219 -1.06980 D32 3.10230 -0.00045 0.00000 -0.00226 -0.00227 3.10004 D33 1.05356 -0.00050 0.00001 -0.00570 -0.00570 1.04786 D34 0.94953 0.00120 0.00000 0.01210 0.01211 0.96164 D35 -1.16374 0.00086 0.00000 0.01202 0.01203 -1.15171 D36 3.07070 0.00082 0.00000 0.00859 0.00860 3.07929 D37 3.11005 0.00039 0.00000 0.00393 0.00394 3.11398 D38 0.99677 0.00006 0.00000 0.00385 0.00386 1.00063 D39 -1.05197 0.00001 0.00001 0.00041 0.00043 -1.05155 D40 0.94104 0.00088 0.00000 0.01283 0.01287 0.95391 D41 3.08872 0.00042 0.00001 0.00145 0.00145 3.09017 D42 -1.07993 0.00122 0.00000 0.01263 0.01263 -1.06730 D43 3.10306 0.00015 0.00000 0.00573 0.00577 3.10883 D44 -1.03245 -0.00031 0.00000 -0.00564 -0.00564 -1.03809 D45 1.08209 0.00048 0.00000 0.00554 0.00554 1.08763 D46 -1.06438 -0.00031 0.00000 0.00224 0.00227 -1.06211 D47 1.08330 -0.00077 0.00001 -0.00913 -0.00915 1.07415 D48 -3.08535 0.00002 0.00000 0.00205 0.00204 -3.08332 D49 -0.99672 0.00006 0.00000 0.00232 0.00231 -0.99441 D50 2.15819 -0.00019 0.00001 -0.02184 -0.02180 2.13639 D51 -3.13526 0.00014 0.00000 0.00674 0.00674 -3.12852 D52 0.01965 -0.00011 0.00001 -0.01742 -0.01737 0.00228 D53 0.99779 0.00069 0.00000 0.01442 0.01444 1.01224 D54 -2.13049 0.00044 0.00001 -0.00974 -0.00967 -2.14015 D55 -3.10388 0.00000 -0.00001 0.00248 0.00249 -3.10139 D56 -1.05488 0.00005 -0.00001 0.00583 0.00584 -1.04904 D57 1.06651 -0.00038 0.00000 0.00344 0.00347 1.06998 D58 1.15716 -0.00067 0.00000 -0.00860 -0.00860 1.14855 D59 -3.07702 -0.00062 0.00000 -0.00525 -0.00526 -3.08228 D60 -0.95563 -0.00105 0.00000 -0.00764 -0.00763 -0.96326 D61 -1.00290 0.00006 0.00000 0.00045 0.00045 -1.00245 D62 1.04610 0.00010 -0.00001 0.00379 0.00379 1.04990 D63 -3.11569 -0.00032 0.00000 0.00140 0.00142 -3.11427 D64 3.13968 -0.00052 -0.00010 -0.03551 -0.03569 3.10399 D65 0.01373 -0.00010 0.00006 0.01253 0.01256 0.02629 D66 -1.06645 -0.00014 -0.00010 -0.03610 -0.03627 -1.10272 D67 2.09078 0.00028 0.00006 0.01194 0.01198 2.10277 D68 1.05773 0.00036 -0.00011 -0.02382 -0.02398 1.03375 D69 -2.06822 0.00078 0.00005 0.02422 0.02427 -2.04394 D70 0.00296 0.00009 0.00000 -0.00979 -0.00972 -0.00676 D71 3.13023 0.00036 -0.00001 0.01618 0.01624 -3.13671 D72 -3.12953 -0.00010 0.00001 -0.01732 -0.01726 3.13639 D73 -0.00226 0.00017 0.00000 0.00864 0.00869 0.00643 D74 0.00445 -0.00014 0.00000 -0.00487 -0.00486 -0.00041 D75 2.10405 0.00015 0.00000 -0.00427 -0.00427 2.09978 D76 -2.10852 0.00011 0.00000 -0.00241 -0.00241 -2.11093 D77 -2.09500 -0.00027 0.00000 -0.00329 -0.00328 -2.09828 D78 0.00460 0.00002 0.00000 -0.00269 -0.00269 0.00191 D79 2.07522 -0.00003 0.00000 -0.00083 -0.00083 2.07439 D80 2.11745 -0.00028 0.00000 -0.00569 -0.00568 2.11177 D81 -2.06614 0.00001 0.00000 -0.00510 -0.00509 -2.07123 D82 0.00448 -0.00004 0.00000 -0.00323 -0.00323 0.00125 D83 -0.02675 0.00015 -0.00010 -0.00946 -0.00955 -0.03630 D84 3.12761 0.00049 0.00004 0.02965 0.02941 -3.12616 D85 0.02910 -0.00015 0.00009 0.00214 0.00224 0.03134 D86 3.14085 -0.00001 0.00000 0.03483 0.03465 -3.10768 Item Value Threshold Converged? Maximum Force 0.006892 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.033736 0.001800 NO RMS Displacement 0.009140 0.001200 NO Predicted change in Energy=-4.668029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332877 0.310652 -0.222202 2 6 0 0.204641 0.319863 -0.263013 3 6 0 -0.677261 2.743926 -0.257646 4 6 0 -1.862713 1.763527 -0.223352 5 1 0 -1.683938 -0.248440 0.683263 6 1 0 -2.496061 1.964493 0.679023 7 6 0 0.652722 1.141067 -1.439348 8 6 0 0.195840 2.409090 -1.434092 9 1 0 -1.048107 3.797421 -0.293122 10 1 0 0.598534 -0.724576 -0.302215 11 6 0 0.146610 2.480562 1.016192 12 1 0 1.000045 3.204145 1.053396 13 1 0 -0.490203 2.659457 1.919428 14 6 0 0.668404 1.047199 1.012835 15 1 0 1.787343 1.041249 1.050337 16 1 0 0.295469 0.497347 1.914022 17 1 0 0.396484 3.172059 -2.193468 18 1 0 1.296490 0.688876 -2.201015 19 6 0 -2.734354 1.836855 -1.452679 20 6 0 -1.959885 -0.311098 -1.444795 21 8 0 -3.427662 2.719056 -1.932292 22 8 0 -2.781353 0.603496 -2.111251 23 8 0 -1.890799 -1.417904 -1.950955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538087 0.000000 3 C 2.520300 2.579508 0.000000 4 C 1.546471 2.521843 1.538719 0.000000 5 H 1.120578 2.187496 3.294384 2.214029 0.000000 6 H 2.213683 3.299399 2.189269 1.120624 2.357252 7 C 2.472577 1.502969 2.394667 2.862432 3.449085 8 C 2.865152 2.395073 1.502812 2.473921 3.883198 9 H 3.499097 3.696443 1.117424 2.192071 4.210297 10 H 2.192817 1.116933 3.695963 3.500659 2.531314 11 C 2.903621 2.511644 1.539737 2.467385 3.302908 12 H 3.929628 3.268743 2.178070 3.449761 4.388748 13 H 3.288399 3.274074 2.186728 2.697773 3.377718 14 C 2.464335 1.540092 2.510741 2.906517 2.705700 15 H 3.448029 2.179503 3.268669 3.932795 3.721268 16 H 2.692549 2.186146 3.272531 3.290795 2.447247 17 H 3.881266 3.449418 2.254691 3.311992 4.929863 18 H 3.312450 2.254807 3.449001 3.878994 4.252126 19 C 2.409877 3.514863 2.546078 1.508768 3.164503 20 C 1.508126 2.545563 3.519605 2.409447 2.146788 21 O 3.621179 4.662214 3.220212 2.506507 4.322931 22 O 2.398404 3.523150 3.527675 2.398694 3.120805 23 O 2.507542 3.203100 4.654116 3.620346 2.889557 6 7 8 9 10 6 H 0.000000 7 C 3.883344 0.000000 8 C 3.450979 1.347833 0.000000 9 H 2.530072 3.356020 2.185561 0.000000 10 H 4.215499 2.185550 3.356065 4.812480 0.000000 11 C 2.713618 2.842547 2.451821 2.208115 3.495045 12 H 3.728224 3.254336 2.732482 2.521908 4.175373 13 H 2.458668 3.859167 3.432118 2.549823 4.191983 14 C 3.311601 2.454030 2.839986 3.495090 2.207583 15 H 4.397477 2.737857 3.252116 4.176259 2.522063 16 H 3.386795 3.433234 3.856755 4.191321 2.548853 17 H 4.251616 2.181578 1.095002 2.467637 4.336061 18 H 4.930037 1.095011 2.181453 4.335924 2.467880 19 C 2.148774 3.457829 2.985604 2.834046 4.358054 20 C 3.158544 2.989068 3.470834 4.363211 2.832307 21 O 2.873363 4.402564 3.670701 3.084158 5.543104 22 O 3.117585 3.540240 3.547167 4.063359 4.057095 23 O 4.327093 3.644115 4.389430 5.536980 3.065261 11 12 13 14 15 11 C 0.000000 12 H 1.119512 0.000000 13 H 1.119540 1.807633 0.000000 14 C 1.525388 2.182669 2.182581 0.000000 15 H 2.182840 2.301730 2.925941 1.119583 0.000000 16 H 2.182062 2.926407 2.300441 1.119623 1.807614 17 H 3.292798 3.302641 4.238500 3.856079 4.122755 18 H 3.857821 4.123790 4.904438 3.294195 3.307022 19 C 3.848329 4.700599 4.133279 4.275638 5.229132 20 C 4.276347 5.230590 4.722516 3.846143 4.700664 21 O 4.639597 5.362298 4.844375 5.314756 6.237578 22 O 4.677312 5.574705 5.071757 4.675212 5.573172 23 O 5.305943 6.224664 5.793653 4.627127 5.346393 16 17 18 19 20 16 H 0.000000 17 H 4.902628 0.000000 18 H 4.239369 2.641262 0.000000 19 C 4.723218 3.483343 4.257413 0.000000 20 C 4.125755 4.271460 3.489384 2.283323 0.000000 21 O 5.795845 3.859730 5.148927 1.220238 3.402036 22 O 5.067635 4.086921 4.079724 1.398964 1.398376 23 O 4.835908 5.134028 3.828821 3.399018 1.219012 21 22 23 21 O 0.000000 22 O 2.219309 0.000000 23 O 4.413244 2.214687 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102670 0.768859 -0.755108 2 6 0 1.074829 1.288154 0.087235 3 6 0 1.073308 -1.291339 0.096110 4 6 0 -0.107012 -0.777584 -0.746835 5 1 0 -0.026311 1.168718 -1.799127 6 1 0 -0.038298 -1.188473 -1.787145 7 6 0 0.996102 0.676837 1.458005 8 6 0 1.000137 -0.670981 1.462949 9 1 0 1.061147 -2.407918 0.137806 10 1 0 1.065657 2.404531 0.121268 11 6 0 2.354604 -0.767897 -0.578485 12 1 0 3.244022 -1.154777 -0.019408 13 1 0 2.414887 -1.159251 -1.625661 14 6 0 2.355650 0.757483 -0.583413 15 1 0 3.246668 1.146933 -0.028544 16 1 0 2.415173 1.141177 -1.633552 17 1 0 0.945843 -1.314724 2.347074 18 1 0 0.943601 1.326521 2.337893 19 6 0 -1.454090 -1.139167 -0.171493 20 6 0 -1.451101 1.144048 -0.193491 21 8 0 -2.014500 -2.203205 0.035260 22 8 0 -2.206902 0.006579 0.107146 23 8 0 -1.992464 2.209974 0.044664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077761 0.8793953 0.6586990 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 473.0130658045 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) = -0.159989494187 A.U. after 12 cycles Convg = 0.5861D-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 0.001802689 -0.000717678 0.001198318 2 6 -0.000619474 0.001807080 0.001649469 3 6 0.000341530 -0.001176983 0.001919890 4 6 0.003716265 0.002203099 -0.000172871 5 1 0.000395081 -0.000283163 0.000756592 6 1 0.000027645 0.000641233 0.000377085 7 6 -0.001795288 0.004373954 0.000437880 8 6 0.000064320 -0.005129147 -0.000511434 9 1 -0.000006889 0.000338034 0.000186445 10 1 0.000190068 -0.000550419 0.000091557 11 6 -0.001072765 0.000504535 -0.001575382 12 1 -0.000305014 -0.000034678 -0.000135978 13 1 -0.000092382 0.000266692 -0.000450105 14 6 -0.000338558 -0.001073875 -0.001506271 15 1 -0.000356825 -0.000185855 -0.000262284 16 1 0.000174691 -0.000281437 -0.000415330 17 1 0.000409724 -0.000900675 0.000903243 18 1 -0.000477781 0.000846475 0.000777579 19 6 -0.004867625 -0.000570174 -0.000335212 20 6 0.001143811 0.001014704 -0.003695448 21 8 0.001526724 0.000131705 -0.000461766 22 8 0.000344285 0.001639843 0.000843114 23 8 -0.000204233 -0.002863269 0.000380910 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129147 RMS 0.001487625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005088761 RMS 0.000751893 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 Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= -1.67D-04 DEPred=-4.67D-04 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.39D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00432 0.00442 0.00453 0.00585 Eigenvalues --- 0.00702 0.01083 0.02076 0.02642 0.02900 Eigenvalues --- 0.03319 0.03720 0.04265 0.04525 0.04630 Eigenvalues --- 0.04769 0.04921 0.05057 0.05091 0.05566 Eigenvalues --- 0.05612 0.06369 0.07470 0.07912 0.07921 Eigenvalues --- 0.08126 0.08224 0.08711 0.09285 0.10535 Eigenvalues --- 0.12294 0.14424 0.15998 0.16244 0.18587 Eigenvalues --- 0.19690 0.21862 0.24915 0.24964 0.25386 Eigenvalues --- 0.26707 0.27135 0.27538 0.27801 0.28108 Eigenvalues --- 0.29347 0.29817 0.30996 0.31372 0.31460 Eigenvalues --- 0.31554 0.31573 0.31581 0.31582 0.31582 Eigenvalues --- 0.31705 0.34991 0.36972 0.37230 0.45449 Eigenvalues --- 0.50097 0.83843 0.98469 RFO step: Lambda=-2.48485459D-04 EMin= 3.71756639D-03 Quartic linear search produced a step of -0.38850. Iteration 1 RMS(Cart)= 0.00868932 RMS(Int)= 0.00021076 Iteration 2 RMS(Cart)= 0.00017015 RMS(Int)= 0.00013380 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90656 -0.00212 -0.00290 0.00170 -0.00120 2.90536 R2 2.92241 0.00116 0.00322 -0.00196 0.00124 2.92365 R3 2.11759 0.00063 -0.00027 0.00157 0.00130 2.11889 R4 2.84994 0.00218 0.00391 -0.00155 0.00237 2.85231 R5 2.84020 -0.00088 -0.00513 0.00690 0.00176 2.84196 R6 2.11070 0.00058 0.00068 0.00006 0.00074 2.11144 R7 2.91035 -0.00258 -0.00505 0.00317 -0.00190 2.90845 R8 2.90776 -0.00237 -0.00489 0.00340 -0.00147 2.90629 R9 2.83990 -0.00075 -0.00520 0.00757 0.00240 2.84230 R10 2.11163 0.00032 -0.00021 0.00102 0.00081 2.11244 R11 2.90968 -0.00254 -0.00427 0.00252 -0.00176 2.90792 R12 2.11767 0.00040 -0.00054 0.00166 0.00111 2.11879 R13 2.85116 0.00188 0.00171 0.00148 0.00316 2.85432 R14 2.54703 -0.00509 -0.00462 -0.00071 -0.00533 2.54171 R15 2.06927 -0.00117 0.00001 -0.00188 -0.00186 2.06741 R16 2.06925 -0.00118 0.00007 -0.00197 -0.00191 2.06735 R17 2.11557 -0.00026 -0.00014 -0.00019 -0.00033 2.11524 R18 2.11562 -0.00027 -0.00084 0.00088 0.00004 2.11567 R19 2.88257 0.00040 0.00025 0.00075 0.00096 2.88353 R20 2.11570 -0.00036 -0.00010 -0.00043 -0.00053 2.11518 R21 2.11578 -0.00025 -0.00090 0.00099 0.00009 2.11587 R22 2.30592 -0.00059 -0.00120 0.00202 0.00081 2.30673 R23 2.64366 -0.00031 -0.00207 0.00325 0.00120 2.64486 R24 2.64255 0.00097 0.00555 -0.00540 0.00020 2.64275 R25 2.30360 0.00243 0.00221 -0.00155 0.00067 2.30427 A1 1.91435 -0.00039 0.00180 -0.00361 -0.00185 1.91250 A2 1.91516 -0.00015 -0.00184 0.00148 -0.00032 1.91484 A3 1.97856 -0.00005 -0.00179 0.00037 -0.00148 1.97708 A4 1.94121 0.00025 0.00374 -0.00586 -0.00215 1.93906 A5 1.81756 0.00009 -0.00083 0.00155 0.00081 1.81838 A6 1.89558 0.00028 -0.00089 0.00588 0.00499 1.90057 A7 1.89870 -0.00045 -0.00299 0.00301 0.00002 1.89872 A8 1.92608 -0.00008 0.00242 -0.00352 -0.00110 1.92498 A9 1.85653 0.00053 -0.00224 0.00624 0.00404 1.86057 A10 1.95877 0.00045 0.00295 -0.00416 -0.00120 1.95757 A11 1.87609 -0.00027 -0.00215 0.00177 -0.00035 1.87573 A12 1.94389 -0.00018 0.00149 -0.00256 -0.00109 1.94280 A13 1.89978 -0.00053 -0.00202 0.00117 -0.00084 1.89894 A14 1.92381 -0.00006 0.00104 -0.00003 0.00101 1.92482 A15 1.85960 0.00053 -0.00247 0.00204 -0.00041 1.85919 A16 1.95845 0.00049 0.00274 -0.00299 -0.00025 1.95820 A17 1.87409 -0.00024 -0.00161 0.00431 0.00273 1.87682 A18 1.94454 -0.00020 0.00188 -0.00407 -0.00220 1.94233 A19 1.91204 -0.00027 0.00065 -0.00092 -0.00030 1.91173 A20 1.94069 0.00042 0.00439 -0.00529 -0.00089 1.93980 A21 1.81749 -0.00009 0.00025 -0.00019 0.00011 1.81760 A22 1.91676 -0.00025 -0.00224 -0.00027 -0.00249 1.91427 A23 1.97790 0.00042 -0.00137 0.00529 0.00391 1.98181 A24 1.89745 -0.00021 -0.00140 0.00120 -0.00020 1.89726 A25 1.99317 0.00068 0.00310 -0.00366 -0.00058 1.99259 A26 2.08754 0.00000 -0.00115 0.00267 0.00153 2.08907 A27 2.20248 -0.00069 -0.00197 0.00099 -0.00096 2.20151 A28 1.99282 0.00070 0.00317 -0.00323 -0.00016 1.99265 A29 2.08759 0.00002 -0.00125 0.00274 0.00137 2.08897 A30 2.20272 -0.00072 -0.00193 0.00071 -0.00134 2.20138 A31 1.90164 -0.00006 -0.00017 -0.00011 -0.00029 1.90135 A32 1.91323 -0.00025 -0.00081 -0.00121 -0.00201 1.91122 A33 1.91978 -0.00014 0.00181 -0.00231 -0.00051 1.91927 A34 1.87919 -0.00002 -0.00061 0.00080 0.00019 1.87939 A35 1.92479 -0.00008 -0.00052 0.00186 0.00136 1.92615 A36 1.92464 0.00055 0.00023 0.00101 0.00123 1.92587 A37 1.92047 -0.00015 0.00194 -0.00334 -0.00142 1.91906 A38 1.90307 -0.00013 -0.00091 -0.00085 -0.00174 1.90133 A39 1.91194 -0.00022 -0.00042 0.00008 -0.00033 1.91161 A40 1.92495 -0.00003 -0.00054 0.00089 0.00035 1.92530 A41 1.92385 0.00054 0.00031 0.00251 0.00283 1.92668 A42 1.87898 -0.00002 -0.00047 0.00077 0.00029 1.87927 A43 2.32353 -0.00004 -0.00250 0.00468 0.00154 2.32507 A44 1.93920 -0.00023 0.00146 -0.00300 -0.00188 1.93732 A45 2.01892 0.00033 0.00160 0.00089 0.00185 2.02077 A46 1.94009 -0.00084 -0.00088 -0.00069 -0.00202 1.93806 A47 2.32865 -0.00071 -0.00175 0.00023 -0.00236 2.32629 A48 2.01445 0.00155 0.00244 0.00061 0.00220 2.01665 A49 1.90977 0.00106 0.00009 0.00218 0.00269 1.91247 D1 -0.94761 0.00030 0.00110 -0.01075 -0.00967 -0.95728 D2 -3.10370 0.00009 -0.00217 -0.00527 -0.00745 -3.11116 D3 1.06861 0.00004 -0.00396 -0.00399 -0.00797 1.06064 D4 -3.08499 0.00035 -0.00354 -0.00205 -0.00558 -3.09058 D5 1.04210 0.00014 -0.00680 0.00344 -0.00337 1.03873 D6 -1.06878 0.00008 -0.00859 0.00472 -0.00389 -1.07266 D7 1.07560 0.00013 0.00015 -0.01095 -0.01075 1.06484 D8 -1.08049 -0.00008 -0.00312 -0.00547 -0.00854 -1.08904 D9 3.09182 -0.00013 -0.00491 -0.00419 -0.00906 3.08276 D10 -0.00506 0.00003 0.00354 0.00978 0.01331 0.00825 D11 -2.12699 0.00025 0.00302 0.01420 0.01722 -2.10977 D12 2.11579 0.00034 0.00240 0.01543 0.01782 2.13361 D13 2.11676 -0.00027 0.00493 0.00534 0.01025 2.12702 D14 -0.00517 -0.00005 0.00441 0.00976 0.01417 0.00900 D15 -2.04558 0.00004 0.00379 0.01099 0.01477 -2.03081 D16 -2.12792 0.00023 0.00521 0.01031 0.01554 -2.11238 D17 2.03334 0.00045 0.00469 0.01474 0.01946 2.05280 D18 -0.00707 0.00054 0.00407 0.01597 0.02006 0.01298 D19 -2.09367 -0.00005 -0.00285 -0.01522 -0.01806 -2.11173 D20 1.04472 0.00072 0.01271 0.04875 0.06143 1.10615 D21 -0.01400 -0.00049 -0.00215 -0.01841 -0.02056 -0.03456 D22 3.12439 0.00029 0.01341 0.04556 0.05892 -3.09987 D23 2.05600 -0.00002 0.00132 -0.02161 -0.02026 2.03574 D24 -1.08880 0.00075 0.01688 0.04236 0.05923 -1.02957 D25 1.00168 0.00018 -0.00464 -0.00215 -0.00680 0.99488 D26 -2.14135 0.00003 -0.00736 -0.00314 -0.01053 -2.15188 D27 3.13813 0.00006 -0.00172 -0.00726 -0.00898 3.12915 D28 -0.00491 -0.00009 -0.00444 -0.00825 -0.01270 -0.01761 D29 -1.00186 -0.00007 0.00055 -0.01190 -0.01136 -1.01322 D30 2.13829 -0.00022 -0.00217 -0.01289 -0.01508 2.12321 D31 -1.06980 -0.00017 0.00085 -0.00442 -0.00355 -1.07335 D32 3.10004 0.00004 0.00088 -0.00290 -0.00201 3.09803 D33 1.04786 0.00027 0.00222 -0.00338 -0.00116 1.04670 D34 0.96164 -0.00056 -0.00470 0.00303 -0.00168 0.95996 D35 -1.15171 -0.00035 -0.00467 0.00455 -0.00014 -1.15185 D36 3.07929 -0.00012 -0.00334 0.00406 0.00071 3.08000 D37 3.11398 -0.00029 -0.00153 -0.00258 -0.00411 3.10987 D38 1.00063 -0.00009 -0.00150 -0.00107 -0.00257 0.99806 D39 -1.05155 0.00014 -0.00017 -0.00155 -0.00172 -1.05327 D40 0.95391 -0.00033 -0.00500 -0.00175 -0.00675 0.94715 D41 3.09017 -0.00015 -0.00056 -0.00912 -0.00967 3.08050 D42 -1.06730 -0.00030 -0.00491 -0.00411 -0.00905 -1.07635 D43 3.10883 -0.00011 -0.00224 -0.00472 -0.00697 3.10186 D44 -1.03809 0.00007 0.00219 -0.01209 -0.00989 -1.04798 D45 1.08763 -0.00008 -0.00215 -0.00708 -0.00927 1.07836 D46 -1.06211 -0.00007 -0.00088 -0.00842 -0.00931 -1.07142 D47 1.07415 0.00012 0.00355 -0.01578 -0.01223 1.06193 D48 -3.08332 -0.00004 -0.00079 -0.01077 -0.01161 -3.09492 D49 -0.99441 -0.00046 -0.00090 -0.00978 -0.01069 -1.00510 D50 2.13639 0.00002 0.00847 0.01111 0.01958 2.15596 D51 -3.12852 -0.00033 -0.00262 -0.00859 -0.01122 -3.13974 D52 0.00228 0.00015 0.00675 0.01230 0.01905 0.02132 D53 1.01224 -0.00023 -0.00561 -0.00455 -0.01018 1.00206 D54 -2.14015 0.00025 0.00376 0.01634 0.02009 -2.12006 D55 -3.10139 -0.00006 -0.00097 0.00009 -0.00089 -3.10228 D56 -1.04904 -0.00026 -0.00227 0.00030 -0.00198 -1.05102 D57 1.06998 0.00017 -0.00135 -0.00070 -0.00207 1.06791 D58 1.14855 0.00041 0.00334 -0.00438 -0.00105 1.14751 D59 -3.08228 0.00021 0.00204 -0.00417 -0.00214 -3.08442 D60 -0.96326 0.00064 0.00297 -0.00517 -0.00223 -0.96549 D61 -1.00245 0.00009 -0.00018 -0.00100 -0.00118 -1.00363 D62 1.04990 -0.00012 -0.00147 -0.00079 -0.00227 1.04763 D63 -3.11427 0.00031 -0.00055 -0.00179 -0.00236 -3.11663 D64 3.10399 0.00077 0.01387 0.04374 0.05764 -3.12156 D65 0.02629 -0.00044 -0.00488 -0.00948 -0.01433 0.01196 D66 -1.10272 0.00060 0.01409 0.04528 0.05941 -1.04332 D67 2.10277 -0.00061 -0.00466 -0.00793 -0.01257 2.09020 D68 1.03375 0.00043 0.00932 0.04938 0.05871 1.09246 D69 -2.04394 -0.00078 -0.00943 -0.00383 -0.01327 -2.05721 D70 -0.00676 0.00019 0.00377 0.01189 0.01563 0.00887 D71 -3.13671 -0.00033 -0.00631 -0.01063 -0.01695 3.12952 D72 3.13639 0.00035 0.00671 0.01296 0.01963 -3.12716 D73 0.00643 -0.00017 -0.00338 -0.00957 -0.01295 -0.00651 D74 -0.00041 0.00002 0.00189 0.00390 0.00577 0.00536 D75 2.09978 -0.00026 0.00166 0.00127 0.00292 2.10270 D76 -2.11093 0.00004 0.00094 0.00434 0.00528 -2.10565 D77 -2.09828 0.00023 0.00127 0.00433 0.00559 -2.09269 D78 0.00191 -0.00004 0.00105 0.00170 0.00274 0.00465 D79 2.07439 0.00026 0.00032 0.00477 0.00510 2.07949 D80 2.11177 -0.00003 0.00221 0.00154 0.00373 2.11550 D81 -2.07123 -0.00031 0.00198 -0.00109 0.00088 -2.07034 D82 0.00125 -0.00001 0.00126 0.00198 0.00324 0.00449 D83 -0.03630 0.00013 0.00371 -0.00191 0.00176 -0.03454 D84 -3.12616 -0.00084 -0.01143 -0.04517 -0.05650 3.10052 D85 0.03134 0.00025 -0.00087 0.01319 0.01234 0.04368 D86 -3.10768 -0.00037 -0.01346 -0.03825 -0.05176 3.12375 Item Value Threshold Converged? Maximum Force 0.005089 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.043778 0.001800 NO RMS Displacement 0.008670 0.001200 NO Predicted change in Energy=-2.365918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331012 0.306703 -0.227632 2 6 0 0.205995 0.321469 -0.261533 3 6 0 -0.680080 2.740904 -0.259362 4 6 0 -1.863365 1.759332 -0.219142 5 1 0 -1.683997 -0.257846 0.674545 6 1 0 -2.486563 1.956332 0.691866 7 6 0 0.656673 1.143214 -1.437688 8 6 0 0.189039 2.404316 -1.439869 9 1 0 -1.051673 3.794577 -0.295301 10 1 0 0.602807 -0.722317 -0.299847 11 6 0 0.145988 2.482936 1.013031 12 1 0 0.998843 3.207162 1.045533 13 1 0 -0.490540 2.666479 1.915562 14 6 0 0.667039 1.048757 1.014115 15 1 0 1.785678 1.041809 1.052063 16 1 0 0.292933 0.498460 1.914606 17 1 0 0.401382 3.169714 -2.192133 18 1 0 1.312971 0.697174 -2.190822 19 6 0 -2.751202 1.834103 -1.438808 20 6 0 -1.948992 -0.306517 -1.460632 21 8 0 -3.412472 2.730732 -1.937615 22 8 0 -2.788117 0.605626 -2.108408 23 8 0 -1.913966 -1.424797 -1.945477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537453 0.000000 3 C 2.519932 2.576587 0.000000 4 C 1.547127 2.520218 1.537942 0.000000 5 H 1.121266 2.187217 3.297352 2.213562 0.000000 6 H 2.214057 3.291142 2.187182 1.121214 2.355206 7 C 2.472828 1.503901 2.393319 2.866190 3.450106 8 C 2.860080 2.393119 1.504080 2.473569 3.881510 9 H 3.499696 3.693961 1.117854 2.192457 4.214566 10 H 2.191747 1.117326 3.693419 3.499586 2.528764 11 C 2.908052 2.509991 1.538805 2.465635 3.312900 12 H 3.932155 3.265617 2.176908 3.447876 4.397902 13 H 3.296698 3.274748 2.184436 2.695278 3.393543 14 C 2.466737 1.539086 2.509948 2.903237 2.711068 15 H 3.448443 2.177113 3.269056 3.930180 3.724281 16 H 2.695024 2.185054 3.271307 3.285164 2.453162 17 H 3.880372 3.446432 2.255890 3.318275 4.931005 18 H 3.316207 2.255816 3.446683 3.886491 4.254904 19 C 2.411812 3.524068 2.550083 1.510440 3.159341 20 C 1.509379 2.544833 3.512828 2.411713 2.152109 21 O 3.623870 4.659089 3.206650 2.509283 4.329273 22 O 2.397880 3.529363 3.524515 2.399069 3.116006 23 O 2.507771 3.221700 4.660313 3.622357 2.877356 6 7 8 9 10 6 H 0.000000 7 C 3.882794 0.000000 8 C 3.450193 1.345014 0.000000 9 H 2.532302 3.354581 2.186830 0.000000 10 H 4.207477 2.185816 3.353609 4.810370 0.000000 11 C 2.703846 2.839309 2.454537 2.206020 3.493706 12 H 3.719907 3.247052 2.734514 2.519426 4.172254 13 H 2.446599 3.857554 3.433581 2.544679 4.193732 14 C 3.297384 2.453644 2.843952 3.494004 2.206202 15 H 4.383849 2.735653 3.258129 4.176563 2.517734 16 H 3.368394 3.433058 3.859480 4.189993 2.547571 17 H 4.257930 2.177398 1.093994 2.469776 4.332346 18 H 4.932730 1.094025 2.177496 4.333410 2.468821 19 C 2.150522 3.477202 2.995023 2.835395 4.368283 20 C 3.169025 2.981901 3.452568 4.356851 2.834077 21 O 2.893299 4.396371 3.650367 3.066323 5.543312 22 O 3.123600 3.550414 3.541989 4.058572 4.066042 23 O 4.326139 3.668884 4.397769 5.541524 3.087997 11 12 13 14 15 11 C 0.000000 12 H 1.119339 0.000000 13 H 1.119563 1.807637 0.000000 14 C 1.525898 2.183985 2.183946 0.000000 15 H 2.183335 2.303889 2.926834 1.119304 0.000000 16 H 2.184623 2.930983 2.305241 1.119672 1.807622 17 H 3.287850 3.292543 4.233430 3.853447 4.119351 18 H 3.849087 4.107641 4.898286 3.288231 3.295228 19 C 3.850482 4.703198 4.129799 4.279950 5.235976 20 C 4.276564 5.226522 4.729109 3.847696 4.698870 21 O 4.629293 5.346574 4.836196 5.308876 6.229880 22 O 4.677248 5.572827 5.071323 4.678100 5.576597 23 O 5.316630 6.235835 5.802784 4.641039 5.362533 16 17 18 19 20 16 H 0.000000 17 H 4.900271 0.000000 18 H 4.234915 2.635232 0.000000 19 C 4.721873 3.505729 4.286681 0.000000 20 C 4.131156 4.259523 3.490125 2.286104 0.000000 21 O 5.792467 3.847462 5.150658 1.220668 3.405021 22 O 5.068431 4.093221 4.102937 1.399601 1.398481 23 O 4.844539 5.150845 3.869893 3.402661 1.219365 21 22 23 21 O 0.000000 22 O 2.221501 0.000000 23 O 4.417466 2.216597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106325 0.776040 -0.747317 2 6 0 1.076168 1.289678 0.090327 3 6 0 1.073344 -1.286907 0.090945 4 6 0 -0.104276 -0.771075 -0.753088 5 1 0 -0.036832 1.183680 -1.789544 6 1 0 -0.024345 -1.171480 -1.797314 7 6 0 1.002488 0.674439 1.460644 8 6 0 0.994664 -0.670552 1.460680 9 1 0 1.062623 -2.404052 0.129295 10 1 0 1.067810 2.406315 0.128678 11 6 0 2.355273 -0.763230 -0.580130 12 1 0 3.243187 -1.150857 -0.019529 13 1 0 2.416262 -1.155556 -1.626926 14 6 0 2.355007 0.762662 -0.584662 15 1 0 3.245633 1.153006 -0.030353 16 1 0 2.411146 1.149670 -1.633823 17 1 0 0.956423 -1.315356 2.343624 18 1 0 0.966005 1.319859 2.343249 19 6 0 -1.456786 -1.143964 -0.193537 20 6 0 -1.451208 1.141990 -0.168009 21 8 0 -1.996565 -2.212245 0.046143 22 8 0 -2.208443 -0.001650 0.104815 23 8 0 -2.012242 2.205181 0.036234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068872 0.8787203 0.6581266 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 472.9227076304 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) = -0.159991136052 A.U. after 12 cycles Convg = 0.8789D-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 0.003722546 0.000564373 -0.000294013 2 6 0.000018662 0.000832842 0.000841434 3 6 -0.000655513 -0.000601547 -0.000087439 4 6 0.000329804 0.001082303 0.000686486 5 1 0.000245452 -0.000491004 -0.000197658 6 1 0.000164258 0.000444540 0.000185891 7 6 -0.001552313 0.000906459 0.000926338 8 6 0.000719714 -0.001089230 0.002036515 9 1 -0.000032478 0.000113462 -0.000017375 10 1 0.000166589 -0.000426504 0.000087838 11 6 -0.000816579 -0.000022996 -0.001286257 12 1 -0.000137820 -0.000108269 -0.000075910 13 1 0.000066247 0.000143318 -0.000282304 14 6 -0.000486772 -0.000595929 -0.001401956 15 1 -0.000135036 -0.000061146 -0.000053304 16 1 0.000112628 0.000008735 -0.000394838 17 1 -0.000372154 -0.000406758 0.000051844 18 1 -0.000338888 0.000181317 0.000207239 19 6 0.001774442 0.001336379 -0.003861886 20 6 -0.005148329 -0.000897947 0.001942026 21 8 0.000044314 -0.002002010 0.001703027 22 8 0.000392096 0.001946352 0.000464299 23 8 0.001919129 -0.000856741 -0.001179997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148329 RMS 0.001218860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002190478 RMS 0.000535193 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 5 4 6 7 8 DE= -1.64D-06 DEPred=-2.37D-04 R= 6.94D-03 Trust test= 6.94D-03 RLast= 1.90D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00370 0.00433 0.00443 0.00459 0.00659 Eigenvalues --- 0.01063 0.01689 0.02069 0.02470 0.03119 Eigenvalues --- 0.03465 0.03797 0.04516 0.04566 0.04626 Eigenvalues --- 0.04818 0.04879 0.05015 0.05098 0.05577 Eigenvalues --- 0.05674 0.06339 0.07589 0.07807 0.07908 Eigenvalues --- 0.08141 0.08333 0.08755 0.09224 0.10532 Eigenvalues --- 0.12283 0.14269 0.15991 0.16250 0.18634 Eigenvalues --- 0.19284 0.21836 0.24702 0.24995 0.25364 Eigenvalues --- 0.26708 0.27112 0.27551 0.27788 0.28443 Eigenvalues --- 0.29137 0.29780 0.31224 0.31423 0.31461 Eigenvalues --- 0.31545 0.31571 0.31581 0.31582 0.31588 Eigenvalues --- 0.31951 0.34374 0.36511 0.37230 0.47097 Eigenvalues --- 0.51202 0.85735 0.98709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.00907177D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50175 0.49825 Iteration 1 RMS(Cart)= 0.00525371 RMS(Int)= 0.00006637 Iteration 2 RMS(Cart)= 0.00006044 RMS(Int)= 0.00003414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90536 -0.00151 0.00060 -0.00293 -0.00233 2.90303 R2 2.92365 0.00080 -0.00062 0.00258 0.00196 2.92561 R3 2.11889 0.00001 -0.00065 0.00070 0.00005 2.11893 R4 2.85231 0.00104 -0.00118 0.00475 0.00358 2.85590 R5 2.84196 -0.00143 -0.00088 -0.00150 -0.00237 2.83959 R6 2.11144 0.00045 -0.00037 0.00145 0.00108 2.11252 R7 2.90845 -0.00194 0.00095 -0.00472 -0.00376 2.90469 R8 2.90629 -0.00214 0.00073 -0.00397 -0.00323 2.90305 R9 2.84230 -0.00173 -0.00119 -0.00151 -0.00271 2.83959 R10 2.11244 0.00012 -0.00041 0.00072 0.00032 2.11276 R11 2.90792 -0.00168 0.00088 -0.00422 -0.00334 2.90458 R12 2.11879 0.00014 -0.00056 0.00057 0.00001 2.11880 R13 2.85432 0.00022 -0.00157 0.00392 0.00233 2.85665 R14 2.54171 -0.00147 0.00265 -0.00591 -0.00326 2.53845 R15 2.06741 -0.00042 0.00093 -0.00139 -0.00046 2.06694 R16 2.06735 -0.00039 0.00095 -0.00135 -0.00040 2.06695 R17 2.11524 -0.00018 0.00016 -0.00026 -0.00010 2.11515 R18 2.11567 -0.00024 -0.00002 -0.00054 -0.00056 2.11511 R19 2.88353 0.00032 -0.00048 0.00134 0.00087 2.88440 R20 2.11518 -0.00014 0.00026 -0.00030 -0.00004 2.11514 R21 2.11587 -0.00036 -0.00005 -0.00062 -0.00067 2.11520 R22 2.30673 -0.00219 -0.00040 -0.00073 -0.00113 2.30559 R23 2.64486 -0.00127 -0.00060 -0.00237 -0.00299 2.64188 R24 2.64275 0.00033 -0.00010 0.00121 0.00112 2.64386 R25 2.30427 0.00131 -0.00033 0.00114 0.00081 2.30508 A1 1.91250 -0.00023 0.00092 -0.00062 0.00032 1.91282 A2 1.91484 -0.00017 0.00016 -0.00247 -0.00231 1.91253 A3 1.97708 0.00067 0.00074 0.00073 0.00147 1.97855 A4 1.93906 0.00045 0.00107 0.00332 0.00437 1.94344 A5 1.81838 -0.00037 -0.00041 -0.00045 -0.00086 1.81752 A6 1.90057 -0.00033 -0.00249 -0.00024 -0.00272 1.89785 A7 1.89872 -0.00031 -0.00001 -0.00197 -0.00197 1.89675 A8 1.92498 0.00002 0.00055 0.00042 0.00097 1.92595 A9 1.86057 0.00017 -0.00201 0.00083 -0.00120 1.85937 A10 1.95757 0.00030 0.00060 0.00159 0.00219 1.95976 A11 1.87573 -0.00030 0.00017 -0.00084 -0.00067 1.87506 A12 1.94280 0.00010 0.00054 -0.00013 0.00042 1.94321 A13 1.89894 -0.00011 0.00042 -0.00243 -0.00202 1.89692 A14 1.92482 0.00004 -0.00050 0.00123 0.00072 1.92554 A15 1.85919 0.00004 0.00021 0.00043 0.00063 1.85982 A16 1.95820 0.00024 0.00013 0.00142 0.00155 1.95975 A17 1.87682 -0.00039 -0.00136 -0.00091 -0.00227 1.87455 A18 1.94233 0.00017 0.00110 0.00011 0.00121 1.94355 A19 1.91173 0.00016 0.00015 0.00100 0.00115 1.91288 A20 1.93980 0.00016 0.00044 0.00303 0.00349 1.94328 A21 1.81760 -0.00009 -0.00006 -0.00043 -0.00052 1.81708 A22 1.91427 -0.00026 0.00124 -0.00309 -0.00186 1.91241 A23 1.98181 -0.00032 -0.00195 -0.00136 -0.00328 1.97853 A24 1.89726 0.00036 0.00010 0.00116 0.00125 1.89851 A25 1.99259 0.00043 0.00029 0.00157 0.00185 1.99444 A26 2.08907 -0.00017 -0.00076 0.00111 0.00035 2.08942 A27 2.20151 -0.00027 0.00048 -0.00271 -0.00222 2.19929 A28 1.99265 0.00040 0.00008 0.00169 0.00181 1.99446 A29 2.08897 -0.00016 -0.00068 0.00101 0.00039 2.08936 A30 2.20138 -0.00023 0.00067 -0.00279 -0.00205 2.19933 A31 1.90135 -0.00007 0.00015 -0.00068 -0.00054 1.90081 A32 1.91122 -0.00014 0.00100 -0.00106 -0.00006 1.91116 A33 1.91927 0.00011 0.00025 0.00061 0.00086 1.92013 A34 1.87939 0.00001 -0.00010 -0.00053 -0.00063 1.87876 A35 1.92615 -0.00010 -0.00068 -0.00054 -0.00121 1.92494 A36 1.92587 0.00019 -0.00061 0.00213 0.00152 1.92739 A37 1.91906 0.00001 0.00071 0.00050 0.00121 1.92026 A38 1.90133 -0.00001 0.00087 -0.00096 -0.00010 1.90123 A39 1.91161 -0.00015 0.00017 -0.00103 -0.00086 1.91075 A40 1.92530 -0.00005 -0.00018 -0.00011 -0.00029 1.92501 A41 1.92668 0.00020 -0.00141 0.00195 0.00054 1.92722 A42 1.87927 0.00000 -0.00015 -0.00041 -0.00056 1.87872 A43 2.32507 -0.00017 -0.00077 -0.00274 -0.00330 2.32177 A44 1.93732 0.00034 0.00094 0.00017 0.00119 1.93852 A45 2.02077 -0.00016 -0.00092 0.00257 0.00184 2.02261 A46 1.93806 -0.00025 0.00101 -0.00108 -0.00004 1.93802 A47 2.32629 -0.00046 0.00118 -0.00301 -0.00176 2.32452 A48 2.01665 0.00080 -0.00110 0.00478 0.00376 2.02041 A49 1.91247 0.00039 -0.00134 0.00207 0.00064 1.91310 D1 -0.95728 0.00033 0.00482 0.00122 0.00603 -0.95125 D2 -3.11116 0.00015 0.00371 0.00028 0.00398 -3.10717 D3 1.06064 -0.00009 0.00397 -0.00030 0.00366 1.06429 D4 -3.09058 0.00004 0.00278 -0.00091 0.00188 -3.08870 D5 1.03873 -0.00014 0.00168 -0.00185 -0.00017 1.03856 D6 -1.07266 -0.00038 0.00194 -0.00243 -0.00049 -1.07316 D7 1.06484 0.00013 0.00536 0.00070 0.00606 1.07090 D8 -1.08904 -0.00005 0.00426 -0.00024 0.00401 -1.08503 D9 3.08276 -0.00029 0.00451 -0.00082 0.00368 3.08644 D10 0.00825 0.00007 -0.00663 -0.00102 -0.00765 0.00060 D11 -2.10977 0.00018 -0.00858 0.00021 -0.00837 -2.11814 D12 2.13361 -0.00027 -0.00888 -0.00235 -0.01122 2.12238 D13 2.12702 -0.00001 -0.00511 -0.00237 -0.00748 2.11954 D14 0.00900 0.00010 -0.00706 -0.00113 -0.00819 0.00081 D15 -2.03081 -0.00035 -0.00736 -0.00370 -0.01105 -2.04186 D16 -2.11238 -0.00039 -0.00774 -0.00131 -0.00906 -2.12144 D17 2.05280 -0.00029 -0.00970 -0.00008 -0.00978 2.04302 D18 0.01298 -0.00073 -0.00999 -0.00264 -0.01263 0.00035 D19 -2.11173 0.00089 0.00900 0.00615 0.01513 -2.09660 D20 1.10615 -0.00078 -0.03061 -0.00602 -0.03658 1.06957 D21 -0.03456 0.00073 0.01024 0.00550 0.01574 -0.01882 D22 -3.09987 -0.00094 -0.02936 -0.00666 -0.03596 -3.13583 D23 2.03574 0.00090 0.01009 0.00899 0.01906 2.05480 D24 -1.02957 -0.00078 -0.02951 -0.00317 -0.03264 -1.06221 D25 0.99488 0.00008 0.00339 0.00103 0.00441 0.99929 D26 -2.15188 0.00002 0.00524 -0.00433 0.00090 -2.15098 D27 3.12915 0.00008 0.00447 0.00123 0.00571 3.13486 D28 -0.01761 0.00002 0.00633 -0.00413 0.00219 -0.01541 D29 -1.01322 0.00019 0.00566 0.00150 0.00716 -1.00606 D30 2.12321 0.00014 0.00751 -0.00386 0.00365 2.12686 D31 -1.07335 0.00008 0.00177 0.00121 0.00298 -1.07037 D32 3.09803 0.00014 0.00100 0.00165 0.00264 3.10068 D33 1.04670 0.00023 0.00058 0.00329 0.00386 1.05056 D34 0.95996 -0.00035 0.00084 -0.00107 -0.00023 0.95973 D35 -1.15185 -0.00029 0.00007 -0.00063 -0.00056 -1.15241 D36 3.08000 -0.00019 -0.00035 0.00101 0.00066 3.08066 D37 3.10987 -0.00011 0.00205 0.00026 0.00231 3.11218 D38 0.99806 -0.00005 0.00128 0.00070 0.00198 1.00004 D39 -1.05327 0.00004 0.00086 0.00234 0.00319 -1.05007 D40 0.94715 -0.00037 0.00336 -0.00013 0.00323 0.95038 D41 3.08050 -0.00024 0.00482 0.00229 0.00710 3.08760 D42 -1.07635 -0.00017 0.00451 0.00058 0.00511 -1.07125 D43 3.10186 -0.00013 0.00347 0.00083 0.00429 3.10615 D44 -1.04798 0.00001 0.00493 0.00324 0.00816 -1.03981 D45 1.07836 0.00007 0.00462 0.00153 0.00617 1.08452 D46 -1.07142 0.00012 0.00464 0.00191 0.00655 -1.06487 D47 1.06193 0.00026 0.00609 0.00433 0.01042 1.07235 D48 -3.09492 0.00032 0.00578 0.00262 0.00842 -3.08650 D49 -1.00510 0.00024 0.00533 0.00045 0.00578 -0.99932 D50 2.15596 -0.00004 -0.00975 0.00530 -0.00447 2.15149 D51 -3.13974 0.00011 0.00559 -0.00035 0.00525 -3.13449 D52 0.02132 -0.00017 -0.00949 0.00450 -0.00500 0.01632 D53 1.00206 0.00002 0.00507 -0.00076 0.00431 1.00637 D54 -2.12006 -0.00026 -0.01001 0.00409 -0.00594 -2.12600 D55 -3.10228 -0.00012 0.00044 -0.00126 -0.00082 -3.10309 D56 -1.05102 -0.00023 0.00099 -0.00290 -0.00191 -1.05293 D57 1.06791 -0.00002 0.00103 -0.00054 0.00049 1.06840 D58 1.14751 0.00018 0.00052 0.00179 0.00232 1.14983 D59 -3.08442 0.00008 0.00107 0.00015 0.00122 -3.08320 D60 -0.96549 0.00029 0.00111 0.00251 0.00362 -0.96187 D61 -1.00363 0.00004 0.00059 0.00056 0.00115 -1.00248 D62 1.04763 -0.00006 0.00113 -0.00108 0.00005 1.04768 D63 -3.11663 0.00015 0.00118 0.00128 0.00245 -3.11418 D64 -3.12156 -0.00051 -0.02872 -0.00059 -0.02928 3.13234 D65 0.01196 0.00056 0.00714 -0.00087 0.00627 0.01822 D66 -1.04332 -0.00054 -0.02960 -0.00038 -0.02995 -1.07327 D67 2.09020 0.00053 0.00626 -0.00065 0.00560 2.09580 D68 1.09246 -0.00081 -0.02925 -0.00441 -0.03364 1.05882 D69 -2.05721 0.00025 0.00661 -0.00469 0.00191 -2.05530 D70 0.00887 -0.00022 -0.00779 -0.00089 -0.00869 0.00019 D71 3.12952 0.00008 0.00844 -0.00606 0.00236 3.13188 D72 -3.12716 -0.00016 -0.00978 0.00486 -0.00492 -3.13209 D73 -0.00651 0.00014 0.00645 -0.00030 0.00612 -0.00039 D74 0.00536 -0.00005 -0.00287 -0.00104 -0.00391 0.00145 D75 2.10270 -0.00009 -0.00146 -0.00199 -0.00344 2.09926 D76 -2.10565 0.00001 -0.00263 -0.00134 -0.00397 -2.10963 D77 -2.09269 0.00004 -0.00278 -0.00024 -0.00302 -2.09571 D78 0.00465 -0.00001 -0.00137 -0.00119 -0.00255 0.00210 D79 2.07949 0.00010 -0.00254 -0.00054 -0.00308 2.07640 D80 2.11550 -0.00003 -0.00186 -0.00058 -0.00244 2.11306 D81 -2.07034 -0.00008 -0.00044 -0.00153 -0.00197 -2.07231 D82 0.00449 0.00003 -0.00161 -0.00089 -0.00250 0.00199 D83 -0.03454 -0.00013 -0.00088 0.00435 0.00349 -0.03104 D84 3.10052 0.00073 0.02815 0.00410 0.03235 3.13287 D85 0.04368 -0.00039 -0.00615 -0.00623 -0.01239 0.03129 D86 3.12375 0.00091 0.02579 0.00326 0.02923 -3.13021 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.029146 0.001800 NO RMS Displacement 0.005262 0.001200 NO Predicted change in Energy=-1.796422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331591 0.307926 -0.223155 2 6 0 0.204112 0.320143 -0.261026 3 6 0 -0.680260 2.742489 -0.256965 4 6 0 -1.862505 1.762210 -0.220199 5 1 0 -1.680705 -0.255953 0.680977 6 1 0 -2.490860 1.965365 0.685910 7 6 0 0.649896 1.142467 -1.437040 8 6 0 0.189107 2.404249 -1.434987 9 1 0 -1.050858 3.796709 -0.292342 10 1 0 0.600330 -0.724469 -0.299597 11 6 0 0.144856 2.481544 1.013301 12 1 0 0.997948 3.205367 1.046746 13 1 0 -0.490992 2.664607 1.916043 14 6 0 0.667290 1.047378 1.011474 15 1 0 1.786020 1.041673 1.046194 16 1 0 0.297113 0.495724 1.912316 17 1 0 0.400210 3.167211 -2.189759 18 1 0 1.301925 0.697210 -2.193979 19 6 0 -2.741043 1.836318 -1.448138 20 6 0 -1.956481 -0.310625 -1.452326 21 8 0 -3.416430 2.727607 -1.936014 22 8 0 -2.781172 0.606807 -2.112332 23 8 0 -1.898542 -1.423637 -1.948053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536218 0.000000 3 C 2.520410 2.578738 0.000000 4 C 1.548166 2.520344 1.536230 0.000000 5 H 1.121291 2.184443 3.297162 2.217690 0.000000 6 H 2.217523 3.296411 2.184310 1.121221 2.364452 7 C 2.469061 1.502647 2.392062 2.859535 3.445761 8 C 2.859306 2.392051 1.502645 2.469218 3.879455 9 H 3.500743 3.696274 1.118022 2.191612 4.215225 10 H 2.191803 1.117895 3.696150 3.500776 2.526688 11 C 2.904020 2.509796 1.537037 2.463425 3.307114 12 H 3.928684 3.265726 2.174925 3.445293 4.392005 13 H 3.291917 3.274036 2.182625 2.694234 3.386809 14 C 2.463051 1.537096 2.509627 2.903079 2.705731 15 H 3.445160 2.175285 3.267037 3.928697 3.719596 16 H 2.692244 2.182406 3.272459 3.288701 2.448056 17 H 3.878425 3.444454 2.254661 3.312564 4.928426 18 H 3.312264 2.254701 3.444452 3.878615 4.250879 19 C 2.413115 3.518801 2.546933 1.511673 3.167814 20 C 1.511276 2.546611 3.518399 2.413216 2.151748 21 O 3.624265 4.659377 3.210304 2.508126 4.331629 22 O 2.399919 3.524405 3.523827 2.399807 3.123773 23 O 2.508988 3.210604 4.658389 3.624417 2.884915 6 7 8 9 10 6 H 0.000000 7 C 3.879230 0.000000 8 C 3.445729 1.343288 0.000000 9 H 2.526738 3.353787 2.186800 0.000000 10 H 4.214486 2.186706 3.353668 4.813265 0.000000 11 C 2.705666 2.837668 2.449907 2.205469 3.494234 12 H 3.720160 3.247443 2.730387 2.518024 4.173050 13 H 2.449824 3.855087 3.429245 2.544027 4.193552 14 C 3.304937 2.450421 2.838121 3.494393 2.205183 15 H 4.390298 2.732652 3.250077 4.174898 2.517195 16 H 3.381821 3.429420 3.854682 4.192141 2.544282 17 H 4.251140 2.174516 1.093781 2.470233 4.331044 18 H 4.928205 1.093780 2.174492 4.331132 2.470241 19 C 2.152535 3.461216 2.984711 2.834735 4.363663 20 C 3.168240 2.984110 3.460403 4.363015 2.835020 21 O 2.883085 4.392795 3.654516 3.072551 5.543379 22 O 3.124120 3.537680 3.537253 4.059781 4.061141 23 O 4.332890 3.652473 4.390242 5.541837 3.074184 11 12 13 14 15 11 C 0.000000 12 H 1.119287 0.000000 13 H 1.119267 1.806943 0.000000 14 C 1.526359 2.183459 2.185244 0.000000 15 H 2.183513 2.302744 2.928367 1.119283 0.000000 16 H 2.185153 2.929599 2.307634 1.119317 1.806951 17 H 3.285565 3.291461 4.231367 3.848756 4.112150 18 H 3.848286 4.109204 4.896681 3.286383 3.294196 19 C 3.847520 4.698808 4.131163 4.276547 5.229479 20 C 4.276814 5.228404 4.727110 3.846903 4.698684 21 O 4.630525 5.349004 4.837406 5.309202 6.229079 22 O 4.673956 5.569025 5.070234 4.673774 5.569977 23 O 5.309947 6.227853 5.798808 4.631222 5.349698 16 17 18 19 20 16 H 0.000000 17 H 4.896376 0.000000 18 H 4.232246 2.629452 0.000000 19 C 4.724430 3.491238 4.266080 0.000000 20 C 4.129128 4.265342 3.490414 2.285808 0.000000 21 O 5.794942 3.850243 5.143144 1.220068 3.405327 22 O 5.068133 4.084465 4.084914 1.398021 1.399073 23 O 4.838109 5.139900 3.847267 3.403972 1.219794 21 22 23 21 O 0.000000 22 O 2.220908 0.000000 23 O 4.420062 2.220073 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103109 0.773685 -0.752316 2 6 0 1.074143 1.289474 0.089115 3 6 0 1.073536 -1.289263 0.091616 4 6 0 -0.103161 -0.774481 -0.751228 5 1 0 -0.027329 1.181186 -1.794186 6 1 0 -0.026568 -1.183264 -1.792460 7 6 0 0.994252 0.673099 1.457196 8 6 0 0.993803 -0.670189 1.458485 9 1 0 1.063560 -2.406548 0.130975 10 1 0 1.065310 2.406714 0.126328 11 6 0 2.354068 -0.764123 -0.576926 12 1 0 3.241445 -1.151200 -0.015199 13 1 0 2.417258 -1.156598 -1.623219 14 6 0 2.353846 0.762234 -0.579499 15 1 0 3.242258 1.151536 -0.020964 16 1 0 2.414849 1.151031 -1.627347 17 1 0 0.950699 -1.312426 2.342810 18 1 0 0.951233 1.317025 2.340295 19 6 0 -1.454388 -1.142583 -0.182156 20 6 0 -1.453606 1.143224 -0.183499 21 8 0 -2.001366 -2.210328 0.039886 22 8 0 -2.205890 0.000105 0.107623 23 8 0 -2.001371 2.209734 0.041020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069487 0.8807464 0.6587787 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 473.0692398753 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) = -0.160166872814 A.U. after 12 cycles Convg = 0.6082D-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 0.000217109 -0.000310501 -0.000200219 2 6 -0.000289841 -0.000041700 0.000149358 3 6 -0.000339539 -0.000104675 0.000109424 4 6 0.000076986 0.000248723 -0.000386855 5 1 0.000013886 0.000035002 0.000032196 6 1 -0.000017926 0.000002267 0.000002033 7 6 0.000460082 -0.000777735 0.000135232 8 6 -0.000133292 0.000903812 0.000120999 9 1 0.000022691 0.000074197 -0.000023601 10 1 0.000068111 -0.000122107 -0.000044099 11 6 -0.000003921 -0.000002550 -0.000141990 12 1 0.000003956 -0.000020592 0.000019617 13 1 0.000003312 -0.000014513 -0.000029068 14 6 -0.000003386 -0.000002264 -0.000127189 15 1 -0.000026717 0.000017480 -0.000011772 16 1 0.000018980 0.000019960 -0.000027812 17 1 -0.000160347 -0.000030461 0.000006086 18 1 -0.000128476 -0.000080868 0.000019277 19 6 -0.000128427 0.000175016 0.000146029 20 6 -0.000305592 0.000586250 -0.000465012 21 8 0.000332469 -0.000600795 0.000096331 22 8 0.000368339 -0.000144039 0.000426520 23 8 -0.000048456 0.000190093 0.000194514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903812 RMS 0.000242886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000805473 RMS 0.000128263 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 5 4 6 7 8 9 DE= -1.76D-04 DEPred=-1.80D-04 R= 9.78D-01 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 3.5676D-01 3.2603D-01 Trust test= 9.78D-01 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00371 0.00442 0.00450 0.00459 0.00659 Eigenvalues --- 0.01063 0.01732 0.02063 0.02627 0.03164 Eigenvalues --- 0.03481 0.03798 0.04514 0.04588 0.04609 Eigenvalues --- 0.04848 0.04907 0.05057 0.05097 0.05571 Eigenvalues --- 0.05683 0.06383 0.07647 0.07904 0.07920 Eigenvalues --- 0.08207 0.08257 0.08726 0.09289 0.10556 Eigenvalues --- 0.12283 0.14427 0.15996 0.16269 0.18635 Eigenvalues --- 0.19476 0.21999 0.24429 0.25003 0.25348 Eigenvalues --- 0.26579 0.27126 0.27552 0.27774 0.28068 Eigenvalues --- 0.29344 0.29782 0.31001 0.31353 0.31464 Eigenvalues --- 0.31555 0.31574 0.31581 0.31582 0.31588 Eigenvalues --- 0.31660 0.36055 0.36827 0.37230 0.47294 Eigenvalues --- 0.53352 0.84875 0.98240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.00169227D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91718 0.03447 0.04835 Iteration 1 RMS(Cart)= 0.00221171 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90303 -0.00023 0.00025 -0.00141 -0.00116 2.90187 R2 2.92561 0.00010 -0.00022 0.00087 0.00065 2.92626 R3 2.11893 0.00000 -0.00007 0.00017 0.00011 2.11904 R4 2.85590 -0.00021 -0.00041 0.00039 -0.00002 2.85587 R5 2.83959 -0.00016 0.00011 -0.00059 -0.00047 2.83912 R6 2.11252 0.00014 -0.00012 0.00069 0.00056 2.11308 R7 2.90469 -0.00009 0.00040 -0.00131 -0.00091 2.90378 R8 2.90305 -0.00025 0.00034 -0.00179 -0.00145 2.90160 R9 2.83959 -0.00014 0.00011 -0.00052 -0.00041 2.83918 R10 2.11276 0.00006 -0.00007 0.00033 0.00027 2.11302 R11 2.90458 -0.00007 0.00036 -0.00118 -0.00082 2.90376 R12 2.11880 0.00001 -0.00006 0.00018 0.00013 2.11893 R13 2.85665 -0.00037 -0.00035 -0.00044 -0.00078 2.85586 R14 2.53845 0.00081 0.00053 0.00164 0.00217 2.54062 R15 2.06694 -0.00006 0.00013 -0.00045 -0.00032 2.06663 R16 2.06695 -0.00006 0.00013 -0.00044 -0.00031 2.06663 R17 2.11515 -0.00001 0.00002 -0.00010 -0.00008 2.11507 R18 2.11511 -0.00003 0.00004 -0.00018 -0.00014 2.11497 R19 2.88440 0.00011 -0.00012 0.00041 0.00029 2.88469 R20 2.11514 -0.00003 0.00003 -0.00016 -0.00014 2.11500 R21 2.11520 -0.00004 0.00005 -0.00024 -0.00018 2.11502 R22 2.30559 -0.00066 0.00005 -0.00092 -0.00086 2.30473 R23 2.64188 -0.00032 0.00019 -0.00132 -0.00113 2.64074 R24 2.64386 -0.00070 -0.00010 -0.00240 -0.00251 2.64136 R25 2.30508 -0.00025 -0.00010 -0.00004 -0.00014 2.30494 A1 1.91282 0.00008 0.00006 0.00027 0.00033 1.91315 A2 1.91253 -0.00006 0.00021 -0.00056 -0.00035 1.91218 A3 1.97855 0.00006 -0.00005 0.00027 0.00022 1.97877 A4 1.94344 -0.00003 -0.00026 0.00017 -0.00009 1.94335 A5 1.81752 -0.00013 0.00003 -0.00060 -0.00057 1.81695 A6 1.89785 0.00007 -0.00002 0.00048 0.00046 1.89831 A7 1.89675 0.00001 0.00016 -0.00080 -0.00063 1.89612 A8 1.92595 0.00005 -0.00003 0.00033 0.00030 1.92625 A9 1.85937 -0.00006 -0.00010 0.00061 0.00051 1.85988 A10 1.95976 -0.00005 -0.00012 0.00019 0.00007 1.95982 A11 1.87506 -0.00003 0.00007 -0.00098 -0.00091 1.87416 A12 1.94321 0.00008 0.00002 0.00060 0.00062 1.94383 A13 1.89692 0.00002 0.00021 -0.00075 -0.00054 1.89637 A14 1.92554 0.00005 -0.00011 0.00071 0.00060 1.92615 A15 1.85982 -0.00006 -0.00003 0.00012 0.00009 1.85991 A16 1.95975 -0.00005 -0.00012 0.00024 0.00012 1.95987 A17 1.87455 -0.00003 0.00006 -0.00082 -0.00076 1.87379 A18 1.94355 0.00007 0.00001 0.00043 0.00044 1.94398 A19 1.91288 0.00008 -0.00008 0.00072 0.00064 1.91352 A20 1.94328 -0.00001 -0.00025 0.00041 0.00016 1.94345 A21 1.81708 -0.00011 0.00004 -0.00045 -0.00042 1.81666 A22 1.91241 -0.00005 0.00027 -0.00076 -0.00049 1.91192 A23 1.97853 0.00007 0.00008 0.00008 0.00016 1.97870 A24 1.89851 0.00003 -0.00009 0.00005 -0.00004 1.89847 A25 1.99444 -0.00005 -0.00013 0.00025 0.00012 1.99456 A26 2.08942 -0.00006 -0.00010 -0.00025 -0.00038 2.08904 A27 2.19929 0.00011 0.00023 0.00009 0.00029 2.19958 A28 1.99446 -0.00007 -0.00014 0.00026 0.00011 1.99457 A29 2.08936 -0.00004 -0.00010 -0.00020 -0.00033 2.08903 A30 2.19933 0.00011 0.00023 0.00005 0.00026 2.19959 A31 1.90081 0.00000 0.00006 -0.00004 0.00002 1.90083 A32 1.91116 -0.00002 0.00010 -0.00047 -0.00037 1.91079 A33 1.92013 0.00006 -0.00005 0.00057 0.00053 1.92065 A34 1.87876 0.00001 0.00004 -0.00011 -0.00007 1.87869 A35 1.92494 0.00000 0.00003 -0.00025 -0.00021 1.92473 A36 1.92739 -0.00005 -0.00019 0.00028 0.00009 1.92748 A37 1.92026 0.00006 -0.00003 0.00051 0.00047 1.92074 A38 1.90123 -0.00001 0.00009 -0.00032 -0.00023 1.90100 A39 1.91075 -0.00002 0.00009 -0.00030 -0.00021 1.91053 A40 1.92501 0.00001 0.00001 -0.00020 -0.00019 1.92482 A41 1.92722 -0.00005 -0.00018 0.00036 0.00018 1.92740 A42 1.87872 0.00001 0.00003 -0.00007 -0.00004 1.87867 A43 2.32177 0.00021 0.00020 0.00046 0.00068 2.32244 A44 1.93852 0.00005 -0.00001 0.00022 0.00022 1.93874 A45 2.02261 -0.00026 -0.00024 -0.00062 -0.00085 2.02177 A46 1.93802 0.00009 0.00010 0.00023 0.00034 1.93837 A47 2.32452 -0.00011 0.00026 -0.00109 -0.00081 2.32371 A48 2.02041 0.00002 -0.00042 0.00078 0.00038 2.02079 A49 1.91310 0.00009 -0.00018 0.00066 0.00046 1.91356 D1 -0.95125 -0.00001 -0.00003 -0.00006 -0.00009 -0.95134 D2 -3.10717 0.00001 0.00003 0.00002 0.00005 -3.10713 D3 1.06429 -0.00008 0.00008 -0.00127 -0.00119 1.06310 D4 -3.08870 0.00000 0.00011 -0.00008 0.00003 -3.08866 D5 1.03856 0.00003 0.00018 0.00000 0.00017 1.03874 D6 -1.07316 -0.00006 0.00023 -0.00129 -0.00107 -1.07422 D7 1.07090 -0.00008 0.00002 -0.00046 -0.00045 1.07045 D8 -1.08503 -0.00006 0.00008 -0.00039 -0.00031 -1.08534 D9 3.08644 -0.00014 0.00013 -0.00168 -0.00155 3.08489 D10 0.00060 0.00000 -0.00001 0.00018 0.00017 0.00077 D11 -2.11814 0.00002 -0.00014 0.00038 0.00025 -2.11789 D12 2.12238 0.00006 0.00007 0.00039 0.00045 2.12284 D13 2.11954 -0.00003 0.00012 -0.00023 -0.00011 2.11943 D14 0.00081 -0.00001 -0.00001 -0.00003 -0.00003 0.00077 D15 -2.04186 0.00003 0.00020 -0.00003 0.00017 -2.04168 D16 -2.12144 -0.00004 0.00000 0.00007 0.00007 -2.12137 D17 2.04302 -0.00002 -0.00013 0.00027 0.00014 2.04316 D18 0.00035 0.00002 0.00008 0.00028 0.00035 0.00070 D19 -2.09660 -0.00005 -0.00038 0.00072 0.00034 -2.09626 D20 1.06957 0.00002 0.00006 0.00436 0.00442 1.07399 D21 -0.01882 0.00000 -0.00031 0.00081 0.00050 -0.01832 D22 -3.13583 0.00007 0.00013 0.00445 0.00457 -3.13125 D23 2.05480 -0.00007 -0.00060 0.00091 0.00031 2.05511 D24 -1.06221 0.00000 -0.00016 0.00455 0.00439 -1.05782 D25 0.99929 -0.00007 -0.00004 -0.00006 -0.00010 0.99920 D26 -2.15098 0.00000 0.00043 0.01015 0.01058 -2.14039 D27 3.13486 -0.00004 -0.00004 -0.00007 -0.00011 3.13475 D28 -0.01541 0.00004 0.00043 0.01014 0.01057 -0.00484 D29 -1.00606 0.00001 -0.00004 0.00013 0.00009 -1.00597 D30 2.12686 0.00008 0.00043 0.01034 0.01077 2.13763 D31 -1.07037 0.00009 -0.00007 0.00149 0.00142 -1.06895 D32 3.10068 0.00005 -0.00012 0.00163 0.00151 3.10218 D33 1.05056 0.00005 -0.00026 0.00208 0.00181 1.05237 D34 0.95973 0.00006 0.00010 0.00040 0.00050 0.96023 D35 -1.15241 0.00002 0.00005 0.00054 0.00059 -1.15182 D36 3.08066 0.00002 -0.00009 0.00098 0.00090 3.08156 D37 3.11218 0.00003 0.00001 0.00036 0.00037 3.11255 D38 1.00004 -0.00002 -0.00004 0.00050 0.00046 1.00050 D39 -1.05007 -0.00001 -0.00018 0.00094 0.00076 -1.04931 D40 0.95038 0.00001 0.00006 -0.00030 -0.00024 0.95014 D41 3.08760 0.00001 -0.00012 0.00018 0.00006 3.08766 D42 -1.07125 0.00006 0.00001 -0.00025 -0.00024 -1.07148 D43 3.10615 0.00000 -0.00002 -0.00004 -0.00006 3.10609 D44 -1.03981 0.00000 -0.00020 0.00044 0.00024 -1.03957 D45 1.08452 0.00004 -0.00006 0.00000 -0.00006 1.08447 D46 -1.06487 0.00007 -0.00009 0.00096 0.00086 -1.06401 D47 1.07235 0.00007 -0.00027 0.00144 0.00116 1.07351 D48 -3.08650 0.00012 -0.00014 0.00100 0.00087 -3.08563 D49 -0.99932 0.00007 0.00004 0.00040 0.00044 -0.99888 D50 2.15149 -0.00001 -0.00058 -0.01096 -0.01154 2.13995 D51 -3.13449 0.00002 0.00011 -0.00013 -0.00002 -3.13451 D52 0.01632 -0.00006 -0.00051 -0.01149 -0.01200 0.00433 D53 1.00637 -0.00001 0.00013 -0.00026 -0.00012 1.00625 D54 -2.12600 -0.00009 -0.00048 -0.01162 -0.01210 -2.13810 D55 -3.10309 -0.00004 0.00011 -0.00066 -0.00055 -3.10364 D56 -1.05293 -0.00004 0.00025 -0.00109 -0.00084 -1.05377 D57 1.06840 -0.00008 0.00006 -0.00069 -0.00063 1.06777 D58 1.14983 -0.00002 -0.00014 0.00054 0.00040 1.15023 D59 -3.08320 -0.00002 0.00000 0.00012 0.00012 -3.08308 D60 -0.96187 -0.00006 -0.00019 0.00052 0.00033 -0.96154 D61 -1.00248 0.00002 -0.00004 0.00053 0.00049 -1.00199 D62 1.04768 0.00002 0.00011 0.00010 0.00020 1.04789 D63 -3.11418 -0.00002 -0.00009 0.00050 0.00041 -3.11376 D64 3.13234 -0.00002 -0.00036 0.00172 0.00135 3.13370 D65 0.01822 -0.00003 0.00017 -0.00130 -0.00112 0.01710 D66 -1.07327 0.00004 -0.00039 0.00234 0.00195 -1.07132 D67 2.09580 0.00003 0.00014 -0.00067 -0.00053 2.09527 D68 1.05882 0.00004 -0.00005 0.00146 0.00140 1.06023 D69 -2.05530 0.00003 0.00048 -0.00156 -0.00107 -2.05637 D70 0.00019 0.00000 -0.00004 -0.00011 -0.00015 0.00004 D71 3.13188 0.00008 0.00062 0.01209 0.01271 -3.13859 D72 -3.13209 -0.00008 -0.00054 -0.01107 -0.01162 3.13948 D73 -0.00039 0.00000 0.00012 0.00113 0.00124 0.00085 D74 0.00145 0.00000 0.00004 -0.00060 -0.00056 0.00089 D75 2.09926 0.00003 0.00014 -0.00081 -0.00066 2.09859 D76 -2.10963 0.00002 0.00007 -0.00080 -0.00072 -2.11035 D77 -2.09571 -0.00004 -0.00002 -0.00076 -0.00078 -2.09649 D78 0.00210 -0.00001 0.00008 -0.00097 -0.00089 0.00121 D79 2.07640 -0.00002 0.00001 -0.00095 -0.00094 2.07546 D80 2.11306 -0.00002 0.00002 -0.00064 -0.00062 2.11244 D81 -2.07231 0.00001 0.00012 -0.00084 -0.00072 -2.07304 D82 0.00199 -0.00001 0.00005 -0.00083 -0.00078 0.00121 D83 -0.03104 0.00003 -0.00037 0.00185 0.00147 -0.02957 D84 3.13287 0.00001 0.00005 -0.00062 -0.00056 3.13231 D85 0.03129 -0.00001 0.00043 -0.00165 -0.00122 0.03006 D86 -3.13021 -0.00008 0.00008 -0.00463 -0.00455 -3.13475 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.015567 0.001800 NO RMS Displacement 0.002212 0.001200 NO Predicted change in Energy=-7.294421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330465 0.308059 -0.223521 2 6 0 0.204664 0.319715 -0.259898 3 6 0 -0.680342 2.743194 -0.255719 4 6 0 -1.861441 1.762685 -0.220352 5 1 0 -1.680297 -0.256114 0.680221 6 1 0 -2.490512 1.965679 0.685381 7 6 0 0.650903 1.142370 -1.435187 8 6 0 0.189715 2.405230 -1.433035 9 1 0 -1.050951 3.797563 -0.290991 10 1 0 0.600952 -0.725180 -0.298661 11 6 0 0.144475 2.481480 1.014058 12 1 0 0.997418 3.205383 1.048151 13 1 0 -0.491672 2.664114 1.916586 14 6 0 0.667466 1.047354 1.011927 15 1 0 1.786141 1.042256 1.046209 16 1 0 0.298017 0.495405 1.912766 17 1 0 0.391972 3.165168 -2.193022 18 1 0 1.295067 0.694139 -2.196849 19 6 0 -2.738951 1.836623 -1.448526 20 6 0 -1.954707 -0.309155 -1.453677 21 8 0 -3.413216 2.727308 -1.937913 22 8 0 -2.777434 0.608157 -2.113489 23 8 0 -1.899432 -1.423111 -1.947408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535604 0.000000 3 C 2.520631 2.580020 0.000000 4 C 1.548510 2.520419 1.535462 0.000000 5 H 1.121348 2.183685 3.297233 2.217971 0.000000 6 H 2.217998 3.296471 2.183327 1.121289 2.364919 7 C 2.467799 1.502397 2.392905 2.858756 3.444591 8 C 2.858671 2.392874 1.502429 2.467935 3.878859 9 H 3.501331 3.697697 1.118163 2.191486 4.215641 10 H 2.191712 1.118192 3.697726 3.501283 2.526327 11 C 2.903585 2.509942 1.536604 2.462546 3.306911 12 H 3.928190 3.265965 2.174528 3.444351 4.391753 13 H 3.291599 3.273862 2.181916 2.693575 3.386615 14 C 2.462645 1.536614 2.509859 2.902685 2.705744 15 H 3.444487 2.174638 3.266764 3.927855 3.719665 16 H 2.692726 2.181754 3.272931 3.289294 2.449016 17 H 3.874119 3.445091 2.254121 3.307001 4.924936 18 H 3.307038 2.254096 3.445120 3.874516 4.246563 19 C 2.412671 3.518340 2.546082 1.511259 3.167311 20 C 1.511263 2.546266 3.517947 2.412947 2.152123 21 O 3.623501 4.658464 3.209147 2.507692 4.331101 22 O 2.399116 3.523053 3.522426 2.399155 3.123378 23 O 2.508477 3.211285 4.658979 3.624012 2.883458 6 7 8 9 10 6 H 0.000000 7 C 3.878548 0.000000 8 C 3.444489 1.344438 0.000000 9 H 2.526151 3.354928 2.186804 0.000000 10 H 4.214998 2.186763 3.354905 4.814982 0.000000 11 C 2.705039 2.836985 2.448699 2.205510 3.494892 12 H 3.719425 3.247009 2.729270 2.517895 4.173777 13 H 2.449293 3.854292 3.428013 2.543796 4.193860 14 C 3.304963 2.449015 2.837237 3.494883 2.205435 15 H 4.390064 2.730589 3.248527 4.174795 2.517375 16 H 3.382909 3.428103 3.854030 4.192912 2.544014 17 H 4.246492 2.175562 1.093615 2.469752 4.332100 18 H 4.924903 1.093612 2.175557 4.332129 2.469692 19 C 2.152193 3.460242 2.983393 2.834522 4.363482 20 C 3.168205 2.982695 3.459314 4.362768 2.835231 21 O 2.883250 4.391107 3.652361 3.072147 5.542595 22 O 3.123918 3.535388 3.535033 4.058885 4.060158 23 O 4.331841 3.653528 4.391503 5.542479 3.075287 11 12 13 14 15 11 C 0.000000 12 H 1.119246 0.000000 13 H 1.119194 1.806804 0.000000 14 C 1.526513 2.183408 2.185389 0.000000 15 H 2.183453 2.302435 2.928551 1.119211 0.000000 16 H 2.185348 2.929284 2.308013 1.119219 1.806787 17 H 3.288472 3.297482 4.233292 3.851329 4.116198 18 H 3.850763 4.113997 4.898325 3.288600 3.298449 19 C 3.846337 4.697590 4.130252 4.275565 5.227923 20 C 4.275970 5.227444 4.726465 3.846442 4.697838 21 O 4.629441 5.347786 4.837000 5.308085 6.227174 22 O 4.672091 5.566961 5.068843 4.672094 5.567616 23 O 5.309770 6.228007 5.798072 4.631395 5.350067 16 17 18 19 20 16 H 0.000000 17 H 4.898363 0.000000 18 H 4.233502 2.630890 0.000000 19 C 4.724440 3.481664 4.258938 0.000000 20 C 4.129773 4.257283 3.481369 2.284607 0.000000 21 O 5.795030 3.838783 5.135051 1.219611 3.403210 22 O 5.067726 4.073053 4.074261 1.397421 1.397746 23 O 4.838432 5.134507 3.840545 3.402873 1.219722 21 22 23 21 O 0.000000 22 O 2.219425 0.000000 23 O 4.417874 2.219126 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102763 0.774378 -0.751438 2 6 0 1.073711 1.290378 0.089832 3 6 0 1.073933 -1.289641 0.090459 4 6 0 -0.102084 -0.774131 -0.751489 5 1 0 -0.026970 1.182610 -1.793083 6 1 0 -0.025134 -1.182308 -1.793007 7 6 0 0.993557 0.672937 1.457142 8 6 0 0.993645 -0.671501 1.457481 9 1 0 1.064418 -2.407099 0.129023 10 1 0 1.064299 2.407883 0.127897 11 6 0 2.354204 -0.762983 -0.576392 12 1 0 3.241441 -1.150228 -0.014642 13 1 0 2.418089 -1.154461 -1.622938 14 6 0 2.353702 0.763529 -0.577427 15 1 0 3.241308 1.152206 -0.017319 16 1 0 2.416072 1.153551 -1.624635 17 1 0 0.939247 -1.314511 2.340416 18 1 0 0.939827 1.316379 2.339798 19 6 0 -1.453115 -1.142579 -0.183278 20 6 0 -1.453622 1.142028 -0.182291 21 8 0 -2.000067 -2.209710 0.039263 22 8 0 -2.204172 -0.000766 0.108207 23 8 0 -2.003212 2.208162 0.039140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076928 0.8812144 0.6590349 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 473.1452549109 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) = -0.160164354308 A.U. after 11 cycles Convg = 0.4617D-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 -0.000052684 -0.000166251 -0.000004423 2 6 0.000171756 0.000067909 0.000062994 3 6 0.000265644 0.000059116 0.000052287 4 6 -0.000283917 -0.000100316 0.000010971 5 1 -0.000036822 0.000040664 -0.000019211 6 1 -0.000027644 -0.000069858 0.000018888 7 6 -0.000537535 0.000550420 -0.000424022 8 6 -0.000137102 -0.000780660 -0.000481324 9 1 0.000042580 -0.000003152 -0.000006916 10 1 0.000012099 0.000045741 -0.000006075 11 6 0.000109859 -0.000024348 0.000207889 12 1 0.000045421 0.000001039 0.000028941 13 1 0.000002235 -0.000036129 0.000068412 14 6 0.000028511 0.000071151 0.000198716 15 1 0.000047130 0.000033940 0.000016704 16 1 -0.000009632 0.000033747 0.000071888 17 1 0.000275560 0.000093704 0.000133313 18 1 0.000244406 0.000094858 0.000114334 19 6 0.000332371 0.000300118 0.000367837 20 6 0.000008812 -0.000170757 0.000326994 21 8 -0.000339814 0.000321227 -0.000210856 22 8 -0.000289643 -0.000192350 -0.000466253 23 8 0.000128408 -0.000169812 -0.000061090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780660 RMS 0.000218962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000597251 RMS 0.000113473 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 5 4 6 7 8 9 10 DE= 2.52D-06 DEPred=-7.29D-06 R=-3.45D-01 Trust test=-3.45D-01 RLast= 3.48D-02 DXMaxT set to 1.63D-01 ITU= -1 1 -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00370 0.00442 0.00454 0.00657 0.00887 Eigenvalues --- 0.01067 0.01731 0.02088 0.02642 0.03176 Eigenvalues --- 0.03479 0.03796 0.04511 0.04568 0.04601 Eigenvalues --- 0.04845 0.04915 0.05083 0.05100 0.05573 Eigenvalues --- 0.05684 0.06450 0.07568 0.07924 0.07953 Eigenvalues --- 0.08092 0.08264 0.08956 0.09200 0.10560 Eigenvalues --- 0.12313 0.14364 0.15999 0.16286 0.18613 Eigenvalues --- 0.19590 0.21533 0.22763 0.25055 0.25370 Eigenvalues --- 0.27107 0.27282 0.27548 0.27846 0.28461 Eigenvalues --- 0.29761 0.30524 0.31254 0.31314 0.31468 Eigenvalues --- 0.31557 0.31575 0.31581 0.31582 0.31594 Eigenvalues --- 0.32533 0.36624 0.37230 0.39723 0.47404 Eigenvalues --- 0.53386 0.84762 0.99466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.98975898D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42155 0.56837 0.00507 0.00502 Iteration 1 RMS(Cart)= 0.00178643 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90187 0.00023 0.00070 -0.00049 0.00021 2.90208 R2 2.92626 0.00007 -0.00040 0.00066 0.00026 2.92652 R3 2.11904 -0.00002 -0.00007 0.00005 -0.00002 2.11902 R4 2.85587 0.00003 -0.00003 -0.00024 -0.00028 2.85560 R5 2.83912 0.00027 0.00029 -0.00002 0.00027 2.83939 R6 2.11308 -0.00004 -0.00034 0.00033 -0.00001 2.11307 R7 2.90378 0.00025 0.00057 -0.00024 0.00033 2.90411 R8 2.90160 0.00030 0.00088 -0.00057 0.00031 2.90191 R9 2.83918 0.00026 0.00025 0.00000 0.00025 2.83943 R10 2.11302 -0.00002 -0.00016 0.00016 0.00000 2.11302 R11 2.90376 0.00027 0.00052 -0.00014 0.00037 2.90413 R12 2.11893 0.00002 -0.00008 0.00013 0.00005 2.11897 R13 2.85586 0.00012 0.00041 -0.00065 -0.00024 2.85562 R14 2.54062 -0.00060 -0.00120 0.00082 -0.00037 2.54025 R15 2.06663 0.00003 0.00020 -0.00020 -0.00001 2.06662 R16 2.06663 0.00002 0.00019 -0.00021 -0.00001 2.06662 R17 2.11507 0.00004 0.00005 -0.00002 0.00003 2.11510 R18 2.11497 0.00005 0.00009 -0.00002 0.00006 2.11503 R19 2.88469 -0.00021 -0.00018 -0.00016 -0.00034 2.88435 R20 2.11500 0.00005 0.00008 -0.00006 0.00003 2.11503 R21 2.11502 0.00004 0.00011 -0.00006 0.00005 2.11507 R22 2.30473 0.00051 0.00051 -0.00040 0.00010 2.30484 R23 2.64074 0.00053 0.00068 -0.00008 0.00060 2.64134 R24 2.64136 0.00042 0.00144 -0.00134 0.00010 2.64145 R25 2.30494 0.00019 0.00007 -0.00003 0.00004 2.30498 A1 1.91315 -0.00007 -0.00019 0.00006 -0.00012 1.91303 A2 1.91218 0.00005 0.00023 -0.00009 0.00014 1.91232 A3 1.97877 0.00001 -0.00013 0.00043 0.00030 1.97907 A4 1.94335 -0.00001 0.00002 -0.00043 -0.00041 1.94294 A5 1.81695 0.00007 0.00033 -0.00036 -0.00002 1.81693 A6 1.89831 -0.00005 -0.00026 0.00036 0.00010 1.89840 A7 1.89612 -0.00005 0.00038 -0.00038 0.00000 1.89612 A8 1.92625 -0.00002 -0.00018 0.00036 0.00018 1.92644 A9 1.85988 0.00009 -0.00031 0.00044 0.00014 1.86002 A10 1.95982 0.00001 -0.00006 -0.00025 -0.00030 1.95952 A11 1.87416 0.00005 0.00053 -0.00027 0.00026 1.87442 A12 1.94383 -0.00008 -0.00036 0.00010 -0.00025 1.94358 A13 1.89637 -0.00005 0.00034 -0.00053 -0.00019 1.89619 A14 1.92615 -0.00001 -0.00036 0.00061 0.00025 1.92639 A15 1.85991 0.00009 -0.00006 0.00027 0.00022 1.86013 A16 1.95987 0.00001 -0.00008 -0.00023 -0.00031 1.95956 A17 1.87379 0.00006 0.00045 -0.00004 0.00041 1.87420 A18 1.94398 -0.00009 -0.00025 -0.00009 -0.00034 1.94364 A19 1.91352 -0.00010 -0.00038 0.00011 -0.00027 1.91325 A20 1.94345 -0.00003 -0.00013 -0.00029 -0.00042 1.94303 A21 1.81666 0.00011 0.00025 -0.00010 0.00014 1.81680 A22 1.91192 0.00007 0.00031 -0.00002 0.00030 1.91222 A23 1.97870 -0.00001 -0.00008 0.00027 0.00019 1.97889 A24 1.89847 -0.00004 0.00001 0.00002 0.00003 1.89850 A25 1.99456 0.00004 -0.00009 0.00002 -0.00007 1.99449 A26 2.08904 0.00001 0.00021 -0.00033 -0.00013 2.08891 A27 2.19958 -0.00004 -0.00014 0.00032 0.00017 2.19975 A28 1.99457 0.00003 -0.00008 -0.00003 -0.00012 1.99445 A29 2.08903 0.00001 0.00018 -0.00026 -0.00009 2.08894 A30 2.19959 -0.00004 -0.00012 0.00031 0.00018 2.19977 A31 1.90083 0.00003 0.00000 0.00014 0.00014 1.90097 A32 1.91079 0.00005 0.00022 -0.00006 0.00017 1.91096 A33 1.92065 -0.00004 -0.00031 0.00024 -0.00007 1.92058 A34 1.87869 -0.00001 0.00005 0.00001 0.00006 1.87875 A35 1.92473 -0.00004 0.00013 -0.00019 -0.00007 1.92466 A36 1.92748 0.00001 -0.00007 -0.00014 -0.00021 1.92727 A37 1.92074 -0.00003 -0.00028 0.00015 -0.00013 1.92061 A38 1.90100 0.00003 0.00014 -0.00003 0.00011 1.90111 A39 1.91053 0.00005 0.00013 0.00008 0.00021 1.91075 A40 1.92482 -0.00005 0.00011 -0.00019 -0.00008 1.92474 A41 1.92740 0.00001 -0.00013 -0.00005 -0.00017 1.92723 A42 1.87867 0.00000 0.00003 0.00004 0.00007 1.87874 A43 2.32244 0.00010 -0.00037 0.00098 0.00062 2.32306 A44 1.93874 -0.00008 -0.00013 -0.00003 -0.00016 1.93858 A45 2.02177 -0.00002 0.00046 -0.00096 -0.00049 2.02128 A46 1.93837 0.00002 -0.00019 0.00030 0.00011 1.93848 A47 2.32371 -0.00010 0.00050 -0.00057 -0.00007 2.32365 A48 2.02079 0.00009 -0.00027 0.00027 0.00001 2.02080 A49 1.91356 -0.00011 -0.00029 0.00022 -0.00007 1.91349 D1 -0.95134 -0.00004 0.00004 0.00008 0.00012 -0.95122 D2 -3.10713 -0.00001 -0.00003 0.00041 0.00038 -3.10675 D3 1.06310 0.00004 0.00069 -0.00019 0.00050 1.06360 D4 -3.08866 -0.00002 -0.00001 0.00063 0.00062 -3.08804 D5 1.03874 0.00001 -0.00008 0.00096 0.00088 1.03962 D6 -1.07422 0.00007 0.00064 0.00036 0.00100 -1.07322 D7 1.07045 0.00000 0.00025 -0.00006 0.00019 1.07064 D8 -1.08534 0.00003 0.00018 0.00027 0.00045 -1.08489 D9 3.08489 0.00009 0.00090 -0.00034 0.00057 3.08546 D10 0.00077 -0.00001 -0.00009 -0.00047 -0.00056 0.00021 D11 -2.11789 -0.00001 -0.00014 -0.00033 -0.00048 -2.11837 D12 2.12284 -0.00001 -0.00024 -0.00016 -0.00040 2.12244 D13 2.11943 0.00000 0.00009 -0.00083 -0.00074 2.11869 D14 0.00077 0.00000 0.00003 -0.00069 -0.00066 0.00012 D15 -2.04168 -0.00001 -0.00006 -0.00051 -0.00058 -2.04226 D16 -2.12137 -0.00003 -0.00003 -0.00081 -0.00084 -2.12220 D17 2.04316 -0.00002 -0.00008 -0.00067 -0.00075 2.04241 D18 0.00070 -0.00003 -0.00018 -0.00050 -0.00067 0.00003 D19 -2.09626 0.00005 -0.00026 0.00086 0.00060 -2.09566 D20 1.07399 -0.00001 -0.00249 0.00051 -0.00198 1.07200 D21 -0.01832 0.00002 -0.00034 0.00094 0.00060 -0.01772 D22 -3.13125 -0.00005 -0.00258 0.00059 -0.00199 -3.13325 D23 2.05511 0.00002 -0.00027 0.00043 0.00015 2.05527 D24 -1.05782 -0.00004 -0.00251 0.00008 -0.00243 -1.06025 D25 0.99920 0.00012 0.00005 0.00026 0.00031 0.99951 D26 -2.14039 -0.00005 -0.00608 -0.00356 -0.00963 -2.15003 D27 3.13475 0.00007 0.00005 0.00029 0.00034 3.13509 D28 -0.00484 -0.00010 -0.00607 -0.00353 -0.00960 -0.01444 D29 -1.00597 0.00001 -0.00007 0.00008 0.00001 -1.00595 D30 2.13763 -0.00016 -0.00619 -0.00374 -0.00993 2.12770 D31 -1.06895 -0.00007 -0.00083 0.00088 0.00004 -1.06891 D32 3.10218 -0.00001 -0.00089 0.00104 0.00015 3.10233 D33 1.05237 -0.00005 -0.00108 0.00096 -0.00012 1.05225 D34 0.96023 -0.00006 -0.00028 0.00052 0.00024 0.96048 D35 -1.15182 0.00001 -0.00034 0.00068 0.00035 -1.15147 D36 3.08156 -0.00003 -0.00053 0.00061 0.00008 3.08164 D37 3.11255 -0.00006 -0.00022 0.00010 -0.00012 3.11243 D38 1.00050 0.00001 -0.00027 0.00026 -0.00001 1.00049 D39 -1.04931 -0.00003 -0.00046 0.00018 -0.00028 -1.04959 D40 0.95014 0.00006 0.00014 0.00061 0.00075 0.95089 D41 3.08766 0.00001 -0.00006 0.00030 0.00025 3.08791 D42 -1.07148 0.00000 0.00013 0.00050 0.00063 -1.07085 D43 3.10609 0.00003 0.00003 0.00037 0.00039 3.10648 D44 -1.03957 -0.00003 -0.00017 0.00006 -0.00011 -1.03968 D45 1.08447 -0.00004 0.00002 0.00026 0.00028 1.08474 D46 -1.06401 -0.00003 -0.00052 0.00077 0.00025 -1.06376 D47 1.07351 -0.00008 -0.00072 0.00047 -0.00025 1.07326 D48 -3.08563 -0.00009 -0.00053 0.00067 0.00014 -3.08550 D49 -0.99888 -0.00013 -0.00026 -0.00021 -0.00047 -0.99935 D50 2.13995 0.00006 0.00662 0.00354 0.01016 2.15012 D51 -3.13451 -0.00008 0.00002 -0.00047 -0.00045 -3.13496 D52 0.00433 0.00011 0.00690 0.00329 0.01019 0.01451 D53 1.00625 -0.00002 0.00008 -0.00018 -0.00010 1.00615 D54 -2.13810 0.00017 0.00696 0.00358 0.01054 -2.12756 D55 -3.10364 0.00001 0.00033 0.00005 0.00038 -3.10326 D56 -1.05377 0.00004 0.00051 0.00011 0.00062 -1.05315 D57 1.06777 0.00006 0.00037 0.00005 0.00042 1.06819 D58 1.15023 -0.00001 -0.00025 0.00054 0.00029 1.15052 D59 -3.08308 0.00003 -0.00007 0.00060 0.00053 -3.08255 D60 -0.96154 0.00005 -0.00021 0.00054 0.00033 -0.96122 D61 -1.00199 0.00000 -0.00029 0.00091 0.00062 -1.00137 D62 1.04789 0.00004 -0.00011 0.00097 0.00086 1.04875 D63 -3.11376 0.00006 -0.00025 0.00091 0.00066 -3.11310 D64 3.13370 -0.00001 -0.00078 -0.00032 -0.00110 3.13260 D65 0.01710 0.00004 0.00066 -0.00009 0.00057 0.01767 D66 -1.07132 -0.00007 -0.00112 -0.00011 -0.00124 -1.07256 D67 2.09527 -0.00002 0.00031 0.00012 0.00043 2.09570 D68 1.06023 -0.00002 -0.00077 0.00006 -0.00070 1.05952 D69 -2.05637 0.00002 0.00067 0.00030 0.00096 -2.05541 D70 0.00004 0.00001 0.00010 -0.00015 -0.00006 -0.00002 D71 -3.13859 -0.00020 -0.00729 -0.00419 -0.01148 3.13311 D72 3.13948 0.00019 0.00667 0.00395 0.01062 -3.13308 D73 0.00085 -0.00001 -0.00072 -0.00009 -0.00080 0.00005 D74 0.00089 0.00000 0.00033 -0.00073 -0.00040 0.00049 D75 2.09859 -0.00002 0.00040 -0.00080 -0.00039 2.09820 D76 -2.11035 -0.00005 0.00043 -0.00090 -0.00047 -2.11082 D77 -2.09649 0.00001 0.00045 -0.00094 -0.00048 -2.09697 D78 0.00121 0.00000 0.00052 -0.00100 -0.00047 0.00074 D79 2.07546 -0.00004 0.00055 -0.00110 -0.00055 2.07491 D80 2.11244 0.00004 0.00036 -0.00074 -0.00038 2.11207 D81 -2.07304 0.00003 0.00043 -0.00080 -0.00037 -2.07341 D82 0.00121 -0.00001 0.00046 -0.00090 -0.00044 0.00076 D83 -0.02957 -0.00002 -0.00090 0.00068 -0.00021 -0.02978 D84 3.13231 0.00001 0.00028 0.00084 0.00112 3.13344 D85 0.03006 0.00000 0.00077 -0.00103 -0.00026 0.02980 D86 -3.13475 0.00005 0.00260 -0.00076 0.00184 -3.13292 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.012096 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-6.791075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331260 0.307897 -0.223392 2 6 0 0.203958 0.319682 -0.260648 3 6 0 -0.680720 2.742917 -0.256291 4 6 0 -1.862240 1.762670 -0.220601 5 1 0 -1.680666 -0.255410 0.681040 6 1 0 -2.491143 1.965522 0.685310 7 6 0 0.649500 1.142051 -1.436582 8 6 0 0.188527 2.404780 -1.434326 9 1 0 -1.050751 3.797494 -0.291438 10 1 0 0.600501 -0.725108 -0.299551 11 6 0 0.144588 2.481266 1.013418 12 1 0 0.997516 3.205215 1.047401 13 1 0 -0.491276 2.663549 1.916258 14 6 0 0.667679 1.047369 1.011028 15 1 0 1.786390 1.042489 1.044570 16 1 0 0.298848 0.495601 1.912266 17 1 0 0.398373 3.167652 -2.189291 18 1 0 1.300646 0.696210 -2.193691 19 6 0 -2.739957 1.836426 -1.448482 20 6 0 -1.956490 -0.309897 -1.452575 21 8 0 -3.415247 2.726364 -1.937952 22 8 0 -2.779187 0.607251 -2.112759 23 8 0 -1.900219 -1.423668 -1.946659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535715 0.000000 3 C 2.520636 2.579678 0.000000 4 C 1.548648 2.520514 1.535626 0.000000 5 H 1.121337 2.183876 3.296732 2.217785 0.000000 6 H 2.217835 3.296543 2.183709 1.121313 2.364198 7 C 2.468006 1.502538 2.392768 2.858778 3.444836 8 C 2.858851 2.392780 1.502562 2.468011 3.878823 9 H 3.501514 3.697353 1.118164 2.191812 4.215274 10 H 2.191940 1.118189 3.697377 3.501481 2.527034 11 C 2.903680 2.509824 1.536801 2.463035 3.306270 12 H 3.928430 3.266042 2.174813 3.444847 4.391219 13 H 3.291318 3.273528 2.182237 2.693936 3.385370 14 C 2.463000 1.536791 2.509812 2.903283 2.705707 15 H 3.444865 2.174888 3.266547 3.928336 3.719835 16 H 2.693236 2.182087 3.273014 3.290120 2.449165 17 H 3.877446 3.445054 2.254180 3.310602 4.927328 18 H 3.310558 2.254141 3.445045 3.877405 4.249457 19 C 2.412815 3.518252 2.546272 1.511131 3.167450 20 C 1.511116 2.546487 3.518289 2.412918 2.152060 21 O 3.623769 4.658767 3.210280 2.507953 4.331150 22 O 2.399128 3.523090 3.522940 2.399176 3.123499 23 O 2.508322 3.210835 4.658857 3.624012 2.884065 6 7 8 9 10 6 H 0.000000 7 C 3.878681 0.000000 8 C 3.444769 1.344241 0.000000 9 H 2.526833 3.354636 2.186699 0.000000 10 H 4.215176 2.186670 3.354644 4.814626 0.000000 11 C 2.705684 2.837417 2.449333 2.205434 3.494650 12 H 3.720039 3.247758 2.730225 2.517674 4.173649 13 H 2.449886 3.854590 3.428631 2.544163 4.193422 14 C 3.305639 2.449508 2.837588 3.494653 2.205404 15 H 4.390712 2.731034 3.248681 4.174247 2.517418 16 H 3.383806 3.428649 3.854454 4.192877 2.544260 17 H 4.249441 2.175476 1.093609 2.469515 4.331923 18 H 4.927216 1.093609 2.175467 4.331927 2.469436 19 C 2.152125 3.459872 2.983160 2.835129 4.363503 20 C 3.167639 2.983219 3.459899 4.363400 2.835502 21 O 2.883461 4.391308 3.652977 3.073951 5.542856 22 O 3.123629 3.535410 3.535351 4.059846 4.060197 23 O 4.331635 3.652966 4.391168 5.542732 3.074825 11 12 13 14 15 11 C 0.000000 12 H 1.119260 0.000000 13 H 1.119227 1.806881 0.000000 14 C 1.526332 2.183212 2.185098 0.000000 15 H 2.183246 2.302111 2.928386 1.119225 0.000000 16 H 2.185083 2.928846 2.307447 1.119247 1.806866 17 H 3.285252 3.291893 4.230973 3.848398 4.111054 18 H 3.848174 4.109948 4.896232 3.285450 3.292748 19 C 3.846735 4.698055 4.130638 4.275954 5.228141 20 C 4.276242 5.228006 4.726232 3.846787 4.698280 21 O 4.630668 5.349216 4.838232 5.309029 6.227993 22 O 4.672620 5.567721 5.069110 4.672540 5.568003 23 O 5.309595 6.227987 5.797636 4.631202 5.349810 16 17 18 19 20 16 H 0.000000 17 H 4.896175 0.000000 18 H 4.231161 2.630997 0.000000 19 C 4.725122 3.488563 4.264024 0.000000 20 C 4.130076 4.263975 3.488616 2.284850 0.000000 21 O 5.796118 3.847285 5.140679 1.219666 3.403299 22 O 5.068293 4.081470 4.081605 1.397739 1.397796 23 O 4.838469 5.140293 3.847135 3.403168 1.219742 21 22 23 21 O 0.000000 22 O 2.219407 0.000000 23 O 4.417935 2.219191 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103016 0.774301 -0.751517 2 6 0 1.073742 1.289964 0.089762 3 6 0 1.073847 -1.289715 0.090171 4 6 0 -0.102753 -0.774348 -0.751349 5 1 0 -0.026929 1.181931 -1.793364 6 1 0 -0.026410 -1.182267 -1.793038 7 6 0 0.993470 0.672460 1.457193 8 6 0 0.993536 -0.671781 1.457431 9 1 0 1.064764 -2.407171 0.128897 10 1 0 1.064683 2.407455 0.128191 11 6 0 2.354093 -0.763098 -0.577214 12 1 0 3.241605 -1.150572 -0.016027 13 1 0 2.417476 -1.154078 -1.624013 14 6 0 2.353826 0.763234 -0.577820 15 1 0 3.241562 1.151539 -0.017633 16 1 0 2.416276 1.153369 -1.625012 17 1 0 0.949210 -1.315012 2.340760 18 1 0 0.949125 1.315985 2.340306 19 6 0 -1.453489 -1.142528 -0.182601 20 6 0 -1.453804 1.142323 -0.182831 21 8 0 -2.001508 -2.209240 0.039627 22 8 0 -2.204560 -0.000212 0.108401 23 8 0 -2.002442 2.208695 0.039921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076303 0.8809856 0.6589377 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 473.1204076005 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) = -0.160169865616 A.U. after 10 cycles Convg = 0.8942D-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 -0.000026533 -0.000068490 0.000133965 2 6 -0.000070687 -0.000034422 -0.000082586 3 6 -0.000004969 -0.000023328 -0.000069415 4 6 -0.000079409 -0.000023284 0.000089425 5 1 -0.000016498 0.000017455 -0.000013238 6 1 -0.000016065 -0.000033879 -0.000004086 7 6 0.000035048 0.000479108 0.000031112 8 6 0.000314886 -0.000347780 0.000020496 9 1 0.000010174 -0.000019738 -0.000001923 10 1 -0.000016440 0.000034767 -0.000001586 11 6 0.000034216 0.000025810 0.000055559 12 1 0.000015907 0.000013186 0.000013965 13 1 -0.000009584 -0.000005007 0.000021082 14 6 0.000009519 -0.000005731 0.000058323 15 1 0.000035020 0.000004318 0.000005079 16 1 0.000000222 0.000004205 0.000027018 17 1 -0.000052343 -0.000023475 -0.000070980 18 1 -0.000055477 -0.000016340 -0.000074269 19 6 0.000103672 0.000092340 0.000209871 20 6 0.000160091 -0.000081809 0.000056449 21 8 -0.000181528 0.000251519 -0.000135432 22 8 -0.000230233 -0.000061081 -0.000271452 23 8 0.000041014 -0.000178346 0.000002623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479108 RMS 0.000115416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000367965 RMS 0.000064726 Search for a local minimum. Step number 11 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 5 4 6 7 8 9 10 11 DE= -5.51D-06 DEPred=-6.79D-06 R= 8.12D-01 SS= 1.41D+00 RLast= 2.98D-02 DXNew= 2.7416D-01 8.9430D-02 Trust test= 8.12D-01 RLast= 2.98D-02 DXMaxT set to 1.63D-01 ITU= 1 -1 1 -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00367 0.00442 0.00459 0.00652 0.01051 Eigenvalues --- 0.01471 0.01742 0.02082 0.02622 0.03244 Eigenvalues --- 0.03483 0.03799 0.04512 0.04548 0.04613 Eigenvalues --- 0.04856 0.04906 0.05095 0.05109 0.05582 Eigenvalues --- 0.05685 0.06406 0.07600 0.07923 0.07988 Eigenvalues --- 0.08260 0.08677 0.08927 0.09337 0.10542 Eigenvalues --- 0.12295 0.14338 0.15996 0.16289 0.18568 Eigenvalues --- 0.19471 0.20684 0.22351 0.25064 0.25424 Eigenvalues --- 0.27122 0.27298 0.27554 0.27814 0.28727 Eigenvalues --- 0.29802 0.30741 0.31286 0.31417 0.31472 Eigenvalues --- 0.31559 0.31575 0.31581 0.31582 0.31598 Eigenvalues --- 0.33321 0.36690 0.37230 0.43891 0.47920 Eigenvalues --- 0.55526 0.86815 1.03464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.85691960D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45959 0.21753 0.30705 0.01047 0.00536 Iteration 1 RMS(Cart)= 0.00041276 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90208 0.00008 0.00030 -0.00013 0.00018 2.90226 R2 2.92652 0.00003 -0.00039 0.00044 0.00005 2.92657 R3 2.11902 -0.00001 -0.00003 0.00000 -0.00003 2.11899 R4 2.85560 0.00008 0.00009 -0.00006 0.00003 2.85563 R5 2.83939 0.00013 0.00004 0.00016 0.00020 2.83958 R6 2.11307 -0.00004 -0.00020 0.00014 -0.00006 2.11301 R7 2.90411 0.00008 0.00018 0.00006 0.00024 2.90436 R8 2.90191 0.00013 0.00036 -0.00007 0.00029 2.90220 R9 2.83943 0.00012 0.00003 0.00016 0.00019 2.83962 R10 2.11302 -0.00002 -0.00010 0.00006 -0.00003 2.11299 R11 2.90413 0.00008 0.00013 0.00012 0.00025 2.90438 R12 2.11897 0.00000 -0.00007 0.00008 0.00000 2.11898 R13 2.85562 0.00012 0.00033 -0.00022 0.00011 2.85573 R14 2.54025 -0.00037 -0.00042 -0.00033 -0.00075 2.53950 R15 2.06662 0.00003 0.00012 -0.00009 0.00004 2.06666 R16 2.06662 0.00002 0.00012 -0.00009 0.00003 2.06665 R17 2.11510 0.00002 0.00001 0.00003 0.00004 2.11514 R18 2.11503 0.00002 0.00002 0.00003 0.00005 2.11508 R19 2.88435 -0.00004 0.00007 -0.00010 -0.00003 2.88432 R20 2.11503 0.00004 0.00003 0.00003 0.00006 2.11509 R21 2.11507 0.00002 0.00004 0.00000 0.00004 2.11511 R22 2.30484 0.00034 0.00024 -0.00002 0.00022 2.30505 R23 2.64134 0.00030 0.00008 0.00046 0.00054 2.64189 R24 2.64145 0.00031 0.00074 -0.00014 0.00060 2.64205 R25 2.30498 0.00016 0.00001 0.00009 0.00010 2.30508 A1 1.91303 -0.00003 -0.00004 -0.00005 -0.00008 1.91294 A2 1.91232 0.00003 0.00008 0.00005 0.00012 1.91244 A3 1.97907 -0.00003 -0.00025 0.00030 0.00005 1.97912 A4 1.94294 0.00000 0.00019 -0.00034 -0.00014 1.94279 A5 1.81693 0.00004 0.00021 -0.00014 0.00006 1.81699 A6 1.89840 -0.00002 -0.00018 0.00016 -0.00002 1.89838 A7 1.89612 0.00003 0.00023 0.00004 0.00027 1.89639 A8 1.92644 -0.00004 -0.00021 0.00010 -0.00010 1.92633 A9 1.86002 0.00004 -0.00024 0.00028 0.00004 1.86006 A10 1.95952 0.00002 0.00011 -0.00025 -0.00014 1.95938 A11 1.87442 -0.00003 0.00016 -0.00018 -0.00001 1.87441 A12 1.94358 -0.00002 -0.00006 0.00003 -0.00003 1.94355 A13 1.89619 0.00003 0.00031 -0.00007 0.00024 1.89643 A14 1.92639 -0.00004 -0.00034 0.00025 -0.00009 1.92630 A15 1.86013 0.00005 -0.00015 0.00018 0.00003 1.86016 A16 1.95956 0.00002 0.00011 -0.00026 -0.00015 1.95940 A17 1.87420 -0.00003 0.00005 0.00002 0.00007 1.87427 A18 1.94364 -0.00002 0.00004 -0.00011 -0.00007 1.94356 A19 1.91325 -0.00006 -0.00007 -0.00015 -0.00023 1.91302 A20 1.94303 0.00000 0.00012 -0.00032 -0.00020 1.94283 A21 1.81680 0.00006 0.00007 0.00010 0.00016 1.81697 A22 1.91222 0.00004 0.00004 0.00016 0.00020 1.91242 A23 1.97889 -0.00002 -0.00012 0.00027 0.00014 1.97903 A24 1.89850 -0.00004 -0.00002 -0.00007 -0.00009 1.89841 A25 1.99449 0.00003 -0.00003 0.00002 -0.00001 1.99448 A26 2.08891 0.00001 0.00018 -0.00013 0.00005 2.08896 A27 2.19975 -0.00004 -0.00015 0.00012 -0.00002 2.19973 A28 1.99445 0.00003 0.00000 -0.00001 -0.00001 1.99444 A29 2.08894 0.00001 0.00014 -0.00010 0.00005 2.08898 A30 2.19977 -0.00004 -0.00014 0.00011 -0.00002 2.19975 A31 1.90097 0.00001 -0.00007 0.00019 0.00012 1.90109 A32 1.91096 0.00001 0.00004 0.00004 0.00008 1.91103 A33 1.92058 -0.00003 -0.00014 0.00000 -0.00014 1.92044 A34 1.87875 -0.00001 0.00000 0.00001 0.00001 1.87876 A35 1.92466 0.00000 0.00012 -0.00009 0.00002 1.92468 A36 1.92727 0.00001 0.00006 -0.00014 -0.00009 1.92718 A37 1.92061 -0.00003 -0.00009 -0.00005 -0.00014 1.92046 A38 1.90111 0.00001 0.00002 0.00005 0.00007 1.90119 A39 1.91075 0.00002 -0.00003 0.00019 0.00016 1.91090 A40 1.92474 -0.00001 0.00011 -0.00013 -0.00002 1.92472 A41 1.92723 0.00001 0.00001 -0.00008 -0.00007 1.92716 A42 1.87874 -0.00001 -0.00002 0.00003 0.00001 1.87876 A43 2.32306 0.00001 -0.00051 0.00066 0.00016 2.32322 A44 1.93858 -0.00003 0.00001 -0.00011 -0.00010 1.93848 A45 2.02128 0.00002 0.00050 -0.00056 -0.00006 2.02121 A46 1.93848 0.00000 -0.00016 0.00015 -0.00001 1.93847 A47 2.32365 -0.00009 0.00034 -0.00052 -0.00017 2.32347 A48 2.02080 0.00009 -0.00020 0.00037 0.00018 2.02098 A49 1.91349 -0.00008 -0.00014 0.00000 -0.00014 1.91335 D1 -0.95122 0.00003 -0.00008 0.00019 0.00011 -0.95110 D2 -3.10675 0.00001 -0.00024 0.00042 0.00017 -3.10657 D3 1.06360 0.00003 0.00010 0.00015 0.00025 1.06385 D4 -3.08804 0.00002 -0.00035 0.00061 0.00027 -3.08777 D5 1.03962 0.00001 -0.00051 0.00084 0.00033 1.03994 D6 -1.07322 0.00003 -0.00017 0.00057 0.00040 -1.07282 D7 1.07064 0.00005 0.00000 0.00017 0.00017 1.07081 D8 -1.08489 0.00003 -0.00016 0.00039 0.00023 -1.08466 D9 3.08546 0.00005 0.00018 0.00012 0.00031 3.08577 D10 0.00021 -0.00001 0.00030 -0.00035 -0.00005 0.00016 D11 -2.11837 -0.00002 0.00022 -0.00024 -0.00002 -2.11839 D12 2.12244 -0.00002 0.00015 -0.00006 0.00009 2.12253 D13 2.11869 0.00002 0.00050 -0.00054 -0.00004 2.11865 D14 0.00012 0.00000 0.00042 -0.00043 -0.00001 0.00010 D15 -2.04226 0.00000 0.00035 -0.00025 0.00010 -2.04216 D16 -2.12220 0.00002 0.00049 -0.00059 -0.00010 -2.12231 D17 2.04241 0.00000 0.00041 -0.00048 -0.00007 2.04233 D18 0.00003 0.00000 0.00034 -0.00030 0.00004 0.00007 D19 -2.09566 0.00000 -0.00058 0.00021 -0.00036 -2.09603 D20 1.07200 0.00002 -0.00010 0.00020 0.00010 1.07210 D21 -0.01772 -0.00002 -0.00062 0.00022 -0.00040 -0.01812 D22 -3.13325 0.00000 -0.00015 0.00021 0.00006 -3.13318 D23 2.05527 0.00000 -0.00038 -0.00016 -0.00054 2.05472 D24 -1.06025 0.00002 0.00010 -0.00018 -0.00008 -1.06034 D25 0.99951 0.00001 -0.00017 0.00010 -0.00007 0.99943 D26 -2.15003 0.00006 0.00183 0.00062 0.00245 -2.14758 D27 3.13509 -0.00001 -0.00019 0.00008 -0.00011 3.13499 D28 -0.01444 0.00004 0.00181 0.00060 0.00241 -0.01203 D29 -1.00595 -0.00004 -0.00009 -0.00016 -0.00025 -1.00620 D30 2.12770 0.00001 0.00191 0.00036 0.00227 2.12997 D31 -1.06891 -0.00004 -0.00051 0.00036 -0.00015 -1.06905 D32 3.10233 -0.00002 -0.00060 0.00052 -0.00008 3.10226 D33 1.05225 -0.00003 -0.00058 0.00035 -0.00022 1.05203 D34 0.96048 0.00000 -0.00028 0.00046 0.00018 0.96065 D35 -1.15147 0.00002 -0.00037 0.00062 0.00025 -1.15122 D36 3.08164 0.00001 -0.00035 0.00045 0.00010 3.08174 D37 3.11243 -0.00001 -0.00007 0.00004 -0.00003 3.11241 D38 1.00049 0.00001 -0.00016 0.00020 0.00004 1.00053 D39 -1.04959 0.00000 -0.00014 0.00003 -0.00010 -1.04970 D40 0.95089 -0.00002 -0.00034 0.00034 0.00000 0.95089 D41 3.08791 -0.00003 -0.00021 -0.00005 -0.00026 3.08764 D42 -1.07085 -0.00005 -0.00030 0.00016 -0.00014 -1.07099 D43 3.10648 -0.00001 -0.00022 0.00013 -0.00009 3.10639 D44 -1.03968 -0.00001 -0.00009 -0.00026 -0.00036 -1.04004 D45 1.08474 -0.00004 -0.00018 -0.00006 -0.00024 1.08451 D46 -1.06376 -0.00003 -0.00047 0.00025 -0.00022 -1.06397 D47 1.07326 -0.00003 -0.00034 -0.00014 -0.00048 1.07278 D48 -3.08550 -0.00006 -0.00043 0.00007 -0.00036 -3.08585 D49 -0.99935 -0.00002 0.00008 -0.00018 -0.00010 -0.99946 D50 2.15012 -0.00006 -0.00180 -0.00054 -0.00234 2.14778 D51 -3.13496 0.00000 0.00023 -0.00028 -0.00005 -3.13501 D52 0.01451 -0.00004 -0.00165 -0.00063 -0.00229 0.01222 D53 1.00615 0.00004 0.00008 0.00001 0.00009 1.00624 D54 -2.12756 0.00000 -0.00180 -0.00035 -0.00215 -2.12971 D55 -3.10326 0.00003 -0.00001 0.00036 0.00035 -3.10291 D56 -1.05315 0.00003 -0.00002 0.00051 0.00049 -1.05266 D57 1.06819 0.00004 -0.00002 0.00036 0.00034 1.06852 D58 1.15052 -0.00002 -0.00032 0.00034 0.00003 1.15054 D59 -3.08255 -0.00001 -0.00033 0.00049 0.00016 -3.08239 D60 -0.96122 0.00000 -0.00033 0.00034 0.00001 -0.96121 D61 -1.00137 0.00000 -0.00050 0.00072 0.00022 -1.00115 D62 1.04875 0.00000 -0.00052 0.00087 0.00035 1.04910 D63 -3.11310 0.00001 -0.00052 0.00072 0.00020 -3.11290 D64 3.13260 0.00002 0.00031 0.00002 0.00033 3.13293 D65 0.01767 0.00001 0.00003 0.00030 0.00033 0.01800 D66 -1.07256 -0.00002 0.00019 0.00004 0.00023 -1.07233 D67 2.09570 -0.00003 -0.00008 0.00032 0.00023 2.09593 D68 1.05952 0.00000 0.00014 0.00037 0.00051 1.06004 D69 -2.05541 -0.00001 -0.00013 0.00065 0.00052 -2.05489 D70 -0.00002 0.00000 0.00013 -0.00005 0.00008 0.00006 D71 3.13311 0.00005 0.00215 0.00033 0.00248 3.13559 D72 -3.13308 -0.00005 -0.00202 -0.00061 -0.00263 -3.13570 D73 0.00005 0.00000 0.00000 -0.00023 -0.00022 -0.00017 D74 0.00049 0.00000 0.00043 -0.00054 -0.00011 0.00038 D75 2.09820 -0.00001 0.00047 -0.00059 -0.00013 2.09807 D76 -2.11082 -0.00001 0.00052 -0.00069 -0.00017 -2.11098 D77 -2.09697 0.00000 0.00053 -0.00072 -0.00019 -2.09716 D78 0.00074 0.00000 0.00057 -0.00077 -0.00020 0.00054 D79 2.07491 -0.00001 0.00062 -0.00087 -0.00024 2.07467 D80 2.11207 0.00001 0.00042 -0.00059 -0.00017 2.11190 D81 -2.07341 0.00000 0.00046 -0.00064 -0.00018 -2.07359 D82 0.00076 -0.00001 0.00051 -0.00073 -0.00022 0.00054 D83 -0.02978 -0.00002 -0.00043 -0.00017 -0.00059 -0.03038 D84 3.13344 -0.00002 -0.00064 0.00004 -0.00060 3.13284 D85 0.02980 0.00002 0.00067 -0.00004 0.00062 0.03043 D86 -3.13292 0.00001 0.00029 -0.00005 0.00024 -3.13267 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-1.044447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331205 0.307939 -0.223479 2 6 0 0.204108 0.319906 -0.260633 3 6 0 -0.680416 2.742838 -0.256261 4 6 0 -1.862246 1.762719 -0.220719 5 1 0 -1.680732 -0.255245 0.680962 6 1 0 -2.491201 1.965334 0.685211 7 6 0 0.650051 1.142452 -1.436426 8 6 0 0.189185 2.404799 -1.434191 9 1 0 -1.050333 3.797431 -0.291532 10 1 0 0.600654 -0.724844 -0.299696 11 6 0 0.144621 2.481237 1.013793 12 1 0 0.997510 3.205246 1.048161 13 1 0 -0.491518 2.663273 1.916519 14 6 0 0.667764 1.047375 1.011348 15 1 0 1.786504 1.042561 1.045034 16 1 0 0.298828 0.495580 1.912553 17 1 0 0.397509 3.167106 -2.190172 18 1 0 1.299539 0.696015 -2.194635 19 6 0 -2.740075 1.836650 -1.448580 20 6 0 -1.956357 -0.309986 -1.452656 21 8 0 -3.415239 2.726724 -1.938263 22 8 0 -2.779681 0.607121 -2.112784 23 8 0 -1.899902 -1.423912 -1.946501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535810 0.000000 3 C 2.520582 2.579341 0.000000 4 C 1.548676 2.520540 1.535779 0.000000 5 H 1.121320 2.184039 3.296592 2.217692 0.000000 6 H 2.217716 3.296474 2.183992 1.121315 2.363863 7 C 2.468406 1.502642 2.392522 2.859075 3.445205 8 C 2.859062 2.392538 1.502662 2.468430 3.878956 9 H 3.501440 3.696993 1.118146 2.191865 4.215131 10 H 2.191924 1.118158 3.697004 3.501440 2.527239 11 C 2.903813 2.509791 1.536932 2.463291 3.306209 12 H 3.928661 3.266131 2.175034 3.445163 4.391220 13 H 3.291241 3.273417 2.182427 2.694008 3.385052 14 C 2.463218 1.536920 2.509784 2.903559 2.705810 15 H 3.445128 2.175080 3.266497 3.928630 3.720023 16 H 2.693483 2.182332 3.273048 3.290400 2.449329 17 H 3.877006 3.444862 2.254315 3.310218 4.926966 18 H 3.310117 2.254282 3.444851 3.876994 4.249232 19 C 2.413036 3.518514 2.546565 1.511189 3.167520 20 C 1.511133 2.546623 3.518397 2.413013 2.152044 21 O 3.624114 4.659065 3.210708 2.508196 4.331396 22 O 2.399389 3.523628 3.523475 2.399375 3.123521 23 O 2.508291 3.210905 4.658955 3.624135 2.883987 6 7 8 9 10 6 H 0.000000 7 C 3.878909 0.000000 8 C 3.445208 1.343846 0.000000 9 H 2.527193 3.354251 2.186664 0.000000 10 H 4.215052 2.186639 3.354259 4.814228 0.000000 11 C 2.705859 2.837494 2.449583 2.205483 3.494591 12 H 3.720244 3.247925 2.730600 2.517761 4.173705 13 H 2.449891 3.854649 3.428910 2.544421 4.193302 14 C 3.305763 2.449683 2.837657 3.494590 2.205470 15 H 4.390870 2.731143 3.248642 4.174130 2.517589 16 H 3.383904 3.428915 3.854586 4.192904 2.544519 17 H 4.249321 2.175117 1.093627 2.469492 4.331564 18 H 4.926905 1.093628 2.175110 4.331568 2.469428 19 C 2.152106 3.460493 2.983884 2.835252 4.363674 20 C 3.167588 2.983823 3.460310 4.363481 2.835441 21 O 2.883778 4.391849 3.653709 3.074235 5.543069 22 O 3.123578 3.536538 3.536424 4.060256 4.060552 23 O 4.331573 3.653582 4.391557 5.542843 3.074645 11 12 13 14 15 11 C 0.000000 12 H 1.119282 0.000000 13 H 1.119252 1.806927 0.000000 14 C 1.526317 2.183230 2.185039 0.000000 15 H 2.183242 2.302114 2.928409 1.119258 0.000000 16 H 2.185036 2.928757 2.307283 1.119268 1.806919 17 H 3.286299 3.293669 4.231918 3.849159 4.112123 18 H 3.849008 4.111349 4.896895 3.286475 3.294341 19 C 3.847108 4.698544 4.130763 4.276396 5.228633 20 C 4.276494 5.228410 4.726242 3.847045 4.698600 21 O 4.631144 5.349772 4.838545 5.309550 6.228530 22 O 4.673257 5.568572 5.069392 4.673211 5.568794 23 O 5.309764 6.228330 5.797547 4.631310 5.349986 16 17 18 19 20 16 H 0.000000 17 H 4.896850 0.000000 18 H 4.232090 2.630584 0.000000 19 C 4.725528 3.487766 4.263347 0.000000 20 C 4.130306 4.263190 3.487610 2.285230 0.000000 21 O 5.796644 3.846354 5.139906 1.219782 3.403786 22 O 5.068826 4.080937 4.081009 1.398026 1.398112 23 O 4.838508 5.139545 3.846048 3.403686 1.219795 21 22 23 21 O 0.000000 22 O 2.219708 0.000000 23 O 4.418607 2.219630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103002 0.774335 -0.751410 2 6 0 1.073967 1.289702 0.089932 3 6 0 1.073858 -1.289639 0.090224 4 6 0 -0.102954 -0.774341 -0.751321 5 1 0 -0.026897 1.181851 -1.793281 6 1 0 -0.026718 -1.182012 -1.793117 7 6 0 0.994034 0.672111 1.457457 8 6 0 0.993931 -0.671735 1.457630 9 1 0 1.064687 -2.407072 0.129062 10 1 0 1.064940 2.407156 0.128555 11 6 0 2.354172 -0.763256 -0.577517 12 1 0 3.241832 -1.150916 -0.016650 13 1 0 2.417200 -1.154055 -1.624430 14 6 0 2.354076 0.763060 -0.577969 15 1 0 3.241956 1.151198 -0.017829 16 1 0 2.416488 1.153228 -1.625173 17 1 0 0.947602 -1.314993 2.340858 18 1 0 0.947651 1.315591 2.340523 19 6 0 -1.453770 -1.142617 -0.182672 20 6 0 -1.453742 1.142613 -0.182732 21 8 0 -2.001884 -2.209371 0.039758 22 8 0 -2.205088 -0.000038 0.108036 23 8 0 -2.002048 2.209236 0.039924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074281 0.8808119 0.6588281 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 473.0977936646 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) = -0.160170809431 A.U. after 10 cycles Convg = 0.4512D-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 0.000025004 0.000014903 0.000036103 2 6 -0.000004753 -0.000023497 0.000007260 3 6 0.000007049 0.000011705 0.000010589 4 6 0.000012656 -0.000000217 0.000011597 5 1 0.000000053 0.000001354 -0.000010061 6 1 -0.000000577 -0.000004921 -0.000009898 7 6 0.000023737 -0.000092332 -0.000000805 8 6 -0.000037466 0.000088281 0.000015230 9 1 0.000003688 -0.000012423 0.000003487 10 1 -0.000010753 0.000017962 0.000004335 11 6 -0.000026309 0.000024060 -0.000019499 12 1 -0.000008020 0.000004665 0.000000594 13 1 -0.000005826 0.000004358 -0.000003195 14 6 -0.000017719 -0.000038222 -0.000011537 15 1 0.000007331 -0.000006771 -0.000004636 16 1 0.000005913 -0.000001433 -0.000001223 17 1 0.000002184 0.000020025 -0.000015799 18 1 0.000021036 -0.000011202 -0.000013263 19 6 0.000028335 -0.000008542 0.000038159 20 6 -0.000017182 0.000015998 -0.000049069 21 8 -0.000011690 0.000014177 -0.000011282 22 8 -0.000006584 -0.000025664 -0.000004738 23 8 0.000009891 0.000007738 0.000027651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092332 RMS 0.000022658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101754 RMS 0.000012261 Search for a local minimum. Step number 12 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 5 4 6 7 8 9 10 11 12 DE= -9.44D-07 DEPred=-1.04D-06 R= 9.04D-01 SS= 1.41D+00 RLast= 7.28D-03 DXNew= 2.7416D-01 2.1834D-02 Trust test= 9.04D-01 RLast= 7.28D-03 DXMaxT set to 1.63D-01 ITU= 1 1 -1 1 -1 0 0 -1 1 1 1 0 Eigenvalues --- 0.00362 0.00444 0.00458 0.00646 0.01054 Eigenvalues --- 0.01504 0.01753 0.02087 0.02654 0.03232 Eigenvalues --- 0.03482 0.03802 0.04514 0.04547 0.04618 Eigenvalues --- 0.04860 0.04894 0.05097 0.05129 0.05571 Eigenvalues --- 0.05682 0.06396 0.07604 0.07922 0.08041 Eigenvalues --- 0.08267 0.08598 0.08921 0.09318 0.10548 Eigenvalues --- 0.12298 0.14453 0.15998 0.16284 0.18555 Eigenvalues --- 0.19318 0.20138 0.22349 0.25078 0.25323 Eigenvalues --- 0.27106 0.27469 0.27557 0.27767 0.28728 Eigenvalues --- 0.29760 0.30848 0.31325 0.31428 0.31482 Eigenvalues --- 0.31564 0.31576 0.31581 0.31582 0.31596 Eigenvalues --- 0.33895 0.36756 0.37230 0.45029 0.47654 Eigenvalues --- 0.63382 0.86038 1.03225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.82296983D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89638 0.06529 0.02037 0.01486 0.00310 Iteration 1 RMS(Cart)= 0.00013208 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90226 -0.00002 0.00000 -0.00007 -0.00007 2.90219 R2 2.92657 -0.00001 -0.00003 -0.00001 -0.00005 2.92653 R3 2.11899 -0.00001 0.00000 -0.00002 -0.00002 2.11896 R4 2.85563 0.00001 0.00000 0.00003 0.00003 2.85566 R5 2.83958 0.00001 -0.00001 0.00005 0.00004 2.83962 R6 2.11301 -0.00002 -0.00001 -0.00005 -0.00006 2.11296 R7 2.90436 -0.00002 -0.00001 -0.00005 -0.00006 2.90430 R8 2.90220 -0.00001 -0.00001 -0.00002 -0.00003 2.90218 R9 2.83962 0.00000 -0.00001 0.00003 0.00002 2.83964 R10 2.11299 -0.00001 0.00000 -0.00003 -0.00004 2.11295 R11 2.90438 -0.00003 -0.00001 -0.00008 -0.00009 2.90429 R12 2.11898 -0.00001 0.00000 -0.00001 -0.00002 2.11896 R13 2.85573 -0.00001 0.00000 -0.00003 -0.00003 2.85571 R14 2.53950 0.00010 0.00006 0.00008 0.00015 2.53965 R15 2.06666 0.00003 0.00000 0.00005 0.00005 2.06671 R16 2.06665 0.00003 0.00000 0.00005 0.00005 2.06671 R17 2.11514 0.00000 0.00000 0.00000 -0.00001 2.11513 R18 2.11508 0.00000 0.00000 0.00001 0.00001 2.11509 R19 2.88432 0.00004 0.00001 0.00012 0.00012 2.88444 R20 2.11509 0.00001 0.00000 0.00003 0.00003 2.11512 R21 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 R22 2.30505 0.00002 -0.00001 0.00004 0.00003 2.30508 R23 2.64189 0.00002 -0.00005 0.00012 0.00007 2.64195 R24 2.64205 -0.00002 -0.00002 -0.00001 -0.00004 2.64201 R25 2.30508 -0.00002 -0.00001 -0.00001 -0.00002 2.30506 A1 1.91294 0.00001 0.00001 0.00003 0.00004 1.91298 A2 1.91244 0.00000 0.00000 0.00003 0.00002 1.91246 A3 1.97912 -0.00001 -0.00003 0.00000 -0.00002 1.97910 A4 1.94279 0.00000 0.00002 -0.00001 0.00001 1.94280 A5 1.81699 0.00000 0.00001 -0.00001 -0.00001 1.81699 A6 1.89838 0.00000 0.00000 -0.00005 -0.00005 1.89834 A7 1.89639 0.00001 -0.00001 0.00007 0.00006 1.89645 A8 1.92633 0.00001 0.00000 -0.00001 -0.00001 1.92632 A9 1.86006 -0.00002 -0.00001 -0.00005 -0.00007 1.85999 A10 1.95938 -0.00001 0.00002 0.00001 0.00003 1.95941 A11 1.87441 0.00001 0.00001 0.00000 0.00001 1.87441 A12 1.94355 0.00000 0.00000 -0.00001 -0.00001 1.94354 A13 1.89643 0.00001 0.00000 0.00007 0.00007 1.89650 A14 1.92630 0.00001 -0.00001 0.00002 0.00000 1.92630 A15 1.86016 -0.00002 -0.00002 -0.00009 -0.00011 1.86005 A16 1.95940 -0.00001 0.00002 -0.00001 0.00002 1.95942 A17 1.87427 0.00001 0.00000 0.00004 0.00004 1.87430 A18 1.94356 0.00000 0.00001 -0.00003 -0.00002 1.94354 A19 1.91302 0.00001 0.00002 -0.00001 0.00001 1.91303 A20 1.94283 0.00000 0.00002 -0.00005 -0.00003 1.94280 A21 1.81697 0.00000 -0.00001 0.00000 -0.00001 1.81696 A22 1.91242 0.00000 -0.00002 0.00006 0.00004 1.91246 A23 1.97903 0.00000 -0.00001 0.00005 0.00003 1.97906 A24 1.89841 0.00000 0.00001 -0.00006 -0.00005 1.89835 A25 1.99448 -0.00001 0.00000 -0.00003 -0.00004 1.99445 A26 2.08896 0.00000 0.00001 0.00002 0.00002 2.08898 A27 2.19973 0.00001 0.00000 0.00001 0.00001 2.19974 A28 1.99444 -0.00001 0.00000 -0.00001 -0.00001 1.99443 A29 2.08898 0.00000 0.00000 0.00000 0.00001 2.08899 A30 2.19975 0.00001 0.00000 0.00001 0.00001 2.19975 A31 1.90109 -0.00001 -0.00002 -0.00001 -0.00003 1.90106 A32 1.91103 0.00000 -0.00001 -0.00005 -0.00006 1.91098 A33 1.92044 0.00000 0.00001 -0.00001 -0.00001 1.92044 A34 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A35 1.92468 0.00001 0.00001 0.00006 0.00007 1.92475 A36 1.92718 0.00000 0.00001 0.00003 0.00004 1.92722 A37 1.92046 0.00000 0.00001 -0.00001 0.00000 1.92046 A38 1.90119 -0.00001 -0.00001 -0.00005 -0.00006 1.90113 A39 1.91090 0.00000 -0.00002 0.00003 0.00001 1.91091 A40 1.92472 0.00001 0.00001 0.00003 0.00004 1.92477 A41 1.92716 0.00000 0.00001 0.00002 0.00003 1.92719 A42 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87873 A43 2.32322 0.00000 -0.00004 0.00004 0.00000 2.32322 A44 1.93848 0.00001 0.00001 0.00003 0.00004 1.93852 A45 2.02121 -0.00001 0.00003 -0.00007 -0.00004 2.02117 A46 1.93847 0.00001 -0.00001 0.00005 0.00004 1.93851 A47 2.32347 -0.00003 0.00004 -0.00020 -0.00016 2.32332 A48 2.02098 0.00002 -0.00004 0.00015 0.00012 2.02109 A49 1.91335 -0.00001 0.00001 -0.00008 -0.00007 1.91328 D1 -0.95110 0.00000 -0.00003 0.00011 0.00008 -0.95103 D2 -3.10657 0.00000 -0.00005 0.00006 0.00001 -3.10656 D3 1.06385 0.00000 -0.00003 0.00011 0.00008 1.06393 D4 -3.08777 0.00000 -0.00006 0.00008 0.00002 -3.08775 D5 1.03994 -0.00001 -0.00007 0.00003 -0.00004 1.03990 D6 -1.07282 0.00000 -0.00006 0.00008 0.00002 -1.07280 D7 1.07081 0.00000 -0.00004 0.00012 0.00008 1.07089 D8 -1.08466 0.00000 -0.00005 0.00007 0.00002 -1.08464 D9 3.08577 0.00000 -0.00004 0.00012 0.00008 3.08585 D10 0.00016 0.00000 0.00005 -0.00014 -0.00009 0.00006 D11 -2.11839 0.00000 0.00004 -0.00018 -0.00013 -2.11852 D12 2.12253 0.00000 0.00003 -0.00008 -0.00005 2.12248 D13 2.11865 0.00000 0.00006 -0.00009 -0.00003 2.11862 D14 0.00010 0.00000 0.00005 -0.00012 -0.00007 0.00003 D15 -2.04216 0.00000 0.00004 -0.00003 0.00001 -2.04215 D16 -2.12231 0.00000 0.00007 -0.00015 -0.00008 -2.12239 D17 2.04233 0.00000 0.00006 -0.00019 -0.00012 2.04221 D18 0.00007 0.00000 0.00005 -0.00010 -0.00004 0.00003 D19 -2.09603 -0.00001 -0.00004 -0.00012 -0.00016 -2.09619 D20 1.07210 0.00000 0.00010 -0.00010 0.00000 1.07210 D21 -0.01812 0.00000 -0.00004 -0.00009 -0.00013 -0.01825 D22 -3.13318 0.00001 0.00010 -0.00007 0.00003 -3.13315 D23 2.05472 -0.00001 -0.00001 -0.00013 -0.00014 2.05458 D24 -1.06034 0.00000 0.00012 -0.00011 0.00002 -1.06032 D25 0.99943 -0.00001 -0.00002 0.00004 0.00003 0.99946 D26 -2.14758 -0.00001 -0.00008 -0.00029 -0.00037 -2.14795 D27 3.13499 0.00000 -0.00002 0.00009 0.00007 3.13506 D28 -0.01203 0.00000 -0.00008 -0.00024 -0.00032 -0.01235 D29 -1.00620 0.00000 0.00000 0.00007 0.00008 -1.00613 D30 2.12997 0.00000 -0.00006 -0.00026 -0.00032 2.12965 D31 -1.06905 0.00000 -0.00002 0.00012 0.00010 -1.06895 D32 3.10226 0.00000 -0.00003 0.00012 0.00009 3.10235 D33 1.05203 0.00000 -0.00002 0.00016 0.00015 1.05218 D34 0.96065 0.00001 -0.00004 0.00017 0.00014 0.96079 D35 -1.15122 0.00000 -0.00005 0.00017 0.00012 -1.15110 D36 3.08174 0.00001 -0.00003 0.00021 0.00018 3.08192 D37 3.11241 0.00001 -0.00001 0.00017 0.00017 3.11257 D38 1.00053 0.00000 -0.00002 0.00017 0.00015 1.00068 D39 -1.04970 0.00001 0.00000 0.00021 0.00021 -1.04949 D40 0.95089 0.00000 -0.00003 0.00005 0.00002 0.95090 D41 3.08764 0.00000 -0.00001 0.00002 0.00001 3.08766 D42 -1.07099 0.00000 -0.00002 0.00002 0.00000 -1.07099 D43 3.10639 0.00000 -0.00002 0.00010 0.00008 3.10647 D44 -1.04004 0.00000 0.00001 0.00007 0.00008 -1.03996 D45 1.08451 0.00000 0.00000 0.00007 0.00007 1.08458 D46 -1.06397 0.00000 -0.00002 0.00002 -0.00001 -1.06398 D47 1.07278 0.00000 0.00001 -0.00002 -0.00001 1.07277 D48 -3.08585 0.00000 -0.00001 -0.00001 -0.00002 -3.08588 D49 -0.99946 0.00001 0.00000 0.00015 0.00015 -0.99930 D50 2.14778 0.00001 0.00007 -0.00012 -0.00004 2.14774 D51 -3.13501 0.00000 0.00001 0.00009 0.00009 -3.13492 D52 0.01222 0.00000 0.00008 -0.00018 -0.00011 0.01212 D53 1.00624 0.00000 -0.00002 0.00010 0.00008 1.00632 D54 -2.12971 -0.00001 0.00005 -0.00017 -0.00012 -2.12983 D55 -3.10291 0.00001 -0.00004 0.00025 0.00022 -3.10270 D56 -1.05266 0.00000 -0.00005 0.00020 0.00015 -1.05252 D57 1.06852 0.00000 -0.00004 0.00019 0.00015 1.06868 D58 1.15054 0.00000 -0.00003 0.00020 0.00017 1.15071 D59 -3.08239 -0.00001 -0.00004 0.00014 0.00010 -3.08229 D60 -0.96121 -0.00001 -0.00003 0.00014 0.00011 -0.96110 D61 -1.00115 0.00000 -0.00006 0.00020 0.00014 -1.00102 D62 1.04910 0.00000 -0.00007 0.00014 0.00007 1.04917 D63 -3.11290 -0.00001 -0.00006 0.00014 0.00007 -3.11283 D64 3.13293 0.00000 0.00007 0.00016 0.00023 3.13316 D65 0.01800 0.00000 -0.00006 0.00026 0.00020 0.01820 D66 -1.07233 0.00000 0.00008 0.00018 0.00026 -1.07207 D67 2.09593 0.00001 -0.00005 0.00028 0.00023 2.09616 D68 1.06004 0.00000 0.00005 0.00025 0.00030 1.06034 D69 -2.05489 0.00000 -0.00008 0.00034 0.00027 -2.05462 D70 0.00006 0.00000 0.00002 -0.00017 -0.00014 -0.00008 D71 3.13559 0.00000 -0.00005 0.00012 0.00007 3.13566 D72 -3.13570 0.00000 0.00009 0.00019 0.00028 -3.13543 D73 -0.00017 0.00000 0.00001 0.00048 0.00049 0.00032 D74 0.00038 0.00000 0.00005 -0.00024 -0.00019 0.00019 D75 2.09807 0.00000 0.00005 -0.00029 -0.00024 2.09784 D76 -2.11098 0.00000 0.00006 -0.00028 -0.00022 -2.11120 D77 -2.09716 0.00000 0.00006 -0.00026 -0.00020 -2.09736 D78 0.00054 0.00000 0.00006 -0.00031 -0.00024 0.00029 D79 2.07467 0.00000 0.00007 -0.00030 -0.00023 2.07444 D80 2.11190 0.00000 0.00005 -0.00029 -0.00024 2.11166 D81 -2.07359 -0.00001 0.00005 -0.00034 -0.00029 -2.07388 D82 0.00054 0.00000 0.00006 -0.00033 -0.00027 0.00027 D83 -0.03038 0.00000 0.00003 -0.00033 -0.00029 -0.03067 D84 3.13284 0.00000 -0.00007 -0.00025 -0.00032 3.13252 D85 0.03043 0.00000 0.00001 0.00026 0.00026 0.03069 D86 -3.13267 -0.00001 -0.00010 0.00024 0.00013 -3.13254 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.849737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1213 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5026 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1182 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5369 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5358 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5027 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5369 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1213 -DE/DX = 0.0 ! ! R13 R(4,19) 1.5112 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3438 -DE/DX = 0.0001 ! ! R15 R(7,18) 1.0936 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0936 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1193 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1193 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5263 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1193 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1193 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = 0.0 ! ! R23 R(19,22) 1.398 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3981 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5747 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.3952 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.3139 -DE/DX = 0.0 ! ! A5 A(4,1,20) 104.1059 -DE/DX = 0.0 ! ! A6 A(5,1,20) 108.7693 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.6552 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.3706 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.5736 -DE/DX = 0.0 ! ! A10 A(7,2,10) 112.2643 -DE/DX = 0.0 ! ! A11 A(7,2,14) 107.3955 -DE/DX = 0.0 ! ! A12 A(10,2,14) 111.3571 -DE/DX = 0.0 ! ! A13 A(4,3,8) 108.6573 -DE/DX = 0.0 ! ! A14 A(4,3,9) 110.3689 -DE/DX = 0.0 ! ! A15 A(4,3,11) 106.5792 -DE/DX = 0.0 ! ! A16 A(8,3,9) 112.2656 -DE/DX = 0.0 ! ! A17 A(8,3,11) 107.3875 -DE/DX = 0.0 ! ! A18 A(9,3,11) 111.358 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.608 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.3161 -DE/DX = 0.0 ! ! A21 A(1,4,19) 104.1047 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.5736 -DE/DX = 0.0 ! ! A23 A(3,4,19) 113.3898 -DE/DX = 0.0 ! ! A24 A(6,4,19) 108.7706 -DE/DX = 0.0 ! ! A25 A(2,7,8) 114.2755 -DE/DX = 0.0 ! ! A26 A(2,7,18) 119.6885 -DE/DX = 0.0 ! ! A27 A(8,7,18) 126.0352 -DE/DX = 0.0 ! ! A28 A(3,8,7) 114.273 -DE/DX = 0.0 ! ! A29 A(3,8,17) 119.69 -DE/DX = 0.0 ! ! A30 A(7,8,17) 126.0361 -DE/DX = 0.0 ! ! A31 A(3,11,12) 108.9243 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.4941 -DE/DX = 0.0 ! ! A33 A(3,11,14) 110.0333 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.6451 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.2761 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.4192 -DE/DX = 0.0 ! ! A37 A(2,14,11) 110.0344 -DE/DX = 0.0 ! ! A38 A(2,14,15) 108.9299 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.4866 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.2785 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.418 -DE/DX = 0.0 ! ! A42 A(15,14,16) 107.6448 -DE/DX = 0.0 ! ! A43 A(4,19,21) 133.1107 -DE/DX = 0.0 ! ! A44 A(4,19,22) 111.0669 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.807 -DE/DX = 0.0 ! ! A46 A(1,20,22) 111.0662 -DE/DX = 0.0 ! ! A47 A(1,20,23) 133.1252 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.7934 -DE/DX = 0.0 ! ! A49 A(19,22,20) 109.627 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -54.4943 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -177.9935 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 60.9542 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -176.9165 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 59.5844 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -61.468 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) 61.353 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) -62.1462 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) 176.8014 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0089 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.3746 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 121.6123 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.3896 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.006 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -117.0071 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) -121.5993 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 117.0172 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0041 -DE/DX = 0.0 ! ! D19 D(2,1,20,22) -120.0934 -DE/DX = 0.0 ! ! D20 D(2,1,20,23) 61.4267 -DE/DX = 0.0 ! ! D21 D(4,1,20,22) -1.0383 -DE/DX = 0.0 ! ! D22 D(4,1,20,23) -179.5182 -DE/DX = 0.0 ! ! D23 D(5,1,20,22) 117.727 -DE/DX = 0.0 ! ! D24 D(5,1,20,23) -60.7529 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) 57.2634 -DE/DX = 0.0 ! ! D26 D(1,2,7,18) -123.0473 -DE/DX = 0.0 ! ! D27 D(10,2,7,8) 179.6215 -DE/DX = 0.0 ! ! D28 D(10,2,7,18) -0.6892 -DE/DX = 0.0 ! ! D29 D(14,2,7,8) -57.6512 -DE/DX = 0.0 ! ! D30 D(14,2,7,18) 122.0382 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) -61.2523 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) 177.7463 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 60.2769 -DE/DX = 0.0 ! ! D34 D(7,2,14,11) 55.0414 -DE/DX = 0.0 ! ! D35 D(7,2,14,15) -65.96 -DE/DX = 0.0 ! ! D36 D(7,2,14,16) 176.5706 -DE/DX = 0.0 ! ! D37 D(10,2,14,11) 178.3277 -DE/DX = 0.0 ! ! D38 D(10,2,14,15) 57.3263 -DE/DX = 0.0 ! ! D39 D(10,2,14,16) -60.1432 -DE/DX = 0.0 ! ! D40 D(8,3,4,1) 54.4819 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 176.9089 -DE/DX = 0.0 ! ! D42 D(8,3,4,19) -61.3634 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) 177.983 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) -59.5899 -DE/DX = 0.0 ! ! D45 D(9,3,4,19) 62.1378 -DE/DX = 0.0 ! ! D46 D(11,3,4,1) -60.9612 -DE/DX = 0.0 ! ! D47 D(11,3,4,6) 61.4659 -DE/DX = 0.0 ! ! D48 D(11,3,4,19) -176.8064 -DE/DX = 0.0 ! ! D49 D(4,3,8,7) -57.2646 -DE/DX = 0.0 ! ! D50 D(4,3,8,17) 123.0587 -DE/DX = 0.0 ! ! D51 D(9,3,8,7) -179.6229 -DE/DX = 0.0 ! ! D52 D(9,3,8,17) 0.7004 -DE/DX = 0.0 ! ! D53 D(11,3,8,7) 57.6533 -DE/DX = 0.0 ! ! D54 D(11,3,8,17) -122.0234 -DE/DX = 0.0 ! ! D55 D(4,3,11,12) -177.7838 -DE/DX = 0.0 ! ! D56 D(4,3,11,13) -60.313 -DE/DX = 0.0 ! ! D57 D(4,3,11,14) 61.2219 -DE/DX = 0.0 ! ! D58 D(8,3,11,12) 65.9212 -DE/DX = 0.0 ! ! D59 D(8,3,11,13) -176.608 -DE/DX = 0.0 ! ! D60 D(8,3,11,14) -55.0732 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -57.3619 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 60.1089 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) -178.3563 -DE/DX = 0.0 ! ! D64 D(1,4,19,21) 179.5036 -DE/DX = 0.0 ! ! D65 D(1,4,19,22) 1.0313 -DE/DX = 0.0 ! ! D66 D(3,4,19,21) -61.4397 -DE/DX = 0.0 ! ! D67 D(3,4,19,22) 120.088 -DE/DX = 0.0 ! ! D68 D(6,4,19,21) 60.7356 -DE/DX = 0.0 ! ! D69 D(6,4,19,22) -117.7366 -DE/DX = 0.0 ! ! D70 D(2,7,8,3) 0.0037 -DE/DX = 0.0 ! ! D71 D(2,7,8,17) 179.6563 -DE/DX = 0.0 ! ! D72 D(18,7,8,3) -179.6626 -DE/DX = 0.0 ! ! D73 D(18,7,8,17) -0.0099 -DE/DX = 0.0 ! ! D74 D(3,11,14,2) 0.0216 -DE/DX = 0.0 ! ! D75 D(3,11,14,15) 120.2107 -DE/DX = 0.0 ! ! D76 D(3,11,14,16) -120.9504 -DE/DX = 0.0 ! ! D77 D(12,11,14,2) -120.1584 -DE/DX = 0.0 ! ! D78 D(12,11,14,15) 0.0307 -DE/DX = 0.0 ! ! D79 D(12,11,14,16) 118.8697 -DE/DX = 0.0 ! ! D80 D(13,11,14,2) 121.003 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) -118.8079 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) 0.0311 -DE/DX = 0.0 ! ! D83 D(4,19,22,20) -1.7404 -DE/DX = 0.0 ! ! D84 D(21,19,22,20) 179.4984 -DE/DX = 0.0 ! ! D85 D(1,20,22,19) 1.7432 -DE/DX = 0.0 ! ! D86 D(23,20,22,19) -179.489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331205 0.307939 -0.223479 2 6 0 0.204108 0.319906 -0.260633 3 6 0 -0.680416 2.742838 -0.256261 4 6 0 -1.862246 1.762719 -0.220719 5 1 0 -1.680732 -0.255245 0.680962 6 1 0 -2.491201 1.965334 0.685211 7 6 0 0.650051 1.142452 -1.436426 8 6 0 0.189185 2.404799 -1.434191 9 1 0 -1.050333 3.797431 -0.291532 10 1 0 0.600654 -0.724844 -0.299696 11 6 0 0.144621 2.481237 1.013793 12 1 0 0.997510 3.205246 1.048161 13 1 0 -0.491518 2.663273 1.916519 14 6 0 0.667764 1.047375 1.011348 15 1 0 1.786504 1.042561 1.045034 16 1 0 0.298828 0.495580 1.912553 17 1 0 0.397509 3.167106 -2.190172 18 1 0 1.299539 0.696015 -2.194635 19 6 0 -2.740075 1.836650 -1.448580 20 6 0 -1.956357 -0.309986 -1.452656 21 8 0 -3.415239 2.726724 -1.938263 22 8 0 -2.779681 0.607121 -2.112784 23 8 0 -1.899902 -1.423912 -1.946501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535810 0.000000 3 C 2.520582 2.579341 0.000000 4 C 1.548676 2.520540 1.535779 0.000000 5 H 1.121320 2.184039 3.296592 2.217692 0.000000 6 H 2.217716 3.296474 2.183992 1.121315 2.363863 7 C 2.468406 1.502642 2.392522 2.859075 3.445205 8 C 2.859062 2.392538 1.502662 2.468430 3.878956 9 H 3.501440 3.696993 1.118146 2.191865 4.215131 10 H 2.191924 1.118158 3.697004 3.501440 2.527239 11 C 2.903813 2.509791 1.536932 2.463291 3.306209 12 H 3.928661 3.266131 2.175034 3.445163 4.391220 13 H 3.291241 3.273417 2.182427 2.694008 3.385052 14 C 2.463218 1.536920 2.509784 2.903559 2.705810 15 H 3.445128 2.175080 3.266497 3.928630 3.720023 16 H 2.693483 2.182332 3.273048 3.290400 2.449329 17 H 3.877006 3.444862 2.254315 3.310218 4.926966 18 H 3.310117 2.254282 3.444851 3.876994 4.249232 19 C 2.413036 3.518514 2.546565 1.511189 3.167520 20 C 1.511133 2.546623 3.518397 2.413013 2.152044 21 O 3.624114 4.659065 3.210708 2.508196 4.331396 22 O 2.399389 3.523628 3.523475 2.399375 3.123521 23 O 2.508291 3.210905 4.658955 3.624135 2.883987 6 7 8 9 10 6 H 0.000000 7 C 3.878909 0.000000 8 C 3.445208 1.343846 0.000000 9 H 2.527193 3.354251 2.186664 0.000000 10 H 4.215052 2.186639 3.354259 4.814228 0.000000 11 C 2.705859 2.837494 2.449583 2.205483 3.494591 12 H 3.720244 3.247925 2.730600 2.517761 4.173705 13 H 2.449891 3.854649 3.428910 2.544421 4.193302 14 C 3.305763 2.449683 2.837657 3.494590 2.205470 15 H 4.390870 2.731143 3.248642 4.174130 2.517589 16 H 3.383904 3.428915 3.854586 4.192904 2.544519 17 H 4.249321 2.175117 1.093627 2.469492 4.331564 18 H 4.926905 1.093628 2.175110 4.331568 2.469428 19 C 2.152106 3.460493 2.983884 2.835252 4.363674 20 C 3.167588 2.983823 3.460310 4.363481 2.835441 21 O 2.883778 4.391849 3.653709 3.074235 5.543069 22 O 3.123578 3.536538 3.536424 4.060256 4.060552 23 O 4.331573 3.653582 4.391557 5.542843 3.074645 11 12 13 14 15 11 C 0.000000 12 H 1.119282 0.000000 13 H 1.119252 1.806927 0.000000 14 C 1.526317 2.183230 2.185039 0.000000 15 H 2.183242 2.302114 2.928409 1.119258 0.000000 16 H 2.185036 2.928757 2.307283 1.119268 1.806919 17 H 3.286299 3.293669 4.231918 3.849159 4.112123 18 H 3.849008 4.111349 4.896895 3.286475 3.294341 19 C 3.847108 4.698544 4.130763 4.276396 5.228633 20 C 4.276494 5.228410 4.726242 3.847045 4.698600 21 O 4.631144 5.349772 4.838545 5.309550 6.228530 22 O 4.673257 5.568572 5.069392 4.673211 5.568794 23 O 5.309764 6.228330 5.797547 4.631310 5.349986 16 17 18 19 20 16 H 0.000000 17 H 4.896850 0.000000 18 H 4.232090 2.630584 0.000000 19 C 4.725528 3.487766 4.263347 0.000000 20 C 4.130306 4.263190 3.487610 2.285230 0.000000 21 O 5.796644 3.846354 5.139906 1.219782 3.403786 22 O 5.068826 4.080937 4.081009 1.398026 1.398112 23 O 4.838508 5.139545 3.846048 3.403686 1.219795 21 22 23 21 O 0.000000 22 O 2.219708 0.000000 23 O 4.418607 2.219630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103002 0.774335 -0.751410 2 6 0 1.073967 1.289702 0.089932 3 6 0 1.073858 -1.289639 0.090224 4 6 0 -0.102954 -0.774341 -0.751321 5 1 0 -0.026897 1.181851 -1.793281 6 1 0 -0.026718 -1.182012 -1.793117 7 6 0 0.994034 0.672111 1.457457 8 6 0 0.993931 -0.671735 1.457630 9 1 0 1.064687 -2.407072 0.129062 10 1 0 1.064940 2.407156 0.128555 11 6 0 2.354172 -0.763256 -0.577517 12 1 0 3.241832 -1.150916 -0.016650 13 1 0 2.417200 -1.154055 -1.624430 14 6 0 2.354076 0.763060 -0.577969 15 1 0 3.241956 1.151198 -0.017829 16 1 0 2.416488 1.153228 -1.625173 17 1 0 0.947602 -1.314993 2.340858 18 1 0 0.947651 1.315591 2.340523 19 6 0 -1.453770 -1.142617 -0.182672 20 6 0 -1.453742 1.142613 -0.182732 21 8 0 -2.001884 -2.209371 0.039758 22 8 0 -2.205088 -0.000038 0.108036 23 8 0 -2.002048 2.209236 0.039924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074281 0.8808119 0.6588281 ********************************************************************** 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 -- -1.59076 -1.48408 -1.45152 -1.37191 -1.21485 Alpha occ. eigenvalues -- -1.21125 -1.18018 -0.97682 -0.89921 -0.86080 Alpha occ. eigenvalues -- -0.84861 -0.79906 -0.69271 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60255 -0.58586 -0.56478 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53323 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42098 -0.38709 Alpha virt. eigenvalues -- 0.01077 0.01957 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14447 0.14622 0.15557 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137582 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067357 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137609 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859783 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859783 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 4.167237 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167223 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876657 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.876665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155989 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902581 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 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 C 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 H 0.913098 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155986 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902574 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849086 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 3.692913 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692907 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254975 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.245517 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254938 Mulliken atomic charges: 1 1 C -0.137582 2 C -0.067342 3 C -0.067357 4 C -0.137609 5 H 0.140217 6 H 0.140217 7 C -0.167237 8 C -0.167223 9 H 0.123343 10 H 0.123335 11 C -0.155989 12 H 0.097419 13 H 0.086902 14 C -0.155986 15 H 0.097426 16 H 0.086885 17 H 0.150918 18 H 0.150914 19 C 0.307087 20 C 0.307093 21 O -0.254975 22 O -0.245517 23 O -0.254938 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002635 2 C 0.055993 3 C 0.055986 4 C 0.002608 7 C -0.016323 8 C -0.016304 11 C 0.028332 14 C 0.028324 19 C 0.307087 20 C 0.307093 21 O -0.254975 22 O -0.245517 23 O -0.254938 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2982 Y= 0.0007 Z= -1.7632 Tot= 5.5839 N-N= 4.730977936646D+02 E-N=-8.478801915399D+02 KE=-4.736017037630D+01 1|1|UNPC-CHWS-274|FOpt|RAM1|ZDO|C10H10O3|CIF110|14-Mar-2013|0||# opt f req am1 geom=connectivity||Endo adduct optim freq||0,1|C,-1.3312054406 ,0.3079385879,-0.2234787745|C,0.2041082414,0.3199063275,-0.2606334664| C,-0.680415996,2.7428378419,-0.2562614689|C,-1.8622458353,1.7627191256 ,-0.2207191711|H,-1.6807319254,-0.2552448383,0.6809624557|H,-2.4912005 072,1.965334186,0.68521103|C,0.6500508712,1.1424524192,-1.4364257498|C ,0.1891846386,2.4047991385,-1.4341912111|H,-1.0503327107,3.7974313274, -0.291531974|H,0.6006539052,-0.7248436719,-0.2996956996|C,0.1446207419 ,2.4812366504,1.0137929156|H,0.9975101913,3.2052460891,1.0481606882|H, -0.4915182283,2.6632733769,1.9165191531|C,0.6677636208,1.0473754969,1. 0113477626|H,1.7865039877,1.0425606715,1.0450335301|H,0.2988283378,0.4 955802911,1.9125528642|H,0.3975091275,3.1671064025,-2.1901724287|H,1.2 995388461,0.6960148589,-2.1946350286|C,-2.7400749451,1.8366496965,-1.4 485797737|C,-1.956356613,-0.3099859498,-1.4526562332|O,-3.4152385174,2 .7267238587,-1.9382632879|O,-2.7796811488,0.6071214461,-2.1127839013|O ,-1.8999021219,-1.4239117828,-1.9465006307||Version=EM64W-G09RevC.01|S tate=1-A|HF=-0.1601708|RMSD=4.512e-009|RMSF=2.266e-005|Dipole=1.256555 6,0.4551201,1.7436147|PG=C01 [X(C10H10O3)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:33:36 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\endo_adduct_optim_freq.chk ---------------------- Endo adduct optim freq ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3312054406,0.3079385879,-0.2234787745 C,0,0.2041082414,0.3199063275,-0.2606334664 C,0,-0.680415996,2.7428378419,-0.2562614689 C,0,-1.8622458353,1.7627191256,-0.2207191711 H,0,-1.6807319254,-0.2552448383,0.6809624557 H,0,-2.4912005072,1.965334186,0.68521103 C,0,0.6500508712,1.1424524192,-1.4364257498 C,0,0.1891846386,2.4047991385,-1.4341912111 H,0,-1.0503327107,3.7974313274,-0.291531974 H,0,0.6006539052,-0.7248436719,-0.2996956996 C,0,0.1446207419,2.4812366504,1.0137929156 H,0,0.9975101913,3.2052460891,1.0481606882 H,0,-0.4915182283,2.6632733769,1.9165191531 C,0,0.6677636208,1.0473754969,1.0113477626 H,0,1.7865039877,1.0425606715,1.0450335301 H,0,0.2988283378,0.4955802911,1.9125528642 H,0,0.3975091275,3.1671064025,-2.1901724287 H,0,1.2995388461,0.6960148589,-2.1946350286 C,0,-2.7400749451,1.8366496965,-1.4485797737 C,0,-1.956356613,-0.3099859498,-1.4526562332 O,0,-3.4152385174,2.7267238587,-1.9382632879 O,0,-2.7796811488,0.6071214461,-2.1127839013 O,0,-1.8999021219,-1.4239117828,-1.9465006307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5487 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1213 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5026 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1182 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5369 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5358 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5027 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1181 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5369 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1213 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.5112 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3438 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(8,17) 1.0936 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5263 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1193 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.398 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3981 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.6037 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5747 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 113.3952 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.3139 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 104.1059 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 108.7693 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.6552 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 110.3706 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 106.5736 calculate D2E/DX2 analytically ! ! A10 A(7,2,10) 112.2643 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 107.3955 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 111.3571 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 108.6573 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 110.3689 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 106.5792 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 112.2656 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 107.3875 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 111.358 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.608 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.3161 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 104.1047 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.5736 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 113.3898 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 108.7706 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 114.2755 calculate D2E/DX2 analytically ! ! A26 A(2,7,18) 119.6885 calculate D2E/DX2 analytically ! ! A27 A(8,7,18) 126.0352 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 114.273 calculate D2E/DX2 analytically ! ! A29 A(3,8,17) 119.69 calculate D2E/DX2 analytically ! ! A30 A(7,8,17) 126.0361 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 108.9243 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.4941 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 110.0333 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 107.6451 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.2761 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.4192 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 110.0344 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 108.9299 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.4866 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.2785 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.418 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 107.6448 calculate D2E/DX2 analytically ! ! A43 A(4,19,21) 133.1107 calculate D2E/DX2 analytically ! ! A44 A(4,19,22) 111.0669 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 115.807 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 111.0662 calculate D2E/DX2 analytically ! ! A47 A(1,20,23) 133.1252 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.7934 calculate D2E/DX2 analytically ! ! A49 A(19,22,20) 109.627 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -54.4943 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -177.9935 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 60.9542 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -176.9165 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 59.5844 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -61.468 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) 61.353 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,10) -62.1462 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,14) 176.8014 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0089 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -121.3746 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) 121.6123 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 121.3896 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.006 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) -117.0071 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) -121.5993 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) 117.0172 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0041 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,22) -120.0934 calculate D2E/DX2 analytically ! ! D20 D(2,1,20,23) 61.4267 calculate D2E/DX2 analytically ! ! D21 D(4,1,20,22) -1.0383 calculate D2E/DX2 analytically ! ! D22 D(4,1,20,23) -179.5182 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,22) 117.727 calculate D2E/DX2 analytically ! ! D24 D(5,1,20,23) -60.7529 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) 57.2634 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,18) -123.0473 calculate D2E/DX2 analytically ! ! D27 D(10,2,7,8) 179.6215 calculate D2E/DX2 analytically ! ! D28 D(10,2,7,18) -0.6892 calculate D2E/DX2 analytically ! ! D29 D(14,2,7,8) -57.6512 calculate D2E/DX2 analytically ! ! D30 D(14,2,7,18) 122.0382 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,11) -61.2523 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) 177.7463 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,16) 60.2769 calculate D2E/DX2 analytically ! ! D34 D(7,2,14,11) 55.0414 calculate D2E/DX2 analytically ! ! D35 D(7,2,14,15) -65.96 calculate D2E/DX2 analytically ! ! D36 D(7,2,14,16) 176.5706 calculate D2E/DX2 analytically ! ! D37 D(10,2,14,11) 178.3277 calculate D2E/DX2 analytically ! ! D38 D(10,2,14,15) 57.3263 calculate D2E/DX2 analytically ! ! D39 D(10,2,14,16) -60.1432 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,1) 54.4819 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) 176.9089 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,19) -61.3634 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) 177.983 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) -59.5899 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,19) 62.1378 calculate D2E/DX2 analytically ! ! D46 D(11,3,4,1) -60.9612 calculate D2E/DX2 analytically ! ! D47 D(11,3,4,6) 61.4659 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,19) -176.8064 calculate D2E/DX2 analytically ! ! D49 D(4,3,8,7) -57.2646 calculate D2E/DX2 analytically ! ! D50 D(4,3,8,17) 123.0587 calculate D2E/DX2 analytically ! ! D51 D(9,3,8,7) -179.6229 calculate D2E/DX2 analytically ! ! D52 D(9,3,8,17) 0.7004 calculate D2E/DX2 analytically ! ! D53 D(11,3,8,7) 57.6533 calculate D2E/DX2 analytically ! ! D54 D(11,3,8,17) -122.0234 calculate D2E/DX2 analytically ! ! D55 D(4,3,11,12) -177.7838 calculate D2E/DX2 analytically ! ! D56 D(4,3,11,13) -60.313 calculate D2E/DX2 analytically ! ! D57 D(4,3,11,14) 61.2219 calculate D2E/DX2 analytically ! ! D58 D(8,3,11,12) 65.9212 calculate D2E/DX2 analytically ! ! D59 D(8,3,11,13) -176.608 calculate D2E/DX2 analytically ! ! D60 D(8,3,11,14) -55.0732 calculate D2E/DX2 analytically ! ! D61 D(9,3,11,12) -57.3619 calculate D2E/DX2 analytically ! ! D62 D(9,3,11,13) 60.1089 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,14) -178.3563 calculate D2E/DX2 analytically ! ! D64 D(1,4,19,21) 179.5036 calculate D2E/DX2 analytically ! ! D65 D(1,4,19,22) 1.0313 calculate D2E/DX2 analytically ! ! D66 D(3,4,19,21) -61.4397 calculate D2E/DX2 analytically ! ! D67 D(3,4,19,22) 120.088 calculate D2E/DX2 analytically ! ! D68 D(6,4,19,21) 60.7356 calculate D2E/DX2 analytically ! ! D69 D(6,4,19,22) -117.7366 calculate D2E/DX2 analytically ! ! D70 D(2,7,8,3) 0.0037 calculate D2E/DX2 analytically ! ! D71 D(2,7,8,17) 179.6563 calculate D2E/DX2 analytically ! ! D72 D(18,7,8,3) -179.6626 calculate D2E/DX2 analytically ! ! D73 D(18,7,8,17) -0.0099 calculate D2E/DX2 analytically ! ! D74 D(3,11,14,2) 0.0216 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,15) 120.2107 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,16) -120.9504 calculate D2E/DX2 analytically ! ! D77 D(12,11,14,2) -120.1584 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,15) 0.0307 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,16) 118.8697 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,2) 121.003 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,15) -118.8079 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,16) 0.0311 calculate D2E/DX2 analytically ! ! D83 D(4,19,22,20) -1.7404 calculate D2E/DX2 analytically ! ! D84 D(21,19,22,20) 179.4984 calculate D2E/DX2 analytically ! ! D85 D(1,20,22,19) 1.7432 calculate D2E/DX2 analytically ! ! D86 D(23,20,22,19) -179.489 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 -1.331205 0.307939 -0.223479 2 6 0 0.204108 0.319906 -0.260633 3 6 0 -0.680416 2.742838 -0.256261 4 6 0 -1.862246 1.762719 -0.220719 5 1 0 -1.680732 -0.255245 0.680962 6 1 0 -2.491201 1.965334 0.685211 7 6 0 0.650051 1.142452 -1.436426 8 6 0 0.189185 2.404799 -1.434191 9 1 0 -1.050333 3.797431 -0.291532 10 1 0 0.600654 -0.724844 -0.299696 11 6 0 0.144621 2.481237 1.013793 12 1 0 0.997510 3.205246 1.048161 13 1 0 -0.491518 2.663273 1.916519 14 6 0 0.667764 1.047375 1.011348 15 1 0 1.786504 1.042561 1.045034 16 1 0 0.298828 0.495580 1.912553 17 1 0 0.397509 3.167106 -2.190172 18 1 0 1.299539 0.696015 -2.194635 19 6 0 -2.740075 1.836650 -1.448580 20 6 0 -1.956357 -0.309986 -1.452656 21 8 0 -3.415239 2.726724 -1.938263 22 8 0 -2.779681 0.607121 -2.112784 23 8 0 -1.899902 -1.423912 -1.946501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535810 0.000000 3 C 2.520582 2.579341 0.000000 4 C 1.548676 2.520540 1.535779 0.000000 5 H 1.121320 2.184039 3.296592 2.217692 0.000000 6 H 2.217716 3.296474 2.183992 1.121315 2.363863 7 C 2.468406 1.502642 2.392522 2.859075 3.445205 8 C 2.859062 2.392538 1.502662 2.468430 3.878956 9 H 3.501440 3.696993 1.118146 2.191865 4.215131 10 H 2.191924 1.118158 3.697004 3.501440 2.527239 11 C 2.903813 2.509791 1.536932 2.463291 3.306209 12 H 3.928661 3.266131 2.175034 3.445163 4.391220 13 H 3.291241 3.273417 2.182427 2.694008 3.385052 14 C 2.463218 1.536920 2.509784 2.903559 2.705810 15 H 3.445128 2.175080 3.266497 3.928630 3.720023 16 H 2.693483 2.182332 3.273048 3.290400 2.449329 17 H 3.877006 3.444862 2.254315 3.310218 4.926966 18 H 3.310117 2.254282 3.444851 3.876994 4.249232 19 C 2.413036 3.518514 2.546565 1.511189 3.167520 20 C 1.511133 2.546623 3.518397 2.413013 2.152044 21 O 3.624114 4.659065 3.210708 2.508196 4.331396 22 O 2.399389 3.523628 3.523475 2.399375 3.123521 23 O 2.508291 3.210905 4.658955 3.624135 2.883987 6 7 8 9 10 6 H 0.000000 7 C 3.878909 0.000000 8 C 3.445208 1.343846 0.000000 9 H 2.527193 3.354251 2.186664 0.000000 10 H 4.215052 2.186639 3.354259 4.814228 0.000000 11 C 2.705859 2.837494 2.449583 2.205483 3.494591 12 H 3.720244 3.247925 2.730600 2.517761 4.173705 13 H 2.449891 3.854649 3.428910 2.544421 4.193302 14 C 3.305763 2.449683 2.837657 3.494590 2.205470 15 H 4.390870 2.731143 3.248642 4.174130 2.517589 16 H 3.383904 3.428915 3.854586 4.192904 2.544519 17 H 4.249321 2.175117 1.093627 2.469492 4.331564 18 H 4.926905 1.093628 2.175110 4.331568 2.469428 19 C 2.152106 3.460493 2.983884 2.835252 4.363674 20 C 3.167588 2.983823 3.460310 4.363481 2.835441 21 O 2.883778 4.391849 3.653709 3.074235 5.543069 22 O 3.123578 3.536538 3.536424 4.060256 4.060552 23 O 4.331573 3.653582 4.391557 5.542843 3.074645 11 12 13 14 15 11 C 0.000000 12 H 1.119282 0.000000 13 H 1.119252 1.806927 0.000000 14 C 1.526317 2.183230 2.185039 0.000000 15 H 2.183242 2.302114 2.928409 1.119258 0.000000 16 H 2.185036 2.928757 2.307283 1.119268 1.806919 17 H 3.286299 3.293669 4.231918 3.849159 4.112123 18 H 3.849008 4.111349 4.896895 3.286475 3.294341 19 C 3.847108 4.698544 4.130763 4.276396 5.228633 20 C 4.276494 5.228410 4.726242 3.847045 4.698600 21 O 4.631144 5.349772 4.838545 5.309550 6.228530 22 O 4.673257 5.568572 5.069392 4.673211 5.568794 23 O 5.309764 6.228330 5.797547 4.631310 5.349986 16 17 18 19 20 16 H 0.000000 17 H 4.896850 0.000000 18 H 4.232090 2.630584 0.000000 19 C 4.725528 3.487766 4.263347 0.000000 20 C 4.130306 4.263190 3.487610 2.285230 0.000000 21 O 5.796644 3.846354 5.139906 1.219782 3.403786 22 O 5.068826 4.080937 4.081009 1.398026 1.398112 23 O 4.838508 5.139545 3.846048 3.403686 1.219795 21 22 23 21 O 0.000000 22 O 2.219708 0.000000 23 O 4.418607 2.219630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103002 0.774335 -0.751410 2 6 0 1.073967 1.289702 0.089932 3 6 0 1.073858 -1.289639 0.090224 4 6 0 -0.102954 -0.774341 -0.751321 5 1 0 -0.026897 1.181851 -1.793281 6 1 0 -0.026718 -1.182012 -1.793117 7 6 0 0.994034 0.672111 1.457457 8 6 0 0.993931 -0.671735 1.457630 9 1 0 1.064687 -2.407072 0.129062 10 1 0 1.064940 2.407156 0.128555 11 6 0 2.354172 -0.763256 -0.577517 12 1 0 3.241832 -1.150916 -0.016650 13 1 0 2.417200 -1.154055 -1.624430 14 6 0 2.354076 0.763060 -0.577969 15 1 0 3.241956 1.151198 -0.017829 16 1 0 2.416488 1.153228 -1.625173 17 1 0 0.947602 -1.314993 2.340858 18 1 0 0.947651 1.315591 2.340523 19 6 0 -1.453770 -1.142617 -0.182672 20 6 0 -1.453742 1.142613 -0.182732 21 8 0 -2.001884 -2.209371 0.039758 22 8 0 -2.205088 -0.000038 0.108036 23 8 0 -2.002048 2.209236 0.039924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074281 0.8808119 0.6588281 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 473.0977936646 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\endo_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) = -0.160170809430 A.U. after 2 cycles Convg = 0.4686D-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=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.95D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.89D-08 Max=5.32D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 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 -- -1.59076 -1.48408 -1.45152 -1.37191 -1.21485 Alpha occ. eigenvalues -- -1.21125 -1.18018 -0.97682 -0.89921 -0.86080 Alpha occ. eigenvalues -- -0.84861 -0.79906 -0.69271 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60255 -0.58586 -0.56478 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53323 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42098 -0.38709 Alpha virt. eigenvalues -- 0.01077 0.01957 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14447 0.14622 0.15557 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137582 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067357 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137609 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859783 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859783 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 4.167237 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167223 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876657 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.876665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155989 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902581 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 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 C 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 H 0.913098 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155986 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902574 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849086 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 3.692913 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692907 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254975 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.245517 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254938 Mulliken atomic charges: 1 1 C -0.137582 2 C -0.067342 3 C -0.067357 4 C -0.137609 5 H 0.140217 6 H 0.140217 7 C -0.167237 8 C -0.167223 9 H 0.123343 10 H 0.123335 11 C -0.155989 12 H 0.097419 13 H 0.086902 14 C -0.155986 15 H 0.097426 16 H 0.086885 17 H 0.150918 18 H 0.150914 19 C 0.307087 20 C 0.307093 21 O -0.254975 22 O -0.245517 23 O -0.254938 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002635 2 C 0.055993 3 C 0.055986 4 C 0.002608 7 C -0.016323 8 C -0.016304 11 C 0.028332 14 C 0.028324 19 C 0.307087 20 C 0.307093 21 O -0.254975 22 O -0.245517 23 O -0.254938 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.161956 2 C 0.035392 3 C 0.035348 4 C -0.161940 5 H 0.089728 6 H 0.089722 7 C -0.149936 8 C -0.149904 9 H 0.066102 10 H 0.066089 11 C -0.049214 12 H 0.041465 13 H 0.030823 14 C -0.049216 15 H 0.041478 16 H 0.030802 17 H 0.134476 18 H 0.134472 19 C 1.132629 20 C 1.132546 21 O -0.714852 22 O -0.909252 23 O -0.714791 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072228 2 C 0.101482 3 C 0.101450 4 C -0.072217 5 H 0.000000 6 H 0.000000 7 C -0.015464 8 C -0.015428 9 H 0.000000 10 H 0.000000 11 C 0.023074 12 H 0.000000 13 H 0.000000 14 C 0.023064 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 1.132629 20 C 1.132546 21 O -0.714852 22 O -0.909252 23 O -0.714791 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2982 Y= 0.0007 Z= -1.7632 Tot= 5.5839 N-N= 4.730977936646D+02 E-N=-8.478801915483D+02 KE=-4.736017037575D+01 Exact polarizability: 74.675 0.000 110.198 -6.209 0.000 64.091 Approx polarizability: 49.487 0.000 94.295 -5.574 0.000 45.025 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 --- -2.6633 -0.6840 -0.2503 -0.0034 0.1130 1.7882 Low frequencies --- 72.1977 148.2059 167.4255 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 -- 72.1976 148.2059 167.4255 Red. masses -- 5.1640 9.0542 7.5959 Frc consts -- 0.0159 0.1172 0.1255 IR Inten -- 0.1402 4.9418 0.9083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 0.15 0.00 0.00 -0.15 2 6 0.04 0.04 -0.13 0.05 0.00 0.07 -0.04 0.00 -0.08 3 6 -0.04 0.04 0.13 0.05 0.00 0.07 -0.04 0.00 -0.08 4 6 0.02 -0.02 0.02 0.00 0.00 0.15 0.00 0.00 -0.15 5 1 -0.12 -0.05 -0.04 0.00 -0.02 0.13 -0.03 0.03 -0.13 6 1 0.12 -0.05 0.04 0.00 0.02 0.13 -0.03 -0.03 -0.13 7 6 0.04 0.18 -0.07 0.22 0.00 0.08 -0.24 0.00 -0.09 8 6 -0.04 0.18 0.07 0.22 0.00 0.08 -0.24 0.00 -0.09 9 1 -0.07 0.04 0.25 0.05 0.00 0.08 -0.04 0.00 -0.09 10 1 0.07 0.04 -0.25 0.05 0.00 0.08 -0.04 0.00 -0.09 11 6 0.00 -0.07 0.12 -0.01 0.00 -0.06 0.03 0.00 0.07 12 1 -0.03 0.02 0.23 0.04 0.00 -0.16 -0.04 0.00 0.18 13 1 0.06 -0.24 0.18 -0.13 0.00 -0.07 0.15 0.00 0.08 14 6 0.00 -0.07 -0.12 -0.01 0.00 -0.06 0.03 0.00 0.07 15 1 0.03 0.02 -0.23 0.04 0.00 -0.16 -0.04 0.00 0.18 16 1 -0.06 -0.24 -0.18 -0.13 0.00 -0.07 0.15 0.00 0.08 17 1 -0.07 0.28 0.13 0.35 0.00 0.09 -0.39 0.00 -0.09 18 1 0.07 0.28 -0.13 0.35 0.00 0.09 -0.39 0.00 -0.09 19 6 -0.02 -0.04 -0.09 -0.04 0.00 0.05 0.07 0.00 0.04 20 6 0.02 -0.04 0.09 -0.04 0.00 0.05 0.07 0.00 0.04 21 8 -0.07 -0.05 -0.25 -0.21 0.00 -0.35 0.04 -0.01 -0.08 22 8 0.00 -0.05 0.00 0.05 0.00 0.26 0.23 0.00 0.46 23 8 0.07 -0.05 0.25 -0.21 0.00 -0.35 0.04 0.01 -0.08 4 5 6 A A A Frequencies -- 196.1450 252.5589 340.6614 Red. masses -- 3.8649 2.0183 5.4314 Frc consts -- 0.0876 0.0759 0.3714 IR Inten -- 1.2717 1.3289 11.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 -0.07 -0.01 -0.03 0.00 -0.01 -0.02 0.03 2 6 -0.09 0.01 -0.02 -0.04 -0.02 0.03 -0.07 0.00 0.10 3 6 0.09 0.01 0.02 0.04 -0.02 -0.03 -0.07 0.00 0.10 4 6 -0.01 -0.13 0.07 0.01 -0.03 0.00 -0.01 0.02 0.03 5 1 0.04 -0.22 -0.10 0.00 -0.03 0.00 0.05 0.00 0.04 6 1 -0.04 -0.22 0.10 0.00 -0.03 0.00 0.05 0.00 0.04 7 6 -0.08 0.03 -0.01 0.00 -0.08 0.01 -0.04 0.00 0.10 8 6 0.08 0.03 0.01 0.00 -0.08 -0.01 -0.04 0.00 0.10 9 1 0.22 0.01 0.05 0.10 -0.02 -0.09 -0.09 0.00 0.13 10 1 -0.22 0.01 -0.05 -0.09 -0.02 0.09 -0.09 0.00 0.13 11 6 -0.01 0.13 -0.10 0.09 0.07 0.12 -0.19 0.00 -0.10 12 1 0.08 0.04 -0.31 0.02 0.29 0.39 -0.07 -0.01 -0.31 13 1 -0.19 0.28 -0.17 0.37 -0.10 0.21 -0.42 0.01 -0.13 14 6 0.01 0.13 0.10 -0.09 0.07 -0.12 -0.19 0.00 -0.10 15 1 -0.08 0.04 0.31 -0.02 0.29 -0.39 -0.07 0.01 -0.31 16 1 0.19 0.28 0.17 -0.37 -0.10 -0.21 -0.42 -0.01 -0.13 17 1 0.17 0.04 0.02 0.00 -0.10 -0.02 -0.03 0.00 0.10 18 1 -0.17 0.04 -0.02 0.00 -0.10 0.02 -0.03 0.00 0.10 19 6 -0.05 -0.05 0.04 0.00 0.00 0.01 0.02 0.01 -0.01 20 6 0.05 -0.05 -0.04 0.00 0.00 -0.01 0.02 -0.01 -0.01 21 8 -0.20 0.01 -0.04 -0.07 0.03 0.01 0.26 -0.13 -0.09 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.03 23 8 0.20 0.01 0.04 0.07 0.03 -0.01 0.26 0.13 -0.09 7 8 9 A A A Frequencies -- 382.5890 404.2705 451.3939 Red. masses -- 3.8240 2.7583 5.0105 Frc consts -- 0.3298 0.2656 0.6015 IR Inten -- 0.0032 2.4098 12.7190 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.08 -0.08 -0.02 -0.06 -0.05 -0.01 0.15 2 6 0.09 0.05 0.04 -0.09 0.00 -0.05 0.11 0.00 -0.08 3 6 -0.09 0.05 -0.04 -0.09 0.00 -0.05 0.11 0.00 -0.08 4 6 -0.06 -0.03 -0.08 -0.08 0.02 -0.06 -0.05 0.01 0.15 5 1 0.06 0.04 0.10 -0.09 0.01 -0.05 -0.22 -0.03 0.13 6 1 -0.06 0.04 -0.10 -0.09 -0.01 -0.05 -0.22 0.03 0.13 7 6 0.23 0.04 0.04 0.13 0.00 -0.03 -0.09 0.00 -0.09 8 6 -0.23 0.04 -0.04 0.13 0.00 -0.03 -0.09 0.00 -0.09 9 1 0.00 0.05 -0.03 -0.15 0.00 -0.08 0.17 0.00 -0.12 10 1 0.00 0.05 0.03 -0.15 0.00 -0.08 0.17 0.00 -0.12 11 6 -0.06 0.11 0.01 0.01 0.00 0.12 0.15 0.01 -0.02 12 1 -0.10 0.06 0.04 -0.11 0.01 0.33 0.11 0.01 0.05 13 1 -0.05 0.11 0.01 0.23 -0.02 0.15 0.22 -0.01 -0.01 14 6 0.06 0.11 -0.01 0.01 0.00 0.12 0.15 -0.01 -0.02 15 1 0.10 0.06 -0.04 -0.11 -0.01 0.33 0.11 -0.01 0.05 16 1 0.05 0.11 -0.01 0.23 0.02 0.15 0.22 0.01 -0.01 17 1 -0.57 0.01 -0.08 0.44 0.00 -0.02 -0.39 0.00 -0.10 18 1 0.57 0.01 0.08 0.44 0.00 -0.02 -0.39 0.00 -0.10 19 6 -0.05 -0.08 -0.05 -0.06 0.01 -0.02 -0.07 0.01 0.17 20 6 0.05 -0.08 0.05 -0.06 -0.01 -0.02 -0.07 -0.01 0.17 21 8 -0.08 -0.05 0.07 0.08 -0.06 -0.02 0.07 -0.11 -0.08 22 8 0.00 -0.06 0.00 -0.08 0.00 0.05 -0.21 0.00 -0.03 23 8 0.08 -0.05 -0.07 0.08 0.06 -0.02 0.07 0.11 -0.08 10 11 12 A A A Frequencies -- 505.6656 590.8042 618.1216 Red. masses -- 4.2054 3.6160 5.5551 Frc consts -- 0.6336 0.7436 1.2505 IR Inten -- 5.0432 9.3465 1.7211 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.12 0.13 0.05 -0.04 -0.07 0.09 -0.01 2 6 -0.02 -0.05 -0.06 0.11 0.07 0.09 -0.10 0.05 0.10 3 6 0.02 -0.05 0.06 -0.11 0.07 -0.09 0.10 0.05 -0.10 4 6 -0.01 -0.06 0.12 -0.13 0.05 0.04 0.07 0.09 0.01 5 1 0.13 -0.24 -0.18 0.35 0.01 -0.04 0.11 0.12 0.01 6 1 -0.13 -0.24 0.18 -0.35 0.01 0.04 -0.11 0.12 -0.01 7 6 0.14 -0.09 -0.05 -0.08 0.04 0.06 0.09 0.09 0.11 8 6 -0.14 -0.09 0.05 0.08 0.04 -0.06 -0.09 0.09 -0.11 9 1 0.13 -0.05 0.00 -0.17 0.06 -0.11 -0.02 0.05 -0.02 10 1 -0.13 -0.05 0.00 0.17 0.06 0.11 0.02 0.05 0.02 11 6 -0.03 0.07 0.01 -0.05 0.00 0.02 0.13 -0.14 -0.07 12 1 0.02 0.07 -0.08 -0.18 -0.01 0.22 0.15 -0.13 -0.10 13 1 -0.14 0.09 0.00 0.13 -0.05 0.06 0.17 -0.10 -0.09 14 6 0.03 0.07 -0.01 0.05 0.00 -0.02 -0.13 -0.14 0.07 15 1 -0.02 0.07 0.08 0.18 -0.01 -0.22 -0.15 -0.13 0.10 16 1 0.14 0.09 0.00 -0.13 -0.05 -0.06 -0.17 -0.10 0.09 17 1 -0.44 -0.04 0.07 0.32 -0.04 -0.10 -0.38 0.00 -0.18 18 1 0.44 -0.04 -0.07 -0.32 -0.04 0.10 0.38 0.00 0.18 19 6 0.01 0.09 0.18 -0.09 -0.02 0.17 0.18 -0.05 0.21 20 6 -0.01 0.09 -0.18 0.09 -0.02 -0.17 -0.18 -0.05 -0.21 21 8 0.11 -0.02 -0.11 -0.01 -0.12 -0.04 -0.09 0.03 -0.04 22 8 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 23 8 -0.11 -0.02 0.11 0.01 -0.12 0.04 0.09 0.03 0.04 13 14 15 A A A Frequencies -- 653.3525 665.1931 692.3307 Red. masses -- 7.0327 5.4311 12.2462 Frc consts -- 1.7688 1.4159 3.4584 IR Inten -- 8.8535 1.8874 2.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.08 -0.05 0.22 -0.07 0.11 -0.06 -0.05 2 6 0.09 -0.21 0.04 0.07 0.03 -0.11 -0.03 0.09 0.00 3 6 0.09 0.21 0.04 -0.07 0.03 0.11 -0.03 -0.09 0.00 4 6 -0.03 0.04 -0.08 0.05 0.22 0.07 0.11 0.06 -0.05 5 1 0.17 0.08 -0.02 -0.12 0.28 -0.05 -0.09 0.12 0.01 6 1 0.17 -0.08 -0.02 0.12 0.28 0.05 -0.09 -0.12 0.01 7 6 0.01 -0.01 0.16 -0.01 -0.16 -0.15 -0.01 0.00 -0.05 8 6 0.01 0.01 0.16 0.01 -0.16 0.15 -0.01 0.00 -0.05 9 1 0.11 0.21 0.03 -0.18 0.02 -0.13 -0.11 -0.08 0.00 10 1 0.11 -0.21 0.03 0.18 0.02 0.13 -0.11 0.08 0.00 11 6 0.17 0.02 -0.07 -0.11 0.07 0.07 -0.07 -0.01 0.03 12 1 0.19 -0.08 -0.18 -0.08 0.01 -0.03 -0.04 0.01 -0.01 13 1 0.00 -0.02 -0.07 -0.29 0.03 0.06 -0.09 0.03 0.01 14 6 0.17 -0.02 -0.07 0.11 0.07 -0.07 -0.07 0.01 0.03 15 1 0.19 0.08 -0.18 0.08 0.01 0.03 -0.04 -0.01 -0.01 16 1 0.00 0.02 -0.07 0.29 0.03 -0.06 -0.09 -0.03 0.01 17 1 -0.23 -0.11 0.06 0.11 -0.07 0.22 0.12 0.05 0.00 18 1 -0.23 0.11 0.06 -0.11 -0.07 -0.22 0.12 -0.05 0.00 19 6 -0.18 0.08 -0.23 0.13 -0.09 0.07 0.10 0.37 0.13 20 6 -0.18 -0.08 -0.23 -0.13 -0.09 -0.07 0.10 -0.37 0.13 21 8 0.04 0.03 0.05 -0.11 0.01 0.02 0.11 0.39 -0.08 22 8 -0.18 0.00 0.20 0.00 -0.14 0.00 -0.34 0.00 0.06 23 8 0.04 -0.03 0.05 0.11 0.01 -0.02 0.11 -0.39 -0.08 16 17 18 A A A Frequencies -- 733.3550 810.9243 817.8561 Red. masses -- 5.5311 4.9569 1.2889 Frc consts -- 1.7526 1.9205 0.5080 IR Inten -- 9.4032 4.5669 5.4529 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.14 -0.03 -0.16 0.15 0.00 0.01 -0.02 2 6 0.05 0.27 0.03 0.11 -0.06 0.03 0.01 0.02 0.00 3 6 0.05 -0.27 0.03 -0.11 -0.06 -0.03 0.01 -0.02 0.00 4 6 0.06 -0.03 0.14 0.03 -0.16 -0.15 0.00 -0.01 -0.03 5 1 0.25 -0.18 0.06 0.07 -0.16 0.16 -0.03 0.02 -0.02 6 1 0.25 0.18 0.06 -0.07 -0.16 -0.16 -0.03 -0.02 -0.02 7 6 0.04 0.01 -0.15 0.00 0.05 0.05 -0.04 0.00 -0.03 8 6 0.04 -0.01 -0.15 0.00 0.05 -0.05 -0.04 0.00 -0.03 9 1 0.09 -0.26 0.04 0.01 -0.06 0.10 0.01 -0.02 -0.02 10 1 0.09 0.26 0.04 -0.01 -0.06 -0.10 0.01 0.02 -0.02 11 6 -0.05 -0.02 0.04 -0.15 0.06 0.04 0.05 0.00 0.07 12 1 0.02 0.06 -0.01 -0.27 -0.01 0.19 0.16 -0.27 -0.33 13 1 -0.02 0.06 0.01 -0.06 0.04 0.06 -0.33 0.27 -0.08 14 6 -0.05 0.02 0.04 0.15 0.06 -0.04 0.05 0.00 0.07 15 1 0.02 -0.06 -0.01 0.27 -0.01 -0.19 0.17 0.27 -0.33 16 1 -0.02 -0.06 0.01 0.07 0.04 -0.06 -0.33 -0.27 -0.08 17 1 -0.28 0.19 -0.02 0.37 0.02 -0.05 0.28 0.03 0.01 18 1 -0.28 -0.19 -0.02 -0.37 0.02 0.05 0.28 -0.03 0.01 19 6 -0.12 0.01 -0.22 0.21 0.02 0.09 -0.01 -0.01 0.01 20 6 -0.12 -0.01 -0.22 -0.21 0.02 -0.09 -0.01 0.01 0.01 21 8 0.02 -0.01 0.05 0.02 0.12 -0.05 -0.01 -0.02 0.00 22 8 -0.03 0.00 0.12 0.00 -0.07 0.00 -0.02 0.00 0.00 23 8 0.02 0.01 0.05 -0.02 0.12 0.05 -0.01 0.02 0.00 19 20 21 A A A Frequencies -- 862.1428 962.9595 968.8398 Red. masses -- 1.5191 2.7957 1.7004 Frc consts -- 0.6653 1.5274 0.9404 IR Inten -- 48.6264 6.6858 0.5122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.09 0.18 0.01 0.01 0.08 2 6 -0.01 0.00 0.00 -0.06 -0.09 -0.07 -0.02 -0.02 -0.02 3 6 -0.01 0.00 0.00 -0.06 0.09 -0.07 0.02 -0.02 0.02 4 6 -0.02 0.01 -0.06 -0.04 0.09 0.18 -0.01 0.01 -0.08 5 1 -0.06 0.06 -0.03 -0.01 -0.37 0.05 0.10 0.18 0.14 6 1 -0.06 -0.06 -0.03 -0.01 0.37 0.05 -0.09 0.18 -0.14 7 6 0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 -0.02 8 6 0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 0.02 9 1 -0.11 0.00 -0.02 -0.22 0.08 -0.29 0.01 -0.01 0.01 10 1 -0.11 0.00 -0.02 -0.22 -0.08 -0.29 -0.01 -0.01 -0.01 11 6 -0.02 -0.01 0.06 0.01 0.01 0.02 0.07 0.00 0.05 12 1 0.02 -0.13 -0.10 -0.09 -0.25 -0.02 0.26 0.07 -0.23 13 1 -0.15 0.15 -0.02 -0.05 0.18 -0.05 -0.20 0.00 0.02 14 6 -0.02 0.01 0.06 0.01 -0.01 0.02 -0.07 0.00 -0.05 15 1 0.02 0.13 -0.10 -0.09 0.25 -0.02 -0.26 0.07 0.23 16 1 -0.15 -0.15 -0.02 -0.05 -0.18 -0.05 0.20 0.00 -0.02 17 1 -0.62 0.00 -0.04 -0.05 -0.13 -0.11 0.47 0.07 0.10 18 1 -0.62 0.00 -0.04 -0.05 0.13 -0.11 -0.47 0.07 -0.10 19 6 0.01 0.00 0.03 0.03 0.02 -0.07 -0.02 0.00 0.04 20 6 0.01 0.00 0.03 0.03 -0.02 -0.07 0.02 0.00 -0.04 21 8 -0.01 -0.01 -0.01 0.03 0.06 0.00 -0.01 -0.03 0.00 22 8 0.00 0.00 -0.01 0.10 0.00 -0.02 0.00 0.04 0.00 23 8 -0.01 0.01 -0.01 0.03 -0.06 0.00 0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 997.2839 1016.8701 1030.2747 Red. masses -- 1.9252 2.2139 2.7130 Frc consts -- 1.1282 1.3488 1.6967 IR Inten -- 1.7197 0.1347 0.0302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.10 0.01 -0.06 0.08 -0.02 0.05 -0.08 2 6 0.00 0.09 0.01 -0.01 0.17 -0.01 -0.01 -0.12 -0.01 3 6 0.00 0.09 -0.01 0.01 0.17 0.01 0.01 -0.12 0.01 4 6 0.02 -0.01 0.10 -0.01 -0.06 -0.08 0.02 0.05 0.08 5 1 -0.13 -0.28 -0.21 0.04 -0.17 0.03 -0.06 0.08 -0.06 6 1 0.13 -0.28 0.21 -0.04 -0.17 -0.03 0.06 0.08 0.06 7 6 0.12 -0.02 0.05 -0.07 -0.05 -0.01 -0.04 0.06 0.18 8 6 -0.12 -0.02 -0.05 0.07 -0.05 0.01 0.04 0.06 -0.18 9 1 0.06 0.08 -0.03 0.04 0.15 -0.02 -0.04 -0.12 0.03 10 1 -0.06 0.08 0.03 -0.04 0.15 0.02 0.04 -0.12 -0.03 11 6 -0.01 -0.02 -0.01 0.01 -0.03 0.09 -0.03 0.04 0.12 12 1 -0.08 -0.11 0.05 0.14 -0.09 -0.17 0.16 0.12 -0.15 13 1 0.01 -0.07 0.01 -0.38 -0.21 0.11 -0.42 -0.03 0.11 14 6 0.01 -0.02 0.01 -0.01 -0.03 -0.09 0.03 0.04 -0.12 15 1 0.08 -0.11 -0.05 -0.14 -0.09 0.17 -0.16 0.12 0.15 16 1 -0.01 -0.07 -0.01 0.38 -0.21 -0.11 0.42 -0.03 -0.11 17 1 0.46 -0.21 -0.16 -0.23 -0.25 -0.14 -0.07 -0.15 -0.33 18 1 -0.46 -0.21 0.16 0.23 -0.25 0.14 0.07 -0.15 0.33 19 6 0.01 0.00 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.02 20 6 -0.01 0.00 0.05 0.00 0.00 -0.01 0.01 0.00 0.02 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1036.8601 1095.1348 1101.7125 Red. masses -- 1.7482 1.6852 1.8561 Frc consts -- 1.1073 1.1908 1.3273 IR Inten -- 0.4559 6.6375 9.6017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 -0.07 0.00 0.04 0.10 -0.09 -0.04 2 6 0.05 -0.04 -0.03 -0.04 0.01 -0.02 0.02 0.00 -0.02 3 6 0.05 0.04 -0.03 0.04 0.01 0.02 0.02 0.00 -0.02 4 6 -0.02 -0.05 0.01 0.07 0.00 -0.04 0.10 0.09 -0.04 5 1 -0.09 0.07 0.01 -0.43 0.28 0.10 0.41 -0.35 -0.13 6 1 -0.09 -0.07 0.01 0.44 0.28 -0.10 0.41 0.35 -0.13 7 6 0.01 0.01 0.01 0.01 -0.01 0.02 0.00 0.01 0.02 8 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.02 9 1 0.59 0.03 -0.19 0.29 0.01 0.13 -0.08 -0.01 -0.35 10 1 0.59 -0.03 -0.19 -0.29 0.01 -0.13 -0.08 0.01 -0.35 11 6 -0.09 0.11 0.05 -0.07 0.00 -0.02 -0.05 0.03 0.01 12 1 -0.08 0.10 0.05 -0.19 -0.10 0.14 0.02 0.13 -0.01 13 1 -0.06 0.18 0.02 0.03 -0.08 0.02 -0.04 0.02 0.01 14 6 -0.09 -0.11 0.05 0.07 0.00 0.02 -0.05 -0.03 0.01 15 1 -0.08 -0.10 0.05 0.19 -0.10 -0.14 0.02 -0.13 -0.01 16 1 -0.06 -0.18 0.02 -0.04 -0.08 -0.02 -0.04 -0.02 0.01 17 1 0.03 -0.11 -0.07 0.02 -0.12 -0.10 0.02 -0.09 -0.04 18 1 0.03 0.11 -0.07 -0.02 -0.12 0.10 0.02 0.09 -0.04 19 6 0.00 0.01 -0.02 -0.03 -0.02 0.05 0.01 -0.03 0.04 20 6 0.00 -0.01 -0.02 0.03 -0.02 -0.05 0.01 0.03 0.04 21 8 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.04 0.01 22 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.09 0.00 0.03 23 8 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.03 0.04 0.01 28 29 30 A A A Frequencies -- 1117.5840 1121.4218 1126.4890 Red. masses -- 1.2567 1.7464 1.1935 Frc consts -- 0.9248 1.2940 0.8923 IR Inten -- 0.0267 0.9122 2.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 -0.04 -0.01 -0.03 0.04 0.03 -0.01 2 6 -0.06 -0.01 0.02 0.01 0.11 -0.02 -0.02 0.03 -0.02 3 6 0.06 -0.01 -0.02 0.01 -0.11 -0.02 -0.02 -0.03 -0.02 4 6 -0.03 0.02 0.02 -0.04 0.01 -0.03 0.04 -0.03 -0.01 5 1 0.33 0.12 0.04 -0.42 -0.25 -0.16 0.13 0.02 0.00 6 1 -0.33 0.12 -0.05 -0.41 0.25 -0.16 0.13 -0.02 0.00 7 6 0.01 0.01 -0.01 -0.01 0.02 0.13 -0.01 0.00 0.04 8 6 -0.01 0.01 0.01 -0.01 -0.02 0.13 -0.01 0.00 0.04 9 1 0.51 -0.02 -0.17 0.02 -0.11 -0.33 0.05 -0.02 0.13 10 1 -0.51 -0.02 0.17 0.02 0.11 -0.33 0.05 0.02 0.13 11 6 -0.05 -0.02 0.02 0.03 0.00 -0.02 -0.01 -0.01 -0.04 12 1 -0.09 -0.08 0.05 0.07 0.05 -0.05 -0.25 -0.36 0.11 13 1 -0.09 -0.17 0.06 0.13 0.08 -0.05 0.28 0.36 -0.16 14 6 0.05 -0.02 -0.02 0.03 0.00 -0.02 -0.01 0.01 -0.04 15 1 0.09 -0.08 -0.05 0.07 -0.05 -0.05 -0.25 0.36 0.11 16 1 0.09 -0.17 -0.06 0.13 -0.07 -0.05 0.28 -0.36 -0.16 17 1 0.01 0.11 0.08 -0.01 0.08 0.21 0.00 -0.12 -0.04 18 1 -0.01 0.11 -0.08 -0.01 -0.08 0.21 0.00 0.12 -0.04 19 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 20 6 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 21 8 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 22 8 0.00 -0.03 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 23 8 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1152.1812 1156.7123 1161.9615 Red. masses -- 1.0647 1.2274 1.1220 Frc consts -- 0.8328 0.9676 0.8926 IR Inten -- 0.5064 2.7939 1.2815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 -0.01 0.00 0.03 0.00 0.01 2 6 -0.02 -0.01 0.02 0.00 -0.01 0.03 0.02 0.03 -0.01 3 6 -0.02 0.01 0.02 0.00 -0.01 -0.03 0.02 -0.03 -0.01 4 6 0.00 0.02 0.01 0.03 -0.01 0.00 0.03 0.00 0.01 5 1 0.17 0.31 0.15 -0.18 -0.08 -0.04 -0.06 0.40 0.17 6 1 0.17 -0.31 0.15 0.18 -0.08 0.04 -0.06 -0.40 0.17 7 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.02 0.03 8 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.03 9 1 -0.03 0.00 -0.34 -0.02 -0.02 -0.43 -0.21 -0.04 -0.25 10 1 -0.03 0.00 -0.34 0.02 -0.02 0.43 -0.21 0.04 -0.25 11 6 0.01 0.03 -0.02 0.02 0.00 0.08 -0.01 -0.02 0.01 12 1 -0.07 -0.07 0.04 -0.08 -0.37 -0.02 0.06 0.08 -0.03 13 1 0.06 0.07 -0.03 -0.03 0.28 -0.05 0.00 -0.01 0.00 14 6 0.01 -0.03 -0.02 -0.02 0.00 -0.08 -0.01 0.02 0.01 15 1 -0.07 0.07 0.04 0.08 -0.37 0.02 0.06 -0.08 -0.03 16 1 0.06 -0.07 -0.03 0.03 0.28 0.05 0.00 0.01 0.00 17 1 -0.01 0.38 0.27 -0.01 0.16 0.10 0.04 -0.36 -0.22 18 1 -0.01 -0.38 0.27 0.01 0.16 -0.10 0.04 0.36 -0.22 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 8 0.01 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1179.1721 1211.9347 1237.7676 Red. masses -- 1.1202 1.3343 1.6513 Frc consts -- 0.9177 1.1547 1.4906 IR Inten -- 1.4310 0.4740 0.1558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 -0.06 0.00 0.10 -0.07 0.00 2 6 0.01 0.00 0.02 0.06 -0.03 -0.01 0.06 -0.04 -0.01 3 6 -0.01 0.00 -0.02 0.06 0.03 -0.01 0.06 0.04 -0.01 4 6 0.01 -0.01 -0.01 0.02 0.06 0.00 0.10 0.07 0.00 5 1 -0.21 -0.11 -0.04 -0.20 0.05 0.03 -0.44 0.05 0.00 6 1 0.21 -0.11 0.04 -0.20 -0.05 0.03 -0.44 -0.05 0.00 7 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 8 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 1 -0.07 -0.02 -0.40 -0.30 0.04 0.26 0.06 0.03 -0.02 10 1 0.07 -0.02 0.40 -0.30 -0.04 0.26 0.06 -0.03 -0.02 11 6 -0.03 0.00 -0.05 -0.05 0.05 0.01 -0.05 -0.06 0.01 12 1 0.09 0.31 -0.03 0.08 0.26 -0.03 -0.25 -0.30 0.17 13 1 -0.09 -0.35 0.08 0.19 0.37 -0.09 -0.17 -0.20 0.06 14 6 0.03 0.00 0.05 -0.05 -0.05 0.01 -0.05 0.06 0.01 15 1 -0.09 0.31 0.03 0.08 -0.26 -0.03 -0.25 0.30 0.17 16 1 0.09 -0.35 -0.08 0.19 -0.37 -0.09 -0.17 0.20 0.06 17 1 0.00 0.15 0.09 0.04 0.13 0.07 0.03 0.12 0.07 18 1 0.00 0.15 -0.09 0.04 -0.13 0.07 0.03 -0.12 0.07 19 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.03 20 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.03 21 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 22 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.02 0.01 37 38 39 A A A Frequencies -- 1253.8612 1284.6087 1296.8635 Red. masses -- 2.1303 1.4945 3.3656 Frc consts -- 1.9733 1.4531 3.3351 IR Inten -- 93.3579 26.0484 233.3953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.02 0.00 -0.10 -0.06 0.01 -0.03 -0.06 2 6 -0.12 -0.01 0.01 -0.04 0.02 -0.01 0.15 0.00 -0.05 3 6 0.12 -0.01 -0.01 0.04 0.02 0.01 -0.15 0.00 0.05 4 6 0.09 0.02 -0.02 0.00 -0.10 0.06 -0.01 -0.03 0.06 5 1 0.44 -0.19 -0.02 0.05 0.50 0.18 0.19 0.15 0.04 6 1 -0.44 -0.19 0.02 -0.05 0.50 -0.18 -0.19 0.15 -0.04 7 6 0.02 0.00 -0.01 0.01 0.02 -0.03 -0.02 0.04 -0.04 8 6 -0.02 0.00 0.01 -0.01 0.02 0.03 0.02 0.04 0.04 9 1 -0.43 0.00 0.02 -0.32 0.01 -0.22 0.28 -0.01 -0.25 10 1 0.43 0.00 -0.02 0.32 0.01 0.22 -0.28 -0.01 0.25 11 6 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.06 -0.02 -0.02 12 1 -0.14 -0.04 0.11 -0.04 -0.02 0.03 0.14 0.12 -0.08 13 1 -0.06 -0.04 0.03 0.00 -0.03 0.01 0.10 0.10 -0.06 14 6 0.07 0.01 -0.01 0.01 0.00 0.01 -0.06 -0.02 0.02 15 1 0.14 -0.04 -0.11 0.04 -0.02 -0.03 -0.15 0.12 0.08 16 1 0.06 -0.04 -0.02 0.00 -0.03 -0.01 -0.10 0.10 0.06 17 1 0.02 0.02 0.02 0.02 -0.17 -0.11 -0.02 -0.30 -0.21 18 1 -0.02 0.02 -0.02 -0.02 -0.17 0.11 0.02 -0.30 0.21 19 6 0.03 -0.06 -0.04 -0.02 0.02 0.00 0.13 -0.12 -0.06 20 6 -0.03 -0.06 0.04 0.02 0.03 0.00 -0.13 -0.12 0.06 21 8 -0.01 -0.03 0.01 0.01 0.02 0.00 0.01 -0.01 0.00 22 8 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 23 8 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1301.3997 1314.7977 1323.7241 Red. masses -- 5.2647 1.8444 3.8219 Frc consts -- 5.2535 1.8786 3.9457 IR Inten -- 8.0849 28.9489 0.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.06 0.02 0.00 0.05 0.09 0.12 0.29 0.06 2 6 -0.26 0.04 0.05 -0.04 -0.04 -0.10 -0.02 -0.07 -0.11 3 6 -0.26 -0.04 0.05 0.04 -0.04 0.10 -0.02 0.07 -0.11 4 6 0.19 0.06 0.02 0.00 0.05 -0.09 0.12 -0.29 0.06 5 1 -0.43 0.10 0.03 0.09 -0.23 -0.03 -0.10 -0.12 -0.11 6 1 -0.43 -0.10 0.03 -0.09 -0.23 0.03 -0.10 0.12 -0.11 7 6 0.03 0.00 -0.02 0.01 0.06 -0.05 0.00 -0.01 0.03 8 6 0.03 0.00 -0.02 -0.01 0.06 0.05 0.00 0.01 0.03 9 1 0.18 -0.02 0.13 0.05 -0.05 -0.32 -0.46 0.06 -0.14 10 1 0.18 0.02 0.13 -0.05 -0.05 0.32 -0.46 -0.06 -0.14 11 6 0.13 0.23 -0.06 -0.03 -0.02 -0.02 -0.01 0.02 0.02 12 1 0.03 0.10 -0.01 -0.01 0.08 0.03 0.04 0.11 0.00 13 1 -0.08 0.00 0.01 0.15 0.14 -0.06 -0.17 -0.04 0.03 14 6 0.13 -0.23 -0.06 0.03 -0.02 0.02 -0.01 -0.02 0.02 15 1 0.03 -0.10 -0.01 0.01 0.08 -0.03 0.04 -0.11 0.00 16 1 -0.08 0.00 0.01 -0.15 0.14 0.06 -0.17 0.04 0.03 17 1 -0.13 -0.12 -0.11 0.02 -0.39 -0.29 -0.03 0.19 0.16 18 1 -0.13 0.11 -0.11 -0.02 -0.40 0.29 -0.03 -0.19 0.15 19 6 -0.02 -0.01 -0.01 -0.04 0.04 0.02 0.03 -0.01 -0.03 20 6 -0.02 0.01 -0.01 0.04 0.04 -0.02 0.03 0.01 -0.03 21 8 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 22 8 -0.02 0.00 0.01 0.00 -0.06 0.00 -0.08 0.00 0.04 23 8 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1357.7375 1373.1230 1379.9947 Red. masses -- 2.2202 4.3878 2.0236 Frc consts -- 2.4114 4.8743 2.2705 IR Inten -- 1.6458 59.3778 8.6679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.03 0.30 0.01 0.01 -0.08 -0.02 -0.03 2 6 0.10 0.03 0.11 -0.16 0.01 -0.01 0.01 0.03 0.11 3 6 0.10 -0.03 0.11 0.16 0.01 0.01 -0.01 0.03 -0.11 4 6 -0.06 -0.04 -0.03 -0.30 0.01 -0.01 0.08 -0.02 0.03 5 1 -0.05 -0.13 -0.08 -0.40 -0.01 -0.05 0.01 0.02 0.00 6 1 -0.05 0.13 -0.08 0.40 -0.01 0.05 -0.01 0.02 0.00 7 6 -0.01 0.01 -0.04 0.01 -0.01 0.02 0.00 0.01 -0.05 8 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.05 9 1 -0.38 -0.02 -0.09 -0.15 0.02 0.02 0.09 0.03 0.07 10 1 -0.38 0.02 -0.09 0.15 0.02 -0.02 -0.09 0.03 -0.07 11 6 0.03 0.15 -0.04 -0.10 -0.05 0.06 -0.09 -0.10 0.06 12 1 -0.30 -0.22 0.26 0.12 0.15 -0.12 0.20 0.47 -0.01 13 1 -0.18 -0.07 0.03 0.23 0.22 -0.04 0.00 0.40 -0.13 14 6 0.03 -0.15 -0.04 0.10 -0.05 -0.06 0.09 -0.10 -0.06 15 1 -0.30 0.22 0.26 -0.12 0.15 0.12 -0.20 0.47 0.01 16 1 -0.18 0.07 0.03 -0.23 0.22 0.04 0.00 0.40 0.13 17 1 0.04 -0.12 -0.11 0.01 0.04 0.03 0.00 -0.02 0.02 18 1 0.04 0.11 -0.11 -0.01 0.04 -0.03 0.00 -0.02 -0.02 19 6 0.00 0.01 0.00 0.11 -0.07 -0.02 -0.03 0.02 0.00 20 6 0.00 -0.01 0.00 -0.11 -0.07 0.02 0.03 0.02 0.00 21 8 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 0.07 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1402.8861 1405.8679 1416.5723 Red. masses -- 1.2809 2.4211 1.3357 Frc consts -- 1.4853 2.8193 1.5792 IR Inten -- 0.9694 28.2862 21.1313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.05 0.00 0.02 0.01 -0.01 2 6 0.01 -0.02 0.05 -0.03 -0.06 0.17 -0.01 -0.02 0.04 3 6 -0.01 -0.02 -0.05 -0.03 0.06 0.18 -0.01 0.02 0.04 4 6 0.03 0.00 0.01 0.00 -0.05 0.00 0.02 -0.01 -0.01 5 1 -0.01 -0.02 -0.01 -0.26 -0.09 -0.07 -0.01 -0.05 -0.03 6 1 0.01 -0.02 0.01 -0.26 0.09 -0.07 -0.01 0.05 -0.03 7 6 0.00 0.02 -0.04 0.01 -0.01 -0.09 0.00 0.00 -0.02 8 6 0.00 0.02 0.04 0.01 0.01 -0.09 0.00 0.00 -0.02 9 1 0.00 -0.02 0.06 0.06 0.04 -0.32 0.06 0.01 -0.09 10 1 0.00 -0.02 -0.06 0.06 -0.04 -0.32 0.06 -0.01 -0.09 11 6 -0.06 0.04 0.04 -0.03 -0.07 -0.01 0.04 -0.08 -0.03 12 1 0.16 -0.19 -0.43 0.12 0.01 -0.18 -0.07 0.31 0.37 13 1 0.40 -0.22 0.13 0.40 0.14 -0.05 -0.31 0.32 -0.17 14 6 0.06 0.04 -0.04 -0.03 0.07 -0.01 0.04 0.08 -0.03 15 1 -0.16 -0.19 0.43 0.12 -0.01 -0.18 -0.07 -0.31 0.37 16 1 -0.40 -0.22 -0.13 0.40 -0.14 -0.05 -0.31 -0.32 -0.17 17 1 0.00 -0.08 -0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 18 1 0.00 -0.08 0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 19 6 -0.01 0.00 0.00 0.07 -0.05 -0.03 -0.04 0.03 0.02 20 6 0.01 0.00 0.00 0.07 0.05 -0.03 -0.04 -0.03 0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 0.00 0.03 0.03 0.00 -0.01 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1419.6279 1428.4880 1814.6329 Red. masses -- 4.6292 2.5556 8.3960 Frc consts -- 5.4967 3.0725 16.2892 IR Inten -- 120.4075 11.3883 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.03 -0.05 -0.02 0.01 0.01 0.01 0.00 2 6 -0.01 0.05 -0.06 0.02 0.07 -0.15 0.00 -0.05 0.01 3 6 -0.01 -0.05 -0.06 -0.02 0.07 0.15 0.00 0.05 0.01 4 6 -0.11 0.05 0.03 0.05 -0.02 -0.01 0.01 -0.01 0.00 5 1 0.00 0.21 0.11 0.22 0.10 0.07 -0.02 -0.01 -0.01 6 1 0.00 -0.21 0.11 -0.22 0.10 -0.07 -0.02 0.01 -0.01 7 6 0.00 0.01 0.04 -0.01 -0.08 0.16 0.00 0.57 -0.06 8 6 0.00 -0.01 0.04 0.01 -0.08 -0.16 0.00 -0.57 -0.06 9 1 0.06 -0.03 0.15 0.02 0.05 -0.17 -0.01 0.01 0.22 10 1 0.06 0.03 0.15 -0.02 0.05 0.17 -0.01 -0.01 0.22 11 6 0.06 0.00 -0.02 -0.06 -0.03 0.01 -0.01 -0.01 0.00 12 1 -0.08 0.17 0.28 0.13 0.06 -0.19 0.00 0.01 -0.01 13 1 -0.36 0.11 -0.07 0.39 0.14 -0.02 0.02 0.01 0.00 14 6 0.06 0.00 -0.02 0.06 -0.03 -0.01 -0.01 0.01 0.00 15 1 -0.08 -0.17 0.28 -0.13 0.06 0.19 0.00 -0.01 -0.01 16 1 -0.36 -0.11 -0.07 -0.39 0.14 0.02 0.02 -0.01 0.00 17 1 0.00 -0.01 0.04 -0.01 0.30 0.13 -0.02 -0.13 0.31 18 1 0.00 0.01 0.04 0.01 0.30 -0.13 -0.02 0.13 0.31 19 6 0.26 -0.16 -0.11 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.26 0.16 -0.11 0.01 0.01 0.00 0.00 0.00 0.00 21 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.21 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.2900 2173.3421 3027.4958 Red. masses -- 13.1937 13.0429 1.0902 Frc consts -- 34.1601 36.2979 5.8876 IR Inten -- 545.9663 105.1650 0.2553 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 -0.06 0.00 0.02 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 -0.04 -0.04 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 5 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 0.01 6 1 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 -0.17 0.23 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.18 0.47 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.05 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.40 -0.17 -0.23 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.18 -0.47 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 0.31 0.48 -0.13 0.27 0.53 -0.11 0.00 0.00 0.00 20 6 -0.31 0.48 0.13 0.27 -0.53 -0.11 0.00 0.00 0.00 21 8 -0.18 -0.34 0.07 -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 0.18 -0.34 -0.07 -0.16 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.1591 3053.7066 3061.5837 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0162 5.8915 5.9242 IR Inten -- 5.5658 8.8461 49.5722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 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 0.02 0.05 0.00 -0.02 -0.05 5 1 0.00 0.01 -0.03 -0.05 -0.25 0.66 -0.05 -0.26 0.65 6 1 0.00 -0.01 -0.03 0.05 -0.25 -0.65 -0.05 0.26 0.65 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 11 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.39 -0.18 0.23 0.00 0.00 0.00 0.01 -0.01 0.01 13 1 -0.05 0.19 0.47 0.00 0.00 -0.01 0.00 0.01 0.02 14 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.39 0.18 0.23 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.05 -0.19 0.47 0.00 0.00 0.01 0.00 -0.01 0.02 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 -- 3085.1952 3086.3963 3106.0672 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0216 6.0313 5.9532 IR Inten -- 35.3825 0.2175 5.2497 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 1 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.68 -0.02 0.00 0.72 -0.03 0.00 0.06 0.00 10 1 0.00 0.73 0.03 0.00 -0.68 -0.02 0.00 -0.06 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 12 1 0.01 0.00 0.01 0.03 -0.02 0.02 -0.40 0.17 -0.27 13 1 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 0.16 0.46 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 15 1 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.40 -0.17 -0.27 16 1 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.16 0.45 17 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 18 1 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 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 -- 3108.8312 3220.5396 3232.7531 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9847 6.5869 6.7195 IR Inten -- 2.0990 48.9499 40.2307 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.04 0.05 8 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 0.05 9 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 10 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.40 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.16 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.40 0.17 0.27 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.03 -0.42 0.57 0.03 0.42 -0.57 18 1 0.00 0.00 0.00 0.03 -0.42 -0.57 0.03 -0.42 -0.57 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 1380.375122048.951972739.32033 X 0.99996 0.00000 -0.00867 Y 0.00000 1.00000 -0.00001 Z 0.00867 0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04227 0.03162 Rotational constants (GHZ): 1.30743 0.88081 0.65883 Zero-point vibrational energy 503130.8 (Joules/Mol) 120.25114 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.88 213.24 240.89 282.21 363.38 (Kelvin) 490.14 550.46 581.65 649.45 727.54 850.03 889.34 940.03 957.06 996.11 1055.13 1166.74 1176.71 1240.43 1385.48 1393.94 1434.87 1463.05 1482.33 1491.81 1575.65 1585.12 1607.95 1613.47 1620.76 1657.73 1664.25 1671.80 1696.56 1743.70 1780.87 1804.02 1848.26 1865.90 1872.42 1891.70 1904.54 1953.48 1975.62 1985.50 2018.44 2022.73 2038.13 2042.53 2055.27 2610.85 3016.09 3126.95 4355.89 4388.49 4393.60 4404.93 4438.90 4440.63 4468.93 4472.91 4633.63 4651.20 Zero-point correction= 0.191632 (Hartree/Particle) Thermal correction to Energy= 0.200631 Thermal correction to Enthalpy= 0.201575 Thermal correction to Gibbs Free Energy= 0.157007 Sum of electronic and zero-point Energies= 0.031462 Sum of electronic and thermal Energies= 0.040460 Sum of electronic and thermal Enthalpies= 0.041404 Sum of electronic and thermal Free Energies= -0.003164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.898 36.462 93.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.120 30.501 21.937 Vibration 1 0.598 1.967 4.093 Vibration 2 0.618 1.905 2.695 Vibration 3 0.624 1.883 2.464 Vibration 4 0.636 1.845 2.169 Vibration 5 0.664 1.758 1.713 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.029 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.792 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.605542D-72 -72.217856 -166.287758 Total V=0 0.844770D+16 15.926739 36.672671 Vib (Bot) 0.650723D-86 -86.186604 -198.451989 Vib (Bot) 1 0.285578D+01 0.455725 1.049345 Vib (Bot) 2 0.136886D+01 0.136359 0.313979 Vib (Bot) 3 0.120468D+01 0.080872 0.186214 Vib (Bot) 4 0.101806D+01 0.007772 0.017895 Vib (Bot) 5 0.771836D+00 -0.112475 -0.258983 Vib (Bot) 6 0.544844D+00 -0.263728 -0.607255 Vib (Bot) 7 0.471727D+00 -0.326309 -0.751354 Vib (Bot) 8 0.439502D+00 -0.357040 -0.822114 Vib (Bot) 9 0.379476D+00 -0.420816 -0.968964 Vib (Bot) 10 0.323385D+00 -0.490280 -1.128910 Vib (Bot) 11 0.255127D+00 -0.593243 -1.365993 Vib (Bot) 12 0.237058D+00 -0.625146 -1.439451 Vib (V=0) 0.907801D+02 1.957991 4.508440 Vib (V=0) 1 0.339922D+01 0.531379 1.223546 Vib (V=0) 2 0.195732D+01 0.291662 0.671576 Vib (V=0) 3 0.180432D+01 0.256314 0.590184 Vib (V=0) 4 0.163421D+01 0.213309 0.491161 Vib (V=0) 5 0.141964D+01 0.152177 0.350401 Vib (V=0) 6 0.123950D+01 0.093245 0.214705 Vib (V=0) 7 0.118741D+01 0.074599 0.171771 Vib (V=0) 8 0.116570D+01 0.066588 0.153325 Vib (V=0) 9 0.112770D+01 0.052192 0.120176 Vib (V=0) 10 0.109546D+01 0.039598 0.091179 Vib (V=0) 11 0.106133D+01 0.025850 0.059522 Vib (V=0) 12 0.105335D+01 0.022573 0.051976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996397D+06 5.998432 13.811901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025004 0.000014903 0.000036102 2 6 -0.000004753 -0.000023497 0.000007261 3 6 0.000007050 0.000011705 0.000010589 4 6 0.000012657 -0.000000217 0.000011596 5 1 0.000000053 0.000001355 -0.000010061 6 1 -0.000000578 -0.000004922 -0.000009898 7 6 0.000023738 -0.000092332 -0.000000804 8 6 -0.000037466 0.000088281 0.000015229 9 1 0.000003689 -0.000012423 0.000003487 10 1 -0.000010753 0.000017962 0.000004335 11 6 -0.000026309 0.000024061 -0.000019499 12 1 -0.000008020 0.000004665 0.000000595 13 1 -0.000005826 0.000004357 -0.000003195 14 6 -0.000017718 -0.000038222 -0.000011537 15 1 0.000007331 -0.000006771 -0.000004636 16 1 0.000005913 -0.000001433 -0.000001223 17 1 0.000002184 0.000020025 -0.000015799 18 1 0.000021036 -0.000011202 -0.000013263 19 6 0.000028336 -0.000008541 0.000038160 20 6 -0.000017181 0.000015998 -0.000049070 21 8 -0.000011692 0.000014176 -0.000011281 22 8 -0.000006583 -0.000025665 -0.000004738 23 8 0.000009889 0.000007737 0.000027651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092332 RMS 0.000022658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101755 RMS 0.000012261 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 --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02954 Eigenvalues --- 0.03192 0.03655 0.03755 0.03902 0.04130 Eigenvalues --- 0.04174 0.04208 0.04526 0.04550 0.04678 Eigenvalues --- 0.04982 0.05324 0.06819 0.07188 0.07341 Eigenvalues --- 0.08080 0.08259 0.08354 0.09004 0.10305 Eigenvalues --- 0.10559 0.10990 0.11317 0.14124 0.17308 Eigenvalues --- 0.17356 0.19595 0.21747 0.27669 0.29971 Eigenvalues --- 0.29992 0.31601 0.32030 0.32113 0.32394 Eigenvalues --- 0.32472 0.33243 0.33616 0.34939 0.35690 Eigenvalues --- 0.36063 0.36485 0.37446 0.37819 0.39328 Eigenvalues --- 0.40684 0.42216 0.42233 0.52377 0.57463 Eigenvalues --- 0.70251 1.18747 1.19678 Angle between quadratic step and forces= 76.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018868 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90226 -0.00002 0.00000 -0.00007 -0.00007 2.90219 R2 2.92657 -0.00001 0.00000 -0.00006 -0.00006 2.92651 R3 2.11899 -0.00001 0.00000 -0.00002 -0.00002 2.11896 R4 2.85563 0.00001 0.00000 0.00007 0.00007 2.85570 R5 2.83958 0.00001 0.00000 0.00002 0.00002 2.83960 R6 2.11301 -0.00002 0.00000 -0.00006 -0.00006 2.11296 R7 2.90436 -0.00002 0.00000 -0.00004 -0.00004 2.90432 R8 2.90220 -0.00001 0.00000 -0.00001 -0.00001 2.90219 R9 2.83962 0.00000 0.00000 -0.00002 -0.00002 2.83960 R10 2.11299 -0.00001 0.00000 -0.00003 -0.00003 2.11296 R11 2.90438 -0.00003 0.00000 -0.00006 -0.00006 2.90432 R12 2.11898 -0.00001 0.00000 -0.00001 -0.00001 2.11896 R13 2.85573 -0.00001 0.00000 -0.00004 -0.00004 2.85570 R14 2.53950 0.00010 0.00000 0.00015 0.00015 2.53965 R15 2.06666 0.00003 0.00000 0.00006 0.00006 2.06671 R16 2.06665 0.00003 0.00000 0.00006 0.00006 2.06671 R17 2.11514 0.00000 0.00000 -0.00002 -0.00002 2.11512 R18 2.11508 0.00000 0.00000 0.00001 0.00001 2.11509 R19 2.88432 0.00004 0.00000 0.00009 0.00009 2.88441 R20 2.11509 0.00001 0.00000 0.00003 0.00003 2.11512 R21 2.11511 0.00000 0.00000 -0.00002 -0.00002 2.11509 R22 2.30505 0.00002 0.00000 0.00002 0.00002 2.30507 R23 2.64189 0.00002 0.00000 0.00008 0.00008 2.64196 R24 2.64205 -0.00002 0.00000 -0.00008 -0.00008 2.64196 R25 2.30508 -0.00002 0.00000 -0.00001 -0.00001 2.30507 A1 1.91294 0.00001 0.00000 0.00006 0.00006 1.91301 A2 1.91244 0.00000 0.00000 0.00003 0.00003 1.91247 A3 1.97912 -0.00001 0.00000 -0.00005 -0.00005 1.97907 A4 1.94279 0.00000 0.00000 0.00003 0.00003 1.94283 A5 1.81699 0.00000 0.00000 -0.00002 -0.00002 1.81697 A6 1.89838 0.00000 0.00000 -0.00007 -0.00007 1.89831 A7 1.89639 0.00001 0.00000 0.00007 0.00007 1.89646 A8 1.92633 0.00001 0.00000 -0.00003 -0.00003 1.92631 A9 1.86006 -0.00002 0.00000 -0.00003 -0.00003 1.86003 A10 1.95938 -0.00001 0.00000 0.00003 0.00003 1.95941 A11 1.87441 0.00001 0.00000 -0.00005 -0.00005 1.87435 A12 1.94355 0.00000 0.00000 0.00001 0.00001 1.94356 A13 1.89643 0.00001 0.00000 0.00003 0.00003 1.89646 A14 1.92630 0.00001 0.00000 0.00000 0.00000 1.92631 A15 1.86016 -0.00002 0.00000 -0.00013 -0.00013 1.86003 A16 1.95940 -0.00001 0.00000 0.00001 0.00001 1.95941 A17 1.87427 0.00001 0.00000 0.00009 0.00009 1.87435 A18 1.94356 0.00000 0.00000 -0.00001 -0.00001 1.94356 A19 1.91302 0.00001 0.00000 -0.00001 -0.00001 1.91301 A20 1.94283 0.00000 0.00000 0.00000 0.00000 1.94283 A21 1.81697 0.00000 0.00000 0.00000 0.00000 1.81697 A22 1.91242 0.00000 0.00000 0.00005 0.00005 1.91247 A23 1.97903 0.00000 0.00000 0.00005 0.00005 1.97907 A24 1.89841 0.00000 0.00000 -0.00009 -0.00009 1.89831 A25 1.99448 -0.00001 0.00000 -0.00004 -0.00004 1.99444 A26 2.08896 0.00000 0.00000 0.00002 0.00002 2.08897 A27 2.19973 0.00001 0.00000 0.00002 0.00002 2.19975 A28 1.99444 -0.00001 0.00000 0.00000 0.00000 1.99444 A29 2.08898 0.00000 0.00000 -0.00001 -0.00001 2.08897 A30 2.19975 0.00001 0.00000 0.00001 0.00001 2.19975 A31 1.90109 -0.00001 0.00000 0.00002 0.00002 1.90111 A32 1.91103 0.00000 0.00000 -0.00007 -0.00007 1.91096 A33 1.92044 0.00000 0.00000 0.00001 0.00001 1.92045 A34 1.87876 0.00000 0.00000 -0.00003 -0.00003 1.87873 A35 1.92468 0.00001 0.00000 0.00006 0.00006 1.92474 A36 1.92718 0.00000 0.00000 0.00001 0.00001 1.92718 A37 1.92046 0.00000 0.00000 -0.00001 -0.00001 1.92045 A38 1.90119 -0.00001 0.00000 -0.00007 -0.00007 1.90111 A39 1.91090 0.00000 0.00000 0.00006 0.00006 1.91096 A40 1.92472 0.00001 0.00000 0.00002 0.00002 1.92474 A41 1.92716 0.00000 0.00000 0.00003 0.00003 1.92718 A42 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87873 A43 2.32322 0.00000 0.00000 0.00003 0.00003 2.32325 A44 1.93848 0.00001 0.00000 0.00003 0.00003 1.93851 A45 2.02121 -0.00001 0.00000 -0.00007 -0.00007 2.02115 A46 1.93847 0.00001 0.00000 0.00004 0.00004 1.93851 A47 2.32347 -0.00003 0.00000 -0.00022 -0.00022 2.32325 A48 2.02098 0.00002 0.00000 0.00017 0.00017 2.02115 A49 1.91335 -0.00001 0.00000 -0.00006 -0.00006 1.91329 D1 -0.95110 0.00000 0.00000 0.00014 0.00014 -0.95097 D2 -3.10657 0.00000 0.00000 0.00007 0.00007 -3.10650 D3 1.06385 0.00000 0.00000 0.00009 0.00009 1.06394 D4 -3.08777 0.00000 0.00000 0.00003 0.00003 -3.08775 D5 1.03994 -0.00001 0.00000 -0.00004 -0.00004 1.03990 D6 -1.07282 0.00000 0.00000 -0.00001 -0.00001 -1.07283 D7 1.07081 0.00000 0.00000 0.00012 0.00012 1.07094 D8 -1.08466 0.00000 0.00000 0.00006 0.00006 -1.08460 D9 3.08577 0.00000 0.00000 0.00008 0.00008 3.08585 D10 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 -2.11839 0.00000 0.00000 -0.00021 -0.00021 -2.11860 D12 2.12253 0.00000 0.00000 -0.00010 -0.00010 2.12243 D13 2.11865 0.00000 0.00000 -0.00005 -0.00005 2.11860 D14 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D15 -2.04216 0.00000 0.00000 0.00000 0.00000 -2.04215 D16 -2.12231 0.00000 0.00000 -0.00012 -0.00012 -2.12243 D17 2.04233 0.00000 0.00000 -0.00018 -0.00018 2.04215 D18 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D19 -2.09603 -0.00001 0.00000 -0.00009 -0.00009 -2.09611 D20 1.07210 0.00000 0.00000 0.00007 0.00007 1.07217 D21 -0.01812 0.00000 0.00000 -0.00005 -0.00005 -0.01817 D22 -3.13318 0.00001 0.00000 0.00011 0.00011 -3.13307 D23 2.05472 -0.00001 0.00000 -0.00005 -0.00005 2.05468 D24 -1.06034 0.00000 0.00000 0.00011 0.00011 -1.06023 D25 0.99943 -0.00001 0.00000 -0.00005 -0.00005 0.99939 D26 -2.14758 -0.00001 0.00000 -0.00024 -0.00024 -2.14783 D27 3.13499 0.00000 0.00000 -0.00001 -0.00001 3.13497 D28 -0.01203 0.00000 0.00000 -0.00021 -0.00021 -0.01224 D29 -1.00620 0.00000 0.00000 -0.00002 -0.00002 -1.00622 D30 2.12997 0.00000 0.00000 -0.00021 -0.00021 2.12975 D31 -1.06905 0.00000 0.00000 0.00025 0.00025 -1.06880 D32 3.10226 0.00000 0.00000 0.00028 0.00028 3.10254 D33 1.05203 0.00000 0.00000 0.00032 0.00032 1.05235 D34 0.96065 0.00001 0.00000 0.00029 0.00029 0.96094 D35 -1.15122 0.00000 0.00000 0.00032 0.00032 -1.15090 D36 3.08174 0.00001 0.00000 0.00035 0.00035 3.08209 D37 3.11241 0.00001 0.00000 0.00030 0.00030 3.11270 D38 1.00053 0.00000 0.00000 0.00033 0.00033 1.00086 D39 -1.04970 0.00001 0.00000 0.00037 0.00037 -1.04933 D40 0.95089 0.00000 0.00000 0.00008 0.00008 0.95097 D41 3.08764 0.00000 0.00000 0.00010 0.00010 3.08775 D42 -1.07099 0.00000 0.00000 0.00006 0.00006 -1.07094 D43 3.10639 0.00000 0.00000 0.00012 0.00012 3.10650 D44 -1.04004 0.00000 0.00000 0.00014 0.00014 -1.03990 D45 1.08451 0.00000 0.00000 0.00009 0.00009 1.08460 D46 -1.06397 0.00000 0.00000 0.00003 0.00003 -1.06394 D47 1.07278 0.00000 0.00000 0.00005 0.00005 1.07283 D48 -3.08585 0.00000 0.00000 0.00001 0.00001 -3.08585 D49 -0.99946 0.00001 0.00000 0.00007 0.00007 -0.99939 D50 2.14778 0.00001 0.00000 0.00005 0.00005 2.14783 D51 -3.13501 0.00000 0.00000 0.00004 0.00004 -3.13497 D52 0.01222 0.00000 0.00000 0.00001 0.00001 0.01224 D53 1.00624 0.00000 0.00000 -0.00002 -0.00002 1.00622 D54 -2.12971 -0.00001 0.00000 -0.00004 -0.00004 -2.12975 D55 -3.10291 0.00001 0.00000 0.00037 0.00037 -3.10254 D56 -1.05266 0.00000 0.00000 0.00031 0.00031 -1.05235 D57 1.06852 0.00000 0.00000 0.00028 0.00028 1.06880 D58 1.15054 0.00000 0.00000 0.00036 0.00036 1.15090 D59 -3.08239 -0.00001 0.00000 0.00030 0.00030 -3.08209 D60 -0.96121 -0.00001 0.00000 0.00027 0.00027 -0.96094 D61 -1.00115 0.00000 0.00000 0.00029 0.00029 -1.00086 D62 1.04910 0.00000 0.00000 0.00023 0.00023 1.04933 D63 -3.11290 -0.00001 0.00000 0.00020 0.00020 -3.11270 D64 3.13293 0.00000 0.00000 0.00015 0.00015 3.13307 D65 0.01800 0.00000 0.00000 0.00017 0.00017 0.01817 D66 -1.07233 0.00000 0.00000 0.00016 0.00016 -1.07217 D67 2.09593 0.00001 0.00000 0.00018 0.00018 2.09611 D68 1.06004 0.00000 0.00000 0.00019 0.00019 1.06023 D69 -2.05489 0.00000 0.00000 0.00022 0.00022 -2.05468 D70 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D71 3.13559 0.00000 0.00000 -0.00004 -0.00004 3.13556 D72 -3.13570 0.00000 0.00000 0.00015 0.00015 -3.13556 D73 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D74 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D75 2.09807 0.00000 0.00000 -0.00046 -0.00046 2.09761 D76 -2.11098 0.00000 0.00000 -0.00047 -0.00047 -2.11145 D77 -2.09716 0.00000 0.00000 -0.00045 -0.00045 -2.09761 D78 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D79 2.07467 0.00000 0.00000 -0.00054 -0.00054 2.07413 D80 2.11190 0.00000 0.00000 -0.00045 -0.00045 2.11145 D81 -2.07359 -0.00001 0.00000 -0.00054 -0.00054 -2.07413 D82 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D83 -0.03038 0.00000 0.00000 -0.00020 -0.00020 -0.03058 D84 3.13284 0.00000 0.00000 -0.00019 -0.00019 3.13265 D85 0.03043 0.00000 0.00000 0.00015 0.00015 0.03058 D86 -3.13267 -0.00001 0.00000 0.00002 0.00002 -3.13265 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000840 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.874703D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1213 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5026 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1182 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5369 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5358 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5027 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5369 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1213 -DE/DX = 0.0 ! ! R13 R(4,19) 1.5112 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3438 -DE/DX = 0.0001 ! ! R15 R(7,18) 1.0936 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0936 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1193 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1193 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5263 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1193 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1193 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = 0.0 ! ! R23 R(19,22) 1.398 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3981 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5747 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.3952 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.3139 -DE/DX = 0.0 ! ! A5 A(4,1,20) 104.1059 -DE/DX = 0.0 ! ! A6 A(5,1,20) 108.7693 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.6552 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.3706 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.5736 -DE/DX = 0.0 ! ! A10 A(7,2,10) 112.2643 -DE/DX = 0.0 ! ! A11 A(7,2,14) 107.3955 -DE/DX = 0.0 ! ! A12 A(10,2,14) 111.3571 -DE/DX = 0.0 ! ! A13 A(4,3,8) 108.6573 -DE/DX = 0.0 ! ! A14 A(4,3,9) 110.3689 -DE/DX = 0.0 ! ! A15 A(4,3,11) 106.5792 -DE/DX = 0.0 ! ! A16 A(8,3,9) 112.2656 -DE/DX = 0.0 ! ! A17 A(8,3,11) 107.3875 -DE/DX = 0.0 ! ! A18 A(9,3,11) 111.358 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.608 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.3161 -DE/DX = 0.0 ! ! A21 A(1,4,19) 104.1047 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.5736 -DE/DX = 0.0 ! ! A23 A(3,4,19) 113.3898 -DE/DX = 0.0 ! ! A24 A(6,4,19) 108.7706 -DE/DX = 0.0 ! ! A25 A(2,7,8) 114.2755 -DE/DX = 0.0 ! ! A26 A(2,7,18) 119.6885 -DE/DX = 0.0 ! ! A27 A(8,7,18) 126.0352 -DE/DX = 0.0 ! ! A28 A(3,8,7) 114.273 -DE/DX = 0.0 ! ! A29 A(3,8,17) 119.69 -DE/DX = 0.0 ! ! A30 A(7,8,17) 126.0361 -DE/DX = 0.0 ! ! A31 A(3,11,12) 108.9243 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.4941 -DE/DX = 0.0 ! ! A33 A(3,11,14) 110.0333 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.6451 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.2761 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.4192 -DE/DX = 0.0 ! ! A37 A(2,14,11) 110.0344 -DE/DX = 0.0 ! ! A38 A(2,14,15) 108.9299 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.4866 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.2785 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.418 -DE/DX = 0.0 ! ! A42 A(15,14,16) 107.6448 -DE/DX = 0.0 ! ! A43 A(4,19,21) 133.1107 -DE/DX = 0.0 ! ! A44 A(4,19,22) 111.0669 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.807 -DE/DX = 0.0 ! ! A46 A(1,20,22) 111.0662 -DE/DX = 0.0 ! ! A47 A(1,20,23) 133.1252 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.7934 -DE/DX = 0.0 ! ! A49 A(19,22,20) 109.627 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -54.4943 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -177.9935 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 60.9542 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -176.9165 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 59.5844 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -61.468 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) 61.353 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) -62.1462 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) 176.8014 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0089 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.3746 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 121.6123 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.3896 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.006 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -117.0071 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) -121.5993 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 117.0172 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0041 -DE/DX = 0.0 ! ! D19 D(2,1,20,22) -120.0934 -DE/DX = 0.0 ! ! D20 D(2,1,20,23) 61.4267 -DE/DX = 0.0 ! ! D21 D(4,1,20,22) -1.0383 -DE/DX = 0.0 ! ! D22 D(4,1,20,23) -179.5182 -DE/DX = 0.0 ! ! D23 D(5,1,20,22) 117.727 -DE/DX = 0.0 ! ! D24 D(5,1,20,23) -60.7529 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) 57.2634 -DE/DX = 0.0 ! ! D26 D(1,2,7,18) -123.0473 -DE/DX = 0.0 ! ! D27 D(10,2,7,8) 179.6215 -DE/DX = 0.0 ! ! D28 D(10,2,7,18) -0.6892 -DE/DX = 0.0 ! ! D29 D(14,2,7,8) -57.6512 -DE/DX = 0.0 ! ! D30 D(14,2,7,18) 122.0382 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) -61.2523 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) 177.7463 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 60.2769 -DE/DX = 0.0 ! ! D34 D(7,2,14,11) 55.0414 -DE/DX = 0.0 ! ! D35 D(7,2,14,15) -65.96 -DE/DX = 0.0 ! ! D36 D(7,2,14,16) 176.5706 -DE/DX = 0.0 ! ! D37 D(10,2,14,11) 178.3277 -DE/DX = 0.0 ! ! D38 D(10,2,14,15) 57.3263 -DE/DX = 0.0 ! ! D39 D(10,2,14,16) -60.1432 -DE/DX = 0.0 ! ! D40 D(8,3,4,1) 54.4819 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 176.9089 -DE/DX = 0.0 ! ! D42 D(8,3,4,19) -61.3634 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) 177.983 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) -59.5899 -DE/DX = 0.0 ! ! D45 D(9,3,4,19) 62.1378 -DE/DX = 0.0 ! ! D46 D(11,3,4,1) -60.9612 -DE/DX = 0.0 ! ! D47 D(11,3,4,6) 61.4659 -DE/DX = 0.0 ! ! D48 D(11,3,4,19) -176.8064 -DE/DX = 0.0 ! ! D49 D(4,3,8,7) -57.2646 -DE/DX = 0.0 ! ! D50 D(4,3,8,17) 123.0587 -DE/DX = 0.0 ! ! D51 D(9,3,8,7) -179.6229 -DE/DX = 0.0 ! ! D52 D(9,3,8,17) 0.7004 -DE/DX = 0.0 ! ! D53 D(11,3,8,7) 57.6533 -DE/DX = 0.0 ! ! D54 D(11,3,8,17) -122.0234 -DE/DX = 0.0 ! ! D55 D(4,3,11,12) -177.7838 -DE/DX = 0.0 ! ! D56 D(4,3,11,13) -60.313 -DE/DX = 0.0 ! ! D57 D(4,3,11,14) 61.2219 -DE/DX = 0.0 ! ! D58 D(8,3,11,12) 65.9212 -DE/DX = 0.0 ! ! D59 D(8,3,11,13) -176.608 -DE/DX = 0.0 ! ! D60 D(8,3,11,14) -55.0732 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -57.3619 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 60.1089 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) -178.3563 -DE/DX = 0.0 ! ! D64 D(1,4,19,21) 179.5036 -DE/DX = 0.0 ! ! D65 D(1,4,19,22) 1.0313 -DE/DX = 0.0 ! ! D66 D(3,4,19,21) -61.4397 -DE/DX = 0.0 ! ! D67 D(3,4,19,22) 120.088 -DE/DX = 0.0 ! ! D68 D(6,4,19,21) 60.7356 -DE/DX = 0.0 ! ! D69 D(6,4,19,22) -117.7366 -DE/DX = 0.0 ! ! D70 D(2,7,8,3) 0.0037 -DE/DX = 0.0 ! ! D71 D(2,7,8,17) 179.6563 -DE/DX = 0.0 ! ! D72 D(18,7,8,3) -179.6626 -DE/DX = 0.0 ! ! D73 D(18,7,8,17) -0.0099 -DE/DX = 0.0 ! ! D74 D(3,11,14,2) 0.0216 -DE/DX = 0.0 ! ! D75 D(3,11,14,15) 120.2107 -DE/DX = 0.0 ! ! D76 D(3,11,14,16) -120.9504 -DE/DX = 0.0 ! ! D77 D(12,11,14,2) -120.1584 -DE/DX = 0.0 ! ! D78 D(12,11,14,15) 0.0307 -DE/DX = 0.0 ! ! D79 D(12,11,14,16) 118.8697 -DE/DX = 0.0 ! ! D80 D(13,11,14,2) 121.003 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) -118.8079 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) 0.0311 -DE/DX = 0.0 ! ! D83 D(4,19,22,20) -1.7404 -DE/DX = 0.0 ! ! D84 D(21,19,22,20) 179.4984 -DE/DX = 0.0 ! ! D85 D(1,20,22,19) 1.7432 -DE/DX = 0.0 ! ! D86 D(23,20,22,19) -179.489 -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||Endo adduct op tim freq||0,1|C,-1.3312054406,0.3079385879,-0.2234787745|C,0.204108241 4,0.3199063275,-0.2606334664|C,-0.680415996,2.7428378419,-0.2562614689 |C,-1.8622458353,1.7627191256,-0.2207191711|H,-1.6807319254,-0.2552448 383,0.6809624557|H,-2.4912005072,1.965334186,0.68521103|C,0.6500508712 ,1.1424524192,-1.4364257498|C,0.1891846386,2.4047991385,-1.4341912111| H,-1.0503327107,3.7974313274,-0.291531974|H,0.6006539052,-0.7248436719 ,-0.2996956996|C,0.1446207419,2.4812366504,1.0137929156|H,0.9975101913 ,3.2052460891,1.0481606882|H,-0.4915182283,2.6632733769,1.9165191531|C ,0.6677636208,1.0473754969,1.0113477626|H,1.7865039877,1.0425606715,1. 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 18:33:39 2013.