Entering Link 1 = C:\G09W\l1.exe PID= 6656. 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 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB ------------------------------ # opt=(calcall,ts,noeigen) am1 ------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------ AM1_TS ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.14948 -0.35487 -0.37439 C -1.60061 -0.69796 -0.20308 C -2.18802 1.85378 -0.18105 C -3.48828 1.1427 -0.08509 H -3.33092 -0.57288 -1.40611 H -3.79017 -0.94515 0.24689 H -4.2515 1.4516 -0.76845 H -3.8253 1.31366 0.91596 C -0.97942 -0.01072 -1.37498 H -0.37883 -0.49216 -2.11823 C -1.30317 1.30635 -1.37472 H -0.9633 1.95761 -2.1527 H -2.25997 2.91436 -0.30308 H -1.5041 -1.76357 -0.21089 C -0.25673 0.62448 0.93057 H 0.67022 0.20946 1.26735 C -0.32627 1.97849 0.98442 H 0.41087 2.43488 1.61151 C -1.55763 -0.00074 1.61292 C -1.71729 2.25275 1.59131 O -1.86708 -1.21783 1.69357 O -2.2669 3.38477 1.58556 O -2.31791 1.07089 2.19901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5956 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5624 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4938 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,19) 1.9457 calculate D2E/DX2 analytically ! ! R9 R(2,21) 1.9846 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4851 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5835 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R13 R(3,17) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,20) 1.8767 calculate D2E/DX2 analytically ! ! R15 R(3,22) 2.339 calculate D2E/DX2 analytically ! ! R16 R(4,7) 1.07 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! R18 R(6,21) 2.4219 calculate D2E/DX2 analytically ! ! R19 R(8,20) 2.4045 calculate D2E/DX2 analytically ! ! R20 R(8,23) 1.9943 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.3563 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R24 R(13,20) 2.0787 calculate D2E/DX2 analytically ! ! R25 R(13,22) 1.9464 calculate D2E/DX2 analytically ! ! R26 R(14,21) 2.0141 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R28 R(15,17) 1.3569 calculate D2E/DX2 analytically ! ! R29 R(15,19) 1.5965 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R31 R(17,20) 1.5422 calculate D2E/DX2 analytically ! ! R32 R(19,21) 1.2584 calculate D2E/DX2 analytically ! ! R33 R(19,23) 1.4387 calculate D2E/DX2 analytically ! ! R34 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R35 R(20,23) 1.4584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.3717 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 102.9622 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 113.5955 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.6973 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 106.9423 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 110.2391 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 102.7389 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 107.5116 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 121.267 calculate D2E/DX2 analytically ! ! A10 A(1,2,19) 92.5559 calculate D2E/DX2 analytically ! ! A11 A(1,2,21) 91.6384 calculate D2E/DX2 analytically ! ! A12 A(9,2,14) 114.515 calculate D2E/DX2 analytically ! ! A13 A(9,2,15) 82.7439 calculate D2E/DX2 analytically ! ! A14 A(9,2,19) 123.9286 calculate D2E/DX2 analytically ! ! A15 A(9,2,21) 157.8326 calculate D2E/DX2 analytically ! ! A16 A(14,2,15) 123.1822 calculate D2E/DX2 analytically ! ! A17 A(14,2,19) 111.2036 calculate D2E/DX2 analytically ! ! A18 A(15,2,21) 75.3459 calculate D2E/DX2 analytically ! ! A19 A(4,3,11) 111.8651 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 115.0303 calculate D2E/DX2 analytically ! ! A21 A(4,3,17) 137.2089 calculate D2E/DX2 analytically ! ! A22 A(4,3,20) 105.0926 calculate D2E/DX2 analytically ! ! A23 A(4,3,22) 103.5961 calculate D2E/DX2 analytically ! ! A24 A(11,3,13) 107.1136 calculate D2E/DX2 analytically ! ! A25 A(11,3,17) 86.9079 calculate D2E/DX2 analytically ! ! A26 A(11,3,20) 130.1833 calculate D2E/DX2 analytically ! ! A27 A(11,3,22) 144.534 calculate D2E/DX2 analytically ! ! A28 A(13,3,17) 93.5047 calculate D2E/DX2 analytically ! ! A29 A(17,3,22) 65.878 calculate D2E/DX2 analytically ! ! A30 A(1,4,3) 104.8991 calculate D2E/DX2 analytically ! ! A31 A(1,4,7) 108.2477 calculate D2E/DX2 analytically ! ! A32 A(1,4,8) 113.2456 calculate D2E/DX2 analytically ! ! A33 A(3,4,7) 116.4239 calculate D2E/DX2 analytically ! ! A34 A(3,4,8) 105.0529 calculate D2E/DX2 analytically ! ! A35 A(7,4,8) 109.0692 calculate D2E/DX2 analytically ! ! A36 A(1,6,21) 86.1863 calculate D2E/DX2 analytically ! ! A37 A(4,8,20) 92.8112 calculate D2E/DX2 analytically ! ! A38 A(4,8,23) 110.1437 calculate D2E/DX2 analytically ! ! A39 A(2,9,10) 124.8438 calculate D2E/DX2 analytically ! ! A40 A(2,9,11) 110.3245 calculate D2E/DX2 analytically ! ! A41 A(10,9,11) 124.8236 calculate D2E/DX2 analytically ! ! A42 A(3,11,9) 117.9854 calculate D2E/DX2 analytically ! ! A43 A(3,11,12) 121.0082 calculate D2E/DX2 analytically ! ! A44 A(9,11,12) 121.004 calculate D2E/DX2 analytically ! ! A45 A(2,15,16) 117.273 calculate D2E/DX2 analytically ! ! A46 A(2,15,17) 126.0851 calculate D2E/DX2 analytically ! ! A47 A(16,15,17) 114.7686 calculate D2E/DX2 analytically ! ! A48 A(16,15,19) 114.8027 calculate D2E/DX2 analytically ! ! A49 A(17,15,19) 109.3944 calculate D2E/DX2 analytically ! ! A50 A(3,17,15) 88.0388 calculate D2E/DX2 analytically ! ! A51 A(3,17,18) 156.5842 calculate D2E/DX2 analytically ! ! A52 A(15,17,18) 114.4304 calculate D2E/DX2 analytically ! ! A53 A(15,17,20) 103.8454 calculate D2E/DX2 analytically ! ! A54 A(18,17,20) 108.3544 calculate D2E/DX2 analytically ! ! A55 A(2,19,23) 129.4531 calculate D2E/DX2 analytically ! ! A56 A(15,19,21) 127.3385 calculate D2E/DX2 analytically ! ! A57 A(15,19,23) 108.2407 calculate D2E/DX2 analytically ! ! A58 A(21,19,23) 124.3569 calculate D2E/DX2 analytically ! ! A59 A(3,20,8) 55.3766 calculate D2E/DX2 analytically ! ! A60 A(3,20,23) 96.7732 calculate D2E/DX2 analytically ! ! A61 A(8,20,13) 68.8669 calculate D2E/DX2 analytically ! ! A62 A(8,20,17) 127.6439 calculate D2E/DX2 analytically ! ! A63 A(8,20,22) 88.1177 calculate D2E/DX2 analytically ! ! A64 A(13,20,17) 86.1841 calculate D2E/DX2 analytically ! ! A65 A(13,20,23) 122.0168 calculate D2E/DX2 analytically ! ! A66 A(17,20,22) 123.5118 calculate D2E/DX2 analytically ! ! A67 A(17,20,23) 113.0368 calculate D2E/DX2 analytically ! ! A68 A(22,20,23) 123.4385 calculate D2E/DX2 analytically ! ! A69 A(2,21,6) 60.4129 calculate D2E/DX2 analytically ! ! A70 A(6,21,14) 66.9701 calculate D2E/DX2 analytically ! ! A71 A(6,21,19) 92.7559 calculate D2E/DX2 analytically ! ! A72 A(14,21,19) 99.0413 calculate D2E/DX2 analytically ! ! A73 A(8,23,19) 103.1795 calculate D2E/DX2 analytically ! ! A74 A(19,23,20) 102.4884 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.8986 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 167.943 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 18.2868 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,19) 54.7567 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,21) 92.1027 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 47.542 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -73.6164 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) 136.7274 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,19) 173.1973 calculate D2E/DX2 analytically ! ! D10 D(5,1,2,21) -149.4566 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,9) 166.7453 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,14) 45.5869 calculate D2E/DX2 analytically ! ! D13 D(6,1,2,15) -104.0693 calculate D2E/DX2 analytically ! ! D14 D(6,1,2,19) -67.5994 calculate D2E/DX2 analytically ! ! D15 D(6,1,2,21) -30.2534 calculate D2E/DX2 analytically ! ! D16 D(2,1,4,3) 18.3492 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,7) 143.2807 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,8) -95.6532 calculate D2E/DX2 analytically ! ! D19 D(5,1,4,3) -96.1231 calculate D2E/DX2 analytically ! ! D20 D(5,1,4,7) 28.8084 calculate D2E/DX2 analytically ! ! D21 D(5,1,4,8) 149.8745 calculate D2E/DX2 analytically ! ! D22 D(6,1,4,3) 144.328 calculate D2E/DX2 analytically ! ! D23 D(6,1,4,7) -90.7405 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,8) 30.3256 calculate D2E/DX2 analytically ! ! D25 D(2,1,6,21) 24.4311 calculate D2E/DX2 analytically ! ! D26 D(4,1,6,21) -101.4134 calculate D2E/DX2 analytically ! ! D27 D(5,1,6,21) 139.3875 calculate D2E/DX2 analytically ! ! D28 D(1,2,9,10) -123.4312 calculate D2E/DX2 analytically ! ! D29 D(1,2,9,11) 55.5753 calculate D2E/DX2 analytically ! ! D30 D(14,2,9,10) -7.1896 calculate D2E/DX2 analytically ! ! D31 D(14,2,9,11) 171.8169 calculate D2E/DX2 analytically ! ! D32 D(15,2,9,10) 116.0623 calculate D2E/DX2 analytically ! ! D33 D(15,2,9,11) -64.9312 calculate D2E/DX2 analytically ! ! D34 D(19,2,9,10) 134.6116 calculate D2E/DX2 analytically ! ! D35 D(19,2,9,11) -46.3819 calculate D2E/DX2 analytically ! ! D36 D(21,2,9,10) 107.3287 calculate D2E/DX2 analytically ! ! D37 D(21,2,9,11) -73.6648 calculate D2E/DX2 analytically ! ! D38 D(1,2,15,16) 161.4522 calculate D2E/DX2 analytically ! ! D39 D(1,2,15,17) -35.014 calculate D2E/DX2 analytically ! ! D40 D(9,2,15,16) -98.0179 calculate D2E/DX2 analytically ! ! D41 D(9,2,15,17) 65.5159 calculate D2E/DX2 analytically ! ! D42 D(14,2,15,16) 16.5969 calculate D2E/DX2 analytically ! ! D43 D(14,2,15,17) -179.8693 calculate D2E/DX2 analytically ! ! D44 D(21,2,15,16) 78.5871 calculate D2E/DX2 analytically ! ! D45 D(21,2,15,17) -117.879 calculate D2E/DX2 analytically ! ! D46 D(1,2,19,23) -31.5001 calculate D2E/DX2 analytically ! ! D47 D(9,2,19,23) 75.7205 calculate D2E/DX2 analytically ! ! D48 D(14,2,19,23) -141.4006 calculate D2E/DX2 analytically ! ! D49 D(1,2,21,6) 13.5662 calculate D2E/DX2 analytically ! ! D50 D(9,2,21,6) 144.4756 calculate D2E/DX2 analytically ! ! D51 D(15,2,21,6) 135.5188 calculate D2E/DX2 analytically ! ! D52 D(11,3,4,1) 39.9182 calculate D2E/DX2 analytically ! ! D53 D(11,3,4,7) -79.6878 calculate D2E/DX2 analytically ! ! D54 D(11,3,4,8) 159.553 calculate D2E/DX2 analytically ! ! D55 D(13,3,4,1) 162.4199 calculate D2E/DX2 analytically ! ! D56 D(13,3,4,7) 42.8139 calculate D2E/DX2 analytically ! ! D57 D(13,3,4,8) -77.9453 calculate D2E/DX2 analytically ! ! D58 D(17,3,4,1) -70.4425 calculate D2E/DX2 analytically ! ! D59 D(17,3,4,7) 169.9515 calculate D2E/DX2 analytically ! ! D60 D(17,3,4,8) 49.1923 calculate D2E/DX2 analytically ! ! D61 D(20,3,4,1) -106.0071 calculate D2E/DX2 analytically ! ! D62 D(20,3,4,7) 134.3869 calculate D2E/DX2 analytically ! ! D63 D(20,3,4,8) 13.6277 calculate D2E/DX2 analytically ! ! D64 D(22,3,4,1) -139.4846 calculate D2E/DX2 analytically ! ! D65 D(22,3,4,7) 100.9094 calculate D2E/DX2 analytically ! ! D66 D(22,3,4,8) -19.8498 calculate D2E/DX2 analytically ! ! D67 D(4,3,11,9) -58.2939 calculate D2E/DX2 analytically ! ! D68 D(4,3,11,12) 122.2671 calculate D2E/DX2 analytically ! ! D69 D(13,3,11,9) 174.7954 calculate D2E/DX2 analytically ! ! D70 D(13,3,11,12) -4.6436 calculate D2E/DX2 analytically ! ! D71 D(17,3,11,9) 82.0772 calculate D2E/DX2 analytically ! ! D72 D(17,3,11,12) -97.3617 calculate D2E/DX2 analytically ! ! D73 D(20,3,11,9) 76.6287 calculate D2E/DX2 analytically ! ! D74 D(20,3,11,12) -102.8102 calculate D2E/DX2 analytically ! ! D75 D(22,3,11,9) 120.7057 calculate D2E/DX2 analytically ! ! D76 D(22,3,11,12) -58.7333 calculate D2E/DX2 analytically ! ! D77 D(4,3,17,15) 53.3514 calculate D2E/DX2 analytically ! ! D78 D(4,3,17,18) -110.8595 calculate D2E/DX2 analytically ! ! D79 D(11,3,17,15) -66.0331 calculate D2E/DX2 analytically ! ! D80 D(11,3,17,18) 129.756 calculate D2E/DX2 analytically ! ! D81 D(13,3,17,15) -173.0072 calculate D2E/DX2 analytically ! ! D82 D(13,3,17,18) 22.7819 calculate D2E/DX2 analytically ! ! D83 D(22,3,17,15) 137.3495 calculate D2E/DX2 analytically ! ! D84 D(22,3,17,18) -26.8614 calculate D2E/DX2 analytically ! ! D85 D(4,3,20,8) -7.0675 calculate D2E/DX2 analytically ! ! D86 D(4,3,20,23) 32.7625 calculate D2E/DX2 analytically ! ! D87 D(11,3,20,8) -144.1769 calculate D2E/DX2 analytically ! ! D88 D(11,3,20,23) -104.3469 calculate D2E/DX2 analytically ! ! D89 D(1,4,8,20) 103.6702 calculate D2E/DX2 analytically ! ! D90 D(1,4,8,23) 69.835 calculate D2E/DX2 analytically ! ! D91 D(3,4,8,20) -10.2396 calculate D2E/DX2 analytically ! ! D92 D(3,4,8,23) -44.0748 calculate D2E/DX2 analytically ! ! D93 D(7,4,8,20) -135.7284 calculate D2E/DX2 analytically ! ! D94 D(7,4,8,23) -169.5637 calculate D2E/DX2 analytically ! ! D95 D(1,6,21,2) -20.5138 calculate D2E/DX2 analytically ! ! D96 D(1,6,21,14) -54.4811 calculate D2E/DX2 analytically ! ! D97 D(1,6,21,19) 44.1743 calculate D2E/DX2 analytically ! ! D98 D(4,8,20,3) 9.5018 calculate D2E/DX2 analytically ! ! D99 D(4,8,20,13) 41.118 calculate D2E/DX2 analytically ! ! D100 D(4,8,20,17) -26.0364 calculate D2E/DX2 analytically ! ! D101 D(4,8,20,22) 106.2077 calculate D2E/DX2 analytically ! ! D102 D(4,8,23,19) -35.4024 calculate D2E/DX2 analytically ! ! D103 D(2,9,11,3) 1.8094 calculate D2E/DX2 analytically ! ! D104 D(2,9,11,12) -178.7516 calculate D2E/DX2 analytically ! ! D105 D(10,9,11,3) -179.1839 calculate D2E/DX2 analytically ! ! D106 D(10,9,11,12) 0.2551 calculate D2E/DX2 analytically ! ! D107 D(3,13,20,22) -154.8769 calculate D2E/DX2 analytically ! ! D108 D(2,15,17,3) 5.5842 calculate D2E/DX2 analytically ! ! D109 D(2,15,17,18) 178.7634 calculate D2E/DX2 analytically ! ! D110 D(2,15,17,20) 60.8479 calculate D2E/DX2 analytically ! ! D111 D(16,15,17,3) 169.4753 calculate D2E/DX2 analytically ! ! D112 D(16,15,17,18) -17.3455 calculate D2E/DX2 analytically ! ! D113 D(16,15,17,20) -135.261 calculate D2E/DX2 analytically ! ! D114 D(19,15,17,3) -59.8153 calculate D2E/DX2 analytically ! ! D115 D(19,15,17,18) 113.3638 calculate D2E/DX2 analytically ! ! D116 D(19,15,17,20) -4.5517 calculate D2E/DX2 analytically ! ! D117 D(16,15,19,21) -52.7648 calculate D2E/DX2 analytically ! ! D118 D(16,15,19,23) 124.4071 calculate D2E/DX2 analytically ! ! D119 D(17,15,19,21) 176.5442 calculate D2E/DX2 analytically ! ! D120 D(17,15,19,23) -6.2839 calculate D2E/DX2 analytically ! ! D121 D(15,17,20,8) -49.2252 calculate D2E/DX2 analytically ! ! D122 D(15,17,20,13) -108.7089 calculate D2E/DX2 analytically ! ! D123 D(15,17,20,22) -166.6771 calculate D2E/DX2 analytically ! ! D124 D(15,17,20,23) 14.5915 calculate D2E/DX2 analytically ! ! D125 D(18,17,20,8) -171.2688 calculate D2E/DX2 analytically ! ! D126 D(18,17,20,13) 129.2474 calculate D2E/DX2 analytically ! ! D127 D(18,17,20,22) 71.2793 calculate D2E/DX2 analytically ! ! D128 D(18,17,20,23) -107.4522 calculate D2E/DX2 analytically ! ! D129 D(15,19,21,6) -113.6422 calculate D2E/DX2 analytically ! ! D130 D(15,19,21,14) -46.5303 calculate D2E/DX2 analytically ! ! D131 D(23,19,21,6) 69.6118 calculate D2E/DX2 analytically ! ! D132 D(23,19,21,14) 136.7238 calculate D2E/DX2 analytically ! ! D133 D(2,19,23,8) 17.1411 calculate D2E/DX2 analytically ! ! D134 D(2,19,23,20) -72.4888 calculate D2E/DX2 analytically ! ! D135 D(15,19,23,8) 103.8832 calculate D2E/DX2 analytically ! ! D136 D(15,19,23,20) 14.2533 calculate D2E/DX2 analytically ! ! D137 D(21,19,23,8) -78.8405 calculate D2E/DX2 analytically ! ! D138 D(21,19,23,20) -168.4704 calculate D2E/DX2 analytically ! ! D139 D(3,20,23,19) 63.2737 calculate D2E/DX2 analytically ! ! D140 D(13,20,23,19) 82.3037 calculate D2E/DX2 analytically ! ! D141 D(17,20,23,19) -18.1009 calculate D2E/DX2 analytically ! ! D142 D(22,20,23,19) 163.1666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149481 -0.354874 -0.374389 2 6 0 -1.600608 -0.697956 -0.203081 3 6 0 -2.188025 1.853779 -0.181049 4 6 0 -3.488282 1.142696 -0.085089 5 1 0 -3.330915 -0.572876 -1.406114 6 1 0 -3.790172 -0.945150 0.246891 7 1 0 -4.251497 1.451598 -0.768450 8 1 0 -3.825296 1.313662 0.915957 9 6 0 -0.979420 -0.010723 -1.374984 10 1 0 -0.378833 -0.492159 -2.118229 11 6 0 -1.303172 1.306347 -1.374722 12 1 0 -0.963300 1.957608 -2.152699 13 1 0 -2.259970 2.914360 -0.303079 14 1 0 -1.504099 -1.763566 -0.210888 15 6 0 -0.256733 0.624477 0.930573 16 1 0 0.670222 0.209464 1.267350 17 6 0 -0.326271 1.978490 0.984421 18 1 0 0.410867 2.434880 1.611506 19 6 0 -1.557635 -0.000738 1.612916 20 6 0 -1.717290 2.252753 1.591308 21 8 0 -1.867078 -1.217829 1.693569 22 8 0 -2.266899 3.384772 1.585560 23 8 0 -2.317910 1.070892 2.199005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595638 0.000000 3 C 2.416593 2.618567 0.000000 4 C 1.562432 2.639173 1.485098 0.000000 5 H 1.070000 2.111137 2.948836 2.170958 0.000000 6 H 1.070000 2.248949 3.253307 2.135521 1.755543 7 H 2.152455 3.459398 2.182820 1.070000 2.313564 8 H 2.214888 3.201263 2.043479 1.070000 3.032400 9 C 2.414289 1.493827 2.522413 3.047719 2.417957 10 H 3.276632 2.280982 3.539670 4.058951 3.037831 11 C 2.677533 2.340607 1.583509 2.542566 2.764816 12 H 3.645455 3.355471 2.323388 3.363722 3.544903 13 H 3.388835 3.673361 1.070000 2.166810 3.811092 14 H 2.172194 1.070000 3.681552 3.521245 2.486678 15 C 3.321151 2.200000 2.544951 3.426811 4.042816 16 H 4.195702 2.853462 3.601556 4.471372 4.875302 17 C 3.906592 3.193346 2.200000 3.441034 4.609990 18 H 4.939897 4.141669 3.210167 4.444270 5.670411 19 C 2.570752 1.945714 2.656112 2.813904 3.547732 20 C 3.565789 3.455449 1.876705 2.679355 4.424082 21 O 2.581801 1.984579 3.612751 3.371054 3.488096 22 O 4.313387 4.506867 2.339032 3.051189 5.073975 23 O 3.057233 3.068121 2.508872 2.567491 4.089625 6 7 8 9 10 6 H 0.000000 7 H 2.643509 0.000000 8 H 2.356080 1.742958 0.000000 9 C 3.376974 3.634934 3.886053 0.000000 10 H 4.175671 4.538460 4.934103 1.070000 0.000000 11 C 3.726129 3.013517 3.407106 1.356277 2.154490 12 H 4.709059 3.603391 4.245272 2.116465 2.518759 13 H 4.188055 2.514442 2.549221 3.368218 4.293927 14 H 2.470930 4.265718 4.015851 2.168609 2.553557 15 C 3.926365 4.419157 3.634533 2.498268 3.249150 16 H 4.719066 5.469067 4.642457 3.122776 3.613161 17 C 4.592410 4.331001 3.562282 3.154419 3.966523 18 H 5.561969 5.326225 4.436890 4.102803 4.806465 19 C 2.782473 3.877767 2.712136 3.043349 3.943667 20 C 4.041148 3.554224 2.404512 3.803506 4.804859 21 O 2.421884 4.344287 3.293591 3.414828 4.155872 22 O 4.781278 3.635541 2.677026 4.685275 5.684491 23 O 3.169026 3.562230 1.994332 3.966716 4.984141 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.156290 2.453124 0.000000 14 H 3.289263 4.232048 4.739497 0.000000 15 C 2.621901 3.432643 3.283050 2.926022 0.000000 16 H 3.475339 4.173863 4.285876 3.287204 1.070000 17 C 2.640392 3.201212 2.504536 4.101101 1.356867 18 H 3.623407 4.035513 3.320980 4.961367 2.046196 19 C 3.270964 4.285814 3.558385 2.537063 1.596506 20 C 3.140782 3.830561 2.078684 4.407287 2.284969 21 O 4.012962 5.068923 4.606078 2.014085 2.563097 22 O 3.743246 4.208414 1.946355 5.505859 3.476925 23 O 3.722454 4.643119 3.108401 3.808415 2.461028 16 17 18 19 20 16 H 0.000000 17 C 2.050001 0.000000 18 H 2.266757 1.070000 0.000000 19 C 2.264276 2.414251 3.131650 0.000000 20 C 3.159144 1.542227 2.136031 2.259242 0.000000 21 O 2.942230 3.618485 4.305583 1.258400 3.475317 22 O 4.337109 2.470836 2.841372 3.459116 1.258400 23 O 3.246378 2.503113 3.106741 1.438718 1.458367 21 22 23 21 O 0.000000 22 O 4.621197 0.000000 23 O 2.386830 2.394359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528964 -0.232496 -1.304461 2 6 0 -1.712587 0.183383 0.225044 3 6 0 0.479442 -1.142991 -0.315913 4 6 0 -0.100507 -0.773972 -1.632348 5 1 0 -2.248426 -1.014724 -1.428531 6 1 0 -1.725832 0.563868 -1.991445 7 1 0 -0.197577 -1.563433 -2.348050 8 1 0 0.555221 -0.025027 -2.024778 9 6 0 -1.715541 -1.135300 0.926890 10 1 0 -2.501402 -1.488326 1.561472 11 6 0 -0.590139 -1.830651 0.627815 12 1 0 -0.425829 -2.810547 1.024935 13 1 0 1.325691 -1.796229 -0.361122 14 1 0 -2.629456 0.729528 0.302354 15 6 0 0.023893 0.555791 1.523485 16 1 0 -0.145629 1.112865 2.421167 17 6 0 1.212245 -0.097369 1.475642 18 1 0 1.936646 0.249488 2.182632 19 6 0 -0.181307 1.382678 0.173307 20 6 0 1.738715 0.197762 0.056420 21 8 0 -1.188694 2.057911 -0.162555 22 8 0 2.698940 -0.421315 -0.471106 23 8 0 1.027891 1.288594 -0.600579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083425 0.9974346 0.8923333 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 487.9516135472 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) = 0.329946041705 A.U. after 21 cycles Convg = 0.4953D-08 -V/T = 1.0070 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=3.14D-01 Max=5.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.60D-02 Max=8.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.68D-02 Max=5.28D-01 LinEq1: Iter= 3 NonCon= 72 RMS=6.65D-03 Max=7.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-03 Max=1.59D-02 LinEq1: Iter= 5 NonCon= 72 RMS=4.37D-04 Max=6.90D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.08D-04 Max=1.38D-03 LinEq1: Iter= 7 NonCon= 72 RMS=2.21D-05 Max=3.20D-04 LinEq1: Iter= 8 NonCon= 72 RMS=4.94D-06 Max=5.29D-05 LinEq1: Iter= 9 NonCon= 61 RMS=9.14D-07 Max=1.11D-05 LinEq1: Iter= 10 NonCon= 22 RMS=1.87D-07 Max=1.76D-06 LinEq1: Iter= 11 NonCon= 3 RMS=4.06D-08 Max=4.43D-07 LinEq1: Iter= 12 NonCon= 0 RMS=8.07D-09 Max=7.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 110.70 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 -- -1.57648 -1.43708 -1.39645 -1.34639 -1.26962 Alpha occ. eigenvalues -- -1.18659 -1.12135 -0.94725 -0.91163 -0.86503 Alpha occ. eigenvalues -- -0.81169 -0.79283 -0.70418 -0.67086 -0.66672 Alpha occ. eigenvalues -- -0.65364 -0.61735 -0.59621 -0.57691 -0.55032 Alpha occ. eigenvalues -- -0.54642 -0.53557 -0.52506 -0.52106 -0.50065 Alpha occ. eigenvalues -- -0.48534 -0.45760 -0.44596 -0.43037 -0.42607 Alpha occ. eigenvalues -- -0.41258 -0.39773 -0.36416 -0.31190 Alpha virt. eigenvalues -- -0.08199 -0.03574 0.00456 0.02913 0.04068 Alpha virt. eigenvalues -- 0.06699 0.08462 0.09760 0.09931 0.11263 Alpha virt. eigenvalues -- 0.11812 0.12708 0.13942 0.14170 0.14320 Alpha virt. eigenvalues -- 0.14923 0.15070 0.15508 0.15821 0.16606 Alpha virt. eigenvalues -- 0.16780 0.16999 0.17822 0.18158 0.18493 Alpha virt. eigenvalues -- 0.19077 0.20440 0.24344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171160 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.928805 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.239862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128861 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.896601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884562 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.886447 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871958 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.222452 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841971 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.106223 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860464 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.853594 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843306 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.239956 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833269 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.109822 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.795338 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.683882 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.709762 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.309117 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.365454 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.217135 Mulliken atomic charges: 1 1 C -0.171160 2 C 0.071195 3 C -0.239862 4 C -0.128861 5 H 0.103399 6 H 0.115438 7 H 0.113553 8 H 0.128042 9 C -0.222452 10 H 0.158029 11 C -0.106223 12 H 0.139536 13 H 0.146406 14 H 0.156694 15 C -0.239956 16 H 0.166731 17 C -0.109822 18 H 0.204662 19 C 0.316118 20 C 0.290238 21 O -0.309117 22 O -0.365454 23 O -0.217135 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047676 2 C 0.227889 3 C -0.093456 4 C 0.112733 9 C -0.064423 11 C 0.033314 15 C -0.073224 17 C 0.094840 19 C 0.316118 20 C 0.290238 21 O -0.309117 22 O -0.365454 23 O -0.217135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.111292 2 C 0.507747 3 C -0.262978 4 C -0.122614 5 H 0.056915 6 H 0.069912 7 H 0.082927 8 H 0.095460 9 C -0.386175 10 H 0.183642 11 C -0.068531 12 H 0.136571 13 H 0.089162 14 H 0.111019 15 C -0.394604 16 H 0.136517 17 C 0.042653 18 H 0.254739 19 C 0.445527 20 C 1.053575 21 O -0.659967 22 O -0.895746 23 O -0.364413 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015535 2 C 0.618766 3 C -0.173816 4 C 0.055774 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.202533 10 H 0.000000 11 C 0.068040 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.258087 16 H 0.000000 17 C 0.297393 18 H 0.000000 19 C 0.445527 20 C 1.053575 21 O -0.659967 22 O -0.895746 23 O -0.364413 Sum of APT charges= 0.00005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7454 Y= -1.4758 Z= 2.4959 Tot= 4.7366 N-N= 4.879516135472D+02 E-N=-8.778966851199D+02 KE=-4.722860619530D+01 Exact polarizability: 143.499 -14.679 96.632 -8.281 4.680 91.970 Approx polarizability: 136.588 -26.103 84.172 -9.344 -0.623 75.281 Calling FoFJK, ICntrl= 100127 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 0.031819013 0.035528561 0.032407900 2 6 -0.039223568 0.024136493 -0.180948302 3 6 0.035517295 -0.016471700 -0.179302525 4 6 0.053021492 -0.051014549 -0.005862876 5 1 -0.009611769 -0.007880052 -0.033998572 6 1 -0.013158562 -0.023673560 0.021251749 7 1 -0.018043264 0.015929365 -0.025321588 8 1 -0.030354787 -0.000820342 0.030201810 9 6 -0.024256794 -0.002429290 0.054809328 10 1 0.013519415 -0.010377130 -0.004396133 11 6 -0.053355961 0.026610480 0.055640975 12 1 0.005288366 0.018709233 -0.005859819 13 1 -0.008239809 0.030740558 -0.026428270 14 1 0.018603465 -0.027377609 0.007772378 15 6 -0.026645146 -0.068536921 0.063509368 16 1 0.017645773 -0.029068177 -0.015737076 17 6 -0.067855741 -0.013773655 0.073085550 18 1 0.028330192 0.040525530 -0.022635440 19 6 0.023909121 0.023100422 0.039526702 20 6 0.006081083 0.046621848 0.007579631 21 8 -0.000252172 0.037194501 0.080602530 22 8 0.006044174 -0.030090665 0.057974005 23 8 0.051218183 -0.017583343 -0.023871324 ------------------------------------------------------------------- Cartesian Forces: Max 0.180948302 RMS 0.045247554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070247322 RMS 0.012428582 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08850 -0.01633 -0.01096 0.00090 0.00267 Eigenvalues --- 0.00417 0.00805 0.00907 0.00973 0.00982 Eigenvalues --- 0.01265 0.01504 0.01702 0.01865 0.02085 Eigenvalues --- 0.02114 0.02358 0.02486 0.02675 0.02756 Eigenvalues --- 0.02819 0.03010 0.03181 0.03354 0.03625 Eigenvalues --- 0.03889 0.04111 0.04132 0.04677 0.04790 Eigenvalues --- 0.05009 0.05073 0.06408 0.07154 0.07923 Eigenvalues --- 0.08066 0.09323 0.09606 0.10609 0.11263 Eigenvalues --- 0.12875 0.14805 0.17222 0.17607 0.20904 Eigenvalues --- 0.23276 0.26402 0.29144 0.30646 0.32419 Eigenvalues --- 0.34305 0.35486 0.36748 0.39136 0.40014 Eigenvalues --- 0.40285 0.41241 0.42002 0.42801 0.50782 Eigenvalues --- 0.60625 0.63359 0.69253 Eigenvectors required to have negative eigenvalues: R7 R13 R9 A14 D110 1 -0.49038 -0.30160 0.19811 0.15212 0.14490 A15 D141 D127 A64 D129 1 0.13725 0.13718 0.13523 -0.13433 0.12779 RFO step: Lambda0=6.996321797D-07 Lambda=-1.45027584D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.01382203 RMS(Int)= 0.00055149 Iteration 2 RMS(Cart)= 0.00034106 RMS(Int)= 0.00036560 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00036560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01532 -0.02612 0.00000 -0.02816 -0.02809 2.98723 R2 2.95257 -0.02302 0.00000 -0.01745 -0.01728 2.93529 R3 2.02201 0.03602 0.00000 0.01894 0.01894 2.04095 R4 2.02201 0.03337 0.00000 0.01869 0.01856 2.04057 R5 2.82292 -0.03248 0.00000 -0.04680 -0.04650 2.77642 R6 2.02201 0.02013 0.00000 0.01057 0.01055 2.03255 R7 4.15740 -0.00159 0.00000 0.05926 0.05983 4.21723 R8 3.67687 0.02730 0.00000 0.06852 0.06894 3.74581 R9 3.75031 0.03375 0.00000 0.06883 0.06905 3.81936 R10 2.80643 -0.00130 0.00000 -0.00158 -0.00087 2.80555 R11 2.99240 -0.07025 0.00000 -0.11657 -0.11701 2.87538 R12 2.02201 0.02136 0.00000 0.01251 0.01277 2.03478 R13 4.15740 0.01272 0.00000 0.05946 0.05994 4.21734 R14 3.54646 0.02683 0.00000 0.13794 0.13797 3.68443 R15 4.42013 0.01321 0.00000 0.06402 0.06432 4.48445 R16 2.02201 0.03364 0.00000 0.01779 0.01779 2.03979 R17 2.02201 0.03210 0.00000 0.02087 0.02088 2.04289 R18 4.57670 0.01002 0.00000 0.00757 0.00749 4.58419 R19 4.54387 0.00122 0.00000 0.01338 0.01291 4.55678 R20 3.76874 0.01161 0.00000 0.00765 0.00760 3.77634 R21 2.02201 0.01531 0.00000 0.00894 0.00894 2.03094 R22 2.56299 0.03305 0.00000 0.03195 0.03176 2.59476 R23 2.02201 0.01733 0.00000 0.01094 0.01094 2.03295 R24 3.92814 0.02492 0.00000 0.06392 0.06358 3.99173 R25 3.67808 0.02091 0.00000 0.02286 0.02334 3.70142 R26 3.80607 0.03063 0.00000 0.05560 0.05566 3.86172 R27 2.02201 0.02161 0.00000 0.00989 0.00989 2.03190 R28 2.56411 0.04974 0.00000 0.01221 0.01244 2.57655 R29 3.01696 -0.03708 0.00000 -0.03670 -0.03754 2.97942 R30 2.02201 0.02354 0.00000 0.01272 0.01272 2.03473 R31 2.91439 -0.02251 0.00000 -0.01161 -0.01238 2.90200 R32 2.37803 -0.00957 0.00000 -0.01256 -0.01337 2.36467 R33 2.71878 -0.03001 0.00000 -0.00626 -0.00643 2.71236 R34 2.37803 -0.02509 0.00000 -0.02043 -0.02102 2.35701 R35 2.75591 -0.00448 0.00000 -0.02176 -0.02188 2.73403 A1 1.97871 0.00214 0.00000 -0.00209 -0.00217 1.97654 A2 1.79703 0.00150 0.00000 0.00392 0.00382 1.80085 A3 1.98261 -0.00668 0.00000 -0.00322 -0.00297 1.97964 A4 1.91458 -0.00281 0.00000 -0.00377 -0.00368 1.91090 A5 1.86649 0.00206 0.00000 0.00426 0.00409 1.87058 A6 1.92404 0.00384 0.00000 0.00063 0.00067 1.92470 A7 1.79313 -0.00036 0.00000 0.01749 0.01680 1.80993 A8 1.87643 0.00615 0.00000 0.01066 0.01035 1.88678 A9 2.11651 0.00767 0.00000 -0.00123 -0.00177 2.11474 A10 1.61541 0.00931 0.00000 0.00594 0.00562 1.62103 A11 1.59939 0.00714 0.00000 -0.00176 -0.00212 1.59727 A12 1.99866 0.01072 0.00000 0.02500 0.02496 2.02362 A13 1.44415 0.00471 0.00000 -0.00492 -0.00474 1.43942 A14 2.16296 -0.00877 0.00000 -0.02583 -0.02586 2.13711 A15 2.75470 -0.01544 0.00000 -0.03835 -0.03800 2.71670 A16 2.14994 -0.02233 0.00000 -0.03111 -0.03103 2.11891 A17 1.94087 -0.01221 0.00000 -0.02343 -0.02351 1.91736 A18 1.31503 -0.02115 0.00000 -0.03492 -0.03467 1.28036 A19 1.95241 -0.00033 0.00000 0.02726 0.02705 1.97946 A20 2.00766 0.00381 0.00000 0.01369 0.01165 2.01930 A21 2.39475 -0.01387 0.00000 -0.04330 -0.04337 2.35138 A22 1.83421 -0.00262 0.00000 -0.02840 -0.02853 1.80568 A23 1.80809 -0.00423 0.00000 -0.02711 -0.02765 1.78044 A24 1.86948 0.00334 0.00000 0.02716 0.02670 1.89618 A25 1.51683 0.00990 0.00000 0.00648 0.00673 1.52356 A26 2.27213 0.00061 0.00000 -0.01294 -0.01267 2.25946 A27 2.52259 0.00436 0.00000 -0.00080 -0.00130 2.52129 A28 1.63196 0.00049 0.00000 -0.02083 -0.02131 1.61065 A29 1.14979 -0.00977 0.00000 -0.01944 -0.01987 1.12991 A30 1.83083 0.00752 0.00000 0.00814 0.00791 1.83875 A31 1.88928 0.00201 0.00000 0.00404 0.00410 1.89338 A32 1.97651 -0.00439 0.00000 -0.00386 -0.00398 1.97253 A33 2.03198 -0.00556 0.00000 -0.01561 -0.01558 2.01640 A34 1.83352 -0.00211 0.00000 0.00955 0.00990 1.84342 A35 1.90362 0.00213 0.00000 -0.00245 -0.00255 1.90107 A36 1.50423 0.00290 0.00000 0.00981 0.00968 1.51391 A37 1.61986 0.00077 0.00000 0.02203 0.02190 1.64176 A38 1.92237 -0.00517 0.00000 0.01267 0.01265 1.93502 A39 2.17894 -0.00788 0.00000 0.00002 -0.00023 2.17871 A40 1.92553 0.00477 0.00000 0.01065 0.01107 1.93660 A41 2.17858 0.00312 0.00000 -0.01046 -0.01071 2.16787 A42 2.05923 -0.00344 0.00000 0.00122 0.00093 2.06016 A43 2.11199 -0.00775 0.00000 0.00272 0.00281 2.11480 A44 2.11192 0.01117 0.00000 -0.00409 -0.00401 2.10791 A45 2.04680 -0.00340 0.00000 -0.01108 -0.01118 2.03562 A46 2.20060 -0.01833 0.00000 -0.01919 -0.01913 2.18147 A47 2.00309 0.02063 0.00000 0.02594 0.02585 2.02894 A48 2.00369 -0.00263 0.00000 -0.00471 -0.00446 1.99923 A49 1.90929 -0.01577 0.00000 -0.00679 -0.00686 1.90243 A50 1.53657 0.00291 0.00000 0.00478 0.00475 1.54131 A51 2.73291 -0.00722 0.00000 -0.00835 -0.00846 2.72445 A52 1.99719 0.00483 0.00000 0.00603 0.00611 2.00330 A53 1.81244 0.00495 0.00000 0.00987 0.00970 1.82214 A54 1.89114 -0.01061 0.00000 -0.03057 -0.03035 1.86079 A55 2.25938 -0.01158 0.00000 -0.01430 -0.01411 2.24527 A56 2.22248 -0.00483 0.00000 0.01151 0.01188 2.23436 A57 1.88916 0.00899 0.00000 0.00074 0.00084 1.89000 A58 2.17044 -0.00419 0.00000 -0.01236 -0.01284 2.15760 A59 0.96650 0.00328 0.00000 -0.00471 -0.00470 0.96180 A60 1.68901 0.00105 0.00000 -0.00515 -0.00523 1.68378 A61 1.20195 0.00417 0.00000 -0.00700 -0.00723 1.19472 A62 2.22781 0.00070 0.00000 -0.02241 -0.02221 2.20559 A63 1.53794 -0.00548 0.00000 -0.02103 -0.02130 1.51664 A64 1.50420 0.00646 0.00000 -0.00873 -0.00881 1.49539 A65 2.12960 0.00557 0.00000 -0.00981 -0.01003 2.11956 A66 2.15569 0.01682 0.00000 0.02051 0.01985 2.17554 A67 1.97286 -0.01620 0.00000 -0.01360 -0.01359 1.95928 A68 2.15441 -0.00075 0.00000 -0.00593 -0.00636 2.14805 A69 1.05440 -0.00717 0.00000 -0.01263 -0.01247 1.04193 A70 1.16885 -0.00676 0.00000 -0.01090 -0.01089 1.15796 A71 1.61890 0.00797 0.00000 0.01502 0.01527 1.63417 A72 1.72860 0.00041 0.00000 -0.00223 -0.00223 1.72637 A73 1.80082 0.00614 0.00000 -0.00508 -0.00498 1.79584 A74 1.78876 0.01660 0.00000 0.01484 0.01476 1.80352 D1 -1.23741 0.00955 0.00000 0.02868 0.02894 -1.20847 D2 2.93116 -0.00532 0.00000 -0.01358 -0.01379 2.91737 D3 0.31916 0.01661 0.00000 0.03313 0.03303 0.35220 D4 0.95568 0.00317 0.00000 0.00725 0.00731 0.96299 D5 1.60750 -0.00501 0.00000 -0.00896 -0.00894 1.59856 D6 0.82976 0.00818 0.00000 0.02555 0.02581 0.85558 D7 -1.28485 -0.00669 0.00000 -0.01671 -0.01692 -1.30177 D8 2.38634 0.01523 0.00000 0.03000 0.02990 2.41624 D9 3.02286 0.00180 0.00000 0.00412 0.00417 3.02704 D10 -2.60851 -0.00638 0.00000 -0.01210 -0.01207 -2.62058 D11 2.91025 0.01035 0.00000 0.02714 0.02750 2.93775 D12 0.79564 -0.00452 0.00000 -0.01512 -0.01523 0.78041 D13 -1.81635 0.01741 0.00000 0.03159 0.03159 -1.78477 D14 -1.17983 0.00397 0.00000 0.00571 0.00586 -1.17397 D15 -0.52802 -0.00421 0.00000 -0.01051 -0.01038 -0.53840 D16 0.32025 0.00170 0.00000 0.01250 0.01249 0.33274 D17 2.50072 0.00062 0.00000 0.00095 0.00087 2.50159 D18 -1.66946 0.00190 0.00000 -0.00181 -0.00205 -1.67152 D19 -1.67767 0.00037 0.00000 0.01128 0.01138 -1.66629 D20 0.50280 -0.00072 0.00000 -0.00027 -0.00025 0.50255 D21 2.61580 0.00056 0.00000 -0.00302 -0.00317 2.61264 D22 2.51900 -0.00387 0.00000 0.01012 0.01024 2.52924 D23 -1.58372 -0.00496 0.00000 -0.00143 -0.00138 -1.58511 D24 0.52928 -0.00368 0.00000 -0.00419 -0.00430 0.52498 D25 0.42640 0.00619 0.00000 0.01550 0.01561 0.44201 D26 -1.77000 0.00648 0.00000 0.01719 0.01737 -1.75263 D27 2.43277 0.00650 0.00000 0.01884 0.01900 2.45177 D28 -2.15428 -0.00333 0.00000 -0.02868 -0.02918 -2.18346 D29 0.96997 -0.00313 0.00000 -0.01610 -0.01657 0.95341 D30 -0.12548 0.00893 0.00000 0.00685 0.00702 -0.11846 D31 2.99877 0.00912 0.00000 0.01943 0.01963 3.01840 D32 2.02567 -0.01208 0.00000 -0.02624 -0.02622 1.99945 D33 -1.13326 -0.01189 0.00000 -0.01366 -0.01361 -1.14687 D34 2.34942 -0.01154 0.00000 -0.03939 -0.03845 2.31096 D35 -0.80952 -0.01134 0.00000 -0.02681 -0.02584 -0.83536 D36 1.87324 0.00833 0.00000 0.00691 0.00600 1.87924 D37 -1.28569 0.00852 0.00000 0.01949 0.01861 -1.26709 D38 2.81787 -0.00687 0.00000 -0.01406 -0.01397 2.80390 D39 -0.61111 -0.00808 0.00000 -0.02840 -0.02796 -0.63907 D40 -1.71074 -0.00463 0.00000 0.00350 0.00290 -1.70784 D41 1.14347 -0.00583 0.00000 -0.01084 -0.01110 1.13237 D42 0.28967 0.00785 0.00000 0.02542 0.02486 0.31453 D43 -3.13931 0.00664 0.00000 0.01108 0.01087 -3.12844 D44 1.37160 0.00068 0.00000 0.01018 0.01053 1.38213 D45 -2.05738 -0.00052 0.00000 -0.00416 -0.00346 -2.06084 D46 -0.54978 0.00074 0.00000 -0.00013 -0.00009 -0.54987 D47 1.32157 0.00475 0.00000 0.01909 0.01770 1.33927 D48 -2.46791 -0.00765 0.00000 -0.00988 -0.00924 -2.47714 D49 0.23677 0.00688 0.00000 0.00825 0.00825 0.24502 D50 2.52157 -0.00443 0.00000 -0.02068 -0.01990 2.50167 D51 2.36525 0.01554 0.00000 0.01200 0.01201 2.37726 D52 0.69670 0.00165 0.00000 -0.02358 -0.02410 0.67261 D53 -1.39081 -0.00305 0.00000 -0.02537 -0.02575 -1.41656 D54 2.78473 -0.00083 0.00000 -0.01981 -0.02027 2.76446 D55 2.83476 0.00882 0.00000 0.04567 0.04589 2.88065 D56 0.74724 0.00412 0.00000 0.04387 0.04424 0.79148 D57 -1.36040 0.00635 0.00000 0.04944 0.04972 -1.31068 D58 -1.22945 -0.00315 0.00000 -0.03409 -0.03323 -1.26268 D59 2.96621 -0.00785 0.00000 -0.03589 -0.03487 2.93134 D60 0.85857 -0.00562 0.00000 -0.03032 -0.02940 0.82917 D61 -1.85017 0.00399 0.00000 -0.00151 -0.00199 -1.85216 D62 2.34549 -0.00071 0.00000 -0.00330 -0.00363 2.34186 D63 0.23785 0.00152 0.00000 0.00226 0.00184 0.23969 D64 -2.43447 0.01366 0.00000 0.01682 0.01614 -2.41833 D65 1.76120 0.00896 0.00000 0.01503 0.01449 1.77569 D66 -0.34644 0.01119 0.00000 0.02059 0.01997 -0.32648 D67 -1.01742 0.00869 0.00000 0.03567 0.03569 -0.98174 D68 2.13396 0.01020 0.00000 0.05258 0.05267 2.18663 D69 3.05075 0.00160 0.00000 -0.02045 -0.02087 3.02989 D70 -0.08105 0.00312 0.00000 -0.00354 -0.00388 -0.08493 D71 1.43252 -0.00180 0.00000 0.00046 0.00042 1.43294 D72 -1.69928 -0.00029 0.00000 0.01736 0.01741 -1.68188 D73 1.33742 0.00399 0.00000 0.00623 0.00613 1.34355 D74 -1.79438 0.00550 0.00000 0.02314 0.02311 -1.77127 D75 2.10671 -0.01157 0.00000 -0.03211 -0.03216 2.07455 D76 -1.02509 -0.01005 0.00000 -0.01520 -0.01518 -1.04027 D77 0.93116 0.00064 0.00000 0.02430 0.02336 0.95452 D78 -1.93486 -0.00632 0.00000 0.00059 -0.00030 -1.93516 D79 -1.15249 -0.00324 0.00000 -0.00267 -0.00259 -1.15508 D80 2.26467 -0.01020 0.00000 -0.02638 -0.02624 2.23843 D81 -3.01954 -0.00704 0.00000 -0.03099 -0.03037 -3.04992 D82 0.39762 -0.01400 0.00000 -0.05471 -0.05403 0.34359 D83 2.39720 -0.00928 0.00000 -0.01605 -0.01584 2.38136 D84 -0.46882 -0.01624 0.00000 -0.03976 -0.03950 -0.50832 D85 -0.12335 -0.00250 0.00000 -0.00216 -0.00194 -0.12530 D86 0.57181 0.00580 0.00000 -0.00167 -0.00123 0.57058 D87 -2.51636 0.00132 0.00000 0.00784 0.00751 -2.50885 D88 -1.82120 0.00962 0.00000 0.00833 0.00822 -1.81297 D89 1.80939 0.00301 0.00000 0.00370 0.00380 1.81319 D90 1.21885 0.00197 0.00000 0.00576 0.00582 1.22467 D91 -0.17871 -0.00259 0.00000 -0.00976 -0.00955 -0.18827 D92 -0.76925 -0.00362 0.00000 -0.00770 -0.00753 -0.77678 D93 -2.36891 0.00419 0.00000 0.00458 0.00462 -2.36428 D94 -2.95944 0.00315 0.00000 0.00664 0.00664 -2.95280 D95 -0.35803 -0.00111 0.00000 -0.00561 -0.00548 -0.36352 D96 -0.95087 -0.00407 0.00000 -0.00169 -0.00165 -0.95253 D97 0.77099 -0.00689 0.00000 -0.01029 -0.01054 0.76045 D98 0.16584 0.00077 0.00000 0.00255 0.00228 0.16812 D99 0.71764 0.00209 0.00000 -0.00428 -0.00447 0.71317 D100 -0.45442 -0.01103 0.00000 -0.00117 -0.00104 -0.45546 D101 1.85367 0.00783 0.00000 -0.00796 -0.00787 1.84580 D102 -0.61789 -0.00826 0.00000 -0.00282 -0.00276 -0.62064 D103 0.03158 0.00150 0.00000 -0.00035 -0.00043 0.03115 D104 -3.11980 -0.00012 0.00000 -0.01722 -0.01730 -3.13710 D105 -3.12735 0.00156 0.00000 0.01235 0.01222 -3.11513 D106 0.00445 -0.00006 0.00000 -0.00452 -0.00466 -0.00021 D107 -2.70311 0.00890 0.00000 0.01887 0.01880 -2.68432 D108 0.09746 -0.00658 0.00000 -0.01109 -0.01126 0.08620 D109 3.12001 -0.00589 0.00000 -0.00369 -0.00368 3.11633 D110 1.06200 0.00129 0.00000 0.02396 0.02381 1.08581 D111 2.95790 -0.01101 0.00000 -0.03020 -0.03046 2.92744 D112 -0.30274 -0.01032 0.00000 -0.02281 -0.02287 -0.32561 D113 -2.36075 -0.00314 0.00000 0.00484 0.00462 -2.35614 D114 -1.04397 -0.01129 0.00000 -0.02064 -0.02052 -1.06450 D115 1.97857 -0.01061 0.00000 -0.01324 -0.01294 1.96564 D116 -0.07944 -0.00342 0.00000 0.01441 0.01455 -0.06489 D117 -0.92092 0.01267 0.00000 0.02315 0.02308 -0.89784 D118 2.17131 0.01205 0.00000 0.02011 0.02009 2.19141 D119 3.08128 0.00047 0.00000 -0.00288 -0.00299 3.07828 D120 -0.10968 -0.00015 0.00000 -0.00592 -0.00598 -0.11566 D121 -0.85914 0.00719 0.00000 -0.00946 -0.00983 -0.86898 D122 -1.89733 -0.00419 0.00000 -0.00364 -0.00368 -1.90101 D123 -2.90906 -0.00468 0.00000 0.02723 0.02780 -2.88126 D124 0.25467 0.00173 0.00000 -0.02125 -0.02118 0.23349 D125 -2.98920 0.00414 0.00000 -0.00664 -0.00707 -2.99628 D126 2.25579 -0.00724 0.00000 -0.00081 -0.00092 2.25487 D127 1.24406 -0.00773 0.00000 0.03005 0.03056 1.27462 D128 -1.87539 -0.00132 0.00000 -0.01842 -0.01842 -1.89382 D129 -1.98343 0.00057 0.00000 0.00207 0.00228 -1.98115 D130 -0.81211 -0.00506 0.00000 -0.00665 -0.00647 -0.81858 D131 1.21496 0.00095 0.00000 0.00507 0.00518 1.22014 D132 2.38628 -0.00468 0.00000 -0.00364 -0.00356 2.38271 D133 0.29917 0.00511 0.00000 -0.00370 -0.00386 0.29531 D134 -1.26517 0.00243 0.00000 -0.01501 -0.01497 -1.28014 D135 1.81310 0.00808 0.00000 0.00792 0.00775 1.82086 D136 0.24877 0.00540 0.00000 -0.00339 -0.00336 0.24540 D137 -1.37603 0.00744 0.00000 0.00581 0.00577 -1.37026 D138 -2.94036 0.00476 0.00000 -0.00549 -0.00535 -2.94571 D139 1.10433 -0.00221 0.00000 -0.00164 -0.00158 1.10275 D140 1.43647 -0.00432 0.00000 -0.00996 -0.00979 1.42668 D141 -0.31592 -0.00420 0.00000 0.01646 0.01636 -0.29956 D142 2.84779 0.00194 0.00000 -0.03236 -0.03212 2.81568 Item Value Threshold Converged? Maximum Force 0.070247 0.000450 NO RMS Force 0.012429 0.000300 NO Maximum Displacement 0.100573 0.001800 NO RMS Displacement 0.013827 0.001200 NO Predicted change in Energy=-5.134060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154302 -0.360623 -0.380011 2 6 0 -1.618059 -0.701741 -0.230200 3 6 0 -2.188944 1.849533 -0.234270 4 6 0 -3.481289 1.131523 -0.098436 5 1 0 -3.356222 -0.584194 -1.417169 6 1 0 -3.790060 -0.952882 0.261124 7 1 0 -4.260975 1.444742 -0.776016 8 1 0 -3.807278 1.308499 0.916984 9 6 0 -0.995476 -0.009862 -1.366995 10 1 0 -0.371207 -0.480148 -2.104669 11 6 0 -1.321529 1.323949 -1.368546 12 1 0 -0.952080 1.980013 -2.136930 13 1 0 -2.256763 2.920670 -0.320716 14 1 0 -1.513183 -1.772102 -0.216026 15 6 0 -0.251382 0.616240 0.942592 16 1 0 0.674842 0.179808 1.270866 17 6 0 -0.326917 1.976792 0.989340 18 1 0 0.401299 2.447556 1.627645 19 6 0 -1.538599 0.007099 1.619213 20 6 0 -1.703081 2.261870 1.608368 21 8 0 -1.862728 -1.197817 1.713756 22 8 0 -2.275070 3.370027 1.585660 23 8 0 -2.292795 1.080958 2.200721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580774 0.000000 3 C 2.416184 2.614369 0.000000 4 C 1.553288 2.617220 1.484635 0.000000 5 H 1.080025 2.108062 2.947001 2.167576 0.000000 6 H 1.079821 2.240996 3.265351 2.137608 1.772234 7 H 2.154272 3.448233 2.179600 1.079413 2.312193 8 H 2.212362 3.185872 2.058423 1.081050 3.038752 9 C 2.399521 1.469221 2.482898 3.015173 2.430123 10 H 3.276332 2.262162 3.497138 4.036714 3.064930 11 C 2.678440 2.342474 1.521588 2.512921 2.789866 12 H 3.662666 3.357223 2.273098 3.357423 3.587912 13 H 3.402349 3.679402 1.076758 2.179431 3.833419 14 H 2.170815 1.075580 3.684186 3.509745 2.500133 15 C 3.336238 2.231663 2.580730 3.432427 4.080386 16 H 4.204736 2.878841 3.640699 4.478188 4.904968 17 C 3.915704 3.213856 2.231718 3.442063 4.639680 18 H 4.955689 4.177017 3.245569 4.448122 5.708010 19 C 2.596654 1.982195 2.693123 2.826427 3.587896 20 C 3.596826 3.488632 1.949718 2.711620 4.470663 21 O 2.598638 2.021119 3.631469 3.365948 3.522748 22 O 4.307512 4.506474 2.373071 3.049925 5.081510 23 O 3.079047 3.089120 2.555518 2.588667 4.122225 6 7 8 9 10 6 H 0.000000 7 H 2.654434 0.000000 8 H 2.354633 1.758025 0.000000 9 C 3.368941 3.623343 3.854980 0.000000 10 H 4.184377 4.538812 4.912864 1.074730 0.000000 11 C 3.732751 3.001005 3.376809 1.373086 2.167892 12 H 4.733568 3.617650 4.234321 2.134077 2.528012 13 H 4.206417 2.530322 2.556382 3.357613 4.278245 14 H 2.466367 4.267556 4.004584 2.167543 2.557387 15 C 3.930495 4.440368 3.622745 2.505967 3.240713 16 H 4.715710 5.491091 4.635577 3.127979 3.594996 17 C 4.594198 4.344696 3.544681 3.153741 3.951128 18 H 5.567572 5.340414 4.417534 4.117980 4.806079 19 C 2.799116 3.900676 2.708076 3.035245 3.932875 20 C 4.062656 3.591073 2.411342 3.809758 4.804081 21 O 2.425849 4.351284 3.270741 3.413853 4.161737 22 O 4.768347 3.637040 2.654182 4.666817 5.662779 23 O 3.184391 3.587065 1.998353 3.949876 4.966481 11 12 13 14 15 11 C 0.000000 12 H 1.075791 0.000000 13 H 2.126530 2.426040 0.000000 14 H 3.309164 4.252420 4.752472 0.000000 15 C 2.643374 3.440103 3.305738 2.939169 0.000000 16 H 3.501579 4.183382 4.317380 3.287591 1.075233 17 C 2.641039 3.188166 2.516239 4.112706 1.363449 18 H 3.634253 4.027686 3.329450 4.986972 2.061313 19 C 3.272296 4.283107 3.573231 2.556228 1.576641 20 C 3.144407 3.830235 2.112331 4.431411 2.293205 21 O 4.019053 5.075004 4.610453 2.043537 2.545964 22 O 3.717931 4.188092 1.958705 5.501639 3.477383 23 O 3.707030 4.628286 3.121455 3.819478 2.442585 16 17 18 19 20 16 H 0.000000 17 C 2.076519 0.000000 18 H 2.311883 1.076731 0.000000 19 C 2.247330 2.396791 3.117548 0.000000 20 C 3.178586 1.535674 2.112644 2.260789 0.000000 21 O 2.921175 3.600228 4.292084 1.251327 3.464972 22 O 4.356440 2.468198 2.831194 3.442789 1.247276 23 O 3.237834 2.476820 3.074759 1.435318 1.446788 21 22 23 21 O 0.000000 22 O 4.588206 0.000000 23 O 2.369580 2.370327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556153 -0.265061 -1.281664 2 6 0 -1.725437 0.197848 0.220304 3 6 0 0.426186 -1.204382 -0.268771 4 6 0 -0.148323 -0.844612 -1.589622 5 1 0 -2.296877 -1.044338 -1.384176 6 1 0 -1.740199 0.522631 -1.996983 7 1 0 -0.259436 -1.661277 -2.286647 8 1 0 0.526910 -0.113219 -2.011276 9 6 0 -1.717544 -1.062212 0.975814 10 1 0 -2.488047 -1.374383 1.656929 11 6 0 -0.593123 -1.797636 0.692629 12 1 0 -0.428988 -2.753578 1.157989 13 1 0 1.289701 -1.847096 -0.294619 14 1 0 -2.625261 0.782898 0.290350 15 6 0 0.049035 0.635857 1.500818 16 1 0 -0.124194 1.237189 2.375185 17 6 0 1.228435 -0.047192 1.462666 18 1 0 1.984129 0.319141 2.136517 19 6 0 -0.148542 1.395754 0.133588 20 6 0 1.758521 0.185150 0.040231 21 8 0 -1.132280 2.075500 -0.235229 22 8 0 2.673216 -0.474747 -0.492278 23 8 0 1.049557 1.245615 -0.642398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3042528 1.0006832 0.8906535 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 487.8187390864 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) = 0.278918232057 A.U. after 18 cycles Convg = 0.5628D-08 -V/T = 1.0059 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=3.06D-01 Max=5.20D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.38D-02 Max=9.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.30D-02 Max=4.19D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.62D-03 Max=6.29D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-03 Max=1.32D-02 LinEq1: Iter= 5 NonCon= 72 RMS=4.05D-04 Max=4.41D-03 LinEq1: Iter= 6 NonCon= 72 RMS=9.41D-05 Max=9.05D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.04D-05 Max=1.92D-04 LinEq1: Iter= 8 NonCon= 72 RMS=4.81D-06 Max=5.83D-05 LinEq1: Iter= 9 NonCon= 51 RMS=1.01D-06 Max=1.57D-05 LinEq1: Iter= 10 NonCon= 16 RMS=1.89D-07 Max=1.95D-06 LinEq1: Iter= 11 NonCon= 3 RMS=3.26D-08 Max=3.10D-07 LinEq1: Iter= 12 NonCon= 0 RMS=5.62D-09 Max=5.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 108.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.025107019 0.028254324 0.030495400 2 6 -0.037671777 0.015187483 -0.177901479 3 6 0.024677816 -0.010889227 -0.178399917 4 6 0.044975766 -0.043435435 0.000921814 5 1 -0.009367290 -0.007221858 -0.026473560 6 1 -0.009220833 -0.019368094 0.016702498 7 1 -0.013810035 0.013925844 -0.020145639 8 1 -0.026536473 -0.001246473 0.022661578 9 6 -0.020844724 -0.003594936 0.047645148 10 1 0.013289938 -0.007250654 -0.002004668 11 6 -0.046998814 0.022019164 0.046343007 12 1 0.007138294 0.015026946 -0.003439513 13 1 -0.007568338 0.025715916 -0.020322719 14 1 0.017239454 -0.021989735 0.008987604 15 6 -0.021220684 -0.048950474 0.065114367 16 1 0.014312046 -0.025051589 -0.018013205 17 6 -0.055692138 -0.019082197 0.070594143 18 1 0.026998682 0.035675440 -0.025354256 19 6 0.022980670 0.018211912 0.036067233 20 6 0.009575018 0.037846275 0.014519637 21 8 -0.001151060 0.031998386 0.077191610 22 8 0.002374940 -0.021831038 0.054133131 23 8 0.041412524 -0.013949978 -0.019322215 ------------------------------------------------------------------- Cartesian Forces: Max 0.178399917 RMS 0.041996742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059456382 RMS 0.010752252 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.06763 -0.01142 -0.00459 0.00146 0.00410 Eigenvalues --- 0.00631 0.00859 0.00951 0.01001 0.01043 Eigenvalues --- 0.01354 0.01491 0.01786 0.01861 0.02110 Eigenvalues --- 0.02130 0.02346 0.02497 0.02649 0.02716 Eigenvalues --- 0.02838 0.02985 0.03156 0.03333 0.03635 Eigenvalues --- 0.03736 0.04046 0.04153 0.04640 0.04802 Eigenvalues --- 0.05115 0.05166 0.06527 0.07624 0.07866 Eigenvalues --- 0.08411 0.09673 0.09947 0.11117 0.11434 Eigenvalues --- 0.13482 0.16128 0.18798 0.21096 0.23599 Eigenvalues --- 0.24786 0.27526 0.29080 0.30870 0.31766 Eigenvalues --- 0.34165 0.34383 0.37359 0.38618 0.39078 Eigenvalues --- 0.39450 0.40350 0.40793 0.41418 0.50069 Eigenvalues --- 0.64707 0.67398 0.67998 Eigenvectors required to have negative eigenvalues: R7 R13 A14 A15 R9 1 -0.50803 -0.34410 0.15669 0.15272 0.15240 R5 R11 D110 D47 D129 1 0.14970 0.14494 0.13399 -0.12745 0.12659 RFO step: Lambda0=4.584114478D-03 Lambda=-1.24402489D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.01841586 RMS(Int)= 0.00322176 Iteration 2 RMS(Cart)= 0.00128182 RMS(Int)= 0.00136554 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00136526 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00136526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98723 -0.02105 0.00000 -0.02806 -0.02922 2.95801 R2 2.93529 -0.01777 0.00000 -0.01875 -0.01977 2.91552 R3 2.04095 0.02867 0.00000 0.02426 0.02426 2.06521 R4 2.04057 0.02653 0.00000 0.02409 0.02440 2.06497 R5 2.77642 -0.02785 0.00000 -0.02057 -0.01889 2.75754 R6 2.03255 0.01609 0.00000 0.01395 0.01404 2.04660 R7 4.21723 0.00456 0.00000 -0.02049 -0.02113 4.19610 R8 3.74581 0.02773 0.00000 0.07501 0.07546 3.82127 R9 3.81936 0.03328 0.00000 0.11305 0.11319 3.93255 R10 2.80555 0.00001 0.00000 0.00668 0.00838 2.81394 R11 2.87538 -0.05946 0.00000 -0.06345 -0.06436 2.81103 R12 2.03478 0.01749 0.00000 0.01604 0.01535 2.05013 R13 4.21734 0.01593 0.00000 -0.01720 -0.01786 4.19948 R14 3.68443 0.02750 0.00000 0.06167 0.06306 3.74749 R15 4.48445 0.01556 0.00000 0.03641 0.03701 4.52146 R16 2.03979 0.02666 0.00000 0.02156 0.02156 2.06135 R17 2.04289 0.02574 0.00000 0.02536 0.02621 2.06910 R18 4.58419 0.00877 0.00000 0.02188 0.02231 4.60650 R19 4.55678 0.00140 0.00000 -0.02460 -0.02512 4.53165 R20 3.77634 0.01050 0.00000 0.01924 0.01952 3.79586 R21 2.03094 0.01227 0.00000 0.01077 0.01077 2.04172 R22 2.59476 0.02854 0.00000 0.01551 0.01634 2.61110 R23 2.03295 0.01407 0.00000 0.01163 0.01163 2.04458 R24 3.99173 0.02293 0.00000 0.06717 0.06736 4.05908 R25 3.70142 0.01953 0.00000 0.05701 0.05719 3.75861 R26 3.86172 0.02848 0.00000 0.06730 0.06694 3.92867 R27 2.03190 0.01700 0.00000 0.01118 0.01118 2.04308 R28 2.57655 0.03737 0.00000 0.02462 0.02422 2.60077 R29 2.97942 -0.03056 0.00000 -0.04588 -0.04660 2.93282 R30 2.03473 0.01883 0.00000 0.01216 0.01216 2.04689 R31 2.90200 -0.01792 0.00000 -0.02201 -0.02317 2.87884 R32 2.36467 -0.00833 0.00000 -0.01306 -0.01341 2.35126 R33 2.71236 -0.02415 0.00000 -0.01643 -0.01667 2.69568 R34 2.35701 -0.01877 0.00000 -0.01242 -0.01320 2.34381 R35 2.73403 -0.00393 0.00000 -0.01196 -0.01180 2.72223 A1 1.97654 0.00159 0.00000 0.00032 -0.00012 1.97642 A2 1.80085 0.00130 0.00000 0.00222 0.00256 1.80342 A3 1.97964 -0.00530 0.00000 -0.00484 -0.00499 1.97465 A4 1.91090 -0.00239 0.00000 -0.00469 -0.00488 1.90602 A5 1.87058 0.00189 0.00000 0.00643 0.00683 1.87741 A6 1.92470 0.00295 0.00000 0.00007 0.00010 1.92480 A7 1.80993 0.00106 0.00000 0.00525 0.00491 1.81484 A8 1.88678 0.00576 0.00000 0.01553 0.01507 1.90186 A9 2.11474 0.00521 0.00000 0.00417 0.00400 2.11873 A10 1.62103 0.00697 0.00000 0.00430 0.00455 1.62558 A11 1.59727 0.00469 0.00000 -0.00186 -0.00151 1.59577 A12 2.02362 0.01016 0.00000 0.02036 0.02039 2.04401 A13 1.43942 0.00331 0.00000 0.01749 0.01749 1.45691 A14 2.13711 -0.00854 0.00000 0.00292 0.00252 2.13963 A15 2.71670 -0.01451 0.00000 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0.00000 -0.02149 -0.02135 2.28961 D35 -0.83536 -0.01017 0.00000 -0.01671 -0.01641 -0.85177 D36 1.87924 0.00609 0.00000 0.00573 0.00543 1.88466 D37 -1.26709 0.00688 0.00000 0.01050 0.01037 -1.25671 D38 2.80390 -0.00652 0.00000 -0.01137 -0.01006 2.79384 D39 -0.63907 -0.00856 0.00000 -0.03269 -0.03219 -0.67127 D40 -1.70784 -0.00339 0.00000 0.00504 0.00610 -1.70174 D41 1.13237 -0.00542 0.00000 -0.01628 -0.01603 1.11634 D42 0.31453 0.00766 0.00000 0.03277 0.03287 0.34740 D43 -3.12844 0.00562 0.00000 0.01145 0.01074 -3.11771 D44 1.38213 0.00193 0.00000 0.01362 0.01491 1.39704 D45 -2.06084 -0.00011 0.00000 -0.00769 -0.00722 -2.06806 D46 -0.54987 0.00021 0.00000 -0.00907 -0.00898 -0.55885 D47 1.33927 0.00404 0.00000 0.00101 0.00081 1.34009 D48 -2.47714 -0.00660 0.00000 -0.01969 -0.01918 -2.49632 D49 0.24502 0.00593 0.00000 0.00617 0.00619 0.25121 D50 2.50167 -0.00406 0.00000 -0.00799 -0.00763 2.49404 D51 2.37726 0.01276 0.00000 0.01623 0.01646 2.39372 D52 0.67261 -0.00057 0.00000 -0.00858 -0.00820 0.66440 D53 -1.41656 -0.00440 0.00000 -0.01422 -0.01416 -1.43072 D54 2.76446 -0.00232 0.00000 -0.01072 -0.01048 2.75398 D55 2.88065 0.00917 0.00000 0.01871 0.01981 2.90046 D56 0.79148 0.00534 0.00000 0.01307 0.01386 0.80534 D57 -1.31068 0.00742 0.00000 0.01657 0.01754 -1.29314 D58 -1.26268 -0.00311 0.00000 -0.00558 -0.00484 -1.26753 D59 2.93134 -0.00694 0.00000 -0.01122 -0.01080 2.92054 D60 0.82917 -0.00486 0.00000 -0.00772 -0.00712 0.82205 D61 -1.85216 0.00323 0.00000 0.00759 0.00762 -1.84454 D62 2.34186 -0.00060 0.00000 0.00194 0.00166 2.34352 D63 0.23969 0.00148 0.00000 0.00544 0.00535 0.24504 D64 -2.41833 0.01121 0.00000 0.02001 0.01994 -2.39839 D65 1.77569 0.00738 0.00000 0.01436 0.01398 1.78967 D66 -0.32648 0.00946 0.00000 0.01786 0.01767 -0.30881 D67 -0.98174 0.00915 0.00000 0.02064 0.02119 -0.96055 D68 2.18663 0.01125 0.00000 0.02813 0.02866 2.21529 D69 3.02989 0.00045 0.00000 -0.00190 -0.00144 3.02845 D70 -0.08493 0.00255 0.00000 0.00559 0.00603 -0.07890 D71 1.43294 -0.00196 0.00000 -0.02110 -0.02171 1.41123 D72 -1.68188 0.00015 0.00000 -0.01361 -0.01424 -1.69612 D73 1.34355 0.00318 0.00000 -0.02000 -0.01986 1.32369 D74 -1.77127 0.00528 0.00000 -0.01250 -0.01239 -1.78366 D75 2.07455 -0.01114 0.00000 -0.03038 -0.03087 2.04368 D76 -1.04027 -0.00904 0.00000 -0.02289 -0.02340 -1.06367 D77 0.95452 0.00062 0.00000 0.00285 0.00249 0.95701 D78 -1.93516 -0.00670 0.00000 -0.13141 -0.12662 -2.06178 D79 -1.15508 -0.00284 0.00000 -0.00315 -0.00320 -1.15828 D80 2.23843 -0.01016 0.00000 -0.13741 -0.13231 2.10612 D81 -3.04992 -0.00689 0.00000 -0.01330 -0.01428 -3.06420 D82 0.34359 -0.01420 0.00000 -0.14756 -0.14339 0.20020 D83 2.38136 -0.00788 0.00000 -0.01862 -0.01853 2.36283 D84 -0.50832 -0.01520 0.00000 -0.15288 -0.14764 -0.65595 D85 -0.12530 -0.00210 0.00000 -0.00310 -0.00308 -0.12838 D86 0.57058 0.00436 0.00000 0.00188 0.00187 0.57245 D87 -2.50885 0.00160 0.00000 0.02128 0.02124 -2.48761 D88 -1.81297 0.00807 0.00000 0.02627 0.02619 -1.78678 D89 1.81319 0.00258 0.00000 0.00407 0.00450 1.81769 D90 1.22467 0.00192 0.00000 0.00504 0.00561 1.23029 D91 -0.18827 -0.00272 0.00000 -0.01006 -0.01017 -0.19844 D92 -0.77678 -0.00338 0.00000 -0.00909 -0.00906 -0.78584 D93 -2.36428 0.00361 0.00000 0.00455 0.00475 -2.35953 D94 -2.95280 0.00295 0.00000 0.00552 0.00586 -2.94694 D95 -0.36352 -0.00127 0.00000 -0.00090 -0.00068 -0.36420 D96 -0.95253 -0.00300 0.00000 0.00578 0.00574 -0.94679 D97 0.76045 -0.00656 0.00000 -0.01531 -0.01552 0.74493 D98 0.16812 0.00087 0.00000 0.00390 0.00382 0.17194 D99 0.71317 0.00154 0.00000 -0.00447 -0.00448 0.70870 D100 -0.45546 -0.00985 0.00000 -0.01285 -0.01327 -0.46873 D101 1.84580 0.00623 0.00000 0.00280 0.00271 1.84851 D102 -0.62064 -0.00686 0.00000 -0.01281 -0.01342 -0.63406 D103 0.03115 0.00116 0.00000 -0.00044 -0.00052 0.03063 D104 -3.13710 -0.00115 0.00000 -0.00816 -0.00830 3.13778 D105 -3.11513 0.00192 0.00000 0.00428 0.00438 -3.11075 D106 -0.00021 -0.00039 0.00000 -0.00345 -0.00339 -0.00360 D107 -2.68432 0.00801 0.00000 0.01012 0.00985 -2.67447 D108 0.08620 -0.00547 0.00000 -0.00783 -0.00882 0.07738 D109 3.11633 -0.00430 0.00000 0.02506 0.03493 -3.13192 D110 1.08581 0.00174 0.00000 0.02723 0.02775 1.11356 D111 2.92744 -0.01080 0.00000 -0.03375 -0.03627 2.89118 D112 -0.32561 -0.00963 0.00000 -0.00086 0.00749 -0.31812 D113 -2.35614 -0.00359 0.00000 0.00131 0.00031 -2.35583 D114 -1.06450 -0.01004 0.00000 -0.03376 -0.03575 -1.10025 D115 1.96564 -0.00887 0.00000 -0.00088 0.00801 1.97364 D116 -0.06489 -0.00283 0.00000 0.00130 0.00082 -0.06407 D117 -0.89784 0.01186 0.00000 0.00468 0.00479 -0.89305 D118 2.19141 0.01144 0.00000 0.02345 0.02459 2.21600 D119 3.07828 0.00047 0.00000 -0.01437 -0.01471 3.06357 D120 -0.11566 0.00004 0.00000 0.00441 0.00509 -0.11057 D121 -0.86898 0.00581 0.00000 -0.01406 -0.01413 -0.88311 D122 -1.90101 -0.00357 0.00000 -0.02850 -0.02892 -1.92993 D123 -2.88126 -0.00273 0.00000 -0.00842 -0.00729 -2.88855 D124 0.23349 0.00155 0.00000 -0.01046 -0.01023 0.22325 D125 -2.99628 0.00283 0.00000 -0.08250 -0.08467 -3.08095 D126 2.25487 -0.00655 0.00000 -0.09694 -0.09946 2.15541 D127 1.27462 -0.00571 0.00000 -0.07687 -0.07783 1.19679 D128 -1.89382 -0.00143 0.00000 -0.07891 -0.08077 -1.97459 D129 -1.98115 0.00104 0.00000 0.02479 0.02602 -1.95514 D130 -0.81858 -0.00390 0.00000 0.01163 0.01231 -0.80627 D131 1.22014 0.00120 0.00000 0.00253 0.00292 1.22305 D132 2.38271 -0.00373 0.00000 -0.01063 -0.01079 2.37192 D133 0.29531 0.00389 0.00000 0.00608 0.00598 0.30129 D134 -1.28014 0.00182 0.00000 0.01669 0.01700 -1.26314 D135 1.82086 0.00647 0.00000 -0.01682 -0.01794 1.80292 D136 0.24540 0.00439 0.00000 -0.00621 -0.00691 0.23849 D137 -1.37026 0.00611 0.00000 0.00135 0.00103 -1.36922 D138 -2.94571 0.00403 0.00000 0.01195 0.01206 -2.93365 D139 1.10275 -0.00123 0.00000 0.00123 0.00048 1.10324 D140 1.42668 -0.00302 0.00000 -0.00111 -0.00138 1.42530 D141 -0.29956 -0.00327 0.00000 0.01407 0.01421 -0.28535 D142 2.81568 0.00123 0.00000 0.01259 0.01194 2.82762 Item Value Threshold Converged? Maximum Force 0.059456 0.000450 NO RMS Force 0.010752 0.000300 NO Maximum Displacement 0.111700 0.001800 NO RMS Displacement 0.018735 0.001200 NO Predicted change in Energy=-4.991806D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145953 -0.353805 -0.379658 2 6 0 -1.623871 -0.693752 -0.245846 3 6 0 -2.175450 1.859279 -0.271574 4 6 0 -3.464177 1.131306 -0.108570 5 1 0 -3.364312 -0.583163 -1.425632 6 1 0 -3.779221 -0.952479 0.279606 7 1 0 -4.253431 1.455827 -0.788020 8 1 0 -3.795400 1.302484 0.920916 9 6 0 -1.007215 0.000676 -1.371389 10 1 0 -0.377167 -0.476202 -2.108246 11 6 0 -1.327390 1.344773 -1.380100 12 1 0 -0.950302 2.009770 -2.145726 13 1 0 -2.247015 2.939151 -0.347214 14 1 0 -1.505710 -1.769520 -0.204914 15 6 0 -0.256806 0.575212 0.958898 16 1 0 0.670849 0.120699 1.277898 17 6 0 -0.349061 1.948002 0.991322 18 1 0 0.359076 2.501900 1.595464 19 6 0 -1.521673 0.000503 1.650614 20 6 0 -1.705489 2.252107 1.614549 21 8 0 -1.858204 -1.192262 1.760946 22 8 0 -2.288432 3.346760 1.599102 23 8 0 -2.275442 1.072639 2.213858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565312 0.000000 3 C 2.418946 2.612062 0.000000 4 C 1.542826 2.595459 1.489071 0.000000 5 H 1.092862 2.105530 2.951401 2.164262 0.000000 6 H 1.092734 2.233511 3.283575 2.142917 1.793427 7 H 2.160564 3.439364 2.178875 1.090820 2.313993 8 H 2.203763 3.172039 2.087174 1.094922 3.041018 9 C 2.383985 1.459226 2.455355 2.984911 2.428933 10 H 3.266370 2.251695 3.472989 4.014027 3.066013 11 C 2.682018 2.351598 1.487531 2.495639 2.805006 12 H 3.677821 3.372279 2.244121 3.352800 3.615146 13 H 3.413605 3.687352 1.084881 2.192427 3.849420 14 H 2.173748 1.083012 3.690688 3.501381 2.520317 15 C 3.316922 2.220483 2.616120 3.425778 4.084655 16 H 4.188153 2.872432 3.677627 4.476836 4.907853 17 C 3.873049 3.183487 2.222268 3.403043 4.619546 18 H 4.933699 4.187445 3.212882 4.404489 5.701601 19 C 2.624086 2.022126 2.752686 2.854254 3.633081 20 C 3.583654 3.485085 1.983088 2.705239 4.475840 21 O 2.635051 2.081018 3.680175 3.387213 3.576820 22 O 4.283108 4.491236 2.392654 3.034263 5.074527 23 O 3.085265 3.097551 2.608864 2.609637 4.144056 6 7 8 9 10 6 H 0.000000 7 H 2.676684 0.000000 8 H 2.344440 1.775885 0.000000 9 C 3.364269 3.604955 3.837101 0.000000 10 H 4.183616 4.527820 4.901415 1.080431 0.000000 11 C 3.747460 2.987408 3.374542 1.381732 2.179236 12 H 4.760245 3.613984 4.242538 2.153902 2.551459 13 H 4.229106 2.533824 2.585407 3.349727 4.273430 14 H 2.463974 4.277014 3.993418 2.177787 2.562997 15 C 3.899061 4.449743 3.612757 2.514645 3.244584 16 H 4.685234 5.504464 4.633728 3.138315 3.594523 17 C 4.548112 4.318843 3.506979 3.131716 3.935083 18 H 5.548848 5.296271 4.376446 4.114011 4.809221 19 C 2.807910 3.940483 2.719825 3.065480 3.958051 20 C 4.043736 3.591435 2.398048 3.804254 4.802844 21 O 2.437657 4.387108 3.268354 3.458150 4.204385 22 O 4.737823 3.624251 2.628678 4.654203 5.657949 23 O 3.178645 3.615320 2.008680 3.951138 4.968192 11 12 13 14 15 11 C 0.000000 12 H 1.081943 0.000000 13 H 2.110594 2.404134 0.000000 14 H 3.333419 4.284654 4.768791 0.000000 15 C 2.685011 3.489639 3.354857 2.900343 0.000000 16 H 3.543483 4.232957 4.370194 3.241769 1.081151 17 C 2.635272 3.194742 2.525131 4.072934 1.376268 18 H 3.610691 3.994141 3.279771 4.996381 2.120532 19 C 3.321149 4.333107 3.626719 2.564415 1.551982 20 C 3.151846 3.843007 2.147975 4.418579 2.310960 21 O 4.072404 5.132191 4.654470 2.078962 2.516291 22 O 3.715803 4.195458 1.988971 5.481190 3.495546 23 O 3.726847 4.651901 3.169190 3.810619 2.428425 16 17 18 19 20 16 H 0.000000 17 C 2.112198 0.000000 18 H 2.422431 1.083166 0.000000 19 C 2.227221 2.366946 3.130055 0.000000 20 C 3.209863 1.523414 2.079710 2.259382 0.000000 21 O 2.890209 3.568066 4.311676 1.244233 3.450860 22 O 4.389531 2.467201 2.779047 3.433366 1.240293 23 O 3.234632 2.443726 3.060373 1.426495 1.440542 21 22 23 21 O 0.000000 22 O 4.562237 0.000000 23 O 2.347125 2.355784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543068 -0.256904 -1.284151 2 6 0 -1.724741 0.205637 0.200185 3 6 0 0.396552 -1.254177 -0.237909 4 6 0 -0.154332 -0.867028 -1.566057 5 1 0 -2.306207 -1.030219 -1.402256 6 1 0 -1.703131 0.546787 -2.007012 7 1 0 -0.265429 -1.696084 -2.266208 8 1 0 0.539487 -0.136525 -1.994815 9 6 0 -1.736698 -1.040751 0.958944 10 1 0 -2.523054 -1.329170 1.641433 11 6 0 -0.617907 -1.808541 0.698201 12 1 0 -0.464954 -2.764977 1.180317 13 1 0 1.262164 -1.907907 -0.255772 14 1 0 -2.604701 0.833307 0.268124 15 6 0 0.022428 0.676822 1.487013 16 1 0 -0.167839 1.290382 2.356628 17 6 0 1.192357 -0.047049 1.449696 18 1 0 1.999653 0.236212 2.113988 19 6 0 -0.113128 1.425202 0.134164 20 6 0 1.756801 0.159866 0.049918 21 8 0 -1.063430 2.123924 -0.261851 22 8 0 2.656713 -0.507843 -0.481730 23 8 0 1.077270 1.233885 -0.628226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899467 1.0138937 0.8853844 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 487.6153222169 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) = 0.229305543893 A.U. after 18 cycles Convg = 0.2861D-08 -V/T = 1.0048 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=2.95D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.80D-02 Max=9.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.92D-02 Max=3.25D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.60D-03 Max=5.27D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-03 Max=1.39D-02 LinEq1: Iter= 5 NonCon= 72 RMS=3.53D-04 Max=3.86D-03 LinEq1: Iter= 6 NonCon= 72 RMS=7.96D-05 Max=7.94D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.62D-05 Max=1.82D-04 LinEq1: Iter= 8 NonCon= 72 RMS=4.24D-06 Max=5.47D-05 LinEq1: Iter= 9 NonCon= 45 RMS=8.95D-07 Max=1.27D-05 LinEq1: Iter= 10 NonCon= 7 RMS=1.44D-07 Max=1.11D-06 LinEq1: Iter= 11 NonCon= 3 RMS=2.34D-08 Max=1.90D-07 LinEq1: Iter= 12 NonCon= 0 RMS=3.94D-09 Max=3.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 106.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.016528987 0.018814491 0.027869555 2 6 -0.028736714 0.012139477 -0.166015944 3 6 0.015313737 -0.000964987 -0.164496144 4 6 0.036797601 -0.033930562 0.007415247 5 1 -0.008534365 -0.006458596 -0.017622005 6 1 -0.004635925 -0.013879590 0.010852776 7 1 -0.008346925 0.011226894 -0.014404670 8 1 -0.021776152 -0.001141679 0.013305408 9 6 -0.015742790 -0.000460785 0.036738151 10 1 0.011256948 -0.004289628 -0.000057344 11 6 -0.034541916 0.011245983 0.033974809 12 1 0.007112245 0.010416059 -0.001293086 13 1 -0.007019413 0.020635246 -0.014597384 14 1 0.016009867 -0.014816339 0.010039215 15 6 -0.018669147 -0.032532064 0.062008282 16 1 0.010561326 -0.019439338 -0.019292676 17 6 -0.045003173 -0.018164626 0.062859405 18 1 0.024472192 0.026918758 -0.030053231 19 6 0.019846411 0.009958645 0.034821308 20 6 0.010738235 0.024728039 0.022504400 21 8 -0.004286371 0.022842716 0.071101567 22 8 -0.001008228 -0.014540808 0.048711876 23 8 0.029663570 -0.008307305 -0.014369515 ------------------------------------------------------------------- Cartesian Forces: Max 0.166015944 RMS 0.036942982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042964982 RMS 0.008627776 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.07163 -0.00776 0.00187 0.00369 0.00482 Eigenvalues --- 0.00748 0.00897 0.00977 0.01043 0.01140 Eigenvalues --- 0.01406 0.01548 0.01814 0.01937 0.02119 Eigenvalues --- 0.02145 0.02383 0.02446 0.02566 0.02738 Eigenvalues --- 0.02871 0.02986 0.03164 0.03257 0.03635 Eigenvalues --- 0.03671 0.04005 0.04174 0.04468 0.04662 Eigenvalues --- 0.05217 0.05365 0.06556 0.07533 0.07912 Eigenvalues --- 0.09303 0.09814 0.10229 0.11465 0.11754 Eigenvalues --- 0.14069 0.17493 0.20930 0.22320 0.24636 Eigenvalues --- 0.27503 0.27995 0.28116 0.30812 0.31569 Eigenvalues --- 0.33068 0.34263 0.37296 0.38056 0.38358 Eigenvalues --- 0.38406 0.38707 0.40233 0.40625 0.49748 Eigenvalues --- 0.65300 0.68931 0.71132 Eigenvectors required to have negative eigenvalues: R7 R13 R5 R11 A14 1 -0.51664 -0.38315 0.16142 0.15317 0.14284 A15 D110 D129 D135 A64 1 0.14079 0.13217 0.13214 -0.12735 -0.12160 RFO step: Lambda0=4.493101055D-03 Lambda=-1.01678619D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.01896842 RMS(Int)= 0.00314786 Iteration 2 RMS(Cart)= 0.00142288 RMS(Int)= 0.00163052 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00163030 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00163030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95801 -0.01529 0.00000 -0.02271 -0.02414 2.93387 R2 2.91552 -0.01206 0.00000 -0.01240 -0.01363 2.90189 R3 2.06521 0.01993 0.00000 0.01760 0.01760 2.08281 R4 2.06497 0.01842 0.00000 0.01700 0.01734 2.08231 R5 2.75754 -0.02050 0.00000 -0.01459 -0.01267 2.74487 R6 2.04660 0.01133 0.00000 0.00960 0.00968 2.05628 R7 4.19610 0.00616 0.00000 -0.00995 -0.01098 4.18512 R8 3.82127 0.02649 0.00000 0.08452 0.08496 3.90622 R9 3.93255 0.03255 0.00000 0.11411 0.11431 4.04687 R10 2.81394 0.00069 0.00000 0.00507 0.00699 2.82093 R11 2.81103 -0.04296 0.00000 -0.04123 -0.04220 2.76882 R12 2.05013 0.01273 0.00000 0.01126 0.01079 2.06092 R13 4.19948 0.01469 0.00000 -0.02379 -0.02466 4.17482 R14 3.74749 0.02613 0.00000 0.08337 0.08500 3.83249 R15 4.52146 0.01630 0.00000 0.04960 0.05071 4.57217 R16 2.06135 0.01835 0.00000 0.01552 0.01552 2.07687 R17 2.06910 0.01821 0.00000 0.01884 0.01971 2.08881 R18 4.60650 0.00715 0.00000 0.01862 0.01903 4.62553 R19 4.53165 0.00079 0.00000 -0.02915 -0.02968 4.50198 R20 3.79586 0.00881 0.00000 0.01760 0.01784 3.81369 R21 2.04172 0.00850 0.00000 0.00792 0.00792 2.04964 R22 2.61110 0.01964 0.00000 0.00863 0.00967 2.62077 R23 2.04458 0.00980 0.00000 0.00801 0.00801 2.05259 R24 4.05908 0.02047 0.00000 0.07127 0.07122 4.13030 R25 3.75861 0.01770 0.00000 0.05620 0.05639 3.81500 R26 3.92867 0.02479 0.00000 0.06523 0.06499 3.99366 R27 2.04308 0.01154 0.00000 0.00706 0.00706 2.05014 R28 2.60077 0.02476 0.00000 0.01623 0.01614 2.61691 R29 2.93282 -0.02200 0.00000 -0.03278 -0.03362 2.89920 R30 2.04689 0.01300 0.00000 0.00712 0.00712 2.05401 R31 2.87884 -0.01242 0.00000 -0.01445 -0.01537 2.86346 R32 2.35126 -0.00576 0.00000 -0.01028 -0.01072 2.34054 R33 2.69568 -0.01648 0.00000 -0.00808 -0.00880 2.68689 R34 2.34381 -0.01199 0.00000 -0.00839 -0.00946 2.33435 R35 2.72223 -0.00302 0.00000 -0.01169 -0.01161 2.71062 A1 1.97642 0.00077 0.00000 -0.00107 -0.00167 1.97475 A2 1.80342 0.00110 0.00000 0.00220 0.00255 1.80596 A3 1.97465 -0.00362 0.00000 -0.00213 -0.00219 1.97246 A4 1.90602 -0.00191 0.00000 -0.00381 -0.00394 1.90208 A5 1.87741 0.00189 0.00000 0.00628 0.00672 1.88413 A6 1.92480 0.00175 0.00000 -0.00205 -0.00205 1.92275 A7 1.81484 0.00218 0.00000 0.00984 0.00954 1.82438 A8 1.90186 0.00499 0.00000 0.01550 0.01489 1.91674 A9 2.11873 0.00293 0.00000 -0.00346 -0.00365 2.11508 A10 1.62558 0.00419 0.00000 -0.00158 -0.00125 1.62432 A11 1.59577 0.00204 0.00000 -0.00618 -0.00579 1.58998 A12 2.04401 0.00876 0.00000 0.01900 0.01896 2.06297 A13 1.45691 0.00263 0.00000 0.01475 0.01465 1.47156 A14 2.13963 -0.00658 0.00000 0.00312 0.00268 2.14231 A15 2.70312 -0.01157 0.00000 -0.01344 -0.01360 2.68952 A16 2.07143 -0.01713 0.00000 -0.04279 -0.04289 2.02854 A17 1.87557 -0.01121 0.00000 -0.04145 -0.04128 1.83428 A18 1.24825 -0.01470 0.00000 -0.02879 -0.02879 1.21946 A19 1.98875 0.00293 0.00000 0.01214 0.01202 2.00077 A20 2.02324 0.00214 0.00000 0.00315 0.00178 2.02501 A21 2.30311 -0.01322 0.00000 -0.04799 -0.04929 2.25382 A22 1.76994 -0.00525 0.00000 -0.04076 -0.04106 1.72888 A23 1.74922 -0.00616 0.00000 -0.03569 -0.03653 1.71269 A24 1.90703 0.00440 0.00000 0.01838 0.01921 1.92624 A25 1.53955 0.00504 0.00000 0.01374 0.01457 1.55411 A26 2.26814 -0.00153 0.00000 0.00757 0.00781 2.27595 A27 2.54027 0.00184 0.00000 0.01936 0.01944 2.55971 A28 1.62492 0.00005 0.00000 0.00652 0.00697 1.63189 A29 1.12594 -0.00639 0.00000 -0.00483 -0.00534 1.12060 A30 1.84715 0.00502 0.00000 0.00845 0.00946 1.85661 A31 1.90304 0.00201 0.00000 0.00832 0.00829 1.91133 A32 1.95853 -0.00348 0.00000 -0.01387 -0.01469 1.94384 A33 1.99607 -0.00548 0.00000 -0.02012 -0.02041 1.97565 A34 1.86325 0.00119 0.00000 0.02212 0.02216 1.88541 A35 1.89681 0.00055 0.00000 -0.00536 -0.00520 1.89160 A36 1.53461 0.00421 0.00000 0.02096 0.02106 1.55567 A37 1.64109 0.00144 0.00000 0.00502 0.00520 1.64629 A38 1.93736 -0.00138 0.00000 0.00876 0.00930 1.94667 A39 2.16812 -0.00497 0.00000 -0.00918 -0.00978 2.15834 A40 1.94966 0.00495 0.00000 0.01331 0.01450 1.96416 A41 2.16540 0.00002 0.00000 -0.00414 -0.00475 2.16065 A42 2.05315 -0.00278 0.00000 -0.00631 -0.00803 2.04513 A43 2.11000 -0.00290 0.00000 -0.00125 -0.00043 2.10957 A44 2.11951 0.00560 0.00000 0.00720 0.00803 2.12754 A45 2.03542 -0.00405 0.00000 -0.00667 -0.00769 2.02773 A46 2.14308 -0.01172 0.00000 -0.03457 -0.03435 2.10873 A47 2.05997 0.01400 0.00000 0.03120 0.03088 2.09085 A48 1.99556 -0.00149 0.00000 -0.00302 -0.00247 1.99310 A49 1.87994 -0.00908 0.00000 -0.01700 -0.01641 1.86353 A50 1.57267 0.00343 0.00000 0.03051 0.03070 1.60337 A51 2.63559 -0.00751 0.00000 -0.09466 -0.09706 2.53852 A52 2.07076 0.00459 0.00000 0.07312 0.07045 2.14121 A53 1.84257 0.00408 0.00000 0.01625 0.01565 1.85822 A54 1.82539 -0.00728 0.00000 -0.02798 -0.02063 1.80476 A55 2.21635 -0.00821 0.00000 -0.02293 -0.02281 2.19354 A56 2.23311 -0.00126 0.00000 0.00062 0.00051 2.23363 A57 1.90532 0.00536 0.00000 0.01187 0.01159 1.91691 A58 2.14429 -0.00407 0.00000 -0.01185 -0.01167 2.13261 A59 0.97631 0.00198 0.00000 0.01172 0.01181 0.98812 A60 1.71099 0.00227 0.00000 0.02657 0.02720 1.73819 A61 1.20550 0.00196 0.00000 0.00702 0.00674 1.21224 A62 2.18780 -0.00145 0.00000 -0.02617 -0.02708 2.16072 A63 1.50704 -0.00483 0.00000 -0.01088 -0.01142 1.49562 A64 1.48538 0.00397 0.00000 -0.02199 -0.02183 1.46356 A65 2.14374 0.00380 0.00000 0.02140 0.02166 2.16540 A66 2.20132 0.01270 0.00000 0.01719 0.01785 2.21918 A67 1.93803 -0.01054 0.00000 -0.01364 -0.01365 1.92438 A68 2.14343 -0.00210 0.00000 -0.00408 -0.00494 2.13849 A69 1.02296 -0.00561 0.00000 -0.01716 -0.01740 1.00556 A70 1.14428 -0.00483 0.00000 -0.01115 -0.01170 1.13258 A71 1.63581 0.00488 0.00000 0.00002 -0.00013 1.63568 A72 1.70769 -0.00204 0.00000 -0.01652 -0.01661 1.69109 A73 1.80461 0.00323 0.00000 0.00289 0.00224 1.80686 A74 1.81527 0.00973 0.00000 0.00862 0.00876 1.82403 D1 -1.19078 0.00888 0.00000 0.01855 0.01913 -1.17164 D2 2.90015 -0.00564 0.00000 -0.01860 -0.01839 2.88177 D3 0.39479 0.01413 0.00000 0.04139 0.04161 0.43640 D4 0.98602 0.00387 0.00000 0.02366 0.02386 1.00988 D5 1.60136 -0.00264 0.00000 0.00388 0.00438 1.60574 D6 0.86894 0.00765 0.00000 0.01481 0.01515 0.88410 D7 -1.32331 -0.00686 0.00000 -0.02234 -0.02237 -1.34568 D8 2.45451 0.01290 0.00000 0.03766 0.03763 2.49213 D9 3.04574 0.00264 0.00000 0.01993 0.01988 3.06562 D10 -2.62210 -0.00387 0.00000 0.00015 0.00040 -2.62170 D11 2.95029 0.00859 0.00000 0.01264 0.01315 2.96344 D12 0.75804 -0.00593 0.00000 -0.02452 -0.02437 0.73367 D13 -1.74733 0.01384 0.00000 0.03548 0.03563 -1.71170 D14 -1.15609 0.00357 0.00000 0.01775 0.01787 -1.13822 D15 -0.54075 -0.00294 0.00000 -0.00203 -0.00160 -0.54236 D16 0.33898 0.00170 0.00000 0.00652 0.00667 0.34564 D17 2.49394 -0.00072 0.00000 -0.00784 -0.00744 2.48650 D18 -1.68689 -0.00090 0.00000 -0.01782 -0.01779 -1.70468 D19 -1.66006 0.00111 0.00000 0.00682 0.00697 -1.65309 D20 0.49490 -0.00132 0.00000 -0.00754 -0.00713 0.48776 D21 2.59725 -0.00150 0.00000 -0.01752 -0.01748 2.57977 D22 2.53410 -0.00102 0.00000 0.00777 0.00776 2.54185 D23 -1.59413 -0.00344 0.00000 -0.00659 -0.00635 -1.60048 D24 0.50822 -0.00362 0.00000 -0.01657 -0.01670 0.49153 D25 0.45517 0.00558 0.00000 0.01358 0.01333 0.46850 D26 -1.74100 0.00570 0.00000 0.01171 0.01194 -1.72906 D27 2.46515 0.00588 0.00000 0.01371 0.01385 2.47900 D28 -2.19464 -0.00544 0.00000 -0.01843 -0.01828 -2.21292 D29 0.94717 -0.00417 0.00000 -0.01004 -0.00972 0.93745 D30 -0.09582 0.00764 0.00000 0.01964 0.01989 -0.07593 D31 3.04599 0.00891 0.00000 0.02802 0.02845 3.07444 D32 1.98041 -0.00907 0.00000 -0.01828 -0.01817 1.96224 D33 -1.16096 -0.00780 0.00000 -0.00990 -0.00961 -1.17058 D34 2.28961 -0.00959 0.00000 -0.02474 -0.02466 2.26494 D35 -0.85177 -0.00832 0.00000 -0.01636 -0.01610 -0.86787 D36 1.88466 0.00395 0.00000 -0.00246 -0.00275 1.88191 D37 -1.25671 0.00522 0.00000 0.00592 0.00580 -1.25091 D38 2.79384 -0.00546 0.00000 -0.00465 -0.00315 2.79068 D39 -0.67127 -0.00902 0.00000 -0.03380 -0.03326 -0.70453 D40 -1.70174 -0.00128 0.00000 0.01567 0.01668 -1.68506 D41 1.11634 -0.00483 0.00000 -0.01348 -0.01343 1.10291 D42 0.34740 0.00761 0.00000 0.03912 0.03937 0.38677 D43 -3.11771 0.00406 0.00000 0.00997 0.00926 -3.10845 D44 1.39704 0.00326 0.00000 0.02109 0.02215 1.41919 D45 -2.06806 -0.00030 0.00000 -0.00807 -0.00796 -2.07603 D46 -0.55885 -0.00110 0.00000 -0.00848 -0.00837 -0.56722 D47 1.34009 0.00265 0.00000 0.00328 0.00315 1.34324 D48 -2.49632 -0.00589 0.00000 -0.01696 -0.01658 -2.51290 D49 0.25121 0.00442 0.00000 0.00486 0.00484 0.25605 D50 2.49404 -0.00362 0.00000 -0.00659 -0.00617 2.48787 D51 2.39372 0.00950 0.00000 0.00885 0.00900 2.40272 D52 0.66440 -0.00251 0.00000 -0.01462 -0.01413 0.65027 D53 -1.43072 -0.00523 0.00000 -0.01893 -0.01879 -1.44951 D54 2.75398 -0.00339 0.00000 -0.01535 -0.01497 2.73901 D55 2.90046 0.00877 0.00000 0.02692 0.02815 2.92861 D56 0.80534 0.00605 0.00000 0.02261 0.02348 0.82882 D57 -1.29314 0.00789 0.00000 0.02620 0.02731 -1.26584 D58 -1.26753 -0.00297 0.00000 -0.01085 -0.01002 -1.27754 D59 2.92054 -0.00569 0.00000 -0.01517 -0.01468 2.90586 D60 0.82205 -0.00385 0.00000 -0.01158 -0.01086 0.81120 D61 -1.84454 0.00232 0.00000 0.00476 0.00474 -1.83980 D62 2.34352 -0.00040 0.00000 0.00045 0.00008 2.34360 D63 0.24504 0.00144 0.00000 0.00403 0.00390 0.24894 D64 -2.39839 0.00837 0.00000 0.01742 0.01732 -2.38107 D65 1.78967 0.00565 0.00000 0.01311 0.01265 1.80233 D66 -0.30881 0.00749 0.00000 0.01670 0.01648 -0.29233 D67 -0.96055 0.00886 0.00000 0.02411 0.02468 -0.93586 D68 2.21529 0.01142 0.00000 0.03580 0.03633 2.25162 D69 3.02845 -0.00059 0.00000 -0.00725 -0.00668 3.02177 D70 -0.07890 0.00196 0.00000 0.00443 0.00497 -0.07393 D71 1.41123 -0.00234 0.00000 -0.01867 -0.01923 1.39200 D72 -1.69612 0.00021 0.00000 -0.00699 -0.00758 -1.70370 D73 1.32369 0.00151 0.00000 -0.02325 -0.02289 1.30081 D74 -1.78366 0.00406 0.00000 -0.01157 -0.01124 -1.79489 D75 2.04368 -0.01071 0.00000 -0.03677 -0.03744 2.00623 D76 -1.06367 -0.00816 0.00000 -0.02509 -0.02580 -1.08947 D77 0.95701 0.00075 0.00000 0.00666 0.00601 0.96302 D78 -2.06178 -0.00773 0.00000 -0.13852 -0.13209 -2.19386 D79 -1.15828 -0.00195 0.00000 -0.00060 -0.00092 -1.15920 D80 2.10612 -0.01042 0.00000 -0.14578 -0.13902 1.96709 D81 -3.06420 -0.00659 0.00000 -0.01956 -0.02090 -3.08510 D82 0.20020 -0.01506 0.00000 -0.16474 -0.15900 0.04120 D83 2.36283 -0.00636 0.00000 -0.02079 -0.02094 2.34189 D84 -0.65595 -0.01484 0.00000 -0.16597 -0.15904 -0.81500 D85 -0.12838 -0.00164 0.00000 -0.00220 -0.00218 -0.13055 D86 0.57245 0.00248 0.00000 0.00168 0.00165 0.57409 D87 -2.48761 0.00235 0.00000 0.02501 0.02479 -2.46282 D88 -1.78678 0.00647 0.00000 0.02889 0.02861 -1.75817 D89 1.81769 0.00215 0.00000 0.00528 0.00587 1.82357 D90 1.23029 0.00190 0.00000 0.00529 0.00601 1.23630 D91 -0.19844 -0.00276 0.00000 -0.01073 -0.01080 -0.20924 D92 -0.78584 -0.00300 0.00000 -0.01072 -0.01066 -0.79651 D93 -2.35953 0.00282 0.00000 0.00328 0.00356 -2.35597 D94 -2.94694 0.00258 0.00000 0.00329 0.00370 -2.94324 D95 -0.36420 -0.00112 0.00000 -0.00093 -0.00065 -0.36485 D96 -0.94679 -0.00146 0.00000 0.00764 0.00766 -0.93913 D97 0.74493 -0.00595 0.00000 -0.01064 -0.01073 0.73420 D98 0.17194 0.00092 0.00000 0.00319 0.00307 0.17501 D99 0.70870 0.00089 0.00000 -0.00615 -0.00602 0.70268 D100 -0.46873 -0.00757 0.00000 -0.00005 -0.00045 -0.46919 D101 1.84851 0.00439 0.00000 -0.00159 -0.00137 1.84714 D102 -0.63406 -0.00554 0.00000 -0.00870 -0.00928 -0.64334 D103 0.03063 0.00076 0.00000 0.00026 0.00021 0.03084 D104 3.13778 -0.00199 0.00000 -0.01167 -0.01174 3.12604 D105 -3.11075 0.00202 0.00000 0.00863 0.00879 -3.10196 D106 -0.00360 -0.00072 0.00000 -0.00330 -0.00317 -0.00677 D107 -2.67447 0.00632 0.00000 0.00880 0.00859 -2.66588 D108 0.07738 -0.00387 0.00000 -0.00668 -0.00767 0.06971 D109 -3.13192 -0.00031 0.00000 0.05879 0.07034 -3.06158 D110 1.11356 0.00327 0.00000 0.03949 0.04016 1.15372 D111 2.89118 -0.01070 0.00000 -0.04303 -0.04613 2.84505 D112 -0.31812 -0.00714 0.00000 0.02243 0.03188 -0.28624 D113 -2.35583 -0.00356 0.00000 0.00313 0.00171 -2.35412 D114 -1.10025 -0.00934 0.00000 -0.03635 -0.03842 -1.13867 D115 1.97364 -0.00578 0.00000 0.02912 0.03959 2.01323 D116 -0.06407 -0.00220 0.00000 0.00982 0.00941 -0.05466 D117 -0.89305 0.00981 0.00000 0.00474 0.00485 -0.88820 D118 2.21600 0.01064 0.00000 0.02662 0.02784 2.24384 D119 3.06357 -0.00008 0.00000 -0.02056 -0.02099 3.04258 D120 -0.11057 0.00075 0.00000 0.00131 0.00201 -0.10856 D121 -0.88311 0.00343 0.00000 -0.02921 -0.02932 -0.91243 D122 -1.92993 -0.00336 0.00000 -0.03274 -0.03337 -1.96331 D123 -2.88855 -0.00110 0.00000 -0.00062 0.00056 -2.88800 D124 0.22325 0.00077 0.00000 -0.02053 -0.02037 0.20289 D125 -3.08095 -0.00016 0.00000 -0.10781 -0.10894 3.09330 D126 2.15541 -0.00694 0.00000 -0.11134 -0.11299 2.04242 D127 1.19679 -0.00468 0.00000 -0.07922 -0.07906 1.11773 D128 -1.97459 -0.00282 0.00000 -0.09913 -0.09999 -2.07457 D129 -1.95514 0.00279 0.00000 0.02952 0.03085 -1.92429 D130 -0.80627 -0.00151 0.00000 0.01811 0.01882 -0.78745 D131 1.22305 0.00169 0.00000 0.00449 0.00487 1.22793 D132 2.37192 -0.00261 0.00000 -0.00692 -0.00716 2.36477 D133 0.30129 0.00314 0.00000 0.00117 0.00097 0.30226 D134 -1.26314 0.00217 0.00000 0.01552 0.01580 -1.24734 D135 1.80292 0.00315 0.00000 -0.02517 -0.02633 1.77659 D136 0.23849 0.00218 0.00000 -0.01081 -0.01150 0.22699 D137 -1.36922 0.00397 0.00000 -0.00438 -0.00468 -1.37391 D138 -2.93365 0.00301 0.00000 0.00997 0.01015 -2.92350 D139 1.10324 -0.00072 0.00000 -0.00304 -0.00375 1.09948 D140 1.42530 -0.00190 0.00000 -0.00565 -0.00574 1.41956 D141 -0.28535 -0.00137 0.00000 0.02193 0.02201 -0.26334 D142 2.82762 0.00073 0.00000 0.00323 0.00270 2.83032 Item Value Threshold Converged? Maximum Force 0.042965 0.000450 NO RMS Force 0.008628 0.000300 NO Maximum Displacement 0.122444 0.001800 NO RMS Displacement 0.019424 0.001200 NO Predicted change in Energy=-4.350061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.139981 -0.347774 -0.378942 2 6 0 -1.629652 -0.688468 -0.263991 3 6 0 -2.161968 1.869776 -0.308082 4 6 0 -3.446296 1.133729 -0.115457 5 1 0 -3.376696 -0.581416 -1.429733 6 1 0 -3.769975 -0.950003 0.295325 7 1 0 -4.243690 1.469836 -0.792998 8 1 0 -3.781320 1.296940 0.925179 9 6 0 -1.012771 0.009639 -1.378411 10 1 0 -0.372777 -0.472191 -2.109614 11 6 0 -1.323816 1.361031 -1.396882 12 1 0 -0.931253 2.030020 -2.157237 13 1 0 -2.236746 2.956431 -0.362656 14 1 0 -1.498691 -1.766594 -0.196677 15 6 0 -0.267520 0.542156 0.974932 16 1 0 0.662034 0.071035 1.276523 17 6 0 -0.376593 1.922557 0.992030 18 1 0 0.320049 2.559729 1.530669 19 6 0 -1.511011 -0.009025 1.684629 20 6 0 -1.711745 2.240029 1.634408 21 8 0 -1.858425 -1.191762 1.804927 22 8 0 -2.307264 3.322213 1.621488 23 8 0 -2.265690 1.062020 2.236853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552539 0.000000 3 C 2.424677 2.613410 0.000000 4 C 1.535612 2.577336 1.492772 0.000000 5 H 1.102173 2.102992 2.956689 2.161918 0.000000 6 H 1.101911 2.227604 3.301657 2.148360 1.807305 7 H 2.166408 3.430935 2.174549 1.099030 2.316192 8 H 2.194797 3.160007 2.114562 1.105351 3.039335 9 C 2.377331 1.452524 2.434413 2.963220 2.437236 10 H 3.266209 2.243398 3.454205 4.000270 3.081833 11 C 2.693450 2.361657 1.465198 2.489706 2.826393 12 H 3.700638 3.385604 2.227041 3.361197 3.650898 13 H 3.425473 3.696428 1.090591 2.201445 3.867105 14 H 2.177178 1.088136 3.698044 3.494515 2.540074 15 C 3.297875 2.214672 2.645304 3.412261 4.088008 16 H 4.167887 2.863888 3.704245 4.466016 4.905186 17 C 3.830180 3.156770 2.209218 3.357358 4.597329 18 H 4.906321 4.192007 3.165035 4.350696 5.683018 19 C 2.650777 2.067085 2.815055 2.879501 3.675277 20 C 3.576333 3.490953 2.028067 2.700850 4.485708 21 O 2.669079 2.141510 3.732286 3.408389 3.625010 22 O 4.261918 4.483275 2.419489 3.017256 5.068724 23 O 3.097464 3.118168 2.672063 2.632932 4.168821 6 7 8 9 10 6 H 0.000000 7 H 2.695269 0.000000 8 H 2.333581 1.787684 0.000000 9 C 3.365186 3.593567 3.824727 0.000000 10 H 4.189629 4.526468 4.894687 1.084625 0.000000 11 C 3.766714 2.983652 3.381627 1.386849 2.184758 12 H 4.791027 3.625906 4.261640 2.166831 2.564220 13 H 4.247818 2.534361 2.607324 3.348649 4.275709 14 H 2.463254 4.285452 3.981733 2.188062 2.569530 15 C 3.867247 4.449281 3.594296 2.525311 3.248754 16 H 4.652738 5.505060 4.622735 3.139652 3.582157 17 C 4.500227 4.283191 3.462374 3.111746 3.918549 18 H 5.529248 5.235934 4.333876 4.091712 4.787923 19 C 2.813987 3.974066 2.727015 3.103353 3.988280 20 C 4.025637 3.591134 2.382344 3.813172 4.813177 21 O 2.447727 4.418462 3.265750 3.506014 4.248360 22 O 4.706385 3.607047 2.599888 4.652768 5.662231 23 O 3.175002 3.641263 2.018120 3.968304 4.982840 11 12 13 14 15 11 C 0.000000 12 H 1.086182 0.000000 13 H 2.109114 2.404801 0.000000 14 H 3.354566 4.310459 4.783225 0.000000 15 C 2.722466 3.530547 3.390533 2.866841 0.000000 16 H 3.571384 4.262263 4.406284 3.196237 1.084888 17 C 2.630484 3.199543 2.522744 4.035091 1.384809 18 H 3.565070 3.930267 3.206127 5.000861 2.173633 19 C 3.377545 4.387911 3.675867 2.574590 1.534190 20 C 3.179913 3.876834 2.185663 4.410362 2.324536 21 O 4.129666 5.190210 4.695641 2.113353 2.495264 22 O 3.731482 4.223971 2.018811 5.464017 3.508178 23 O 3.765709 4.693162 3.216687 3.809385 2.419791 16 17 18 19 20 16 H 0.000000 17 C 2.141918 0.000000 18 H 2.524904 1.086936 0.000000 19 C 2.212484 2.344697 3.158319 0.000000 20 C 3.235343 1.515279 2.059407 2.258553 0.000000 21 O 2.868202 3.543390 4.346798 1.238562 3.439155 22 O 4.416548 2.466323 2.737225 3.425662 1.235286 23 O 3.236643 2.420495 3.070484 1.421840 1.434399 21 22 23 21 O 0.000000 22 O 4.539943 0.000000 23 O 2.330656 2.342836 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526631 -0.209689 -1.299212 2 6 0 -1.726984 0.223354 0.178188 3 6 0 0.354799 -1.303001 -0.229657 4 6 0 -0.158019 -0.856074 -1.558431 5 1 0 -2.314736 -0.964327 -1.454766 6 1 0 -1.650319 0.621269 -2.012247 7 1 0 -0.271152 -1.679120 -2.277920 8 1 0 0.560100 -0.125862 -1.974239 9 6 0 -1.772522 -1.024253 0.920636 10 1 0 -2.575944 -1.291513 1.598497 11 6 0 -0.670421 -1.829499 0.675070 12 1 0 -0.542698 -2.791814 1.162338 13 1 0 1.220467 -1.966044 -0.249193 14 1 0 -2.577825 0.897536 0.252931 15 6 0 0.002449 0.681575 1.483511 16 1 0 -0.206530 1.284657 2.360780 17 6 0 1.150720 -0.091099 1.437211 18 1 0 1.988067 0.060864 2.113366 19 6 0 -0.065655 1.453178 0.159226 20 6 0 1.760912 0.127916 0.067624 21 8 0 -0.978096 2.183096 -0.251513 22 8 0 2.640824 -0.549123 -0.473954 23 8 0 1.122108 1.231015 -0.590101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2740894 1.0238795 0.8774405 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 487.0899122786 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) = 0.186040658816 A.U. after 17 cycles Convg = 0.7361D-08 -V/T = 1.0039 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=2.84D-01 Max=3.97D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.35D-02 Max=8.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.66D-02 Max=2.53D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.84D-03 Max=4.90D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.08D-03 Max=1.41D-02 LinEq1: Iter= 5 NonCon= 72 RMS=3.06D-04 Max=3.72D-03 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-05 Max=6.19D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.22D-05 Max=1.39D-04 LinEq1: Iter= 8 NonCon= 71 RMS=3.06D-06 Max=4.18D-05 LinEq1: Iter= 9 NonCon= 43 RMS=6.75D-07 Max=6.26D-06 LinEq1: Iter= 10 NonCon= 4 RMS=1.06D-07 Max=9.24D-07 LinEq1: Iter= 11 NonCon= 3 RMS=1.70D-08 Max=1.26D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.84D-09 Max=2.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 104.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.010985363 0.012685479 0.025174204 2 6 -0.020929033 0.010831108 -0.150988275 3 6 0.009281169 0.006501709 -0.147283340 4 6 0.031279262 -0.026689241 0.010762187 5 1 -0.007741749 -0.005840743 -0.011656539 6 1 -0.001648872 -0.009998662 0.006941914 7 1 -0.004910764 0.008974554 -0.010500982 8 1 -0.017718726 -0.000481309 0.006613235 9 6 -0.011845119 0.001073096 0.028391482 10 1 0.009611374 -0.002447136 0.001199235 11 6 -0.025461226 0.002989506 0.024705871 12 1 0.006614995 0.007207777 0.000022047 13 1 -0.006157496 0.016536969 -0.010527095 14 1 0.014793903 -0.009649219 0.010195361 15 6 -0.016982110 -0.022384688 0.057395237 16 1 0.008057815 -0.015091624 -0.019895346 17 6 -0.038083180 -0.013571597 0.054774601 18 1 0.022240592 0.018796518 -0.032747623 19 6 0.016496752 0.004648218 0.033388051 20 6 0.010290672 0.014661715 0.026862030 21 8 -0.006458128 0.015814464 0.063835226 22 8 -0.003058078 -0.009737214 0.043848801 23 8 0.021342588 -0.004829681 -0.010510280 ------------------------------------------------------------------- Cartesian Forces: Max 0.150988275 RMS 0.032495053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030747626 RMS 0.007113115 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.07534 -0.00407 0.00200 0.00480 0.00785 Eigenvalues --- 0.00874 0.00898 0.01012 0.01100 0.01222 Eigenvalues --- 0.01545 0.01621 0.01759 0.01980 0.02130 Eigenvalues --- 0.02173 0.02356 0.02432 0.02494 0.02749 Eigenvalues --- 0.02890 0.02997 0.03146 0.03168 0.03590 Eigenvalues --- 0.03709 0.03935 0.04109 0.04268 0.04541 Eigenvalues --- 0.05292 0.05545 0.06524 0.07368 0.07963 Eigenvalues --- 0.09786 0.10051 0.10393 0.11519 0.12236 Eigenvalues --- 0.14674 0.18551 0.22214 0.23476 0.25015 Eigenvalues --- 0.27068 0.28221 0.28473 0.30517 0.31956 Eigenvalues --- 0.32746 0.34698 0.36874 0.37014 0.37480 Eigenvalues --- 0.37856 0.38414 0.40262 0.41125 0.49958 Eigenvalues --- 0.64671 0.71723 0.74022 Eigenvectors required to have negative eigenvalues: R7 R13 R5 R11 D110 1 -0.51625 -0.41163 0.16333 0.15339 0.13428 D129 A14 D135 A15 R28 1 0.13392 0.13094 -0.13088 0.12888 0.12472 RFO step: Lambda0=2.748542598D-03 Lambda=-8.61891008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.01959436 RMS(Int)= 0.00252902 Iteration 2 RMS(Cart)= 0.00127301 RMS(Int)= 0.00150001 Iteration 3 RMS(Cart)= 0.00001183 RMS(Int)= 0.00149993 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00149993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93387 -0.01117 0.00000 -0.02006 -0.02139 2.91249 R2 2.90189 -0.00810 0.00000 -0.00879 -0.00992 2.89197 R3 2.08281 0.01401 0.00000 0.01382 0.01382 2.09662 R4 2.08231 0.01286 0.00000 0.01264 0.01293 2.09524 R5 2.74487 -0.01527 0.00000 -0.01404 -0.01234 2.73253 R6 2.05628 0.00802 0.00000 0.00727 0.00737 2.06365 R7 4.18512 0.00580 0.00000 0.00360 0.00267 4.18779 R8 3.90622 0.02467 0.00000 0.09221 0.09251 3.99873 R9 4.04687 0.03075 0.00000 0.11466 0.11490 4.16176 R10 2.82093 0.00081 0.00000 0.00403 0.00561 2.82654 R11 2.76882 -0.03048 0.00000 -0.03025 -0.03104 2.73778 R12 2.06092 0.00935 0.00000 0.00901 0.00889 2.06981 R13 4.17482 0.01242 0.00000 -0.02829 -0.02907 4.14575 R14 3.83249 0.02410 0.00000 0.09267 0.09395 3.92644 R15 4.57217 0.01634 0.00000 0.06188 0.06320 4.63537 R16 2.07687 0.01278 0.00000 0.01213 0.01213 2.08899 R17 2.08881 0.01291 0.00000 0.01454 0.01520 2.10401 R18 4.62553 0.00567 0.00000 0.01910 0.01942 4.64496 R19 4.50198 0.00009 0.00000 -0.03008 -0.03053 4.47145 R20 3.81369 0.00740 0.00000 0.02099 0.02121 3.83490 R21 2.04964 0.00595 0.00000 0.00636 0.00636 2.05601 R22 2.62077 0.01339 0.00000 0.00603 0.00704 2.62781 R23 2.05259 0.00681 0.00000 0.00597 0.00597 2.05855 R24 4.13030 0.01796 0.00000 0.07107 0.07070 4.20101 R25 3.81500 0.01596 0.00000 0.06115 0.06130 3.87630 R26 3.99366 0.02149 0.00000 0.06431 0.06412 4.05778 R27 2.05014 0.00793 0.00000 0.00478 0.00478 2.05492 R28 2.61691 0.01674 0.00000 0.01143 0.01167 2.62858 R29 2.89920 -0.01571 0.00000 -0.02506 -0.02586 2.87334 R30 2.05401 0.00904 0.00000 0.00475 0.00475 2.05876 R31 2.86346 -0.00871 0.00000 -0.01101 -0.01141 2.85205 R32 2.34054 -0.00382 0.00000 -0.00799 -0.00849 2.33205 R33 2.68689 -0.01134 0.00000 -0.00543 -0.00639 2.68050 R34 2.33435 -0.00744 0.00000 -0.00616 -0.00722 2.32713 R35 2.71062 -0.00216 0.00000 -0.00955 -0.00959 2.70103 A1 1.97475 0.00019 0.00000 -0.00236 -0.00297 1.97178 A2 1.80596 0.00090 0.00000 0.00210 0.00236 1.80832 A3 1.97246 -0.00237 0.00000 -0.00048 -0.00043 1.97202 A4 1.90208 -0.00148 0.00000 -0.00297 -0.00300 1.89908 A5 1.88413 0.00182 0.00000 0.00660 0.00695 1.89109 A6 1.92275 0.00088 0.00000 -0.00352 -0.00355 1.91920 A7 1.82438 0.00269 0.00000 0.01442 0.01416 1.83854 A8 1.91674 0.00425 0.00000 0.01646 0.01568 1.93242 A9 2.11508 0.00122 0.00000 -0.00918 -0.00938 2.10570 A10 1.62432 0.00213 0.00000 -0.00486 -0.00461 1.61971 A11 1.58998 0.00025 0.00000 -0.00814 -0.00786 1.58212 A12 2.06297 0.00728 0.00000 0.01824 0.01801 2.08098 A13 1.47156 0.00221 0.00000 0.01004 0.00996 1.48152 A14 2.14231 -0.00483 0.00000 -0.00054 -0.00092 2.14139 A15 2.68952 -0.00897 0.00000 -0.01719 -0.01726 2.67227 A16 2.02854 -0.01457 0.00000 -0.04083 -0.04085 1.98770 A17 1.83428 -0.01031 0.00000 -0.04078 -0.04063 1.79365 A18 1.21946 -0.01151 0.00000 -0.02749 -0.02745 1.19200 A19 2.00077 0.00316 0.00000 0.01238 0.01214 2.01291 A20 2.02501 0.00127 0.00000 -0.00010 -0.00165 2.02337 A21 2.25382 -0.01203 0.00000 -0.04608 -0.04703 2.20679 A22 1.72888 -0.00566 0.00000 -0.04059 -0.04063 1.68825 A23 1.71269 -0.00629 0.00000 -0.03712 -0.03771 1.67498 A24 1.92624 0.00472 0.00000 0.02319 0.02396 1.95019 A25 1.55411 0.00346 0.00000 0.01208 0.01283 1.56695 A26 2.27595 -0.00178 0.00000 0.00564 0.00580 2.28175 A27 2.55971 0.00132 0.00000 0.01838 0.01821 2.57792 A28 1.63189 -0.00003 0.00000 0.00263 0.00280 1.63469 A29 1.12060 -0.00497 0.00000 -0.00629 -0.00687 1.11373 A30 1.85661 0.00410 0.00000 0.01023 0.01117 1.86778 A31 1.91133 0.00175 0.00000 0.00679 0.00671 1.91804 A32 1.94384 -0.00313 0.00000 -0.01381 -0.01455 1.92929 A33 1.97565 -0.00509 0.00000 -0.01946 -0.01966 1.95599 A34 1.88541 0.00221 0.00000 0.02152 0.02147 1.90688 A35 1.89160 0.00005 0.00000 -0.00551 -0.00534 1.88626 A36 1.55567 0.00453 0.00000 0.02079 0.02086 1.57653 A37 1.64629 0.00145 0.00000 0.00871 0.00892 1.65521 A38 1.94667 -0.00005 0.00000 0.01242 0.01285 1.95951 A39 2.15834 -0.00392 0.00000 -0.00877 -0.00927 2.14907 A40 1.96416 0.00461 0.00000 0.01410 0.01504 1.97920 A41 2.16065 -0.00070 0.00000 -0.00540 -0.00590 2.15475 A42 2.04513 -0.00232 0.00000 -0.00615 -0.00769 2.03743 A43 2.10957 -0.00148 0.00000 0.00107 0.00179 2.11135 A44 2.12754 0.00368 0.00000 0.00449 0.00521 2.13276 A45 2.02773 -0.00437 0.00000 -0.01334 -0.01443 2.01330 A46 2.10873 -0.00911 0.00000 -0.03215 -0.03194 2.07679 A47 2.09085 0.01120 0.00000 0.03175 0.03117 2.12202 A48 1.99310 -0.00101 0.00000 -0.00112 -0.00064 1.99246 A49 1.86353 -0.00650 0.00000 -0.01198 -0.01115 1.85238 A50 1.60337 0.00342 0.00000 0.02974 0.02981 1.63318 A51 2.53852 -0.00774 0.00000 -0.09395 -0.09642 2.44211 A52 2.14121 0.00422 0.00000 0.06280 0.05845 2.19966 A53 1.85822 0.00329 0.00000 0.01224 0.01108 1.86930 A54 1.80476 -0.00501 0.00000 -0.00927 -0.00240 1.80235 A55 2.19354 -0.00651 0.00000 -0.01828 -0.01818 2.17536 A56 2.23363 -0.00051 0.00000 0.00253 0.00251 2.23614 A57 1.91691 0.00395 0.00000 0.00846 0.00816 1.92507 A58 2.13261 -0.00342 0.00000 -0.01080 -0.01071 2.12190 A59 0.98812 0.00143 0.00000 0.00861 0.00850 0.99662 A60 1.73819 0.00273 0.00000 0.02558 0.02595 1.76414 A61 1.21224 0.00113 0.00000 0.00316 0.00279 1.21503 A62 2.16072 -0.00246 0.00000 -0.03121 -0.03199 2.12873 A63 1.49562 -0.00409 0.00000 -0.01135 -0.01179 1.48383 A64 1.46356 0.00231 0.00000 -0.02750 -0.02736 1.43620 A65 2.16540 0.00326 0.00000 0.01954 0.01969 2.18508 A66 2.21918 0.01017 0.00000 0.01363 0.01390 2.23308 A67 1.92438 -0.00774 0.00000 -0.00946 -0.00920 1.91519 A68 2.13849 -0.00242 0.00000 -0.00534 -0.00623 2.13226 A69 1.00556 -0.00480 0.00000 -0.01670 -0.01689 0.98867 A70 1.13258 -0.00391 0.00000 -0.01002 -0.01057 1.12200 A71 1.63568 0.00321 0.00000 -0.00095 -0.00106 1.63462 A72 1.69109 -0.00289 0.00000 -0.01474 -0.01484 1.67625 A73 1.80686 0.00188 0.00000 -0.00160 -0.00210 1.80476 A74 1.82403 0.00697 0.00000 0.00713 0.00722 1.83125 D1 -1.17164 0.00783 0.00000 0.02198 0.02250 -1.14914 D2 2.88177 -0.00543 0.00000 -0.01980 -0.01976 2.86201 D3 0.43640 0.01249 0.00000 0.04034 0.04037 0.47677 D4 1.00988 0.00411 0.00000 0.02324 0.02338 1.03327 D5 1.60574 -0.00136 0.00000 0.00444 0.00489 1.61063 D6 0.88410 0.00670 0.00000 0.01853 0.01887 0.90297 D7 -1.34568 -0.00656 0.00000 -0.02324 -0.02338 -1.36906 D8 2.49213 0.01136 0.00000 0.03689 0.03675 2.52888 D9 3.06562 0.00298 0.00000 0.01980 0.01976 3.08538 D10 -2.62170 -0.00249 0.00000 0.00100 0.00126 -2.62044 D11 2.96344 0.00710 0.00000 0.01536 0.01585 2.97929 D12 0.73367 -0.00615 0.00000 -0.02642 -0.02641 0.70726 D13 -1.71170 0.01176 0.00000 0.03372 0.03372 -1.67798 D14 -1.13822 0.00338 0.00000 0.01662 0.01673 -1.12148 D15 -0.54236 -0.00209 0.00000 -0.00218 -0.00176 -0.54412 D16 0.34564 0.00147 0.00000 0.00472 0.00474 0.35038 D17 2.48650 -0.00118 0.00000 -0.00863 -0.00832 2.47818 D18 -1.70468 -0.00195 0.00000 -0.01979 -0.01978 -1.72446 D19 -1.65309 0.00118 0.00000 0.00536 0.00541 -1.64768 D20 0.48776 -0.00146 0.00000 -0.00799 -0.00765 0.48011 D21 2.57977 -0.00224 0.00000 -0.01915 -0.01911 2.56066 D22 2.54185 -0.00009 0.00000 0.00745 0.00736 2.54921 D23 -1.60048 -0.00273 0.00000 -0.00590 -0.00570 -1.60618 D24 0.49153 -0.00350 0.00000 -0.01706 -0.01716 0.47437 D25 0.46850 0.00494 0.00000 0.01400 0.01377 0.48227 D26 -1.72906 0.00499 0.00000 0.01239 0.01264 -1.71642 D27 2.47900 0.00519 0.00000 0.01405 0.01416 2.49316 D28 -2.21292 -0.00561 0.00000 -0.02475 -0.02468 -2.23760 D29 0.93745 -0.00409 0.00000 -0.01485 -0.01464 0.92281 D30 -0.07593 0.00681 0.00000 0.02011 0.02040 -0.05552 D31 3.07444 0.00833 0.00000 0.03001 0.03044 3.10488 D32 1.96224 -0.00751 0.00000 -0.01825 -0.01817 1.94408 D33 -1.17058 -0.00600 0.00000 -0.00835 -0.00813 -1.17870 D34 2.26494 -0.00821 0.00000 -0.02882 -0.02872 2.23622 D35 -0.86787 -0.00669 0.00000 -0.01892 -0.01868 -0.88656 D36 1.88191 0.00232 0.00000 -0.00961 -0.00987 1.87205 D37 -1.25091 0.00383 0.00000 0.00029 0.00018 -1.25073 D38 2.79068 -0.00415 0.00000 0.00143 0.00257 2.79326 D39 -0.70453 -0.00874 0.00000 -0.03367 -0.03320 -0.73773 D40 -1.68506 0.00037 0.00000 0.02391 0.02450 -1.66056 D41 1.10291 -0.00421 0.00000 -0.01119 -0.01128 1.09163 D42 0.38677 0.00741 0.00000 0.04314 0.04312 0.42988 D43 -3.10845 0.00282 0.00000 0.00805 0.00734 -3.10111 D44 1.41919 0.00409 0.00000 0.02622 0.02680 1.44599 D45 -2.07603 -0.00050 0.00000 -0.00888 -0.00897 -2.08500 D46 -0.56722 -0.00190 0.00000 -0.00668 -0.00659 -0.57381 D47 1.34324 0.00151 0.00000 0.00738 0.00722 1.35045 D48 -2.51290 -0.00533 0.00000 -0.01575 -0.01535 -2.52824 D49 0.25605 0.00326 0.00000 0.00428 0.00423 0.26028 D50 2.48787 -0.00308 0.00000 -0.00454 -0.00415 2.48371 D51 2.40272 0.00696 0.00000 0.00368 0.00377 2.40649 D52 0.65027 -0.00362 0.00000 -0.01803 -0.01756 0.63272 D53 -1.44951 -0.00552 0.00000 -0.02177 -0.02156 -1.47107 D54 2.73901 -0.00392 0.00000 -0.01744 -0.01700 2.72202 D55 2.92861 0.00807 0.00000 0.02970 0.03060 2.95921 D56 0.82882 0.00617 0.00000 0.02595 0.02660 0.85542 D57 -1.26584 0.00776 0.00000 0.03029 0.03116 -1.23467 D58 -1.27754 -0.00260 0.00000 -0.01264 -0.01193 -1.28948 D59 2.90586 -0.00450 0.00000 -0.01638 -0.01594 2.88992 D60 0.81120 -0.00290 0.00000 -0.01204 -0.01137 0.79982 D61 -1.83980 0.00161 0.00000 0.00257 0.00250 -1.83730 D62 2.34360 -0.00029 0.00000 -0.00118 -0.00150 2.34210 D63 0.24894 0.00131 0.00000 0.00316 0.00306 0.25200 D64 -2.38107 0.00619 0.00000 0.01524 0.01504 -2.36604 D65 1.80233 0.00429 0.00000 0.01150 0.01103 1.81336 D66 -0.29233 0.00588 0.00000 0.01584 0.01560 -0.27673 D67 -0.93586 0.00820 0.00000 0.02513 0.02556 -0.91030 D68 2.25162 0.01098 0.00000 0.03950 0.03991 2.29153 D69 3.02177 -0.00123 0.00000 -0.00907 -0.00858 3.01319 D70 -0.07393 0.00156 0.00000 0.00530 0.00577 -0.06816 D71 1.39200 -0.00250 0.00000 -0.01647 -0.01685 1.37514 D72 -1.70370 0.00028 0.00000 -0.00210 -0.00251 -1.70621 D73 1.30081 0.00025 0.00000 -0.02359 -0.02311 1.27770 D74 -1.79489 0.00303 0.00000 -0.00922 -0.00876 -1.80365 D75 2.00623 -0.01030 0.00000 -0.04237 -0.04314 1.96310 D76 -1.08947 -0.00752 0.00000 -0.02800 -0.02879 -1.11825 D77 0.96302 0.00061 0.00000 0.00732 0.00657 0.96959 D78 -2.19386 -0.00818 0.00000 -0.12836 -0.12204 -2.31590 D79 -1.15920 -0.00122 0.00000 0.00103 0.00058 -1.15862 D80 1.96709 -0.01001 0.00000 -0.13464 -0.12803 1.83907 D81 -3.08510 -0.00615 0.00000 -0.02293 -0.02427 -3.10937 D82 0.04120 -0.01494 0.00000 -0.15860 -0.15288 -0.11168 D83 2.34189 -0.00523 0.00000 -0.02212 -0.02235 2.31954 D84 -0.81500 -0.01402 0.00000 -0.15780 -0.15096 -0.96595 D85 -0.13055 -0.00127 0.00000 -0.00176 -0.00175 -0.13230 D86 0.57409 0.00129 0.00000 0.00290 0.00286 0.57696 D87 -2.46282 0.00282 0.00000 0.02565 0.02527 -2.43755 D88 -1.75817 0.00537 0.00000 0.03031 0.02989 -1.72829 D89 1.82357 0.00190 0.00000 0.00686 0.00739 1.83096 D90 1.23630 0.00186 0.00000 0.00581 0.00646 1.24275 D91 -0.20924 -0.00264 0.00000 -0.01071 -0.01075 -0.21999 D92 -0.79651 -0.00267 0.00000 -0.01176 -0.01169 -0.80820 D93 -2.35597 0.00217 0.00000 0.00318 0.00342 -2.35255 D94 -2.94324 0.00213 0.00000 0.00212 0.00248 -2.94076 D95 -0.36485 -0.00092 0.00000 -0.00125 -0.00097 -0.36581 D96 -0.93913 -0.00039 0.00000 0.00843 0.00848 -0.93065 D97 0.73420 -0.00513 0.00000 -0.00758 -0.00766 0.72654 D98 0.17501 0.00084 0.00000 0.00265 0.00255 0.17756 D99 0.70268 0.00048 0.00000 -0.00592 -0.00567 0.69701 D100 -0.46919 -0.00543 0.00000 0.00791 0.00761 -0.46158 D101 1.84714 0.00318 0.00000 0.00011 0.00058 1.84771 D102 -0.64334 -0.00450 0.00000 -0.00508 -0.00555 -0.64890 D103 0.03084 0.00055 0.00000 0.00355 0.00354 0.03439 D104 3.12604 -0.00241 0.00000 -0.01108 -0.01110 3.11494 D105 -3.10196 0.00209 0.00000 0.01349 0.01364 -3.08832 D106 -0.00677 -0.00087 0.00000 -0.00114 -0.00100 -0.00777 D107 -2.66588 0.00489 0.00000 0.00803 0.00781 -2.65807 D108 0.06971 -0.00265 0.00000 -0.00546 -0.00620 0.06351 D109 -3.06158 0.00341 0.00000 0.08778 0.09792 -2.96366 D110 1.15372 0.00447 0.00000 0.04662 0.04731 1.20103 D111 2.84505 -0.01070 0.00000 -0.05142 -0.05443 2.79062 D112 -0.28624 -0.00464 0.00000 0.04182 0.04969 -0.23655 D113 -2.35412 -0.00358 0.00000 0.00066 -0.00092 -2.35504 D114 -1.13867 -0.00867 0.00000 -0.03643 -0.03809 -1.17676 D115 2.01323 -0.00261 0.00000 0.05681 0.06603 2.07925 D116 -0.05466 -0.00156 0.00000 0.01565 0.01542 -0.03924 D117 -0.88820 0.00801 0.00000 0.00774 0.00777 -0.88043 D118 2.24384 0.00984 0.00000 0.02985 0.03085 2.27469 D119 3.04258 -0.00073 0.00000 -0.02457 -0.02500 3.01758 D120 -0.10856 0.00110 0.00000 -0.00246 -0.00192 -0.11049 D121 -0.91243 0.00131 0.00000 -0.03847 -0.03859 -0.95101 D122 -1.96331 -0.00334 0.00000 -0.03552 -0.03626 -1.99956 D123 -2.88800 0.00003 0.00000 0.00045 0.00134 -2.88665 D124 0.20289 0.00009 0.00000 -0.02596 -0.02594 0.17695 D125 3.09330 -0.00259 0.00000 -0.11441 -0.11416 2.97914 D126 2.04242 -0.00724 0.00000 -0.11147 -0.11183 1.93059 D127 1.11773 -0.00387 0.00000 -0.07550 -0.07423 1.04350 D128 -2.07457 -0.00381 0.00000 -0.10190 -0.10151 -2.17608 D129 -1.92429 0.00408 0.00000 0.03115 0.03229 -1.89200 D130 -0.78745 0.00042 0.00000 0.02073 0.02128 -0.76617 D131 1.22793 0.00201 0.00000 0.00647 0.00678 1.23470 D132 2.36477 -0.00165 0.00000 -0.00395 -0.00423 2.36053 D133 0.30226 0.00255 0.00000 -0.00356 -0.00373 0.29853 D134 -1.24734 0.00260 0.00000 0.01449 0.01470 -1.23264 D135 1.77659 0.00059 0.00000 -0.02940 -0.03035 1.74623 D136 0.22699 0.00064 0.00000 -0.01134 -0.01192 0.21506 D137 -1.37391 0.00231 0.00000 -0.00873 -0.00896 -1.38287 D138 -2.92350 0.00236 0.00000 0.00933 0.00947 -2.91404 D139 1.09948 -0.00053 0.00000 -0.00666 -0.00719 1.09229 D140 1.41956 -0.00121 0.00000 -0.00910 -0.00899 1.41057 D141 -0.26334 -0.00006 0.00000 0.02439 0.02450 -0.23884 D142 2.83032 0.00044 0.00000 0.00009 -0.00022 2.83010 Item Value Threshold Converged? Maximum Force 0.030748 0.000450 NO RMS Force 0.007113 0.000300 NO Maximum Displacement 0.162901 0.001800 NO RMS Displacement 0.020032 0.001200 NO Predicted change in Energy=-3.928579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136424 -0.342752 -0.378656 2 6 0 -1.636699 -0.685351 -0.284766 3 6 0 -2.149208 1.880548 -0.342506 4 6 0 -3.428276 1.137343 -0.121442 5 1 0 -3.393037 -0.580233 -1.431607 6 1 0 -3.762424 -0.946620 0.308951 7 1 0 -4.232465 1.484901 -0.795608 8 1 0 -3.766286 1.292230 0.928039 9 6 0 -1.014180 0.017425 -1.384529 10 1 0 -0.359669 -0.467462 -2.105797 11 6 0 -1.315561 1.374629 -1.413959 12 1 0 -0.903082 2.044608 -2.167384 13 1 0 -2.228648 2.972575 -0.371441 14 1 0 -1.491868 -1.763642 -0.190668 15 6 0 -0.281011 0.516868 0.991089 16 1 0 0.650976 0.030018 1.268313 17 6 0 -0.407398 1.902097 0.991116 18 1 0 0.286702 2.608919 1.444466 19 6 0 -1.503591 -0.018962 1.719187 20 6 0 -1.720181 2.228004 1.660589 21 8 0 -1.860561 -1.193401 1.846418 22 8 0 -2.329868 3.297910 1.651313 23 8 0 -2.259041 1.050257 2.265163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541222 0.000000 3 C 2.432892 2.617219 0.000000 4 C 1.530365 2.560983 1.495740 0.000000 5 H 1.109484 2.100242 2.964574 2.160519 0.000000 6 H 1.108754 2.222492 3.319599 2.154018 1.816652 7 H 2.171513 3.421834 2.168363 1.105448 2.318170 8 H 2.185713 3.149105 2.139005 1.113397 3.035352 9 C 2.376011 1.445995 2.417711 2.945753 2.453238 10 H 3.272451 2.234822 3.438720 3.991166 3.109433 11 C 2.708651 2.371017 1.448770 2.488065 2.852666 12 H 3.726507 3.396339 2.215835 3.374257 3.692024 13 H 3.437368 3.706527 1.095296 2.206736 3.886155 14 H 2.181475 1.092036 3.706112 3.488578 2.560240 15 C 3.281544 2.216084 2.669880 3.395289 4.093629 16 H 4.146790 2.856093 3.722933 4.449481 4.900614 17 C 3.789882 3.135911 2.193835 3.308827 4.576635 18 H 4.873800 4.188309 3.107644 4.291697 5.655349 19 C 2.678045 2.116039 2.876723 2.903337 3.716522 20 C 3.573940 3.504142 2.077782 2.698660 4.499591 21 O 2.702292 2.202311 3.784688 3.429660 3.670137 22 O 4.245671 4.482773 2.452930 3.002867 5.067023 23 O 3.114491 3.146710 2.738865 2.659056 4.196493 6 7 8 9 10 6 H 0.000000 7 H 2.711693 0.000000 8 H 2.322872 1.795941 0.000000 9 C 3.368991 3.585759 3.814077 0.000000 10 H 4.199921 4.530658 4.889347 1.087992 0.000000 11 C 3.787314 2.983764 3.390840 1.390575 2.187617 12 H 4.822397 3.644150 4.283183 2.175931 2.570912 13 H 4.263272 2.531476 2.622315 3.351745 4.281931 14 H 2.464258 4.293000 3.970244 2.196745 2.574815 15 C 3.837623 4.443350 3.571037 2.535851 3.250507 16 H 4.620855 5.497677 4.606644 3.132167 3.557177 17 C 4.453845 4.242354 3.414387 3.092549 3.899738 18 H 5.506966 5.167612 4.292677 4.051092 4.741970 19 C 2.819865 4.004066 2.732202 3.142276 4.017488 20 C 4.009479 3.591194 2.366188 3.828555 4.827234 21 O 2.458005 4.447418 3.263981 3.552671 4.289482 22 O 4.676557 3.590863 2.570831 4.659287 5.672353 23 O 3.174027 3.667647 2.029344 3.992076 5.001637 11 12 13 14 15 11 C 0.000000 12 H 1.089339 0.000000 13 H 2.115185 2.417367 0.000000 14 H 3.372872 4.330917 4.796590 0.000000 15 C 2.755051 3.563273 3.417642 2.839622 0.000000 16 H 3.587455 4.275241 4.431667 3.152399 1.087417 17 C 2.624380 3.200334 2.513849 4.001291 1.390982 18 H 3.501616 3.844411 3.123580 4.995624 2.214616 19 C 3.434247 4.441212 3.720985 2.586811 1.520508 20 C 3.216335 3.918502 2.223076 4.405963 2.333972 21 O 4.185912 5.245195 4.733893 2.147283 2.480239 22 O 3.758154 4.264848 2.051249 5.451095 3.516803 23 O 3.811996 4.740763 3.263114 3.812832 2.412545 16 17 18 19 20 16 H 0.000000 17 C 2.168335 0.000000 18 H 2.610452 1.089449 0.000000 19 C 2.201783 2.328560 3.191611 0.000000 20 C 3.256902 1.509240 2.054114 2.258141 0.000000 21 O 2.852854 3.524958 4.385196 1.234067 3.429322 22 O 4.439734 2.465774 2.713657 3.418915 1.231464 23 O 3.240802 2.403624 3.095768 1.418458 1.429324 21 22 23 21 O 0.000000 22 O 4.519977 0.000000 23 O 2.316924 2.331045 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509942 -0.145380 -1.318129 2 6 0 -1.731305 0.254133 0.153860 3 6 0 0.299844 -1.351643 -0.227914 4 6 0 -0.165862 -0.838294 -1.553368 5 1 0 -2.325844 -0.870326 -1.517407 6 1 0 -1.587182 0.712704 -2.016027 7 1 0 -0.285596 -1.649858 -2.294342 8 1 0 0.582060 -0.115454 -1.950567 9 6 0 -1.819117 -0.993361 0.879771 10 1 0 -2.638079 -1.232053 1.555089 11 6 0 -0.744076 -1.844283 0.647569 12 1 0 -0.652504 -2.811576 1.140133 13 1 0 1.161569 -2.027311 -0.251889 14 1 0 -2.543355 0.979245 0.239467 15 6 0 -0.007713 0.676226 1.481300 16 1 0 -0.235816 1.262135 2.368518 17 6 0 1.107205 -0.153465 1.422980 18 1 0 1.944497 -0.151701 2.120002 19 6 0 -0.005613 1.478199 0.189488 20 6 0 1.768087 0.084386 0.087140 21 8 0 -0.874911 2.246106 -0.231892 22 8 0 2.624168 -0.605391 -0.467690 23 8 0 1.179642 1.222420 -0.546563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588082 1.0309315 0.8681659 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 486.4006451407 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) = 0.146934959132 A.U. after 17 cycles Convg = 0.6042D-08 -V/T = 1.0031 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=2.75D-01 Max=3.72D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.03D-02 Max=8.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.49D-02 Max=2.09D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.38D-03 Max=4.78D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.43D-04 Max=1.37D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-04 Max=3.58D-03 LinEq1: Iter= 6 NonCon= 72 RMS=5.71D-05 Max=6.74D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.11D-05 Max=1.39D-04 LinEq1: Iter= 8 NonCon= 71 RMS=2.19D-06 Max=2.73D-05 LinEq1: Iter= 9 NonCon= 40 RMS=4.68D-07 Max=4.62D-06 LinEq1: Iter= 10 NonCon= 3 RMS=7.86D-08 Max=6.82D-07 LinEq1: Iter= 11 NonCon= 3 RMS=1.24D-08 Max=7.17D-08 LinEq1: Iter= 12 NonCon= 0 RMS=2.07D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 103.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.007080603 0.008551173 0.022290260 2 6 -0.014676375 0.009492013 -0.133818430 3 6 0.004961794 0.012353587 -0.128172873 4 6 0.026669070 -0.020958493 0.012212156 5 1 -0.006923550 -0.005263057 -0.007270987 6 1 0.000425771 -0.007043499 0.004186007 7 1 -0.002582856 0.006956503 -0.007604117 8 1 -0.014221074 0.000427910 0.001701984 9 6 -0.008554594 0.001690759 0.021522684 10 1 0.008235032 -0.001142203 0.002092048 11 6 -0.018621763 -0.003048181 0.017661586 12 1 0.005912342 0.004828652 0.000894266 13 1 -0.005185764 0.012785984 -0.007702044 14 1 0.013462030 -0.005688792 0.009760214 15 6 -0.015234610 -0.015156108 0.051910048 16 1 0.006169184 -0.011431709 -0.020059972 17 6 -0.032147374 -0.008794397 0.047156428 18 1 0.019535542 0.011756185 -0.033587787 19 6 0.013393339 0.001006768 0.030806218 20 6 0.009155419 0.007129325 0.027926753 21 8 -0.007758765 0.010296118 0.056053130 22 8 -0.004174288 -0.006371578 0.039187424 23 8 0.015080888 -0.002376960 -0.007144997 ------------------------------------------------------------------- Cartesian Forces: Max 0.133818430 RMS 0.028256223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028153855 RMS 0.005923588 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.07679 -0.00060 0.00202 0.00474 0.00799 Eigenvalues --- 0.00855 0.01021 0.01033 0.01172 0.01242 Eigenvalues --- 0.01608 0.01669 0.01823 0.02014 0.02088 Eigenvalues --- 0.02234 0.02296 0.02394 0.02515 0.02757 Eigenvalues --- 0.02884 0.02990 0.03070 0.03150 0.03531 Eigenvalues --- 0.03724 0.03841 0.03993 0.04208 0.04471 Eigenvalues --- 0.05334 0.05635 0.06442 0.07276 0.08002 Eigenvalues --- 0.09975 0.10292 0.10539 0.11558 0.12644 Eigenvalues --- 0.15272 0.19507 0.22814 0.24721 0.25131 Eigenvalues --- 0.26413 0.28193 0.28872 0.30208 0.31920 Eigenvalues --- 0.32820 0.35307 0.35934 0.36582 0.37029 Eigenvalues --- 0.37479 0.38152 0.40922 0.41969 0.50440 Eigenvalues --- 0.64314 0.74163 0.76622 Eigenvectors required to have negative eigenvalues: R7 R13 R5 R11 D110 1 -0.51214 -0.43461 0.16033 0.15031 0.13818 D129 D135 R28 A64 A14 1 0.13320 -0.13199 0.12889 -0.12584 0.12185 RFO step: Lambda0=1.354234217D-03 Lambda=-7.37681375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.02046012 RMS(Int)= 0.00213039 Iteration 2 RMS(Cart)= 0.00117931 RMS(Int)= 0.00135991 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00135989 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91249 -0.00792 0.00000 -0.01755 -0.01874 2.89375 R2 2.89197 -0.00515 0.00000 -0.00587 -0.00686 2.88511 R3 2.09662 0.00963 0.00000 0.01050 0.01050 2.10712 R4 2.09524 0.00872 0.00000 0.00880 0.00904 2.10428 R5 2.73253 -0.01122 0.00000 -0.01511 -0.01368 2.71885 R6 2.06365 0.00552 0.00000 0.00533 0.00545 2.06910 R7 4.18779 0.00480 0.00000 0.02160 0.02081 4.20860 R8 3.99873 0.02232 0.00000 0.09487 0.09509 4.09383 R9 4.16176 0.02815 0.00000 0.11198 0.11227 4.27403 R10 2.82654 0.00071 0.00000 0.00310 0.00427 2.83080 R11 2.73778 -0.02086 0.00000 -0.02284 -0.02342 2.71436 R12 2.06981 0.00666 0.00000 0.00700 0.00709 2.07690 R13 4.14575 0.00991 0.00000 -0.03436 -0.03507 4.11068 R14 3.92644 0.02154 0.00000 0.09484 0.09577 4.02221 R15 4.63537 0.01578 0.00000 0.07160 0.07295 4.70832 R16 2.08899 0.00870 0.00000 0.00923 0.00923 2.09823 R17 2.10401 0.00888 0.00000 0.01029 0.01078 2.11479 R18 4.64496 0.00433 0.00000 0.02511 0.02538 4.67034 R19 4.47145 -0.00046 0.00000 -0.03199 -0.03234 4.43911 R20 3.83490 0.00629 0.00000 0.02560 0.02580 3.86071 R21 2.05601 0.00408 0.00000 0.00504 0.00504 2.06105 R22 2.62781 0.00884 0.00000 0.00526 0.00621 2.63402 R23 2.05855 0.00459 0.00000 0.00427 0.00427 2.06282 R24 4.20101 0.01535 0.00000 0.06924 0.06868 4.26968 R25 3.87630 0.01425 0.00000 0.06824 0.06830 3.94460 R26 4.05778 0.01839 0.00000 0.06000 0.05981 4.11759 R27 2.05492 0.00529 0.00000 0.00283 0.00283 2.05775 R28 2.62858 0.01105 0.00000 0.00664 0.00706 2.63564 R29 2.87334 -0.01086 0.00000 -0.01942 -0.02021 2.85313 R30 2.05876 0.00610 0.00000 0.00272 0.00272 2.06148 R31 2.85205 -0.00595 0.00000 -0.00836 -0.00826 2.84379 R32 2.33205 -0.00226 0.00000 -0.00596 -0.00647 2.32558 R33 2.68050 -0.00751 0.00000 -0.00256 -0.00362 2.67688 R34 2.32713 -0.00424 0.00000 -0.00442 -0.00539 2.32174 R35 2.70103 -0.00145 0.00000 -0.00819 -0.00830 2.69274 A1 1.97178 -0.00021 0.00000 -0.00305 -0.00364 1.96814 A2 1.80832 0.00074 0.00000 0.00201 0.00222 1.81054 A3 1.97202 -0.00142 0.00000 0.00054 0.00062 1.97265 A4 1.89908 -0.00111 0.00000 -0.00225 -0.00221 1.89686 A5 1.89109 0.00170 0.00000 0.00673 0.00703 1.89811 A6 1.91920 0.00023 0.00000 -0.00466 -0.00470 1.91450 A7 1.83854 0.00291 0.00000 0.01842 0.01820 1.85674 A8 1.93242 0.00352 0.00000 0.01724 0.01633 1.94875 A9 2.10570 -0.00005 0.00000 -0.01378 -0.01390 2.09180 A10 1.61971 0.00060 0.00000 -0.00598 -0.00579 1.61392 A11 1.58212 -0.00096 0.00000 -0.00759 -0.00741 1.57470 A12 2.08098 0.00581 0.00000 0.01700 0.01649 2.09747 A13 1.48152 0.00181 0.00000 0.00400 0.00394 1.48547 A14 2.14139 -0.00342 0.00000 -0.00579 -0.00609 2.13530 A15 2.67227 -0.00676 0.00000 -0.02245 -0.02242 2.64985 A16 1.98770 -0.01219 0.00000 -0.03862 -0.03857 1.94912 A17 1.79365 -0.00920 0.00000 -0.03986 -0.03974 1.75391 A18 1.19200 -0.00880 0.00000 -0.02636 -0.02626 1.16574 A19 2.01291 0.00296 0.00000 0.01147 0.01119 2.02410 A20 2.02337 0.00053 0.00000 -0.00340 -0.00491 2.01846 A21 2.20679 -0.01056 0.00000 -0.04232 -0.04300 2.16379 A22 1.68825 -0.00552 0.00000 -0.03866 -0.03853 1.64971 A23 1.67498 -0.00592 0.00000 -0.03704 -0.03739 1.63759 A24 1.95019 0.00474 0.00000 0.02557 0.02625 1.97645 A25 1.56695 0.00223 0.00000 0.01040 0.01105 1.57800 A26 2.28175 -0.00190 0.00000 0.00375 0.00383 2.28559 A27 2.57792 0.00082 0.00000 0.01690 0.01649 2.59441 A28 1.63469 -0.00012 0.00000 -0.00023 -0.00021 1.63448 A29 1.11373 -0.00386 0.00000 -0.00756 -0.00812 1.10562 A30 1.86778 0.00338 0.00000 0.01150 0.01230 1.88008 A31 1.91804 0.00142 0.00000 0.00519 0.00511 1.92315 A32 1.92929 -0.00278 0.00000 -0.01294 -0.01357 1.91572 A33 1.95599 -0.00451 0.00000 -0.01803 -0.01816 1.93783 A34 1.90688 0.00268 0.00000 0.01946 0.01936 1.92624 A35 1.88626 -0.00024 0.00000 -0.00530 -0.00515 1.88112 A36 1.57653 0.00455 0.00000 0.01955 0.01959 1.59612 A37 1.65521 0.00142 0.00000 0.01185 0.01207 1.66728 A38 1.95951 0.00085 0.00000 0.01423 0.01456 1.97407 A39 2.14907 -0.00304 0.00000 -0.00765 -0.00801 2.14107 A40 1.97920 0.00406 0.00000 0.01394 0.01461 1.99381 A41 2.15475 -0.00104 0.00000 -0.00649 -0.00686 2.14789 A42 2.03743 -0.00180 0.00000 -0.00514 -0.00649 2.03094 A43 2.11135 -0.00062 0.00000 0.00242 0.00302 2.11438 A44 2.13276 0.00226 0.00000 0.00181 0.00243 2.13518 A45 2.01330 -0.00465 0.00000 -0.01680 -0.01782 1.99548 A46 2.07679 -0.00697 0.00000 -0.03186 -0.03173 2.04507 A47 2.12202 0.00883 0.00000 0.03122 0.03037 2.15239 A48 1.99246 -0.00055 0.00000 0.00178 0.00209 1.99455 A49 1.85238 -0.00443 0.00000 -0.00719 -0.00624 1.84614 A50 1.63318 0.00327 0.00000 0.03057 0.03062 1.66381 A51 2.44211 -0.00763 0.00000 -0.09575 -0.09820 2.34391 A52 2.19966 0.00330 0.00000 0.04936 0.04369 2.24335 A53 1.86930 0.00247 0.00000 0.00873 0.00717 1.87647 A54 1.80235 -0.00279 0.00000 0.00911 0.01553 1.81788 A55 2.17536 -0.00496 0.00000 -0.01530 -0.01523 2.16013 A56 2.23614 -0.00002 0.00000 0.00593 0.00595 2.24208 A57 1.92507 0.00275 0.00000 0.00467 0.00442 1.92949 A58 2.12190 -0.00276 0.00000 -0.01083 -0.01079 2.11111 A59 0.99662 0.00090 0.00000 0.00571 0.00548 1.00209 A60 1.76414 0.00290 0.00000 0.02421 0.02441 1.78854 A61 1.21503 0.00046 0.00000 -0.00014 -0.00057 1.21446 A62 2.12873 -0.00310 0.00000 -0.03395 -0.03468 2.09406 A63 1.48383 -0.00329 0.00000 -0.01112 -0.01145 1.47238 A64 1.43620 0.00101 0.00000 -0.03182 -0.03169 1.40451 A65 2.18508 0.00277 0.00000 0.01832 0.01838 2.20347 A66 2.23308 0.00790 0.00000 0.00999 0.01005 2.24312 A67 1.91519 -0.00543 0.00000 -0.00625 -0.00583 1.90936 A68 2.13226 -0.00253 0.00000 -0.00565 -0.00653 2.12573 A69 0.98867 -0.00402 0.00000 -0.01692 -0.01704 0.97163 A70 1.12200 -0.00310 0.00000 -0.00971 -0.01025 1.11175 A71 1.63462 0.00191 0.00000 -0.00261 -0.00270 1.63192 A72 1.67625 -0.00332 0.00000 -0.01319 -0.01329 1.66296 A73 1.80476 0.00082 0.00000 -0.00359 -0.00395 1.80080 A74 1.83125 0.00484 0.00000 0.00593 0.00595 1.83720 D1 -1.14914 0.00679 0.00000 0.02535 0.02578 -1.12336 D2 2.86201 -0.00507 0.00000 -0.02126 -0.02136 2.84065 D3 0.47677 0.01072 0.00000 0.03713 0.03701 0.51378 D4 1.03327 0.00409 0.00000 0.02159 0.02170 1.05497 D5 1.61063 -0.00038 0.00000 0.00443 0.00481 1.61544 D6 0.90297 0.00580 0.00000 0.02236 0.02268 0.92565 D7 -1.36906 -0.00606 0.00000 -0.02424 -0.02446 -1.39352 D8 2.52888 0.00974 0.00000 0.03415 0.03391 2.56279 D9 3.08538 0.00310 0.00000 0.01861 0.01860 3.10398 D10 -2.62044 -0.00137 0.00000 0.00145 0.00171 -2.61873 D11 2.97929 0.00580 0.00000 0.01829 0.01872 2.99802 D12 0.70726 -0.00606 0.00000 -0.02832 -0.02842 0.67884 D13 -1.67798 0.00973 0.00000 0.03007 0.02996 -1.64802 D14 -1.12148 0.00310 0.00000 0.01454 0.01465 -1.10683 D15 -0.54412 -0.00137 0.00000 -0.00263 -0.00225 -0.54636 D16 0.35038 0.00114 0.00000 0.00246 0.00240 0.35278 D17 2.47818 -0.00142 0.00000 -0.00930 -0.00907 2.46911 D18 -1.72446 -0.00255 0.00000 -0.02064 -0.02064 -1.74510 D19 -1.64768 0.00105 0.00000 0.00312 0.00310 -1.64458 D20 0.48011 -0.00151 0.00000 -0.00863 -0.00836 0.47176 D21 2.56066 -0.00265 0.00000 -0.01998 -0.01993 2.54073 D22 2.54921 0.00044 0.00000 0.00612 0.00597 2.55518 D23 -1.60618 -0.00212 0.00000 -0.00563 -0.00549 -1.61167 D24 0.47437 -0.00326 0.00000 -0.01698 -0.01706 0.45730 D25 0.48227 0.00426 0.00000 0.01363 0.01343 0.49569 D26 -1.71642 0.00426 0.00000 0.01206 0.01232 -1.70410 D27 2.49316 0.00446 0.00000 0.01347 0.01354 2.50671 D28 -2.23760 -0.00556 0.00000 -0.03170 -0.03173 -2.26933 D29 0.92281 -0.00394 0.00000 -0.02043 -0.02036 0.90244 D30 -0.05552 0.00599 0.00000 0.02018 0.02049 -0.03503 D31 3.10488 0.00761 0.00000 0.03145 0.03186 3.13675 D32 1.94408 -0.00615 0.00000 -0.01951 -0.01950 1.92458 D33 -1.17870 -0.00453 0.00000 -0.00824 -0.00813 -1.18683 D34 2.23622 -0.00694 0.00000 -0.03498 -0.03487 2.20135 D35 -0.88656 -0.00532 0.00000 -0.02371 -0.02350 -0.91006 D36 1.87205 0.00103 0.00000 -0.02021 -0.02036 1.85169 D37 -1.25073 0.00266 0.00000 -0.00894 -0.00899 -1.25972 D38 2.79326 -0.00284 0.00000 0.00796 0.00873 2.80199 D39 -0.73773 -0.00804 0.00000 -0.03014 -0.02974 -0.76747 D40 -1.66056 0.00161 0.00000 0.03087 0.03115 -1.62941 D41 1.09163 -0.00359 0.00000 -0.00722 -0.00732 1.08431 D42 0.42988 0.00702 0.00000 0.04568 0.04539 0.47527 D43 -3.10111 0.00182 0.00000 0.00758 0.00692 -3.09419 D44 1.44599 0.00451 0.00000 0.02862 0.02877 1.47476 D45 -2.08500 -0.00069 0.00000 -0.00948 -0.00970 -2.09470 D46 -0.57381 -0.00236 0.00000 -0.00220 -0.00216 -0.57597 D47 1.35045 0.00064 0.00000 0.01445 0.01424 1.36469 D48 -2.52824 -0.00484 0.00000 -0.01272 -0.01226 -2.54050 D49 0.26028 0.00233 0.00000 0.00374 0.00368 0.26396 D50 2.48371 -0.00255 0.00000 0.00012 0.00039 2.48410 D51 2.40649 0.00487 0.00000 -0.00147 -0.00141 2.40507 D52 0.63272 -0.00420 0.00000 -0.02037 -0.01993 0.61279 D53 -1.47107 -0.00547 0.00000 -0.02354 -0.02329 -1.49436 D54 2.72202 -0.00409 0.00000 -0.01846 -0.01800 2.70402 D55 2.95921 0.00713 0.00000 0.02878 0.02939 2.98860 D56 0.85542 0.00586 0.00000 0.02561 0.02603 0.88145 D57 -1.23467 0.00724 0.00000 0.03070 0.03131 -1.20336 D58 -1.28948 -0.00212 0.00000 -0.01383 -0.01326 -1.30274 D59 2.88992 -0.00339 0.00000 -0.01700 -0.01662 2.87330 D60 0.79982 -0.00202 0.00000 -0.01191 -0.01134 0.78849 D61 -1.83730 0.00108 0.00000 0.00068 0.00061 -1.83668 D62 2.34210 -0.00019 0.00000 -0.00249 -0.00274 2.33936 D63 0.25200 0.00119 0.00000 0.00259 0.00254 0.25454 D64 -2.36604 0.00448 0.00000 0.01296 0.01272 -2.35332 D65 1.81336 0.00321 0.00000 0.00980 0.00936 1.82272 D66 -0.27673 0.00459 0.00000 0.01488 0.01464 -0.26209 D67 -0.91030 0.00736 0.00000 0.02446 0.02477 -0.88553 D68 2.29153 0.01022 0.00000 0.04105 0.04137 2.33290 D69 3.01319 -0.00162 0.00000 -0.00978 -0.00938 3.00381 D70 -0.06816 0.00124 0.00000 0.00682 0.00721 -0.06094 D71 1.37514 -0.00249 0.00000 -0.01427 -0.01454 1.36060 D72 -1.70621 0.00037 0.00000 0.00232 0.00205 -1.70416 D73 1.27770 -0.00061 0.00000 -0.02384 -0.02330 1.25440 D74 -1.80365 0.00225 0.00000 -0.00725 -0.00671 -1.81036 D75 1.96310 -0.00975 0.00000 -0.04766 -0.04844 1.91466 D76 -1.11825 -0.00689 0.00000 -0.03106 -0.03184 -1.15009 D77 0.96959 0.00037 0.00000 0.00827 0.00755 0.97714 D78 -2.31590 -0.00804 0.00000 -0.11910 -0.11316 -2.42907 D79 -1.15862 -0.00067 0.00000 0.00334 0.00286 -1.15576 D80 1.83907 -0.00908 0.00000 -0.12403 -0.11785 1.72122 D81 -3.10937 -0.00557 0.00000 -0.02298 -0.02422 -3.13359 D82 -0.11168 -0.01398 0.00000 -0.15035 -0.14493 -0.25661 D83 2.31954 -0.00427 0.00000 -0.02223 -0.02241 2.29713 D84 -0.96595 -0.01268 0.00000 -0.14961 -0.14313 -1.10908 D85 -0.13230 -0.00099 0.00000 -0.00155 -0.00156 -0.13387 D86 0.57696 0.00045 0.00000 0.00565 0.00561 0.58256 D87 -2.43755 0.00300 0.00000 0.02535 0.02488 -2.41267 D88 -1.72829 0.00443 0.00000 0.03255 0.03205 -1.69624 D89 1.83096 0.00165 0.00000 0.00767 0.00808 1.83904 D90 1.24275 0.00173 0.00000 0.00515 0.00567 1.24843 D91 -0.21999 -0.00245 0.00000 -0.01050 -0.01055 -0.23054 D92 -0.80820 -0.00237 0.00000 -0.01302 -0.01296 -0.82116 D93 -2.35255 0.00158 0.00000 0.00299 0.00317 -2.34938 D94 -2.94076 0.00166 0.00000 0.00047 0.00076 -2.94000 D95 -0.36581 -0.00073 0.00000 -0.00154 -0.00127 -0.36709 D96 -0.93065 0.00038 0.00000 0.00844 0.00852 -0.92213 D97 0.72654 -0.00429 0.00000 -0.00517 -0.00521 0.72134 D98 0.17756 0.00076 0.00000 0.00240 0.00234 0.17990 D99 0.69701 0.00022 0.00000 -0.00525 -0.00491 0.69210 D100 -0.46158 -0.00363 0.00000 0.01512 0.01482 -0.44676 D101 1.84771 0.00242 0.00000 0.00393 0.00455 1.85227 D102 -0.64890 -0.00359 0.00000 -0.00002 -0.00036 -0.64926 D103 0.03439 0.00046 0.00000 0.00800 0.00802 0.04241 D104 3.11494 -0.00255 0.00000 -0.00880 -0.00877 3.10617 D105 -3.08832 0.00211 0.00000 0.01933 0.01946 -3.06887 D106 -0.00777 -0.00089 0.00000 0.00253 0.00266 -0.00511 D107 -2.65807 0.00364 0.00000 0.00752 0.00728 -2.65079 D108 0.06351 -0.00166 0.00000 -0.00557 -0.00613 0.05738 D109 -2.96366 0.00633 0.00000 0.11265 0.12110 -2.84256 D110 1.20103 0.00522 0.00000 0.05046 0.05107 1.25211 D111 2.79062 -0.01060 0.00000 -0.05836 -0.06118 2.72944 D112 -0.23655 -0.00261 0.00000 0.05986 0.06605 -0.17050 D113 -2.35504 -0.00371 0.00000 -0.00233 -0.00397 -2.35901 D114 -1.17676 -0.00784 0.00000 -0.03362 -0.03485 -1.21161 D115 2.07925 0.00015 0.00000 0.08461 0.09238 2.17164 D116 -0.03924 -0.00096 0.00000 0.02242 0.02236 -0.01688 D117 -0.88043 0.00650 0.00000 0.01104 0.01099 -0.86944 D118 2.27469 0.00896 0.00000 0.03082 0.03157 2.30626 D119 3.01758 -0.00125 0.00000 -0.02786 -0.02829 2.98929 D120 -0.11049 0.00120 0.00000 -0.00808 -0.00772 -0.11820 D121 -0.95101 -0.00030 0.00000 -0.04741 -0.04747 -0.99848 D122 -1.99956 -0.00329 0.00000 -0.03933 -0.04012 -2.03968 D123 -2.88665 0.00063 0.00000 -0.00290 -0.00229 -2.88894 D124 0.17695 -0.00045 0.00000 -0.03123 -0.03133 0.14562 D125 2.97914 -0.00405 0.00000 -0.11955 -0.11833 2.86081 D126 1.93059 -0.00704 0.00000 -0.11148 -0.11098 1.81961 D127 1.04350 -0.00312 0.00000 -0.07504 -0.07315 0.97035 D128 -2.17608 -0.00420 0.00000 -0.10337 -0.10219 -2.27827 D129 -1.89200 0.00484 0.00000 0.02880 0.02971 -1.86229 D130 -0.76617 0.00182 0.00000 0.01853 0.01890 -0.74727 D131 1.23470 0.00218 0.00000 0.00715 0.00736 1.24206 D132 2.36053 -0.00084 0.00000 -0.00311 -0.00345 2.35709 D133 0.29853 0.00205 0.00000 -0.01003 -0.01010 0.28843 D134 -1.23264 0.00290 0.00000 0.01169 0.01187 -1.22077 D135 1.74623 -0.00121 0.00000 -0.03141 -0.03212 1.71411 D136 0.21506 -0.00036 0.00000 -0.00970 -0.01015 0.20492 D137 -1.38287 0.00103 0.00000 -0.01329 -0.01347 -1.39634 D138 -2.91404 0.00189 0.00000 0.00842 0.00850 -2.90554 D139 1.09229 -0.00046 0.00000 -0.00945 -0.00983 1.08246 D140 1.41057 -0.00075 0.00000 -0.01249 -0.01226 1.39831 D141 -0.23884 0.00079 0.00000 0.02562 0.02577 -0.21308 D142 2.83010 0.00035 0.00000 0.00006 -0.00008 2.83003 Item Value Threshold Converged? Maximum Force 0.028154 0.000450 NO RMS Force 0.005924 0.000300 NO Maximum Displacement 0.197598 0.001800 NO RMS Displacement 0.020844 0.001200 NO Predicted change in Energy=-3.500502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135943 -0.337991 -0.379259 2 6 0 -1.646107 -0.684631 -0.307689 3 6 0 -2.137061 1.891220 -0.373583 4 6 0 -3.410854 1.142454 -0.127015 5 1 0 -3.413456 -0.578476 -1.432097 6 1 0 -3.757667 -0.941773 0.319933 7 1 0 -4.220176 1.501496 -0.797036 8 1 0 -3.750952 1.289607 0.928952 9 6 0 -1.012422 0.023097 -1.388236 10 1 0 -0.338547 -0.462490 -2.095086 11 6 0 -1.304285 1.385451 -1.428977 12 1 0 -0.868669 2.053896 -2.173967 13 1 0 -2.222078 2.986973 -0.375515 14 1 0 -1.487099 -1.761170 -0.186716 15 6 0 -0.294406 0.499506 1.007861 16 1 0 0.641043 0.000236 1.255646 17 6 0 -0.440951 1.886370 0.988407 18 1 0 0.256040 2.648404 1.339901 19 6 0 -1.496726 -0.029912 1.751957 20 6 0 -1.730736 2.215362 1.690439 21 8 0 -1.861710 -1.197689 1.884494 22 8 0 -2.355027 3.273537 1.687833 23 8 0 -2.254010 1.036432 2.296034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531304 0.000000 3 C 2.442781 2.623050 0.000000 4 C 1.526735 2.546609 1.497997 0.000000 5 H 1.115040 2.097400 2.974732 2.159825 0.000000 6 H 1.113536 2.217818 3.336641 2.159639 1.822108 7 H 2.175732 3.412396 2.161149 1.110334 2.319565 8 H 2.176862 3.139630 2.159440 1.119101 3.029553 9 C 2.378605 1.438756 2.405041 2.931914 2.475637 10 H 3.284049 2.225723 3.426102 3.986003 3.147708 11 C 2.725276 2.378943 1.436375 2.488330 2.881947 12 H 3.752683 3.403959 2.208316 3.388723 3.735731 13 H 3.448268 3.717126 1.099048 2.208437 3.904891 14 H 2.186595 1.094922 3.714475 3.483595 2.580812 15 C 3.271060 2.227094 2.690843 3.378398 4.104133 16 H 4.129520 2.853790 3.734712 4.431059 4.898759 17 C 3.752502 3.121268 2.175277 3.258511 4.557421 18 H 4.835247 4.176343 3.039126 4.226800 5.618001 19 C 2.706294 2.166359 2.935762 2.927262 3.756724 20 C 3.574614 3.522732 2.128463 2.697604 4.515231 21 O 2.736298 2.261721 3.836156 3.452866 3.713639 22 O 4.233892 4.489073 2.491535 2.991648 5.068752 23 O 3.134332 3.179777 2.805565 2.687135 4.225068 6 7 8 9 10 6 H 0.000000 7 H 2.726004 0.000000 8 H 2.313008 1.801139 0.000000 9 C 3.374194 3.581183 3.804334 0.000000 10 H 4.213360 4.539737 4.884583 1.090659 0.000000 11 C 3.807065 2.985839 3.399294 1.393863 2.188890 12 H 4.851791 3.665198 4.303463 2.182243 2.572830 13 H 4.275129 2.525216 2.630616 3.357594 4.289919 14 H 2.466492 4.299673 3.959418 2.202857 2.578297 15 C 3.813752 4.435460 3.546576 2.546329 3.248948 16 H 4.594735 5.486232 4.588991 3.118427 3.521522 17 C 4.409745 4.197436 3.363891 3.073565 3.877571 18 H 5.480835 5.091012 4.251023 3.992990 4.672295 19 C 2.827372 4.032339 2.738614 3.177762 4.040821 20 C 3.994275 3.590884 2.349076 3.847109 4.841413 21 O 2.471436 4.476445 3.266334 3.594770 4.324072 22 O 4.648375 3.576798 2.541749 4.672276 5.686349 23 O 3.174784 3.694479 2.042999 4.017741 5.019731 11 12 13 14 15 11 C 0.000000 12 H 1.091599 0.000000 13 H 2.125323 2.436550 0.000000 14 H 3.387899 4.345843 4.808399 0.000000 15 C 2.782613 3.587469 3.437607 2.821380 0.000000 16 H 3.593094 4.273055 4.447331 3.116400 1.088914 17 C 2.615341 3.195562 2.498804 3.972391 1.394721 18 H 3.419993 3.737069 3.032878 4.981309 2.242991 19 C 3.486922 4.488829 3.762163 2.599192 1.509813 20 C 3.255974 3.962684 2.259418 4.404075 2.339470 21 O 4.238211 5.294341 4.769582 2.178934 2.470911 22 O 3.792550 4.313964 2.087391 5.442014 3.521899 23 O 3.859987 4.789082 3.307991 3.818216 2.405770 16 17 18 19 20 16 H 0.000000 17 C 2.190806 0.000000 18 H 2.677335 1.090890 0.000000 19 C 2.194832 2.317284 3.227283 0.000000 20 C 3.274319 1.504868 2.063415 2.258274 0.000000 21 O 2.845040 3.511830 4.424239 1.230644 3.421072 22 O 4.458444 2.465181 2.707308 3.413733 1.228610 23 O 3.246143 2.391540 3.132570 1.416542 1.424934 21 22 23 21 O 0.000000 22 O 4.502655 0.000000 23 O 2.305334 2.320507 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492125 -0.074314 -1.339036 2 6 0 -1.736620 0.297651 0.126146 3 6 0 0.233182 -1.398207 -0.226469 4 6 0 -0.177962 -0.823043 -1.547129 5 1 0 -2.336595 -0.760559 -1.582452 6 1 0 -1.514876 0.805398 -2.021350 7 1 0 -0.308496 -1.622438 -2.306582 8 1 0 0.603981 -0.117179 -1.924897 9 6 0 -1.872543 -0.942678 0.842474 10 1 0 -2.703104 -1.143169 1.520345 11 6 0 -0.833997 -1.846335 0.624110 12 1 0 -0.787219 -2.814522 1.126120 13 1 0 1.085876 -2.091068 -0.254064 14 1 0 -2.500602 1.075940 0.223362 15 6 0 -0.006975 0.669245 1.478993 16 1 0 -0.252318 1.236668 2.375415 17 6 0 1.062092 -0.223507 1.405958 18 1 0 1.866632 -0.380684 2.125717 19 6 0 0.063996 1.498572 0.219344 20 6 0 1.775879 0.030127 0.105648 21 8 0 -0.756824 2.307972 -0.211481 22 8 0 2.606018 -0.675733 -0.461902 23 8 0 1.245452 1.203579 -0.504348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450635 1.0350593 0.8583936 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 485.6269145821 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) = 0.112064906898 A.U. after 17 cycles Convg = 0.5276D-08 -V/T = 1.0024 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=2.68D-01 Max=3.91D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.79D-02 Max=7.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.41D-02 Max=1.90D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.19D-03 Max=4.50D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.40D-04 Max=1.31D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-04 Max=3.23D-03 LinEq1: Iter= 6 NonCon= 72 RMS=5.37D-05 Max=6.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.01D-05 Max=1.23D-04 LinEq1: Iter= 8 NonCon= 68 RMS=1.91D-06 Max=2.28D-05 LinEq1: Iter= 9 NonCon= 33 RMS=3.87D-07 Max=3.72D-06 LinEq1: Iter= 10 NonCon= 3 RMS=6.39D-08 Max=4.87D-07 LinEq1: Iter= 11 NonCon= 0 RMS=9.25D-09 Max=6.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004484618 0.005956294 0.019358422 2 6 -0.010127957 0.007967355 -0.116193609 3 6 0.001723382 0.016390502 -0.109174436 4 6 0.022641028 -0.016659852 0.012326582 5 1 -0.006123961 -0.004723473 -0.004163599 6 1 0.001787063 -0.004853042 0.002400438 7 1 -0.001101458 0.005197399 -0.005517612 8 1 -0.011348956 0.001412169 -0.001604541 9 6 -0.005929648 0.001755619 0.016015019 10 1 0.007096176 -0.000225183 0.002697228 11 6 -0.013688075 -0.006997470 0.012677086 12 1 0.005173638 0.003136059 0.001441740 13 1 -0.004190505 0.009573307 -0.005915720 14 1 0.012033030 -0.002781795 0.008942369 15 6 -0.013413267 -0.010119941 0.046178916 16 1 0.004763036 -0.008450318 -0.019886027 17 6 -0.026184268 -0.004547060 0.040430496 18 1 0.016145837 0.005964797 -0.032621236 19 6 0.010637563 -0.001439670 0.027254501 20 6 0.007778888 0.001984663 0.026359590 21 8 -0.008194448 0.006237934 0.048518883 22 8 -0.004569162 -0.004093277 0.034852774 23 8 0.010607447 -0.000685016 -0.004377263 ------------------------------------------------------------------- Cartesian Forces: Max 0.116193609 RMS 0.024306111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025151257 RMS 0.004983046 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07636 0.00193 0.00231 0.00473 0.00798 Eigenvalues --- 0.00847 0.01048 0.01058 0.01201 0.01233 Eigenvalues --- 0.01576 0.01604 0.01858 0.01989 0.02067 Eigenvalues --- 0.02243 0.02251 0.02362 0.02586 0.02751 Eigenvalues --- 0.02837 0.02985 0.03037 0.03126 0.03455 Eigenvalues --- 0.03637 0.03812 0.03976 0.04214 0.04411 Eigenvalues --- 0.05349 0.05639 0.06322 0.07245 0.08030 Eigenvalues --- 0.10110 0.10391 0.10670 0.11582 0.12989 Eigenvalues --- 0.15825 0.20383 0.23058 0.24984 0.25765 Eigenvalues --- 0.26249 0.28111 0.28896 0.30415 0.31843 Eigenvalues --- 0.32783 0.35122 0.35794 0.36235 0.36799 Eigenvalues --- 0.37255 0.38013 0.41965 0.42796 0.51109 Eigenvalues --- 0.64181 0.76241 0.78870 Eigenvectors required to have negative eigenvalues: R7 R13 R5 R11 D110 1 -0.50486 -0.45537 0.15501 0.14667 0.14276 D135 D129 R28 A64 R22 1 -0.13113 0.13068 0.13031 -0.12852 -0.12226 RFO step: Lambda0=6.179105240D-04 Lambda=-6.32258151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.01760755 RMS(Int)= 0.00064947 Iteration 2 RMS(Cart)= 0.00039609 RMS(Int)= 0.00040508 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00040508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89375 -0.00544 0.00000 -0.01435 -0.01458 2.87917 R2 2.88511 -0.00307 0.00000 -0.00400 -0.00412 2.88099 R3 2.10712 0.00647 0.00000 0.00899 0.00899 2.11611 R4 2.10428 0.00574 0.00000 0.00693 0.00711 2.11139 R5 2.71885 -0.00818 0.00000 -0.01408 -0.01388 2.70498 R6 2.06910 0.00370 0.00000 0.00428 0.00440 2.07350 R7 4.20860 0.00367 0.00000 -0.01340 -0.01359 4.19500 R8 4.09383 0.01967 0.00000 0.10247 0.10231 4.19614 R9 4.27403 0.02515 0.00000 0.13916 0.13918 4.41321 R10 2.83080 0.00051 0.00000 0.00041 0.00088 2.83169 R11 2.71436 -0.01387 0.00000 -0.02055 -0.02052 2.69383 R12 2.07690 0.00461 0.00000 0.00594 0.00601 2.08291 R13 4.11068 0.00769 0.00000 0.00435 0.00443 4.11511 R14 4.02221 0.01875 0.00000 0.10023 0.10018 4.12239 R15 4.70832 0.01479 0.00000 0.08320 0.08380 4.79212 R16 2.09823 0.00581 0.00000 0.00843 0.00843 2.10666 R17 2.11479 0.00592 0.00000 0.00823 0.00844 2.12324 R18 4.67034 0.00317 0.00000 0.00529 0.00534 4.67568 R19 4.43911 -0.00075 0.00000 -0.01239 -0.01271 4.42640 R20 3.86071 0.00544 0.00000 0.02732 0.02756 3.88826 R21 2.06105 0.00274 0.00000 0.00440 0.00440 2.06545 R22 2.63402 0.00566 0.00000 0.00380 0.00407 2.63809 R23 2.06282 0.00300 0.00000 0.00389 0.00389 2.06672 R24 4.26968 0.01285 0.00000 0.06684 0.06654 4.33622 R25 3.94460 0.01265 0.00000 0.07231 0.07258 4.01718 R26 4.11759 0.01561 0.00000 0.07925 0.07922 4.19681 R27 2.05775 0.00344 0.00000 0.00264 0.00264 2.06039 R28 2.63564 0.00714 0.00000 0.00860 0.00887 2.64451 R29 2.85313 -0.00734 0.00000 -0.01443 -0.01425 2.83888 R30 2.06148 0.00397 0.00000 0.00403 0.00403 2.06551 R31 2.84379 -0.00400 0.00000 -0.00747 -0.00763 2.83616 R32 2.32558 -0.00113 0.00000 -0.00524 -0.00578 2.31980 R33 2.67688 -0.00475 0.00000 -0.00532 -0.00567 2.67120 R34 2.32174 -0.00212 0.00000 -0.00368 -0.00434 2.31740 R35 2.69274 -0.00091 0.00000 -0.00360 -0.00396 2.68877 A1 1.96814 -0.00043 0.00000 -0.00363 -0.00381 1.96434 A2 1.81054 0.00061 0.00000 0.00304 0.00301 1.81354 A3 1.97265 -0.00079 0.00000 0.00092 0.00115 1.97380 A4 1.89686 -0.00081 0.00000 -0.00207 -0.00196 1.89491 A5 1.89811 0.00154 0.00000 0.00741 0.00729 1.90540 A6 1.91450 -0.00021 0.00000 -0.00643 -0.00643 1.90807 A7 1.85674 0.00291 0.00000 0.01970 0.01938 1.87611 A8 1.94875 0.00285 0.00000 0.01663 0.01548 1.96424 A9 2.09180 -0.00090 0.00000 -0.01382 -0.01440 2.07740 A10 1.61392 -0.00042 0.00000 -0.01374 -0.01389 1.60003 A11 1.57470 -0.00170 0.00000 -0.01870 -0.01876 1.55594 A12 2.09747 0.00446 0.00000 0.01742 0.01698 2.11445 A13 1.48547 0.00145 0.00000 0.00932 0.00970 1.49516 A14 2.13530 -0.00238 0.00000 0.00104 0.00098 2.13629 A15 2.64985 -0.00501 0.00000 -0.01432 -0.01404 2.63581 A16 1.94912 -0.01008 0.00000 -0.04703 -0.04710 1.90203 A17 1.75391 -0.00803 0.00000 -0.04540 -0.04517 1.70873 A18 1.16574 -0.00663 0.00000 -0.02411 -0.02417 1.14157 A19 2.02410 0.00256 0.00000 0.01415 0.01335 2.03745 A20 2.01846 0.00003 0.00000 0.00031 -0.00075 2.01771 A21 2.16379 -0.00903 0.00000 -0.04733 -0.04741 2.11638 A22 1.64971 -0.00500 0.00000 -0.03304 -0.03282 1.61689 A23 1.63759 -0.00523 0.00000 -0.02905 -0.02917 1.60842 A24 1.97645 0.00451 0.00000 0.02640 0.02651 2.00296 A25 1.57800 0.00127 0.00000 0.00096 0.00117 1.57917 A26 2.28559 -0.00200 0.00000 -0.01009 -0.01010 2.27549 A27 2.59441 0.00028 0.00000 0.00122 0.00047 2.59489 A28 1.63448 -0.00018 0.00000 0.00024 0.00008 1.63455 A29 1.10562 -0.00304 0.00000 -0.01193 -0.01231 1.09330 A30 1.88008 0.00279 0.00000 0.01190 0.01216 1.89224 A31 1.92315 0.00109 0.00000 0.00521 0.00510 1.92825 A32 1.91572 -0.00240 0.00000 -0.01247 -0.01279 1.90293 A33 1.93783 -0.00383 0.00000 -0.01907 -0.01905 1.91878 A34 1.92624 0.00272 0.00000 0.02021 0.02017 1.94641 A35 1.88112 -0.00039 0.00000 -0.00583 -0.00565 1.87546 A36 1.59612 0.00439 0.00000 0.02879 0.02883 1.62495 A37 1.66728 0.00138 0.00000 0.00946 0.00943 1.67671 A38 1.97407 0.00138 0.00000 0.01603 0.01594 1.99001 A39 2.14107 -0.00228 0.00000 -0.00589 -0.00597 2.13510 A40 1.99381 0.00337 0.00000 0.01145 0.01153 2.00534 A41 2.14789 -0.00114 0.00000 -0.00591 -0.00599 2.14190 A42 2.03094 -0.00123 0.00000 -0.00145 -0.00158 2.02936 A43 2.11438 -0.00019 0.00000 0.00085 0.00083 2.11521 A44 2.13518 0.00122 0.00000 -0.00075 -0.00077 2.13442 A45 1.99548 -0.00480 0.00000 -0.03408 -0.03467 1.96081 A46 2.04507 -0.00528 0.00000 -0.01773 -0.01798 2.02709 A47 2.15239 0.00683 0.00000 0.02691 0.02577 2.17816 A48 1.99455 -0.00014 0.00000 0.00171 0.00246 1.99701 A49 1.84614 -0.00285 0.00000 -0.00385 -0.00363 1.84251 A50 1.66381 0.00303 0.00000 0.01915 0.01935 1.68316 A51 2.34391 -0.00723 0.00000 -0.04576 -0.04687 2.29704 A52 2.24335 0.00206 0.00000 0.01047 0.00921 2.25256 A53 1.87647 0.00174 0.00000 0.00406 0.00356 1.88003 A54 1.81788 -0.00087 0.00000 0.00475 0.00651 1.82438 A55 2.16013 -0.00367 0.00000 -0.01103 -0.01097 2.14916 A56 2.24208 0.00030 0.00000 0.00289 0.00310 2.24518 A57 1.92949 0.00178 0.00000 0.00310 0.00283 1.93233 A58 2.11111 -0.00216 0.00000 -0.00662 -0.00677 2.10435 A59 1.00209 0.00044 0.00000 0.00033 0.00015 1.00224 A60 1.78854 0.00283 0.00000 0.02227 0.02225 1.81079 A61 1.21446 -0.00006 0.00000 -0.00390 -0.00410 1.21036 A62 2.09406 -0.00337 0.00000 -0.03165 -0.03184 2.06221 A63 1.47238 -0.00249 0.00000 -0.00532 -0.00532 1.46707 A64 1.40451 0.00013 0.00000 -0.01700 -0.01695 1.38756 A65 2.20347 0.00232 0.00000 0.01357 0.01361 2.21707 A66 2.24312 0.00600 0.00000 0.01697 0.01690 2.26002 A67 1.90936 -0.00365 0.00000 -0.00502 -0.00474 1.90461 A68 2.12573 -0.00247 0.00000 -0.01333 -0.01368 2.11205 A69 0.97163 -0.00330 0.00000 -0.01613 -0.01619 0.95544 A70 1.11175 -0.00242 0.00000 -0.00881 -0.00923 1.10253 A71 1.63192 0.00097 0.00000 -0.00423 -0.00451 1.62741 A72 1.66296 -0.00347 0.00000 -0.02487 -0.02509 1.63787 A73 1.80080 0.00007 0.00000 -0.01012 -0.01008 1.79073 A74 1.83720 0.00329 0.00000 0.00604 0.00613 1.84333 D1 -1.12336 0.00584 0.00000 0.02565 0.02584 -1.09753 D2 2.84065 -0.00463 0.00000 -0.02625 -0.02676 2.81389 D3 0.51378 0.00900 0.00000 0.04395 0.04387 0.55765 D4 1.05497 0.00387 0.00000 0.02650 0.02635 1.08132 D5 1.61544 0.00029 0.00000 0.00726 0.00751 1.62295 D6 0.92565 0.00502 0.00000 0.02322 0.02343 0.94908 D7 -1.39352 -0.00544 0.00000 -0.02868 -0.02916 -1.42269 D8 2.56279 0.00819 0.00000 0.04151 0.04146 2.60426 D9 3.10398 0.00306 0.00000 0.02407 0.02394 3.12792 D10 -2.61873 -0.00053 0.00000 0.00483 0.00511 -2.61363 D11 2.99802 0.00474 0.00000 0.01785 0.01815 3.01617 D12 0.67884 -0.00573 0.00000 -0.03405 -0.03444 0.64441 D13 -1.64802 0.00791 0.00000 0.03615 0.03619 -1.61183 D14 -1.10683 0.00277 0.00000 0.01870 0.01867 -1.08817 D15 -0.54636 -0.00081 0.00000 -0.00054 -0.00017 -0.54653 D16 0.35278 0.00081 0.00000 0.00323 0.00305 0.35583 D17 2.46911 -0.00148 0.00000 -0.00953 -0.00959 2.45953 D18 -1.74510 -0.00277 0.00000 -0.02116 -0.02124 -1.76634 D19 -1.64458 0.00081 0.00000 0.00283 0.00271 -1.64187 D20 0.47176 -0.00148 0.00000 -0.00993 -0.00993 0.46183 D21 2.54073 -0.00277 0.00000 -0.02157 -0.02158 2.51914 D22 2.55518 0.00065 0.00000 0.00748 0.00738 2.56256 D23 -1.61167 -0.00165 0.00000 -0.00528 -0.00526 -1.61693 D24 0.45730 -0.00293 0.00000 -0.01692 -0.01692 0.44039 D25 0.49569 0.00360 0.00000 0.01790 0.01779 0.51349 D26 -1.70410 0.00355 0.00000 0.01626 0.01628 -1.68782 D27 2.50671 0.00375 0.00000 0.01812 0.01810 2.52480 D28 -2.26933 -0.00537 0.00000 -0.03236 -0.03257 -2.30190 D29 0.90244 -0.00373 0.00000 -0.01922 -0.01941 0.88303 D30 -0.03503 0.00519 0.00000 0.02478 0.02496 -0.01007 D31 3.13675 0.00683 0.00000 0.03793 0.03811 -3.10833 D32 1.92458 -0.00505 0.00000 -0.02199 -0.02195 1.90263 D33 -1.18683 -0.00341 0.00000 -0.00884 -0.00880 -1.19563 D34 2.20135 -0.00586 0.00000 -0.02968 -0.02943 2.17193 D35 -0.91006 -0.00422 0.00000 -0.01653 -0.01627 -0.92633 D36 1.85169 0.00010 0.00000 -0.00779 -0.00799 1.84370 D37 -1.25972 0.00173 0.00000 0.00536 0.00516 -1.25456 D38 2.80199 -0.00170 0.00000 0.00536 0.00499 2.80697 D39 -0.76747 -0.00712 0.00000 -0.04303 -0.04249 -0.80996 D40 -1.62941 0.00243 0.00000 0.03240 0.03153 -1.59788 D41 1.08431 -0.00300 0.00000 -0.01599 -0.01594 1.06836 D42 0.47527 0.00649 0.00000 0.04874 0.04743 0.52270 D43 -3.09419 0.00107 0.00000 0.00035 -0.00005 -3.09424 D44 1.47476 0.00461 0.00000 0.03829 0.03757 1.51232 D45 -2.09470 -0.00082 0.00000 -0.01010 -0.00991 -2.10461 D46 -0.57597 -0.00256 0.00000 -0.02256 -0.02226 -0.59823 D47 1.36469 0.00000 0.00000 -0.00781 -0.00803 1.35666 D48 -2.54050 -0.00440 0.00000 -0.03099 -0.03054 -2.57104 D49 0.26396 0.00161 0.00000 0.00370 0.00361 0.26757 D50 2.48410 -0.00209 0.00000 -0.01031 -0.01011 2.47399 D51 2.40507 0.00326 0.00000 0.00420 0.00429 2.40936 D52 0.61279 -0.00438 0.00000 -0.02744 -0.02762 0.58517 D53 -1.49436 -0.00520 0.00000 -0.02997 -0.03005 -1.52440 D54 2.70402 -0.00401 0.00000 -0.02357 -0.02361 2.68041 D55 2.98860 0.00610 0.00000 0.03309 0.03297 3.02156 D56 0.88145 0.00529 0.00000 0.03056 0.03054 0.91199 D57 -1.20336 0.00647 0.00000 0.03696 0.03698 -1.16638 D58 -1.30274 -0.00162 0.00000 -0.00546 -0.00521 -1.30795 D59 2.87330 -0.00243 0.00000 -0.00799 -0.00764 2.86566 D60 0.78849 -0.00125 0.00000 -0.00159 -0.00120 0.78729 D61 -1.83668 0.00073 0.00000 0.00420 0.00396 -1.83273 D62 2.33936 -0.00008 0.00000 0.00167 0.00153 2.34089 D63 0.25454 0.00111 0.00000 0.00806 0.00797 0.26252 D64 -2.35332 0.00324 0.00000 0.01622 0.01573 -2.33758 D65 1.82272 0.00242 0.00000 0.01369 0.01331 1.83603 D66 -0.26209 0.00361 0.00000 0.02009 0.01975 -0.24234 D67 -0.88553 0.00649 0.00000 0.03317 0.03330 -0.85223 D68 2.33290 0.00930 0.00000 0.05240 0.05260 2.38550 D69 3.00381 -0.00184 0.00000 -0.01484 -0.01512 2.98869 D70 -0.06094 0.00097 0.00000 0.00440 0.00418 -0.05677 D71 1.36060 -0.00236 0.00000 -0.01652 -0.01680 1.34380 D72 -1.70416 0.00045 0.00000 0.00271 0.00250 -1.70166 D73 1.25440 -0.00107 0.00000 -0.01688 -0.01674 1.23766 D74 -1.81036 0.00174 0.00000 0.00235 0.00256 -1.80780 D75 1.91466 -0.00907 0.00000 -0.05574 -0.05577 1.85889 D76 -1.15009 -0.00626 0.00000 -0.03650 -0.03647 -1.18657 D77 0.97714 0.00013 0.00000 -0.00270 -0.00287 0.97427 D78 -2.42907 -0.00749 0.00000 -0.06181 -0.06091 -2.48998 D79 -1.15576 -0.00025 0.00000 -0.00110 -0.00103 -1.15679 D80 1.72122 -0.00788 0.00000 -0.06021 -0.05907 1.66215 D81 -3.13359 -0.00487 0.00000 -0.02765 -0.02770 3.12190 D82 -0.25661 -0.01249 0.00000 -0.08676 -0.08574 -0.34235 D83 2.29713 -0.00340 0.00000 -0.02021 -0.01982 2.27731 D84 -1.10908 -0.01102 0.00000 -0.07932 -0.07786 -1.18694 D85 -0.13387 -0.00080 0.00000 -0.00403 -0.00399 -0.13786 D86 0.58256 -0.00013 0.00000 -0.00852 -0.00843 0.57413 D87 -2.41267 0.00293 0.00000 0.02227 0.02193 -2.39074 D88 -1.69624 0.00360 0.00000 0.01778 0.01749 -1.67875 D89 1.83904 0.00135 0.00000 0.00467 0.00465 1.84369 D90 1.24843 0.00149 0.00000 0.00638 0.00649 1.25492 D91 -0.23054 -0.00226 0.00000 -0.01461 -0.01470 -0.24524 D92 -0.82116 -0.00212 0.00000 -0.01289 -0.01285 -0.83401 D93 -2.34938 0.00105 0.00000 0.00026 0.00018 -2.34920 D94 -2.94000 0.00119 0.00000 0.00198 0.00203 -2.93797 D95 -0.36709 -0.00057 0.00000 -0.00239 -0.00227 -0.36936 D96 -0.92213 0.00086 0.00000 0.01198 0.01191 -0.91022 D97 0.72134 -0.00354 0.00000 -0.01392 -0.01418 0.70716 D98 0.17990 0.00070 0.00000 0.00541 0.00526 0.18517 D99 0.69210 0.00011 0.00000 -0.00184 -0.00175 0.69034 D100 -0.44676 -0.00230 0.00000 0.00266 0.00259 -0.44417 D101 1.85227 0.00200 0.00000 0.00755 0.00786 1.86013 D102 -0.64926 -0.00281 0.00000 -0.01160 -0.01195 -0.66121 D103 0.04241 0.00041 0.00000 0.00126 0.00131 0.04372 D104 3.10617 -0.00251 0.00000 -0.01815 -0.01815 3.08802 D105 -3.06887 0.00207 0.00000 0.01447 0.01452 -3.05435 D106 -0.00511 -0.00084 0.00000 -0.00494 -0.00494 -0.01004 D107 -2.65079 0.00260 0.00000 0.00433 0.00420 -2.64658 D108 0.05738 -0.00092 0.00000 0.00354 0.00346 0.06083 D109 -2.84256 0.00816 0.00000 0.07036 0.07209 -2.77047 D110 1.25211 0.00550 0.00000 0.04794 0.04820 1.30031 D111 2.72944 -0.01034 0.00000 -0.06709 -0.06857 2.66087 D112 -0.17050 -0.00126 0.00000 -0.00026 0.00006 -0.17043 D113 -2.35901 -0.00392 0.00000 -0.02269 -0.02383 -2.38284 D114 -1.21161 -0.00690 0.00000 -0.04118 -0.04147 -1.25307 D115 2.17164 0.00218 0.00000 0.02565 0.02717 2.19880 D116 -0.01688 -0.00048 0.00000 0.00322 0.00328 -0.01360 D117 -0.86944 0.00535 0.00000 0.02312 0.02257 -0.84687 D118 2.30626 0.00802 0.00000 0.04474 0.04451 2.35076 D119 2.98929 -0.00154 0.00000 -0.01361 -0.01389 2.97540 D120 -0.11820 0.00113 0.00000 0.00801 0.00805 -0.11015 D121 -0.99848 -0.00131 0.00000 -0.02403 -0.02414 -1.02262 D122 -2.03968 -0.00313 0.00000 -0.02288 -0.02318 -2.06286 D123 -2.88894 0.00079 0.00000 0.00200 0.00250 -2.88644 D124 0.14562 -0.00079 0.00000 -0.01401 -0.01405 0.13157 D125 2.86081 -0.00459 0.00000 -0.04417 -0.04394 2.81687 D126 1.81961 -0.00641 0.00000 -0.04302 -0.04299 1.77662 D127 0.97035 -0.00249 0.00000 -0.01814 -0.01730 0.95305 D128 -2.27827 -0.00407 0.00000 -0.03415 -0.03386 -2.31213 D129 -1.86229 0.00508 0.00000 0.04234 0.04272 -1.81958 D130 -0.74727 0.00264 0.00000 0.03261 0.03253 -0.71474 D131 1.24206 0.00224 0.00000 0.01892 0.01908 1.26114 D132 2.35709 -0.00020 0.00000 0.00920 0.00889 2.36597 D133 0.28843 0.00167 0.00000 0.01015 0.00985 0.29828 D134 -1.22077 0.00305 0.00000 0.02620 0.02604 -1.19473 D135 1.71411 -0.00227 0.00000 -0.03137 -0.03166 1.68246 D136 0.20492 -0.00089 0.00000 -0.01531 -0.01546 0.18945 D137 -1.39634 0.00013 0.00000 -0.01182 -0.01196 -1.40830 D138 -2.90554 0.00150 0.00000 0.00423 0.00423 -2.90131 D139 1.08246 -0.00039 0.00000 -0.00345 -0.00359 1.07887 D140 1.39831 -0.00043 0.00000 -0.00238 -0.00229 1.39602 D141 -0.21308 0.00124 0.00000 0.01825 0.01827 -0.19481 D142 2.83003 0.00041 0.00000 0.00568 0.00553 2.83556 Item Value Threshold Converged? Maximum Force 0.025151 0.000450 NO RMS Force 0.004983 0.000300 NO Maximum Displacement 0.099943 0.001800 NO RMS Displacement 0.017721 0.001200 NO Predicted change in Energy=-2.950224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.131176 -0.336935 -0.377616 2 6 0 -1.647040 -0.678353 -0.331735 3 6 0 -2.137454 1.904600 -0.412427 4 6 0 -3.398155 1.144111 -0.133713 5 1 0 -3.432223 -0.585455 -1.427168 6 1 0 -3.742297 -0.942230 0.335479 7 1 0 -4.216161 1.507595 -0.798178 8 1 0 -3.738432 1.285077 0.927772 9 6 0 -1.008566 0.033852 -1.396655 10 1 0 -0.314094 -0.448962 -2.088916 11 6 0 -1.298762 1.398408 -1.448022 12 1 0 -0.838499 2.066439 -2.181494 13 1 0 -2.228132 3.002804 -0.387189 14 1 0 -1.466407 -1.749503 -0.176911 15 6 0 -0.316404 0.480278 1.015461 16 1 0 0.618909 -0.040399 1.222510 17 6 0 -0.465801 1.871308 0.982744 18 1 0 0.241237 2.647333 1.287014 19 6 0 -1.497726 -0.034034 1.787979 20 6 0 -1.734147 2.211678 1.709337 21 8 0 -1.871366 -1.194111 1.934898 22 8 0 -2.370589 3.259874 1.718197 23 8 0 -2.248511 1.036535 2.324912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523591 0.000000 3 C 2.452177 2.630335 0.000000 4 C 1.524553 2.535151 1.498464 0.000000 5 H 1.119799 2.096540 2.984376 2.159996 0.000000 6 H 1.117298 2.214702 3.352510 2.165962 1.824927 7 H 2.180907 3.405337 2.151149 1.114795 2.321862 8 H 2.168806 3.132943 2.177859 1.123569 3.022977 9 C 2.383568 1.431412 2.396412 2.921958 2.501716 10 H 3.298037 2.217442 3.416798 3.983985 3.190497 11 C 2.741335 2.383344 1.425514 2.489885 2.913383 12 H 3.779756 3.407233 2.200699 3.405282 3.785361 13 H 3.459687 3.727152 1.102230 2.210869 3.925174 14 H 2.192507 1.097251 3.722666 3.479442 2.604339 15 C 3.245218 2.219900 2.717311 3.355364 4.100067 16 H 4.087967 2.820849 3.748810 4.402183 4.871299 17 C 3.719024 3.102250 2.177621 3.220868 4.543459 18 H 4.801043 4.152846 3.016276 4.186086 5.595713 19 C 2.729415 2.220502 3.001556 2.948314 3.792560 20 C 3.578057 3.539187 2.181476 2.702861 4.532668 21 O 2.769403 2.335370 3.896504 3.475272 3.756358 22 O 4.231779 4.498375 2.535878 2.993646 5.080053 23 O 3.157400 3.218755 2.873829 2.716264 4.255600 6 7 8 9 10 6 H 0.000000 7 H 2.740687 0.000000 8 H 2.304717 1.804616 0.000000 9 C 3.380283 3.580329 3.797459 0.000000 10 H 4.227716 4.551949 4.881945 1.092989 0.000000 11 C 3.824960 2.990891 3.407231 1.396018 2.189313 12 H 4.880501 3.692489 4.322924 2.185476 2.571151 13 H 4.286984 2.521273 2.638316 3.364675 4.298151 14 H 2.468585 4.307645 3.948557 2.208563 2.583601 15 C 3.771293 4.421852 3.516485 2.548861 3.240471 16 H 4.540952 5.464189 4.564009 3.084513 3.464529 17 C 4.366964 4.167633 3.325177 3.054895 3.852501 18 H 5.446000 5.051279 4.221677 3.948971 4.614362 19 C 2.823592 4.056441 2.738754 3.222698 4.074735 20 C 3.983377 3.597744 2.342348 3.862200 4.849978 21 O 2.474261 4.501886 3.262915 3.653980 4.378518 22 O 4.631540 3.578933 2.528950 4.686644 5.699013 23 O 3.178797 3.721187 2.057581 4.048815 5.042871 11 12 13 14 15 11 C 0.000000 12 H 1.093660 0.000000 13 H 2.136161 2.455075 0.000000 14 H 3.398995 4.355920 4.817558 0.000000 15 C 2.806553 3.606801 3.461975 2.777802 0.000000 16 H 3.588784 4.260288 4.467422 3.037756 1.090314 17 C 2.612677 3.192081 2.502560 3.931449 1.399413 18 H 3.378140 3.678833 3.004513 4.938754 2.254070 19 C 3.544457 4.539084 3.806209 2.608564 1.502273 20 C 3.289359 3.995228 2.294629 4.395518 2.342906 21 O 4.300369 5.351887 4.809726 2.220854 2.463098 22 O 3.826070 4.356510 2.125801 5.431651 3.526991 23 O 3.907430 4.832860 3.349943 3.825287 2.399401 16 17 18 19 20 16 H 0.000000 17 C 2.211042 0.000000 18 H 2.714903 1.093022 0.000000 19 C 2.190877 2.311624 3.234917 0.000000 20 C 3.293285 1.500830 2.066469 2.259492 0.000000 21 O 2.835493 3.504142 4.431652 1.227587 3.416008 22 O 4.480469 2.469255 2.717123 3.408311 1.226316 23 O 3.255331 2.382503 3.141775 1.413540 1.422837 21 22 23 21 O 0.000000 22 O 4.487111 0.000000 23 O 2.295677 2.307865 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477171 0.018042 -1.351743 2 6 0 -1.735167 0.360984 0.110159 3 6 0 0.142200 -1.448190 -0.237754 4 6 0 -0.207029 -0.802891 -1.544284 5 1 0 -2.356531 -0.612735 -1.639486 6 1 0 -1.435906 0.918217 -2.012302 7 1 0 -0.361888 -1.583846 -2.324602 8 1 0 0.615457 -0.126604 -1.902839 9 6 0 -1.932845 -0.870464 0.812584 10 1 0 -2.770878 -1.025017 1.497010 11 6 0 -0.946155 -1.834433 0.597943 12 1 0 -0.950866 -2.799839 1.111812 13 1 0 0.977448 -2.166704 -0.269541 14 1 0 -2.432034 1.200199 0.228708 15 6 0 -0.004581 0.662400 1.467427 16 1 0 -0.275144 1.214638 2.367768 17 6 0 1.010943 -0.297663 1.394301 18 1 0 1.774526 -0.550329 2.134434 19 6 0 0.157450 1.514881 0.241114 20 6 0 1.779559 -0.053997 0.128463 21 8 0 -0.597758 2.377204 -0.198237 22 8 0 2.579527 -0.781186 -0.450413 23 8 0 1.329806 1.158983 -0.463878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306254 1.0375920 0.8472989 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 484.7165477333 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) = 0.825792442493E-01 A.U. after 17 cycles Convg = 0.4690D-08 -V/T = 1.0017 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=2.62D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.57D-02 Max=7.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.32D-02 Max=1.62D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-03 Max=4.20D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.52D-04 Max=1.19D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-04 Max=2.69D-03 LinEq1: Iter= 6 NonCon= 72 RMS=4.87D-05 Max=6.31D-04 LinEq1: Iter= 7 NonCon= 72 RMS=8.76D-06 Max=1.11D-04 LinEq1: Iter= 8 NonCon= 67 RMS=1.64D-06 Max=2.01D-05 LinEq1: Iter= 9 NonCon= 33 RMS=3.37D-07 Max=2.95D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.39D-08 Max=3.17D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.64D-09 Max=4.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002613192 0.004268986 0.015943358 2 6 -0.006627644 0.005645784 -0.095746220 3 6 -0.000630851 0.018744615 -0.089475092 4 6 0.018621536 -0.013222331 0.011440824 5 1 -0.005168417 -0.004161362 -0.001588648 6 1 0.002899805 -0.002977723 0.001128478 7 1 -0.000106302 0.003368884 -0.003780436 8 1 -0.008586012 0.002484513 -0.003965648 9 6 -0.003372850 0.001476161 0.010727049 10 1 0.006034698 0.000555532 0.003083888 11 6 -0.009563121 -0.008602594 0.008420387 12 1 0.004284488 0.001829904 0.001742602 13 1 -0.003301271 0.006470084 -0.004551937 14 1 0.010400295 -0.000368438 0.007600305 15 6 -0.011571290 -0.005892270 0.040339146 16 1 0.003321462 -0.005606517 -0.019114893 17 6 -0.021715110 -0.002927542 0.035959201 18 1 0.014131928 0.002805472 -0.032032738 19 6 0.007790543 -0.002774085 0.022226213 20 6 0.005970346 -0.002092307 0.023043787 21 8 -0.008459855 0.003013320 0.040354048 22 8 -0.004033861 -0.002250191 0.030170213 23 8 0.007068289 0.000212105 -0.001923888 ------------------------------------------------------------------- Cartesian Forces: Max 0.095746220 RMS 0.020299454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021376282 RMS 0.004111327 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07517 0.00190 0.00308 0.00485 0.00795 Eigenvalues --- 0.00846 0.01063 0.01098 0.01190 0.01210 Eigenvalues --- 0.01480 0.01559 0.01825 0.01894 0.02062 Eigenvalues --- 0.02168 0.02216 0.02314 0.02621 0.02714 Eigenvalues --- 0.02795 0.02917 0.03024 0.03118 0.03405 Eigenvalues --- 0.03522 0.03817 0.03989 0.04285 0.04352 Eigenvalues --- 0.05351 0.05531 0.06187 0.07248 0.08040 Eigenvalues --- 0.10224 0.10452 0.10758 0.11585 0.13254 Eigenvalues --- 0.16318 0.21180 0.23105 0.24704 0.26317 Eigenvalues --- 0.26691 0.28009 0.28706 0.30876 0.31862 Eigenvalues --- 0.32634 0.34547 0.35792 0.35988 0.36568 Eigenvalues --- 0.36997 0.37882 0.43147 0.43674 0.51782 Eigenvalues --- 0.64082 0.78443 0.81177 Eigenvectors required to have negative eigenvalues: R7 R13 R5 D110 R11 1 -0.50692 -0.46308 0.15036 0.14496 0.14228 R28 D135 D129 A64 R22 1 0.13210 -0.13208 0.13008 -0.12861 -0.12224 RFO step: Lambda0=2.391420577D-04 Lambda=-5.31363552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.01818937 RMS(Int)= 0.00070529 Iteration 2 RMS(Cart)= 0.00045187 RMS(Int)= 0.00043920 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00043920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87917 -0.00336 0.00000 -0.01195 -0.01218 2.86699 R2 2.88099 -0.00155 0.00000 -0.00205 -0.00215 2.87884 R3 2.11611 0.00380 0.00000 0.00595 0.00595 2.12206 R4 2.11139 0.00329 0.00000 0.00385 0.00405 2.11544 R5 2.70498 -0.00523 0.00000 -0.01358 -0.01345 2.69152 R6 2.07350 0.00218 0.00000 0.00254 0.00265 2.07615 R7 4.19500 0.00263 0.00000 -0.00800 -0.00825 4.18675 R8 4.19614 0.01637 0.00000 0.10068 0.10048 4.29662 R9 4.41321 0.02138 0.00000 0.13837 0.13835 4.55156 R10 2.83169 0.00044 0.00000 -0.00042 0.00001 2.83169 R11 2.69383 -0.00824 0.00000 -0.01587 -0.01578 2.67805 R12 2.08291 0.00270 0.00000 0.00319 0.00326 2.08617 R13 4.11511 0.00563 0.00000 0.00749 0.00753 4.12264 R14 4.12239 0.01552 0.00000 0.09824 0.09822 4.22061 R15 4.79212 0.01304 0.00000 0.08743 0.08799 4.88011 R16 2.10666 0.00343 0.00000 0.00598 0.00598 2.11264 R17 2.12324 0.00345 0.00000 0.00457 0.00478 2.12802 R18 4.67568 0.00198 0.00000 0.00175 0.00183 4.67751 R19 4.42640 -0.00096 0.00000 -0.01344 -0.01373 4.41267 R20 3.88826 0.00464 0.00000 0.03071 0.03097 3.91923 R21 2.06545 0.00164 0.00000 0.00314 0.00314 2.06859 R22 2.63809 0.00332 0.00000 0.00350 0.00375 2.64184 R23 2.06672 0.00175 0.00000 0.00275 0.00275 2.06946 R24 4.33622 0.01040 0.00000 0.06564 0.06543 4.40165 R25 4.01718 0.01095 0.00000 0.07715 0.07745 4.09463 R26 4.19681 0.01276 0.00000 0.08012 0.08014 4.27694 R27 2.06039 0.00190 0.00000 0.00108 0.00108 2.06148 R28 2.64451 0.00375 0.00000 0.00348 0.00377 2.64828 R29 2.83888 -0.00430 0.00000 -0.01001 -0.00988 2.82901 R30 2.06551 0.00222 0.00000 0.00175 0.00175 2.06726 R31 2.83616 -0.00233 0.00000 -0.00585 -0.00593 2.83022 R32 2.31980 -0.00014 0.00000 -0.00364 -0.00414 2.31566 R33 2.67120 -0.00272 0.00000 -0.00282 -0.00323 2.66797 R34 2.31740 -0.00071 0.00000 -0.00243 -0.00322 2.31418 R35 2.68877 -0.00059 0.00000 -0.00308 -0.00345 2.68533 A1 1.96434 -0.00049 0.00000 -0.00290 -0.00310 1.96124 A2 1.81354 0.00052 0.00000 0.00347 0.00344 1.81699 A3 1.97380 -0.00034 0.00000 0.00059 0.00082 1.97462 A4 1.89491 -0.00055 0.00000 -0.00163 -0.00151 1.89340 A5 1.90540 0.00127 0.00000 0.00687 0.00676 1.91216 A6 1.90807 -0.00051 0.00000 -0.00711 -0.00711 1.90096 A7 1.87611 0.00272 0.00000 0.02095 0.02061 1.89673 A8 1.96424 0.00217 0.00000 0.01591 0.01472 1.97895 A9 2.07740 -0.00154 0.00000 -0.01700 -0.01750 2.05990 A10 1.60003 -0.00110 0.00000 -0.01530 -0.01541 1.58462 A11 1.55594 -0.00208 0.00000 -0.01976 -0.01979 1.53615 A12 2.11445 0.00319 0.00000 0.01468 0.01416 2.12861 A13 1.49516 0.00108 0.00000 0.00716 0.00752 1.50268 A14 2.13629 -0.00154 0.00000 -0.00060 -0.00063 2.13566 A15 2.63581 -0.00352 0.00000 -0.01491 -0.01464 2.62117 A16 1.90203 -0.00792 0.00000 -0.04525 -0.04528 1.85674 A17 1.70873 -0.00664 0.00000 -0.04357 -0.04339 1.66534 A18 1.14157 -0.00469 0.00000 -0.02237 -0.02243 1.11914 A19 2.03745 0.00201 0.00000 0.01254 0.01157 2.04902 A20 2.01771 -0.00020 0.00000 0.00040 -0.00061 2.01710 A21 2.11638 -0.00736 0.00000 -0.04534 -0.04540 2.07099 A22 1.61689 -0.00433 0.00000 -0.03084 -0.03067 1.58622 A23 1.60842 -0.00434 0.00000 -0.02628 -0.02644 1.58198 A24 2.00296 0.00391 0.00000 0.02590 0.02609 2.02905 A25 1.57917 0.00044 0.00000 -0.00281 -0.00264 1.57652 A26 2.27549 -0.00199 0.00000 -0.01404 -0.01403 2.26146 A27 2.59489 -0.00025 0.00000 -0.00430 -0.00504 2.58984 A28 1.63455 -0.00020 0.00000 -0.00079 -0.00089 1.63366 A29 1.09330 -0.00229 0.00000 -0.01310 -0.01341 1.07989 A30 1.89224 0.00224 0.00000 0.01226 0.01257 1.90481 A31 1.92825 0.00075 0.00000 0.00339 0.00329 1.93154 A32 1.90293 -0.00198 0.00000 -0.01139 -0.01173 1.89120 A33 1.91878 -0.00304 0.00000 -0.01656 -0.01655 1.90223 A34 1.94641 0.00247 0.00000 0.01762 0.01755 1.96396 A35 1.87546 -0.00045 0.00000 -0.00543 -0.00526 1.87020 A36 1.62495 0.00408 0.00000 0.03069 0.03075 1.65570 A37 1.67671 0.00133 0.00000 0.01151 0.01153 1.68824 A38 1.99001 0.00167 0.00000 0.01747 0.01739 2.00740 A39 2.13510 -0.00150 0.00000 -0.00404 -0.00410 2.13100 A40 2.00534 0.00251 0.00000 0.00981 0.00983 2.01517 A41 2.14190 -0.00107 0.00000 -0.00634 -0.00640 2.13550 A42 2.02936 -0.00063 0.00000 0.00144 0.00140 2.03076 A43 2.11521 0.00001 0.00000 0.00045 0.00037 2.11558 A44 2.13442 0.00038 0.00000 -0.00364 -0.00370 2.13072 A45 1.96081 -0.00472 0.00000 -0.03870 -0.03940 1.92141 A46 2.02709 -0.00374 0.00000 -0.01626 -0.01650 2.01059 A47 2.17816 0.00484 0.00000 0.02322 0.02171 2.19988 A48 1.99701 0.00033 0.00000 0.00687 0.00760 2.00461 A49 1.84251 -0.00150 0.00000 -0.00032 -0.00010 1.84240 A50 1.68316 0.00270 0.00000 0.01941 0.01962 1.70278 A51 2.29704 -0.00663 0.00000 -0.05115 -0.05243 2.24460 A52 2.25256 0.00132 0.00000 0.00854 0.00680 2.25936 A53 1.88003 0.00106 0.00000 0.00195 0.00141 1.88144 A54 1.82438 0.00053 0.00000 0.01531 0.01731 1.84169 A55 2.14916 -0.00248 0.00000 -0.00875 -0.00871 2.14045 A56 2.24518 0.00063 0.00000 0.00611 0.00633 2.25150 A57 1.93233 0.00090 0.00000 -0.00011 -0.00032 1.93201 A58 2.10435 -0.00165 0.00000 -0.00691 -0.00709 2.09726 A59 1.00224 0.00009 0.00000 -0.00193 -0.00210 1.00014 A60 1.81079 0.00268 0.00000 0.02226 0.02225 1.83305 A61 1.21036 -0.00039 0.00000 -0.00584 -0.00606 1.20430 A62 2.06221 -0.00333 0.00000 -0.03160 -0.03182 2.03039 A63 1.46707 -0.00165 0.00000 -0.00240 -0.00238 1.46468 A64 1.38756 -0.00053 0.00000 -0.01705 -0.01701 1.37055 A65 2.21707 0.00192 0.00000 0.01344 0.01346 2.23053 A66 2.26002 0.00423 0.00000 0.01452 0.01458 2.27460 A67 1.90461 -0.00216 0.00000 -0.00291 -0.00259 1.90202 A68 2.11205 -0.00221 0.00000 -0.01276 -0.01323 2.09882 A69 0.95544 -0.00264 0.00000 -0.01599 -0.01607 0.93937 A70 1.10253 -0.00182 0.00000 -0.00856 -0.00902 1.09351 A71 1.62741 0.00016 0.00000 -0.00613 -0.00642 1.62099 A72 1.63787 -0.00343 0.00000 -0.02644 -0.02662 1.61125 A73 1.79073 -0.00050 0.00000 -0.01155 -0.01149 1.77924 A74 1.84333 0.00202 0.00000 0.00491 0.00498 1.84832 D1 -1.09753 0.00483 0.00000 0.02758 0.02779 -1.06974 D2 2.81389 -0.00405 0.00000 -0.02624 -0.02675 2.78714 D3 0.55765 0.00716 0.00000 0.04223 0.04206 0.59972 D4 1.08132 0.00342 0.00000 0.02608 0.02597 1.10728 D5 1.62295 0.00074 0.00000 0.00845 0.00869 1.63164 D6 0.94908 0.00425 0.00000 0.02627 0.02651 0.97559 D7 -1.42269 -0.00463 0.00000 -0.02755 -0.02803 -1.45072 D8 2.60426 0.00658 0.00000 0.04092 0.04079 2.64505 D9 3.12792 0.00284 0.00000 0.02478 0.02469 -3.13057 D10 -2.61363 0.00016 0.00000 0.00714 0.00741 -2.60621 D11 3.01617 0.00378 0.00000 0.02018 0.02051 3.03669 D12 0.64441 -0.00511 0.00000 -0.03364 -0.03403 0.61038 D13 -1.61183 0.00611 0.00000 0.03483 0.03479 -1.57704 D14 -1.08817 0.00237 0.00000 0.01868 0.01869 -1.06948 D15 -0.54653 -0.00031 0.00000 0.00105 0.00142 -0.54512 D16 0.35583 0.00052 0.00000 0.00174 0.00155 0.35737 D17 2.45953 -0.00136 0.00000 -0.00881 -0.00887 2.45066 D18 -1.76634 -0.00266 0.00000 -0.02033 -0.02040 -1.78674 D19 -1.64187 0.00049 0.00000 0.00012 -0.00001 -1.64188 D20 0.46183 -0.00138 0.00000 -0.01043 -0.01042 0.45141 D21 2.51914 -0.00269 0.00000 -0.02194 -0.02195 2.49719 D22 2.56256 0.00069 0.00000 0.00568 0.00556 2.56812 D23 -1.61693 -0.00118 0.00000 -0.00487 -0.00485 -1.62178 D24 0.44039 -0.00248 0.00000 -0.01638 -0.01638 0.42400 D25 0.51349 0.00289 0.00000 0.01727 0.01714 0.53063 D26 -1.68782 0.00279 0.00000 0.01528 0.01530 -1.67252 D27 2.52480 0.00300 0.00000 0.01739 0.01735 2.54216 D28 -2.30190 -0.00500 0.00000 -0.03675 -0.03695 -2.33885 D29 0.88303 -0.00341 0.00000 -0.02223 -0.02245 0.86058 D30 -0.01007 0.00426 0.00000 0.02384 0.02401 0.01394 D31 -3.10833 0.00585 0.00000 0.03836 0.03852 -3.06981 D32 1.90263 -0.00397 0.00000 -0.02300 -0.02296 1.87967 D33 -1.19563 -0.00238 0.00000 -0.00848 -0.00846 -1.20409 D34 2.17193 -0.00484 0.00000 -0.03220 -0.03197 2.13996 D35 -0.92633 -0.00325 0.00000 -0.01768 -0.01747 -0.94380 D36 1.84370 -0.00068 0.00000 -0.01239 -0.01256 1.83113 D37 -1.25456 0.00091 0.00000 0.00213 0.00194 -1.25262 D38 2.80697 -0.00067 0.00000 0.01085 0.01043 2.81741 D39 -0.80996 -0.00599 0.00000 -0.04150 -0.04089 -0.85085 D40 -1.59788 0.00291 0.00000 0.03725 0.03629 -1.56159 D41 1.06836 -0.00241 0.00000 -0.01510 -0.01503 1.05334 D42 0.52270 0.00573 0.00000 0.04993 0.04860 0.57130 D43 -3.09424 0.00041 0.00000 -0.00243 -0.00272 -3.09696 D44 1.51232 0.00440 0.00000 0.04173 0.04086 1.55319 D45 -2.10461 -0.00092 0.00000 -0.01062 -0.01046 -2.11507 D46 -0.59823 -0.00243 0.00000 -0.02181 -0.02154 -0.61977 D47 1.35666 -0.00032 0.00000 -0.00710 -0.00732 1.34934 D48 -2.57104 -0.00386 0.00000 -0.03149 -0.03110 -2.60214 D49 0.26757 0.00100 0.00000 0.00296 0.00287 0.27044 D50 2.47399 -0.00160 0.00000 -0.00951 -0.00930 2.46469 D51 2.40936 0.00186 0.00000 0.00144 0.00150 2.41086 D52 0.58517 -0.00424 0.00000 -0.03029 -0.03047 0.55470 D53 -1.52440 -0.00471 0.00000 -0.03205 -0.03217 -1.55657 D54 2.68041 -0.00373 0.00000 -0.02563 -0.02572 2.65469 D55 3.02156 0.00498 0.00000 0.03201 0.03194 3.05350 D56 0.91199 0.00451 0.00000 0.03025 0.03024 0.94224 D57 -1.16638 0.00549 0.00000 0.03666 0.03669 -1.12969 D58 -1.30795 -0.00107 0.00000 -0.00326 -0.00306 -1.31101 D59 2.86566 -0.00154 0.00000 -0.00502 -0.00476 2.86090 D60 0.78729 -0.00056 0.00000 0.00139 0.00169 0.78898 D61 -1.83273 0.00056 0.00000 0.00487 0.00468 -1.82804 D62 2.34089 0.00008 0.00000 0.00311 0.00299 2.34387 D63 0.26252 0.00107 0.00000 0.00953 0.00943 0.27194 D64 -2.33758 0.00232 0.00000 0.01610 0.01574 -2.32184 D65 1.83603 0.00185 0.00000 0.01434 0.01405 1.85008 D66 -0.24234 0.00283 0.00000 0.02075 0.02049 -0.22185 D67 -0.85223 0.00553 0.00000 0.03488 0.03503 -0.81720 D68 2.38550 0.00814 0.00000 0.05504 0.05523 2.44073 D69 2.98869 -0.00198 0.00000 -0.01679 -0.01714 2.97155 D70 -0.05677 0.00063 0.00000 0.00337 0.00305 -0.05371 D71 1.34380 -0.00213 0.00000 -0.01572 -0.01599 1.32781 D72 -1.70166 0.00048 0.00000 0.00444 0.00421 -1.69745 D73 1.23766 -0.00136 0.00000 -0.01636 -0.01625 1.22141 D74 -1.80780 0.00125 0.00000 0.00381 0.00394 -1.80386 D75 1.85889 -0.00791 0.00000 -0.05811 -0.05778 1.80111 D76 -1.18657 -0.00530 0.00000 -0.03795 -0.03758 -1.22415 D77 0.97427 -0.00017 0.00000 -0.00470 -0.00485 0.96942 D78 -2.48998 -0.00731 0.00000 -0.06974 -0.06859 -2.55857 D79 -1.15679 -0.00009 0.00000 -0.00043 -0.00035 -1.15714 D80 1.66215 -0.00723 0.00000 -0.06546 -0.06410 1.59805 D81 3.12190 -0.00404 0.00000 -0.02616 -0.02629 3.09561 D82 -0.34235 -0.01118 0.00000 -0.09120 -0.09003 -0.43238 D83 2.27731 -0.00269 0.00000 -0.01881 -0.01850 2.25881 D84 -1.18694 -0.00982 0.00000 -0.08384 -0.08224 -1.26918 D85 -0.13786 -0.00066 0.00000 -0.00485 -0.00481 -0.14266 D86 0.57413 -0.00059 0.00000 -0.00952 -0.00949 0.56464 D87 -2.39074 0.00270 0.00000 0.02167 0.02141 -2.36933 D88 -1.67875 0.00277 0.00000 0.01700 0.01673 -1.66202 D89 1.84369 0.00095 0.00000 0.00252 0.00249 1.84618 D90 1.25492 0.00112 0.00000 0.00358 0.00367 1.25859 D91 -0.24524 -0.00207 0.00000 -0.01626 -0.01640 -0.26164 D92 -0.83401 -0.00191 0.00000 -0.01519 -0.01521 -0.84922 D93 -2.34920 0.00048 0.00000 -0.00293 -0.00304 -2.35224 D94 -2.93797 0.00065 0.00000 -0.00187 -0.00185 -2.93982 D95 -0.36936 -0.00044 0.00000 -0.00239 -0.00229 -0.37165 D96 -0.91022 0.00114 0.00000 0.01267 0.01257 -0.89765 D97 0.70716 -0.00284 0.00000 -0.01417 -0.01440 0.69276 D98 0.18517 0.00068 0.00000 0.00661 0.00649 0.19166 D99 0.69034 0.00001 0.00000 -0.00066 -0.00054 0.68981 D100 -0.44417 -0.00120 0.00000 0.00522 0.00513 -0.43904 D101 1.86013 0.00164 0.00000 0.01011 0.01045 1.87058 D102 -0.66121 -0.00207 0.00000 -0.00900 -0.00934 -0.67055 D103 0.04372 0.00035 0.00000 0.00170 0.00176 0.04548 D104 3.08802 -0.00232 0.00000 -0.01846 -0.01837 3.06965 D105 -3.05435 0.00195 0.00000 0.01621 0.01624 -3.03811 D106 -0.01004 -0.00071 0.00000 -0.00394 -0.00390 -0.01394 D107 -2.64658 0.00166 0.00000 0.00239 0.00223 -2.64436 D108 0.06083 -0.00026 0.00000 0.00536 0.00529 0.06612 D109 -2.77047 0.00882 0.00000 0.08452 0.08631 -2.68417 D110 1.30031 0.00531 0.00000 0.04849 0.04871 1.34902 D111 2.66087 -0.00967 0.00000 -0.07510 -0.07661 2.58427 D112 -0.17043 -0.00059 0.00000 0.00406 0.00441 -0.16602 D113 -2.38284 -0.00410 0.00000 -0.03197 -0.03319 -2.41602 D114 -1.25307 -0.00566 0.00000 -0.03835 -0.03857 -1.29165 D115 2.19880 0.00341 0.00000 0.04081 0.04244 2.24125 D116 -0.01360 -0.00010 0.00000 0.00478 0.00485 -0.00875 D117 -0.84687 0.00429 0.00000 0.02723 0.02663 -0.82024 D118 2.35076 0.00684 0.00000 0.04665 0.04635 2.39711 D119 2.97540 -0.00164 0.00000 -0.01386 -0.01414 2.96126 D120 -0.11015 0.00091 0.00000 0.00557 0.00558 -0.10457 D121 -1.02262 -0.00192 0.00000 -0.02601 -0.02606 -1.04868 D122 -2.06286 -0.00281 0.00000 -0.02298 -0.02324 -2.08610 D123 -2.88644 0.00058 0.00000 -0.00178 -0.00135 -2.88779 D124 0.13157 -0.00098 0.00000 -0.01382 -0.01389 0.11768 D125 2.81687 -0.00491 0.00000 -0.05107 -0.05070 2.76617 D126 1.77662 -0.00580 0.00000 -0.04803 -0.04787 1.72875 D127 0.95305 -0.00241 0.00000 -0.02684 -0.02599 0.92706 D128 -2.31213 -0.00397 0.00000 -0.03887 -0.03853 -2.35066 D129 -1.81958 0.00493 0.00000 0.04168 0.04205 -1.77752 D130 -0.71474 0.00302 0.00000 0.03203 0.03194 -0.68280 D131 1.26114 0.00225 0.00000 0.02082 0.02095 1.28209 D132 2.36597 0.00033 0.00000 0.01117 0.01083 2.37681 D133 0.29828 0.00120 0.00000 0.00814 0.00788 0.30616 D134 -1.19473 0.00290 0.00000 0.02665 0.02649 -1.16823 D135 1.68246 -0.00282 0.00000 -0.03185 -0.03206 1.65040 D136 0.18945 -0.00112 0.00000 -0.01334 -0.01344 0.17601 D137 -1.40830 -0.00058 0.00000 -0.01469 -0.01480 -1.42311 D138 -2.90131 0.00111 0.00000 0.00382 0.00381 -2.89750 D139 1.07887 -0.00034 0.00000 -0.00380 -0.00392 1.07495 D140 1.39602 -0.00026 0.00000 -0.00310 -0.00295 1.39307 D141 -0.19481 0.00138 0.00000 0.01649 0.01653 -0.17827 D142 2.83556 0.00052 0.00000 0.00786 0.00770 2.84326 Item Value Threshold Converged? Maximum Force 0.021376 0.000450 NO RMS Force 0.004111 0.000300 NO Maximum Displacement 0.121118 0.001800 NO RMS Displacement 0.018319 0.001200 NO Predicted change in Energy=-2.576539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126929 -0.335916 -0.376107 2 6 0 -1.647891 -0.673229 -0.355967 3 6 0 -2.140234 1.918865 -0.449237 4 6 0 -3.386773 1.146609 -0.140752 5 1 0 -3.452093 -0.593066 -1.419732 6 1 0 -3.726101 -0.941344 0.350258 7 1 0 -4.213230 1.511768 -0.799134 8 1 0 -3.725981 1.282502 0.924410 9 6 0 -1.002305 0.043794 -1.403683 10 1 0 -0.284831 -0.433341 -2.078836 11 6 0 -1.292230 1.410061 -1.464306 12 1 0 -0.805356 2.076592 -2.184003 13 1 0 -2.235246 3.017504 -0.397478 14 1 0 -1.445679 -1.736737 -0.168626 15 6 0 -0.339535 0.464130 1.023598 16 1 0 0.595299 -0.074979 1.183218 17 6 0 -0.490866 1.856577 0.977334 18 1 0 0.229256 2.642604 1.222921 19 6 0 -1.500856 -0.039743 1.822716 20 6 0 -1.738174 2.206742 1.728787 21 8 0 -1.883764 -1.192534 1.984109 22 8 0 -2.383673 3.247161 1.751983 23 8 0 -2.244602 1.035886 2.354810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517148 0.000000 3 C 2.462307 2.640085 0.000000 4 C 1.523415 2.526230 1.498467 0.000000 5 H 1.122948 2.095988 2.995435 2.160215 0.000000 6 H 1.119444 2.211243 3.366744 2.171586 1.824621 7 H 2.184706 3.398760 2.141370 1.117962 2.322670 8 H 2.160899 3.127732 2.192364 1.126098 3.014593 9 C 2.390422 1.424293 2.392016 2.914941 2.531266 10 H 3.314559 2.209922 3.410423 3.984277 3.239055 11 C 2.756580 2.386421 1.417165 2.491649 2.946101 12 H 3.805047 3.407798 2.194581 3.421031 3.836195 13 H 3.470013 3.737408 1.103954 2.211826 3.944862 14 H 2.198169 1.098652 3.731564 3.475961 2.626585 15 C 3.220064 2.215532 2.743722 3.332739 4.095796 16 H 4.044078 2.785480 3.758120 4.370592 4.839953 17 C 3.686144 3.084853 2.181605 3.184407 4.529408 18 H 4.763659 4.124477 2.989045 4.144064 5.568258 19 C 2.750755 2.273672 3.067038 2.969734 3.824521 20 C 3.581107 3.556484 2.233453 2.708677 4.548583 21 O 2.801762 2.408583 3.958251 3.499380 3.795412 22 O 4.233159 4.511572 2.582441 3.000162 5.093980 23 O 3.180920 3.259671 2.941637 2.746752 4.284704 6 7 8 9 10 6 H 0.000000 7 H 2.752482 0.000000 8 H 2.296768 1.805707 0.000000 9 C 3.386129 3.581963 3.791150 0.000000 10 H 4.242747 4.566553 4.879049 1.094650 0.000000 11 C 3.839984 2.997505 3.412533 1.398004 2.188751 12 H 4.905218 3.721624 4.338532 2.186310 2.565495 13 H 4.295840 2.518132 2.641953 3.372765 4.305742 14 H 2.470266 4.313892 3.938312 2.211840 2.587530 15 C 3.727945 4.407426 3.485339 2.551007 3.230099 16 H 4.485411 5.437778 4.536871 3.042779 3.397653 17 C 4.323001 4.138928 3.286082 3.035950 3.824440 18 H 5.408426 5.010306 4.193195 3.894817 4.541730 19 C 2.816511 4.079002 2.739794 3.265758 4.105574 20 C 3.970219 3.605450 2.335084 3.877139 4.855948 21 O 2.475232 4.526158 3.262289 3.712494 4.431759 22 O 4.616332 3.587069 2.519237 4.704036 5.711952 23 O 3.181590 3.748243 2.073969 4.080909 5.065230 11 12 13 14 15 11 C 0.000000 12 H 1.095113 0.000000 13 H 2.147388 2.474181 0.000000 14 H 3.406562 4.360416 4.824790 0.000000 15 C 2.827026 3.620182 3.483231 2.736561 0.000000 16 H 3.574562 4.234296 4.480406 2.958802 1.090886 17 C 2.608288 3.184550 2.506137 3.890603 1.401410 18 H 3.324946 3.605262 2.973215 4.890851 2.260309 19 C 3.598607 4.584363 3.849072 2.616920 1.497045 20 C 3.321055 4.024551 2.329253 4.385972 2.343113 21 O 4.360617 5.405858 4.849734 2.263259 2.460033 22 O 3.861437 4.399238 2.166784 5.422896 3.529065 23 O 3.953817 4.873943 3.391458 3.833203 2.393390 16 17 18 19 20 16 H 0.000000 17 C 2.225545 0.000000 18 H 2.742411 1.093949 0.000000 19 C 2.191818 2.308849 3.247772 0.000000 20 C 3.308926 1.497690 2.077656 2.260938 0.000000 21 O 2.834804 3.500120 4.444383 1.225395 3.411959 22 O 4.498264 2.473161 2.733641 3.404131 1.224614 23 O 3.266755 2.376251 3.159539 1.411830 1.421013 21 22 23 21 O 0.000000 22 O 4.473777 0.000000 23 O 2.287680 2.296187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457657 0.118345 -1.362646 2 6 0 -1.729581 0.438146 0.095272 3 6 0 0.037399 -1.492429 -0.252164 4 6 0 -0.242097 -0.782286 -1.541730 5 1 0 -2.370467 -0.445565 -1.693998 6 1 0 -1.344321 1.031883 -1.999638 7 1 0 -0.427362 -1.540700 -2.341933 8 1 0 0.623456 -0.146600 -1.880581 9 6 0 -1.995209 -0.778169 0.787103 10 1 0 -2.834831 -0.880704 1.481927 11 6 0 -1.070992 -1.805152 0.573687 12 1 0 -1.132965 -2.762457 1.101890 13 1 0 0.847530 -2.241574 -0.286595 14 1 0 -2.348353 1.334852 0.236953 15 6 0 0.006386 0.655614 1.454575 16 1 0 -0.289267 1.192570 2.356961 17 6 0 0.954512 -0.373742 1.380883 18 1 0 1.656149 -0.728315 2.141612 19 6 0 0.261682 1.522975 0.261406 20 6 0 1.777355 -0.150955 0.149473 21 8 0 -0.418438 2.438929 -0.185875 22 8 0 2.544881 -0.903235 -0.437603 23 8 0 1.419762 1.098373 -0.425491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181761 1.0378490 0.8361037 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 483.7916302821 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) = 0.567972327906E-01 A.U. after 16 cycles Convg = 0.9454D-08 -V/T = 1.0012 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=2.56D-01 Max=3.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.38D-02 Max=7.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.28D-02 Max=1.47D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.96D-03 Max=4.41D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.79D-04 Max=1.08D-02 LinEq1: Iter= 5 NonCon= 72 RMS=1.86D-04 Max=2.13D-03 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-05 Max=5.59D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.84D-06 Max=9.78D-05 LinEq1: Iter= 8 NonCon= 65 RMS=1.49D-06 Max=1.77D-05 LinEq1: Iter= 9 NonCon= 25 RMS=3.14D-07 Max=2.42D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.74D-08 Max=2.98D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.60D-09 Max=4.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001666197 0.003463143 0.012670196 2 6 -0.004407765 0.003782367 -0.077500875 3 6 -0.001974413 0.018493089 -0.071966064 4 6 0.015156166 -0.010789887 0.009886041 5 1 -0.004311356 -0.003674263 -0.000054756 6 1 0.003447009 -0.001687705 0.000570648 7 1 0.000315637 0.001917066 -0.002656101 8 1 -0.006398247 0.003572530 -0.005130828 9 6 -0.001704903 0.000975339 0.006965037 10 1 0.005175591 0.001018558 0.003251204 11 6 -0.006784183 -0.008553558 0.005708313 12 1 0.003436774 0.001019484 0.001763245 13 1 -0.002521461 0.004298576 -0.003795753 14 1 0.008757978 0.001025319 0.006055807 15 6 -0.009466733 -0.003468191 0.034926775 16 1 0.002184931 -0.003480102 -0.017812707 17 6 -0.017487184 -0.001097014 0.032424988 18 1 0.011727567 0.000388487 -0.030590959 19 6 0.005387577 -0.003319727 0.017072095 20 6 0.004257575 -0.004572972 0.019016413 21 8 -0.007975099 0.001019272 0.033366222 22 8 -0.003298301 -0.000788460 0.026017260 23 8 0.004816642 0.000458648 -0.000186205 ------------------------------------------------------------------- Cartesian Forces: Max 0.077500875 RMS 0.016786815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017810486 RMS 0.003421420 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07257 0.00183 0.00333 0.00552 0.00784 Eigenvalues --- 0.00848 0.01067 0.01100 0.01169 0.01208 Eigenvalues --- 0.01399 0.01460 0.01755 0.01838 0.01999 Eigenvalues --- 0.02095 0.02174 0.02263 0.02546 0.02701 Eigenvalues --- 0.02763 0.02802 0.03012 0.03089 0.03327 Eigenvalues --- 0.03500 0.03823 0.03999 0.04298 0.04355 Eigenvalues --- 0.05340 0.05369 0.06063 0.07241 0.08049 Eigenvalues --- 0.10319 0.10485 0.10774 0.11577 0.13495 Eigenvalues --- 0.16738 0.21884 0.23080 0.24490 0.26522 Eigenvalues --- 0.27306 0.28017 0.28634 0.31277 0.32026 Eigenvalues --- 0.32581 0.34173 0.35642 0.36013 0.36426 Eigenvalues --- 0.36897 0.37846 0.44048 0.44636 0.52502 Eigenvalues --- 0.64154 0.80452 0.83125 Eigenvectors required to have negative eigenvalues: R7 R13 D110 R5 R11 1 0.50761 0.46948 -0.14703 -0.14515 -0.13802 D135 R28 D129 A64 R22 1 0.13209 -0.13200 -0.12860 0.12856 0.12171 RFO step: Lambda0=1.032178175D-04 Lambda=-4.46041803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.01879356 RMS(Int)= 0.00073994 Iteration 2 RMS(Cart)= 0.00049832 RMS(Int)= 0.00045296 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00045296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86699 -0.00203 0.00000 -0.01016 -0.01037 2.85662 R2 2.87884 -0.00068 0.00000 -0.00097 -0.00106 2.87777 R3 2.12206 0.00214 0.00000 0.00376 0.00376 2.12583 R4 2.11544 0.00179 0.00000 0.00193 0.00215 2.11759 R5 2.69152 -0.00332 0.00000 -0.01238 -0.01232 2.67921 R6 2.07615 0.00123 0.00000 0.00136 0.00145 2.07760 R7 4.18675 0.00182 0.00000 -0.00558 -0.00585 4.18090 R8 4.29662 0.01331 0.00000 0.09749 0.09725 4.39386 R9 4.55156 0.01781 0.00000 0.13730 0.13725 4.68882 R10 2.83169 0.00034 0.00000 -0.00087 -0.00052 2.83117 R11 2.67805 -0.00477 0.00000 -0.01215 -0.01201 2.66604 R12 2.08617 0.00146 0.00000 0.00123 0.00129 2.08746 R13 4.12264 0.00404 0.00000 0.00725 0.00728 4.12992 R14 4.22061 0.01259 0.00000 0.09493 0.09492 4.31553 R15 4.88011 0.01132 0.00000 0.09111 0.09161 4.97171 R16 2.11264 0.00196 0.00000 0.00421 0.00421 2.11685 R17 2.12802 0.00189 0.00000 0.00203 0.00222 2.13024 R18 4.67751 0.00113 0.00000 -0.00049 -0.00036 4.67716 R19 4.41267 -0.00106 0.00000 -0.01473 -0.01496 4.39771 R20 3.91923 0.00403 0.00000 0.03406 0.03432 3.95356 R21 2.06859 0.00094 0.00000 0.00217 0.00217 2.07076 R22 2.64184 0.00191 0.00000 0.00310 0.00332 2.64516 R23 2.06946 0.00099 0.00000 0.00200 0.00200 2.07146 R24 4.40165 0.00837 0.00000 0.06438 0.06423 4.46588 R25 4.09463 0.00946 0.00000 0.08202 0.08232 4.17695 R26 4.27694 0.01045 0.00000 0.08197 0.08201 4.35895 R27 2.06148 0.00099 0.00000 0.00010 0.00010 2.06158 R28 2.64828 0.00179 0.00000 0.00051 0.00083 2.64911 R29 2.82901 -0.00242 0.00000 -0.00733 -0.00722 2.82179 R30 2.06726 0.00113 0.00000 0.00013 0.00013 2.06740 R31 2.83022 -0.00136 0.00000 -0.00521 -0.00520 2.82502 R32 2.31566 0.00042 0.00000 -0.00247 -0.00291 2.31275 R33 2.66797 -0.00143 0.00000 -0.00092 -0.00137 2.66660 R34 2.31418 0.00017 0.00000 -0.00152 -0.00238 2.31181 R35 2.68533 -0.00035 0.00000 -0.00256 -0.00291 2.68241 A1 1.96124 -0.00042 0.00000 -0.00194 -0.00214 1.95909 A2 1.81699 0.00046 0.00000 0.00391 0.00389 1.82088 A3 1.97462 -0.00014 0.00000 -0.00031 -0.00009 1.97453 A4 1.89340 -0.00036 0.00000 -0.00112 -0.00100 1.89240 A5 1.91216 0.00101 0.00000 0.00601 0.00590 1.91807 A6 1.90096 -0.00063 0.00000 -0.00712 -0.00712 1.89384 A7 1.89673 0.00239 0.00000 0.02090 0.02057 1.91730 A8 1.97895 0.00162 0.00000 0.01449 0.01332 1.99227 A9 2.05990 -0.00180 0.00000 -0.01923 -0.01965 2.04025 A10 1.58462 -0.00137 0.00000 -0.01615 -0.01622 1.56840 A11 1.53615 -0.00209 0.00000 -0.01983 -0.01984 1.51631 A12 2.12861 0.00220 0.00000 0.01180 0.01125 2.13986 A13 1.50268 0.00079 0.00000 0.00599 0.00632 1.50900 A14 2.13566 -0.00101 0.00000 -0.00145 -0.00146 2.13420 A15 2.62117 -0.00248 0.00000 -0.01486 -0.01460 2.60657 A16 1.85674 -0.00617 0.00000 -0.04279 -0.04281 1.81394 A17 1.66534 -0.00537 0.00000 -0.04110 -0.04096 1.62439 A18 1.11914 -0.00332 0.00000 -0.02103 -0.02109 1.09805 A19 2.04902 0.00143 0.00000 0.01023 0.00921 2.05823 A20 2.01710 -0.00026 0.00000 0.00045 -0.00047 2.01663 A21 2.07099 -0.00588 0.00000 -0.04264 -0.04271 2.02828 A22 1.58622 -0.00356 0.00000 -0.02819 -0.02806 1.55816 A23 1.58198 -0.00343 0.00000 -0.02314 -0.02332 1.55867 A24 2.02905 0.00327 0.00000 0.02418 0.02443 2.05348 A25 1.57652 -0.00008 0.00000 -0.00510 -0.00496 1.57157 A26 2.26146 -0.00190 0.00000 -0.01616 -0.01615 2.24531 A27 2.58984 -0.00063 0.00000 -0.00892 -0.00958 2.58026 A28 1.63366 -0.00020 0.00000 -0.00128 -0.00133 1.63233 A29 1.07989 -0.00175 0.00000 -0.01398 -0.01423 1.06567 A30 1.90481 0.00180 0.00000 0.01203 0.01234 1.91715 A31 1.93154 0.00045 0.00000 0.00153 0.00145 1.93299 A32 1.89120 -0.00156 0.00000 -0.00954 -0.00987 1.88132 A33 1.90223 -0.00229 0.00000 -0.01335 -0.01337 1.88885 A34 1.96396 0.00201 0.00000 0.01407 0.01397 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-0.94380 -0.00254 0.00000 -0.01789 -0.01771 -0.96151 D36 1.83113 -0.00113 0.00000 -0.01579 -0.01593 1.81520 D37 -1.25262 0.00035 0.00000 -0.00027 -0.00044 -1.25306 D38 2.81741 0.00011 0.00000 0.01555 0.01511 2.83252 D39 -0.85085 -0.00486 0.00000 -0.03903 -0.03841 -0.88926 D40 -1.56159 0.00306 0.00000 0.04042 0.03945 -1.52214 D41 1.05334 -0.00191 0.00000 -0.01417 -0.01407 1.03926 D42 0.57130 0.00496 0.00000 0.05012 0.04884 0.62014 D43 -3.09696 -0.00001 0.00000 -0.00446 -0.00467 -3.10164 D44 1.55319 0.00402 0.00000 0.04368 0.04275 1.59593 D45 -2.11507 -0.00095 0.00000 -0.01091 -0.01077 -2.12584 D46 -0.61977 -0.00216 0.00000 -0.02094 -0.02071 -0.64048 D47 1.34934 -0.00048 0.00000 -0.00711 -0.00731 1.34203 D48 -2.60214 -0.00334 0.00000 -0.03143 -0.03111 -2.63325 D49 0.27044 0.00060 0.00000 0.00225 0.00216 0.27260 D50 2.46469 -0.00122 0.00000 -0.00883 -0.00863 2.45605 D51 2.41086 0.00093 0.00000 -0.00091 -0.00085 2.41001 D52 0.55470 -0.00386 0.00000 -0.03092 -0.03108 0.52362 D53 -1.55657 -0.00411 0.00000 -0.03196 -0.03209 -1.58866 D54 2.65469 -0.00331 0.00000 -0.02566 -0.02578 2.62891 D55 3.05350 0.00398 0.00000 0.03017 0.03015 3.08365 D56 0.94224 0.00373 0.00000 0.02913 0.02913 0.97137 D57 -1.12969 0.00453 0.00000 0.03543 0.03544 -1.09425 D58 -1.31101 -0.00064 0.00000 -0.00136 -0.00120 -1.31222 D59 2.86090 -0.00089 0.00000 -0.00240 -0.00222 2.85869 D60 0.78898 -0.00009 0.00000 0.00390 0.00410 0.79307 D61 -1.82804 0.00046 0.00000 0.00534 0.00519 -1.82285 D62 2.34387 0.00021 0.00000 0.00430 0.00418 2.34805 D63 0.27194 0.00101 0.00000 0.01060 0.01049 0.28244 D64 -2.32184 0.00169 0.00000 0.01594 0.01570 -2.30614 D65 1.85008 0.00145 0.00000 0.01490 0.01468 1.86476 D66 -0.22185 0.00225 0.00000 0.02121 0.02100 -0.20085 D67 -0.81720 0.00463 0.00000 0.03481 0.03494 -0.78226 D68 2.44073 0.00693 0.00000 0.05466 0.05479 2.49552 D69 2.97155 -0.00197 0.00000 -0.01800 -0.01835 2.95320 D70 -0.05371 0.00033 0.00000 0.00186 0.00150 -0.05221 D71 1.32781 -0.00184 0.00000 -0.01506 -0.01530 1.31251 D72 -1.69745 0.00045 0.00000 0.00480 0.00455 -1.69290 D73 1.22141 -0.00139 0.00000 -0.01531 -0.01526 1.20615 D74 -1.80386 0.00090 0.00000 0.00454 0.00459 -1.79926 D75 1.80111 -0.00661 0.00000 -0.05660 -0.05598 1.74514 D76 -1.22415 -0.00431 0.00000 -0.03674 -0.03613 -1.26027 D77 0.96942 -0.00036 0.00000 -0.00589 -0.00601 0.96341 D78 -2.55857 -0.00688 0.00000 -0.07494 -0.07365 -2.63222 D79 -1.15714 0.00002 0.00000 -0.00002 0.00007 -1.15707 D80 1.59805 -0.00650 0.00000 -0.06907 -0.06758 1.53047 D81 3.09561 -0.00324 0.00000 -0.02384 -0.02402 3.07159 D82 -0.43238 -0.00976 0.00000 -0.09289 -0.09167 -0.52405 D83 2.25881 -0.00205 0.00000 -0.01667 -0.01642 2.24239 D84 -1.26918 -0.00856 0.00000 -0.08572 -0.08407 -1.35325 D85 -0.14266 -0.00058 0.00000 -0.00560 -0.00557 -0.14824 D86 0.56464 -0.00079 0.00000 -0.00962 -0.00964 0.55500 D87 -2.36933 0.00234 0.00000 0.01985 0.01969 -2.34964 D88 -1.66202 0.00213 0.00000 0.01583 0.01562 -1.64640 D89 1.84618 0.00057 0.00000 -0.00015 -0.00019 1.84598 D90 1.25859 0.00069 0.00000 -0.00017 -0.00012 1.25848 D91 -0.26164 -0.00189 0.00000 -0.01765 -0.01782 -0.27947 D92 -0.84922 -0.00177 0.00000 -0.01766 -0.01775 -0.86697 D93 -2.35224 0.00003 0.00000 -0.00626 -0.00638 -2.35861 D94 -2.93982 0.00015 0.00000 -0.00628 -0.00630 -2.94612 D95 -0.37165 -0.00033 0.00000 -0.00224 -0.00218 -0.37383 D96 -0.89765 0.00121 0.00000 0.01301 0.01286 -0.88479 D97 0.69276 -0.00226 0.00000 -0.01426 -0.01447 0.67829 D98 0.19166 0.00067 0.00000 0.00772 0.00764 0.19930 D99 0.68981 0.00002 0.00000 0.00074 0.00089 0.69070 D100 -0.43904 -0.00047 0.00000 0.00798 0.00786 -0.43118 D101 1.87058 0.00143 0.00000 0.01289 0.01324 1.88382 D102 -0.67055 -0.00143 0.00000 -0.00564 -0.00595 -0.67650 D103 0.04548 0.00031 0.00000 0.00204 0.00212 0.04760 D104 3.06965 -0.00200 0.00000 -0.01762 -0.01748 3.05217 D105 -3.03811 0.00179 0.00000 0.01747 0.01748 -3.02063 D106 -0.01394 -0.00052 0.00000 -0.00219 -0.00212 -0.01606 D107 -2.64436 0.00098 0.00000 0.00006 -0.00010 -2.64446 D108 0.06612 0.00015 0.00000 0.00663 0.00657 0.07269 D109 -2.68417 0.00898 0.00000 0.09706 0.09873 -2.58544 D110 1.34902 0.00485 0.00000 0.04894 0.04913 1.39814 D111 2.58427 -0.00888 0.00000 -0.08158 -0.08296 2.50131 D112 -0.16602 -0.00004 0.00000 0.00885 0.00920 -0.15682 D113 -2.41602 -0.00417 0.00000 -0.03926 -0.04041 -2.45643 D114 -1.29165 -0.00453 0.00000 -0.03592 -0.03609 -1.32774 D115 2.24125 0.00430 0.00000 0.05452 0.05607 2.29732 D116 -0.00875 0.00017 0.00000 0.00640 0.00647 -0.00229 D117 -0.82024 0.00354 0.00000 0.03033 0.02976 -0.79048 D118 2.39711 0.00573 0.00000 0.04685 0.04655 2.44366 D119 2.96126 -0.00156 0.00000 -0.01327 -0.01355 2.94770 D120 -0.10457 0.00064 0.00000 0.00324 0.00324 -0.10134 D121 -1.04868 -0.00215 0.00000 -0.02786 -0.02784 -1.07652 D122 -2.08610 -0.00246 0.00000 -0.02317 -0.02339 -2.10949 D123 -2.88779 0.00026 0.00000 -0.00579 -0.00542 -2.89321 D124 0.11768 -0.00103 0.00000 -0.01402 -0.01409 0.10359 D125 2.76617 -0.00490 0.00000 -0.05679 -0.05633 2.70984 D126 1.72875 -0.00521 0.00000 -0.05210 -0.05188 1.67687 D127 0.92706 -0.00249 0.00000 -0.03472 -0.03391 0.89315 D128 -2.35066 -0.00378 0.00000 -0.04295 -0.04258 -2.39323 D129 -1.77752 0.00446 0.00000 0.04048 0.04083 -1.73670 D130 -0.68280 0.00292 0.00000 0.03023 0.03016 -0.65265 D131 1.28209 0.00215 0.00000 0.02287 0.02297 1.30506 D132 2.37681 0.00062 0.00000 0.01261 0.01230 2.38911 D133 0.30616 0.00083 0.00000 0.00632 0.00611 0.31227 D134 -1.16823 0.00265 0.00000 0.02705 0.02691 -1.14132 D135 1.65040 -0.00289 0.00000 -0.03222 -0.03235 1.61805 D136 0.17601 -0.00107 0.00000 -0.01149 -0.01156 0.16445 D137 -1.42311 -0.00101 0.00000 -0.01813 -0.01820 -1.44131 D138 -2.89750 0.00080 0.00000 0.00261 0.00260 -2.89490 D139 1.07495 -0.00031 0.00000 -0.00462 -0.00473 1.07022 D140 1.39307 -0.00021 0.00000 -0.00441 -0.00423 1.38884 D141 -0.17827 0.00132 0.00000 0.01522 0.01528 -0.16299 D142 2.84326 0.00061 0.00000 0.01006 0.00990 2.85316 Item Value Threshold Converged? Maximum Force 0.017810 0.000450 NO RMS Force 0.003421 0.000300 NO Maximum Displacement 0.139686 0.001800 NO RMS Displacement 0.018945 0.001200 NO Predicted change in Energy=-2.216307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122459 -0.334625 -0.374976 2 6 0 -1.648220 -0.668855 -0.379674 3 6 0 -2.144295 1.933441 -0.483378 4 6 0 -3.376427 1.149710 -0.148423 5 1 0 -3.471642 -0.601106 -1.410614 6 1 0 -3.708532 -0.939041 0.364554 7 1 0 -4.211208 1.513656 -0.800733 8 1 0 -3.713472 1.282501 0.919058 9 6 0 -0.994099 0.053169 -1.409672 10 1 0 -0.252509 -0.416096 -2.065881 11 6 0 -1.285040 1.420658 -1.477921 12 1 0 -0.771665 2.085350 -2.182350 13 1 0 -2.242435 3.031039 -0.406763 14 1 0 -1.425359 -1.723163 -0.161761 15 6 0 -0.363766 0.449908 1.032213 16 1 0 0.570017 -0.103896 1.139454 17 6 0 -0.516731 1.842097 0.972272 18 1 0 0.218152 2.633040 1.149002 19 6 0 -1.505769 -0.046752 1.856156 20 6 0 -1.742753 2.200977 1.748747 21 8 0 -1.897827 -1.192579 2.032759 22 8 0 -2.393855 3.235895 1.788857 23 8 0 -2.241901 1.034580 2.385355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511659 0.000000 3 C 2.472383 2.651186 0.000000 4 C 1.522852 2.519396 1.498191 0.000000 5 H 1.124938 2.095780 3.007580 2.160451 0.000000 6 H 1.120582 2.207207 3.378902 2.176309 1.822509 7 H 2.186958 3.392574 2.132853 1.120190 2.321881 8 H 2.153815 3.124062 2.202922 1.127275 3.005633 9 C 2.398103 1.417775 2.390898 2.910092 2.562478 10 H 3.332028 2.203449 3.406390 3.985882 3.290352 11 C 2.770129 2.388327 1.410809 2.492965 2.978806 12 H 3.827415 3.406410 2.189450 3.434685 3.886192 13 H 3.478958 3.747405 1.104638 2.211804 3.963729 14 H 2.203099 1.099417 3.740462 3.472786 2.646870 15 C 3.194692 2.212437 2.769146 3.310551 4.090345 16 H 3.997639 2.747272 3.761891 4.336424 4.804693 17 C 3.652809 3.068045 2.185458 3.148526 4.514297 18 H 4.721147 4.089340 2.955547 4.099338 5.534068 19 C 2.770291 2.325133 3.130863 2.991525 3.852759 20 C 3.583723 3.574220 2.283681 2.715383 4.563145 21 O 2.834255 2.481215 4.020410 3.525639 3.831913 22 O 4.238119 4.528308 2.630916 3.011755 5.110852 23 O 3.204612 3.301445 3.007841 2.778567 4.312437 6 7 8 9 10 6 H 0.000000 7 H 2.761576 0.000000 8 H 2.289705 1.805231 0.000000 9 C 3.391239 3.585195 3.785397 0.000000 10 H 4.257297 4.582122 4.875793 1.095799 0.000000 11 C 3.851779 3.004944 3.414949 1.399760 2.187574 12 H 4.925327 3.750487 4.349428 2.185467 2.557404 13 H 4.301850 2.516691 2.641806 3.381106 4.312217 14 H 2.470775 4.318129 3.929077 2.213283 2.590304 15 C 3.682717 4.392500 3.453483 2.552944 3.218777 16 H 4.427631 5.407487 4.507655 2.994858 3.323882 17 C 4.276872 4.111031 3.245786 3.016918 3.794683 18 H 5.366001 4.967264 4.163471 3.830417 4.455807 19 C 2.805926 4.100407 2.742083 3.307178 4.133939 20 C 3.954743 3.614628 2.327169 3.892194 4.860173 21 O 2.475044 4.550178 3.265413 3.770801 4.484289 22 O 4.602945 3.602063 2.512705 4.724367 5.725504 23 O 3.182739 3.776089 2.092131 4.113685 5.086810 11 12 13 14 15 11 C 0.000000 12 H 1.096170 0.000000 13 H 2.158081 2.492027 0.000000 14 H 3.411096 4.360603 4.830122 0.000000 15 C 2.844622 3.629664 3.501754 2.697182 0.000000 16 H 3.551923 4.198487 4.486479 2.880402 1.090941 17 C 2.602183 3.174240 2.508660 3.850027 1.401848 18 H 3.260396 3.518182 2.938247 4.836914 2.262373 19 C 3.649395 4.625397 3.890537 2.624654 1.493226 20 C 3.351088 4.050914 2.363242 4.376032 2.341210 21 O 4.419207 5.457124 4.889681 2.306656 2.460122 22 O 3.898255 4.441366 2.210348 5.416193 3.529234 23 O 3.998692 4.912193 3.432459 3.841834 2.387514 16 17 18 19 20 16 H 0.000000 17 C 2.235142 0.000000 18 H 2.759479 1.094019 0.000000 19 C 2.196774 2.308072 3.263933 0.000000 20 C 3.321533 1.494937 2.095595 2.262738 0.000000 21 O 2.841386 3.498759 4.460242 1.223854 3.408949 22 O 4.512258 2.476505 2.755981 3.401323 1.223356 23 O 3.279524 2.371728 3.183630 1.411106 1.419471 21 22 23 21 O 0.000000 22 O 4.462837 0.000000 23 O 2.280998 2.285758 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432063 0.223532 -1.371421 2 6 0 -1.717845 0.527536 0.081516 3 6 0 -0.079955 -1.527699 -0.267937 4 6 0 -0.282637 -0.761232 -1.539167 5 1 0 -2.374918 -0.263536 -1.744616 6 1 0 -1.239752 1.142069 -1.983802 7 1 0 -0.503256 -1.493040 -2.358075 8 1 0 0.627328 -0.177408 -1.858325 9 6 0 -2.056603 -0.667078 0.765787 10 1 0 -2.891830 -0.712997 1.473646 11 6 0 -1.204998 -1.757177 0.551818 12 1 0 -1.328279 -2.701089 1.095344 13 1 0 0.697192 -2.311927 -0.303305 14 1 0 -2.249126 1.475808 0.246559 15 6 0 0.024147 0.649527 1.439992 16 1 0 -0.296160 1.172909 2.342004 17 6 0 0.892090 -0.448775 1.365243 18 1 0 1.508899 -0.905008 2.145164 19 6 0 0.374930 1.521195 0.279445 20 6 0 1.767757 -0.258618 0.168629 21 8 0 -0.220322 2.489184 -0.174967 22 8 0 2.500642 -1.039543 -0.422670 23 8 0 1.512301 1.021228 -0.389615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081055 1.0359533 0.8248258 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 482.8768929379 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) = 0.346036238016E-01 A.U. after 16 cycles Convg = 0.5707D-08 -V/T = 1.0007 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=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.19D-02 Max=7.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.25D-02 Max=1.67D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.97D-03 Max=3.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.28D-04 Max=8.81D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.66D-04 Max=1.75D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.87D-05 Max=4.59D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.23D-06 Max=6.98D-05 LinEq1: Iter= 8 NonCon= 64 RMS=1.39D-06 Max=1.40D-05 LinEq1: Iter= 9 NonCon= 19 RMS=2.95D-07 Max=2.28D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.24D-08 Max=2.71D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001197680 0.003067491 0.009707590 2 6 -0.002946491 0.002355774 -0.062010651 3 6 -0.002509378 0.016427752 -0.056950104 4 6 0.012102718 -0.008996647 0.008070495 5 1 -0.003570884 -0.003249657 0.000772682 6 1 0.003614339 -0.000799014 0.000435268 7 1 0.000415776 0.000829947 -0.001948479 8 1 -0.004711895 0.004537550 -0.005490437 9 6 -0.000735862 0.000496700 0.004368457 10 1 0.004431308 0.001242559 0.003235983 11 6 -0.004855503 -0.007448406 0.003966650 12 1 0.002652774 0.000543016 0.001584816 13 1 -0.001880205 0.002862601 -0.003468598 14 1 0.007198073 0.001658052 0.004467419 15 6 -0.007303725 -0.002196071 0.029818557 16 1 0.001249045 -0.001971663 -0.016052356 17 6 -0.013407715 0.000502294 0.029291415 18 1 0.009014456 -0.001330559 -0.028350273 19 6 0.003394574 -0.003328782 0.012453560 20 6 0.002765612 -0.005798541 0.015095480 21 8 -0.007033784 -0.000100569 0.027659398 22 8 -0.002518015 0.000385674 0.022385383 23 8 0.003437100 0.000310500 0.000957742 ------------------------------------------------------------------- Cartesian Forces: Max 0.062010651 RMS 0.013759580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014678211 RMS 0.002855451 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06908 0.00174 0.00326 0.00643 0.00768 Eigenvalues --- 0.00849 0.01022 0.01082 0.01143 0.01251 Eigenvalues --- 0.01316 0.01354 0.01674 0.01787 0.01887 Eigenvalues --- 0.02052 0.02135 0.02226 0.02439 0.02563 Eigenvalues --- 0.02704 0.02824 0.02986 0.03049 0.03301 Eigenvalues --- 0.03494 0.03820 0.04003 0.04268 0.04416 Eigenvalues --- 0.05177 0.05337 0.05959 0.07220 0.08068 Eigenvalues --- 0.10396 0.10507 0.10740 0.11570 0.13718 Eigenvalues --- 0.17103 0.22472 0.23059 0.24377 0.26733 Eigenvalues --- 0.27690 0.28096 0.28716 0.31530 0.32285 Eigenvalues --- 0.32658 0.33946 0.35604 0.36035 0.36342 Eigenvalues --- 0.36921 0.37873 0.44620 0.45694 0.53190 Eigenvalues --- 0.64302 0.82255 0.84761 Eigenvectors required to have negative eigenvalues: R7 R13 D110 R5 R11 1 0.50705 0.47506 -0.14874 -0.13975 -0.13392 D135 R28 A64 D129 D114 1 0.13130 -0.13082 0.12835 -0.12641 0.12141 RFO step: Lambda0=5.765737792D-05 Lambda=-3.72277020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.01920970 RMS(Int)= 0.00073911 Iteration 2 RMS(Cart)= 0.00052366 RMS(Int)= 0.00043792 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00043792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85662 -0.00122 0.00000 -0.00867 -0.00887 2.84775 R2 2.87777 -0.00022 0.00000 -0.00050 -0.00058 2.87719 R3 2.12583 0.00117 0.00000 0.00229 0.00229 2.12811 R4 2.11759 0.00094 0.00000 0.00090 0.00113 2.11873 R5 2.67921 -0.00211 0.00000 -0.01067 -0.01065 2.66856 R6 2.07760 0.00068 0.00000 0.00069 0.00074 2.07834 R7 4.18090 0.00125 0.00000 -0.00493 -0.00516 4.17573 R8 4.39386 0.01069 0.00000 0.09398 0.09372 4.48758 R9 4.68882 0.01468 0.00000 0.13625 0.13618 4.82499 R10 2.83117 0.00024 0.00000 -0.00108 -0.00083 2.83034 R11 2.66604 -0.00274 0.00000 -0.00911 -0.00896 2.65708 R12 2.08746 0.00072 0.00000 0.00007 0.00011 2.08757 R13 4.12992 0.00286 0.00000 0.00454 0.00460 4.13452 R14 4.31553 0.01009 0.00000 0.09086 0.09084 4.40637 R15 4.97171 0.00975 0.00000 0.09455 0.09496 5.06668 R16 2.11685 0.00109 0.00000 0.00297 0.00297 2.11983 R17 2.13024 0.00098 0.00000 0.00049 0.00065 2.13089 R18 4.67716 0.00061 0.00000 -0.00102 -0.00084 4.67631 R19 4.39771 -0.00105 0.00000 -0.01580 -0.01595 4.38176 R20 3.95356 0.00355 0.00000 0.03739 0.03763 3.99118 R21 2.07076 0.00053 0.00000 0.00147 0.00147 2.07223 R22 2.64516 0.00111 0.00000 0.00255 0.00273 2.64789 R23 2.07146 0.00055 0.00000 0.00152 0.00152 2.07298 R24 4.46588 0.00674 0.00000 0.06317 0.06304 4.52892 R25 4.17695 0.00817 0.00000 0.08697 0.08724 4.26419 R26 4.35895 0.00864 0.00000 0.08526 0.08529 4.44423 R27 2.06158 0.00049 0.00000 -0.00038 -0.00038 2.06120 R28 2.64911 0.00076 0.00000 -0.00071 -0.00039 2.64872 R29 2.82179 -0.00134 0.00000 -0.00574 -0.00563 2.81616 R30 2.06740 0.00051 0.00000 -0.00085 -0.00085 2.06655 R31 2.82502 -0.00082 0.00000 -0.00502 -0.00491 2.82012 R32 2.31275 0.00067 0.00000 -0.00166 -0.00202 2.31073 R33 2.66660 -0.00067 0.00000 0.00034 -0.00010 2.66651 R34 2.31181 0.00070 0.00000 -0.00089 -0.00172 2.31008 R35 2.68241 -0.00017 0.00000 -0.00204 -0.00236 2.68005 A1 1.95909 -0.00031 0.00000 -0.00096 -0.00116 1.95793 A2 1.82088 0.00041 0.00000 0.00422 0.00421 1.82509 A3 1.97453 -0.00010 0.00000 -0.00148 -0.00127 1.97326 A4 1.89240 -0.00023 0.00000 -0.00057 -0.00046 1.89194 A5 1.91807 0.00078 0.00000 0.00492 0.00483 1.92289 A6 1.89384 -0.00061 0.00000 -0.00654 -0.00653 1.88730 A7 1.91730 0.00201 0.00000 0.01990 0.01962 1.93692 A8 1.99227 0.00118 0.00000 0.01240 0.01131 2.00357 A9 2.04025 -0.00181 0.00000 -0.02070 -0.02106 2.01920 A10 1.56840 -0.00138 0.00000 -0.01650 -0.01655 1.55185 A11 1.51631 -0.00189 0.00000 -0.01919 -0.01920 1.49711 A12 2.13986 0.00146 0.00000 0.00905 0.00856 2.14841 A13 1.50900 0.00059 0.00000 0.00569 0.00599 1.51499 A14 2.13420 -0.00068 0.00000 -0.00168 -0.00167 2.13252 A15 2.60657 -0.00179 0.00000 -0.01438 -0.01415 2.59242 A16 1.81394 -0.00477 0.00000 -0.03949 -0.03952 1.77441 A17 1.62439 -0.00426 0.00000 -0.03783 -0.03772 1.58667 A18 1.09805 -0.00241 0.00000 -0.02018 -0.02025 1.07780 A19 2.05823 0.00094 0.00000 0.00785 0.00691 2.06514 A20 2.01663 -0.00025 0.00000 0.00029 -0.00049 2.01614 A21 2.02828 -0.00462 0.00000 -0.03932 -0.03940 1.98888 A22 1.55816 -0.00282 0.00000 -0.02519 -0.02509 1.53307 A23 1.55867 -0.00261 0.00000 -0.01985 -0.02003 1.53864 A24 2.05348 0.00262 0.00000 0.02134 0.02161 2.07508 A25 1.57157 -0.00035 0.00000 -0.00568 -0.00556 1.56601 A26 2.24531 -0.00173 0.00000 -0.01631 -0.01631 2.22901 A27 2.58026 -0.00086 0.00000 -0.01216 -0.01268 2.56758 A28 1.63233 -0.00017 0.00000 -0.00135 -0.00137 1.63096 A29 1.06567 -0.00137 0.00000 -0.01465 -0.01484 1.05083 A30 1.91715 0.00143 0.00000 0.01120 0.01150 1.92865 A31 1.93299 0.00021 0.00000 -0.00019 -0.00025 1.93274 A32 1.88132 -0.00116 0.00000 -0.00703 -0.00733 1.87400 A33 1.88885 -0.00164 0.00000 -0.00980 -0.00984 1.87901 A34 1.97794 0.00148 0.00000 0.00987 0.00977 1.98771 A35 1.86539 -0.00036 0.00000 -0.00444 -0.00431 1.86108 A36 1.68851 0.00331 0.00000 0.03467 0.03478 1.72329 A37 1.70208 0.00125 0.00000 0.01622 0.01628 1.71836 A38 2.02575 0.00162 0.00000 0.01888 0.01878 2.04454 A39 2.12845 -0.00052 0.00000 -0.00146 -0.00148 2.12698 A40 2.02311 0.00118 0.00000 0.00622 0.00615 2.02927 A41 2.12920 -0.00075 0.00000 -0.00580 -0.00583 2.12337 A42 2.03455 0.00021 0.00000 0.00513 0.00519 2.03974 A43 2.11514 -0.00004 0.00000 -0.00108 -0.00119 2.11395 A44 2.12514 -0.00040 0.00000 -0.00626 -0.00633 2.11881 A45 1.87859 -0.00409 0.00000 -0.04402 -0.04486 1.83374 A46 1.99495 -0.00197 0.00000 -0.01481 -0.01502 1.97993 A47 2.21648 0.00204 0.00000 0.01300 0.01100 2.22747 A48 2.01698 0.00098 0.00000 0.01544 0.01610 2.03309 A49 1.84467 -0.00014 0.00000 0.00326 0.00348 1.84815 A50 1.72263 0.00201 0.00000 0.01950 0.01966 1.74229 A51 2.18662 -0.00553 0.00000 -0.06136 -0.06282 2.12380 A52 2.26241 0.00012 0.00000 0.00112 -0.00136 2.26105 A53 1.88146 0.00029 0.00000 -0.00011 -0.00070 1.88076 A54 1.86861 0.00222 0.00000 0.03201 0.03418 1.90279 A55 2.13375 -0.00106 0.00000 -0.00491 -0.00490 2.12886 A56 2.26013 0.00088 0.00000 0.00966 0.00989 2.27002 A57 1.92946 -0.00004 0.00000 -0.00373 -0.00382 1.92564 A58 2.09003 -0.00097 0.00000 -0.00690 -0.00712 2.08291 A59 0.99606 -0.00031 0.00000 -0.00566 -0.00582 0.99025 A60 1.85486 0.00204 0.00000 0.02083 0.02083 1.87570 A61 1.19651 -0.00068 0.00000 -0.00917 -0.00939 1.18711 A62 1.99827 -0.00276 0.00000 -0.03241 -0.03265 1.96562 A63 1.46547 -0.00046 0.00000 0.00393 0.00400 1.46947 A64 1.35306 -0.00098 0.00000 -0.01837 -0.01832 1.33474 A65 2.24379 0.00128 0.00000 0.01285 0.01284 2.25662 A66 2.28710 0.00203 0.00000 0.01041 0.01066 2.29777 A67 1.90082 -0.00065 0.00000 -0.00081 -0.00048 1.90035 A68 2.08666 -0.00147 0.00000 -0.01004 -0.01067 2.07599 A69 0.92310 -0.00175 0.00000 -0.01657 -0.01667 0.90643 A70 1.08396 -0.00114 0.00000 -0.01028 -0.01072 1.07324 A71 1.61200 -0.00067 0.00000 -0.01168 -0.01198 1.60002 A72 1.58325 -0.00284 0.00000 -0.02877 -0.02885 1.55440 A73 1.76695 -0.00085 0.00000 -0.01264 -0.01255 1.75440 A74 1.85256 0.00075 0.00000 0.00378 0.00380 1.85635 D1 -1.04099 0.00327 0.00000 0.02867 0.02887 -1.01212 D2 2.76105 -0.00284 0.00000 -0.02406 -0.02448 2.73657 D3 0.63956 0.00433 0.00000 0.03776 0.03756 0.67712 D4 1.13260 0.00242 0.00000 0.02453 0.02445 1.15704 D5 1.64112 0.00097 0.00000 0.00964 0.00984 1.65096 D6 1.00438 0.00309 0.00000 0.03001 0.03024 1.03462 D7 -1.47676 -0.00303 0.00000 -0.02273 -0.02311 -1.49987 D8 2.68494 0.00414 0.00000 0.03910 0.03892 2.72386 D9 -3.10521 0.00224 0.00000 0.02586 0.02581 -3.07940 D10 -2.59670 0.00079 0.00000 0.01098 0.01121 -2.58549 D11 3.05927 0.00256 0.00000 0.02399 0.02432 3.08359 D12 0.57813 -0.00356 0.00000 -0.02874 -0.02903 0.54910 D13 -1.54336 0.00361 0.00000 0.03308 0.03300 -1.51036 D14 -1.05032 0.00171 0.00000 0.01984 0.01989 -1.03043 D15 -0.54181 0.00026 0.00000 0.00496 0.00529 -0.53652 D16 0.35728 0.00009 0.00000 -0.00187 -0.00203 0.35525 D17 2.44278 -0.00089 0.00000 -0.00699 -0.00705 2.43573 D18 -1.80543 -0.00189 0.00000 -0.01654 -0.01660 -1.82203 D19 -1.64490 -0.00010 0.00000 -0.00612 -0.00622 -1.65112 D20 0.44061 -0.00108 0.00000 -0.01124 -0.01124 0.42936 D21 2.47558 -0.00207 0.00000 -0.02079 -0.02079 2.45479 D22 2.57089 0.00033 0.00000 -0.00071 -0.00081 2.57008 D23 -1.62678 -0.00066 0.00000 -0.00582 -0.00584 -1.63262 D24 0.40819 -0.00165 0.00000 -0.01538 -0.01538 0.39280 D25 0.54662 0.00174 0.00000 0.01466 0.01451 0.56113 D26 -1.65831 0.00161 0.00000 0.01314 0.01318 -1.64513 D27 2.55838 0.00180 0.00000 0.01487 0.01485 2.57322 D28 -2.37862 -0.00399 0.00000 -0.04072 -0.04087 -2.41949 D29 0.83631 -0.00267 0.00000 -0.02469 -0.02489 0.81142 D30 0.03614 0.00265 0.00000 0.01944 0.01954 0.05568 D31 -3.03212 0.00397 0.00000 0.03547 0.03552 -2.99660 D32 1.85627 -0.00251 0.00000 -0.02304 -0.02298 1.83329 D33 -1.21200 -0.00118 0.00000 -0.00701 -0.00700 -1.21899 D34 2.10676 -0.00333 0.00000 -0.03311 -0.03293 2.07383 D35 -0.96151 -0.00200 0.00000 -0.01709 -0.01695 -0.97845 D36 1.81520 -0.00131 0.00000 -0.01766 -0.01777 1.79742 D37 -1.25306 0.00002 0.00000 -0.00163 -0.00179 -1.25486 D38 2.83252 0.00061 0.00000 0.01863 0.01819 2.85071 D39 -0.88926 -0.00384 0.00000 -0.03597 -0.03538 -0.92464 D40 -1.52214 0.00295 0.00000 0.04147 0.04057 -1.48158 D41 1.03926 -0.00149 0.00000 -0.01313 -0.01301 1.02625 D42 0.62014 0.00421 0.00000 0.04889 0.04771 0.66786 D43 -3.10164 -0.00024 0.00000 -0.00571 -0.00586 -3.10750 D44 1.59593 0.00354 0.00000 0.04374 0.04283 1.63877 D45 -2.12584 -0.00091 0.00000 -0.01086 -0.01074 -2.13659 D46 -0.64048 -0.00183 0.00000 -0.01996 -0.01978 -0.66026 D47 1.34203 -0.00053 0.00000 -0.00762 -0.00778 1.33425 D48 -2.63325 -0.00284 0.00000 -0.03062 -0.03039 -2.66364 D49 0.27260 0.00035 0.00000 0.00156 0.00147 0.27407 D50 2.45605 -0.00094 0.00000 -0.00843 -0.00824 2.44781 D51 2.41001 0.00034 0.00000 -0.00289 -0.00285 2.40716 D52 0.52362 -0.00333 0.00000 -0.02916 -0.02927 0.49436 D53 -1.58866 -0.00344 0.00000 -0.02959 -0.02971 -1.61837 D54 2.62891 -0.00280 0.00000 -0.02351 -0.02363 2.60528 D55 3.08365 0.00312 0.00000 0.02765 0.02764 3.11129 D56 0.97137 0.00301 0.00000 0.02722 0.02720 0.99857 D57 -1.09425 0.00366 0.00000 0.03330 0.03328 -1.06097 D58 -1.31222 -0.00034 0.00000 -0.00002 0.00010 -1.31212 D59 2.85869 -0.00044 0.00000 -0.00045 -0.00034 2.85834 D60 0.79307 0.00020 0.00000 0.00563 0.00574 0.79881 D61 -1.82285 0.00040 0.00000 0.00549 0.00538 -1.81747 D62 2.34805 0.00029 0.00000 0.00505 0.00494 2.35299 D63 0.28244 0.00094 0.00000 0.01114 0.01102 0.29346 D64 -2.30614 0.00126 0.00000 0.01568 0.01551 -2.29063 D65 1.86476 0.00115 0.00000 0.01525 0.01507 1.87983 D66 -0.20085 0.00180 0.00000 0.02133 0.02115 -0.17971 D67 -0.78226 0.00379 0.00000 0.03281 0.03291 -0.74935 D68 2.49552 0.00572 0.00000 0.05111 0.05118 2.54670 D69 2.95320 -0.00183 0.00000 -0.01808 -0.01839 2.93481 D70 -0.05221 0.00010 0.00000 0.00022 -0.00012 -0.05233 D71 1.31251 -0.00155 0.00000 -0.01437 -0.01459 1.29793 D72 -1.69290 0.00037 0.00000 0.00393 0.00369 -1.68921 D73 1.20615 -0.00126 0.00000 -0.01366 -0.01364 1.19251 D74 -1.79926 0.00066 0.00000 0.00464 0.00463 -1.79463 D75 1.74514 -0.00526 0.00000 -0.05148 -0.05072 1.69442 D76 -1.26027 -0.00334 0.00000 -0.03318 -0.03245 -1.29272 D77 0.96341 -0.00043 0.00000 -0.00596 -0.00605 0.95736 D78 -2.63222 -0.00624 0.00000 -0.07632 -0.07503 -2.70725 D79 -1.15707 0.00008 0.00000 0.00015 0.00024 -1.15683 D80 1.53047 -0.00572 0.00000 -0.07021 -0.06874 1.46173 D81 3.07159 -0.00251 0.00000 -0.02079 -0.02099 3.05059 D82 -0.52405 -0.00832 0.00000 -0.09115 -0.08997 -0.61403 D83 2.24239 -0.00148 0.00000 -0.01380 -0.01358 2.22881 D84 -1.35325 -0.00728 0.00000 -0.08416 -0.08256 -1.43581 D85 -0.14824 -0.00052 0.00000 -0.00622 -0.00620 -0.15444 D86 0.55500 -0.00080 0.00000 -0.00875 -0.00881 0.54619 D87 -2.34964 0.00192 0.00000 0.01676 0.01669 -2.33295 D88 -1.64640 0.00163 0.00000 0.01423 0.01408 -1.63232 D89 1.84598 0.00024 0.00000 -0.00305 -0.00310 1.84288 D90 1.25848 0.00027 0.00000 -0.00450 -0.00450 1.25398 D91 -0.27947 -0.00170 0.00000 -0.01861 -0.01881 -0.29828 D92 -0.86697 -0.00167 0.00000 -0.02007 -0.02021 -0.88718 D93 -2.35861 -0.00031 0.00000 -0.00935 -0.00948 -2.36809 D94 -2.94612 -0.00028 0.00000 -0.01080 -0.01087 -2.95699 D95 -0.37383 -0.00026 0.00000 -0.00203 -0.00201 -0.37583 D96 -0.88479 0.00112 0.00000 0.01291 0.01270 -0.87209 D97 0.67829 -0.00180 0.00000 -0.01395 -0.01413 0.66416 D98 0.19930 0.00066 0.00000 0.00865 0.00861 0.20791 D99 0.69070 0.00008 0.00000 0.00224 0.00243 0.69313 D100 -0.43118 -0.00001 0.00000 0.01089 0.01072 -0.42046 D101 1.88382 0.00130 0.00000 0.01580 0.01612 1.89994 D102 -0.67650 -0.00089 0.00000 -0.00160 -0.00186 -0.67836 D103 0.04760 0.00028 0.00000 0.00233 0.00241 0.05002 D104 3.05217 -0.00162 0.00000 -0.01564 -0.01548 3.03669 D105 -3.02063 0.00160 0.00000 0.01817 0.01816 -3.00247 D106 -0.01606 -0.00031 0.00000 0.00020 0.00027 -0.01579 D107 -2.64446 0.00049 0.00000 -0.00253 -0.00268 -2.64715 D108 0.07269 0.00035 0.00000 0.00725 0.00721 0.07990 D109 -2.58544 0.00870 0.00000 0.10623 0.10760 -2.47784 D110 1.39814 0.00428 0.00000 0.04913 0.04929 1.44743 D111 2.50131 -0.00796 0.00000 -0.08535 -0.08647 2.41483 D112 -0.15682 0.00039 0.00000 0.01362 0.01391 -0.14291 D113 -2.45643 -0.00404 0.00000 -0.04347 -0.04439 -2.50082 D114 -1.32774 -0.00359 0.00000 -0.03414 -0.03428 -1.36202 D115 2.29732 0.00476 0.00000 0.06484 0.06611 2.36343 D116 -0.00229 0.00034 0.00000 0.00774 0.00781 0.00552 D117 -0.79048 0.00298 0.00000 0.03224 0.03175 -0.75873 D118 2.44366 0.00472 0.00000 0.04538 0.04513 2.48879 D119 2.94770 -0.00137 0.00000 -0.01176 -0.01202 2.93569 D120 -0.10134 0.00038 0.00000 0.00138 0.00136 -0.09998 D121 -1.07652 -0.00212 0.00000 -0.02931 -0.02921 -1.10574 D122 -2.10949 -0.00211 0.00000 -0.02310 -0.02330 -2.13279 D123 -2.89321 -0.00004 0.00000 -0.00956 -0.00923 -2.90244 D124 0.10359 -0.00100 0.00000 -0.01432 -0.01437 0.08922 D125 2.70984 -0.00466 0.00000 -0.06095 -0.06047 2.64936 D126 1.67687 -0.00464 0.00000 -0.05474 -0.05456 1.62231 D127 0.89315 -0.00258 0.00000 -0.04120 -0.04049 0.85266 D128 -2.39323 -0.00353 0.00000 -0.04596 -0.04563 -2.43887 D129 -1.73670 0.00382 0.00000 0.03876 0.03904 -1.69766 D130 -0.65265 0.00257 0.00000 0.02741 0.02738 -0.62526 D131 1.30506 0.00199 0.00000 0.02483 0.02490 1.32996 D132 2.38911 0.00074 0.00000 0.01349 0.01324 2.40235 D133 0.31227 0.00056 0.00000 0.00460 0.00446 0.31674 D134 -1.14132 0.00235 0.00000 0.02718 0.02706 -1.11427 D135 1.61805 -0.00269 0.00000 -0.03258 -0.03263 1.58542 D136 0.16445 -0.00090 0.00000 -0.01000 -0.01004 0.15441 D137 -1.44131 -0.00124 0.00000 -0.02189 -0.02191 -1.46321 D138 -2.89490 0.00055 0.00000 0.00069 0.00069 -2.89422 D139 1.07022 -0.00032 0.00000 -0.00590 -0.00601 1.06421 D140 1.38884 -0.00023 0.00000 -0.00629 -0.00611 1.38274 D141 -0.16299 0.00115 0.00000 0.01440 0.01444 -0.14856 D142 2.85316 0.00066 0.00000 0.01214 0.01198 2.86515 Item Value Threshold Converged? Maximum Force 0.014678 0.000450 NO RMS Force 0.002855 0.000300 NO Maximum Displacement 0.152873 0.001800 NO RMS Displacement 0.019379 0.001200 NO Predicted change in Energy=-1.867470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117339 -0.332963 -0.374397 2 6 0 -1.647674 -0.664974 -0.402537 3 6 0 -2.148484 1.947523 -0.514380 4 6 0 -3.366852 1.153158 -0.156848 5 1 0 -3.489938 -0.609493 -1.400512 6 1 0 -3.689299 -0.935358 0.378617 7 1 0 -4.209737 1.513253 -0.803555 8 1 0 -3.700837 1.285548 0.912007 9 6 0 -0.984431 0.062143 -1.415232 10 1 0 -0.218926 -0.397918 -2.051495 11 6 0 -1.277345 1.430379 -1.489417 12 1 0 -0.739445 2.093480 -2.178124 13 1 0 -2.248815 3.043192 -0.415417 14 1 0 -1.405940 -1.709338 -0.156674 15 6 0 -0.388850 0.436823 1.041137 16 1 0 0.542981 -0.127689 1.093390 17 6 0 -0.543580 1.827968 0.967804 18 1 0 0.205703 2.618166 1.068105 19 6 0 -1.512038 -0.054560 1.888385 20 6 0 -1.747744 2.194915 1.769316 21 8 0 -1.912321 -1.193746 2.081327 22 8 0 -2.400862 3.226566 1.828486 23 8 0 -2.240023 1.032834 2.416296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506963 0.000000 3 C 2.481711 2.662416 0.000000 4 C 1.522543 2.514267 1.497753 0.000000 5 H 1.126149 2.095941 3.020440 2.160737 0.000000 6 H 1.121182 2.202622 3.388592 2.180044 1.819679 7 H 2.187698 3.386688 2.126258 1.121763 2.319595 8 H 2.148227 3.122185 2.209659 1.127619 2.997232 9 C 2.405980 1.412141 2.391904 2.906849 2.594008 10 H 3.349280 2.198113 3.403969 3.988102 3.341865 11 C 2.781766 2.389342 1.406065 2.493718 3.010739 12 H 3.846484 3.403919 2.185117 3.445726 3.933949 13 H 3.486322 3.756599 1.104695 2.211130 3.981571 14 H 2.206966 1.099808 3.748593 3.469734 2.664552 15 C 3.168747 2.209704 2.792518 3.288890 4.083279 16 H 3.948984 2.706555 3.759709 4.300053 4.766142 17 C 3.618751 3.051494 2.187894 3.113049 4.497906 18 H 4.672534 4.046826 2.914828 4.050915 5.492687 19 C 2.788311 2.374726 3.191657 3.013618 3.877741 20 C 3.586287 3.592481 2.331751 2.723394 4.576871 21 O 2.867681 2.553276 4.081793 3.554300 3.866966 22 O 4.246914 4.548499 2.681169 3.028814 5.131068 23 O 3.228474 3.343538 3.071465 2.811635 4.339071 6 7 8 9 10 6 H 0.000000 7 H 2.768408 0.000000 8 H 2.284088 1.803879 0.000000 9 C 3.395470 3.589215 3.780425 0.000000 10 H 4.270571 4.597445 4.872382 1.096579 0.000000 11 C 3.860542 3.012673 3.414839 1.401203 2.186059 12 H 4.940893 3.777437 4.355629 2.183656 2.548341 13 H 4.305153 2.517256 2.638131 3.388945 4.317226 14 H 2.469679 4.320281 3.921476 2.213545 2.592136 15 C 3.635214 4.377301 3.421442 2.555161 3.207809 16 H 4.367542 5.373957 4.476620 2.943163 3.247126 17 C 4.228317 4.083805 3.203999 2.998557 3.765120 18 H 5.317327 4.921387 4.130532 3.757210 4.359928 19 C 2.792073 4.120941 2.745914 3.347517 4.160851 20 C 3.937294 3.625705 2.318729 3.908030 4.864017 21 O 2.474598 4.574768 3.273072 3.829381 4.536644 22 O 4.591710 3.624239 2.509467 4.747794 5.740381 23 O 3.182187 3.804998 2.112044 4.147210 5.108134 11 12 13 14 15 11 C 0.000000 12 H 1.096976 0.000000 13 H 2.167579 2.507446 0.000000 14 H 3.413292 4.357970 4.833625 0.000000 15 C 2.860119 3.637454 3.517695 2.659930 0.000000 16 H 3.523074 4.157044 4.486102 2.804026 1.090740 17 C 2.595076 3.163182 2.509561 3.810597 1.401643 18 H 3.186093 3.421491 2.899335 4.777527 2.261078 19 C 3.697251 4.663418 3.930192 2.632834 1.490247 20 C 3.380108 4.075443 2.396602 4.366858 2.338315 21 O 4.476543 5.506761 4.929361 2.351788 2.462055 22 O 3.936630 4.482980 2.256511 5.412382 3.528565 23 O 4.042200 4.948272 3.472782 3.851671 2.381833 16 17 18 19 20 16 H 0.000000 17 C 2.240754 0.000000 18 H 2.766607 1.093571 0.000000 19 C 2.204647 2.308526 3.281304 0.000000 20 C 3.331483 1.492341 2.118205 2.264921 0.000000 21 O 2.853244 3.499163 4.476976 1.222783 3.406972 22 O 4.523008 2.479182 2.782537 3.399909 1.222444 23 O 3.292720 2.368182 3.211304 1.411055 1.418222 21 22 23 21 O 0.000000 22 O 4.454409 0.000000 23 O 2.275357 2.276807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399955 0.329632 -1.378003 2 6 0 -1.698900 0.625580 0.069058 3 6 0 -0.206829 -1.551106 -0.283395 4 6 0 -0.327642 -0.739568 -1.536422 5 1 0 -2.367311 -0.073237 -1.790471 6 1 0 -1.124061 1.243952 -1.965326 7 1 0 -0.586673 -1.441092 -2.372556 8 1 0 0.626067 -0.218065 -1.836417 9 6 0 -2.113667 -0.540870 0.748399 10 1 0 -2.938676 -0.527738 1.470669 11 6 0 -1.343104 -1.691152 0.532867 12 1 0 -1.529480 -2.616814 1.091231 13 1 0 0.530017 -2.373418 -0.318207 14 1 0 -2.136306 1.617152 0.256249 15 6 0 0.046936 0.644411 1.423493 16 1 0 -0.297100 1.157655 2.322343 17 6 0 0.824411 -0.519341 1.347213 18 1 0 1.334979 -1.069050 2.142850 19 6 0 0.494006 1.508528 0.294658 20 6 0 1.750009 -0.373085 0.185767 21 8 0 -0.007857 2.524134 -0.165643 22 8 0 2.446477 -1.185384 -0.405394 23 8 0 1.603501 0.929060 -0.356735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2006337 1.0318694 0.8134085 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 481.9779477166 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) = 0.158974312248E-01 A.U. after 16 cycles Convg = 0.4218D-08 -V/T = 1.0003 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=2.47D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.97D-02 Max=6.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.22D-02 Max=1.48D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-03 Max=4.91D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=8.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.48D-04 Max=1.12D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.36D-05 Max=4.67D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.75D-06 Max=7.42D-05 LinEq1: Iter= 8 NonCon= 66 RMS=1.32D-06 Max=1.39D-05 LinEq1: Iter= 9 NonCon= 14 RMS=2.76D-07 Max=2.37D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.86D-08 Max=2.81D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=3.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000934210 0.002779955 0.007179809 2 6 -0.001901126 0.001327621 -0.049279877 3 6 -0.002481971 0.013411942 -0.044419813 4 6 0.009401663 -0.007589606 0.006276779 5 1 -0.002950252 -0.002874847 0.001161623 6 1 0.003544548 -0.000175138 0.000494703 7 1 0.000377503 0.000074508 -0.001509382 8 1 -0.003445588 0.005267671 -0.005374626 9 6 -0.000268346 0.000146252 0.002633100 10 1 0.003748935 0.001293083 0.003071276 11 6 -0.003450137 -0.005843822 0.002807552 12 1 0.001955708 0.000274475 0.001290846 13 1 -0.001380349 0.001954643 -0.003415559 14 1 0.005791268 0.001771150 0.002929471 15 6 -0.005319487 -0.001552654 0.024936587 16 1 0.000483116 -0.000972103 -0.013939651 17 6 -0.009538550 0.001600295 0.026154177 18 1 0.006205853 -0.002387715 -0.025422785 19 6 0.001803144 -0.003007680 0.008707071 20 6 0.001545324 -0.006101462 0.011719527 21 8 -0.005887056 -0.000649520 0.023118961 22 8 -0.001769313 0.001268542 0.019242069 23 8 0.002600903 -0.000015592 0.001638141 ------------------------------------------------------------------- Cartesian Forces: Max 0.049279877 RMS 0.011183742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012047857 RMS 0.002377003 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06521 0.00165 0.00309 0.00684 0.00779 Eigenvalues --- 0.00849 0.00947 0.01077 0.01108 0.01215 Eigenvalues --- 0.01258 0.01317 0.01609 0.01716 0.01779 Eigenvalues --- 0.02022 0.02101 0.02197 0.02324 0.02413 Eigenvalues --- 0.02701 0.02855 0.02952 0.03012 0.03301 Eigenvalues --- 0.03484 0.03803 0.04008 0.04264 0.04479 Eigenvalues --- 0.05001 0.05327 0.05879 0.07189 0.08101 Eigenvalues --- 0.10445 0.10527 0.10683 0.11570 0.13929 Eigenvalues --- 0.17423 0.22806 0.23177 0.24352 0.26923 Eigenvalues --- 0.27916 0.28205 0.28902 0.31686 0.32486 Eigenvalues --- 0.32901 0.33816 0.35646 0.36050 0.36294 Eigenvalues --- 0.37022 0.37937 0.45051 0.46651 0.53793 Eigenvalues --- 0.64470 0.83813 0.86136 Eigenvectors required to have negative eigenvalues: R7 R13 D110 R5 R11 1 0.50534 0.47996 -0.14983 -0.13450 -0.13009 D135 R28 A64 D113 D129 1 0.12974 -0.12920 0.12789 -0.12416 -0.12353 RFO step: Lambda0=4.489946033D-05 Lambda=-3.07545500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.01929847 RMS(Int)= 0.00069654 Iteration 2 RMS(Cart)= 0.00051799 RMS(Int)= 0.00039607 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00039607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84775 -0.00072 0.00000 -0.00731 -0.00750 2.84025 R2 2.87719 0.00000 0.00000 -0.00036 -0.00044 2.87675 R3 2.12811 0.00062 0.00000 0.00133 0.00133 2.12944 R4 2.11873 0.00048 0.00000 0.00045 0.00068 2.11940 R5 2.66856 -0.00136 0.00000 -0.00870 -0.00870 2.65986 R6 2.07834 0.00039 0.00000 0.00039 0.00039 2.07873 R7 4.17573 0.00090 0.00000 -0.00519 -0.00535 4.17038 R8 4.48758 0.00856 0.00000 0.09070 0.09044 4.57802 R9 4.82499 0.01205 0.00000 0.13535 0.13526 4.96025 R10 2.83034 0.00017 0.00000 -0.00119 -0.00104 2.82930 R11 2.65708 -0.00160 0.00000 -0.00659 -0.00648 2.65060 R12 2.08757 0.00032 0.00000 -0.00045 -0.00045 2.08712 R13 4.13452 0.00201 0.00000 0.00040 0.00050 4.13502 R14 4.40637 0.00805 0.00000 0.08644 0.08640 4.49277 R15 5.06668 0.00836 0.00000 0.09784 0.09815 5.16483 R16 2.11983 0.00061 0.00000 0.00212 0.00212 2.12194 R17 2.13089 0.00049 0.00000 -0.00033 -0.00021 2.13068 R18 4.67631 0.00035 0.00000 0.00016 0.00036 4.67667 R19 4.38176 -0.00098 0.00000 -0.01617 -0.01623 4.36553 R20 3.99118 0.00316 0.00000 0.04071 0.04091 4.03210 R21 2.07223 0.00029 0.00000 0.00100 0.00100 2.07324 R22 2.64789 0.00068 0.00000 0.00188 0.00200 2.64989 R23 2.07298 0.00031 0.00000 0.00120 0.00120 2.07418 R24 4.52892 0.00546 0.00000 0.06215 0.06202 4.59094 R25 4.26419 0.00707 0.00000 0.09203 0.09223 4.35642 R26 4.44423 0.00726 0.00000 0.09023 0.09023 4.53446 R27 2.06120 0.00025 0.00000 -0.00050 -0.00050 2.06070 R28 2.64872 0.00026 0.00000 -0.00079 -0.00047 2.64825 R29 2.81616 -0.00075 0.00000 -0.00472 -0.00460 2.81155 R30 2.06655 0.00019 0.00000 -0.00128 -0.00128 2.06527 R31 2.82012 -0.00054 0.00000 -0.00483 -0.00461 2.81550 R32 2.31073 0.00073 0.00000 -0.00112 -0.00141 2.30932 R33 2.66651 -0.00024 0.00000 0.00104 0.00065 2.66716 R34 2.31008 0.00096 0.00000 -0.00048 -0.00121 2.30887 R35 2.68005 -0.00004 0.00000 -0.00161 -0.00188 2.67817 A1 1.95793 -0.00020 0.00000 -0.00013 -0.00033 1.95761 A2 1.82509 0.00037 0.00000 0.00437 0.00436 1.82945 A3 1.97326 -0.00013 0.00000 -0.00262 -0.00243 1.97083 A4 1.89194 -0.00014 0.00000 -0.00003 0.00007 1.89201 A5 1.92289 0.00058 0.00000 0.00375 0.00367 1.92656 A6 1.88730 -0.00052 0.00000 -0.00556 -0.00555 1.88175 A7 1.93692 0.00162 0.00000 0.01835 0.01813 1.95504 A8 2.00357 0.00083 0.00000 0.00983 0.00886 2.01244 A9 2.01920 -0.00170 0.00000 -0.02164 -0.02195 1.99725 A10 1.55185 -0.00127 0.00000 -0.01659 -0.01663 1.53522 A11 1.49711 -0.00160 0.00000 -0.01814 -0.01817 1.47894 A12 2.14841 0.00095 0.00000 0.00657 0.00617 2.15459 A13 1.51499 0.00047 0.00000 0.00611 0.00639 1.52138 A14 2.13252 -0.00047 0.00000 -0.00139 -0.00139 2.13113 A15 2.59242 -0.00132 0.00000 -0.01359 -0.01340 2.57902 A16 1.77441 -0.00366 0.00000 -0.03531 -0.03535 1.73907 A17 1.58667 -0.00332 0.00000 -0.03365 -0.03356 1.55311 A18 1.07780 -0.00181 0.00000 -0.01977 -0.01984 1.05796 A19 2.06514 0.00058 0.00000 0.00588 0.00512 2.07026 A20 2.01614 -0.00021 0.00000 -0.00006 -0.00067 2.01548 A21 1.98888 -0.00360 0.00000 -0.03551 -0.03562 1.95326 A22 1.53307 -0.00217 0.00000 -0.02199 -0.02192 1.51115 A23 1.53864 -0.00192 0.00000 -0.01655 -0.01671 1.52193 A24 2.07508 0.00202 0.00000 0.01767 0.01792 2.09300 A25 1.56601 -0.00041 0.00000 -0.00471 -0.00459 1.56141 A26 2.22901 -0.00148 0.00000 -0.01474 -0.01474 2.21427 A27 2.56758 -0.00094 0.00000 -0.01385 -0.01421 2.55337 A28 1.63096 -0.00014 0.00000 -0.00110 -0.00111 1.62985 A29 1.05083 -0.00110 0.00000 -0.01518 -0.01532 1.03551 A30 1.92865 0.00111 0.00000 0.00990 0.01017 1.93882 A31 1.93274 0.00004 0.00000 -0.00157 -0.00161 1.93113 A32 1.87400 -0.00079 0.00000 -0.00415 -0.00439 1.86960 A33 1.87901 -0.00110 0.00000 -0.00633 -0.00640 1.87261 A34 1.98771 0.00098 0.00000 0.00548 0.00538 1.99309 A35 1.86108 -0.00029 0.00000 -0.00386 -0.00374 1.85734 A36 1.72329 0.00293 0.00000 0.03634 0.03646 1.75975 A37 1.71836 0.00121 0.00000 0.01854 0.01860 1.73695 A38 2.04454 0.00145 0.00000 0.01875 0.01862 2.06316 A39 2.12698 -0.00027 0.00000 -0.00090 -0.00091 2.12607 A40 2.02927 0.00076 0.00000 0.00474 0.00466 2.03392 A41 2.12337 -0.00058 0.00000 -0.00510 -0.00511 2.11826 A42 2.03974 0.00039 0.00000 0.00543 0.00548 2.04521 A43 2.11395 -0.00010 0.00000 -0.00153 -0.00163 2.11232 A44 2.11881 -0.00049 0.00000 -0.00601 -0.00606 2.11275 A45 1.83374 -0.00364 0.00000 -0.04451 -0.04536 1.78838 A46 1.97993 -0.00149 0.00000 -0.01415 -0.01433 1.96560 A47 2.22747 0.00114 0.00000 0.00758 0.00560 2.23308 A48 2.03309 0.00111 0.00000 0.01757 0.01821 2.05129 A49 1.84815 0.00011 0.00000 0.00358 0.00378 1.85192 A50 1.74229 0.00168 0.00000 0.01868 0.01880 1.76109 A51 2.12380 -0.00499 0.00000 -0.06483 -0.06622 2.05759 A52 2.26105 -0.00029 0.00000 -0.00285 -0.00539 2.25566 A53 1.88076 0.00013 0.00000 -0.00036 -0.00094 1.87982 A54 1.90279 0.00249 0.00000 0.03611 0.03813 1.94092 A55 2.12886 -0.00068 0.00000 -0.00332 -0.00331 2.12555 A56 2.27002 0.00084 0.00000 0.01000 0.01024 2.28025 A57 1.92564 -0.00022 0.00000 -0.00422 -0.00427 1.92137 A58 2.08291 -0.00073 0.00000 -0.00656 -0.00680 2.07611 A59 0.99025 -0.00040 0.00000 -0.00722 -0.00738 0.98287 A60 1.87570 0.00168 0.00000 0.01935 0.01934 1.89504 A61 1.18711 -0.00071 0.00000 -0.01072 -0.01092 1.17619 A62 1.96562 -0.00241 0.00000 -0.03299 -0.03323 1.93239 A63 1.46947 -0.00010 0.00000 0.00707 0.00718 1.47665 A64 1.33474 -0.00097 0.00000 -0.01939 -0.01933 1.31541 A65 2.25662 0.00103 0.00000 0.01212 0.01211 2.26873 A66 2.29777 0.00142 0.00000 0.00874 0.00904 2.30680 A67 1.90035 -0.00036 0.00000 -0.00053 -0.00022 1.90013 A68 2.07599 -0.00112 0.00000 -0.00829 -0.00893 2.06705 A69 0.90643 -0.00145 0.00000 -0.01706 -0.01715 0.88927 A70 1.07324 -0.00098 0.00000 -0.01194 -0.01232 1.06092 A71 1.60002 -0.00084 0.00000 -0.01489 -0.01518 1.58484 A72 1.55440 -0.00244 0.00000 -0.02903 -0.02905 1.52535 A73 1.75440 -0.00080 0.00000 -0.01249 -0.01239 1.74201 A74 1.85635 0.00048 0.00000 0.00354 0.00354 1.85989 D1 -1.01212 0.00268 0.00000 0.02819 0.02837 -0.98375 D2 2.73657 -0.00228 0.00000 -0.02133 -0.02166 2.71491 D3 0.67712 0.00335 0.00000 0.03563 0.03544 0.71256 D4 1.15704 0.00198 0.00000 0.02356 0.02348 1.18052 D5 1.65096 0.00090 0.00000 0.00975 0.00992 1.66088 D6 1.03462 0.00263 0.00000 0.03068 0.03088 1.06550 D7 -1.49987 -0.00233 0.00000 -0.01885 -0.01916 -1.51903 D8 2.72386 0.00330 0.00000 0.03812 0.03795 2.76181 D9 -3.07940 0.00193 0.00000 0.02604 0.02599 -3.05342 D10 -2.58549 0.00085 0.00000 0.01223 0.01243 -2.57306 D11 3.08359 0.00217 0.00000 0.02533 0.02563 3.10922 D12 0.54910 -0.00279 0.00000 -0.02419 -0.02441 0.52469 D13 -1.51036 0.00283 0.00000 0.03277 0.03270 -1.47765 D14 -1.03043 0.00147 0.00000 0.02069 0.02074 -1.00969 D15 -0.53652 0.00039 0.00000 0.00689 0.00718 -0.52933 D16 0.35525 -0.00006 0.00000 -0.00420 -0.00432 0.35093 D17 2.43573 -0.00069 0.00000 -0.00674 -0.00681 2.42892 D18 -1.82203 -0.00146 0.00000 -0.01457 -0.01462 -1.83665 D19 -1.65112 -0.00030 0.00000 -0.00942 -0.00948 -1.66060 D20 0.42936 -0.00094 0.00000 -0.01195 -0.01197 0.41740 D21 2.45479 -0.00171 0.00000 -0.01979 -0.01978 2.43501 D22 2.57008 0.00008 0.00000 -0.00482 -0.00490 2.56518 D23 -1.63262 -0.00055 0.00000 -0.00735 -0.00739 -1.64001 D24 0.39280 -0.00133 0.00000 -0.01519 -0.01520 0.37761 D25 0.56113 0.00132 0.00000 0.01300 0.01286 0.57399 D26 -1.64513 0.00122 0.00000 0.01219 0.01223 -1.63289 D27 2.57322 0.00137 0.00000 0.01339 0.01337 2.58660 D28 -2.41949 -0.00344 0.00000 -0.04015 -0.04027 -2.45976 D29 0.81142 -0.00228 0.00000 -0.02419 -0.02437 0.78705 D30 0.05568 0.00199 0.00000 0.01613 0.01618 0.07186 D31 -2.99660 0.00316 0.00000 0.03208 0.03209 -2.96451 D32 1.83329 -0.00200 0.00000 -0.02159 -0.02153 1.81176 D33 -1.21899 -0.00084 0.00000 -0.00564 -0.00562 -1.22462 D34 2.07383 -0.00273 0.00000 -0.03130 -0.03114 2.04268 D35 -0.97845 -0.00157 0.00000 -0.01534 -0.01524 -0.99369 D36 1.79742 -0.00131 0.00000 -0.01793 -0.01803 1.77940 D37 -1.25486 -0.00015 0.00000 -0.00198 -0.00212 -1.25698 D38 2.85071 0.00085 0.00000 0.01953 0.01915 2.86986 D39 -0.92464 -0.00298 0.00000 -0.03270 -0.03217 -0.95681 D40 -1.48158 0.00267 0.00000 0.04021 0.03943 -1.44215 D41 1.02625 -0.00116 0.00000 -0.01201 -0.01189 1.01436 D42 0.66786 0.00349 0.00000 0.04582 0.04479 0.71265 D43 -3.10750 -0.00034 0.00000 -0.00641 -0.00652 -3.11402 D44 1.63877 0.00301 0.00000 0.04169 0.04087 1.67964 D45 -2.13659 -0.00082 0.00000 -0.01054 -0.01045 -2.14704 D46 -0.66026 -0.00151 0.00000 -0.01895 -0.01882 -0.67907 D47 1.33425 -0.00054 0.00000 -0.00841 -0.00854 1.32570 D48 -2.66364 -0.00238 0.00000 -0.02909 -0.02894 -2.69258 D49 0.27407 0.00019 0.00000 0.00086 0.00078 0.27485 D50 2.44781 -0.00075 0.00000 -0.00830 -0.00813 2.43968 D51 2.40716 -0.00001 0.00000 -0.00459 -0.00457 2.40258 D52 0.49436 -0.00272 0.00000 -0.02526 -0.02532 0.46904 D53 -1.61837 -0.00274 0.00000 -0.02527 -0.02536 -1.64373 D54 2.60528 -0.00223 0.00000 -0.01948 -0.01960 2.58569 D55 3.11129 0.00241 0.00000 0.02459 0.02459 3.13588 D56 0.99857 0.00238 0.00000 0.02458 0.02455 1.02312 D57 -1.06097 0.00290 0.00000 0.03037 0.03031 -1.03065 D58 -1.31212 -0.00015 0.00000 0.00079 0.00086 -1.31125 D59 2.85834 -0.00018 0.00000 0.00077 0.00082 2.85917 D60 0.79881 0.00033 0.00000 0.00657 0.00659 0.80540 D61 -1.81747 0.00035 0.00000 0.00542 0.00534 -1.81212 D62 2.35299 0.00032 0.00000 0.00541 0.00530 2.35830 D63 0.29346 0.00083 0.00000 0.01120 0.01107 0.30453 D64 -2.29063 0.00096 0.00000 0.01539 0.01527 -2.27536 D65 1.87983 0.00093 0.00000 0.01538 0.01523 1.89506 D66 -0.17971 0.00144 0.00000 0.02118 0.02099 -0.15871 D67 -0.74935 0.00302 0.00000 0.02917 0.02924 -0.72011 D68 2.54670 0.00454 0.00000 0.04490 0.04492 2.59162 D69 2.93481 -0.00160 0.00000 -0.01687 -0.01709 2.91771 D70 -0.05233 -0.00007 0.00000 -0.00114 -0.00141 -0.05374 D71 1.29793 -0.00128 0.00000 -0.01356 -0.01375 1.28418 D72 -1.68921 0.00025 0.00000 0.00217 0.00194 -1.68727 D73 1.19251 -0.00104 0.00000 -0.01154 -0.01154 1.18096 D74 -1.79463 0.00049 0.00000 0.00419 0.00415 -1.79049 D75 1.69442 -0.00400 0.00000 -0.04393 -0.04318 1.65124 D76 -1.29272 -0.00247 0.00000 -0.02820 -0.02749 -1.32021 D77 0.95736 -0.00040 0.00000 -0.00500 -0.00508 0.95229 D78 -2.70725 -0.00542 0.00000 -0.07344 -0.07228 -2.77953 D79 -1.15683 0.00011 0.00000 0.00014 0.00022 -1.15661 D80 1.46173 -0.00491 0.00000 -0.06829 -0.06698 1.39475 D81 3.05059 -0.00188 0.00000 -0.01723 -0.01741 3.03318 D82 -0.61403 -0.00690 0.00000 -0.08566 -0.08461 -0.69864 D83 2.22881 -0.00099 0.00000 -0.01043 -0.01019 2.21862 D84 -1.43581 -0.00601 0.00000 -0.07886 -0.07740 -1.51320 D85 -0.15444 -0.00047 0.00000 -0.00668 -0.00668 -0.16112 D86 0.54619 -0.00071 0.00000 -0.00708 -0.00717 0.53901 D87 -2.33295 0.00147 0.00000 0.01273 0.01271 -2.32024 D88 -1.63232 0.00123 0.00000 0.01232 0.01222 -1.62011 D89 1.84288 -0.00002 0.00000 -0.00595 -0.00604 1.83684 D90 1.25398 -0.00009 0.00000 -0.00899 -0.00904 1.24494 D91 -0.29828 -0.00151 0.00000 -0.01915 -0.01937 -0.31765 D92 -0.88718 -0.00158 0.00000 -0.02219 -0.02237 -0.90955 D93 -2.36809 -0.00052 0.00000 -0.01192 -0.01206 -2.38015 D94 -2.95699 -0.00059 0.00000 -0.01495 -0.01506 -2.97205 D95 -0.37583 -0.00021 0.00000 -0.00179 -0.00182 -0.37765 D96 -0.87209 0.00097 0.00000 0.01237 0.01210 -0.85999 D97 0.66416 -0.00141 0.00000 -0.01316 -0.01330 0.65086 D98 0.20791 0.00063 0.00000 0.00940 0.00941 0.21732 D99 0.69313 0.00015 0.00000 0.00379 0.00400 0.69713 D100 -0.42046 0.00027 0.00000 0.01384 0.01365 -0.40681 D101 1.89994 0.00120 0.00000 0.01870 0.01896 1.91890 D102 -0.67836 -0.00044 0.00000 0.00285 0.00264 -0.67572 D103 0.05002 0.00025 0.00000 0.00250 0.00257 0.05259 D104 3.03669 -0.00124 0.00000 -0.01284 -0.01270 3.02400 D105 -3.00247 0.00139 0.00000 0.01819 0.01817 -2.98429 D106 -0.01579 -0.00010 0.00000 0.00284 0.00290 -0.01289 D107 -2.64715 0.00015 0.00000 -0.00529 -0.00541 -2.65255 D108 0.07990 0.00042 0.00000 0.00730 0.00726 0.08716 D109 -2.47784 0.00805 0.00000 0.11059 0.11157 -2.36627 D110 1.44743 0.00368 0.00000 0.04894 0.04909 1.49652 D111 2.41483 -0.00695 0.00000 -0.08546 -0.08626 2.32857 D112 -0.14291 0.00068 0.00000 0.01784 0.01804 -0.12487 D113 -2.50082 -0.00369 0.00000 -0.04382 -0.04444 -2.54526 D114 -1.36202 -0.00284 0.00000 -0.03308 -0.03321 -1.39523 D115 2.36343 0.00479 0.00000 0.07022 0.07110 2.43452 D116 0.00552 0.00042 0.00000 0.00856 0.00861 0.01413 D117 -0.75873 0.00254 0.00000 0.03276 0.03239 -0.72634 D118 2.48879 0.00383 0.00000 0.04227 0.04209 2.53088 D119 2.93569 -0.00111 0.00000 -0.00928 -0.00950 2.92618 D120 -0.09998 0.00018 0.00000 0.00022 0.00020 -0.09978 D121 -1.10574 -0.00196 0.00000 -0.03017 -0.03001 -1.13575 D122 -2.13279 -0.00177 0.00000 -0.02255 -0.02273 -2.15553 D123 -2.90244 -0.00028 0.00000 -0.01288 -0.01260 -2.91504 D124 0.08922 -0.00091 0.00000 -0.01449 -0.01452 0.07470 D125 2.64936 -0.00428 0.00000 -0.06332 -0.06290 2.58646 D126 1.62231 -0.00409 0.00000 -0.05569 -0.05562 1.56669 D127 0.85266 -0.00260 0.00000 -0.04603 -0.04549 0.80717 D128 -2.43887 -0.00322 0.00000 -0.04763 -0.04741 -2.48627 D129 -1.69766 0.00316 0.00000 0.03652 0.03673 -1.66093 D130 -0.62526 0.00210 0.00000 0.02386 0.02389 -0.60137 D131 1.32996 0.00180 0.00000 0.02653 0.02656 1.35652 D132 2.40235 0.00075 0.00000 0.01387 0.01372 2.41607 D133 0.31674 0.00035 0.00000 0.00299 0.00293 0.31967 D134 -1.11427 0.00203 0.00000 0.02689 0.02679 -1.08747 D135 1.58542 -0.00237 0.00000 -0.03294 -0.03292 1.55249 D136 0.15441 -0.00070 0.00000 -0.00904 -0.00906 0.14536 D137 -1.46321 -0.00134 0.00000 -0.02573 -0.02569 -1.48890 D138 -2.89422 0.00033 0.00000 -0.00183 -0.00182 -2.89604 D139 1.06421 -0.00034 0.00000 -0.00746 -0.00756 1.05665 D140 1.38274 -0.00029 0.00000 -0.00853 -0.00837 1.37437 D141 -0.14856 0.00096 0.00000 0.01391 0.01394 -0.13462 D142 2.86515 0.00067 0.00000 0.01413 0.01399 2.87913 Item Value Threshold Converged? Maximum Force 0.012048 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.158531 0.001800 NO RMS Displacement 0.019474 0.001200 NO Predicted change in Energy=-1.534069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111407 -0.330998 -0.374396 2 6 0 -1.646040 -0.661430 -0.424511 3 6 0 -2.151808 1.960310 -0.542004 4 6 0 -3.357829 1.156715 -0.166028 5 1 0 -3.506534 -0.618260 -1.389852 6 1 0 -3.668335 -0.930404 0.392672 7 1 0 -4.208313 1.510879 -0.807990 8 1 0 -3.688128 1.291841 0.903515 9 6 0 -0.973835 0.070781 -1.421090 10 1 0 -0.185815 -0.379639 -2.037367 11 6 0 -1.269193 1.439333 -1.499588 12 1 0 -0.710121 2.101456 -2.173217 13 1 0 -2.253701 3.053692 -0.423842 14 1 0 -1.387824 -1.695947 -0.154083 15 6 0 -0.414453 0.424438 1.050061 16 1 0 0.514280 -0.147043 1.047505 17 6 0 -0.571228 1.814381 0.964152 18 1 0 0.189822 2.598487 0.984214 19 6 0 -1.519214 -0.062608 1.919469 20 6 0 -1.752948 2.189019 1.790584 21 8 0 -1.926056 -1.195515 2.130130 22 8 0 -2.404470 3.219515 1.870557 23 8 0 -2.238644 1.030905 2.447391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502996 0.000000 3 C 2.489782 2.672664 0.000000 4 C 1.522312 2.510516 1.497201 0.000000 5 H 1.126852 2.096469 3.033669 2.161109 0.000000 6 H 1.121539 2.197684 3.395541 2.182802 1.816867 7 H 2.187171 3.381010 2.121780 1.122884 2.316093 8 H 2.144591 3.122347 2.212838 1.127509 2.990149 9 C 2.413754 1.407537 2.393895 2.904800 2.624942 10 H 3.365550 2.193847 3.402440 3.990485 3.391665 11 C 2.791751 2.389771 1.402638 2.494124 3.041615 12 H 3.862481 3.401096 2.181568 3.454230 3.978748 13 H 3.492024 3.764491 1.104458 2.209997 3.998249 14 H 2.209607 1.100015 3.755313 3.466807 2.679080 15 C 3.142184 2.206871 2.812824 3.267808 4.074476 16 H 3.898877 2.664284 3.751733 4.262121 4.725431 17 C 3.584253 3.035333 2.188158 3.078145 4.480524 18 H 4.617989 3.997744 2.867027 3.998449 5.444878 19 C 2.805161 2.422585 3.248265 3.035878 3.899974 20 C 3.589295 3.611529 2.377470 2.733062 4.590321 21 O 2.902602 2.624852 4.141316 3.585430 3.901462 22 O 4.259778 4.572121 2.733109 3.051510 5.154931 23 O 3.252534 3.385706 3.131744 2.845763 4.364828 6 7 8 9 10 6 H 0.000000 7 H 2.773630 0.000000 8 H 2.280290 1.802170 0.000000 9 C 3.398887 3.593275 3.776528 0.000000 10 H 4.282099 4.611498 4.869171 1.097110 0.000000 11 C 3.866805 3.020240 3.412902 1.402260 2.184393 12 H 4.952473 3.801312 4.357784 2.181486 2.539524 13 H 4.305915 2.519593 2.631268 3.395633 4.320577 14 H 2.466927 4.320473 3.916222 2.213147 2.593116 15 C 3.585457 4.361889 3.389810 2.558235 3.198598 16 H 4.305430 5.338019 4.444249 2.890656 3.171855 17 C 4.177619 4.057214 3.160979 2.981881 3.737831 18 H 5.261974 4.872215 4.092961 3.678163 4.259142 19 C 2.775410 4.140791 2.751524 3.387413 4.187483 20 C 3.918375 3.638857 2.310139 3.925405 4.868996 21 O 2.474789 4.600632 3.285791 3.888623 4.589349 22 O 4.582938 3.653477 2.509755 4.774534 5.757448 23 O 3.180034 3.835033 2.133693 4.181713 5.129990 11 12 13 14 15 11 C 0.000000 12 H 1.097609 0.000000 13 H 2.175464 2.519863 0.000000 14 H 3.413859 4.353901 4.835451 0.000000 15 C 2.874248 3.645454 3.531034 2.625537 0.000000 16 H 3.490708 4.114359 4.480098 2.731468 1.090477 17 C 2.588017 3.153536 2.508612 3.773551 1.401393 18 H 3.105098 3.320589 2.856683 4.714537 2.257427 19 C 3.742765 4.699775 3.967607 2.642855 1.487811 20 C 3.409000 4.099619 2.429423 4.359818 2.335314 21 O 4.533072 5.555836 4.968489 2.399533 2.464901 22 O 3.976905 4.524708 2.305318 5.412440 3.527866 23 O 4.084763 4.983221 3.512246 3.863585 2.376553 16 17 18 19 20 16 H 0.000000 17 C 2.243314 0.000000 18 H 2.765359 1.092896 0.000000 19 C 2.214170 2.309631 3.298020 0.000000 20 C 3.339113 1.489901 2.142954 2.267393 0.000000 21 O 2.868207 3.500648 4.492718 1.222038 3.405926 22 O 4.531029 2.481279 2.810984 3.399765 1.221801 23 O 3.305424 2.365187 3.239699 1.411400 1.417225 21 22 23 21 O 0.000000 22 O 4.448454 0.000000 23 O 2.270531 2.269416 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362452 0.431604 -1.382438 2 6 0 -1.673449 0.726283 0.058202 3 6 0 -0.337579 -1.561128 -0.297232 4 6 0 -0.375261 -0.717345 -1.533445 5 1 0 -2.346821 0.116163 -1.831112 6 1 0 -1.002123 1.332674 -1.944652 7 1 0 -0.673149 -1.385950 -2.384972 8 1 0 0.618765 -0.265991 -1.815350 9 6 0 -2.163275 -0.406685 0.734674 10 1 0 -2.972926 -0.335195 1.471562 11 6 0 -1.478444 -1.610868 0.517228 12 1 0 -1.726629 -2.514498 1.088720 13 1 0 0.353515 -2.422006 -0.330489 14 1 0 -2.015497 1.751055 0.265270 15 6 0 0.072604 0.640180 1.405111 16 1 0 -0.293666 1.147751 2.298061 17 6 0 0.753946 -0.581932 1.326893 18 1 0 1.142739 -1.209500 2.132760 19 6 0 0.613649 1.485442 0.306757 20 6 0 1.724776 -0.488184 0.200614 21 8 0 0.210322 2.541409 -0.157610 22 8 0 2.384526 -1.332787 -0.386049 23 8 0 1.688739 0.826538 -0.327339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958085 1.0255481 0.8017895 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 481.0904704525 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) = 0.530496406896E-03 A.U. after 16 cycles Convg = 0.3557D-08 -V/T = 1.0000 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=2.50D-01 Max=4.37D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.74D-02 Max=5.50D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.18D-02 Max=1.51D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=4.92D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.99D-04 Max=8.02D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.32D-04 Max=1.21D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.94D-05 Max=4.10D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.30D-06 Max=6.88D-05 LinEq1: Iter= 8 NonCon= 65 RMS=1.26D-06 Max=1.41D-05 LinEq1: Iter= 9 NonCon= 12 RMS=2.58D-07 Max=2.34D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.56D-08 Max=2.64D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=3.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000747208 0.002461254 0.005142679 2 6 -0.001096696 0.000649883 -0.038994620 3 6 -0.002127075 0.010210877 -0.034196775 4 6 0.007047607 -0.006427683 0.004672292 5 1 -0.002442460 -0.002540950 0.001302276 6 1 0.003338086 0.000271241 0.000602185 7 1 0.000310290 -0.000401319 -0.001237335 8 1 -0.002523295 0.005697473 -0.005020146 9 6 -0.000115547 -0.000058500 0.001518125 10 1 0.003107119 0.001224087 0.002789070 11 6 -0.002392460 -0.004185508 0.002007039 12 1 0.001365345 0.000127419 0.000956618 13 1 -0.001008260 0.001398443 -0.003508495 14 1 0.004582802 0.001564674 0.001500723 15 6 -0.003697530 -0.001188960 0.020295757 16 1 -0.000095645 -0.000368616 -0.011613426 17 6 -0.006064976 0.002109707 0.022819179 18 1 0.003588695 -0.002846262 -0.021999647 19 6 0.000602799 -0.002519355 0.005899253 20 6 0.000607365 -0.005797002 0.009025844 21 8 -0.004719456 -0.000859855 0.019525451 22 8 -0.001091142 0.001845181 0.016535274 23 8 0.002077225 -0.000366228 0.001978677 ------------------------------------------------------------------- Cartesian Forces: Max 0.038994620 RMS 0.009014178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009890123 RMS 0.001965023 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06144 0.00156 0.00291 0.00646 0.00816 Eigenvalues --- 0.00852 0.00873 0.01045 0.01081 0.01139 Eigenvalues --- 0.01182 0.01362 0.01567 0.01643 0.01693 Eigenvalues --- 0.02006 0.02059 0.02171 0.02227 0.02340 Eigenvalues --- 0.02692 0.02891 0.02917 0.02983 0.03302 Eigenvalues --- 0.03472 0.03785 0.04016 0.04279 0.04544 Eigenvalues --- 0.04855 0.05321 0.05825 0.07153 0.08148 Eigenvalues --- 0.10449 0.10549 0.10637 0.11576 0.14132 Eigenvalues --- 0.17703 0.22839 0.23466 0.24407 0.27073 Eigenvalues --- 0.28053 0.28328 0.29125 0.31798 0.32622 Eigenvalues --- 0.33209 0.33748 0.35725 0.36060 0.36270 Eigenvalues --- 0.37154 0.38013 0.45393 0.47450 0.54284 Eigenvalues --- 0.64625 0.85112 0.87286 Eigenvectors required to have negative eigenvalues: R7 R13 D110 R5 D113 1 0.50268 0.48416 -0.15009 -0.12980 -0.12980 R28 D135 A64 R11 D114 1 -0.12771 0.12739 0.12704 -0.12676 0.12430 RFO step: Lambda0=4.471179266D-05 Lambda=-2.50607041D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.01900857 RMS(Int)= 0.00061564 Iteration 2 RMS(Cart)= 0.00047733 RMS(Int)= 0.00033699 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00033699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84025 -0.00042 0.00000 -0.00603 -0.00619 2.83406 R2 2.87675 0.00009 0.00000 -0.00035 -0.00042 2.87634 R3 2.12944 0.00033 0.00000 0.00071 0.00071 2.13015 R4 2.11940 0.00025 0.00000 0.00029 0.00051 2.11991 R5 2.65986 -0.00089 0.00000 -0.00673 -0.00674 2.65312 R6 2.07873 0.00025 0.00000 0.00030 0.00026 2.07898 R7 4.17038 0.00071 0.00000 -0.00576 -0.00584 4.16454 R8 4.57802 0.00688 0.00000 0.08778 0.08755 4.66557 R9 4.96025 0.00989 0.00000 0.13459 0.13450 5.09475 R10 2.82930 0.00013 0.00000 -0.00126 -0.00122 2.82808 R11 2.65060 -0.00097 0.00000 -0.00455 -0.00447 2.64613 R12 2.08712 0.00012 0.00000 -0.00057 -0.00061 2.08652 R13 4.13502 0.00142 0.00000 -0.00409 -0.00396 4.13106 R14 4.49277 0.00643 0.00000 0.08190 0.08183 4.57460 R15 5.16483 0.00716 0.00000 0.10082 0.10103 5.26585 R16 2.12194 0.00035 0.00000 0.00151 0.00151 2.12346 R17 2.13068 0.00024 0.00000 -0.00071 -0.00061 2.13007 R18 4.67667 0.00026 0.00000 0.00273 0.00295 4.67962 R19 4.36553 -0.00085 0.00000 -0.01546 -0.01544 4.35009 R20 4.03210 0.00282 0.00000 0.04405 0.04420 4.07629 R21 2.07324 0.00016 0.00000 0.00071 0.00071 2.07394 R22 2.64989 0.00047 0.00000 0.00112 0.00119 2.65108 R23 2.07418 0.00019 0.00000 0.00094 0.00094 2.07512 R24 4.59094 0.00446 0.00000 0.06154 0.06142 4.65236 R25 4.35642 0.00614 0.00000 0.09725 0.09739 4.45381 R26 4.53446 0.00621 0.00000 0.09691 0.09688 4.63134 R27 2.06070 0.00014 0.00000 -0.00038 -0.00038 2.06033 R28 2.64825 0.00004 0.00000 -0.00028 0.00002 2.64827 R29 2.81155 -0.00044 0.00000 -0.00389 -0.00378 2.80778 R30 2.06527 0.00005 0.00000 -0.00129 -0.00129 2.06398 R31 2.81550 -0.00039 0.00000 -0.00436 -0.00406 2.81144 R32 2.30932 0.00069 0.00000 -0.00079 -0.00100 2.30831 R33 2.66716 -0.00003 0.00000 0.00130 0.00097 2.66813 R34 2.30887 0.00103 0.00000 -0.00026 -0.00084 2.30803 R35 2.67817 0.00003 0.00000 -0.00132 -0.00156 2.67661 A1 1.95761 -0.00011 0.00000 0.00051 0.00031 1.95792 A2 1.82945 0.00032 0.00000 0.00435 0.00436 1.83380 A3 1.97083 -0.00017 0.00000 -0.00354 -0.00336 1.96747 A4 1.89201 -0.00008 0.00000 0.00041 0.00050 1.89251 A5 1.92656 0.00041 0.00000 0.00263 0.00256 1.92912 A6 1.88175 -0.00040 0.00000 -0.00442 -0.00442 1.87733 A7 1.95504 0.00128 0.00000 0.01657 0.01641 1.97145 A8 2.01244 0.00055 0.00000 0.00712 0.00632 2.01875 A9 1.99725 -0.00153 0.00000 -0.02224 -0.02252 1.97473 A10 1.53522 -0.00111 0.00000 -0.01658 -0.01661 1.51862 A11 1.47894 -0.00131 0.00000 -0.01691 -0.01696 1.46198 A12 2.15459 0.00060 0.00000 0.00433 0.00405 2.15863 A13 1.52138 0.00040 0.00000 0.00702 0.00727 1.52865 A14 2.13113 -0.00033 0.00000 -0.00075 -0.00075 2.13038 A15 2.57902 -0.00100 0.00000 -0.01262 -0.01244 2.56658 A16 1.73907 -0.00277 0.00000 -0.03027 -0.03032 1.70875 A17 1.55311 -0.00253 0.00000 -0.02856 -0.02849 1.52462 A18 1.05796 -0.00141 0.00000 -0.01967 -0.01975 1.03821 A19 2.07026 0.00034 0.00000 0.00451 0.00397 2.07423 A20 2.01548 -0.00016 0.00000 -0.00044 -0.00088 2.01459 A21 1.95326 -0.00277 0.00000 -0.03149 -0.03162 1.92164 A22 1.51115 -0.00164 0.00000 -0.01877 -0.01872 1.49243 A23 1.52193 -0.00138 0.00000 -0.01335 -0.01349 1.50844 A24 2.09300 0.00148 0.00000 0.01362 0.01383 2.10683 A25 1.56141 -0.00035 0.00000 -0.00264 -0.00252 1.55889 A26 2.21427 -0.00120 0.00000 -0.01202 -0.01202 2.20225 A27 2.55337 -0.00090 0.00000 -0.01417 -0.01438 2.53899 A28 1.62985 -0.00010 0.00000 -0.00055 -0.00056 1.62929 A29 1.03551 -0.00090 0.00000 -0.01562 -0.01573 1.01978 A30 1.93882 0.00084 0.00000 0.00835 0.00857 1.94739 A31 1.93113 -0.00006 0.00000 -0.00246 -0.00248 1.92865 A32 1.86960 -0.00048 0.00000 -0.00128 -0.00147 1.86813 A33 1.87261 -0.00069 0.00000 -0.00334 -0.00342 1.86919 A34 1.99309 0.00057 0.00000 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-0.02813 -0.02801 2.01467 D35 -0.99369 -0.00120 0.00000 -0.01286 -0.01279 -1.00648 D36 1.77940 -0.00119 0.00000 -0.01677 -0.01685 1.76254 D37 -1.25698 -0.00020 0.00000 -0.00150 -0.00163 -1.25860 D38 2.86986 0.00089 0.00000 0.01816 0.01785 2.88771 D39 -0.95681 -0.00228 0.00000 -0.02951 -0.02907 -0.98588 D40 -1.44215 0.00228 0.00000 0.03674 0.03610 -1.40605 D41 1.01436 -0.00089 0.00000 -0.01093 -0.01082 1.00354 D42 0.71265 0.00281 0.00000 0.04073 0.03988 0.75253 D43 -3.11402 -0.00036 0.00000 -0.00694 -0.00704 -3.12106 D44 1.67964 0.00246 0.00000 0.03755 0.03685 1.71649 D45 -2.14704 -0.00070 0.00000 -0.01012 -0.01007 -2.15710 D46 -0.67907 -0.00123 0.00000 -0.01791 -0.01783 -0.69690 D47 1.32570 -0.00052 0.00000 -0.00929 -0.00939 1.31632 D48 -2.69258 -0.00194 0.00000 -0.02701 -0.02692 -2.71950 D49 0.27485 0.00010 0.00000 0.00015 0.00006 0.27491 D50 2.43968 -0.00061 0.00000 -0.00837 -0.00821 2.43147 D51 2.40258 -0.00020 0.00000 -0.00612 -0.00611 2.39647 D52 0.46904 -0.00210 0.00000 -0.01989 -0.01993 0.44911 D53 -1.64373 -0.00209 0.00000 -0.01971 -0.01979 -1.66352 D54 2.58569 -0.00168 0.00000 -0.01426 -0.01438 2.57130 D55 3.13588 0.00183 0.00000 0.02123 0.02123 -3.12607 D56 1.02312 0.00185 0.00000 0.02141 0.02137 1.04448 D57 -1.03065 0.00225 0.00000 0.02686 0.02677 -1.00388 D58 -1.31125 -0.00006 0.00000 0.00131 0.00136 -1.30990 D59 2.85917 -0.00004 0.00000 0.00149 0.00149 2.86066 D60 0.80540 0.00036 0.00000 0.00694 0.00690 0.81230 D61 -1.81212 0.00030 0.00000 0.00537 0.00532 -1.80680 D62 2.35830 0.00031 0.00000 0.00555 0.00546 2.36376 D63 0.30453 0.00072 0.00000 0.01101 0.01087 0.31539 D64 -2.27536 0.00075 0.00000 0.01528 0.01518 -2.26018 D65 1.89506 0.00076 0.00000 0.01546 0.01532 1.91038 D66 -0.15871 0.00117 0.00000 0.02091 0.02073 -0.13799 D67 -0.72011 0.00232 0.00000 0.02456 0.02461 -0.69551 D68 2.59162 0.00348 0.00000 0.03709 0.03709 2.62871 D69 2.91771 -0.00132 0.00000 -0.01441 -0.01454 2.90317 D70 -0.05374 -0.00016 0.00000 -0.00188 -0.00206 -0.05580 D71 1.28418 -0.00103 0.00000 -0.01261 -0.01277 1.27141 D72 -1.68727 0.00012 0.00000 -0.00008 -0.00029 -1.68756 D73 1.18096 -0.00080 0.00000 -0.00926 -0.00927 1.17170 D74 -1.79049 0.00036 0.00000 0.00327 0.00321 -1.78727 D75 1.65124 -0.00290 0.00000 -0.03554 -0.03489 1.61634 D76 -1.32021 -0.00174 0.00000 -0.02301 -0.02241 -1.34262 D77 0.95229 -0.00032 0.00000 -0.00342 -0.00348 0.94881 D78 -2.77953 -0.00451 0.00000 -0.06666 -0.06572 -2.84525 D79 -1.15661 0.00010 0.00000 0.00005 0.00012 -1.15649 D80 1.39475 -0.00409 0.00000 -0.06319 -0.06212 1.33264 D81 3.03318 -0.00136 0.00000 -0.01341 -0.01356 3.01962 D82 -0.69864 -0.00556 0.00000 -0.07665 -0.07580 -0.77444 D83 2.21862 -0.00060 0.00000 -0.00688 -0.00663 2.21199 D84 -1.51320 -0.00480 0.00000 -0.07012 -0.06887 -1.58207 D85 -0.16112 -0.00043 0.00000 -0.00705 -0.00706 -0.16818 D86 0.53901 -0.00056 0.00000 -0.00500 -0.00510 0.53392 D87 -2.32024 0.00104 0.00000 0.00832 0.00833 -2.31192 D88 -1.62011 0.00091 0.00000 0.01037 0.01029 -1.60982 D89 1.83684 -0.00021 0.00000 -0.00878 -0.00890 1.82794 D90 1.24494 -0.00037 0.00000 -0.01327 -0.01338 1.23156 D91 -0.31765 -0.00132 0.00000 -0.01943 -0.01966 -0.33731 D92 -0.90955 -0.00147 0.00000 -0.02392 -0.02413 -0.93369 D93 -2.38015 -0.00064 0.00000 -0.01392 -0.01408 -2.39423 D94 -2.97205 -0.00079 0.00000 -0.01841 -0.01855 -2.99061 D95 -0.37765 -0.00018 0.00000 -0.00155 -0.00161 -0.37926 D96 -0.85999 0.00078 0.00000 0.01146 0.01113 -0.84886 D97 0.65086 -0.00109 0.00000 -0.01191 -0.01201 0.63885 D98 0.21732 0.00059 0.00000 0.01006 0.01011 0.22743 D99 0.69713 0.00022 0.00000 0.00536 0.00559 0.70272 D100 -0.40681 0.00043 0.00000 0.01671 0.01648 -0.39033 D101 1.91890 0.00112 0.00000 0.02147 0.02166 1.94056 D102 -0.67572 -0.00008 0.00000 0.00731 0.00716 -0.66856 D103 0.05259 0.00022 0.00000 0.00244 0.00249 0.05508 D104 3.02400 -0.00090 0.00000 -0.00973 -0.00962 3.01438 D105 -2.98429 0.00119 0.00000 0.01741 0.01739 -2.96690 D106 -0.01289 0.00006 0.00000 0.00523 0.00528 -0.00761 D107 -2.65255 -0.00008 0.00000 -0.00808 -0.00816 -2.66071 D108 0.08716 0.00041 0.00000 0.00692 0.00689 0.09406 D109 -2.36627 0.00712 0.00000 0.10952 0.11012 -2.25615 D110 1.49652 0.00310 0.00000 0.04827 0.04841 1.54493 D111 2.32857 -0.00588 0.00000 -0.08146 -0.08198 2.24659 D112 -0.12487 0.00084 0.00000 0.02115 0.02125 -0.10362 D113 -2.54526 -0.00318 0.00000 -0.04011 -0.04046 -2.58572 D114 -1.39523 -0.00226 0.00000 -0.03263 -0.03277 -1.42799 D115 2.43452 0.00446 0.00000 0.06997 0.07046 2.50498 D116 0.01413 0.00044 0.00000 0.00871 0.00875 0.02288 D117 -0.72634 0.00215 0.00000 0.03172 0.03146 -0.69488 D118 2.53088 0.00305 0.00000 0.03749 0.03736 2.56824 D119 2.92618 -0.00084 0.00000 -0.00589 -0.00605 2.92013 D120 -0.09978 0.00006 0.00000 -0.00012 -0.00015 -0.09993 D121 -1.13575 -0.00172 0.00000 -0.03039 -0.03017 -1.16591 D122 -2.15553 -0.00146 0.00000 -0.02149 -0.02167 -2.17719 D123 -2.91504 -0.00044 0.00000 -0.01584 -0.01560 -2.93064 D124 0.07470 -0.00079 0.00000 -0.01436 -0.01437 0.06033 D125 2.58646 -0.00382 0.00000 -0.06370 -0.06335 2.52311 D126 1.56669 -0.00355 0.00000 -0.05479 -0.05485 1.51183 D127 0.80717 -0.00253 0.00000 -0.04915 -0.04879 0.75839 D128 -2.48627 -0.00288 0.00000 -0.04767 -0.04756 -2.53383 D129 -1.66093 0.00253 0.00000 0.03379 0.03390 -1.62703 D130 -0.60137 0.00163 0.00000 0.01985 0.01993 -0.58144 D131 1.35652 0.00160 0.00000 0.02783 0.02782 1.38434 D132 2.41607 0.00069 0.00000 0.01389 0.01385 2.42992 D133 0.31967 0.00021 0.00000 0.00154 0.00153 0.32120 D134 -1.08747 0.00171 0.00000 0.02612 0.02604 -1.06143 D135 1.55249 -0.00203 0.00000 -0.03324 -0.03317 1.51932 D136 0.14536 -0.00052 0.00000 -0.00866 -0.00866 0.13669 D137 -1.48890 -0.00135 0.00000 -0.02942 -0.02933 -1.51823 D138 -2.89604 0.00015 0.00000 -0.00484 -0.00482 -2.90086 D139 1.05665 -0.00036 0.00000 -0.00898 -0.00908 1.04757 D140 1.37437 -0.00036 0.00000 -0.01076 -0.01064 1.36373 D141 -0.13462 0.00078 0.00000 0.01366 0.01367 -0.12095 D142 2.87913 0.00066 0.00000 0.01620 0.01607 2.89521 Item Value Threshold Converged? Maximum Force 0.009890 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.155570 0.001800 NO RMS Displacement 0.019175 0.001200 NO Predicted change in Energy=-1.226221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104698 -0.328880 -0.374850 2 6 0 -1.643285 -0.658147 -0.445705 3 6 0 -2.153634 1.971266 -0.566302 4 6 0 -3.349241 1.160211 -0.175925 5 1 0 -3.521402 -0.627522 -1.378749 6 1 0 -3.645725 -0.924306 0.406950 7 1 0 -4.206452 1.507030 -0.814339 8 1 0 -3.675569 1.301279 0.893727 9 6 0 -0.962883 0.079050 -1.427911 10 1 0 -0.154713 -0.362090 -2.025178 11 6 0 -1.260656 1.447561 -1.509216 12 1 0 -0.684465 2.109439 -2.169333 13 1 0 -2.256732 3.062411 -0.432531 14 1 0 -1.371260 -1.683710 -0.154923 15 6 0 -0.440230 0.412562 1.058587 16 1 0 0.484313 -0.162755 1.004383 17 6 0 -0.599234 1.801521 0.961407 18 1 0 0.169138 2.575468 0.901890 19 6 0 -1.526878 -0.070423 1.949407 20 6 0 -1.758155 2.183572 1.812492 21 8 0 -1.937998 -1.197451 2.179339 22 8 0 -2.404499 3.214829 1.914743 23 8 0 -2.237538 1.028991 2.478318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499722 0.000000 3 C 2.496367 2.681196 0.000000 4 C 1.522092 2.507886 1.496556 0.000000 5 H 1.127228 2.097340 3.047057 2.161577 0.000000 6 H 1.121809 2.192631 3.399690 2.184687 1.814458 7 H 2.185767 3.375457 2.119222 1.123685 2.311745 8 H 2.143035 3.124678 2.212884 1.127185 2.984659 9 C 2.421304 1.403971 2.395984 2.903633 2.654747 10 H 3.380398 2.190485 3.401258 3.992761 3.438447 11 C 2.800539 2.389867 1.400273 2.494479 3.071476 12 H 3.875964 3.398494 2.178820 3.460599 4.020472 13 H 3.496173 3.770814 1.104138 2.208572 4.013767 14 H 2.211049 1.100150 3.760344 3.464207 2.690055 15 C 3.115103 2.203782 2.829412 3.247359 4.063989 16 H 3.848491 2.621992 3.738965 4.223683 4.684131 17 C 3.549865 3.019930 2.186063 3.044231 4.462696 18 H 4.558870 3.944255 2.813524 3.942540 5.392638 19 C 2.821079 2.468913 3.300017 3.058186 3.919835 20 C 3.593057 3.631531 2.420773 2.744563 4.603837 21 O 2.939300 2.696027 4.198310 3.619038 3.935985 22 O 4.276726 4.599033 2.786569 3.079754 5.182492 23 O 3.276636 3.427752 3.188202 2.880643 4.389682 6 7 8 9 10 6 H 0.000000 7 H 2.778014 0.000000 8 H 2.278393 1.800461 0.000000 9 C 3.401629 3.596713 3.773926 0.000000 10 H 4.291677 4.623454 4.866542 1.097483 0.000000 11 C 3.871176 3.027228 3.409889 1.402891 2.182696 12 H 4.960838 3.821426 4.356853 2.179382 2.531773 13 H 4.304410 2.523172 2.621763 3.400775 4.322293 14 H 2.462840 4.319024 3.914034 2.212372 2.593167 15 C 3.533701 4.346279 3.359228 2.562629 3.192368 16 H 4.241945 5.300869 4.411378 2.840581 3.102632 17 C 4.125369 4.031380 3.117477 2.967826 3.714634 18 H 5.200631 4.820040 4.050357 3.597436 4.159549 19 C 2.756411 4.160141 2.759149 3.427347 4.214882 20 C 3.898381 3.654055 2.301966 3.944830 4.876385 21 O 2.476348 4.628413 3.303877 3.948741 4.642832 22 O 4.576737 3.689377 2.513914 4.804654 5.777444 23 O 3.176307 3.866101 2.157081 4.217316 5.153129 11 12 13 14 15 11 C 0.000000 12 H 1.098104 0.000000 13 H 2.181550 2.529162 0.000000 14 H 3.413386 4.349427 4.835989 0.000000 15 C 2.887548 3.654930 3.541865 2.594953 0.000000 16 H 3.457776 4.074480 4.469870 2.664666 1.090279 17 C 2.582005 3.147001 2.506034 3.740194 1.401404 18 H 3.021575 3.221526 2.811162 4.650835 2.252564 19 C 3.786453 4.735555 4.002620 2.656147 1.485812 20 C 3.438454 4.124711 2.461923 4.356177 2.332761 21 O 4.589152 5.605160 5.006982 2.450799 2.468103 22 O 4.019342 4.567284 2.356854 5.417266 3.527613 23 O 4.126733 5.017974 3.550803 3.878549 2.371905 16 17 18 19 20 16 H 0.000000 17 C 2.243725 0.000000 18 H 2.758207 1.092213 0.000000 19 C 2.224069 2.311026 3.312778 0.000000 20 C 3.344690 1.487752 2.167311 2.269962 0.000000 21 O 2.884216 3.502782 4.506308 1.221507 3.405618 22 O 4.536745 2.482996 2.838707 3.400632 1.221354 23 O 3.316808 2.362596 3.266313 1.411912 1.416399 21 22 23 21 O 0.000000 22 O 4.444754 0.000000 23 O 2.266309 2.263487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322323 0.524185 -1.384805 2 6 0 -1.644295 0.822388 0.049272 3 6 0 -0.464769 -1.558670 -0.308625 4 6 0 -0.423102 -0.695242 -1.530278 5 1 0 -2.315232 0.294339 -1.866411 6 1 0 -0.881213 1.404630 -1.922106 7 1 0 -0.757633 -1.330043 -2.395024 8 1 0 0.605188 -0.317497 -1.795749 9 6 0 -2.203687 -0.274194 0.724343 10 1 0 -2.994302 -0.148569 1.475088 11 6 0 -1.603773 -1.523252 0.505118 12 1 0 -1.909074 -2.402849 1.087299 13 1 0 0.178241 -2.455709 -0.339930 14 1 0 -1.895727 1.869718 0.273352 15 6 0 0.098667 0.636698 1.385032 16 1 0 -0.287611 1.143076 2.269949 17 6 0 0.684554 -0.633815 1.304623 18 1 0 0.945679 -1.319115 2.114011 19 6 0 0.727420 1.454478 0.315665 20 6 0 1.694534 -0.596582 0.212854 21 8 0 0.422744 2.541706 -0.150368 22 8 0 2.319881 -1.472091 -0.365188 23 8 0 1.763917 0.721143 -0.301903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1934582 1.0170737 0.7899512 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 480.2064664105 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) = -0.117513210973E-01 A.U. after 15 cycles Convg = 0.9555D-08 -V/T = 0.9998 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=2.53D-01 Max=4.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.50D-02 Max=4.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.15D-02 Max=1.48D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=4.92D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.93D-04 Max=7.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.17D-04 Max=1.19D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.71D-05 Max=3.75D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.90D-06 Max=7.10D-05 LinEq1: Iter= 8 NonCon= 63 RMS=1.20D-06 Max=1.43D-05 LinEq1: Iter= 9 NonCon= 13 RMS=2.43D-07 Max=2.28D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.33D-08 Max=2.51D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.47D-09 Max=2.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000594501 0.002088524 0.003585168 2 6 -0.000467656 0.000261254 -0.030726723 3 6 -0.001637146 0.007347451 -0.026020448 4 6 0.005060501 -0.005441818 0.003333882 5 1 -0.002033624 -0.002243794 0.001315155 6 1 0.003059398 0.000591695 0.000683574 7 1 0.000262501 -0.000662186 -0.001067075 8 1 -0.001878565 0.005815375 -0.004570342 9 6 -0.000120206 -0.000140429 0.000840959 10 1 0.002506398 0.001079950 0.002423334 11 6 -0.001601744 -0.002755912 0.001441925 12 1 0.000892282 0.000049003 0.000639622 13 1 -0.000743303 0.001063550 -0.003646099 14 1 0.003588145 0.001191302 0.000227061 15 6 -0.002518956 -0.000920919 0.015985709 16 1 -0.000462915 -0.000051069 -0.009237642 17 6 -0.003209653 0.002104404 0.019308663 18 1 0.001432155 -0.002824152 -0.018337825 19 6 -0.000233147 -0.001980887 0.003925272 20 6 -0.000053306 -0.005158689 0.006972405 21 8 -0.003644384 -0.000892995 0.016640482 22 8 -0.000511339 0.002134217 0.014197146 23 8 0.001720064 -0.000653877 0.002085798 ------------------------------------------------------------------- Cartesian Forces: Max 0.030726723 RMS 0.007204770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008130949 RMS 0.001608596 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05818 0.00146 0.00273 0.00588 0.00799 Eigenvalues --- 0.00813 0.00853 0.01008 0.01042 0.01082 Eigenvalues --- 0.01142 0.01395 0.01530 0.01585 0.01653 Eigenvalues --- 0.01979 0.02022 0.02156 0.02178 0.02310 Eigenvalues --- 0.02676 0.02884 0.02929 0.02970 0.03297 Eigenvalues --- 0.03461 0.03774 0.04023 0.04302 0.04584 Eigenvalues --- 0.04766 0.05318 0.05796 0.07118 0.08203 Eigenvalues --- 0.10404 0.10550 0.10642 0.11586 0.14326 Eigenvalues --- 0.17945 0.22817 0.23678 0.24532 0.27176 Eigenvalues --- 0.28139 0.28453 0.29349 0.31889 0.32739 Eigenvalues --- 0.33485 0.33726 0.35807 0.36066 0.36266 Eigenvalues --- 0.37278 0.38082 0.45663 0.48081 0.54655 Eigenvalues --- 0.64751 0.86171 0.88231 Eigenvectors required to have negative eigenvalues: R7 R13 D110 D113 R28 1 0.49943 0.48748 -0.14938 -0.13615 -0.12675 R5 A64 D117 D114 D135 1 -0.12595 0.12570 0.12558 0.12464 0.12429 RFO step: Lambda0=4.843600186D-05 Lambda=-2.01146410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.01837339 RMS(Int)= 0.00050915 Iteration 2 RMS(Cart)= 0.00040762 RMS(Int)= 0.00027235 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00027235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83406 -0.00022 0.00000 -0.00484 -0.00497 2.82909 R2 2.87634 0.00011 0.00000 -0.00034 -0.00039 2.87595 R3 2.13015 0.00017 0.00000 0.00032 0.00032 2.13047 R4 2.11991 0.00012 0.00000 0.00026 0.00046 2.12037 R5 2.65312 -0.00061 0.00000 -0.00499 -0.00499 2.64813 R6 2.07898 0.00018 0.00000 0.00031 0.00022 2.07921 R7 4.16454 0.00062 0.00000 -0.00623 -0.00622 4.15832 R8 4.66557 0.00556 0.00000 0.08510 0.08489 4.75046 R9 5.09475 0.00813 0.00000 0.13386 0.13377 5.22852 R10 2.82808 0.00010 0.00000 -0.00130 -0.00133 2.82675 R11 2.64613 -0.00062 0.00000 -0.00296 -0.00293 2.64320 R12 2.08652 0.00004 0.00000 -0.00050 -0.00057 2.08595 R13 4.13106 0.00102 0.00000 -0.00777 -0.00763 4.12343 R14 4.57460 0.00513 0.00000 0.07740 0.07732 4.65192 R15 5.26585 0.00611 0.00000 0.10317 0.10327 5.36912 R16 2.12346 0.00020 0.00000 0.00107 0.00107 2.12453 R17 2.13007 0.00012 0.00000 -0.00084 -0.00077 2.12930 R18 4.67962 0.00028 0.00000 0.00621 0.00644 4.68606 R19 4.35009 -0.00068 0.00000 -0.01350 -0.01341 4.33667 R20 4.07629 0.00252 0.00000 0.04739 0.04749 4.12378 R21 2.07394 0.00009 0.00000 0.00053 0.00053 2.07447 R22 2.65108 0.00036 0.00000 0.00037 0.00040 2.65148 R23 2.07512 0.00011 0.00000 0.00071 0.00071 2.07583 R24 4.65236 0.00368 0.00000 0.06166 0.06154 4.71390 R25 4.45381 0.00533 0.00000 0.10259 0.10268 4.55648 R26 4.63134 0.00540 0.00000 0.10508 0.10504 4.73638 R27 2.06033 0.00009 0.00000 -0.00014 -0.00014 2.06019 R28 2.64827 -0.00006 0.00000 0.00039 0.00067 2.64894 R29 2.80778 -0.00028 0.00000 -0.00306 -0.00293 2.80485 R30 2.06398 0.00001 0.00000 -0.00104 -0.00104 2.06294 R31 2.81144 -0.00029 0.00000 -0.00358 -0.00323 2.80821 R32 2.30831 0.00060 0.00000 -0.00058 -0.00074 2.30757 R33 2.66813 0.00006 0.00000 0.00121 0.00094 2.66907 R34 2.30803 0.00097 0.00000 -0.00015 -0.00059 2.30743 R35 2.67661 0.00007 0.00000 -0.00119 -0.00140 2.67521 A1 1.95792 -0.00004 0.00000 0.00100 0.00079 1.95871 A2 1.83380 0.00028 0.00000 0.00422 0.00423 1.83804 A3 1.96747 -0.00019 0.00000 -0.00417 -0.00401 1.96346 A4 1.89251 -0.00004 0.00000 0.00071 0.00079 1.89330 A5 1.92912 0.00029 0.00000 0.00165 0.00161 1.93073 A6 1.87733 -0.00030 0.00000 -0.00334 -0.00334 1.87399 A7 1.97145 0.00099 0.00000 0.01479 0.01469 1.98614 A8 2.01875 0.00035 0.00000 0.00465 0.00403 2.02278 A9 1.97473 -0.00134 0.00000 -0.02263 -0.02289 1.95185 A10 1.51862 -0.00095 0.00000 -0.01655 -0.01658 1.50204 A11 1.46198 -0.00105 0.00000 -0.01566 -0.01574 1.44624 A12 2.15863 0.00037 0.00000 0.00221 0.00204 2.16068 A13 1.52865 0.00036 0.00000 0.00814 0.00838 1.53703 A14 2.13038 -0.00024 0.00000 0.00008 0.00008 2.13046 A15 2.56658 -0.00077 0.00000 -0.01158 -0.01143 2.55515 A16 1.70875 -0.00205 0.00000 -0.02454 -0.02460 1.68415 A17 1.52462 -0.00188 0.00000 -0.02266 -0.02260 1.50202 A18 1.03821 -0.00114 0.00000 -0.01974 -0.01982 1.01839 A19 2.07423 0.00021 0.00000 0.00366 0.00331 2.07754 A20 2.01459 -0.00012 0.00000 -0.00067 -0.00096 2.01363 A21 1.92164 -0.00212 0.00000 -0.02758 -0.02772 1.89391 A22 1.49243 -0.00121 0.00000 -0.01573 -0.01570 1.47673 A23 1.50844 -0.00096 0.00000 -0.01036 -0.01048 1.49796 A24 2.10683 0.00105 0.00000 0.00960 0.00977 2.11660 A25 1.55889 -0.00024 0.00000 -0.00012 0.00001 1.55890 A26 2.20225 -0.00091 0.00000 -0.00891 -0.00890 2.19335 A27 2.53899 -0.00079 0.00000 -0.01362 -0.01370 2.52529 A28 1.62929 -0.00007 0.00000 0.00035 0.00034 1.62963 A29 1.01978 -0.00076 0.00000 -0.01600 -0.01608 1.00370 A30 1.94739 0.00062 0.00000 0.00680 0.00697 1.95435 A31 1.92865 -0.00011 0.00000 -0.00287 -0.00287 1.92578 A32 1.86813 -0.00024 0.00000 0.00122 0.00107 1.86920 A33 1.86919 -0.00041 0.00000 -0.00106 -0.00115 1.86804 A34 1.99435 0.00025 0.00000 -0.00218 -0.00226 1.99209 A35 1.85424 -0.00015 0.00000 -0.00250 -0.00239 1.85185 A36 1.79749 0.00222 0.00000 0.03849 0.03862 1.83610 A37 1.75745 0.00109 0.00000 0.02167 0.02170 1.77915 A38 2.08094 0.00103 0.00000 0.01643 0.01623 2.09717 A39 2.12532 -0.00006 0.00000 -0.00085 -0.00085 2.12448 A40 2.03744 0.00030 0.00000 0.00281 0.00274 2.04018 A41 2.11398 -0.00032 0.00000 -0.00344 -0.00344 2.11054 A42 2.05011 0.00038 0.00000 0.00388 0.00388 2.05399 A43 2.11062 -0.00013 0.00000 -0.00148 -0.00151 2.10911 A44 2.10766 -0.00038 0.00000 -0.00382 -0.00382 2.10384 A45 1.74428 -0.00263 0.00000 -0.04020 -0.04091 1.70336 A46 1.95224 -0.00087 0.00000 -0.01194 -0.01208 1.94016 A47 2.23414 0.00014 0.00000 -0.00082 -0.00219 2.23195 A48 2.06969 0.00099 0.00000 0.01624 0.01678 2.08647 A49 1.85540 0.00022 0.00000 0.00272 0.00287 1.85827 A50 1.77838 0.00108 0.00000 0.01527 0.01531 1.79369 A51 1.99009 -0.00383 0.00000 -0.06515 -0.06612 1.92398 A52 2.24756 -0.00063 0.00000 -0.00715 -0.00907 2.23849 A53 1.87888 0.00005 0.00000 -0.00038 -0.00087 1.87801 A54 1.97928 0.00217 0.00000 0.03378 0.03519 2.01447 A55 2.12356 -0.00026 0.00000 -0.00101 -0.00102 2.12253 A56 2.29019 0.00064 0.00000 0.00901 0.00926 2.29945 A57 1.91728 -0.00028 0.00000 -0.00357 -0.00356 1.91372 A58 2.06977 -0.00041 0.00000 -0.00558 -0.00585 2.06392 A59 0.97412 -0.00046 0.00000 -0.00975 -0.00988 0.96424 A60 1.91256 0.00103 0.00000 0.01561 0.01559 1.92815 A61 1.16383 -0.00067 0.00000 -0.01349 -0.01363 1.15020 A62 1.89874 -0.00174 0.00000 -0.03341 -0.03363 1.86511 A63 1.48694 0.00031 0.00000 0.01299 0.01322 1.50015 A64 1.29508 -0.00080 0.00000 -0.02108 -0.02103 1.27405 A65 2.27985 0.00063 0.00000 0.00996 0.00995 2.28979 A66 2.31442 0.00072 0.00000 0.00611 0.00642 2.32084 A67 1.89994 -0.00015 0.00000 -0.00046 -0.00021 1.89973 A68 2.05987 -0.00057 0.00000 -0.00502 -0.00560 2.05427 A69 0.87165 -0.00103 0.00000 -0.01795 -0.01800 0.85365 A70 1.04681 -0.00079 0.00000 -0.01564 -0.01585 1.03096 A71 1.56640 -0.00092 0.00000 -0.02142 -0.02167 1.54473 A72 1.49668 -0.00166 0.00000 -0.02792 -0.02788 1.46880 A73 1.73012 -0.00059 0.00000 -0.01109 -0.01102 1.71911 A74 1.86323 0.00024 0.00000 0.00317 0.00314 1.86637 D1 -0.95624 0.00178 0.00000 0.02650 0.02662 -0.92962 D2 2.69745 -0.00129 0.00000 -0.01168 -0.01185 2.68559 D3 0.74622 0.00205 0.00000 0.03245 0.03231 0.77853 D4 1.20310 0.00129 0.00000 0.02199 0.02192 1.22503 D5 1.67078 0.00067 0.00000 0.00986 0.00999 1.68077 D6 1.09637 0.00187 0.00000 0.03040 0.03053 1.12690 D7 -1.53312 -0.00120 0.00000 -0.00778 -0.00794 -1.54107 D8 2.79884 0.00214 0.00000 0.03635 0.03622 2.83506 D9 -3.02747 0.00138 0.00000 0.02589 0.02584 -3.00163 D10 -2.55979 0.00076 0.00000 0.01376 0.01390 -2.54589 D11 3.13572 0.00159 0.00000 0.02680 0.02702 -3.12045 D12 0.50622 -0.00149 0.00000 -0.01138 -0.01145 0.49477 D13 -1.44500 0.00185 0.00000 0.03275 0.03271 -1.41229 D14 -0.98812 0.00109 0.00000 0.02230 0.02233 -0.96580 D15 -0.52044 0.00047 0.00000 0.01017 0.01039 -0.51005 D16 0.34396 -0.00026 0.00000 -0.00980 -0.00987 0.33409 D17 2.42157 -0.00044 0.00000 -0.00863 -0.00871 2.41287 D18 -1.84979 -0.00082 0.00000 -0.01239 -0.01242 -1.86220 D19 -1.67336 -0.00054 0.00000 -0.01594 -0.01597 -1.68932 D20 0.40426 -0.00073 0.00000 -0.01477 -0.01480 0.38946 D21 2.41608 -0.00110 0.00000 -0.01854 -0.01851 2.39757 D22 2.55601 -0.00032 0.00000 -0.01326 -0.01331 2.54269 D23 -1.64956 -0.00051 0.00000 -0.01209 -0.01215 -1.66171 D24 0.36226 -0.00088 0.00000 -0.01586 -0.01586 0.34640 D25 0.58513 0.00074 0.00000 0.00952 0.00940 0.59453 D26 -1.62160 0.00072 0.00000 0.01011 0.01017 -1.61143 D27 2.59846 0.00078 0.00000 0.01031 0.01031 2.60877 D28 -2.49791 -0.00236 0.00000 -0.03478 -0.03485 -2.53277 D29 0.76412 -0.00155 0.00000 -0.02083 -0.02094 0.74318 D30 0.08419 0.00101 0.00000 0.00824 0.00823 0.09243 D31 -2.93696 0.00183 0.00000 0.02218 0.02214 -2.91481 D32 1.79272 -0.00120 0.00000 -0.01574 -0.01567 1.77705 D33 -1.22843 -0.00038 0.00000 -0.00179 -0.00176 -1.23019 D34 2.01467 -0.00171 0.00000 -0.02394 -0.02385 1.99082 D35 -1.00648 -0.00090 0.00000 -0.00999 -0.00994 -1.01642 D36 1.76254 -0.00100 0.00000 -0.01450 -0.01458 1.74797 D37 -1.25860 -0.00018 0.00000 -0.00055 -0.00067 -1.25927 D38 2.88771 0.00079 0.00000 0.01486 0.01464 2.90235 D39 -0.98588 -0.00174 0.00000 -0.02662 -0.02626 -1.01214 D40 -1.40605 0.00184 0.00000 0.03149 0.03099 -1.37506 D41 1.00354 -0.00068 0.00000 -0.00999 -0.00991 0.99363 D42 0.75253 0.00218 0.00000 0.03382 0.03316 0.78570 D43 -3.12106 -0.00035 0.00000 -0.00766 -0.00774 -3.12880 D44 1.71649 0.00193 0.00000 0.03171 0.03114 1.74763 D45 -2.15710 -0.00059 0.00000 -0.00977 -0.00976 -2.16686 D46 -0.69690 -0.00099 0.00000 -0.01681 -0.01677 -0.71366 D47 1.31632 -0.00048 0.00000 -0.01004 -0.01011 1.30621 D48 -2.71950 -0.00156 0.00000 -0.02458 -0.02454 -2.74404 D49 0.27491 0.00003 0.00000 -0.00059 -0.00068 0.27423 D50 2.43147 -0.00050 0.00000 -0.00857 -0.00841 2.42305 D51 2.39647 -0.00029 0.00000 -0.00755 -0.00756 2.38891 D52 0.44911 -0.00154 0.00000 -0.01391 -0.01393 0.43518 D53 -1.66352 -0.00151 0.00000 -0.01375 -0.01382 -1.67734 D54 2.57130 -0.00119 0.00000 -0.00867 -0.00880 2.56250 D55 -3.12607 0.00137 0.00000 0.01784 0.01784 -3.10823 D56 1.04448 0.00140 0.00000 0.01800 0.01796 1.06244 D57 -1.00388 0.00172 0.00000 0.02308 0.02298 -0.98090 D58 -1.30990 -0.00001 0.00000 0.00188 0.00190 -1.30800 D59 2.86066 0.00002 0.00000 0.00205 0.00201 2.86267 D60 0.81230 0.00034 0.00000 0.00712 0.00703 0.81933 D61 -1.80680 0.00025 0.00000 0.00563 0.00559 -1.80121 D62 2.36376 0.00029 0.00000 0.00579 0.00571 2.36946 D63 0.31539 0.00060 0.00000 0.01087 0.01073 0.32612 D64 -2.26018 0.00060 0.00000 0.01555 0.01547 -2.24471 D65 1.91038 0.00064 0.00000 0.01572 0.01558 1.92596 D66 -0.13799 0.00095 0.00000 0.02080 0.02060 -0.11738 D67 -0.69551 0.00173 0.00000 0.01977 0.01981 -0.67569 D68 2.62871 0.00257 0.00000 0.02889 0.02889 2.65760 D69 2.90317 -0.00102 0.00000 -0.01099 -0.01105 2.89212 D70 -0.05580 -0.00019 0.00000 -0.00188 -0.00198 -0.05778 D71 1.27141 -0.00083 0.00000 -0.01156 -0.01169 1.25972 D72 -1.68756 0.00001 0.00000 -0.00244 -0.00262 -1.69018 D73 1.17170 -0.00058 0.00000 -0.00713 -0.00714 1.16456 D74 -1.78727 0.00026 0.00000 0.00199 0.00193 -1.78534 D75 1.61634 -0.00202 0.00000 -0.02768 -0.02717 1.58917 D76 -1.34262 -0.00119 0.00000 -0.01856 -0.01810 -1.36073 D77 0.94881 -0.00021 0.00000 -0.00165 -0.00169 0.94712 D78 -2.84525 -0.00359 0.00000 -0.05711 -0.05640 -2.90165 D79 -1.15649 0.00009 0.00000 0.00003 0.00009 -1.15639 D80 1.33264 -0.00329 0.00000 -0.05543 -0.05461 1.27802 D81 3.01962 -0.00094 0.00000 -0.00959 -0.00970 3.00992 D82 -0.77444 -0.00432 0.00000 -0.06505 -0.06441 -0.83885 D83 2.21199 -0.00030 0.00000 -0.00349 -0.00322 2.20877 D84 -1.58207 -0.00368 0.00000 -0.05895 -0.05793 -1.64000 D85 -0.16818 -0.00038 0.00000 -0.00741 -0.00743 -0.17561 D86 0.53392 -0.00040 0.00000 -0.00293 -0.00301 0.53091 D87 -2.31192 0.00068 0.00000 0.00412 0.00413 -2.30779 D88 -1.60982 0.00066 0.00000 0.00860 0.00855 -1.60127 D89 1.82794 -0.00034 0.00000 -0.01152 -0.01169 1.81625 D90 1.23156 -0.00055 0.00000 -0.01710 -0.01725 1.21431 D91 -0.33731 -0.00113 0.00000 -0.01971 -0.01995 -0.35725 D92 -0.93369 -0.00134 0.00000 -0.02530 -0.02550 -0.95919 D93 -2.39423 -0.00067 0.00000 -0.01549 -0.01568 -2.40991 D94 -2.99061 -0.00088 0.00000 -0.02108 -0.02124 -3.01185 D95 -0.37926 -0.00015 0.00000 -0.00129 -0.00138 -0.38064 D96 -0.84886 0.00060 0.00000 0.01029 0.00991 -0.83895 D97 0.63885 -0.00082 0.00000 -0.01025 -0.01031 0.62854 D98 0.22743 0.00054 0.00000 0.01074 0.01083 0.23827 D99 0.70272 0.00026 0.00000 0.00695 0.00719 0.70991 D100 -0.39033 0.00050 0.00000 0.01930 0.01907 -0.37126 D101 1.94056 0.00103 0.00000 0.02401 0.02410 1.96466 D102 -0.66856 0.00017 0.00000 0.01140 0.01130 -0.65726 D103 0.05508 0.00019 0.00000 0.00208 0.00211 0.05719 D104 3.01438 -0.00061 0.00000 -0.00677 -0.00668 3.00770 D105 -2.96690 0.00098 0.00000 0.01574 0.01571 -2.95119 D106 -0.00761 0.00018 0.00000 0.00689 0.00692 -0.00068 D107 -2.66071 -0.00023 0.00000 -0.01076 -0.01080 -2.67151 D108 0.09406 0.00035 0.00000 0.00629 0.00627 0.10033 D109 -2.25615 0.00604 0.00000 0.10333 0.10366 -2.15250 D110 1.54493 0.00258 0.00000 0.04699 0.04713 1.59206 D111 2.24659 -0.00479 0.00000 -0.07364 -0.07396 2.17264 D112 -0.10362 0.00090 0.00000 0.02339 0.02343 -0.08019 D113 -2.58572 -0.00257 0.00000 -0.03294 -0.03309 -2.61882 D114 -1.42799 -0.00182 0.00000 -0.03255 -0.03269 -1.46069 D115 2.50498 0.00387 0.00000 0.06449 0.06469 2.56968 D116 0.02288 0.00040 0.00000 0.00815 0.00817 0.03105 D117 -0.69488 0.00179 0.00000 0.02915 0.02895 -0.66593 D118 2.56824 0.00235 0.00000 0.03114 0.03103 2.59927 D119 2.92013 -0.00057 0.00000 -0.00168 -0.00179 2.91834 D120 -0.09993 -0.00001 0.00000 0.00032 0.00030 -0.09964 D121 -1.16591 -0.00147 0.00000 -0.02995 -0.02969 -1.19561 D122 -2.17719 -0.00117 0.00000 -0.01998 -0.02016 -2.19735 D123 -2.93064 -0.00054 0.00000 -0.01856 -0.01838 -2.94902 D124 0.06033 -0.00066 0.00000 -0.01384 -0.01383 0.04650 D125 2.52311 -0.00331 0.00000 -0.06183 -0.06155 2.46157 D126 1.51183 -0.00301 0.00000 -0.05186 -0.05201 1.45982 D127 0.75839 -0.00238 0.00000 -0.05044 -0.05023 0.70816 D128 -2.53383 -0.00250 0.00000 -0.04572 -0.04568 -2.57951 D129 -1.62703 0.00198 0.00000 0.03050 0.03053 -1.59649 D130 -0.58144 0.00120 0.00000 0.01553 0.01568 -0.56576 D131 1.38434 0.00139 0.00000 0.02859 0.02855 1.41289 D132 2.42992 0.00062 0.00000 0.01362 0.01369 2.44362 D133 0.32120 0.00011 0.00000 0.00025 0.00030 0.32149 D134 -1.06143 0.00142 0.00000 0.02484 0.02478 -1.03665 D135 1.51932 -0.00170 0.00000 -0.03337 -0.03327 1.48605 D136 0.13669 -0.00039 0.00000 -0.00878 -0.00878 0.12791 D137 -1.51823 -0.00130 0.00000 -0.03281 -0.03268 -1.55092 D138 -2.90086 0.00001 0.00000 -0.00822 -0.00820 -2.90906 D139 1.04757 -0.00037 0.00000 -0.01010 -0.01018 1.03739 D140 1.36373 -0.00041 0.00000 -0.01255 -0.01246 1.35127 D141 -0.12095 0.00062 0.00000 0.01350 0.01351 -0.10744 D142 2.89521 0.00064 0.00000 0.01847 0.01837 2.91357 Item Value Threshold Converged? Maximum Force 0.008131 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.144189 0.001800 NO RMS Displacement 0.018517 0.001200 NO Predicted change in Energy=-9.559984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097375 -0.326747 -0.375506 2 6 0 -1.639559 -0.655101 -0.466264 3 6 0 -2.153796 1.980246 -0.587634 4 6 0 -3.341109 1.163562 -0.186527 5 1 0 -3.534818 -0.637444 -1.367036 6 1 0 -3.621648 -0.917151 0.421714 7 1 0 -4.203853 1.502197 -0.822880 8 1 0 -3.663592 1.313527 0.882650 9 6 0 -0.952149 0.086879 -1.436136 10 1 0 -0.126836 -0.345943 -2.016316 11 6 0 -1.251916 1.455085 -1.518893 12 1 0 -0.662705 2.117374 -2.167636 13 1 0 -2.257941 3.069480 -0.442105 14 1 0 -1.356338 -1.673272 -0.160150 15 6 0 -0.465842 0.401140 1.066346 16 1 0 0.453869 -0.175655 0.966417 17 6 0 -0.627016 1.789498 0.959557 18 1 0 0.143532 2.551098 0.825588 19 6 0 -1.534680 -0.077707 1.978116 20 6 0 -1.763200 2.178637 1.834759 21 8 0 -1.947329 -1.199270 2.228993 22 8 0 -2.400878 3.212306 1.960601 23 8 0 -2.236617 1.027170 2.508623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497090 0.000000 3 C 2.501510 2.687792 0.000000 4 C 1.521887 2.506204 1.495851 0.000000 5 H 1.127395 2.098501 3.060554 2.162117 0.000000 6 H 1.122052 2.187659 3.401218 2.185870 1.812568 7 H 2.183912 3.369972 2.118161 1.124254 2.306898 8 H 2.143375 3.129181 2.210369 1.126775 2.980596 9 C 2.428583 1.401328 2.397655 2.903084 2.683207 10 H 3.393630 2.187824 3.400125 3.994782 3.481506 11 C 2.808554 2.389807 1.398723 2.494978 3.100546 12 H 3.887553 3.396399 2.176824 3.465313 4.059436 13 H 3.499063 3.775644 1.103837 2.207056 4.028300 14 H 2.211497 1.100269 3.763891 3.462317 2.697274 15 C 3.087673 2.200489 2.842255 3.227714 4.051990 16 H 3.799331 2.581644 3.723291 4.186244 4.644123 17 C 3.516186 3.005708 2.182027 3.011911 4.445042 18 H 4.497565 3.889474 2.756951 3.884888 5.338976 19 C 2.836120 2.513837 3.346871 3.080521 3.937499 20 C 3.597533 3.652406 2.461688 2.757856 4.617405 21 O 2.977805 2.766813 4.252686 3.655180 3.970793 22 O 4.297371 4.628835 2.841218 3.113124 5.213402 23 O 3.300332 3.469361 3.240681 2.915876 4.413275 6 7 8 9 10 6 H 0.000000 7 H 2.782306 0.000000 8 H 2.278189 1.798974 0.000000 9 C 3.403808 3.598998 3.772712 0.000000 10 H 4.299300 4.632708 4.864821 1.097764 0.000000 11 C 3.874157 3.033247 3.406410 1.403102 2.181040 12 H 4.966731 3.837517 4.353818 2.177563 2.525467 13 H 4.301060 2.527437 2.610402 3.404277 4.322599 14 H 2.458031 4.316383 3.915587 2.211253 2.592071 15 C 3.480310 4.330615 3.330436 2.568593 3.189963 16 H 4.178080 5.264137 4.379288 2.796081 3.043504 17 C 4.072229 4.006668 3.074615 2.957020 3.696770 18 H 5.135022 4.766276 4.003627 3.519700 4.067230 19 C 2.735414 4.179253 2.769087 3.467498 4.243755 20 C 3.877426 3.671158 2.294867 3.966359 4.886918 21 O 2.479757 4.658729 3.327514 4.009705 4.697341 22 O 4.572840 3.731347 2.522258 4.837864 5.800713 23 O 3.170786 3.898022 2.182211 4.253836 5.178000 11 12 13 14 15 11 C 0.000000 12 H 1.098482 0.000000 13 H 2.185825 2.535496 0.000000 14 H 3.412287 4.345126 4.835916 0.000000 15 C 2.900375 3.666450 3.550646 2.569136 0.000000 16 H 3.427212 4.040670 4.457438 2.605543 1.090204 17 C 2.577799 3.144538 2.502584 3.711662 1.401756 18 H 2.940257 3.130100 2.764568 4.589836 2.247581 19 C 3.828639 4.771371 4.035513 2.673913 1.484261 20 C 3.468706 4.151386 2.494490 4.356879 2.330899 21 O 4.644981 5.655151 5.045144 2.506382 2.471409 22 O 4.063843 4.611124 2.411188 5.427478 3.527990 23 O 4.168169 5.053033 3.588632 3.897387 2.368062 16 17 18 19 20 16 H 0.000000 17 C 2.242808 0.000000 18 H 2.747968 1.091662 0.000000 19 C 2.233260 2.312525 3.324956 0.000000 20 C 3.348448 1.486042 2.189242 2.272413 0.000000 21 O 2.899592 3.505343 4.517356 1.221116 3.405816 22 O 4.540513 2.484564 2.863472 3.402174 1.221041 23 O 3.326244 2.360416 3.289388 1.412412 1.415660 21 22 23 21 O 0.000000 22 O 4.442943 0.000000 23 O 2.262502 2.258789 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283098 0.603651 -1.385217 2 6 0 -1.615355 0.907967 0.042466 3 6 0 -0.581814 -1.546957 -0.317209 4 6 0 -0.469171 -0.674455 -1.527013 5 1 0 -2.276546 0.453196 -1.896533 6 1 0 -0.768519 1.458807 -1.897971 7 1 0 -0.836471 -1.276520 -2.402544 8 1 0 0.585933 -0.369111 -1.778297 9 6 0 -2.235275 -0.152339 0.717128 10 1 0 -3.005241 0.020521 1.480252 11 6 0 -1.714019 -1.436220 0.496593 12 1 0 -2.069170 -2.291841 1.086886 13 1 0 0.014053 -2.475682 -0.346684 14 1 0 -1.786653 1.968441 0.280466 15 6 0 0.122994 0.634032 1.363548 16 1 0 -0.280028 1.142932 2.239414 17 6 0 0.620238 -0.673962 1.280975 18 1 0 0.758431 -1.396716 2.087360 19 6 0 0.830007 1.419601 0.321413 20 6 0 1.662861 -0.692360 0.222241 21 8 0 0.619196 2.528914 -0.143459 22 8 0 2.258868 -1.595555 -0.343407 23 8 0 1.826938 0.620670 -0.280871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1931824 1.0067297 0.7779487 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 479.3180702171 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) = -0.213254709163E-01 A.U. after 15 cycles Convg = 0.7313D-08 -V/T = 0.9995 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=2.56D-01 Max=4.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.35D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.11D-02 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=4.91D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.89D-04 Max=6.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.03D-04 Max=1.13D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.51D-05 Max=3.58D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.61D-06 Max=7.45D-05 LinEq1: Iter= 8 NonCon= 60 RMS=1.15D-06 Max=1.46D-05 LinEq1: Iter= 9 NonCon= 10 RMS=2.32D-07 Max=2.23D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.17D-08 Max=2.32D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.22D-09 Max=2.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000468939 0.001695852 0.002448143 2 6 0.000003533 0.000088208 -0.024069114 3 6 -0.001154395 0.005063690 -0.019600213 4 6 0.003457297 -0.004596586 0.002277554 5 1 -0.001705599 -0.001981865 0.001268819 6 1 0.002747004 0.000818084 0.000716074 7 1 0.000243677 -0.000774537 -0.000957218 8 1 -0.001452921 0.005656624 -0.004098056 9 6 -0.000169606 -0.000135039 0.000465365 10 1 0.001958783 0.000897226 0.002011547 11 6 -0.001032522 -0.001670113 0.001037154 12 1 0.000535486 0.000009347 0.000375120 13 1 -0.000563814 0.000860803 -0.003750477 14 1 0.002794659 0.000761914 -0.000848003 15 6 -0.001761720 -0.000681157 0.012128746 16 1 -0.000623109 0.000079069 -0.006983242 17 6 -0.001120920 0.001760533 0.015790875 18 1 -0.000099751 -0.002485317 -0.014711924 19 6 -0.000752027 -0.001469432 0.002601424 20 6 -0.000451512 -0.004389935 0.005444291 21 8 -0.002715127 -0.000848482 0.014257591 22 8 -0.000050391 0.002185175 0.012153099 23 8 0.001444035 -0.000844061 0.002042444 ------------------------------------------------------------------- Cartesian Forces: Max 0.024069114 RMS 0.005712458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006687958 RMS 0.001302735 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05562 0.00138 0.00253 0.00529 0.00720 Eigenvalues --- 0.00789 0.00841 0.00952 0.00982 0.01070 Eigenvalues --- 0.01139 0.01404 0.01483 0.01547 0.01670 Eigenvalues --- 0.01921 0.02023 0.02144 0.02167 0.02305 Eigenvalues --- 0.02654 0.02861 0.02935 0.02999 0.03286 Eigenvalues --- 0.03454 0.03772 0.04032 0.04328 0.04556 Eigenvalues --- 0.04772 0.05319 0.05789 0.07088 0.08262 Eigenvalues --- 0.10335 0.10547 0.10671 0.11601 0.14513 Eigenvalues --- 0.18149 0.22793 0.23794 0.24695 0.27237 Eigenvalues --- 0.28187 0.28570 0.29566 0.31970 0.32844 Eigenvalues --- 0.33671 0.33773 0.35873 0.36072 0.36275 Eigenvalues --- 0.37369 0.38132 0.45870 0.48559 0.54914 Eigenvalues --- 0.64844 0.87027 0.88991 Eigenvectors required to have negative eigenvalues: R7 R13 D110 D113 D117 1 0.49603 0.48967 -0.14768 -0.14280 0.13035 R28 D114 A64 R5 R11 1 -0.12649 0.12417 0.12378 -0.12304 -0.12227 RFO step: Lambda0=5.056141144D-05 Lambda=-1.59288984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.01750828 RMS(Int)= 0.00039733 Iteration 2 RMS(Cart)= 0.00032478 RMS(Int)= 0.00021275 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82909 -0.00010 0.00000 -0.00378 -0.00390 2.82519 R2 2.87595 0.00011 0.00000 -0.00029 -0.00030 2.87565 R3 2.13047 0.00009 0.00000 0.00007 0.00007 2.13054 R4 2.12037 0.00006 0.00000 0.00025 0.00044 2.12081 R5 2.64813 -0.00043 0.00000 -0.00359 -0.00360 2.64452 R6 2.07921 0.00015 0.00000 0.00034 0.00022 2.07943 R7 4.15832 0.00057 0.00000 -0.00639 -0.00633 4.15200 R8 4.75046 0.00451 0.00000 0.08239 0.08222 4.83269 R9 5.22852 0.00669 0.00000 0.13297 0.13287 5.36139 R10 2.82675 0.00009 0.00000 -0.00130 -0.00137 2.82538 R11 2.64320 -0.00042 0.00000 -0.00186 -0.00186 2.64134 R12 2.08595 0.00002 0.00000 -0.00039 -0.00048 2.08547 R13 4.12343 0.00076 0.00000 -0.00963 -0.00949 4.11395 R14 4.65192 0.00410 0.00000 0.07316 0.07307 4.72499 R15 5.36912 0.00518 0.00000 0.10451 0.10452 5.47365 R16 2.12453 0.00012 0.00000 0.00075 0.00075 2.12528 R17 2.12930 0.00007 0.00000 -0.00084 -0.00080 2.12850 R18 4.68606 0.00033 0.00000 0.01007 0.01030 4.69636 R19 4.33667 -0.00050 0.00000 -0.01028 -0.01014 4.32653 R20 4.12378 0.00224 0.00000 0.05069 0.05074 4.17452 R21 2.07447 0.00006 0.00000 0.00043 0.00043 2.07490 R22 2.65148 0.00030 0.00000 -0.00027 -0.00028 2.65119 R23 2.07583 0.00007 0.00000 0.00053 0.00053 2.07637 R24 4.71390 0.00307 0.00000 0.06270 0.06260 4.77650 R25 4.55648 0.00464 0.00000 0.10777 0.10781 4.66430 R26 4.73638 0.00475 0.00000 0.11421 0.11416 4.85054 R27 2.06019 0.00007 0.00000 0.00011 0.00011 2.06029 R28 2.64894 -0.00011 0.00000 0.00095 0.00120 2.65013 R29 2.80485 -0.00019 0.00000 -0.00214 -0.00200 2.80285 R30 2.06294 0.00000 0.00000 -0.00067 -0.00067 2.06227 R31 2.80821 -0.00023 0.00000 -0.00263 -0.00226 2.80595 R32 2.30757 0.00050 0.00000 -0.00044 -0.00056 2.30701 R33 2.66907 0.00009 0.00000 0.00091 0.00069 2.66976 R34 2.30743 0.00085 0.00000 -0.00012 -0.00043 2.30700 R35 2.67521 0.00008 0.00000 -0.00116 -0.00134 2.67387 A1 1.95871 -0.00001 0.00000 0.00141 0.00119 1.95990 A2 1.83804 0.00023 0.00000 0.00401 0.00403 1.84207 A3 1.96346 -0.00020 0.00000 -0.00453 -0.00439 1.95907 A4 1.89330 -0.00002 0.00000 0.00085 0.00091 1.89421 A5 1.93073 0.00019 0.00000 0.00088 0.00087 1.93160 A6 1.87399 -0.00021 0.00000 -0.00247 -0.00247 1.87152 A7 1.98614 0.00076 0.00000 0.01318 0.01313 1.99926 A8 2.02278 0.00020 0.00000 0.00272 0.00227 2.02506 A9 1.95185 -0.00116 0.00000 -0.02289 -0.02313 1.92872 A10 1.50204 -0.00080 0.00000 -0.01655 -0.01658 1.48547 A11 1.44624 -0.00083 0.00000 -0.01448 -0.01457 1.43167 A12 2.16068 0.00021 0.00000 0.00014 0.00006 2.16074 A13 1.53703 0.00034 0.00000 0.00924 0.00946 1.54649 A14 2.13046 -0.00016 0.00000 0.00093 0.00093 2.13140 A15 2.55515 -0.00060 0.00000 -0.01062 -0.01048 2.54466 A16 1.68415 -0.00148 0.00000 -0.01839 -0.01844 1.66571 A17 1.50202 -0.00134 0.00000 -0.01621 -0.01617 1.48585 A18 1.01839 -0.00094 0.00000 -0.01986 -0.01994 0.99845 A19 2.07754 0.00014 0.00000 0.00315 0.00295 2.08049 A20 2.01363 -0.00009 0.00000 -0.00063 -0.00079 2.01284 A21 1.89391 -0.00161 0.00000 -0.02407 -0.02421 1.86970 A22 1.47673 -0.00088 0.00000 -0.01304 -0.01303 1.46371 A23 1.49796 -0.00065 0.00000 -0.00768 -0.00779 1.49017 A24 2.11660 0.00070 0.00000 0.00595 0.00607 2.12267 A25 1.55890 -0.00012 0.00000 0.00224 0.00238 1.56128 A26 2.19335 -0.00066 0.00000 -0.00610 -0.00608 2.18728 A27 2.52529 -0.00067 0.00000 -0.01276 -0.01277 2.51252 A28 1.62963 -0.00003 0.00000 0.00161 0.00159 1.63122 A29 1.00370 -0.00066 0.00000 -0.01633 -0.01639 0.98731 A30 1.95435 0.00045 0.00000 0.00542 0.00554 1.95990 A31 1.92578 -0.00013 0.00000 -0.00289 -0.00288 1.92290 A32 1.86920 -0.00008 0.00000 0.00313 0.00301 1.87221 A33 1.86804 -0.00022 0.00000 0.00045 0.00036 1.86840 A34 1.99209 0.00004 0.00000 -0.00486 -0.00491 1.98718 A35 1.85185 -0.00010 0.00000 -0.00178 -0.00167 1.85019 A36 1.83610 0.00191 0.00000 0.03902 0.03914 1.87525 A37 1.77915 0.00098 0.00000 0.02200 0.02200 1.80114 A38 2.09717 0.00082 0.00000 0.01418 0.01395 2.11112 A39 2.12448 -0.00003 0.00000 -0.00106 -0.00105 2.12342 A40 2.04018 0.00019 0.00000 0.00232 0.00225 2.04243 A41 2.11054 -0.00023 0.00000 -0.00268 -0.00267 2.10787 A42 2.05399 0.00031 0.00000 0.00284 0.00282 2.05680 A43 2.10911 -0.00011 0.00000 -0.00120 -0.00120 2.10791 A44 2.10384 -0.00029 0.00000 -0.00260 -0.00258 2.10126 A45 1.70336 -0.00212 0.00000 -0.03544 -0.03602 1.66734 A46 1.94016 -0.00066 0.00000 -0.01042 -0.01055 1.92961 A47 2.23195 -0.00007 0.00000 -0.00313 -0.00409 2.22786 A48 2.08647 0.00082 0.00000 0.01333 0.01380 2.10026 A49 1.85827 0.00020 0.00000 0.00206 0.00218 1.86045 A50 1.79369 0.00083 0.00000 0.01308 0.01309 1.80678 A51 1.92398 -0.00321 0.00000 -0.06122 -0.06194 1.86203 A52 2.23849 -0.00061 0.00000 -0.00713 -0.00854 2.22995 A53 1.87801 0.00004 0.00000 -0.00037 -0.00079 1.87722 A54 2.01447 0.00178 0.00000 0.02865 0.02971 2.04418 A55 2.12253 -0.00016 0.00000 -0.00046 -0.00049 2.12204 A56 2.29945 0.00052 0.00000 0.00820 0.00846 2.30791 A57 1.91372 -0.00025 0.00000 -0.00287 -0.00285 1.91087 A58 2.06392 -0.00030 0.00000 -0.00510 -0.00538 2.05854 A59 0.96424 -0.00044 0.00000 -0.01064 -0.01076 0.95348 A60 1.92815 0.00078 0.00000 0.01375 0.01372 1.94187 A61 1.15020 -0.00061 0.00000 -0.01461 -0.01471 1.13549 A62 1.86511 -0.00145 0.00000 -0.03275 -0.03295 1.83216 A63 1.50015 0.00040 0.00000 0.01551 0.01578 1.51593 A64 1.27405 -0.00068 0.00000 -0.02120 -0.02115 1.25290 A65 2.28979 0.00047 0.00000 0.00870 0.00869 2.29848 A66 2.32084 0.00052 0.00000 0.00521 0.00550 2.32634 A67 1.89973 -0.00013 0.00000 -0.00042 -0.00021 1.89952 A68 2.05427 -0.00038 0.00000 -0.00380 -0.00434 2.04993 A69 0.85365 -0.00087 0.00000 -0.01821 -0.01825 0.83541 A70 1.03096 -0.00071 0.00000 -0.01719 -0.01732 1.01364 A71 1.54473 -0.00090 0.00000 -0.02462 -0.02483 1.51990 A72 1.46880 -0.00133 0.00000 -0.02693 -0.02688 1.44192 A73 1.71911 -0.00047 0.00000 -0.00983 -0.00977 1.70934 A74 1.86637 0.00018 0.00000 0.00293 0.00290 1.86927 D1 -0.92962 0.00144 0.00000 0.02592 0.02602 -0.90361 D2 2.68559 -0.00088 0.00000 -0.00497 -0.00508 2.68052 D3 0.77853 0.00162 0.00000 0.03157 0.03146 0.81000 D4 1.22503 0.00104 0.00000 0.02171 0.02165 1.24668 D5 1.68077 0.00056 0.00000 0.01026 0.01037 1.69114 D6 1.12690 0.00156 0.00000 0.03010 0.03020 1.15711 D7 -1.54107 -0.00076 0.00000 -0.00078 -0.00089 -1.54196 D8 2.83506 0.00174 0.00000 0.03576 0.03565 2.87071 D9 -3.00163 0.00115 0.00000 0.02590 0.02584 -2.97579 D10 -2.54589 0.00067 0.00000 0.01444 0.01456 -2.53133 D11 -3.12045 0.00135 0.00000 0.02722 0.02739 -3.09305 D12 0.49477 -0.00098 0.00000 -0.00367 -0.00370 0.49107 D13 -1.41229 0.00153 0.00000 0.03287 0.03284 -1.37945 D14 -0.96580 0.00094 0.00000 0.02301 0.02303 -0.94276 D15 -0.51005 0.00046 0.00000 0.01156 0.01175 -0.49831 D16 0.33409 -0.00032 0.00000 -0.01281 -0.01287 0.32122 D17 2.41287 -0.00039 0.00000 -0.01066 -0.01074 2.40213 D18 -1.86220 -0.00062 0.00000 -0.01253 -0.01253 -1.87474 D19 -1.68932 -0.00059 0.00000 -0.01903 -0.01904 -1.70837 D20 0.38946 -0.00066 0.00000 -0.01688 -0.01692 0.37254 D21 2.39757 -0.00089 0.00000 -0.01875 -0.01871 2.37886 D22 2.54269 -0.00044 0.00000 -0.01704 -0.01709 2.52560 D23 -1.66171 -0.00051 0.00000 -0.01490 -0.01497 -1.67668 D24 0.34640 -0.00074 0.00000 -0.01676 -0.01676 0.32965 D25 0.59453 0.00054 0.00000 0.00772 0.00759 0.60212 D26 -1.61143 0.00055 0.00000 0.00865 0.00872 -1.60272 D27 2.60877 0.00059 0.00000 0.00861 0.00860 2.61737 D28 -2.53277 -0.00188 0.00000 -0.03078 -0.03083 -2.56360 D29 0.74318 -0.00123 0.00000 -0.01875 -0.01884 0.72434 D30 0.09243 0.00067 0.00000 0.00413 0.00411 0.09654 D31 -2.91481 0.00132 0.00000 0.01616 0.01611 -2.89871 D32 1.77705 -0.00088 0.00000 -0.01181 -0.01175 1.76530 D33 -1.23019 -0.00023 0.00000 0.00021 0.00025 -1.22995 D34 1.99082 -0.00130 0.00000 -0.01915 -0.01908 1.97174 D35 -1.01642 -0.00064 0.00000 -0.00712 -0.00709 -1.02350 D36 1.74797 -0.00079 0.00000 -0.01155 -0.01161 1.73635 D37 -1.25927 -0.00014 0.00000 0.00048 0.00038 -1.25889 D38 2.90235 0.00062 0.00000 0.01033 0.01020 2.91255 D39 -1.01214 -0.00133 0.00000 -0.02412 -0.02384 -1.03598 D40 -1.37506 0.00141 0.00000 0.02520 0.02484 -1.35022 D41 0.99363 -0.00053 0.00000 -0.00925 -0.00919 0.98444 D42 0.78570 0.00161 0.00000 0.02574 0.02526 0.81096 D43 -3.12880 -0.00033 0.00000 -0.00871 -0.00877 -3.13757 D44 1.74763 0.00144 0.00000 0.02484 0.02439 1.77202 D45 -2.16686 -0.00050 0.00000 -0.00961 -0.00964 -2.17651 D46 -0.71366 -0.00079 0.00000 -0.01562 -0.01559 -0.72926 D47 1.30621 -0.00044 0.00000 -0.01053 -0.01056 1.29564 D48 -2.74404 -0.00123 0.00000 -0.02199 -0.02197 -2.76601 D49 0.27423 -0.00001 0.00000 -0.00139 -0.00148 0.27275 D50 2.42305 -0.00042 0.00000 -0.00883 -0.00869 2.41436 D51 2.38891 -0.00034 0.00000 -0.00895 -0.00898 2.37993 D52 0.43518 -0.00107 0.00000 -0.00812 -0.00813 0.42705 D53 -1.67734 -0.00104 0.00000 -0.00809 -0.00815 -1.68549 D54 2.56250 -0.00079 0.00000 -0.00340 -0.00353 2.55897 D55 -3.10823 0.00101 0.00000 0.01470 0.01471 -3.09352 D56 1.06244 0.00104 0.00000 0.01472 0.01468 1.07713 D57 -0.98090 0.00128 0.00000 0.01941 0.01931 -0.96159 D58 -1.30800 0.00002 0.00000 0.00273 0.00272 -1.30528 D59 2.86267 0.00005 0.00000 0.00276 0.00270 2.86537 D60 0.81933 0.00029 0.00000 0.00745 0.00732 0.82665 D61 -1.80121 0.00022 0.00000 0.00636 0.00633 -1.79488 D62 2.36946 0.00025 0.00000 0.00638 0.00631 2.37577 D63 0.32612 0.00050 0.00000 0.01107 0.01093 0.33705 D64 -2.24471 0.00051 0.00000 0.01631 0.01624 -2.22847 D65 1.92596 0.00054 0.00000 0.01634 0.01622 1.94218 D66 -0.11738 0.00079 0.00000 0.02103 0.02084 -0.09654 D67 -0.67569 0.00126 0.00000 0.01551 0.01555 -0.66014 D68 2.65760 0.00183 0.00000 0.02136 0.02135 2.67895 D69 2.89212 -0.00075 0.00000 -0.00709 -0.00709 2.88503 D70 -0.05778 -0.00018 0.00000 -0.00124 -0.00129 -0.05907 D71 1.25972 -0.00065 0.00000 -0.01048 -0.01058 1.24913 D72 -1.69018 -0.00008 0.00000 -0.00463 -0.00478 -1.69496 D73 1.16456 -0.00040 0.00000 -0.00534 -0.00534 1.15921 D74 -1.78534 0.00017 0.00000 0.00051 0.00046 -1.78488 D75 1.58917 -0.00136 0.00000 -0.02117 -0.02079 1.56838 D76 -1.36073 -0.00079 0.00000 -0.01532 -0.01498 -1.37571 D77 0.94712 -0.00012 0.00000 -0.00004 -0.00007 0.94705 D78 -2.90165 -0.00274 0.00000 -0.04634 -0.04584 -2.94749 D79 -1.15639 0.00008 0.00000 0.00015 0.00020 -1.15619 D80 1.27802 -0.00255 0.00000 -0.04615 -0.04557 1.23246 D81 3.00992 -0.00062 0.00000 -0.00598 -0.00607 3.00385 D82 -0.83885 -0.00324 0.00000 -0.05228 -0.05184 -0.89069 D83 2.20877 -0.00009 0.00000 -0.00049 -0.00024 2.20853 D84 -1.64000 -0.00271 0.00000 -0.04680 -0.04601 -1.68601 D85 -0.17561 -0.00034 0.00000 -0.00786 -0.00789 -0.18350 D86 0.53091 -0.00027 0.00000 -0.00121 -0.00128 0.52963 D87 -2.30779 0.00040 0.00000 0.00047 0.00047 -2.30732 D88 -1.60127 0.00047 0.00000 0.00712 0.00708 -1.59419 D89 1.81625 -0.00042 0.00000 -0.01421 -0.01443 1.80182 D90 1.21431 -0.00066 0.00000 -0.02035 -0.02051 1.19380 D91 -0.35725 -0.00097 0.00000 -0.02025 -0.02050 -0.37775 D92 -0.95919 -0.00120 0.00000 -0.02639 -0.02658 -0.98577 D93 -2.40991 -0.00066 0.00000 -0.01692 -0.01712 -2.42703 D94 -3.01185 -0.00089 0.00000 -0.02306 -0.02320 -3.03505 D95 -0.38064 -0.00013 0.00000 -0.00096 -0.00107 -0.38172 D96 -0.83895 0.00044 0.00000 0.00903 0.00863 -0.83032 D97 0.62854 -0.00060 0.00000 -0.00823 -0.00824 0.62030 D98 0.23827 0.00049 0.00000 0.01157 0.01169 0.24995 D99 0.70991 0.00029 0.00000 0.00860 0.00886 0.71877 D100 -0.37126 0.00053 0.00000 0.02150 0.02128 -0.34998 D101 1.96466 0.00094 0.00000 0.02618 0.02620 1.99086 D102 -0.65726 0.00034 0.00000 0.01486 0.01478 -0.64248 D103 0.05719 0.00015 0.00000 0.00140 0.00142 0.05861 D104 3.00770 -0.00040 0.00000 -0.00427 -0.00421 3.00349 D105 -2.95119 0.00078 0.00000 0.01319 0.01317 -2.93802 D106 -0.00068 0.00023 0.00000 0.00752 0.00754 0.00686 D107 -2.67151 -0.00032 0.00000 -0.01315 -0.01316 -2.68467 D108 0.10033 0.00029 0.00000 0.00555 0.00554 0.10586 D109 -2.15250 0.00493 0.00000 0.09314 0.09332 -2.05918 D110 1.59206 0.00211 0.00000 0.04502 0.04515 1.63721 D111 2.17264 -0.00376 0.00000 -0.06306 -0.06326 2.10938 D112 -0.08019 0.00088 0.00000 0.02453 0.02453 -0.05566 D113 -2.61882 -0.00194 0.00000 -0.02360 -0.02365 -2.64246 D114 -1.46069 -0.00148 0.00000 -0.03256 -0.03271 -1.49339 D115 2.56968 0.00316 0.00000 0.05502 0.05508 2.62475 D116 0.03105 0.00034 0.00000 0.00690 0.00690 0.03795 D117 -0.66593 0.00144 0.00000 0.02545 0.02528 -0.64066 D118 2.59927 0.00175 0.00000 0.02370 0.02358 2.62286 D119 2.91834 -0.00033 0.00000 0.00319 0.00313 2.92147 D120 -0.09964 -0.00002 0.00000 0.00145 0.00143 -0.09820 D121 -1.19561 -0.00122 0.00000 -0.02890 -0.02864 -1.22424 D122 -2.19735 -0.00092 0.00000 -0.01807 -0.01826 -2.21561 D123 -2.94902 -0.00059 0.00000 -0.02101 -0.02089 -2.96991 D124 0.04650 -0.00053 0.00000 -0.01286 -0.01284 0.03366 D125 2.46157 -0.00278 0.00000 -0.05761 -0.05735 2.40422 D126 1.45982 -0.00249 0.00000 -0.04678 -0.04696 1.41286 D127 0.70816 -0.00215 0.00000 -0.04972 -0.04960 0.65856 D128 -2.57951 -0.00210 0.00000 -0.04156 -0.04155 -2.62106 D129 -1.59649 0.00151 0.00000 0.02662 0.02659 -1.56990 D130 -0.56576 0.00085 0.00000 0.01105 0.01125 -0.55452 D131 1.41289 0.00119 0.00000 0.02871 0.02865 1.44154 D132 2.44362 0.00053 0.00000 0.01314 0.01331 2.45692 D133 0.32149 0.00004 0.00000 -0.00083 -0.00077 0.32073 D134 -1.03665 0.00115 0.00000 0.02310 0.02305 -1.01360 D135 1.48605 -0.00140 0.00000 -0.03324 -0.03312 1.45293 D136 0.12791 -0.00030 0.00000 -0.00931 -0.00931 0.11860 D137 -1.55092 -0.00121 0.00000 -0.03577 -0.03564 -1.58655 D138 -2.90906 -0.00011 0.00000 -0.01184 -0.01182 -2.92088 D139 1.03739 -0.00035 0.00000 -0.01051 -0.01058 1.02681 D140 1.35127 -0.00042 0.00000 -0.01354 -0.01348 1.33780 D141 -0.10744 0.00049 0.00000 0.01332 0.01332 -0.09412 D142 2.91357 0.00062 0.00000 0.02086 0.02080 2.93437 Item Value Threshold Converged? Maximum Force 0.006688 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.125929 0.001800 NO RMS Displacement 0.017621 0.001200 NO Predicted change in Energy=-7.323522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089656 -0.324675 -0.376038 2 6 0 -1.635139 -0.652277 -0.486293 3 6 0 -2.152568 1.987459 -0.606605 4 6 0 -3.333584 1.166770 -0.197866 5 1 0 -3.547203 -0.648217 -1.354340 6 1 0 -3.596322 -0.908937 0.437259 7 1 0 -4.200462 1.496708 -0.833869 8 1 0 -3.652792 1.328136 0.870187 9 6 0 -0.942121 0.094236 -1.445890 10 1 0 -0.102961 -0.331579 -2.011645 11 6 0 -1.243263 1.461967 -1.528937 12 1 0 -0.644679 2.125137 -2.168614 13 1 0 -2.257743 3.075262 -0.453242 14 1 0 -1.343023 -1.665095 -0.170508 15 6 0 -0.490984 0.390151 1.073094 16 1 0 0.423964 -0.186536 0.935359 17 6 0 -0.653968 1.778323 0.958584 18 1 0 0.114265 2.527263 0.758949 19 6 0 -1.542369 -0.084355 2.005471 20 6 0 -1.768001 2.174121 1.856939 21 8 0 -1.953482 -1.200844 2.279031 22 8 0 -2.393762 3.211495 2.007480 23 8 0 -2.235943 1.025393 2.537774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495025 0.000000 3 C 2.505445 2.692659 0.000000 4 C 1.521727 2.505362 1.495124 0.000000 5 H 1.127432 2.099883 3.074231 2.162693 0.000000 6 H 1.122285 2.182902 3.400468 2.186544 1.811136 7 H 2.181957 3.364495 2.118101 1.124649 2.301812 8 H 2.145224 3.135761 2.205968 1.126353 2.977523 9 C 2.435565 1.399422 2.398723 2.902928 2.710363 10 H 3.405232 2.185661 3.398965 3.996470 3.520669 11 C 2.816102 2.389707 1.397738 2.495663 3.129137 12 H 3.897797 3.394885 2.175445 3.468794 4.096240 13 H 3.501087 3.779322 1.103585 2.205673 4.042150 14 H 2.211266 1.100388 3.766523 3.461581 2.700723 15 C 3.060074 2.197142 2.851954 3.209182 4.038702 16 H 3.752914 2.545174 3.707077 4.151482 4.607172 17 C 3.483732 2.993022 2.177006 2.981898 4.428150 18 H 4.436987 3.836733 2.700863 3.828067 5.287344 19 C 2.850164 2.557348 3.389350 3.102976 3.952926 20 C 3.602352 3.673815 2.500357 2.772730 4.630709 21 O 3.017939 2.837126 4.304858 3.693954 4.005837 22 O 4.320870 4.660809 2.896529 3.150827 5.246868 23 O 3.322922 3.510060 3.289323 2.951022 4.434965 6 7 8 9 10 6 H 0.000000 7 H 2.787092 0.000000 8 H 2.279279 1.797823 0.000000 9 C 3.405493 3.599761 3.772859 0.000000 10 H 4.305118 4.638890 4.864248 1.097992 0.000000 11 C 3.876080 3.037985 3.402872 1.402951 2.179473 12 H 4.970752 3.849683 4.349514 2.176089 2.520625 13 H 4.296351 2.531969 2.598091 3.406278 4.321837 14 H 2.453265 4.313004 3.921418 2.209653 2.589557 15 C 3.425645 4.315229 3.304243 2.576115 3.191718 16 H 4.114932 5.229607 4.349531 2.759595 2.997251 17 C 4.018780 3.983693 3.033715 2.949691 3.684773 18 H 5.067486 4.713383 3.954870 3.449186 3.987023 19 C 2.712554 4.198460 2.781706 3.507718 4.274369 20 C 3.855321 3.690014 2.289499 3.989571 4.900697 21 O 2.485208 4.692105 3.356819 4.071255 4.752888 22 O 4.570525 3.778613 2.534882 4.873431 5.827049 23 O 3.162977 3.930579 2.209063 4.290758 5.204632 11 12 13 14 15 11 C 0.000000 12 H 1.098765 0.000000 13 H 2.188381 2.539137 0.000000 14 H 3.410836 4.341195 4.836077 0.000000 15 C 2.912949 3.680009 3.558224 2.548834 0.000000 16 H 3.401464 4.015031 4.445120 2.555645 1.090261 17 C 2.575870 3.146385 2.499479 3.688736 1.402390 18 H 2.865686 3.050955 2.719583 4.534694 2.243270 19 C 3.869446 4.807358 4.066966 2.696917 1.483204 20 C 3.499524 4.179633 2.527616 4.362423 2.329750 21 O 4.700595 5.705845 5.083599 2.566794 2.474763 22 O 4.109834 4.656096 2.468241 5.443236 3.528969 23 O 4.208818 5.088384 3.626103 3.920564 2.365101 16 17 18 19 20 16 H 0.000000 17 C 2.241238 0.000000 18 H 2.737104 1.091306 0.000000 19 C 2.240992 2.314044 3.334487 0.000000 20 C 3.350630 1.484846 2.207537 2.274574 0.000000 21 O 2.913164 3.508240 4.526037 1.220818 3.406310 22 O 4.542647 2.486171 2.883956 3.404042 1.220813 23 O 3.333408 2.358684 3.308068 1.412774 1.414950 21 22 23 21 O 0.000000 22 O 4.442558 0.000000 23 O 2.258951 2.255031 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247582 0.668988 -1.383866 2 6 0 -1.589872 0.980347 0.037750 3 6 0 -0.685318 -1.530039 -0.323019 4 6 0 -0.512580 -0.656099 -1.523763 5 1 0 -2.235135 0.589494 -1.921939 6 1 0 -0.668435 1.496812 -1.872558 7 1 0 -0.908614 -1.227889 -2.407532 8 1 0 0.562027 -0.418707 -1.763632 9 6 0 -2.259939 -0.046217 0.712701 10 1 0 -3.009678 0.166068 1.486272 11 6 0 -1.807722 -1.355743 0.491538 12 1 0 -2.204564 -2.189032 1.087719 13 1 0 -0.133530 -2.485361 -0.351109 14 1 0 -1.694975 2.047062 0.286597 15 6 0 0.144447 0.632395 1.341014 16 1 0 -0.270853 1.146527 2.208115 17 6 0 0.563730 -0.703191 1.256714 18 1 0 0.592023 -1.446505 2.055233 19 6 0 0.919039 1.384576 0.324094 20 6 0 1.632913 -0.772963 0.228732 21 8 0 0.794334 2.508237 -0.136590 22 8 0 2.206222 -1.699947 -0.321178 23 8 0 1.878073 0.530361 -0.264549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1944346 0.9949568 0.7659088 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 478.4201689614 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) = -0.286596633310E-01 A.U. after 15 cycles Convg = 0.7353D-08 -V/T = 0.9994 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=2.57D-01 Max=4.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.28D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.07D-02 Max=1.32D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-03 Max=4.90D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.87D-04 Max=5.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.23D-05 Max=1.12D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.32D-05 Max=3.53D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.43D-06 Max=7.83D-05 LinEq1: Iter= 8 NonCon= 56 RMS=1.12D-06 Max=1.49D-05 LinEq1: Iter= 9 NonCon= 10 RMS=2.24D-07 Max=2.19D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.06D-08 Max=2.11D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.11D-09 Max=2.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000370089 0.001326494 0.001648165 2 6 0.000328017 0.000054059 -0.018696479 3 6 -0.000767120 0.003384958 -0.014646169 4 6 0.002231184 -0.003869681 0.001484470 5 1 -0.001439038 -0.001752840 0.001198126 6 1 0.002423885 0.000972641 0.000705013 7 1 0.000245608 -0.000795391 -0.000880631 8 1 -0.001192339 0.005285542 -0.003635254 9 6 -0.000201285 -0.000080246 0.000288779 10 1 0.001478754 0.000705408 0.001592884 11 6 -0.000641804 -0.000919304 0.000742235 12 1 0.000283666 -0.000008252 0.000177611 13 1 -0.000448984 0.000731309 -0.003765311 14 1 0.002170776 0.000353658 -0.001685844 15 6 -0.001332961 -0.000460544 0.008839438 16 1 -0.000621411 0.000100397 -0.005000310 17 6 0.000195658 0.001272570 0.012472753 18 1 -0.000989404 -0.001997600 -0.011357895 19 6 -0.001018915 -0.001029439 0.001735081 20 6 -0.000615700 -0.003621514 0.004319842 21 8 -0.001944089 -0.000779298 0.012221912 22 8 0.000281179 0.002063019 0.010335193 23 8 0.001204234 -0.000935948 0.001906391 ------------------------------------------------------------------- Cartesian Forces: Max 0.018696479 RMS 0.004497438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005489839 RMS 0.001044878 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05377 0.00130 0.00234 0.00475 0.00641 Eigenvalues --- 0.00756 0.00825 0.00869 0.00956 0.01062 Eigenvalues --- 0.01148 0.01390 0.01446 0.01528 0.01713 Eigenvalues --- 0.01870 0.02029 0.02132 0.02177 0.02318 Eigenvalues --- 0.02629 0.02847 0.02932 0.03048 0.03269 Eigenvalues --- 0.03451 0.03774 0.04041 0.04346 0.04506 Eigenvalues --- 0.04823 0.05324 0.05801 0.07063 0.08323 Eigenvalues --- 0.10267 0.10549 0.10700 0.11617 0.14693 Eigenvalues --- 0.18318 0.22776 0.23853 0.24855 0.27266 Eigenvalues --- 0.28202 0.28678 0.29777 0.32050 0.32939 Eigenvalues --- 0.33719 0.33928 0.35918 0.36080 0.36291 Eigenvalues --- 0.37419 0.38157 0.46028 0.48914 0.55085 Eigenvalues --- 0.64913 0.87714 0.89590 Eigenvectors required to have negative eigenvalues: R7 R13 D113 D110 D117 1 0.49295 0.49048 -0.14925 -0.14512 0.13472 R28 D114 A64 R11 R5 1 -0.12685 0.12299 0.12133 -0.12102 -0.12094 RFO step: Lambda0=4.807602220D-05 Lambda=-1.25043257D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.01659528 RMS(Int)= 0.00030161 Iteration 2 RMS(Cart)= 0.00024869 RMS(Int)= 0.00016578 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82519 -0.00002 0.00000 -0.00290 -0.00301 2.82218 R2 2.87565 0.00010 0.00000 -0.00018 -0.00017 2.87548 R3 2.13054 0.00005 0.00000 -0.00008 -0.00008 2.13046 R4 2.12081 0.00002 0.00000 0.00025 0.00042 2.12123 R5 2.64452 -0.00031 0.00000 -0.00258 -0.00260 2.64193 R6 2.07943 0.00014 0.00000 0.00037 0.00023 2.07966 R7 4.15200 0.00053 0.00000 -0.00634 -0.00623 4.14577 R8 4.83269 0.00366 0.00000 0.07949 0.07935 4.91204 R9 5.36139 0.00549 0.00000 0.13177 0.13166 5.49305 R10 2.82538 0.00008 0.00000 -0.00126 -0.00136 2.82402 R11 2.64134 -0.00030 0.00000 -0.00121 -0.00123 2.64011 R12 2.08547 0.00001 0.00000 -0.00030 -0.00040 2.08507 R13 4.11395 0.00060 0.00000 -0.00925 -0.00911 4.10484 R14 4.72499 0.00327 0.00000 0.06942 0.06933 4.79432 R15 5.47365 0.00435 0.00000 0.10457 0.10452 5.57816 R16 2.12528 0.00008 0.00000 0.00052 0.00052 2.12579 R17 2.12850 0.00004 0.00000 -0.00076 -0.00075 2.12775 R18 4.69636 0.00038 0.00000 0.01379 0.01402 4.71038 R19 4.32653 -0.00031 0.00000 -0.00594 -0.00579 4.32074 R20 4.17452 0.00197 0.00000 0.05394 0.05395 4.22847 R21 2.07490 0.00004 0.00000 0.00038 0.00038 2.07528 R22 2.65119 0.00027 0.00000 -0.00075 -0.00079 2.65041 R23 2.07637 0.00005 0.00000 0.00040 0.00040 2.07676 R24 4.77650 0.00258 0.00000 0.06460 0.06452 4.84103 R25 4.66430 0.00401 0.00000 0.11226 0.11229 4.77659 R26 4.85054 0.00420 0.00000 0.12348 0.12343 4.97397 R27 2.06029 0.00006 0.00000 0.00031 0.00031 2.06060 R28 2.65013 -0.00013 0.00000 0.00129 0.00151 2.65165 R29 2.80285 -0.00014 0.00000 -0.00118 -0.00101 2.80184 R30 2.06227 0.00001 0.00000 -0.00030 -0.00030 2.06197 R31 2.80595 -0.00019 0.00000 -0.00169 -0.00133 2.80462 R32 2.30701 0.00042 0.00000 -0.00035 -0.00043 2.30658 R33 2.66976 0.00009 0.00000 0.00049 0.00030 2.67006 R34 2.30700 0.00070 0.00000 -0.00011 -0.00032 2.30668 R35 2.67387 0.00007 0.00000 -0.00117 -0.00132 2.67254 A1 1.95990 0.00002 0.00000 0.00178 0.00154 1.96144 A2 1.84207 0.00019 0.00000 0.00375 0.00378 1.84585 A3 1.95907 -0.00020 0.00000 -0.00466 -0.00454 1.95453 A4 1.89421 -0.00001 0.00000 0.00087 0.00093 1.89514 A5 1.93160 0.00013 0.00000 0.00030 0.00033 1.93193 A6 1.87152 -0.00014 0.00000 -0.00188 -0.00188 1.86963 A7 1.99926 0.00058 0.00000 0.01184 0.01181 2.01108 A8 2.02506 0.00011 0.00000 0.00140 0.00112 2.02618 A9 1.92872 -0.00099 0.00000 -0.02305 -0.02326 1.90546 A10 1.48547 -0.00067 0.00000 -0.01659 -0.01661 1.46885 A11 1.43167 -0.00065 0.00000 -0.01340 -0.01350 1.41817 A12 2.16074 0.00010 0.00000 -0.00190 -0.00192 2.15882 A13 1.54649 0.00032 0.00000 0.01014 0.01035 1.55684 A14 2.13140 -0.00010 0.00000 0.00167 0.00168 2.13308 A15 2.54466 -0.00046 0.00000 -0.00983 -0.00970 2.53496 A16 1.66571 -0.00102 0.00000 -0.01217 -0.01221 1.65351 A17 1.48585 -0.00091 0.00000 -0.00964 -0.00961 1.47624 A18 0.99845 -0.00078 0.00000 -0.01995 -0.02003 0.97843 A19 2.08049 0.00010 0.00000 0.00285 0.00274 2.08323 A20 2.01284 -0.00006 0.00000 -0.00032 -0.00040 2.01244 A21 1.86970 -0.00122 0.00000 -0.02113 -0.02127 1.84843 A22 1.46371 -0.00063 0.00000 -0.01079 -0.01080 1.45291 A23 1.49017 -0.00043 0.00000 -0.00543 -0.00554 1.48463 A24 2.12267 0.00045 0.00000 0.00285 0.00294 2.12561 A25 1.56128 -0.00002 0.00000 0.00402 0.00416 1.56544 A26 2.18728 -0.00045 0.00000 -0.00404 -0.00401 2.18326 A27 2.51252 -0.00054 0.00000 -0.01204 -0.01201 2.50052 A28 1.63122 0.00000 0.00000 0.00313 0.00312 1.63433 A29 0.98731 -0.00057 0.00000 -0.01658 -0.01661 0.97069 A30 1.95990 0.00031 0.00000 0.00432 0.00441 1.96431 A31 1.92290 -0.00012 0.00000 -0.00269 -0.00267 1.92023 A32 1.87221 0.00003 0.00000 0.00438 0.00430 1.87650 A33 1.86840 -0.00010 0.00000 0.00127 0.00119 1.86959 A34 1.98718 -0.00009 0.00000 -0.00661 -0.00667 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D53 -1.68549 -0.00067 0.00000 -0.00318 -0.00324 -1.68873 D54 2.55897 -0.00048 0.00000 0.00112 0.00099 2.55997 D55 -3.09352 0.00073 0.00000 0.01205 0.01207 -3.08146 D56 1.07713 0.00075 0.00000 0.01193 0.01190 1.08903 D57 -0.96159 0.00094 0.00000 0.01622 0.01613 -0.94547 D58 -1.30528 0.00004 0.00000 0.00394 0.00391 -1.30136 D59 2.86537 0.00006 0.00000 0.00382 0.00375 2.86912 D60 0.82665 0.00025 0.00000 0.00812 0.00798 0.83463 D61 -1.79488 0.00020 0.00000 0.00759 0.00756 -1.78732 D62 2.37577 0.00023 0.00000 0.00747 0.00740 2.38317 D63 0.33705 0.00042 0.00000 0.01176 0.01163 0.34868 D64 -2.22847 0.00045 0.00000 0.01752 0.01745 -2.21102 D65 1.94218 0.00047 0.00000 0.01740 0.01729 1.95947 D66 -0.09654 0.00066 0.00000 0.02169 0.02151 -0.07503 D67 -0.66014 0.00089 0.00000 0.01221 0.01225 -0.64789 D68 2.67895 0.00126 0.00000 0.01515 0.01516 2.69411 D69 2.88503 -0.00051 0.00000 -0.00317 -0.00315 2.88187 D70 -0.05907 -0.00014 0.00000 -0.00023 -0.00025 -0.05932 D71 1.24913 -0.00051 0.00000 -0.00941 -0.00949 1.23964 D72 -1.69496 -0.00014 0.00000 -0.00647 -0.00659 -1.70155 D73 1.15921 -0.00027 0.00000 -0.00390 -0.00390 1.15531 D74 -1.78488 0.00010 0.00000 -0.00096 -0.00100 -1.78588 D75 1.56838 -0.00090 0.00000 -0.01621 -0.01593 1.55245 D76 -1.37571 -0.00053 0.00000 -0.01327 -0.01302 -1.38874 D77 0.94705 -0.00004 0.00000 0.00120 0.00118 0.94823 D78 -2.94749 -0.00200 0.00000 -0.03588 -0.03555 -2.98304 D79 -1.15619 0.00007 0.00000 0.00037 0.00041 -1.15578 D80 1.23246 -0.00189 0.00000 -0.03671 -0.03631 1.19614 D81 3.00385 -0.00038 0.00000 -0.00283 -0.00291 3.00094 D82 -0.89069 -0.00234 0.00000 -0.03991 -0.03963 -0.93032 D83 2.20853 0.00005 0.00000 0.00194 0.00219 2.21072 D84 -1.68601 -0.00191 0.00000 -0.03514 -0.03454 -1.72055 D85 -0.18350 -0.00030 0.00000 -0.00845 -0.00848 -0.19198 D86 0.52963 -0.00017 0.00000 -0.00006 -0.00011 0.52952 D87 -2.30732 0.00020 0.00000 -0.00253 -0.00254 -2.30985 D88 -1.59419 0.00033 0.00000 0.00586 0.00584 -1.58835 D89 1.80182 -0.00046 0.00000 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-0.01507 -2.69974 D108 0.10586 0.00022 0.00000 0.00482 0.00482 0.11068 D109 -2.05918 0.00387 0.00000 0.08059 0.08072 -1.97846 D110 1.63721 0.00169 0.00000 0.04241 0.04253 1.67974 D111 2.10938 -0.00284 0.00000 -0.05135 -0.05149 2.05789 D112 -0.05566 0.00081 0.00000 0.02442 0.02441 -0.03125 D113 -2.64246 -0.00136 0.00000 -0.01376 -0.01378 -2.65624 D114 -1.49339 -0.00122 0.00000 -0.03250 -0.03264 -1.52603 D115 2.62475 0.00243 0.00000 0.04327 0.04327 2.66802 D116 0.03795 0.00026 0.00000 0.00509 0.00508 0.04303 D117 -0.64066 0.00112 0.00000 0.02142 0.02127 -0.61938 D118 2.62286 0.00123 0.00000 0.01607 0.01593 2.63878 D119 2.92147 -0.00012 0.00000 0.00846 0.00845 2.92992 D120 -0.09820 -0.00001 0.00000 0.00311 0.00310 -0.09510 D121 -1.22424 -0.00098 0.00000 -0.02738 -0.02713 -1.25137 D122 -2.21561 -0.00070 0.00000 -0.01585 -0.01604 -2.23165 D123 -2.96991 -0.00060 0.00000 -0.02297 -0.02290 -2.99281 D124 0.03366 -0.00041 0.00000 -0.01150 -0.01148 0.02218 D125 2.40422 -0.00226 0.00000 -0.05134 -0.05108 2.35315 D126 1.41286 -0.00198 0.00000 -0.03981 -0.03999 1.37287 D127 0.65856 -0.00187 0.00000 -0.04692 -0.04685 0.61171 D128 -2.62106 -0.00168 0.00000 -0.03545 -0.03543 -2.65649 D129 -1.56990 0.00112 0.00000 0.02227 0.02219 -1.54771 D130 -0.55452 0.00056 0.00000 0.00659 0.00682 -0.54769 D131 1.44154 0.00100 0.00000 0.02821 0.02813 1.46967 D132 2.45692 0.00045 0.00000 0.01253 0.01277 2.46969 D133 0.32073 0.00000 0.00000 -0.00173 -0.00165 0.31907 D134 -1.01360 0.00090 0.00000 0.02098 0.02093 -0.99267 D135 1.45293 -0.00115 0.00000 -0.03284 -0.03272 1.42021 D136 0.11860 -0.00024 0.00000 -0.01014 -0.01014 0.10846 D137 -1.58655 -0.00110 0.00000 -0.03826 -0.03813 -1.62468 D138 -2.92088 -0.00020 0.00000 -0.01556 -0.01555 -2.93643 D139 1.02681 -0.00032 0.00000 -0.01013 -0.01019 1.01663 D140 1.33780 -0.00040 0.00000 -0.01359 -0.01354 1.32426 D141 -0.09412 0.00039 0.00000 0.01309 0.01309 -0.08103 D142 2.93437 0.00060 0.00000 0.02313 0.02309 2.95746 Item Value Threshold Converged? Maximum Force 0.005490 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.103482 0.001800 NO RMS Displacement 0.016678 0.001200 NO Predicted change in Energy=-5.576046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081746 -0.322659 -0.376108 2 6 0 -1.630329 -0.649619 -0.505816 3 6 0 -2.150489 1.993324 -0.623929 4 6 0 -3.326864 1.169889 -0.209989 5 1 0 -3.558966 -0.660019 -1.340193 6 1 0 -3.569944 -0.899559 0.453877 7 1 0 -4.196410 1.490686 -0.847506 8 1 0 -3.643801 1.344653 0.856214 9 6 0 -0.933116 0.101170 -1.456997 10 1 0 -0.083362 -0.319062 -2.011386 11 6 0 -1.234985 1.468352 -1.539410 12 1 0 -0.629935 2.132668 -2.172140 13 1 0 -2.256777 3.080220 -0.466481 14 1 0 -1.331222 -1.659355 -0.186311 15 6 0 -0.515450 0.379561 1.078731 16 1 0 0.395475 -0.196113 0.911878 17 6 0 -0.679593 1.767921 0.958491 18 1 0 0.083476 2.505251 0.704189 19 6 0 -1.549799 -0.090420 2.031382 20 6 0 -1.772547 2.169850 1.878591 21 8 0 -1.956154 -1.202149 2.329326 22 8 0 -2.383583 3.211786 2.054569 23 8 0 -2.235676 1.023532 2.565300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493432 0.000000 3 C 2.508472 2.696231 0.000000 4 C 1.521637 2.505265 1.494406 0.000000 5 H 1.127392 2.101413 3.088215 2.163284 0.000000 6 H 1.122508 2.178437 3.397836 2.186874 1.810025 7 H 2.180118 3.358932 2.118590 1.124922 2.296651 8 H 2.148128 3.144251 2.200359 1.125958 2.974914 9 C 2.442246 1.398047 2.399218 2.902967 2.736446 10 H 3.415326 2.183830 3.397819 3.997788 3.556202 11 C 2.823388 2.389647 1.397086 2.496477 3.157616 12 H 3.907140 3.393898 2.174502 3.471369 4.131641 13 H 3.502617 3.782286 1.103372 2.204595 4.055670 14 H 2.210682 1.100507 3.768922 3.462336 2.700549 15 C 3.032416 2.193845 2.859482 3.192094 4.024291 16 H 3.710255 2.513843 3.692461 4.120723 4.574346 17 C 3.452828 2.982045 2.172187 2.954832 4.412441 18 H 4.379811 3.788725 2.648880 3.774828 5.240784 19 C 2.863006 2.599338 3.428337 3.125713 3.965944 20 C 3.606975 3.695270 2.537047 2.788904 4.643277 21 O 3.059384 2.906799 4.355517 3.735442 4.040827 22 O 4.346024 4.693976 2.951836 3.191762 5.281743 23 O 3.343642 3.549314 3.334507 2.985689 4.454023 6 7 8 9 10 6 H 0.000000 7 H 2.792728 0.000000 8 H 2.281188 1.797044 0.000000 9 C 3.406723 3.598794 3.774256 0.000000 10 H 4.309379 4.641870 4.864956 1.098191 0.000000 11 C 3.877142 3.041261 3.399517 1.402534 2.178036 12 H 4.973331 3.858307 4.344570 2.174933 2.517055 13 H 4.290700 2.536527 2.585643 3.407043 4.320368 14 H 2.449288 4.309205 3.931787 2.207392 2.585427 15 C 3.369945 4.300518 3.281387 2.584930 3.197435 16 H 4.053289 5.198666 4.323518 2.732234 2.964772 17 C 3.965377 3.963141 2.996022 2.945661 3.678471 18 H 5.000286 4.664174 3.906749 3.388774 3.921597 19 C 2.687790 4.218109 2.797374 3.547646 4.306585 20 C 3.831672 3.710523 2.286437 4.013755 4.917310 21 O 2.492627 4.728887 3.391815 4.132976 4.809258 22 O 4.568679 3.830218 2.551547 4.910284 5.855757 23 O 3.152246 3.963579 2.237612 4.327388 5.232692 11 12 13 14 15 11 C 0.000000 12 H 1.098976 0.000000 13 H 2.189374 2.540422 0.000000 14 H 3.409206 4.337598 4.837223 0.000000 15 C 2.925382 3.695221 3.565595 2.534363 0.000000 16 H 3.381960 3.998231 4.434938 2.515667 1.090424 17 C 2.576375 3.152199 2.498037 3.671704 1.403191 18 H 2.801291 2.986811 2.679149 4.487572 2.239989 19 C 3.908891 4.843332 4.097816 2.725343 1.482668 20 C 3.530411 4.208962 2.561760 4.372802 2.329207 21 O 4.755920 5.757001 5.123045 2.632111 2.478189 22 O 4.156384 4.701579 2.527663 5.464159 3.530394 23 O 4.248281 5.123663 3.663620 3.948074 2.362999 16 17 18 19 20 16 H 0.000000 17 C 2.239502 0.000000 18 H 2.727241 1.091145 0.000000 19 C 2.246898 2.315553 3.341636 0.000000 20 C 3.351512 1.484143 2.221831 2.276353 0.000000 21 O 2.924282 3.511426 4.532766 1.220588 3.406941 22 O 4.543422 2.487914 2.899844 3.405921 1.220641 23 O 3.338307 2.357402 3.322302 1.412935 1.414250 21 22 23 21 O 0.000000 22 O 4.443085 0.000000 23 O 2.255542 2.251928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216942 0.721504 -1.381045 2 6 0 -1.569314 1.040002 0.034840 3 6 0 -0.775307 -1.511221 -0.326375 4 6 0 -0.553461 -0.640731 -1.520645 5 1 0 -2.193940 0.704608 -1.943364 6 1 0 -0.581710 1.521592 -1.846196 7 1 0 -0.975132 -1.185157 -2.410164 8 1 0 0.534434 -0.465669 -1.752201 9 6 0 -2.279846 0.043518 0.710637 10 1 0 -3.011190 0.288129 1.492509 11 6 0 -1.886382 -1.284436 0.489670 12 1 0 -2.317365 -2.097720 1.090147 13 1 0 -0.263958 -2.488570 -0.353633 14 1 0 -1.622864 2.108795 0.291608 15 6 0 0.162899 0.631958 1.317763 16 1 0 -0.259383 1.153186 2.177427 17 6 0 0.515900 -0.723436 1.232654 18 1 0 0.451561 -1.475107 2.020975 19 6 0 0.995022 1.351746 0.323892 20 6 0 1.606375 -0.839074 0.232568 21 8 0 0.948093 2.483988 -0.129605 22 8 0 2.163558 -1.786260 -0.298798 23 8 0 1.919085 0.451888 -0.252955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966651 0.9822511 0.7539990 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 477.5124517044 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) = -0.342444725651E-01 A.U. after 15 cycles Convg = 0.5694D-08 -V/T = 0.9993 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=2.59D-01 Max=4.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.22D-02 Max=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.03D-02 Max=1.24D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-03 Max=4.90D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.87D-04 Max=5.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.10D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.16D-05 Max=3.53D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.32D-06 Max=8.14D-05 LinEq1: Iter= 8 NonCon= 52 RMS=1.09D-06 Max=1.52D-05 LinEq1: Iter= 9 NonCon= 10 RMS=2.19D-07 Max=2.17D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.00D-08 Max=1.88D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.12D-09 Max=3.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000294369 0.001008285 0.001098198 2 6 0.000525554 0.000089481 -0.014367315 3 6 -0.000506047 0.002221533 -0.010881228 4 6 0.001344484 -0.003243547 0.000917820 5 1 -0.001216489 -0.001551326 0.001118135 6 1 0.002104515 0.001071588 0.000665127 7 1 0.000256286 -0.000765677 -0.000818822 8 1 -0.001045868 0.004774735 -0.003195615 9 6 -0.000195575 -0.000009881 0.000231582 10 1 0.001076539 0.000526300 0.001202366 11 6 -0.000383742 -0.000434089 0.000523895 12 1 0.000118928 -0.000013579 0.000045976 13 1 -0.000378874 0.000638228 -0.003658596 14 1 0.001678300 0.000015064 -0.002262737 15 6 -0.001111236 -0.000266047 0.006187997 16 1 -0.000527115 0.000068656 -0.003386119 17 6 0.000864001 0.000785910 0.009517312 18 1 -0.001345854 -0.001490881 -0.008437446 19 6 -0.001104876 -0.000681086 0.001165842 20 6 -0.000593637 -0.002923103 0.003493954 21 8 -0.001321674 -0.000707888 0.010429104 22 8 0.000486245 0.001833135 0.008694175 23 8 0.000981765 -0.000945808 0.001716396 ------------------------------------------------------------------- Cartesian Forces: Max 0.014367315 RMS 0.003521154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004482564 RMS 0.000832096 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05250 0.00121 0.00216 0.00429 0.00568 Eigenvalues --- 0.00717 0.00788 0.00821 0.00933 0.01053 Eigenvalues --- 0.01157 0.01365 0.01423 0.01522 0.01757 Eigenvalues --- 0.01830 0.02026 0.02135 0.02189 0.02336 Eigenvalues --- 0.02604 0.02840 0.02930 0.03101 0.03247 Eigenvalues --- 0.03452 0.03777 0.04051 0.04345 0.04477 Eigenvalues --- 0.04878 0.05333 0.05828 0.07045 0.08381 Eigenvalues --- 0.10211 0.10555 0.10728 0.11636 0.14865 Eigenvalues --- 0.18457 0.22769 0.23884 0.24995 0.27272 Eigenvalues --- 0.28186 0.28779 0.29984 0.32133 0.33026 Eigenvalues --- 0.33754 0.34065 0.35950 0.36091 0.36306 Eigenvalues --- 0.37432 0.38157 0.46148 0.49188 0.55194 Eigenvalues --- 0.64966 0.88258 0.90052 Eigenvectors required to have negative eigenvalues: R7 R13 D113 D110 D117 1 0.49051 0.48983 -0.15509 -0.14195 0.13841 R28 D127 D114 R11 R5 1 -0.12766 -0.12250 0.12129 -0.12013 -0.11946 RFO step: Lambda0=4.105120229D-05 Lambda=-9.78647551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.01582533 RMS(Int)= 0.00023613 Iteration 2 RMS(Cart)= 0.00019456 RMS(Int)= 0.00013396 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82218 0.00004 0.00000 -0.00219 -0.00230 2.81988 R2 2.87548 0.00008 0.00000 -0.00007 -0.00003 2.87545 R3 2.13046 0.00002 0.00000 -0.00016 -0.00016 2.13031 R4 2.12123 -0.00001 0.00000 0.00024 0.00040 2.12163 R5 2.64193 -0.00023 0.00000 -0.00191 -0.00193 2.63999 R6 2.07966 0.00014 0.00000 0.00037 0.00023 2.07989 R7 4.14577 0.00049 0.00000 -0.00622 -0.00609 4.13968 R8 4.91204 0.00295 0.00000 0.07639 0.07628 4.98832 R9 5.49305 0.00448 0.00000 0.13021 0.13008 5.62313 R10 2.82402 0.00009 0.00000 -0.00121 -0.00131 2.82271 R11 2.64011 -0.00021 0.00000 -0.00092 -0.00095 2.63916 R12 2.08507 0.00002 0.00000 -0.00026 -0.00036 2.08471 R13 4.10484 0.00051 0.00000 -0.00705 -0.00691 4.09793 R14 4.79432 0.00260 0.00000 0.06634 0.06626 4.86059 R15 5.57816 0.00361 0.00000 0.10333 0.10324 5.68140 R16 2.12579 0.00005 0.00000 0.00036 0.00036 2.12615 R17 2.12775 0.00004 0.00000 -0.00064 -0.00065 2.12711 R18 4.71038 0.00041 0.00000 0.01711 0.01732 4.72771 R19 4.32074 -0.00015 0.00000 -0.00078 -0.00062 4.32012 R20 4.22847 0.00172 0.00000 0.05727 0.05725 4.28572 R21 2.07528 0.00002 0.00000 0.00034 0.00034 2.07562 R22 2.65041 0.00024 0.00000 -0.00103 -0.00110 2.64931 R23 2.07676 0.00003 0.00000 0.00030 0.00030 2.07707 R24 4.84103 0.00218 0.00000 0.06705 0.06699 4.90801 R25 4.77659 0.00344 0.00000 0.11558 0.11561 4.89220 R26 4.97397 0.00370 0.00000 0.13193 0.13191 5.10588 R27 2.06060 0.00004 0.00000 0.00044 0.00044 2.06105 R28 2.65165 -0.00015 0.00000 0.00142 0.00163 2.65328 R29 2.80184 -0.00011 0.00000 -0.00025 -0.00007 2.80176 R30 2.06197 0.00002 0.00000 -0.00001 -0.00001 2.06195 R31 2.80462 -0.00016 0.00000 -0.00088 -0.00055 2.80407 R32 2.30658 0.00034 0.00000 -0.00026 -0.00033 2.30625 R33 2.67006 0.00007 0.00000 0.00006 -0.00010 2.66997 R34 2.30668 0.00056 0.00000 -0.00010 -0.00024 2.30643 R35 2.67254 0.00006 0.00000 -0.00118 -0.00130 2.67124 A1 1.96144 0.00003 0.00000 0.00210 0.00185 1.96329 A2 1.84585 0.00016 0.00000 0.00348 0.00354 1.84939 A3 1.95453 -0.00018 0.00000 -0.00462 -0.00453 1.95000 A4 1.89514 0.00000 0.00000 0.00086 0.00091 1.89605 A5 1.93193 0.00009 0.00000 -0.00014 -0.00006 1.93186 A6 1.86963 -0.00009 0.00000 -0.00154 -0.00155 1.86808 A7 2.01108 0.00044 0.00000 0.01078 0.01078 2.02186 A8 2.02618 0.00006 0.00000 0.00063 0.00046 2.02664 A9 1.90546 -0.00083 0.00000 -0.02312 -0.02331 1.88215 A10 1.46885 -0.00055 0.00000 -0.01661 -0.01664 1.45222 A11 1.41817 -0.00051 0.00000 -0.01241 -0.01252 1.40565 A12 2.15882 0.00002 0.00000 -0.00379 -0.00380 2.15502 A13 1.55684 0.00029 0.00000 0.01077 0.01096 1.56779 A14 2.13308 -0.00006 0.00000 0.00223 0.00226 2.13533 A15 2.53496 -0.00035 0.00000 -0.00925 -0.00914 2.52582 A16 1.65351 -0.00067 0.00000 -0.00627 -0.00629 1.64722 A17 1.47624 -0.00057 0.00000 -0.00344 -0.00342 1.47281 A18 0.97843 -0.00065 0.00000 -0.01998 -0.02005 0.95837 A19 2.08323 0.00008 0.00000 0.00266 0.00260 2.08583 A20 2.01244 -0.00003 0.00000 0.00012 0.00010 2.01254 A21 1.84843 -0.00092 0.00000 -0.01879 -0.01893 1.82949 A22 1.45291 -0.00045 0.00000 -0.00900 -0.00903 1.44388 A23 1.48463 -0.00027 0.00000 -0.00366 -0.00378 1.48085 A24 2.12561 0.00027 0.00000 0.00040 0.00045 2.12606 A25 1.56544 0.00005 0.00000 0.00504 0.00518 1.57062 A26 2.18326 -0.00031 0.00000 -0.00288 -0.00284 2.18042 A27 2.50052 -0.00043 0.00000 -0.01165 -0.01159 2.48893 A28 1.63433 0.00004 0.00000 0.00476 0.00475 1.63909 A29 0.97069 -0.00049 0.00000 -0.01668 -0.01670 0.95399 A30 1.96431 0.00022 0.00000 0.00352 0.00358 1.96789 A31 1.92023 -0.00010 0.00000 -0.00241 -0.00239 1.91785 A32 1.87650 0.00008 0.00000 0.00507 0.00501 1.88152 A33 1.86959 -0.00003 0.00000 0.00157 0.00151 1.87110 A34 1.98051 -0.00015 0.00000 -0.00755 -0.00762 1.97289 A35 1.84918 -0.00003 0.00000 -0.00054 -0.00044 1.84874 A36 1.91467 0.00136 0.00000 0.03945 0.03957 1.95424 A37 1.82251 0.00072 0.00000 0.02001 0.01995 1.84246 A38 2.12216 0.00045 0.00000 0.00795 0.00771 2.12987 A39 2.12216 -0.00002 0.00000 -0.00144 -0.00142 2.12074 A40 2.04444 0.00008 0.00000 0.00198 0.00193 2.04637 A41 2.10585 -0.00011 0.00000 -0.00151 -0.00149 2.10436 A42 2.05876 0.00016 0.00000 0.00138 0.00134 2.06010 A43 2.10704 -0.00006 0.00000 -0.00060 -0.00059 2.10645 A44 2.09970 -0.00014 0.00000 -0.00086 -0.00083 2.09887 A45 1.63719 -0.00123 0.00000 -0.02396 -0.02425 1.61294 A46 1.92072 -0.00035 0.00000 -0.00714 -0.00728 1.91344 A47 2.22303 -0.00018 0.00000 -0.00445 -0.00479 2.21824 A48 2.11036 0.00044 0.00000 0.00606 0.00632 2.11667 A49 1.86198 0.00013 0.00000 0.00094 0.00098 1.86296 A50 1.81760 0.00045 0.00000 0.00872 0.00872 1.82632 A51 1.80662 -0.00201 0.00000 -0.04720 -0.04756 1.75906 A52 2.22278 -0.00041 0.00000 -0.00502 -0.00558 2.21719 A53 1.87651 0.00005 0.00000 -0.00037 -0.00063 1.87588 A54 2.06745 0.00097 0.00000 0.01646 0.01701 2.08445 A55 2.12165 -0.00006 0.00000 -0.00060 -0.00066 2.12099 A56 2.31557 0.00033 0.00000 0.00673 0.00695 2.32252 A57 1.90873 -0.00017 0.00000 -0.00154 -0.00152 1.90721 A58 2.05357 -0.00015 0.00000 -0.00436 -0.00463 2.04894 A59 0.94210 -0.00036 0.00000 -0.01173 -0.01180 0.93030 A60 1.95387 0.00043 0.00000 0.01055 0.01052 1.96439 A61 1.11990 -0.00048 0.00000 -0.01628 -0.01631 1.10360 A62 1.80056 -0.00095 0.00000 -0.02961 -0.02979 1.77077 A63 1.53364 0.00044 0.00000 0.01853 0.01882 1.55246 A64 1.23229 -0.00045 0.00000 -0.01959 -0.01956 1.21273 A65 2.30586 0.00025 0.00000 0.00611 0.00612 2.31198 A66 2.33116 0.00028 0.00000 0.00408 0.00431 2.33548 A67 1.89935 -0.00010 0.00000 -0.00021 -0.00009 1.89926 A68 2.04648 -0.00015 0.00000 -0.00245 -0.00289 2.04360 A69 0.81708 -0.00061 0.00000 -0.01826 -0.01826 0.79882 A70 0.99524 -0.00055 0.00000 -0.01905 -0.01904 0.97620 A71 1.49203 -0.00078 0.00000 -0.03059 -0.03072 1.46130 A72 1.41605 -0.00082 0.00000 -0.02498 -0.02496 1.39109 A73 1.70116 -0.00026 0.00000 -0.00641 -0.00636 1.69480 A74 1.87191 0.00011 0.00000 0.00236 0.00236 1.87427 D1 -0.87771 0.00095 0.00000 0.02621 0.02628 -0.85143 D2 2.68290 -0.00025 0.00000 0.00996 0.00992 2.69283 D3 0.84112 0.00104 0.00000 0.03128 0.03122 0.87234 D4 1.26852 0.00069 0.00000 0.02246 0.02245 1.29097 D5 1.70226 0.00040 0.00000 0.01214 0.01224 1.71450 D6 1.18729 0.00106 0.00000 0.03055 0.03060 1.21789 D7 -1.53528 -0.00014 0.00000 0.01430 0.01424 -1.52104 D8 2.90612 0.00115 0.00000 0.03562 0.03554 2.94166 D9 -2.94967 0.00080 0.00000 0.02680 0.02677 -2.92290 D10 -2.51592 0.00051 0.00000 0.01648 0.01655 -2.49937 D11 -3.06522 0.00095 0.00000 0.02839 0.02849 -3.03673 D12 0.49540 -0.00025 0.00000 0.01214 0.01213 0.50753 D13 -1.34639 0.00104 0.00000 0.03346 0.03343 -1.31296 D14 -0.91899 0.00069 0.00000 0.02464 0.02466 -0.89433 D15 -0.48524 0.00040 0.00000 0.01432 0.01444 -0.47080 D16 0.30542 -0.00038 0.00000 -0.01852 -0.01857 0.28685 D17 2.38890 -0.00035 0.00000 -0.01589 -0.01595 2.37295 D18 -1.88817 -0.00039 0.00000 -0.01500 -0.01497 -1.90314 D19 -1.73029 -0.00059 0.00000 -0.02457 -0.02458 -1.75487 D20 0.35319 -0.00056 0.00000 -0.02193 -0.02196 0.33122 D21 2.35930 -0.00060 0.00000 -0.02104 -0.02098 2.33833 D22 2.50522 -0.00053 0.00000 -0.02314 -0.02320 2.48202 D23 -1.69449 -0.00050 0.00000 -0.02050 -0.02058 -1.71507 D24 0.31163 -0.00054 0.00000 -0.01961 -0.01960 0.29203 D25 0.60776 0.00027 0.00000 0.00356 0.00343 0.61119 D26 -1.59590 0.00029 0.00000 0.00442 0.00448 -1.59141 D27 2.62401 0.00030 0.00000 0.00438 0.00435 2.62836 D28 -2.59019 -0.00110 0.00000 -0.02253 -0.02255 -2.61274 D29 0.70738 -0.00074 0.00000 -0.01540 -0.01546 0.69192 D30 0.09673 0.00021 0.00000 -0.00331 -0.00333 0.09340 D31 -2.88889 0.00058 0.00000 0.00382 0.00376 -2.88512 D32 1.75764 -0.00039 0.00000 -0.00384 -0.00378 1.75386 D33 -1.22797 -0.00003 0.00000 0.00329 0.00331 -1.22466 D34 1.95755 -0.00066 0.00000 -0.00967 -0.00964 1.94791 D35 -1.02806 -0.00029 0.00000 -0.00254 -0.00254 -1.03061 D36 1.72793 -0.00042 0.00000 -0.00544 -0.00547 1.72245 D37 -1.25769 -0.00006 0.00000 0.00169 0.00162 -1.25607 D38 2.91793 0.00027 0.00000 0.00099 0.00098 2.91891 D39 -1.05781 -0.00077 0.00000 -0.02036 -0.02019 -1.07800 D40 -1.33170 0.00071 0.00000 0.01299 0.01281 -1.31889 D41 0.97575 -0.00032 0.00000 -0.00836 -0.00835 0.96739 D42 0.82808 0.00074 0.00000 0.00991 0.00972 0.83779 D43 3.13553 -0.00029 0.00000 -0.01144 -0.01145 3.12408 D44 1.78947 0.00067 0.00000 0.01134 0.01107 1.80054 D45 -2.18627 -0.00036 0.00000 -0.01001 -0.01010 -2.19637 D46 -0.74356 -0.00048 0.00000 -0.01293 -0.01290 -0.75646 D47 1.28498 -0.00033 0.00000 -0.01040 -0.01037 1.27460 D48 -2.78536 -0.00072 0.00000 -0.01676 -0.01672 -2.80208 D49 0.27040 -0.00006 0.00000 -0.00324 -0.00333 0.26707 D50 2.40534 -0.00030 0.00000 -0.00946 -0.00936 2.39598 D51 2.36952 -0.00035 0.00000 -0.01188 -0.01193 2.35759 D52 0.42397 -0.00042 0.00000 0.00103 0.00102 0.42499 D53 -1.68873 -0.00041 0.00000 0.00083 0.00078 -1.68795 D54 2.55997 -0.00026 0.00000 0.00474 0.00462 2.56459 D55 -3.08146 0.00052 0.00000 0.01007 0.01008 -3.07137 D56 1.08903 0.00054 0.00000 0.00987 0.00985 1.09887 D57 -0.94547 0.00068 0.00000 0.01377 0.01369 -0.93178 D58 -1.30136 0.00005 0.00000 0.00548 0.00544 -1.29593 D59 2.86912 0.00007 0.00000 0.00527 0.00520 2.87432 D60 0.83463 0.00021 0.00000 0.00918 0.00904 0.84367 D61 -1.78732 0.00019 0.00000 0.00922 0.00919 -1.77813 D62 2.38317 0.00021 0.00000 0.00902 0.00895 2.39212 D63 0.34868 0.00035 0.00000 0.01293 0.01279 0.36147 D64 -2.21102 0.00040 0.00000 0.01903 0.01896 -2.19206 D65 1.95947 0.00042 0.00000 0.01883 0.01872 1.97819 D66 -0.07503 0.00056 0.00000 0.02273 0.02256 -0.05247 D67 -0.64789 0.00062 0.00000 0.01000 0.01004 -0.63785 D68 2.69411 0.00085 0.00000 0.01052 0.01053 2.70464 D69 2.88187 -0.00032 0.00000 0.00038 0.00040 2.88228 D70 -0.05932 -0.00009 0.00000 0.00090 0.00089 -0.05843 D71 1.23964 -0.00040 0.00000 -0.00837 -0.00843 1.23121 D72 -1.70155 -0.00018 0.00000 -0.00785 -0.00795 -1.70950 D73 1.15531 -0.00018 0.00000 -0.00274 -0.00274 1.15257 D74 -1.78588 0.00004 0.00000 -0.00222 -0.00226 -1.78813 D75 1.55245 -0.00058 0.00000 -0.01265 -0.01243 1.54002 D76 -1.38874 -0.00036 0.00000 -0.01213 -0.01195 -1.40068 D77 0.94823 0.00001 0.00000 0.00203 0.00201 0.95024 D78 -2.98304 -0.00141 0.00000 -0.02678 -0.02657 -3.00961 D79 -1.15578 0.00006 0.00000 0.00062 0.00065 -1.15512 D80 1.19614 -0.00136 0.00000 -0.02819 -0.02793 1.16821 D81 3.00094 -0.00021 0.00000 -0.00030 -0.00038 3.00057 D82 -0.93032 -0.00163 0.00000 -0.02912 -0.02896 -0.95928 D83 2.21072 0.00014 0.00000 0.00378 0.00400 2.21472 D84 -1.72055 -0.00128 0.00000 -0.02504 -0.02458 -1.74513 D85 -0.19198 -0.00026 0.00000 -0.00918 -0.00922 -0.20120 D86 0.52952 -0.00010 0.00000 0.00056 0.00053 0.53005 D87 -2.30985 0.00006 0.00000 -0.00494 -0.00496 -2.31481 D88 -1.58835 0.00023 0.00000 0.00481 0.00479 -1.58355 D89 1.78467 -0.00047 0.00000 -0.01950 -0.01980 1.76487 D90 1.17068 -0.00067 0.00000 -0.02493 -0.02506 1.14562 D91 -0.39924 -0.00071 0.00000 -0.02264 -0.02290 -0.42214 D92 -1.01323 -0.00091 0.00000 -0.02808 -0.02817 -1.04140 D93 -2.44567 -0.00056 0.00000 -0.02009 -0.02033 -2.46601 D94 -3.05967 -0.00076 0.00000 -0.02553 -0.02560 -3.08527 D95 -0.38235 -0.00009 0.00000 0.00014 0.00002 -0.38233 D96 -0.82283 0.00020 0.00000 0.00706 0.00667 -0.81616 D97 0.61448 -0.00027 0.00000 -0.00315 -0.00306 0.61142 D98 0.26268 0.00040 0.00000 0.01377 0.01392 0.27660 D99 0.72937 0.00031 0.00000 0.01213 0.01240 0.74176 D100 -0.32688 0.00048 0.00000 0.02480 0.02463 -0.30225 D101 2.01873 0.00073 0.00000 0.02920 0.02912 2.04785 D102 -0.62498 0.00046 0.00000 0.01953 0.01947 -0.60550 D103 0.05907 0.00007 0.00000 -0.00072 -0.00071 0.05836 D104 3.00114 -0.00014 0.00000 -0.00121 -0.00116 2.99997 D105 -2.92809 0.00042 0.00000 0.00633 0.00632 -2.92177 D106 0.01398 0.00021 0.00000 0.00585 0.00586 0.01984 D107 -2.69974 -0.00037 0.00000 -0.01647 -0.01644 -2.71618 D108 0.11068 0.00017 0.00000 0.00417 0.00417 0.11485 D109 -1.97846 0.00293 0.00000 0.06744 0.06755 -1.91091 D110 1.67974 0.00134 0.00000 0.03949 0.03960 1.71933 D111 2.05789 -0.00206 0.00000 -0.04025 -0.04036 2.01753 D112 -0.03125 0.00070 0.00000 0.02302 0.02301 -0.00824 D113 -2.65624 -0.00089 0.00000 -0.00493 -0.00494 -2.66118 D114 -1.52603 -0.00100 0.00000 -0.03232 -0.03244 -1.55847 D115 2.66802 0.00177 0.00000 0.03095 0.03094 2.69895 D116 0.04303 0.00018 0.00000 0.00300 0.00299 0.04601 D117 -0.61938 0.00084 0.00000 0.01794 0.01783 -0.60156 D118 2.63878 0.00082 0.00000 0.00926 0.00913 2.64791 D119 2.92992 0.00004 0.00000 0.01374 0.01376 2.94368 D120 -0.09510 0.00002 0.00000 0.00507 0.00507 -0.09003 D121 -1.25137 -0.00078 0.00000 -0.02571 -0.02548 -1.27686 D122 -2.23165 -0.00053 0.00000 -0.01356 -0.01374 -2.24539 D123 -2.99281 -0.00057 0.00000 -0.02420 -0.02418 -3.01699 D124 0.02218 -0.00031 0.00000 -0.00998 -0.00997 0.01221 D125 2.35315 -0.00175 0.00000 -0.04390 -0.04364 2.30951 D126 1.37287 -0.00150 0.00000 -0.03175 -0.03190 1.34098 D127 0.61171 -0.00155 0.00000 -0.04238 -0.04234 0.56938 D128 -2.65649 -0.00128 0.00000 -0.02817 -0.02812 -2.68461 D129 -1.54771 0.00080 0.00000 0.01770 0.01760 -1.53011 D130 -0.54769 0.00035 0.00000 0.00238 0.00265 -0.54504 D131 1.46967 0.00083 0.00000 0.02717 0.02709 1.49676 D132 2.46969 0.00037 0.00000 0.01185 0.01214 2.48183 D133 0.31907 -0.00002 0.00000 -0.00247 -0.00240 0.31667 D134 -0.99267 0.00070 0.00000 0.01865 0.01860 -0.97407 D135 1.42021 -0.00093 0.00000 -0.03228 -0.03217 1.38803 D136 0.10846 -0.00021 0.00000 -0.01116 -0.01117 0.09729 D137 -1.62468 -0.00098 0.00000 -0.04029 -0.04017 -1.66485 D138 -2.93643 -0.00026 0.00000 -0.01917 -0.01917 -2.95559 D139 1.01663 -0.00027 0.00000 -0.00910 -0.00915 1.00748 D140 1.32426 -0.00035 0.00000 -0.01281 -0.01277 1.31148 D141 -0.08103 0.00031 0.00000 0.01287 0.01287 -0.06816 D142 2.95746 0.00056 0.00000 0.02496 0.02494 2.98241 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.095249 0.001800 NO RMS Displacement 0.015884 0.001200 NO Predicted change in Energy=-4.269973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073802 -0.320625 -0.375441 2 6 0 -1.625405 -0.647035 -0.524793 3 6 0 -2.148104 1.998312 -0.640252 4 6 0 -3.321090 1.173002 -0.222940 5 1 0 -3.570427 -0.672964 -1.324149 6 1 0 -3.542669 -0.888816 0.471803 7 1 0 -4.191862 1.484131 -0.863903 8 1 0 -3.637131 1.362691 0.840614 9 6 0 -0.925249 0.107790 -1.469091 10 1 0 -0.067858 -0.308233 -2.015191 11 6 0 -1.227231 1.474428 -1.550186 12 1 0 -0.617796 2.139991 -2.177654 13 1 0 -2.255671 3.084780 -0.482041 14 1 0 -1.320858 -1.655928 -0.207347 15 6 0 -0.539152 0.369302 1.083295 16 1 0 0.368859 -0.204962 0.895481 17 6 0 -0.703640 1.758159 0.959242 18 1 0 0.053256 2.485635 0.661800 19 6 0 -1.556864 -0.096062 2.055860 20 6 0 -1.776881 2.165617 1.899426 21 8 0 -1.955238 -1.203231 2.379729 22 8 0 -2.371022 3.212510 2.101074 23 8 0 -2.235962 1.021415 2.590944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492214 0.000000 3 C 2.510878 2.698965 0.000000 4 C 1.521621 2.505794 1.493714 0.000000 5 H 1.127309 2.103034 3.102650 2.163890 0.000000 6 H 1.122720 2.174296 3.393669 2.186975 1.809090 7 H 2.178485 3.353143 2.119280 1.125112 2.291520 8 H 2.151669 3.154422 2.194124 1.125616 2.972295 9 C 2.448650 1.397025 2.399255 2.903037 2.761802 10 H 3.424125 2.182207 3.396768 3.998718 3.588671 11 C 2.830558 2.389682 1.396582 2.497335 3.186370 12 H 3.915938 3.393338 2.173827 3.473295 4.166440 13 H 3.503924 3.784906 1.103183 2.203893 4.069198 14 H 2.210000 1.100629 3.771633 3.464681 2.697040 15 C 3.004723 2.190624 2.865835 3.176691 4.008832 16 H 3.671584 2.487909 3.680760 4.094554 4.545740 17 C 3.423505 2.972704 2.168531 2.931042 4.398033 18 H 4.327753 3.746936 2.603614 3.727195 5.201136 19 C 2.874500 2.639704 3.464821 3.148960 3.976394 20 C 3.610876 3.716288 2.572112 2.806120 4.654652 21 O 3.101796 2.975633 4.405378 3.779673 4.075381 22 O 4.371506 4.727284 3.006466 3.234697 5.316731 23 O 3.361917 3.586687 3.376785 3.019674 4.469863 6 7 8 9 10 6 H 0.000000 7 H 2.799364 0.000000 8 H 2.283468 1.796622 0.000000 9 C 3.407518 3.596015 3.776747 0.000000 10 H 4.312370 4.641707 4.866962 1.098371 0.000000 11 C 3.877450 3.043043 3.396473 1.401952 2.176754 12 H 4.974755 3.863941 4.339415 2.174036 2.514484 13 H 4.284349 2.541010 2.573605 3.406870 4.318520 14 H 2.446661 4.305078 3.946568 2.204360 2.579649 15 C 3.313291 4.286807 3.262390 2.594635 3.206523 16 H 3.993395 5.171908 4.302150 2.713619 2.945064 17 C 3.912053 3.945458 2.962404 2.944423 3.677152 18 H 4.934946 4.620801 3.861597 3.339508 3.871259 19 C 2.661037 4.238542 2.816432 3.586889 4.340002 20 C 3.806006 3.732632 2.286111 4.038172 4.936084 21 O 2.501794 4.769229 3.432432 4.194409 4.866061 22 O 4.565978 3.885079 2.571696 4.947285 5.885902 23 O 3.138029 3.996951 2.267906 4.363091 5.261666 11 12 13 14 15 11 C 0.000000 12 H 1.099137 0.000000 13 H 2.189031 2.539757 0.000000 14 H 3.407508 4.334214 4.839798 0.000000 15 C 2.937682 3.711511 3.573589 2.525545 0.000000 16 H 3.368848 3.989543 4.428107 2.485291 1.090659 17 C 2.579123 3.161216 2.499204 3.660311 1.404054 18 H 2.748648 2.938075 2.645467 4.449286 2.237737 19 C 3.946982 4.878978 4.128805 2.758802 1.482628 20 C 3.560854 4.238717 2.597208 4.387557 2.329118 21 O 4.810830 5.808238 5.164013 2.701913 2.481714 22 O 4.202486 4.746748 2.588843 5.489384 3.532060 23 O 4.286224 5.158412 3.701500 3.979449 2.361657 16 17 18 19 20 16 H 0.000000 17 C 2.237892 0.000000 18 H 2.719103 1.091139 0.000000 19 C 2.250944 2.317045 3.346797 0.000000 20 C 3.351380 1.483851 2.232382 2.277734 0.000000 21 O 2.932739 3.514841 4.537957 1.220416 3.407585 22 O 4.543073 2.489795 2.911526 3.407571 1.220512 23 O 3.341210 2.356534 3.332575 1.412885 1.413560 21 22 23 21 O 0.000000 22 O 4.444017 0.000000 23 O 2.252214 2.249246 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190885 0.763545 -1.377148 2 6 0 -1.553526 1.089133 0.033237 3 6 0 -0.853866 -1.492460 -0.327686 4 6 0 -0.592454 -0.628377 -1.517731 5 1 0 -2.153994 0.802312 -1.961738 6 1 0 -0.506516 1.536011 -1.819230 7 1 0 -1.037938 -1.148056 -2.410678 8 1 0 0.503821 -0.510404 -1.744172 9 6 0 -2.296615 0.119129 0.710428 10 1 0 -3.012016 0.390543 1.498436 11 6 0 -1.952827 -1.222128 0.490633 12 1 0 -2.411753 -2.017606 1.094542 13 1 0 -0.379775 -2.488215 -0.354582 14 1 0 -1.568842 2.158029 0.295174 15 6 0 0.178804 0.632777 1.294033 16 1 0 -0.245127 1.162380 2.148046 17 6 0 0.476101 -0.736830 1.209435 18 1 0 0.336886 -1.488858 1.987676 19 6 0 1.060087 1.321939 0.321107 20 6 0 1.583513 -0.893134 0.234233 21 8 0 1.083622 2.458663 -0.122424 22 8 0 2.129893 -1.857689 -0.276407 23 8 0 1.952143 0.384313 -0.245759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994433 0.9690615 0.7423805 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 476.5995882443 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) = -0.385220785445E-01 A.U. after 14 cycles Convg = 0.6691D-08 -V/T = 0.9992 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=2.60D-01 Max=4.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.01D-02 Max=1.17D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-03 Max=4.91D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.88D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.02D-05 Max=1.01D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.11D-05 Max=3.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.20D-06 Max=8.28D-05 LinEq1: Iter= 8 NonCon= 52 RMS=1.07D-06 Max=1.54D-05 LinEq1: Iter= 9 NonCon= 10 RMS=2.15D-07 Max=2.18D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.98D-08 Max=1.67D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.22D-09 Max=3.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000235184 0.000749914 0.000722363 2 6 0.000620624 0.000140463 -0.010899022 3 6 -0.000353709 0.001448862 -0.008046228 4 6 0.000736059 -0.002701791 0.000532717 5 1 -0.001024332 -0.001369119 0.001033397 6 1 0.001797236 0.001125935 0.000609064 7 1 0.000266390 -0.000709960 -0.000759494 8 1 -0.000968215 0.004188285 -0.002785174 9 6 -0.000158063 0.000051294 0.000233628 10 1 0.000754513 0.000373053 0.000864429 11 6 -0.000217494 -0.000134694 0.000361213 12 1 0.000021023 -0.000012597 -0.000030277 13 1 -0.000334992 0.000561257 -0.003425323 14 1 0.001282430 -0.000230409 -0.002577187 15 6 -0.000984354 -0.000102188 0.004173857 16 1 -0.000403872 0.000019264 -0.002167159 17 6 0.001071541 0.000376595 0.007014158 18 1 -0.001342146 -0.001041799 -0.006028929 19 6 -0.001072836 -0.000426057 0.000780742 20 6 -0.000450100 -0.002322217 0.002878201 21 8 -0.000829147 -0.000640592 0.008812451 22 8 0.000580903 0.001552028 0.007202474 23 8 0.000773356 -0.000895527 0.001500097 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899022 RMS 0.002744540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003626912 RMS 0.000659503 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05167 0.00113 0.00201 0.00391 0.00505 Eigenvalues --- 0.00675 0.00735 0.00802 0.00914 0.01042 Eigenvalues --- 0.01159 0.01343 0.01410 0.01521 0.01782 Eigenvalues --- 0.01812 0.02012 0.02152 0.02198 0.02353 Eigenvalues --- 0.02582 0.02835 0.02929 0.03152 0.03222 Eigenvalues --- 0.03455 0.03779 0.04063 0.04319 0.04475 Eigenvalues --- 0.04928 0.05346 0.05866 0.07035 0.08438 Eigenvalues --- 0.10170 0.10568 0.10754 0.11657 0.15030 Eigenvalues --- 0.18571 0.22773 0.23897 0.25113 0.27265 Eigenvalues --- 0.28141 0.28876 0.30190 0.32223 0.33105 Eigenvalues --- 0.33793 0.34171 0.35975 0.36107 0.36319 Eigenvalues --- 0.37416 0.38138 0.46244 0.49413 0.55266 Eigenvalues --- 0.65013 0.88678 0.90396 Eigenvectors required to have negative eigenvalues: R7 R13 D113 D117 D110 1 0.48883 0.48791 -0.16013 0.14135 -0.13846 R8 R28 D127 D115 R14 1 0.13066 -0.12871 -0.12528 0.12107 0.11952 RFO step: Lambda0=3.170416449D-05 Lambda=-7.65627532D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.01532048 RMS(Int)= 0.00020259 Iteration 2 RMS(Cart)= 0.00016654 RMS(Int)= 0.00011517 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81988 0.00007 0.00000 -0.00165 -0.00176 2.81812 R2 2.87545 0.00006 0.00000 0.00003 0.00009 2.87554 R3 2.13031 0.00001 0.00000 -0.00020 -0.00020 2.13011 R4 2.12163 -0.00002 0.00000 0.00024 0.00038 2.12202 R5 2.63999 -0.00017 0.00000 -0.00147 -0.00150 2.63849 R6 2.07989 0.00013 0.00000 0.00038 0.00024 2.08013 R7 4.13968 0.00044 0.00000 -0.00607 -0.00593 4.13375 R8 4.98832 0.00235 0.00000 0.07326 0.07318 5.06150 R9 5.62313 0.00363 0.00000 0.12832 0.12816 5.75129 R10 2.82271 0.00009 0.00000 -0.00114 -0.00124 2.82147 R11 2.63916 -0.00015 0.00000 -0.00083 -0.00088 2.63828 R12 2.08471 0.00003 0.00000 -0.00024 -0.00033 2.08438 R13 4.09793 0.00046 0.00000 -0.00408 -0.00394 4.09399 R14 4.86059 0.00206 0.00000 0.06394 0.06387 4.92446 R15 5.68140 0.00295 0.00000 0.10106 0.10094 5.78233 R16 2.12615 0.00003 0.00000 0.00026 0.00026 2.12641 R17 2.12711 0.00003 0.00000 -0.00051 -0.00052 2.12658 R18 4.72771 0.00042 0.00000 0.02012 0.02032 4.74802 R19 4.32012 -0.00001 0.00000 0.00491 0.00508 4.32520 R20 4.28572 0.00149 0.00000 0.06106 0.06102 4.34674 R21 2.07562 0.00002 0.00000 0.00032 0.00032 2.07594 R22 2.64931 0.00022 0.00000 -0.00118 -0.00127 2.64804 R23 2.07707 0.00002 0.00000 0.00024 0.00024 2.07731 R24 4.90801 0.00184 0.00000 0.06964 0.06959 4.97760 R25 4.89220 0.00291 0.00000 0.11758 0.11762 5.00982 R26 5.10588 0.00322 0.00000 0.13877 0.13878 5.24466 R27 2.06105 0.00003 0.00000 0.00053 0.00053 2.06157 R28 2.65328 -0.00016 0.00000 0.00143 0.00163 2.65491 R29 2.80176 -0.00009 0.00000 0.00054 0.00073 2.80250 R30 2.06195 0.00002 0.00000 0.00017 0.00017 2.06213 R31 2.80407 -0.00013 0.00000 -0.00024 0.00005 2.80412 R32 2.30625 0.00028 0.00000 -0.00018 -0.00023 2.30603 R33 2.66997 0.00006 0.00000 -0.00030 -0.00044 2.66953 R34 2.30643 0.00044 0.00000 -0.00007 -0.00017 2.30626 R35 2.67124 0.00005 0.00000 -0.00118 -0.00128 2.66996 A1 1.96329 0.00004 0.00000 0.00235 0.00208 1.96537 A2 1.84939 0.00013 0.00000 0.00326 0.00334 1.85273 A3 1.95000 -0.00016 0.00000 -0.00448 -0.00442 1.94558 A4 1.89605 0.00000 0.00000 0.00087 0.00091 1.89696 A5 1.93186 0.00006 0.00000 -0.00048 -0.00036 1.93151 A6 1.86808 -0.00006 0.00000 -0.00139 -0.00142 1.86666 A7 2.02186 0.00033 0.00000 0.01000 0.01002 2.03188 A8 2.02664 0.00004 0.00000 0.00022 0.00015 2.02679 A9 1.88215 -0.00070 0.00000 -0.02312 -0.02329 1.85885 A10 1.45222 -0.00046 0.00000 -0.01656 -0.01658 1.43563 A11 1.40565 -0.00039 0.00000 -0.01145 -0.01157 1.39408 A12 2.15502 -0.00003 0.00000 -0.00545 -0.00545 2.14957 A13 1.56779 0.00027 0.00000 0.01110 0.01128 1.57907 A14 2.13533 -0.00003 0.00000 0.00260 0.00263 2.13796 A15 2.52582 -0.00027 0.00000 -0.00893 -0.00882 2.51700 A16 1.64722 -0.00040 0.00000 -0.00100 -0.00100 1.64622 A17 1.47281 -0.00032 0.00000 0.00193 0.00195 1.47476 A18 0.95837 -0.00053 0.00000 -0.01996 -0.02003 0.93834 A19 2.08583 0.00006 0.00000 0.00252 0.00248 2.08831 A20 2.01254 -0.00001 0.00000 0.00055 0.00055 2.01309 A21 1.82949 -0.00069 0.00000 -0.01695 -0.01709 1.81240 A22 1.44388 -0.00032 0.00000 -0.00760 -0.00765 1.43623 A23 1.48085 -0.00017 0.00000 -0.00238 -0.00251 1.47835 A24 2.12606 0.00014 0.00000 -0.00140 -0.00138 2.12469 A25 1.57062 0.00009 0.00000 0.00542 0.00555 1.57617 A26 2.18042 -0.00020 0.00000 -0.00245 -0.00240 2.17803 A27 2.48893 -0.00034 0.00000 -0.01152 -0.01144 2.47749 A28 1.63909 0.00006 0.00000 0.00633 0.00633 1.64542 A29 0.95399 -0.00041 0.00000 -0.01662 -0.01661 0.93738 A30 1.96789 0.00015 0.00000 0.00299 0.00302 1.97091 A31 1.91785 -0.00008 0.00000 -0.00214 -0.00212 1.91572 A32 1.88152 0.00010 0.00000 0.00532 0.00531 1.88682 A33 1.87110 0.00000 0.00000 0.00154 0.00150 1.87261 A34 1.97289 -0.00017 0.00000 -0.00790 -0.00798 1.96491 A35 1.84874 -0.00001 0.00000 -0.00008 0.00001 1.84875 A36 1.95424 0.00112 0.00000 0.03954 0.03966 1.99390 A37 1.84246 0.00058 0.00000 0.01803 0.01793 1.86039 A38 2.12987 0.00030 0.00000 0.00433 0.00409 2.13397 A39 2.12074 -0.00002 0.00000 -0.00155 -0.00153 2.11921 A40 2.04637 0.00006 0.00000 0.00199 0.00194 2.04831 A41 2.10436 -0.00007 0.00000 -0.00111 -0.00109 2.10327 A42 2.06010 0.00011 0.00000 0.00099 0.00094 2.06104 A43 2.10645 -0.00004 0.00000 -0.00037 -0.00035 2.10610 A44 2.09887 -0.00009 0.00000 -0.00036 -0.00033 2.09854 A45 1.61294 -0.00089 0.00000 -0.01892 -0.01909 1.59385 A46 1.91344 -0.00024 0.00000 -0.00578 -0.00593 1.90751 A47 2.21824 -0.00016 0.00000 -0.00416 -0.00434 2.21390 A48 2.11667 0.00028 0.00000 0.00276 0.00292 2.11959 A49 1.86296 0.00010 0.00000 0.00056 0.00056 1.86352 A50 1.82632 0.00032 0.00000 0.00701 0.00700 1.83332 A51 1.75906 -0.00151 0.00000 -0.03939 -0.03965 1.71942 A52 2.21719 -0.00030 0.00000 -0.00386 -0.00418 2.21301 A53 1.87588 0.00006 0.00000 -0.00037 -0.00057 1.87532 A54 2.08445 0.00066 0.00000 0.01122 0.01161 2.09606 A55 2.12099 -0.00004 0.00000 -0.00114 -0.00121 2.11978 A56 2.32252 0.00026 0.00000 0.00613 0.00633 2.32885 A57 1.90721 -0.00014 0.00000 -0.00104 -0.00103 1.90619 A58 2.04894 -0.00011 0.00000 -0.00409 -0.00436 2.04458 A59 0.93030 -0.00031 0.00000 -0.01201 -0.01206 0.91824 A60 1.96439 0.00031 0.00000 0.00937 0.00934 1.97373 A61 1.10360 -0.00041 0.00000 -0.01691 -0.01691 1.08669 A62 1.77077 -0.00074 0.00000 -0.02772 -0.02788 1.74290 A63 1.55246 0.00041 0.00000 0.01878 0.01906 1.57152 A64 1.21273 -0.00035 0.00000 -0.01839 -0.01837 1.19437 A65 2.31198 0.00018 0.00000 0.00503 0.00505 2.31703 A66 2.33548 0.00021 0.00000 0.00366 0.00386 2.33934 A67 1.89926 -0.00009 0.00000 -0.00007 0.00002 1.89928 A68 2.04360 -0.00009 0.00000 -0.00218 -0.00257 2.04103 A69 0.79882 -0.00050 0.00000 -0.01809 -0.01808 0.78073 A70 0.97620 -0.00046 0.00000 -0.01936 -0.01931 0.95689 A71 1.46130 -0.00071 0.00000 -0.03326 -0.03335 1.42795 A72 1.39109 -0.00063 0.00000 -0.02417 -0.02418 1.36691 A73 1.69480 -0.00018 0.00000 -0.00450 -0.00446 1.69034 A74 1.87427 0.00008 0.00000 0.00208 0.00209 1.87636 D1 -0.85143 0.00077 0.00000 0.02705 0.02712 -0.82431 D2 2.69283 -0.00004 0.00000 0.01698 0.01696 2.70979 D3 0.87234 0.00084 0.00000 0.03168 0.03164 0.90398 D4 1.29097 0.00057 0.00000 0.02341 0.02341 1.31438 D5 1.71450 0.00034 0.00000 0.01353 0.01361 1.72811 D6 1.21789 0.00086 0.00000 0.03145 0.03149 1.24938 D7 -1.52104 0.00006 0.00000 0.02137 0.02133 -1.49971 D8 2.94166 0.00093 0.00000 0.03608 0.03601 2.97766 D9 -2.92290 0.00066 0.00000 0.02780 0.02777 -2.89512 D10 -2.49937 0.00044 0.00000 0.01793 0.01798 -2.48139 D11 -3.03673 0.00078 0.00000 0.02939 0.02946 -3.00727 D12 0.50753 -0.00002 0.00000 0.01931 0.01930 0.52683 D13 -1.31296 0.00085 0.00000 0.03402 0.03398 -1.27898 D14 -0.89433 0.00058 0.00000 0.02574 0.02575 -0.86858 D15 -0.47080 0.00036 0.00000 0.01587 0.01595 -0.45485 D16 0.28685 -0.00038 0.00000 -0.02114 -0.02118 0.26568 D17 2.37295 -0.00033 0.00000 -0.01871 -0.01876 2.35418 D18 -1.90314 -0.00033 0.00000 -0.01701 -0.01695 -1.92009 D19 -1.75487 -0.00055 0.00000 -0.02710 -0.02711 -1.78198 D20 0.33122 -0.00051 0.00000 -0.02466 -0.02469 0.30653 D21 2.33833 -0.00051 0.00000 -0.02296 -0.02288 2.31544 D22 2.48202 -0.00051 0.00000 -0.02565 -0.02572 2.45630 D23 -1.71507 -0.00047 0.00000 -0.02322 -0.02331 -1.73838 D24 0.29203 -0.00047 0.00000 -0.02152 -0.02149 0.27054 D25 0.61119 0.00017 0.00000 0.00100 0.00084 0.61203 D26 -1.59141 0.00019 0.00000 0.00168 0.00173 -1.58969 D27 2.62836 0.00020 0.00000 0.00172 0.00167 2.63004 D28 -2.61274 -0.00082 0.00000 -0.01900 -0.01903 -2.63177 D29 0.69192 -0.00057 0.00000 -0.01430 -0.01435 0.67757 D30 0.09340 0.00008 0.00000 -0.00627 -0.00629 0.08711 D31 -2.88512 0.00033 0.00000 -0.00157 -0.00161 -2.88673 D32 1.75386 -0.00023 0.00000 -0.00042 -0.00038 1.75348 D33 -1.22466 0.00002 0.00000 0.00428 0.00429 -1.22037 D34 1.94791 -0.00043 0.00000 -0.00580 -0.00579 1.94212 D35 -1.03061 -0.00018 0.00000 -0.00110 -0.00112 -1.03172 D36 1.72245 -0.00029 0.00000 -0.00310 -0.00311 1.71934 D37 -1.25607 -0.00004 0.00000 0.00160 0.00156 -1.25451 D38 2.91891 0.00014 0.00000 -0.00249 -0.00247 2.91644 D39 -1.07800 -0.00058 0.00000 -0.01891 -0.01877 -1.09676 D40 -1.31889 0.00047 0.00000 0.00839 0.00827 -1.31061 D41 0.96739 -0.00025 0.00000 -0.00803 -0.00803 0.95937 D42 0.83779 0.00045 0.00000 0.00387 0.00379 0.84159 D43 3.12408 -0.00027 0.00000 -0.01254 -0.01251 3.11157 D44 1.80054 0.00041 0.00000 0.00591 0.00569 1.80623 D45 -2.19637 -0.00031 0.00000 -0.01051 -0.01061 -2.20697 D46 -0.75646 -0.00036 0.00000 -0.01138 -0.01135 -0.76781 D47 1.27460 -0.00027 0.00000 -0.00966 -0.00961 1.26500 D48 -2.80208 -0.00053 0.00000 -0.01410 -0.01403 -2.81611 D49 0.26707 -0.00007 0.00000 -0.00436 -0.00445 0.26262 D50 2.39598 -0.00025 0.00000 -0.00975 -0.00967 2.38631 D51 2.35759 -0.00034 0.00000 -0.01356 -0.01361 2.34398 D52 0.42499 -0.00023 0.00000 0.00427 0.00425 0.42924 D53 -1.68795 -0.00022 0.00000 0.00406 0.00402 -1.68393 D54 2.56459 -0.00011 0.00000 0.00759 0.00749 2.57207 D55 -3.07137 0.00037 0.00000 0.00879 0.00880 -3.06258 D56 1.09887 0.00038 0.00000 0.00858 0.00857 1.10744 D57 -0.93178 0.00049 0.00000 0.01210 0.01203 -0.91974 D58 -1.29593 0.00007 0.00000 0.00725 0.00720 -1.28873 D59 2.87432 0.00008 0.00000 0.00704 0.00696 2.88128 D60 0.84367 0.00019 0.00000 0.01056 0.01043 0.85410 D61 -1.77813 0.00019 0.00000 0.01113 0.01108 -1.76704 D62 2.39212 0.00020 0.00000 0.01092 0.01085 2.40297 D63 0.36147 0.00031 0.00000 0.01445 0.01432 0.37579 D64 -2.19206 0.00036 0.00000 0.02071 0.02063 -2.17143 D65 1.97819 0.00037 0.00000 0.02050 0.02040 1.99858 D66 -0.05247 0.00048 0.00000 0.02402 0.02387 -0.02860 D67 -0.63785 0.00043 0.00000 0.00870 0.00875 -0.62910 D68 2.70464 0.00055 0.00000 0.00730 0.00732 2.71196 D69 2.88228 -0.00018 0.00000 0.00341 0.00343 2.88570 D70 -0.05843 -0.00006 0.00000 0.00201 0.00200 -0.05643 D71 1.23121 -0.00031 0.00000 -0.00735 -0.00740 1.22380 D72 -1.70950 -0.00019 0.00000 -0.00875 -0.00883 -1.71833 D73 1.15257 -0.00011 0.00000 -0.00181 -0.00181 1.15076 D74 -1.78813 0.00001 0.00000 -0.00321 -0.00323 -1.79137 D75 1.54002 -0.00037 0.00000 -0.01018 -0.01001 1.53002 D76 -1.40068 -0.00025 0.00000 -0.01158 -0.01143 -1.41212 D77 0.95024 0.00003 0.00000 0.00255 0.00252 0.95276 D78 -3.00961 -0.00096 0.00000 -0.01948 -0.01935 -3.02896 D79 -1.15512 0.00005 0.00000 0.00090 0.00092 -1.15421 D80 1.16821 -0.00094 0.00000 -0.02113 -0.02096 1.14726 D81 3.00057 -0.00010 0.00000 0.00160 0.00152 3.00208 D82 -0.95928 -0.00109 0.00000 -0.02043 -0.02035 -0.97963 D83 2.21472 0.00018 0.00000 0.00508 0.00527 2.21999 D84 -1.74513 -0.00082 0.00000 -0.01695 -0.01660 -1.76172 D85 -0.20120 -0.00023 0.00000 -0.01002 -0.01006 -0.21127 D86 0.53005 -0.00006 0.00000 0.00089 0.00087 0.53092 D87 -2.31481 -0.00002 0.00000 -0.00689 -0.00691 -2.32172 D88 -1.58355 0.00015 0.00000 0.00403 0.00402 -1.57953 D89 1.76487 -0.00046 0.00000 -0.02203 -0.02235 1.74253 D90 1.14562 -0.00062 0.00000 -0.02630 -0.02639 1.11922 D91 -0.42214 -0.00061 0.00000 -0.02438 -0.02464 -0.44678 D92 -1.04140 -0.00076 0.00000 -0.02865 -0.02869 -1.07009 D93 -2.46601 -0.00051 0.00000 -0.02195 -0.02220 -2.48821 D94 -3.08527 -0.00066 0.00000 -0.02622 -0.02625 -3.11151 D95 -0.38233 -0.00007 0.00000 0.00104 0.00092 -0.38141 D96 -0.81616 0.00013 0.00000 0.00667 0.00632 -0.80984 D97 0.61142 -0.00015 0.00000 -0.00004 0.00009 0.61151 D98 0.27660 0.00036 0.00000 0.01505 0.01521 0.29181 D99 0.74176 0.00030 0.00000 0.01397 0.01423 0.75599 D100 -0.30225 0.00043 0.00000 0.02622 0.02608 -0.27617 D101 2.04785 0.00063 0.00000 0.03018 0.03009 2.07794 D102 -0.60550 0.00044 0.00000 0.02092 0.02086 -0.58465 D103 0.05836 0.00004 0.00000 -0.00200 -0.00199 0.05637 D104 2.99997 -0.00007 0.00000 -0.00061 -0.00057 2.99940 D105 -2.92177 0.00028 0.00000 0.00270 0.00269 -2.91909 D106 0.01984 0.00017 0.00000 0.00409 0.00410 0.02394 D107 -2.71618 -0.00036 0.00000 -0.01726 -0.01722 -2.73340 D108 0.11485 0.00012 0.00000 0.00355 0.00355 0.11840 D109 -1.91091 0.00215 0.00000 0.05509 0.05520 -1.85571 D110 1.71933 0.00105 0.00000 0.03663 0.03672 1.75605 D111 2.01753 -0.00145 0.00000 -0.03105 -0.03114 1.98638 D112 -0.00824 0.00058 0.00000 0.02049 0.02050 0.01226 D113 -2.66118 -0.00052 0.00000 0.00203 0.00202 -2.65916 D114 -1.55847 -0.00081 0.00000 -0.03209 -0.03219 -1.59066 D115 2.69895 0.00121 0.00000 0.01946 0.01945 2.71841 D116 0.04601 0.00011 0.00000 0.00099 0.00097 0.04699 D117 -0.60156 0.00061 0.00000 0.01557 0.01550 -0.58605 D118 2.64791 0.00050 0.00000 0.00401 0.00390 2.65182 D119 2.94368 0.00015 0.00000 0.01859 0.01864 2.96232 D120 -0.09003 0.00004 0.00000 0.00703 0.00703 -0.08300 D121 -1.27686 -0.00061 0.00000 -0.02433 -0.02412 -1.30098 D122 -2.24539 -0.00039 0.00000 -0.01157 -0.01174 -2.25713 D123 -3.01699 -0.00053 0.00000 -0.02467 -0.02468 -3.04168 D124 0.01221 -0.00022 0.00000 -0.00860 -0.00859 0.00362 D125 2.30951 -0.00131 0.00000 -0.03647 -0.03622 2.27329 D126 1.34098 -0.00109 0.00000 -0.02371 -0.02383 1.31714 D127 0.56938 -0.00123 0.00000 -0.03682 -0.03678 0.53260 D128 -2.68461 -0.00092 0.00000 -0.02075 -0.02068 -2.70529 D129 -1.53011 0.00055 0.00000 0.01321 0.01311 -1.51700 D130 -0.54504 0.00019 0.00000 -0.00137 -0.00108 -0.54611 D131 1.49676 0.00067 0.00000 0.02571 0.02564 1.52241 D132 2.48183 0.00031 0.00000 0.01113 0.01146 2.49330 D133 0.31667 -0.00004 0.00000 -0.00319 -0.00313 0.31354 D134 -0.97407 0.00052 0.00000 0.01628 0.01623 -0.95784 D135 1.38803 -0.00074 0.00000 -0.03175 -0.03166 1.35638 D136 0.09729 -0.00018 0.00000 -0.01228 -0.01229 0.08500 D137 -1.66485 -0.00086 0.00000 -0.04195 -0.04184 -1.70669 D138 -2.95559 -0.00030 0.00000 -0.02247 -0.02247 -2.97807 D139 1.00748 -0.00021 0.00000 -0.00773 -0.00777 0.99971 D140 1.31148 -0.00028 0.00000 -0.01155 -0.01153 1.29995 D141 -0.06816 0.00024 0.00000 0.01277 0.01278 -0.05538 D142 2.98241 0.00051 0.00000 0.02619 0.02619 3.00860 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.095210 0.001800 NO RMS Displacement 0.015363 0.001200 NO Predicted change in Energy=-3.310907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065939 -0.318433 -0.373868 2 6 0 -1.620604 -0.644432 -0.543157 3 6 0 -2.145759 2.002837 -0.656025 4 6 0 -3.316301 1.176224 -0.236775 5 1 0 -3.581817 -0.687054 -1.305843 6 1 0 -3.514615 -0.876417 0.491174 7 1 0 -4.186880 1.477040 -0.883141 8 1 0 -3.633121 1.381995 0.823260 9 6 0 -0.918474 0.114196 -1.481747 10 1 0 -0.055981 -0.298879 -2.022362 11 6 0 -1.219954 1.480364 -1.561040 12 1 0 -0.607427 2.147153 -2.184405 13 1 0 -2.254831 3.089262 -0.499793 14 1 0 -1.311953 -1.654468 -0.232949 15 6 0 -0.562081 0.359308 1.086911 16 1 0 0.344158 -0.213446 0.884850 17 6 0 -0.726194 1.748888 0.960711 18 1 0 0.024898 2.468460 0.630768 19 6 0 -1.563406 -0.101508 2.079048 20 6 0 -1.781106 2.161193 1.919383 21 8 0 -1.950655 -1.204193 2.430112 22 8 0 -2.356922 3.213005 2.146431 23 8 0 -2.236835 1.018814 2.614737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491283 0.000000 3 C 2.512894 2.701214 0.000000 4 C 1.521668 2.506800 1.493060 0.000000 5 H 1.127204 2.104724 3.117698 2.164535 0.000000 6 H 1.122923 2.170469 3.388206 2.186910 1.808216 7 H 2.177060 3.346939 2.119957 1.125250 2.286500 8 H 2.155520 3.166027 2.187687 1.125340 2.969289 9 C 2.454826 1.396229 2.398961 2.903005 2.786816 10 H 3.431874 2.180711 3.395872 3.999243 3.618784 11 C 2.837729 2.389846 1.396118 2.498169 3.215777 12 H 3.924466 3.393106 2.173301 3.474761 4.201380 13 H 3.505158 3.787426 1.103007 2.203545 4.083034 14 H 2.209370 1.100758 3.774931 3.468464 2.690590 15 C 2.976998 2.187485 2.871768 3.163104 3.992362 16 H 3.636503 2.466829 3.672314 4.072859 4.520699 17 C 3.395486 2.964721 2.166447 2.910425 4.384708 18 H 4.281277 3.711586 2.566007 3.685935 5.168764 19 C 2.884693 2.678432 3.499717 3.173054 3.984260 20 C 3.613632 3.736495 2.605911 2.824181 4.664456 21 O 3.144954 3.043451 4.455036 3.826704 4.109195 22 O 4.396097 4.759818 3.059878 3.278499 5.350610 23 O 3.377485 3.621937 3.416794 3.053055 4.482177 6 7 8 9 10 6 H 0.000000 7 H 2.807035 0.000000 8 H 2.285771 1.796521 0.000000 9 C 3.407885 3.591400 3.780170 0.000000 10 H 4.314344 4.638539 4.870199 1.098540 0.000000 11 C 3.877044 3.043388 3.393809 1.401282 2.175628 12 H 4.975183 3.867147 4.334321 2.173337 2.512653 13 H 4.277345 2.545393 2.562209 3.406039 4.316557 14 H 2.445698 4.300500 3.965288 2.200567 2.572370 15 C 3.255669 4.274295 3.247567 2.604823 3.218218 16 H 3.935053 5.149159 4.285787 2.702290 2.935863 17 C 3.858495 3.930654 2.933212 2.945300 3.679845 18 H 4.871944 4.584093 3.820807 3.300792 3.834554 19 C 2.632307 4.260163 2.839278 3.625152 4.374111 20 C 3.777818 3.756321 2.288797 4.062267 4.956346 21 O 2.512546 4.813248 3.478654 4.255137 4.922795 22 O 4.561086 3.942160 2.594622 4.983516 5.916629 23 O 3.119959 4.030855 2.300196 4.397454 5.291043 11 12 13 14 15 11 C 0.000000 12 H 1.099264 0.000000 13 H 2.187640 2.537603 0.000000 14 H 3.405798 4.330919 4.843882 0.000000 15 C 2.949781 3.728264 3.582692 2.521831 0.000000 16 H 3.361222 3.987263 4.424913 2.463477 1.090937 17 C 2.583628 3.172456 2.503279 3.653870 1.404917 18 H 2.707399 2.903148 2.619299 4.419469 2.236321 19 C 3.983781 4.914000 4.160468 2.796469 1.483017 20 C 3.590510 4.268348 2.634035 4.405894 2.329339 21 O 4.865189 5.859142 5.206786 2.775352 2.485329 22 O 4.247362 4.790920 2.651082 5.517762 3.533784 23 O 4.322521 5.192291 3.739970 4.013871 2.360933 16 17 18 19 20 16 H 0.000000 17 C 2.236551 0.000000 18 H 2.712766 1.091231 0.000000 19 C 2.253317 2.318527 3.350367 0.000000 20 C 3.350509 1.483876 2.239775 2.278749 0.000000 21 O 2.938636 3.518399 4.541897 1.220296 3.408139 22 O 4.541804 2.491756 2.919701 3.408842 1.220420 23 O 3.342529 2.356024 3.339618 1.412654 1.412882 21 22 23 21 O 0.000000 22 O 4.444904 0.000000 23 O 2.248943 2.246821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168376 0.797355 -1.372657 2 6 0 -1.541502 1.130325 0.032275 3 6 0 -0.923653 -1.474595 -0.327194 4 6 0 -0.630298 -0.618867 -1.515008 5 1 0 -2.114985 0.886612 -1.978094 6 1 0 -0.440046 1.542064 -1.792061 7 1 0 -1.098915 -1.115841 -2.409212 8 1 0 0.470512 -0.553853 -1.739468 9 6 0 -2.311200 0.183949 0.711535 10 1 0 -3.013117 0.478406 1.503619 11 6 0 -2.009938 -1.167193 0.494167 12 1 0 -2.492029 -1.946480 1.101357 13 1 0 -0.484458 -2.486037 -0.353967 14 1 0 -1.529597 2.198777 0.296729 15 6 0 0.192792 0.634851 1.269942 16 1 0 -0.228168 1.173712 2.119980 17 6 0 0.442914 -0.745154 1.187369 18 1 0 0.244672 -1.492572 1.957337 19 6 0 1.116748 1.295051 0.316118 20 6 0 1.563808 -0.937917 0.234308 21 8 0 1.205011 2.433233 -0.115011 22 8 0 2.103076 -1.917780 -0.254039 23 8 0 1.979209 0.325594 -0.242368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025044 0.9557232 0.7311682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6890320203 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) = -0.418395117281E-01 A.U. after 15 cycles Convg = 0.6686D-08 -V/T = 0.9991 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=2.60D-01 Max=4.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.92D-03 Max=1.11D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-03 Max=4.93D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.90D-04 Max=5.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.95D-05 Max=9.19D-04 LinEq1: Iter= 6 NonCon= 72 RMS=2.04D-05 Max=3.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.03D-06 Max=8.21D-05 LinEq1: Iter= 8 NonCon= 53 RMS=1.04D-06 Max=1.56D-05 LinEq1: Iter= 9 NonCon= 9 RMS=2.11D-07 Max=2.23D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.99D-08 Max=1.60D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=3.92D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000185977 0.000547339 0.000463034 2 6 0.000635517 0.000173045 -0.008139826 3 6 -0.000269533 0.000950477 -0.005909431 4 6 0.000337177 -0.002228339 0.000283744 5 1 -0.000853066 -0.001197130 0.000943305 6 1 0.001504354 0.001142166 0.000543612 7 1 0.000270617 -0.000640526 -0.000695397 8 1 -0.000923690 0.003572919 -0.002404663 9 6 -0.000101808 0.000089831 0.000254116 10 1 0.000507296 0.000250753 0.000590130 11 6 -0.000113408 0.000042919 0.000239372 12 1 -0.000029357 -0.000008866 -0.000065399 13 1 -0.000302147 0.000491356 -0.003082438 14 1 0.000956526 -0.000379289 -0.002648199 15 6 -0.000874070 0.000030569 0.002726945 16 1 -0.000291101 -0.000027228 -0.001308611 17 6 0.001001387 0.000068465 0.004985136 18 1 -0.001146312 -0.000682009 -0.004135076 19 6 -0.000968158 -0.000252403 0.000510017 20 6 -0.000253074 -0.001821114 0.002397545 21 8 -0.000446166 -0.000578186 0.007327576 22 8 0.000589444 0.001261429 0.005846905 23 8 0.000583596 -0.000806180 0.001277603 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139826 RMS 0.002127847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002892897 RMS 0.000520114 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05113 0.00104 0.00189 0.00359 0.00453 Eigenvalues --- 0.00632 0.00693 0.00785 0.00898 0.01030 Eigenvalues --- 0.01154 0.01325 0.01403 0.01522 0.01767 Eigenvalues --- 0.01830 0.01994 0.02174 0.02206 0.02362 Eigenvalues --- 0.02563 0.02831 0.02929 0.03194 0.03198 Eigenvalues --- 0.03462 0.03781 0.04075 0.04282 0.04486 Eigenvalues --- 0.04974 0.05362 0.05914 0.07031 0.08491 Eigenvalues --- 0.10144 0.10587 0.10779 0.11681 0.15188 Eigenvalues --- 0.18665 0.22786 0.23899 0.25213 0.27251 Eigenvalues --- 0.28070 0.28970 0.30396 0.32318 0.33175 Eigenvalues --- 0.33833 0.34255 0.35999 0.36124 0.36330 Eigenvalues --- 0.37382 0.38104 0.46326 0.49614 0.55318 Eigenvalues --- 0.65060 0.88994 0.90633 Eigenvectors required to have negative eigenvalues: R7 R13 D113 D117 R8 1 0.48779 0.48504 -0.16438 0.14358 0.14250 D110 R28 R14 D127 D115 1 -0.13490 -0.12986 0.12805 -0.12713 0.12489 RFO step: Lambda0=2.250058930D-05 Lambda=-5.95948682D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.01510151 RMS(Int)= 0.00019326 Iteration 2 RMS(Cart)= 0.00015982 RMS(Int)= 0.00010576 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81812 0.00010 0.00000 -0.00124 -0.00135 2.81677 R2 2.87554 0.00004 0.00000 0.00010 0.00017 2.87571 R3 2.13011 0.00000 0.00000 -0.00022 -0.00022 2.12988 R4 2.12202 -0.00003 0.00000 0.00024 0.00037 2.12239 R5 2.63849 -0.00012 0.00000 -0.00117 -0.00121 2.63728 R6 2.08013 0.00013 0.00000 0.00040 0.00027 2.08041 R7 4.13375 0.00038 0.00000 -0.00586 -0.00572 4.12803 R8 5.06150 0.00184 0.00000 0.07024 0.07018 5.13168 R9 5.75129 0.00289 0.00000 0.12614 0.12595 5.87724 R10 2.82147 0.00010 0.00000 -0.00106 -0.00115 2.82032 R11 2.63828 -0.00010 0.00000 -0.00082 -0.00087 2.63741 R12 2.08438 0.00004 0.00000 -0.00023 -0.00031 2.08407 R13 4.09399 0.00042 0.00000 -0.00139 -0.00124 4.09275 R14 4.92446 0.00162 0.00000 0.06209 0.06203 4.98649 R15 5.78233 0.00236 0.00000 0.09815 0.09801 5.88034 R16 2.12641 0.00002 0.00000 0.00020 0.00020 2.12662 R17 2.12658 0.00003 0.00000 -0.00038 -0.00040 2.12618 R18 4.74802 0.00041 0.00000 0.02326 0.02343 4.77145 R19 4.32520 0.00010 0.00000 0.01100 0.01115 4.33635 R20 4.34674 0.00127 0.00000 0.06599 0.06593 4.41267 R21 2.07594 0.00001 0.00000 0.00030 0.00030 2.07624 R22 2.64804 0.00021 0.00000 -0.00126 -0.00135 2.64669 R23 2.07731 0.00002 0.00000 0.00019 0.00019 2.07750 R24 4.97760 0.00155 0.00000 0.07217 0.07213 5.04974 R25 5.00982 0.00242 0.00000 0.11855 0.11859 5.12841 R26 5.24466 0.00275 0.00000 0.14343 0.14347 5.38812 R27 2.06157 0.00001 0.00000 0.00057 0.00057 2.06215 R28 2.65491 -0.00017 0.00000 0.00140 0.00160 2.65651 R29 2.80250 -0.00007 0.00000 0.00117 0.00137 2.80386 R30 2.06213 0.00001 0.00000 0.00027 0.00027 2.06240 R31 2.80412 -0.00012 0.00000 0.00025 0.00050 2.80462 R32 2.30603 0.00023 0.00000 -0.00010 -0.00013 2.30589 R33 2.66953 0.00005 0.00000 -0.00055 -0.00068 2.66885 R34 2.30626 0.00035 0.00000 -0.00003 -0.00011 2.30615 R35 2.66996 0.00004 0.00000 -0.00119 -0.00127 2.66869 A1 1.96537 0.00004 0.00000 0.00251 0.00221 1.96758 A2 1.85273 0.00010 0.00000 0.00312 0.00322 1.85595 A3 1.94558 -0.00014 0.00000 -0.00430 -0.00428 1.94131 A4 1.89696 0.00000 0.00000 0.00093 0.00096 1.89792 A5 1.93151 0.00004 0.00000 -0.00077 -0.00059 1.93092 A6 1.86666 -0.00004 0.00000 -0.00138 -0.00142 1.86523 A7 2.03188 0.00025 0.00000 0.00944 0.00947 2.04135 A8 2.02679 0.00003 0.00000 0.00003 0.00001 2.02680 A9 1.85885 -0.00057 0.00000 -0.02305 -0.02320 1.83565 A10 1.43563 -0.00037 0.00000 -0.01632 -0.01634 1.41929 A11 1.39408 -0.00030 0.00000 -0.01037 -0.01050 1.38358 A12 2.14957 -0.00006 0.00000 -0.00677 -0.00679 2.14278 A13 1.57907 0.00023 0.00000 0.01115 0.01133 1.59040 A14 2.13796 -0.00001 0.00000 0.00277 0.00281 2.14077 A15 2.51700 -0.00020 0.00000 -0.00888 -0.00878 2.50822 A16 1.64622 -0.00021 0.00000 0.00346 0.00347 1.64969 A17 1.47476 -0.00014 0.00000 0.00620 0.00621 1.48097 A18 0.93834 -0.00043 0.00000 -0.01991 -0.01998 0.91836 A19 2.08831 0.00005 0.00000 0.00235 0.00233 2.09064 A20 2.01309 0.00001 0.00000 0.00087 0.00089 2.01398 A21 1.81240 -0.00052 0.00000 -0.01543 -0.01557 1.79684 A22 1.43623 -0.00022 0.00000 -0.00649 -0.00656 1.42967 A23 1.47835 -0.00010 0.00000 -0.00154 -0.00166 1.47668 A24 2.12469 0.00006 0.00000 -0.00264 -0.00263 2.12205 A25 1.57617 0.00010 0.00000 0.00540 0.00552 1.58169 A26 2.17803 -0.00014 0.00000 -0.00246 -0.00241 2.17562 A27 2.47749 -0.00027 0.00000 -0.01146 -0.01137 2.46612 A28 1.64542 0.00008 0.00000 0.00775 0.00777 1.65318 A29 0.93738 -0.00034 0.00000 -0.01639 -0.01637 0.92101 A30 1.97091 0.00010 0.00000 0.00266 0.00266 1.97357 A31 1.91572 -0.00006 0.00000 -0.00192 -0.00191 1.91382 A32 1.88682 0.00010 0.00000 0.00529 0.00533 1.89215 A33 1.87261 0.00001 0.00000 0.00133 0.00132 1.87393 A34 1.96491 -0.00017 0.00000 -0.00787 -0.00798 1.95692 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D72 -1.71833 -0.00018 0.00000 -0.00922 -0.00929 -1.72762 D73 1.15076 -0.00007 0.00000 -0.00109 -0.00109 1.14967 D74 -1.79137 -0.00002 0.00000 -0.00394 -0.00397 -1.79534 D75 1.53002 -0.00023 0.00000 -0.00857 -0.00842 1.52159 D76 -1.41212 -0.00018 0.00000 -0.01143 -0.01130 -1.42342 D77 0.95276 0.00005 0.00000 0.00298 0.00296 0.95572 D78 -3.02896 -0.00063 0.00000 -0.01384 -0.01376 -3.04272 D79 -1.15421 0.00004 0.00000 0.00132 0.00133 -1.15287 D80 1.14726 -0.00063 0.00000 -0.01550 -0.01538 1.13188 D81 3.00208 -0.00003 0.00000 0.00307 0.00299 3.00507 D82 -0.97963 -0.00071 0.00000 -0.01375 -0.01373 -0.99336 D83 2.21999 0.00019 0.00000 0.00599 0.00617 2.22616 D84 -1.76172 -0.00049 0.00000 -0.01083 -0.01055 -1.77227 D85 -0.21127 -0.00020 0.00000 -0.01096 -0.01100 -0.22227 D86 0.53092 -0.00004 0.00000 0.00130 0.00129 0.53222 D87 -2.32172 -0.00007 0.00000 -0.00851 -0.00854 -2.33026 D88 -1.57953 0.00010 0.00000 0.00375 0.00375 -1.57578 D89 1.74253 -0.00043 0.00000 -0.02452 -0.02485 1.71767 D90 1.11922 -0.00054 0.00000 -0.02718 -0.02723 1.09199 D91 -0.44678 -0.00052 0.00000 -0.02638 -0.02664 -0.47343 D92 -1.07009 -0.00063 0.00000 -0.02905 -0.02902 -1.09911 D93 -2.48821 -0.00045 0.00000 -0.02398 -0.02424 -2.51245 D94 -3.11151 -0.00056 0.00000 -0.02665 -0.02662 -3.13813 D95 -0.38141 -0.00005 0.00000 0.00228 0.00217 -0.37924 D96 -0.80984 0.00009 0.00000 0.00688 0.00658 -0.80326 D97 0.61151 -0.00006 0.00000 0.00363 0.00381 0.61531 D98 0.29181 0.00032 0.00000 0.01642 0.01658 0.30839 D99 0.75599 0.00028 0.00000 0.01586 0.01610 0.77210 D100 -0.27617 0.00038 0.00000 0.02786 0.02773 -0.24845 D101 2.07794 0.00052 0.00000 0.03114 0.03105 2.10899 D102 -0.58465 0.00040 0.00000 0.02198 0.02191 -0.56273 D103 0.05637 0.00001 0.00000 -0.00331 -0.00330 0.05307 D104 2.99940 -0.00004 0.00000 -0.00049 -0.00046 2.99895 D105 -2.91909 0.00017 0.00000 -0.00068 -0.00069 -2.91978 D106 0.02394 0.00012 0.00000 0.00214 0.00215 0.02609 D107 -2.73340 -0.00033 0.00000 -0.01748 -0.01744 -2.75083 D108 0.11840 0.00009 0.00000 0.00275 0.00276 0.12117 D109 -1.85571 0.00152 0.00000 0.04428 0.04438 -1.81134 D110 1.75605 0.00080 0.00000 0.03402 0.03410 1.79015 D111 1.98638 -0.00098 0.00000 -0.02433 -0.02440 1.96198 D112 0.01226 0.00045 0.00000 0.01720 0.01722 0.02948 D113 -2.65916 -0.00027 0.00000 0.00694 0.00694 -2.65222 D114 -1.59066 -0.00066 0.00000 -0.03199 -0.03208 -1.62273 D115 2.71841 0.00078 0.00000 0.00954 0.00954 2.72795 D116 0.04699 0.00006 0.00000 -0.00072 -0.00074 0.04625 D117 -0.58605 0.00044 0.00000 0.01446 0.01443 -0.57162 D118 2.65182 0.00028 0.00000 0.00052 0.00044 2.65226 D119 2.96232 0.00022 0.00000 0.02274 0.02281 2.98513 D120 -0.08300 0.00007 0.00000 0.00881 0.00882 -0.07418 D121 -1.30098 -0.00046 0.00000 -0.02362 -0.02344 -1.32443 D122 -2.25713 -0.00028 0.00000 -0.01017 -0.01034 -2.26747 D123 -3.04168 -0.00046 0.00000 -0.02455 -0.02457 -3.06625 D124 0.00362 -0.00015 0.00000 -0.00753 -0.00752 -0.00390 D125 2.27329 -0.00094 0.00000 -0.03004 -0.02981 2.24348 D126 1.31714 -0.00075 0.00000 -0.01660 -0.01670 1.30044 D127 0.53260 -0.00093 0.00000 -0.03097 -0.03094 0.50166 D128 -2.70529 -0.00062 0.00000 -0.01395 -0.01388 -2.71918 D129 -1.51700 0.00036 0.00000 0.00890 0.00881 -1.50819 D130 -0.54611 0.00008 0.00000 -0.00465 -0.00434 -0.55046 D131 1.52241 0.00052 0.00000 0.02387 0.02383 1.54623 D132 2.49330 0.00025 0.00000 0.01032 0.01068 2.50397 D133 0.31354 -0.00004 0.00000 -0.00409 -0.00405 0.30949 D134 -0.95784 0.00038 0.00000 0.01395 0.01390 -0.94393 D135 1.35638 -0.00059 0.00000 -0.03146 -0.03138 1.32500 D136 0.08500 -0.00016 0.00000 -0.01341 -0.01343 0.07157 D137 -1.70669 -0.00073 0.00000 -0.04339 -0.04330 -1.74998 D138 -2.97807 -0.00031 0.00000 -0.02534 -0.02534 -3.00341 D139 0.99971 -0.00015 0.00000 -0.00635 -0.00637 0.99334 D140 1.29995 -0.00022 0.00000 -0.01024 -0.01022 1.28974 D141 -0.05538 0.00019 0.00000 0.01287 0.01288 -0.04250 D142 3.00860 0.00045 0.00000 0.02689 0.02690 3.03550 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.094993 0.001800 NO RMS Displacement 0.015138 0.001200 NO Predicted change in Energy=-2.592854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058276 -0.315879 -0.371300 2 6 0 -1.616162 -0.641734 -0.560828 3 6 0 -2.143540 2.007212 -0.671485 4 6 0 -3.312458 1.179720 -0.251605 5 1 0 -3.593347 -0.702181 -1.284970 6 1 0 -3.485902 -0.861947 0.512069 7 1 0 -4.181355 1.469490 -0.905426 8 1 0 -3.632038 1.402521 0.803924 9 6 0 -0.912679 0.120420 -1.494582 10 1 0 -0.047196 -0.290882 -2.032084 11 6 0 -1.212942 1.486245 -1.571731 12 1 0 -0.597952 2.154139 -2.191659 13 1 0 -2.254362 3.093880 -0.519402 14 1 0 -1.304667 -1.654530 -0.262158 15 6 0 -0.584221 0.349539 1.089727 16 1 0 0.321237 -0.221657 0.878337 17 6 0 -0.747608 1.739984 0.962714 18 1 0 -0.001277 2.453539 0.609263 19 6 0 -1.569112 -0.107046 2.101166 20 6 0 -1.785413 2.156289 1.938584 21 8 0 -1.942125 -1.205228 2.480381 22 8 0 -2.342215 3.212622 2.190414 23 8 0 -2.238187 1.015393 2.636933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490569 0.000000 3 C 2.514678 2.703199 0.000000 4 C 1.521760 2.508134 1.492451 0.000000 5 H 1.127086 2.106489 3.133546 2.165247 0.000000 6 H 1.123118 2.166917 3.381539 2.186707 1.807324 7 H 2.175808 3.340094 2.120510 1.125358 2.281657 8 H 2.159457 3.178881 2.181309 1.125128 2.965593 9 C 2.460834 1.395587 2.398435 2.902766 2.811866 10 H 3.438812 2.179300 3.395161 3.999339 3.647264 11 C 2.844987 2.390149 1.395658 2.498932 3.246194 12 H 3.932924 3.393121 2.172869 3.475895 4.237103 13 H 3.506376 3.789964 1.102841 2.203472 4.097445 14 H 2.208855 1.100903 3.778836 3.473372 2.681636 15 C 2.949293 2.184458 2.877711 3.151452 3.974939 16 H 3.604383 2.449730 3.666733 4.055166 4.498308 17 C 3.368287 2.957727 2.165789 2.892563 4.372011 18 H 4.239862 3.682076 2.535511 3.650703 5.142923 19 C 2.893840 2.715569 3.533786 3.198523 3.989690 20 C 3.614880 3.755614 2.638738 2.842970 4.672341 21 O 3.188858 3.110101 4.504952 3.876795 4.142156 22 O 4.418760 4.790881 3.111744 3.322275 5.382314 23 O 3.390325 3.654950 3.455183 3.086214 4.490862 6 7 8 9 10 6 H 0.000000 7 H 2.815767 0.000000 8 H 2.287870 1.796695 0.000000 9 C 3.407810 3.584876 3.784419 0.000000 10 H 4.315498 4.632443 4.874592 1.098699 0.000000 11 C 3.875897 3.042321 3.391574 1.400568 2.174642 12 H 4.974653 3.868322 4.329449 2.172782 2.511359 13 H 4.269565 2.549698 2.551447 3.404784 4.314673 14 H 2.446508 4.295186 3.987323 2.196125 2.563865 15 C 3.197051 4.263133 3.237228 2.615155 3.231755 16 H 3.877941 5.129827 4.274562 2.696351 2.934465 17 C 3.804126 3.918384 2.908441 2.947633 3.685623 18 H 4.810873 4.553646 3.784833 3.271126 3.809288 19 C 2.601766 4.283558 2.866582 3.662246 4.408376 20 C 3.746512 3.781616 2.294698 4.085713 4.977575 21 O 2.524943 4.861271 3.530817 4.314792 4.978868 22 O 4.552688 4.000646 2.619630 5.018414 5.947364 23 O 3.097781 4.065762 2.335083 4.430278 5.320387 11 12 13 14 15 11 C 0.000000 12 H 1.099365 0.000000 13 H 2.185507 2.534413 0.000000 14 H 3.404095 4.327629 4.849277 0.000000 15 C 2.961546 3.744899 3.593060 2.522484 0.000000 16 H 3.357599 3.989259 4.424949 2.448962 1.091240 17 C 2.589273 3.184963 2.509982 3.651486 1.405762 18 H 2.675916 2.879379 2.600061 4.397093 2.235506 19 C 4.019404 4.948177 4.193193 2.837242 1.483741 20 C 3.619253 4.297554 2.672206 4.426818 2.329757 21 O 4.918877 5.909323 5.251526 2.851271 2.489000 22 O 4.290614 4.833777 2.713839 5.548043 3.535435 23 O 4.357257 5.225171 3.779262 4.050269 2.360680 16 17 18 19 20 16 H 0.000000 17 C 2.235529 0.000000 18 H 2.707968 1.091375 0.000000 19 C 2.254300 2.320013 3.352682 0.000000 20 C 3.349138 1.484140 2.244681 2.279452 0.000000 21 O 2.942238 3.521997 4.544728 1.220225 3.408504 22 O 4.539801 2.493728 2.925105 3.409670 1.220363 23 O 3.342694 2.355815 3.344170 1.412295 1.412210 21 22 23 21 O 0.000000 22 O 4.445397 0.000000 23 O 2.245734 2.244552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148233 0.824512 -1.368145 2 6 0 -1.531996 1.165854 0.031142 3 6 0 -0.987092 -1.457822 -0.324791 4 6 0 -0.667742 -0.612180 -1.512358 5 1 0 -2.075977 0.960605 -1.993519 6 1 0 -0.379556 1.540654 -1.765225 7 1 0 -1.159767 -1.087973 -2.405646 8 1 0 0.434447 -0.597337 -1.737909 9 6 0 -2.324054 0.241319 0.713449 10 1 0 -3.014609 0.556715 1.507677 11 6 0 -2.060113 -1.117530 0.500248 12 1 0 -2.561777 -1.881466 1.111263 13 1 0 -0.581270 -2.482939 -0.351292 14 1 0 -1.501332 2.234135 0.295383 15 6 0 0.205464 0.638182 1.245495 16 1 0 -0.208982 1.186948 2.092783 17 6 0 0.414791 -0.749659 1.166474 18 1 0 0.170520 -1.489399 1.930814 19 6 0 1.167258 1.270612 0.309295 20 6 0 1.546500 -0.975786 0.233322 21 8 0 1.316002 2.407806 -0.107375 22 8 0 2.080876 -1.969531 -0.231650 23 8 0 2.001824 0.273605 -0.242115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057201 0.9424453 0.7204204 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 474.7880055626 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) = -0.444375038461E-01 A.U. after 15 cycles Convg = 0.5675D-08 -V/T = 0.9991 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=2.61D-01 Max=4.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.78D-03 Max=1.08D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-03 Max=4.95D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.93D-04 Max=5.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.88D-05 Max=8.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.97D-05 Max=3.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.82D-06 Max=7.97D-05 LinEq1: Iter= 8 NonCon= 54 RMS=1.00D-06 Max=1.57D-05 LinEq1: Iter= 9 NonCon= 7 RMS=2.07D-07 Max=2.32D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.02D-08 Max=1.58D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.49D-09 Max=4.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000142175 0.000391044 0.000280964 2 6 0.000587786 0.000173145 -0.005953847 3 6 -0.000214935 0.000634326 -0.004280492 4 6 0.000086323 -0.001808183 0.000131603 5 1 -0.000696163 -0.001027085 0.000844722 6 1 0.001222975 0.001123155 0.000471314 7 1 0.000266543 -0.000562555 -0.000622863 8 1 -0.000887290 0.002957015 -0.002049606 9 6 -0.000037900 0.000100619 0.000269695 10 1 0.000324779 0.000158751 0.000379650 11 6 -0.000053482 0.000141980 0.000146892 12 1 -0.000048551 -0.000004402 -0.000073312 13 1 -0.000269215 0.000425118 -0.002656540 14 1 0.000682645 -0.000440996 -0.002506626 15 6 -0.000740369 0.000133319 0.001736901 16 1 -0.000203648 -0.000060137 -0.000743202 17 6 0.000794822 -0.000142901 0.003402737 18 1 -0.000880644 -0.000414339 -0.002703872 19 6 -0.000818143 -0.000141224 0.000313699 20 6 -0.000058543 -0.001407800 0.001991403 21 8 -0.000154358 -0.000520265 0.005940453 22 8 0.000537059 0.000986239 0.004617963 23 8 0.000418134 -0.000694823 0.001062360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953847 RMS 0.001632598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002274411 RMS 0.000405933 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05081 0.00095 0.00182 0.00334 0.00413 Eigenvalues --- 0.00591 0.00661 0.00766 0.00887 0.01016 Eigenvalues --- 0.01145 0.01309 0.01402 0.01521 0.01750 Eigenvalues --- 0.01845 0.01973 0.02194 0.02219 0.02364 Eigenvalues --- 0.02549 0.02827 0.02930 0.03165 0.03234 Eigenvalues --- 0.03471 0.03781 0.04087 0.04245 0.04501 Eigenvalues --- 0.05015 0.05381 0.05969 0.07033 0.08542 Eigenvalues --- 0.10130 0.10613 0.10804 0.11706 0.15340 Eigenvalues --- 0.18745 0.22805 0.23894 0.25297 0.27235 Eigenvalues --- 0.27976 0.29060 0.30602 0.32417 0.33235 Eigenvalues --- 0.33871 0.34324 0.36023 0.36143 0.36338 Eigenvalues --- 0.37338 0.38061 0.46399 0.49802 0.55358 Eigenvalues --- 0.65107 0.89220 0.90771 Eigenvectors required to have negative eigenvalues: R7 R13 D113 R8 D117 1 0.48716 0.48161 -0.16796 0.15373 0.14515 R14 D110 R28 D115 D127 1 0.13580 -0.13140 -0.13105 0.12827 -0.12814 RFO step: Lambda0=1.493827312D-05 Lambda=-4.55201197D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.01515633 RMS(Int)= 0.00020141 Iteration 2 RMS(Cart)= 0.00016654 RMS(Int)= 0.00010334 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81677 0.00012 0.00000 -0.00092 -0.00103 2.81573 R2 2.87571 0.00003 0.00000 0.00013 0.00022 2.87593 R3 2.12988 0.00000 0.00000 -0.00024 -0.00024 2.12964 R4 2.12239 -0.00004 0.00000 0.00024 0.00035 2.12274 R5 2.63728 -0.00008 0.00000 -0.00093 -0.00098 2.63630 R6 2.08041 0.00012 0.00000 0.00043 0.00032 2.08073 R7 4.12803 0.00032 0.00000 -0.00554 -0.00540 4.12263 R8 5.13168 0.00142 0.00000 0.06718 0.06714 5.19882 R9 5.87724 0.00226 0.00000 0.12352 0.12331 6.00054 R10 2.82032 0.00011 0.00000 -0.00096 -0.00105 2.81927 R11 2.63741 -0.00007 0.00000 -0.00079 -0.00083 2.63658 R12 2.08407 0.00004 0.00000 -0.00020 -0.00028 2.08379 R13 4.09275 0.00038 0.00000 0.00040 0.00056 4.09330 R14 4.98649 0.00125 0.00000 0.06067 0.06062 5.04711 R15 5.88034 0.00184 0.00000 0.09496 0.09482 5.97516 R16 2.12662 0.00001 0.00000 0.00018 0.00018 2.12679 R17 2.12618 0.00004 0.00000 -0.00028 -0.00030 2.12588 R18 4.77145 0.00038 0.00000 0.02715 0.02729 4.79874 R19 4.33635 0.00017 0.00000 0.01758 0.01773 4.35408 R20 4.41267 0.00107 0.00000 0.07307 0.07299 4.48566 R21 2.07624 0.00001 0.00000 0.00029 0.00029 2.07653 R22 2.64669 0.00019 0.00000 -0.00131 -0.00141 2.64528 R23 2.07750 0.00001 0.00000 0.00015 0.00015 2.07765 R24 5.04974 0.00127 0.00000 0.07471 0.07469 5.12442 R25 5.12841 0.00195 0.00000 0.11908 0.11913 5.24754 R26 5.38812 0.00227 0.00000 0.14529 0.14537 5.53349 R27 2.06215 0.00001 0.00000 0.00059 0.00059 2.06274 R28 2.65651 -0.00017 0.00000 0.00140 0.00159 2.65810 R29 2.80386 -0.00006 0.00000 0.00162 0.00182 2.80569 R30 2.06240 0.00000 0.00000 0.00032 0.00032 2.06272 R31 2.80462 -0.00010 0.00000 0.00063 0.00085 2.80547 R32 2.30589 0.00019 0.00000 -0.00003 -0.00005 2.30584 R33 2.66885 0.00004 0.00000 -0.00069 -0.00082 2.66803 R34 2.30615 0.00028 0.00000 0.00001 -0.00004 2.30611 R35 2.66869 0.00004 0.00000 -0.00121 -0.00127 2.66742 A1 1.96758 0.00004 0.00000 0.00259 0.00227 1.96985 A2 1.85595 0.00008 0.00000 0.00306 0.00319 1.85914 A3 1.94131 -0.00011 0.00000 -0.00412 -0.00414 1.93716 A4 1.89792 0.00000 0.00000 0.00105 0.00107 1.89898 A5 1.93092 0.00003 0.00000 -0.00104 -0.00079 1.93013 A6 1.86523 -0.00003 0.00000 -0.00146 -0.00152 1.86371 A7 2.04135 0.00018 0.00000 0.00905 0.00909 2.05043 A8 2.02680 0.00002 0.00000 -0.00008 -0.00006 2.02675 A9 1.83565 -0.00046 0.00000 -0.02283 -0.02298 1.81267 A10 1.41929 -0.00029 0.00000 -0.01576 -0.01579 1.40351 A11 1.38358 -0.00022 0.00000 -0.00895 -0.00909 1.37448 A12 2.14278 -0.00007 0.00000 -0.00774 -0.00778 2.13500 A13 1.59040 0.00019 0.00000 0.01089 0.01107 1.60147 A14 2.14077 0.00001 0.00000 0.00277 0.00282 2.14359 A15 2.50822 -0.00015 0.00000 -0.00912 -0.00902 2.49919 A16 1.64969 -0.00007 0.00000 0.00707 0.00709 1.65679 A17 1.48097 -0.00003 0.00000 0.00922 0.00922 1.49019 A18 0.91836 -0.00034 0.00000 -0.01982 -0.01989 0.89847 A19 2.09064 0.00004 0.00000 0.00209 0.00208 2.09272 A20 2.01398 0.00001 0.00000 0.00105 0.00108 2.01506 A21 1.79684 -0.00039 0.00000 -0.01401 -0.01415 1.78269 A22 1.42967 -0.00015 0.00000 -0.00558 -0.00566 1.42401 A23 1.47668 -0.00005 0.00000 -0.00109 -0.00122 1.47546 A24 2.12205 0.00001 0.00000 -0.00344 -0.00345 2.11860 A25 1.58169 0.00009 0.00000 0.00522 0.00533 1.58702 A26 2.17562 -0.00009 0.00000 -0.00267 -0.00261 2.17301 A27 2.46612 -0.00021 0.00000 -0.01126 -0.01116 2.45496 A28 1.65318 0.00009 0.00000 0.00900 0.00902 1.66220 A29 0.92101 -0.00027 0.00000 -0.01606 -0.01604 0.90497 A30 1.97357 0.00007 0.00000 0.00244 0.00242 1.97599 A31 1.91382 -0.00004 0.00000 -0.00174 -0.00175 1.91207 A32 1.89215 0.00009 0.00000 0.00512 0.00521 1.89737 A33 1.87393 0.00002 0.00000 0.00102 0.00104 1.87497 A34 1.95692 -0.00015 0.00000 -0.00763 -0.00778 1.94914 A35 1.84913 0.00001 0.00000 0.00061 0.00069 1.84982 A36 2.03359 0.00073 0.00000 0.03948 0.03958 2.07317 A37 1.87586 0.00032 0.00000 0.01276 0.01258 1.88844 A38 2.13418 0.00009 0.00000 -0.00399 -0.00419 2.12999 A39 2.11760 -0.00002 0.00000 -0.00170 -0.00167 2.11593 A40 2.05032 0.00003 0.00000 0.00215 0.00209 2.05242 A41 2.10250 -0.00002 0.00000 -0.00057 -0.00053 2.10196 A42 2.06171 0.00004 0.00000 0.00050 0.00046 2.06217 A43 2.10593 -0.00001 0.00000 -0.00005 -0.00003 2.10590 A44 2.09854 -0.00003 0.00000 0.00022 0.00025 2.09880 A45 1.57887 -0.00042 0.00000 -0.01177 -0.01179 1.56708 A46 1.90251 -0.00010 0.00000 -0.00431 -0.00448 1.89803 A47 2.21014 -0.00009 0.00000 -0.00310 -0.00317 2.20697 A48 2.11971 0.00007 0.00000 -0.00205 -0.00206 2.11765 A49 1.86378 0.00006 0.00000 0.00009 0.00008 1.86386 A50 1.83913 0.00015 0.00000 0.00520 0.00519 1.84433 A51 1.68678 -0.00075 0.00000 -0.02680 -0.02693 1.65985 A52 2.20989 -0.00014 0.00000 -0.00237 -0.00244 2.20745 A53 1.87477 0.00006 0.00000 -0.00044 -0.00059 1.87417 A54 2.10336 0.00024 0.00000 0.00379 0.00400 2.10735 A55 2.11783 -0.00002 0.00000 -0.00285 -0.00292 2.11490 A56 2.33465 0.00015 0.00000 0.00517 0.00533 2.33998 A57 1.90552 -0.00008 0.00000 -0.00041 -0.00043 1.90508 A58 2.04043 -0.00005 0.00000 -0.00374 -0.00398 2.03645 A59 0.90603 -0.00020 0.00000 -0.01229 -0.01231 0.89372 A60 1.98229 0.00017 0.00000 0.00825 0.00823 1.99053 A61 1.06923 -0.00027 0.00000 -0.01807 -0.01804 1.05119 A62 1.71677 -0.00042 0.00000 -0.02448 -0.02462 1.69214 A63 1.59000 0.00030 0.00000 0.01677 0.01702 1.60702 A64 1.17701 -0.00019 0.00000 -0.01680 -0.01678 1.16023 A65 2.32137 0.00009 0.00000 0.00415 0.00418 2.32555 A66 2.34274 0.00011 0.00000 0.00279 0.00294 2.34569 A67 1.89942 -0.00006 0.00000 0.00022 0.00026 1.89968 A68 2.03864 -0.00003 0.00000 -0.00196 -0.00227 2.03637 A69 0.76291 -0.00031 0.00000 -0.01753 -0.01750 0.74541 A70 0.93763 -0.00030 0.00000 -0.01901 -0.01891 0.91871 A71 1.39213 -0.00053 0.00000 -0.03829 -0.03830 1.35382 A72 1.34339 -0.00036 0.00000 -0.02283 -0.02292 1.32047 A73 1.68782 -0.00007 0.00000 -0.00039 -0.00038 1.68744 A74 1.87820 0.00003 0.00000 0.00158 0.00161 1.87981 D1 -0.79597 0.00050 0.00000 0.02987 0.02994 -0.76603 D2 2.73298 0.00019 0.00000 0.02856 0.02858 2.76156 D3 0.93628 0.00053 0.00000 0.03316 0.03317 0.96944 D4 1.33906 0.00038 0.00000 0.02632 0.02635 1.36541 D5 1.74333 0.00025 0.00000 0.01710 0.01715 1.76048 D6 1.28219 0.00057 0.00000 0.03459 0.03461 1.31680 D7 -1.47205 0.00025 0.00000 0.03329 0.03325 -1.43880 D8 3.01444 0.00060 0.00000 0.03788 0.03784 3.05227 D9 -2.86597 0.00045 0.00000 0.03104 0.03102 -2.83494 D10 -2.46169 0.00032 0.00000 0.02182 0.02182 -2.43987 D11 -2.97649 0.00052 0.00000 0.03249 0.03249 -2.94400 D12 0.55245 0.00021 0.00000 0.03118 0.03112 0.58358 D13 -1.24425 0.00055 0.00000 0.03578 0.03572 -1.20853 D14 -0.84147 0.00040 0.00000 0.02894 0.02890 -0.81256 D15 -0.43719 0.00027 0.00000 0.01971 0.01970 -0.41750 D16 0.24189 -0.00032 0.00000 -0.02665 -0.02668 0.21521 D17 2.33249 -0.00029 0.00000 -0.02496 -0.02498 2.30750 D18 -1.93941 -0.00025 0.00000 -0.02234 -0.02222 -1.96164 D19 -1.81170 -0.00044 0.00000 -0.03269 -0.03271 -1.84441 D20 0.27890 -0.00041 0.00000 -0.03100 -0.03102 0.24788 D21 2.29018 -0.00037 0.00000 -0.02838 -0.02826 2.26192 D22 2.42807 -0.00042 0.00000 -0.03095 -0.03105 2.39702 D23 -1.76451 -0.00039 0.00000 -0.02926 -0.02936 -1.79387 D24 0.24677 -0.00035 0.00000 -0.02664 -0.02660 0.22017 D25 0.60973 0.00003 0.00000 -0.00618 -0.00640 0.60333 D26 -1.59122 0.00004 0.00000 -0.00570 -0.00568 -1.59691 D27 2.62851 0.00005 0.00000 -0.00553 -0.00563 2.62288 D28 -2.64787 -0.00042 0.00000 -0.01373 -0.01376 -2.66164 D29 0.66401 -0.00032 0.00000 -0.01293 -0.01300 0.65101 D30 0.07855 -0.00005 0.00000 -0.01013 -0.01013 0.06843 D31 -2.89275 0.00004 0.00000 -0.00934 -0.00936 -2.90211 D32 1.75593 -0.00003 0.00000 0.00469 0.00470 1.76062 D33 -1.21538 0.00007 0.00000 0.00549 0.00546 -1.20992 D34 1.93929 -0.00016 0.00000 -0.00087 -0.00090 1.93840 D35 -1.03202 -0.00006 0.00000 -0.00008 -0.00013 -1.03214 D36 1.71771 -0.00012 0.00000 -0.00135 -0.00130 1.71641 D37 -1.25360 -0.00002 0.00000 -0.00056 -0.00053 -1.25413 D38 2.91177 0.00000 0.00000 -0.00551 -0.00546 2.90631 D39 -1.11406 -0.00032 0.00000 -0.01549 -0.01540 -1.12946 D40 -1.30547 0.00018 0.00000 0.00360 0.00356 -1.30191 D41 0.95189 -0.00014 0.00000 -0.00637 -0.00637 0.94551 D42 0.84130 0.00012 0.00000 -0.00249 -0.00242 0.83888 D43 3.09865 -0.00020 0.00000 -0.01246 -0.01235 3.08630 D44 1.80767 0.00010 0.00000 -0.00168 -0.00183 1.80583 D45 -2.21817 -0.00022 0.00000 -0.01166 -0.01176 -2.22993 D46 -0.77729 -0.00018 0.00000 -0.00707 -0.00700 -0.78428 D47 1.25680 -0.00015 0.00000 -0.00591 -0.00580 1.25100 D48 -2.82723 -0.00026 0.00000 -0.00782 -0.00770 -2.83493 D49 0.25686 -0.00008 0.00000 -0.00731 -0.00739 0.24947 D50 2.37644 -0.00018 0.00000 -0.00987 -0.00986 2.36657 D51 2.32835 -0.00030 0.00000 -0.01820 -0.01827 2.31008 D52 0.43622 -0.00002 0.00000 0.00974 0.00969 0.44591 D53 -1.67711 -0.00002 0.00000 0.00970 0.00966 -1.66745 D54 2.58200 0.00004 0.00000 0.01251 0.01243 2.59443 D55 -3.05442 0.00019 0.00000 0.00812 0.00812 -3.04631 D56 1.11543 0.00019 0.00000 0.00808 0.00808 1.12351 D57 -0.90864 0.00025 0.00000 0.01089 0.01085 -0.89779 D58 -1.27958 0.00010 0.00000 0.01141 0.01135 -1.26823 D59 2.89027 0.00010 0.00000 0.01137 0.01132 2.90158 D60 0.86620 0.00015 0.00000 0.01418 0.01409 0.88029 D61 -1.75384 0.00017 0.00000 0.01575 0.01568 -1.73815 D62 2.41601 0.00017 0.00000 0.01571 0.01565 2.43167 D63 0.39194 0.00023 0.00000 0.01852 0.01842 0.41037 D64 -2.14899 0.00029 0.00000 0.02463 0.02453 -2.12446 D65 2.02086 0.00029 0.00000 0.02459 0.02450 2.04536 D66 -0.00321 0.00034 0.00000 0.02740 0.02727 0.02406 D67 -0.62107 0.00021 0.00000 0.00743 0.00749 -0.61358 D68 2.71710 0.00022 0.00000 0.00352 0.00355 2.72066 D69 2.89168 -0.00001 0.00000 0.00814 0.00815 2.89983 D70 -0.05334 0.00000 0.00000 0.00423 0.00422 -0.04912 D71 1.21739 -0.00018 0.00000 -0.00542 -0.00546 1.21193 D72 -1.72762 -0.00017 0.00000 -0.00933 -0.00939 -1.73701 D73 1.14967 -0.00004 0.00000 -0.00069 -0.00069 1.14898 D74 -1.79534 -0.00003 0.00000 -0.00460 -0.00462 -1.79996 D75 1.52159 -0.00014 0.00000 -0.00779 -0.00765 1.51395 D76 -1.42342 -0.00013 0.00000 -0.01170 -0.01158 -1.43500 D77 0.95572 0.00005 0.00000 0.00367 0.00364 0.95936 D78 -3.04272 -0.00040 0.00000 -0.00937 -0.00932 -3.05204 D79 -1.15287 0.00004 0.00000 0.00217 0.00217 -1.15071 D80 1.13188 -0.00041 0.00000 -0.01087 -0.01080 1.12108 D81 3.00507 0.00001 0.00000 0.00451 0.00442 3.00949 D82 -0.99336 -0.00044 0.00000 -0.00853 -0.00855 -1.00191 D83 2.22616 0.00018 0.00000 0.00669 0.00686 2.23302 D84 -1.77227 -0.00026 0.00000 -0.00635 -0.00611 -1.77838 D85 -0.22227 -0.00017 0.00000 -0.01206 -0.01211 -0.23438 D86 0.53222 -0.00002 0.00000 0.00224 0.00225 0.53446 D87 -2.33026 -0.00009 0.00000 -0.00997 -0.01001 -2.34027 D88 -1.57578 0.00006 0.00000 0.00433 0.00435 -1.57143 D89 1.71767 -0.00039 0.00000 -0.02718 -0.02752 1.69015 D90 1.09199 -0.00045 0.00000 -0.02778 -0.02779 1.06420 D91 -0.47343 -0.00044 0.00000 -0.02876 -0.02901 -0.50244 D92 -1.09911 -0.00050 0.00000 -0.02936 -0.02928 -1.12839 D93 -2.51245 -0.00039 0.00000 -0.02634 -0.02660 -2.53904 D94 -3.13813 -0.00045 0.00000 -0.02695 -0.02686 3.11819 D95 -0.37924 -0.00003 0.00000 0.00409 0.00401 -0.37523 D96 -0.80326 0.00006 0.00000 0.00794 0.00769 -0.79557 D97 0.61531 0.00001 0.00000 0.00828 0.00849 0.62381 D98 0.30839 0.00027 0.00000 0.01795 0.01810 0.32649 D99 0.77210 0.00025 0.00000 0.01792 0.01815 0.79024 D100 -0.24845 0.00032 0.00000 0.03014 0.03001 -0.21844 D101 2.10899 0.00042 0.00000 0.03254 0.03245 2.14144 D102 -0.56273 0.00035 0.00000 0.02314 0.02306 -0.53968 D103 0.05307 -0.00001 0.00000 -0.00461 -0.00459 0.04848 D104 2.99895 -0.00002 0.00000 -0.00075 -0.00071 2.99824 D105 -2.91978 0.00008 0.00000 -0.00370 -0.00371 -2.92349 D106 0.02609 0.00007 0.00000 0.00016 0.00017 0.02626 D107 -2.75083 -0.00028 0.00000 -0.01706 -0.01702 -2.76785 D108 0.12117 0.00006 0.00000 0.00145 0.00146 0.12263 D109 -1.81134 0.00104 0.00000 0.03491 0.03500 -1.77634 D110 1.79015 0.00060 0.00000 0.03155 0.03162 1.82177 D111 1.96198 -0.00065 0.00000 -0.02012 -0.02017 1.94181 D112 0.02948 0.00033 0.00000 0.01334 0.01337 0.04284 D113 -2.65222 -0.00011 0.00000 0.00998 0.00999 -2.64223 D114 -1.62273 -0.00052 0.00000 -0.03224 -0.03231 -1.65505 D115 2.72795 0.00046 0.00000 0.00122 0.00122 2.72917 D116 0.04625 0.00002 0.00000 -0.00214 -0.00216 0.04409 D117 -0.57162 0.00032 0.00000 0.01449 0.01451 -0.55711 D118 2.65226 0.00014 0.00000 -0.00132 -0.00137 2.65089 D119 2.98513 0.00025 0.00000 0.02620 0.02628 3.01141 D120 -0.07418 0.00008 0.00000 0.01040 0.01040 -0.06378 D121 -1.32443 -0.00035 0.00000 -0.02394 -0.02377 -1.34820 D122 -2.26747 -0.00020 0.00000 -0.00957 -0.00973 -2.27720 D123 -3.06625 -0.00038 0.00000 -0.02402 -0.02405 -3.09030 D124 -0.00390 -0.00010 0.00000 -0.00676 -0.00675 -0.01065 D125 2.24348 -0.00064 0.00000 -0.02521 -0.02498 2.21850 D126 1.30044 -0.00049 0.00000 -0.01084 -0.01094 1.28950 D127 0.50166 -0.00067 0.00000 -0.02529 -0.02526 0.47640 D128 -2.71918 -0.00039 0.00000 -0.00803 -0.00796 -2.72714 D129 -1.50819 0.00021 0.00000 0.00460 0.00454 -1.50366 D130 -0.55046 0.00001 0.00000 -0.00765 -0.00733 -0.55779 D131 1.54623 0.00040 0.00000 0.02150 0.02149 1.56772 D132 2.50397 0.00020 0.00000 0.00925 0.00962 2.51359 D133 0.30949 -0.00004 0.00000 -0.00550 -0.00548 0.30401 D134 -0.94393 0.00027 0.00000 0.01160 0.01155 -0.93238 D135 1.32500 -0.00045 0.00000 -0.03164 -0.03159 1.29341 D136 0.07157 -0.00014 0.00000 -0.01454 -0.01456 0.05702 D137 -1.74998 -0.00060 0.00000 -0.04489 -0.04482 -1.79480 D138 -3.00341 -0.00029 0.00000 -0.02779 -0.02778 -3.03119 D139 0.99334 -0.00010 0.00000 -0.00518 -0.00520 0.98814 D140 1.28974 -0.00016 0.00000 -0.00923 -0.00922 1.28052 D141 -0.04250 0.00015 0.00000 0.01313 0.01314 -0.02936 D142 3.03550 0.00038 0.00000 0.02721 0.02722 3.06272 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.094584 0.001800 NO RMS Displacement 0.015189 0.001200 NO Predicted change in Energy=-2.026127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050996 -0.312658 -0.367639 2 6 0 -1.612376 -0.638887 -0.577665 3 6 0 -2.141309 2.011675 -0.686725 4 6 0 -3.309521 1.183765 -0.267683 5 1 0 -3.605308 -0.718167 -1.261132 6 1 0 -3.456703 -0.844745 0.534638 7 1 0 -4.174979 1.461653 -0.931310 8 1 0 -3.634279 1.424559 0.782128 9 6 0 -0.907785 0.126381 -1.507253 10 1 0 -0.041091 -0.284338 -2.043559 11 6 0 -1.205891 1.492044 -1.582054 12 1 0 -0.588508 2.160792 -2.198818 13 1 0 -2.254066 3.098800 -0.540526 14 1 0 -1.299366 -1.655662 -0.293838 15 6 0 -0.605446 0.340023 1.091831 16 1 0 0.300062 -0.229369 0.874256 17 6 0 -0.768396 1.731397 0.965082 18 1 0 -0.025665 2.440743 0.595421 19 6 0 -1.573397 -0.113062 2.122431 20 6 0 -1.790133 2.150489 1.957262 21 8 0 -1.928874 -1.206707 2.530432 22 8 0 -2.327998 3.210600 2.233115 23 8 0 -2.239772 1.010583 2.657887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490022 0.000000 3 C 2.516321 2.705022 0.000000 4 C 1.521877 2.509672 1.491895 0.000000 5 H 1.126956 2.108363 3.150440 2.166051 0.000000 6 H 1.123306 2.163593 3.373591 2.186375 1.806349 7 H 2.174682 3.332307 2.120886 1.125451 2.277043 8 H 2.163355 3.192952 2.175131 1.124968 2.960917 9 C 2.466745 1.395070 2.397744 2.902228 2.837334 10 H 3.445147 2.177955 3.394641 3.998962 3.674785 11 C 2.852397 2.390585 1.395219 2.499573 3.277991 12 H 3.941449 3.393324 2.172522 3.476747 4.274195 13 H 3.507569 3.792553 1.102693 2.203585 4.112708 14 H 2.208464 1.101074 3.783198 3.479045 2.670566 15 C 2.921773 2.181602 2.883844 3.142006 3.956687 16 H 3.574748 2.435815 3.663227 4.041047 4.477803 17 C 3.341343 2.951376 2.166083 2.876965 4.359412 18 H 4.202539 3.657582 2.510767 3.620588 5.122436 19 C 2.902341 2.751096 3.567687 3.226226 3.992908 20 C 3.614143 3.773337 2.670816 2.862425 4.677832 21 O 3.233774 3.175351 4.555569 3.930648 4.174334 22 O 4.438468 4.819870 3.161921 3.365329 5.410776 23 O 3.400420 3.685535 3.492607 3.119826 4.495774 6 7 8 9 10 6 H 0.000000 7 H 2.825667 0.000000 8 H 2.289656 1.797110 0.000000 9 C 3.407255 3.576201 3.789499 0.000000 10 H 4.315965 4.623268 4.880147 1.098851 0.000000 11 C 3.873902 3.039716 3.389835 1.399820 2.173770 12 H 4.973085 3.867576 4.324904 2.172332 2.510464 13 H 4.260734 2.553991 2.541158 3.403279 4.313003 14 H 2.449094 4.288726 4.012142 2.191208 2.554469 15 C 3.137483 4.253553 3.232021 2.625317 3.246382 16 H 3.821950 5.113278 4.268841 2.693889 2.938205 17 C 3.748171 3.908180 2.888063 2.950924 3.693790 18 H 4.750805 4.528392 3.753610 3.248946 3.793484 19 C 2.569686 4.309674 2.899642 3.697970 4.442158 20 C 3.711164 3.808652 2.304080 4.108335 4.999409 21 O 2.539384 4.914142 3.590060 4.372946 5.033477 22 O 4.539231 4.060018 2.646068 5.051709 5.977832 23 O 3.071050 4.102539 2.373709 4.461434 5.349262 11 12 13 14 15 11 C 0.000000 12 H 1.099447 0.000000 13 H 2.182915 2.530588 0.000000 14 H 3.402395 4.324302 4.855638 0.000000 15 C 2.972767 3.760832 3.604634 2.526729 0.000000 16 H 3.356280 3.993271 4.427402 2.440680 1.091555 17 C 2.595495 3.197969 2.518703 3.652257 1.406606 18 H 2.652237 2.864077 2.586346 4.381054 2.235083 19 C 4.053966 4.981326 4.227376 2.879768 1.484706 20 C 3.647142 4.326315 2.711728 4.449167 2.330287 21 O 4.971771 5.958392 5.298483 2.928198 2.492671 22 O 4.332213 4.875443 2.776877 5.578896 3.536937 23 O 4.390650 5.257112 3.819777 4.087286 2.360763 16 17 18 19 20 16 H 0.000000 17 C 2.234828 0.000000 18 H 2.704320 1.091545 0.000000 19 C 2.254178 2.321533 3.353977 0.000000 20 C 3.347468 1.484589 2.247711 2.279895 0.000000 21 O 2.943852 3.525548 4.546468 1.220200 3.408598 22 O 4.537244 2.495657 2.928388 3.410044 1.220339 23 O 3.342091 2.355866 3.346848 1.411860 1.411537 21 22 23 21 O 0.000000 22 O 4.445255 0.000000 23 O 2.242605 2.242384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129315 0.845751 -1.364352 2 6 0 -1.523677 1.197584 0.028795 3 6 0 -1.046240 -1.442044 -0.319860 4 6 0 -0.705651 -0.608737 -1.509545 5 1 0 -2.035726 1.026186 -2.009249 6 1 0 -0.322595 1.531496 -1.739549 7 1 0 -1.222357 -1.064534 -2.399434 8 1 0 0.395064 -0.642783 -1.739374 9 6 0 -2.335263 0.294404 0.715681 10 1 0 -3.016052 0.630261 1.510161 11 6 0 -2.105230 -1.070866 0.509237 12 1 0 -2.623830 -1.819338 1.125376 13 1 0 -0.673111 -2.479376 -0.345311 14 1 0 -1.480221 2.266417 0.289700 15 6 0 0.217367 0.642854 1.220612 16 1 0 -0.188098 1.202088 2.065803 17 6 0 0.390377 -0.751111 1.146652 18 1 0 0.110310 -1.481101 1.908327 19 6 0 1.213462 1.248082 0.300914 20 6 0 1.530802 -1.008558 0.231690 21 8 0 1.419678 2.382082 -0.099592 22 8 0 2.061318 -2.015256 -0.209149 23 8 0 2.021107 0.226489 -0.244434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090324 0.9293435 0.7101594 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 473.9018572650 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) = -0.464672204324E-01 A.U. after 15 cycles Convg = 0.5235D-08 -V/T = 0.9990 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=2.61D-01 Max=4.79D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=3.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.69D-03 Max=1.11D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-03 Max=4.98D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.96D-04 Max=5.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.81D-05 Max=8.58D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.88D-05 Max=2.94D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.57D-06 Max=7.59D-05 LinEq1: Iter= 8 NonCon= 53 RMS=9.59D-07 Max=1.55D-05 LinEq1: Iter= 9 NonCon= 9 RMS=2.02D-07 Max=2.42D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.04D-08 Max=1.61D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.60D-09 Max=4.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000101253 0.000270683 0.000151276 2 6 0.000491636 0.000141509 -0.004217738 3 6 -0.000164685 0.000434536 -0.003016057 4 6 -0.000063530 -0.001428396 0.000046702 5 1 -0.000548806 -0.000852239 0.000733043 6 1 0.000947162 0.001068859 0.000393812 7 1 0.000252949 -0.000477782 -0.000539934 8 1 -0.000841737 0.002354437 -0.001711270 9 6 0.000026083 0.000084617 0.000268585 10 1 0.000195591 0.000093533 0.000227085 11 6 -0.000026661 0.000187854 0.000075571 12 1 -0.000049305 -0.000000320 -0.000065533 13 1 -0.000228433 0.000360883 -0.002172890 14 1 0.000449940 -0.000430795 -0.002186930 15 6 -0.000571293 0.000205053 0.001085831 16 1 -0.000141071 -0.000074858 -0.000397974 17 6 0.000543821 -0.000272812 0.002211112 18 1 -0.000616599 -0.000226881 -0.001656961 19 6 -0.000637066 -0.000072318 0.000168659 20 6 0.000096330 -0.001063561 0.001615537 21 8 0.000060378 -0.000465677 0.004622238 22 8 0.000444286 0.000737568 0.003503935 23 8 0.000279757 -0.000573894 0.000861899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004622238 RMS 0.001224475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001793076 RMS 0.000309419 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05066 0.00086 0.00177 0.00314 0.00384 Eigenvalues --- 0.00553 0.00636 0.00747 0.00877 0.01002 Eigenvalues --- 0.01137 0.01295 0.01405 0.01517 0.01736 Eigenvalues --- 0.01852 0.01952 0.02204 0.02239 0.02362 Eigenvalues --- 0.02538 0.02822 0.02932 0.03135 0.03261 Eigenvalues --- 0.03484 0.03780 0.04098 0.04212 0.04515 Eigenvalues --- 0.05052 0.05402 0.06028 0.07039 0.08589 Eigenvalues --- 0.10123 0.10645 0.10829 0.11734 0.15484 Eigenvalues --- 0.18811 0.22827 0.23889 0.25371 0.27219 Eigenvalues --- 0.27860 0.29145 0.30808 0.32515 0.33284 Eigenvalues --- 0.33904 0.34385 0.36047 0.36160 0.36343 Eigenvalues --- 0.37288 0.38010 0.46469 0.49977 0.55388 Eigenvalues --- 0.65154 0.89363 0.90815 Eigenvectors required to have negative eigenvalues: R7 R13 D113 R8 D117 1 0.48665 0.47797 -0.17095 0.16421 0.14614 R14 R28 D115 D127 D110 1 0.14283 -0.13229 0.13123 -0.12849 -0.12800 RFO step: Lambda0=9.367856236D-06 Lambda=-3.33107092D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.01553102 RMS(Int)= 0.00022877 Iteration 2 RMS(Cart)= 0.00018714 RMS(Int)= 0.00010823 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81573 0.00013 0.00000 -0.00065 -0.00077 2.81496 R2 2.87593 0.00001 0.00000 0.00013 0.00023 2.87616 R3 2.12964 0.00000 0.00000 -0.00027 -0.00027 2.12937 R4 2.12274 -0.00004 0.00000 0.00024 0.00033 2.12307 R5 2.63630 -0.00004 0.00000 -0.00070 -0.00076 2.63554 R6 2.08073 0.00011 0.00000 0.00047 0.00039 2.08112 R7 4.12263 0.00026 0.00000 -0.00504 -0.00491 4.11772 R8 5.19882 0.00105 0.00000 0.06351 0.06346 5.26228 R9 6.00054 0.00169 0.00000 0.11984 0.11960 6.12014 R10 2.81927 0.00011 0.00000 -0.00086 -0.00095 2.81832 R11 2.63658 -0.00004 0.00000 -0.00067 -0.00071 2.63588 R12 2.08379 0.00004 0.00000 -0.00015 -0.00023 2.08355 R13 4.09330 0.00033 0.00000 0.00108 0.00125 4.09456 R14 5.04711 0.00093 0.00000 0.05965 0.05960 5.10671 R15 5.97516 0.00138 0.00000 0.09168 0.09154 6.06670 R16 2.12679 0.00001 0.00000 0.00017 0.00017 2.12696 R17 2.12588 0.00003 0.00000 -0.00022 -0.00024 2.12564 R18 4.79874 0.00035 0.00000 0.03267 0.03278 4.83152 R19 4.35408 0.00022 0.00000 0.02505 0.02520 4.37928 R20 4.48566 0.00089 0.00000 0.08410 0.08401 4.56967 R21 2.07653 0.00001 0.00000 0.00028 0.00028 2.07681 R22 2.64528 0.00018 0.00000 -0.00137 -0.00147 2.64380 R23 2.07765 0.00001 0.00000 0.00012 0.00012 2.07777 R24 5.12442 0.00101 0.00000 0.07766 0.07765 5.20207 R25 5.24754 0.00151 0.00000 0.11988 0.11991 5.36745 R26 5.53349 0.00179 0.00000 0.14310 0.14323 5.67673 R27 2.06274 0.00000 0.00000 0.00059 0.00059 2.06333 R28 2.65810 -0.00017 0.00000 0.00144 0.00164 2.65974 R29 2.80569 -0.00006 0.00000 0.00190 0.00210 2.80779 R30 2.06272 -0.00001 0.00000 0.00036 0.00036 2.06308 R31 2.80547 -0.00008 0.00000 0.00094 0.00113 2.80660 R32 2.30584 0.00015 0.00000 0.00005 0.00004 2.30588 R33 2.66803 0.00004 0.00000 -0.00075 -0.00089 2.66714 R34 2.30611 0.00022 0.00000 0.00006 0.00002 2.30612 R35 2.66742 0.00003 0.00000 -0.00123 -0.00128 2.66614 A1 1.96985 0.00004 0.00000 0.00263 0.00228 1.97213 A2 1.85914 0.00006 0.00000 0.00307 0.00324 1.86238 A3 1.93716 -0.00009 0.00000 -0.00392 -0.00402 1.93314 A4 1.89898 -0.00001 0.00000 0.00121 0.00121 1.90019 A5 1.93013 0.00002 0.00000 -0.00133 -0.00097 1.92916 A6 1.86371 -0.00002 0.00000 -0.00162 -0.00170 1.86201 A7 2.05043 0.00013 0.00000 0.00878 0.00883 2.05927 A8 2.02675 0.00002 0.00000 -0.00018 -0.00014 2.02661 A9 1.81267 -0.00036 0.00000 -0.02233 -0.02246 1.79021 A10 1.40351 -0.00022 0.00000 -0.01464 -0.01468 1.38883 A11 1.37448 -0.00015 0.00000 -0.00678 -0.00695 1.36754 A12 2.13500 -0.00007 0.00000 -0.00835 -0.00841 2.12659 A13 1.60147 0.00015 0.00000 0.01022 0.01040 1.61187 A14 2.14359 0.00001 0.00000 0.00262 0.00269 2.14628 A15 2.49919 -0.00011 0.00000 -0.00969 -0.00961 2.48958 A16 1.65679 0.00001 0.00000 0.00986 0.00987 1.66666 A17 1.49019 0.00003 0.00000 0.01079 0.01078 1.50097 A18 0.89847 -0.00026 0.00000 -0.01958 -0.01964 0.87883 A19 2.09272 0.00003 0.00000 0.00167 0.00166 2.09438 A20 2.01506 0.00002 0.00000 0.00111 0.00114 2.01620 A21 1.78269 -0.00028 0.00000 -0.01248 -0.01263 1.77006 A22 1.42401 -0.00010 0.00000 -0.00485 -0.00494 1.41908 A23 1.47546 -0.00002 0.00000 -0.00119 -0.00131 1.47415 A24 2.11860 -0.00001 0.00000 -0.00391 -0.00393 2.11468 A25 1.58702 0.00008 0.00000 0.00509 0.00520 1.59222 A26 2.17301 -0.00007 0.00000 -0.00291 -0.00285 2.17016 A27 2.45496 -0.00016 0.00000 -0.01064 -0.01055 2.44441 A28 1.66220 0.00009 0.00000 0.01000 0.01003 1.67223 A29 0.90497 -0.00021 0.00000 -0.01566 -0.01564 0.88933 A30 1.97599 0.00004 0.00000 0.00228 0.00222 1.97821 A31 1.91207 -0.00003 0.00000 -0.00162 -0.00164 1.91042 A32 1.89737 0.00008 0.00000 0.00491 0.00508 1.90245 A33 1.87497 0.00002 0.00000 0.00064 0.00070 1.87567 A34 1.94914 -0.00012 0.00000 -0.00724 -0.00746 1.94168 A35 1.84982 0.00001 0.00000 0.00089 0.00096 1.85078 A36 2.07317 0.00056 0.00000 0.03905 0.03911 2.11228 A37 1.88844 0.00022 0.00000 0.00927 0.00904 1.89748 A38 2.12999 0.00003 0.00000 -0.00960 -0.00977 2.12022 A39 2.11593 -0.00001 0.00000 -0.00177 -0.00173 2.11420 A40 2.05242 0.00002 0.00000 0.00224 0.00216 2.05458 A41 2.10196 -0.00001 0.00000 -0.00037 -0.00033 2.10163 A42 2.06217 0.00002 0.00000 0.00030 0.00025 2.06242 A43 2.10590 -0.00001 0.00000 0.00006 0.00008 2.10598 A44 2.09880 -0.00001 0.00000 0.00042 0.00045 2.09925 A45 1.56708 -0.00027 0.00000 -0.00924 -0.00921 1.55787 A46 1.89803 -0.00006 0.00000 -0.00415 -0.00434 1.89370 A47 2.20697 -0.00006 0.00000 -0.00260 -0.00265 2.20432 A48 2.11765 0.00002 0.00000 -0.00358 -0.00364 2.11401 A49 1.86386 0.00005 0.00000 0.00000 0.00000 1.86386 A50 1.84433 0.00011 0.00000 0.00511 0.00511 1.84944 A51 1.65985 -0.00050 0.00000 -0.02248 -0.02257 1.63728 A52 2.20745 -0.00009 0.00000 -0.00209 -0.00211 2.20534 A53 1.87417 0.00006 0.00000 -0.00056 -0.00072 1.87345 A54 2.10735 0.00012 0.00000 0.00135 0.00152 2.10887 A55 2.11490 -0.00002 0.00000 -0.00417 -0.00425 2.11065 A56 2.33998 0.00011 0.00000 0.00472 0.00487 2.34485 A57 1.90508 -0.00006 0.00000 -0.00025 -0.00030 1.90478 A58 2.03645 -0.00004 0.00000 -0.00359 -0.00380 2.03265 A59 0.89372 -0.00015 0.00000 -0.01240 -0.01241 0.88132 A60 1.99053 0.00012 0.00000 0.00853 0.00851 1.99903 A61 1.05119 -0.00021 0.00000 -0.01883 -0.01878 1.03241 A62 1.69214 -0.00030 0.00000 -0.02306 -0.02321 1.66893 A63 1.60702 0.00023 0.00000 0.01406 0.01431 1.62133 A64 1.16023 -0.00013 0.00000 -0.01688 -0.01686 1.14337 A65 2.32555 0.00006 0.00000 0.00482 0.00484 2.33039 A66 2.34569 0.00007 0.00000 0.00234 0.00248 2.34817 A67 1.89968 -0.00005 0.00000 0.00036 0.00041 1.90009 A68 2.03637 -0.00001 0.00000 -0.00189 -0.00220 2.03417 A69 0.74541 -0.00023 0.00000 -0.01703 -0.01699 0.72842 A70 0.91871 -0.00022 0.00000 -0.01824 -0.01813 0.90058 A71 1.35382 -0.00044 0.00000 -0.04115 -0.04113 1.31269 A72 1.32047 -0.00026 0.00000 -0.02213 -0.02226 1.29822 A73 1.68744 -0.00004 0.00000 0.00233 0.00232 1.68976 A74 1.87981 0.00002 0.00000 0.00136 0.00139 1.88119 D1 -0.76603 0.00039 0.00000 0.03204 0.03211 -0.73391 D2 2.76156 0.00022 0.00000 0.03335 0.03337 2.79492 D3 0.96944 0.00040 0.00000 0.03433 0.03436 1.00381 D4 1.36541 0.00030 0.00000 0.02869 0.02875 1.39416 D5 1.76048 0.00021 0.00000 0.01971 0.01974 1.78023 D6 1.31680 0.00045 0.00000 0.03705 0.03706 1.35386 D7 -1.43880 0.00027 0.00000 0.03835 0.03831 -1.40049 D8 3.05227 0.00046 0.00000 0.03933 0.03931 3.09158 D9 -2.83494 0.00036 0.00000 0.03370 0.03369 -2.80125 D10 -2.43987 0.00027 0.00000 0.02472 0.02469 -2.41519 D11 -2.94400 0.00041 0.00000 0.03485 0.03480 -2.90920 D12 0.58358 0.00024 0.00000 0.03616 0.03605 0.61963 D13 -1.20853 0.00042 0.00000 0.03714 0.03705 -1.17148 D14 -0.81256 0.00032 0.00000 0.03150 0.03143 -0.78113 D15 -0.41750 0.00023 0.00000 0.02252 0.02243 -0.39507 D16 0.21521 -0.00028 0.00000 -0.03030 -0.03032 0.18489 D17 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-1.03214 -0.00004 0.00000 -0.00079 -0.00086 -1.03301 D36 1.71641 -0.00008 0.00000 -0.00283 -0.00272 1.71369 D37 -1.25413 -0.00003 0.00000 -0.00342 -0.00334 -1.25748 D38 2.90631 -0.00001 0.00000 -0.00459 -0.00455 2.90176 D39 -1.12946 -0.00022 0.00000 -0.01253 -0.01245 -1.14191 D40 -1.30191 0.00010 0.00000 0.00381 0.00380 -1.29811 D41 0.94551 -0.00010 0.00000 -0.00413 -0.00411 0.94140 D42 0.83888 0.00005 0.00000 -0.00246 -0.00234 0.83654 D43 3.08630 -0.00015 0.00000 -0.01040 -0.01025 3.07605 D44 1.80583 0.00002 0.00000 -0.00417 -0.00430 1.80153 D45 -2.22993 -0.00018 0.00000 -0.01211 -0.01221 -2.24214 D46 -0.78428 -0.00010 0.00000 -0.00334 -0.00323 -0.78751 D47 1.25100 -0.00009 0.00000 -0.00179 -0.00163 1.24937 D48 -2.83493 -0.00015 0.00000 -0.00327 -0.00311 -2.83804 D49 0.24947 -0.00008 0.00000 -0.00956 -0.00962 0.23985 D50 2.36657 -0.00014 0.00000 -0.00945 -0.00949 2.35708 D51 2.31008 -0.00028 0.00000 -0.02202 -0.02211 2.28797 D52 0.44591 0.00003 0.00000 0.01304 0.01298 0.45889 D53 -1.66745 0.00003 0.00000 0.01320 0.01317 -1.65429 D54 2.59443 0.00007 0.00000 0.01567 0.01562 2.61005 D55 -3.04631 0.00013 0.00000 0.00886 0.00884 -3.03747 D56 1.12351 0.00013 0.00000 0.00902 0.00903 1.13254 D57 -0.89779 0.00017 0.00000 0.01149 0.01148 -0.88631 D58 -1.26823 0.00010 0.00000 0.01411 0.01403 -1.25420 D59 2.90158 0.00010 0.00000 0.01427 0.01422 2.91581 D60 0.88029 0.00014 0.00000 0.01674 0.01667 0.89696 D61 -1.73815 0.00016 0.00000 0.01899 0.01891 -1.71924 D62 2.43167 0.00016 0.00000 0.01915 0.01910 2.45077 D63 0.41037 0.00020 0.00000 0.02162 0.02155 0.43192 D64 -2.12446 0.00024 0.00000 0.02739 0.02727 -2.09719 D65 2.04536 0.00024 0.00000 0.02755 0.02746 2.07282 D66 0.02406 0.00028 0.00000 0.03002 0.02991 0.05397 D67 -0.61358 0.00014 0.00000 0.00674 0.00681 -0.60678 D68 2.72066 0.00013 0.00000 0.00210 0.00215 2.72280 D69 2.89983 0.00002 0.00000 0.01005 0.01006 2.90989 D70 -0.04912 0.00001 0.00000 0.00541 0.00540 -0.04371 D71 1.21193 -0.00013 0.00000 -0.00449 -0.00453 1.20740 D72 -1.73701 -0.00014 0.00000 -0.00913 -0.00919 -1.74621 D73 1.14898 -0.00002 0.00000 -0.00084 -0.00085 1.14813 D74 -1.79996 -0.00003 0.00000 -0.00548 -0.00551 -1.80547 D75 1.51395 -0.00008 0.00000 -0.00810 -0.00795 1.50599 D76 -1.43500 -0.00009 0.00000 -0.01274 -0.01261 -1.44761 D77 0.95936 0.00005 0.00000 0.00514 0.00512 0.96448 D78 -3.05204 -0.00024 0.00000 -0.00529 -0.00526 -3.05729 D79 -1.15071 0.00003 0.00000 0.00394 0.00394 -1.14677 D80 1.12108 -0.00025 0.00000 -0.00649 -0.00644 1.11464 D81 3.00949 0.00003 0.00000 0.00652 0.00643 3.01592 D82 -1.00191 -0.00026 0.00000 -0.00391 -0.00395 -1.00586 D83 2.23302 0.00016 0.00000 0.00732 0.00747 2.24049 D84 -1.77838 -0.00012 0.00000 -0.00311 -0.00291 -1.78129 D85 -0.23438 -0.00014 0.00000 -0.01353 -0.01359 -0.24797 D86 0.53446 -0.00001 0.00000 0.00438 0.00440 0.53887 D87 -2.34027 -0.00009 0.00000 -0.01146 -0.01150 -2.35177 D88 -1.57143 0.00004 0.00000 0.00646 0.00650 -1.56493 D89 1.69015 -0.00033 0.00000 -0.03048 -0.03084 1.65931 D90 1.06420 -0.00036 0.00000 -0.02845 -0.02841 1.03579 D91 -0.50244 -0.00036 0.00000 -0.03192 -0.03215 -0.53459 D92 -1.12839 -0.00038 0.00000 -0.02989 -0.02973 -1.15812 D93 -2.53904 -0.00032 0.00000 -0.02943 -0.02968 -2.56873 D94 3.11819 -0.00035 0.00000 -0.02741 -0.02726 3.09093 D95 -0.37523 -0.00001 0.00000 0.00700 0.00697 -0.36825 D96 -0.79557 0.00005 0.00000 0.01042 0.01026 -0.78532 D97 0.62381 0.00006 0.00000 0.01482 0.01510 0.63891 D98 0.32649 0.00023 0.00000 0.01991 0.02005 0.34654 D99 0.79024 0.00022 0.00000 0.02045 0.02065 0.81089 D100 -0.21844 0.00026 0.00000 0.03382 0.03368 -0.18476 D101 2.14144 0.00033 0.00000 0.03514 0.03507 2.17650 D102 -0.53968 0.00028 0.00000 0.02507 0.02499 -0.51469 D103 0.04848 -0.00002 0.00000 -0.00592 -0.00590 0.04258 D104 2.99824 -0.00001 0.00000 -0.00134 -0.00130 2.99694 D105 -2.92349 0.00003 0.00000 -0.00637 -0.00638 -2.92987 D106 0.02626 0.00004 0.00000 -0.00179 -0.00178 0.02449 D107 -2.76785 -0.00023 0.00000 -0.01563 -0.01559 -2.78344 D108 0.12263 0.00003 0.00000 -0.00099 -0.00098 0.12165 D109 -1.77634 0.00067 0.00000 0.02622 0.02628 -1.75006 D110 1.82177 0.00043 0.00000 0.02869 0.02875 1.85051 D111 1.94181 -0.00042 0.00000 -0.01842 -0.01845 1.92336 D112 0.04284 0.00022 0.00000 0.00879 0.00881 0.05165 D113 -2.64223 -0.00002 0.00000 0.01126 0.01128 -2.63096 D114 -1.65505 -0.00040 0.00000 -0.03315 -0.03321 -1.68826 D115 2.72917 0.00023 0.00000 -0.00594 -0.00595 2.72322 D116 0.04409 0.00000 0.00000 -0.00346 -0.00348 0.04061 D117 -0.55711 0.00023 0.00000 0.01559 0.01566 -0.54145 D118 2.65089 0.00006 0.00000 -0.00163 -0.00164 2.64925 D119 3.01141 0.00024 0.00000 0.02916 0.02924 3.04065 D120 -0.06378 0.00008 0.00000 0.01194 0.01195 -0.05183 D121 -1.34820 -0.00026 0.00000 -0.02574 -0.02559 -1.37378 D122 -2.27720 -0.00014 0.00000 -0.00989 -0.01005 -2.28725 D123 -3.09030 -0.00030 0.00000 -0.02313 -0.02317 -3.11347 D124 -0.01065 -0.00007 0.00000 -0.00609 -0.00608 -0.01673 D125 2.21850 -0.00042 0.00000 -0.02239 -0.02219 2.19631 D126 1.28950 -0.00030 0.00000 -0.00655 -0.00666 1.28285 D127 0.47640 -0.00046 0.00000 -0.01979 -0.01977 0.45662 D128 -2.72714 -0.00022 0.00000 -0.00274 -0.00269 -2.72982 D129 -1.50366 0.00011 0.00000 -0.00027 -0.00030 -1.50395 D130 -0.55779 -0.00003 0.00000 -0.01080 -0.01048 -0.56827 D131 1.56772 0.00028 0.00000 0.01806 0.01808 1.58580 D132 2.51359 0.00015 0.00000 0.00753 0.00790 2.52149 D133 0.30401 -0.00005 0.00000 -0.00803 -0.00802 0.29598 D134 -0.93238 0.00018 0.00000 0.00895 0.00891 -0.92347 D135 1.29341 -0.00034 0.00000 -0.03267 -0.03264 1.26077 D136 0.05702 -0.00012 0.00000 -0.01569 -0.01571 0.04131 D137 -1.79480 -0.00048 0.00000 -0.04685 -0.04680 -1.84160 D138 -3.03119 -0.00026 0.00000 -0.02987 -0.02987 -3.06106 D139 0.98814 -0.00007 0.00000 -0.00441 -0.00442 0.98372 D140 1.28052 -0.00010 0.00000 -0.00896 -0.00896 1.27156 D141 -0.02936 0.00011 0.00000 0.01347 0.01348 -0.01587 D142 3.06272 0.00031 0.00000 0.02725 0.02727 3.08999 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.093675 0.001800 NO RMS Displacement 0.015563 0.001200 NO Predicted change in Energy=-1.548395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.044441 -0.308235 -0.362627 2 6 0 -1.609731 -0.635836 -0.593353 3 6 0 -2.138732 2.016458 -0.701817 4 6 0 -3.307516 1.188873 -0.285529 5 1 0 -3.618222 -0.734764 -1.233582 6 1 0 -3.427333 -0.823597 0.559330 7 1 0 -4.167180 1.453840 -0.962001 8 1 0 -3.640644 1.448993 0.756888 9 6 0 -0.903838 0.131807 -1.519389 10 1 0 -0.037506 -0.279729 -2.055956 11 6 0 -1.198409 1.497565 -1.591837 12 1 0 -0.578148 2.166673 -2.205426 13 1 0 -2.253372 3.104225 -0.562970 14 1 0 -1.296784 -1.657459 -0.326581 15 6 0 -0.625337 0.330927 1.093181 16 1 0 0.281007 -0.235896 0.870854 17 6 0 -0.789154 1.723197 0.967742 18 1 0 -0.049152 2.430307 0.587899 19 6 0 -1.575159 -0.120176 2.142945 20 6 0 -1.795881 2.143066 1.975708 21 8 0 -1.909138 -1.209384 2.580003 22 8 0 -2.315924 3.205757 2.274858 23 8 0 -2.241203 1.003295 2.677940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489614 0.000000 3 C 2.517847 2.706708 0.000000 4 C 1.522000 2.511333 1.491392 0.000000 5 H 1.126816 2.110382 3.168736 2.166961 0.000000 6 H 1.123481 2.160465 3.364059 2.185904 1.805232 7 H 2.173637 3.323129 2.121046 1.125541 2.272685 8 H 2.167169 3.208468 2.169234 1.124842 2.954872 9 C 2.472633 1.394669 2.396935 2.901287 2.863653 10 H 3.451062 2.176674 3.394306 3.998020 3.702010 11 C 2.860018 2.391141 1.394845 2.500013 3.311667 12 H 3.950149 3.393670 2.172286 3.477290 4.313336 13 H 3.508676 3.795162 1.102569 2.203807 4.129210 14 H 2.208169 1.101279 3.787788 3.485159 2.657647 15 C 2.894817 2.179004 2.890224 3.135442 3.937878 16 H 3.547579 2.424613 3.660810 4.030470 4.458868 17 C 3.314048 2.945403 2.166746 2.863274 4.346380 18 H 4.168317 3.637581 2.490177 3.594576 5.106244 19 C 2.910678 2.784678 3.602150 3.257630 3.994091 20 C 3.610483 3.789066 2.702354 2.882485 4.679997 21 O 3.280253 3.238641 4.607506 3.989783 4.205908 22 O 4.453673 4.845945 3.210361 3.406854 5.434412 23 O 3.407397 3.713068 3.529838 3.154935 4.496336 6 7 8 9 10 6 H 0.000000 7 H 2.836994 0.000000 8 H 2.291112 1.797732 0.000000 9 C 3.406155 3.564807 3.795592 0.000000 10 H 4.315836 4.610445 4.887041 1.098998 0.000000 11 C 3.870841 3.035162 3.388713 1.399041 2.172987 12 H 4.970256 3.864632 4.320792 2.171958 2.509884 13 H 4.250356 2.558448 2.531074 3.401654 4.311637 14 H 2.453448 4.280550 4.039508 2.186016 2.544534 15 C 3.077190 4.246098 3.233456 2.634907 3.261213 16 H 3.767523 5.099111 4.269799 2.693014 2.944417 17 C 3.689572 3.899681 2.872393 2.954910 3.703976 18 H 4.690502 4.507086 3.726976 3.233303 3.786079 19 C 2.536373 4.340136 2.941033 3.731870 4.474438 20 C 3.669993 3.837737 2.317415 4.129964 5.021566 21 O 2.556730 4.973661 3.659075 4.428819 5.085212 22 O 4.518180 4.119904 2.673076 5.083253 6.007974 23 O 3.038576 4.142650 2.418165 4.490613 5.377007 11 12 13 14 15 11 C 0.000000 12 H 1.099509 0.000000 13 H 2.180108 2.526468 0.000000 14 H 3.400694 4.320935 4.862568 0.000000 15 C 2.983082 3.775315 3.617252 2.533820 0.000000 16 H 3.355355 3.996747 4.431178 2.438056 1.091869 17 C 2.601893 3.210949 2.528686 3.655378 1.407475 18 H 2.634776 2.855171 2.576286 4.370662 2.234882 19 C 4.087496 5.013186 4.263649 2.922207 1.485819 20 C 3.674374 4.354918 2.752819 4.471423 2.330853 21 O 5.023640 6.005799 5.348270 3.003994 2.496265 22 O 4.372424 4.916554 2.840332 5.608654 3.538233 23 O 4.422977 5.288333 3.862325 4.122947 2.361051 16 17 18 19 20 16 H 0.000000 17 C 2.234430 0.000000 18 H 2.701427 1.091737 0.000000 19 C 2.253210 2.323128 3.354374 0.000000 20 C 3.345688 1.485188 2.249352 2.280120 0.000000 21 O 2.943740 3.528991 4.547018 1.220220 3.408360 22 O 4.534342 2.497511 2.930087 3.409980 1.220348 23 O 3.341063 2.356158 3.348093 1.411390 1.410858 21 22 23 21 O 0.000000 22 O 4.444329 0.000000 23 O 2.239600 2.240290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110310 0.860763 -1.362417 2 6 0 -1.514856 1.227182 0.023594 3 6 0 -1.103090 -1.427020 -0.310965 4 6 0 -0.745248 -0.609804 -1.506104 5 1 0 -1.992452 1.083958 -2.027041 6 1 0 -0.266574 1.512643 -1.716496 7 1 0 -1.289293 -1.046637 -2.389299 8 1 0 0.350991 -0.693498 -1.743853 9 6 0 -2.344486 0.346752 0.717610 10 1 0 -3.016397 0.704580 1.510259 11 6 0 -2.146873 -1.024394 0.522104 12 1 0 -2.680649 -1.755891 1.145736 13 1 0 -0.763031 -2.475597 -0.333387 14 1 0 -1.462007 2.297597 0.277043 15 6 0 0.229084 0.649107 1.195158 16 1 0 -0.165848 1.219537 2.038257 17 6 0 0.368565 -0.749825 1.127933 18 1 0 0.060733 -1.468292 1.890124 19 6 0 1.256943 1.226893 0.291097 20 6 0 1.515828 -1.037652 0.229754 21 8 0 1.518684 2.355496 -0.091896 22 8 0 2.042416 -2.056854 -0.186396 23 8 0 2.037797 0.182557 -0.248950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2123823 0.9165015 0.7004120 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 473.0347778125 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) = -0.480178400264E-01 A.U. after 15 cycles Convg = 0.3580D-08 -V/T = 0.9990 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=2.62D-01 Max=4.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.11D-02 Max=3.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.62D-03 Max=1.15D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-03 Max=5.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.99D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.76D-05 Max=9.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.78D-05 Max=2.62D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.27D-06 Max=7.10D-05 LinEq1: Iter= 8 NonCon= 53 RMS=9.08D-07 Max=1.50D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.95D-07 Max=2.51D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.05D-08 Max=1.84D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.67D-09 Max=4.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000061940 0.000177471 0.000058801 2 6 0.000361631 0.000086372 -0.002824721 3 6 -0.000106676 0.000306564 -0.002017868 4 6 -0.000144662 -0.001078555 0.000009234 5 1 -0.000407277 -0.000667585 0.000602675 6 1 0.000670958 0.000976402 0.000314528 7 1 0.000228502 -0.000386249 -0.000444793 8 1 -0.000772482 0.001769396 -0.001378349 9 6 0.000083413 0.000047920 0.000245181 10 1 0.000109217 0.000050831 0.000124408 11 6 -0.000024640 0.000193316 0.000021989 12 1 -0.000041055 0.000002634 -0.000050680 13 1 -0.000174522 0.000296843 -0.001651550 14 1 0.000253120 -0.000364505 -0.001724278 15 6 -0.000370832 0.000240655 0.000667673 16 1 -0.000096694 -0.000070518 -0.000208485 17 6 0.000302165 -0.000338522 0.001345609 18 1 -0.000388995 -0.000102614 -0.000914198 19 6 -0.000432627 -0.000028076 0.000060447 20 6 0.000190551 -0.000767491 0.001242313 21 8 0.000205659 -0.000410376 0.003350875 22 8 0.000325526 0.000517863 0.002491801 23 8 0.000167781 -0.000451775 0.000679387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350875 RMS 0.000876168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001304798 RMS 0.000224638 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05067 0.00079 0.00174 0.00300 0.00364 Eigenvalues --- 0.00520 0.00616 0.00726 0.00871 0.00990 Eigenvalues --- 0.01130 0.01282 0.01409 0.01512 0.01727 Eigenvalues --- 0.01852 0.01933 0.02210 0.02256 0.02366 Eigenvalues --- 0.02530 0.02816 0.02936 0.03106 0.03279 Eigenvalues --- 0.03497 0.03780 0.04109 0.04189 0.04528 Eigenvalues --- 0.05086 0.05425 0.06089 0.07049 0.08633 Eigenvalues --- 0.10121 0.10682 0.10853 0.11765 0.15616 Eigenvalues --- 0.18864 0.22847 0.23891 0.25438 0.27208 Eigenvalues --- 0.27725 0.29222 0.31011 0.32609 0.33323 Eigenvalues --- 0.33928 0.34443 0.36071 0.36174 0.36347 Eigenvalues --- 0.37236 0.37954 0.46538 0.50133 0.55408 Eigenvalues --- 0.65200 0.89411 0.90780 Eigenvectors required to have negative eigenvalues: R7 R13 R8 D113 R14 1 0.48603 0.47437 0.17379 -0.17333 0.14927 D117 D115 R28 D127 D110 1 0.14655 0.13390 -0.13359 -0.12838 -0.12470 RFO step: Lambda0=5.483900378D-06 Lambda=-2.24817076D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.01653169 RMS(Int)= 0.00029219 Iteration 2 RMS(Cart)= 0.00023526 RMS(Int)= 0.00012599 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81496 0.00014 0.00000 -0.00039 -0.00053 2.81443 R2 2.87616 -0.00002 0.00000 0.00009 0.00021 2.87637 R3 2.12937 -0.00001 0.00000 -0.00029 -0.00029 2.12909 R4 2.12307 -0.00004 0.00000 0.00024 0.00029 2.12336 R5 2.63554 -0.00002 0.00000 -0.00047 -0.00053 2.63501 R6 2.08112 0.00009 0.00000 0.00051 0.00047 2.08159 R7 4.11772 0.00021 0.00000 -0.00428 -0.00418 4.11354 R8 5.26228 0.00072 0.00000 0.05756 0.05750 5.31978 R9 6.12014 0.00118 0.00000 0.11307 0.11282 6.23296 R10 2.81832 0.00011 0.00000 -0.00076 -0.00086 2.81747 R11 2.63588 -0.00002 0.00000 -0.00047 -0.00048 2.63539 R12 2.08355 0.00004 0.00000 -0.00010 -0.00017 2.08338 R13 4.09456 0.00027 0.00000 0.00073 0.00094 4.09549 R14 5.10671 0.00066 0.00000 0.05919 0.05914 5.16585 R15 6.06670 0.00097 0.00000 0.08815 0.08801 6.15471 R16 2.12696 0.00000 0.00000 0.00020 0.00020 2.12716 R17 2.12564 0.00003 0.00000 -0.00022 -0.00022 2.12542 R18 4.83152 0.00031 0.00000 0.04118 0.04124 4.87276 R19 4.37928 0.00024 0.00000 0.03396 0.03411 4.41339 R20 4.56967 0.00072 0.00000 0.10260 0.10249 4.67216 R21 2.07681 0.00001 0.00000 0.00027 0.00027 2.07708 R22 2.64380 0.00016 0.00000 -0.00143 -0.00151 2.64230 R23 2.07777 0.00001 0.00000 0.00008 0.00008 2.07785 R24 5.20207 0.00076 0.00000 0.08195 0.08196 5.28403 R25 5.36745 0.00109 0.00000 0.12179 0.12180 5.48925 R26 5.67673 0.00130 0.00000 0.13317 0.13337 5.81010 R27 2.06333 0.00000 0.00000 0.00056 0.00056 2.06390 R28 2.65974 -0.00016 0.00000 0.00151 0.00171 2.66145 R29 2.80779 -0.00005 0.00000 0.00197 0.00218 2.80997 R30 2.06308 -0.00001 0.00000 0.00041 0.00041 2.06350 R31 2.80660 -0.00006 0.00000 0.00121 0.00137 2.80797 R32 2.30588 0.00012 0.00000 0.00013 0.00012 2.30601 R33 2.66714 0.00005 0.00000 -0.00074 -0.00090 2.66624 R34 2.30612 0.00017 0.00000 0.00011 0.00007 2.30620 R35 2.66614 0.00002 0.00000 -0.00123 -0.00126 2.66488 A1 1.97213 0.00003 0.00000 0.00269 0.00229 1.97442 A2 1.86238 0.00005 0.00000 0.00310 0.00334 1.86572 A3 1.93314 -0.00007 0.00000 -0.00362 -0.00384 1.92930 A4 1.90019 -0.00001 0.00000 0.00138 0.00137 1.90156 A5 1.92916 0.00001 0.00000 -0.00169 -0.00118 1.92797 A6 1.86201 -0.00001 0.00000 -0.00184 -0.00196 1.86005 A7 2.05927 0.00009 0.00000 0.00863 0.00870 2.06797 A8 2.02661 0.00002 0.00000 -0.00035 -0.00031 2.02629 A9 1.79021 -0.00026 0.00000 -0.02115 -0.02127 1.76894 A10 1.38883 -0.00016 0.00000 -0.01244 -0.01249 1.37633 A11 1.36754 -0.00010 0.00000 -0.00301 -0.00322 1.36432 A12 2.12659 -0.00006 0.00000 -0.00855 -0.00862 2.11796 A13 1.61187 0.00010 0.00000 0.00877 0.00896 1.62083 A14 2.14628 0.00000 0.00000 0.00237 0.00246 2.14873 A15 2.48958 -0.00008 0.00000 -0.01070 -0.01065 2.47893 A16 1.66666 0.00005 0.00000 0.01173 0.01171 1.67837 A17 1.50097 0.00006 0.00000 0.01035 0.01032 1.51129 A18 0.87883 -0.00018 0.00000 -0.01883 -0.01888 0.85995 A19 2.09438 0.00002 0.00000 0.00095 0.00096 2.09535 A20 2.01620 0.00001 0.00000 0.00110 0.00113 2.01733 A21 1.77006 -0.00019 0.00000 -0.01061 -0.01080 1.75926 A22 1.41908 -0.00006 0.00000 -0.00448 -0.00460 1.41448 A23 1.47415 -0.00001 0.00000 -0.00239 -0.00252 1.47163 A24 2.11468 -0.00002 0.00000 -0.00409 -0.00412 2.11056 A25 1.59222 0.00006 0.00000 0.00521 0.00531 1.59753 A26 2.17016 -0.00005 0.00000 -0.00309 -0.00303 2.16712 A27 2.44441 -0.00011 0.00000 -0.00913 -0.00906 2.43535 A28 1.67223 0.00009 0.00000 0.01058 0.01063 1.68286 A29 0.88933 -0.00014 0.00000 -0.01519 -0.01518 0.87415 A30 1.97821 0.00003 0.00000 0.00210 0.00198 1.98019 A31 1.91042 -0.00002 0.00000 -0.00154 -0.00160 1.90883 A32 1.90245 0.00006 0.00000 0.00471 0.00502 1.90746 A33 1.87567 0.00001 0.00000 0.00013 0.00025 1.87592 A34 1.94168 -0.00009 0.00000 -0.00665 -0.00696 1.93472 A35 1.85078 0.00001 0.00000 0.00113 0.00119 1.85197 A36 2.11228 0.00040 0.00000 0.03767 0.03766 2.14995 A37 1.89748 0.00013 0.00000 0.00461 0.00430 1.90179 A38 2.12022 -0.00002 0.00000 -0.01780 -0.01792 2.10231 A39 2.11420 -0.00001 0.00000 -0.00185 -0.00179 2.11241 A40 2.05458 0.00001 0.00000 0.00231 0.00220 2.05678 A41 2.10163 0.00000 0.00000 -0.00022 -0.00017 2.10146 A42 2.06242 0.00001 0.00000 0.00008 0.00002 2.06244 A43 2.10598 0.00000 0.00000 0.00018 0.00019 2.10617 A44 2.09925 0.00000 0.00000 0.00058 0.00061 2.09986 A45 1.55787 -0.00017 0.00000 -0.00675 -0.00667 1.55120 A46 1.89370 -0.00003 0.00000 -0.00428 -0.00449 1.88921 A47 2.20432 -0.00004 0.00000 -0.00215 -0.00220 2.20212 A48 2.11401 -0.00001 0.00000 -0.00450 -0.00462 2.10939 A49 1.86386 0.00003 0.00000 0.00003 0.00009 1.86395 A50 1.84944 0.00008 0.00000 0.00559 0.00558 1.85502 A51 1.63728 -0.00031 0.00000 -0.01946 -0.01953 1.61775 A52 2.20534 -0.00006 0.00000 -0.00207 -0.00206 2.20328 A53 1.87345 0.00006 0.00000 -0.00075 -0.00097 1.87249 A54 2.10887 0.00004 0.00000 -0.00052 -0.00037 2.10850 A55 2.11065 -0.00001 0.00000 -0.00620 -0.00629 2.10436 A56 2.34485 0.00007 0.00000 0.00419 0.00431 2.34916 A57 1.90478 -0.00004 0.00000 -0.00017 -0.00027 1.90451 A58 2.03265 -0.00003 0.00000 -0.00335 -0.00350 2.02915 A59 0.88132 -0.00011 0.00000 -0.01254 -0.01255 0.86877 A60 1.99903 0.00009 0.00000 0.00975 0.00972 2.00875 A61 1.03241 -0.00015 0.00000 -0.01995 -0.01990 1.01252 A62 1.66893 -0.00020 0.00000 -0.02125 -0.02146 1.64747 A63 1.62133 0.00015 0.00000 0.00880 0.00906 1.63038 A64 1.14337 -0.00008 0.00000 -0.01799 -0.01796 1.12542 A65 2.33039 0.00005 0.00000 0.00695 0.00694 2.33733 A66 2.34817 0.00005 0.00000 0.00189 0.00201 2.35018 A67 1.90009 -0.00004 0.00000 0.00051 0.00058 1.90067 A68 2.03417 0.00000 0.00000 -0.00184 -0.00214 2.03203 A69 0.72842 -0.00016 0.00000 -0.01606 -0.01601 0.71240 A70 0.90058 -0.00015 0.00000 -0.01655 -0.01645 0.88413 A71 1.31269 -0.00034 0.00000 -0.04491 -0.04485 1.26784 A72 1.29822 -0.00018 0.00000 -0.02101 -0.02119 1.27703 A73 1.68976 -0.00001 0.00000 0.00649 0.00640 1.69616 A74 1.88119 0.00000 0.00000 0.00112 0.00116 1.88235 D1 -0.73391 0.00030 0.00000 0.03523 0.03530 -0.69861 D2 2.79492 0.00021 0.00000 0.03793 0.03795 2.83287 D3 1.00381 0.00029 0.00000 0.03607 0.03615 1.03996 D4 1.39416 0.00023 0.00000 0.03255 0.03263 1.42679 D5 1.78023 0.00017 0.00000 0.02386 0.02385 1.80408 D6 1.35386 0.00034 0.00000 0.04056 0.04056 1.39442 D7 -1.40049 0.00025 0.00000 0.04326 0.04321 -1.35729 D8 3.09158 0.00033 0.00000 0.04140 0.04141 3.13299 D9 -2.80125 0.00027 0.00000 0.03788 0.03789 -2.76336 D10 -2.41519 0.00021 0.00000 0.02918 0.02911 -2.38608 D11 -2.90920 0.00031 0.00000 0.03826 0.03813 -2.87108 D12 0.61963 0.00022 0.00000 0.04096 0.04078 0.66041 D13 -1.17148 0.00031 0.00000 0.03910 0.03898 -1.13250 D14 -0.78113 0.00025 0.00000 0.03558 0.03546 -0.74567 D15 -0.39507 0.00018 0.00000 0.02688 0.02668 -0.36838 D16 0.18489 -0.00023 0.00000 -0.03557 -0.03557 0.14932 D17 2.27837 -0.00021 0.00000 -0.03511 -0.03507 2.24331 D18 -1.98770 -0.00017 0.00000 -0.03199 -0.03173 -2.01943 D19 -1.88098 -0.00030 0.00000 -0.04203 -0.04209 -1.92307 D20 0.21250 -0.00028 0.00000 -0.04157 -0.04159 0.17091 D21 2.22961 -0.00025 0.00000 -0.03845 -0.03825 2.19136 D22 2.36235 -0.00029 0.00000 -0.03964 -0.03985 2.32251 D23 -1.82735 -0.00027 0.00000 -0.03918 -0.03934 -1.86669 D24 0.18976 -0.00023 0.00000 -0.03606 -0.03601 0.15375 D25 0.59100 -0.00006 0.00000 -0.02180 -0.02212 0.56888 D26 -1.60850 -0.00006 0.00000 -0.02136 -0.02138 -1.62988 D27 2.61136 -0.00005 0.00000 -0.02102 -0.02123 2.59012 D28 -2.67358 -0.00019 0.00000 -0.01058 -0.01066 -2.68424 D29 0.63843 -0.00017 0.00000 -0.01212 -0.01223 0.62620 D30 0.05741 -0.00007 0.00000 -0.01124 -0.01123 0.04617 D31 -2.91376 -0.00005 0.00000 -0.01277 -0.01280 -2.92656 D32 1.76694 0.00004 0.00000 0.00711 0.00706 1.77400 D33 -1.20423 0.00006 0.00000 0.00558 0.00549 -1.19874 D34 1.93816 -0.00004 0.00000 -0.00150 -0.00158 1.93658 D35 -1.03301 -0.00002 0.00000 -0.00304 -0.00315 -1.03616 D36 1.71369 -0.00005 0.00000 -0.00751 -0.00729 1.70640 D37 -1.25748 -0.00003 0.00000 -0.00905 -0.00886 -1.26634 D38 2.90176 -0.00001 0.00000 -0.00100 -0.00097 2.90079 D39 -1.14191 -0.00013 0.00000 -0.00721 -0.00716 -1.14907 D40 -1.29811 0.00006 0.00000 0.00676 0.00680 -1.29131 D41 0.94140 -0.00005 0.00000 0.00055 0.00061 0.94201 D42 0.83654 0.00002 0.00000 0.00063 0.00079 0.83733 D43 3.07605 -0.00010 0.00000 -0.00557 -0.00540 3.07065 D44 1.80153 -0.00002 0.00000 -0.00600 -0.00611 1.79541 D45 -2.24214 -0.00014 0.00000 -0.01221 -0.01230 -2.25445 D46 -0.78751 -0.00004 0.00000 0.00316 0.00332 -0.78419 D47 1.24937 -0.00003 0.00000 0.00590 0.00613 1.25550 D48 -2.83804 -0.00007 0.00000 0.00387 0.00406 -2.83398 D49 0.23985 -0.00008 0.00000 -0.01309 -0.01311 0.22674 D50 2.35708 -0.00011 0.00000 -0.00827 -0.00840 2.34868 D51 2.28797 -0.00024 0.00000 -0.02832 -0.02842 2.25954 D52 0.45889 0.00005 0.00000 0.01776 0.01767 0.47656 D53 -1.65429 0.00005 0.00000 0.01829 0.01825 -1.63603 D54 2.61005 0.00008 0.00000 0.02043 0.02040 2.63045 D55 -3.03747 0.00009 0.00000 0.01092 0.01088 -3.02659 D56 1.13254 0.00009 0.00000 0.01145 0.01146 1.14400 D57 -0.88631 0.00012 0.00000 0.01359 0.01361 -0.87270 D58 -1.25420 0.00010 0.00000 0.01778 0.01769 -1.23651 D59 2.91581 0.00010 0.00000 0.01831 0.01828 2.93408 D60 0.89696 0.00012 0.00000 0.02045 0.02043 0.91738 D61 -1.71924 0.00014 0.00000 0.02385 0.02377 -1.69547 D62 2.45077 0.00014 0.00000 0.02438 0.02435 2.47512 D63 0.43192 0.00016 0.00000 0.02652 0.02650 0.45842 D64 -2.09719 0.00019 0.00000 0.03155 0.03141 -2.06578 D65 2.07282 0.00019 0.00000 0.03208 0.03199 2.10481 D66 0.05397 0.00022 0.00000 0.03422 0.03414 0.08811 D67 -0.60678 0.00009 0.00000 0.00556 0.00565 -0.60112 D68 2.72280 0.00007 0.00000 0.00048 0.00056 2.72336 D69 2.90989 0.00004 0.00000 0.01165 0.01166 2.92155 D70 -0.04371 0.00002 0.00000 0.00657 0.00656 -0.03715 D71 1.20740 -0.00009 0.00000 -0.00353 -0.00359 1.20380 D72 -1.74621 -0.00011 0.00000 -0.00861 -0.00869 -1.75490 D73 1.14813 -0.00001 0.00000 -0.00217 -0.00219 1.14594 D74 -1.80547 -0.00003 0.00000 -0.00725 -0.00729 -1.81276 D75 1.50599 -0.00004 0.00000 -0.01048 -0.01032 1.49567 D76 -1.44761 -0.00006 0.00000 -0.01556 -0.01542 -1.46303 D77 0.96448 0.00004 0.00000 0.00851 0.00850 0.97299 D78 -3.05729 -0.00013 0.00000 -0.00024 -0.00021 -3.05750 D79 -1.14677 0.00003 0.00000 0.00778 0.00779 -1.13898 D80 1.11464 -0.00014 0.00000 -0.00096 -0.00092 1.11372 D81 3.01592 0.00004 0.00000 0.01029 0.01021 3.02613 D82 -1.00586 -0.00013 0.00000 0.00155 0.00150 -1.00436 D83 2.24049 0.00014 0.00000 0.00794 0.00807 2.24855 D84 -1.78129 -0.00003 0.00000 -0.00081 -0.00064 -1.78194 D85 -0.24797 -0.00011 0.00000 -0.01585 -0.01592 -0.26389 D86 0.53887 0.00000 0.00000 0.00909 0.00914 0.54801 D87 -2.35177 -0.00008 0.00000 -0.01318 -0.01322 -2.36499 D88 -1.56493 0.00002 0.00000 0.01175 0.01184 -1.55309 D89 1.65931 -0.00026 0.00000 -0.03542 -0.03580 1.62351 D90 1.03579 -0.00026 0.00000 -0.02986 -0.02975 1.00604 D91 -0.53459 -0.00027 0.00000 -0.03686 -0.03707 -0.57167 D92 -1.15812 -0.00027 0.00000 -0.03130 -0.03102 -1.18914 D93 -2.56873 -0.00025 0.00000 -0.03423 -0.03448 -2.60321 D94 3.09093 -0.00025 0.00000 -0.02867 -0.02842 3.06251 D95 -0.36825 0.00001 0.00000 0.01224 0.01232 -0.35593 D96 -0.78532 0.00005 0.00000 0.01571 0.01567 -0.76965 D97 0.63891 0.00010 0.00000 0.02543 0.02578 0.66468 D98 0.34654 0.00018 0.00000 0.02286 0.02297 0.36951 D99 0.81089 0.00018 0.00000 0.02407 0.02422 0.83511 D100 -0.18476 0.00020 0.00000 0.04049 0.04031 -0.14444 D101 2.17650 0.00025 0.00000 0.04045 0.04042 2.21692 D102 -0.51469 0.00022 0.00000 0.02922 0.02913 -0.48556 D103 0.04258 -0.00003 0.00000 -0.00742 -0.00738 0.03521 D104 2.99694 -0.00001 0.00000 -0.00240 -0.00235 2.99459 D105 -2.92987 -0.00001 0.00000 -0.00877 -0.00877 -2.93864 D106 0.02449 0.00001 0.00000 -0.00376 -0.00374 0.02075 D107 -2.78344 -0.00017 0.00000 -0.01203 -0.01199 -2.79543 D108 0.12165 0.00001 0.00000 -0.00597 -0.00598 0.11567 D109 -1.75006 0.00039 0.00000 0.01658 0.01661 -1.73345 D110 1.85051 0.00029 0.00000 0.02416 0.02418 1.87470 D111 1.92336 -0.00026 0.00000 -0.01973 -0.01975 1.90361 D112 0.05165 0.00013 0.00000 0.00282 0.00284 0.05450 D113 -2.63096 0.00002 0.00000 0.01040 0.01041 -2.62054 D114 -1.68826 -0.00029 0.00000 -0.03524 -0.03528 -1.72354 D115 2.72322 0.00009 0.00000 -0.01269 -0.01269 2.71053 D116 0.04061 -0.00002 0.00000 -0.00511 -0.00512 0.03549 D117 -0.54145 0.00016 0.00000 0.01792 0.01802 -0.52344 D118 2.64925 0.00002 0.00000 -0.00014 -0.00012 2.64914 D119 3.04065 0.00021 0.00000 0.03177 0.03186 3.07250 D120 -0.05183 0.00007 0.00000 0.01371 0.01372 -0.03811 D121 -1.37378 -0.00019 0.00000 -0.03007 -0.02992 -1.40371 D122 -2.28725 -0.00010 0.00000 -0.01146 -0.01162 -2.29887 D123 -3.11347 -0.00022 0.00000 -0.02157 -0.02159 -3.13506 D124 -0.01673 -0.00004 0.00000 -0.00510 -0.00509 -0.02182 D125 2.19631 -0.00026 0.00000 -0.02251 -0.02232 2.17399 D126 1.28285 -0.00017 0.00000 -0.00390 -0.00402 1.27883 D127 0.45662 -0.00029 0.00000 -0.01401 -0.01399 0.44263 D128 -2.72982 -0.00010 0.00000 0.00246 0.00251 -2.72731 D129 -1.50395 0.00003 0.00000 -0.00702 -0.00701 -1.51096 D130 -0.56827 -0.00005 0.00000 -0.01491 -0.01462 -0.58289 D131 1.58580 0.00018 0.00000 0.01212 0.01219 1.59799 D132 2.52149 0.00010 0.00000 0.00424 0.00457 2.52606 D133 0.29598 -0.00005 0.00000 -0.01302 -0.01306 0.28293 D134 -0.92347 0.00010 0.00000 0.00537 0.00534 -0.91813 D135 1.26077 -0.00024 0.00000 -0.03527 -0.03528 1.22548 D136 0.04131 -0.00009 0.00000 -0.01687 -0.01689 0.02442 D137 -1.84160 -0.00036 0.00000 -0.04991 -0.04991 -1.89151 D138 -3.06106 -0.00021 0.00000 -0.03152 -0.03152 -3.09257 D139 0.98372 -0.00004 0.00000 -0.00430 -0.00432 0.97939 D140 1.27156 -0.00006 0.00000 -0.01021 -0.01024 1.26132 D141 -0.01587 0.00008 0.00000 0.01364 0.01365 -0.00222 D142 3.08999 0.00022 0.00000 0.02685 0.02687 3.11685 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.091012 0.001800 NO RMS Displacement 0.016568 0.001200 NO Predicted change in Energy=-1.123420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039316 -0.301505 -0.355548 2 6 0 -1.609181 -0.632481 -0.607100 3 6 0 -2.135167 2.021911 -0.716986 4 6 0 -3.306590 1.196140 -0.306167 5 1 0 -3.633150 -0.751496 -1.200676 6 1 0 -3.398473 -0.795966 0.587357 7 1 0 -4.156887 1.446666 -0.999931 8 1 0 -3.652725 1.477942 0.726201 9 6 0 -0.901159 0.136003 -1.530383 10 1 0 -0.036734 -0.278366 -2.068142 11 6 0 -1.189919 1.502284 -1.600938 12 1 0 -0.565518 2.170691 -2.211158 13 1 0 -2.250994 3.110540 -0.586879 14 1 0 -1.298457 -1.659540 -0.358169 15 6 0 -0.642755 0.322736 1.093488 16 1 0 0.265414 -0.239625 0.865871 17 6 0 -0.810607 1.715688 0.970823 18 1 0 -0.073213 2.423348 0.586332 19 6 0 -1.572149 -0.129574 2.162472 20 6 0 -1.803960 2.132525 1.994267 21 8 0 -1.879093 -1.214937 2.628165 22 8 0 -2.309318 3.195727 2.316072 23 8 0 -2.241846 0.991198 2.697312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489332 0.000000 3 C 2.519203 2.708234 0.000000 4 C 1.522109 2.513089 1.490939 0.000000 5 H 1.126664 2.112569 3.188995 2.167966 0.000000 6 H 1.123634 2.157550 3.352265 2.185249 1.803916 7 H 2.172624 3.311793 2.120923 1.125645 2.268593 8 H 2.170918 3.226089 2.163718 1.124724 2.946800 9 C 2.478582 1.394387 2.396047 2.899776 2.891390 10 H 3.456734 2.175460 3.394159 3.996334 3.729685 11 C 2.867912 2.391802 1.394589 2.500091 3.348001 12 H 3.959131 3.394113 2.172207 3.477387 4.355526 13 H 3.509561 3.797701 1.102478 2.204089 4.147580 14 H 2.207908 1.101529 3.792349 3.491449 2.642944 15 C 2.869300 2.176790 2.896947 3.133350 3.919135 16 H 3.523766 2.416213 3.658247 4.024215 4.442007 17 C 3.285647 2.939636 2.167241 2.851415 4.332339 18 H 4.136391 3.622370 2.472134 3.571739 5.093740 19 C 2.919343 2.815105 3.638290 3.295449 3.993154 20 C 3.601699 3.801356 2.733648 2.902880 4.676663 21 O 3.329116 3.298340 4.661844 4.057258 4.236923 22 O 4.461063 4.867268 3.256933 3.445146 5.449827 23 O 3.409837 3.735737 3.568078 3.193206 4.490771 6 7 8 9 10 6 H 0.000000 7 H 2.850275 0.000000 8 H 2.292286 1.798524 0.000000 9 C 3.404404 3.549505 3.803169 0.000000 10 H 4.315190 4.592654 4.895749 1.099143 0.000000 11 C 3.866303 3.027739 3.388449 1.398243 2.172286 12 H 4.965719 3.858654 4.317271 2.171650 2.509571 13 H 4.237490 2.563497 2.520795 3.400018 4.310657 14 H 2.459644 4.269777 4.069672 2.180804 2.534480 15 C 3.016893 4.242021 3.244891 2.643169 3.274826 16 H 3.716335 5.087390 4.280345 2.691472 2.949784 17 C 3.626638 3.892793 2.862517 2.959669 3.716240 18 H 4.628319 4.488489 3.704898 3.224582 3.787720 19 C 2.502104 4.377922 2.995961 3.762704 4.503080 20 C 3.619106 3.869353 2.335467 4.150218 5.043674 21 O 2.578555 5.043367 3.743639 4.480504 5.130959 22 O 4.484231 4.179545 2.698744 5.112733 6.037821 23 O 2.997274 4.188608 2.472403 4.516880 5.402208 11 12 13 14 15 11 C 0.000000 12 H 1.099551 0.000000 13 H 2.177311 2.522385 0.000000 14 H 3.399027 4.317573 4.869630 0.000000 15 C 2.991764 3.787029 3.630691 2.542965 0.000000 16 H 3.352221 3.996020 4.434681 2.441336 1.092168 17 C 2.608328 3.223678 2.539048 3.660107 1.408381 18 H 2.622889 2.851693 2.567370 4.366152 2.234761 19 C 4.119747 5.043131 4.303267 2.961306 1.486971 20 C 3.701317 4.384153 2.796188 4.491018 2.331337 21 O 5.073811 6.050372 5.402274 3.074573 2.499641 22 O 4.411776 4.958563 2.904786 5.634450 3.539240 23 O 4.454516 5.319244 3.908657 4.153596 2.361394 16 17 18 19 20 16 H 0.000000 17 C 2.234297 0.000000 18 H 2.698932 1.091955 0.000000 19 C 2.251648 2.324859 3.353869 0.000000 20 C 3.344051 1.485914 2.249965 2.280158 0.000000 21 O 2.942078 3.532281 4.546141 1.220286 3.407781 22 O 4.531442 2.499269 2.930654 3.409493 1.220387 23 O 3.339978 2.356713 3.348172 1.410914 1.410192 21 22 23 21 O 0.000000 22 O 4.442573 0.000000 23 O 2.236829 2.238268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089036 0.867459 -1.364494 2 6 0 -1.502616 1.256548 0.012339 3 6 0 -1.160270 -1.412327 -0.294969 4 6 0 -0.788559 -0.618442 -1.500986 5 1 0 -1.942832 1.132605 -2.050134 6 1 0 -0.207632 1.478851 -1.698981 7 1 0 -1.364925 -1.037341 -2.372423 8 1 0 0.299307 -0.756068 -1.751209 9 6 0 -2.350584 0.403731 0.718009 10 1 0 -3.013390 0.788322 1.505977 11 6 0 -2.186703 -0.973542 0.540962 12 1 0 -2.735031 -1.683889 1.176380 13 1 0 -0.855378 -2.471703 -0.309783 14 1 0 -1.440415 2.329920 0.251858 15 6 0 0.241427 0.657527 1.169017 16 1 0 -0.142224 1.240502 2.009126 17 6 0 0.348375 -0.745582 1.110868 18 1 0 0.019307 -1.450363 1.877265 19 6 0 1.299309 1.206323 0.279751 20 6 0 1.500238 -1.064374 0.227962 21 8 0 1.615654 2.327048 -0.084938 22 8 0 2.021313 -2.096273 -0.163202 23 8 0 2.052249 0.139879 -0.255465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156303 0.9040851 0.6912880 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 472.1949402955 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) = -0.491427913529E-01 A.U. after 15 cycles Convg = 0.3552D-08 -V/T = 0.9990 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=2.62D-01 Max=4.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=3.42D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.56D-03 Max=1.18D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-03 Max=5.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.03D-04 Max=5.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.71D-05 Max=9.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.67D-05 Max=2.24D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.90D-06 Max=6.48D-05 LinEq1: Iter= 8 NonCon= 54 RMS=8.48D-07 Max=1.43D-05 LinEq1: Iter= 9 NonCon= 8 RMS=1.86D-07 Max=2.56D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.05D-08 Max=2.26D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.71D-09 Max=4.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000023292 0.000105213 -0.000005193 2 6 0.000219931 0.000016777 -0.001691722 3 6 -0.000036750 0.000221139 -0.001229877 4 6 -0.000177441 -0.000751041 0.000006897 5 1 -0.000269475 -0.000470634 0.000448111 6 1 0.000393037 0.000839008 0.000239912 7 1 0.000191034 -0.000286908 -0.000335001 8 1 -0.000662833 0.001200583 -0.001039225 9 6 0.000122880 0.000006586 0.000197450 10 1 0.000056123 0.000026657 0.000063227 11 6 -0.000039143 0.000160638 -0.000009881 12 1 -0.000030771 0.000003701 -0.000034680 13 1 -0.000105180 0.000229366 -0.001111944 14 1 0.000092322 -0.000255244 -0.001160400 15 6 -0.000154156 0.000225778 0.000392252 16 1 -0.000062713 -0.000048981 -0.000121589 17 6 0.000101442 -0.000353042 0.000746642 18 1 -0.000212358 -0.000025075 -0.000408696 19 6 -0.000213809 0.000001581 -0.000019141 20 6 0.000210801 -0.000496499 0.000862853 21 8 0.000280097 -0.000339722 0.002120908 22 8 0.000192905 0.000322815 0.001574330 23 8 0.000080764 -0.000332697 0.000514767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120908 RMS 0.000570099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000818031 RMS 0.000148156 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05084 0.00073 0.00171 0.00290 0.00350 Eigenvalues --- 0.00492 0.00599 0.00706 0.00866 0.00979 Eigenvalues --- 0.01126 0.01272 0.01416 0.01507 0.01720 Eigenvalues --- 0.01849 0.01918 0.02214 0.02262 0.02381 Eigenvalues --- 0.02525 0.02810 0.02945 0.03079 0.03293 Eigenvalues --- 0.03511 0.03781 0.04118 0.04177 0.04540 Eigenvalues --- 0.05116 0.05449 0.06146 0.07061 0.08673 Eigenvalues --- 0.10119 0.10722 0.10875 0.11797 0.15732 Eigenvalues --- 0.18904 0.22858 0.23915 0.25505 0.27208 Eigenvalues --- 0.27575 0.29286 0.31209 0.32695 0.33352 Eigenvalues --- 0.33945 0.34499 0.36095 0.36183 0.36350 Eigenvalues --- 0.37183 0.37894 0.46604 0.50263 0.55415 Eigenvalues --- 0.65243 0.89315 0.90706 Eigenvectors required to have negative eigenvalues: R7 R13 R8 D113 R14 1 0.48519 0.47105 0.18218 -0.17494 0.15528 D117 D115 R28 D127 D110 1 0.14637 0.13648 -0.13498 -0.12801 -0.12144 RFO step: Lambda0=2.818475335D-06 Lambda=-1.31884555D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.01923162 RMS(Int)= 0.00044094 Iteration 2 RMS(Cart)= 0.00035582 RMS(Int)= 0.00017348 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81443 0.00014 0.00000 -0.00009 -0.00026 2.81417 R2 2.87637 -0.00004 0.00000 0.00001 0.00012 2.87649 R3 2.12909 -0.00001 0.00000 -0.00030 -0.00030 2.12879 R4 2.12336 -0.00002 0.00000 0.00025 0.00023 2.12360 R5 2.63501 0.00000 0.00000 -0.00024 -0.00030 2.63471 R6 2.08159 0.00006 0.00000 0.00053 0.00058 2.08217 R7 4.11354 0.00016 0.00000 -0.00331 -0.00329 4.11025 R8 5.31978 0.00044 0.00000 0.04443 0.04429 5.36407 R9 6.23296 0.00072 0.00000 0.09646 0.09618 6.32914 R10 2.81747 0.00012 0.00000 -0.00069 -0.00080 2.81667 R11 2.63539 -0.00002 0.00000 -0.00023 -0.00017 2.63522 R12 2.08338 0.00004 0.00000 -0.00005 -0.00008 2.08330 R13 4.09549 0.00021 0.00000 -0.00014 0.00011 4.09560 R14 5.16585 0.00043 0.00000 0.05955 0.05946 5.22531 R15 6.15471 0.00061 0.00000 0.08297 0.08282 6.23754 R16 2.12716 0.00000 0.00000 0.00027 0.00027 2.12743 R17 2.12542 0.00002 0.00000 -0.00032 -0.00026 2.12517 R18 4.87276 0.00026 0.00000 0.05465 0.05467 4.92743 R19 4.41339 0.00023 0.00000 0.04427 0.04445 4.45784 R20 4.67216 0.00055 0.00000 0.13494 0.13477 4.80694 R21 2.07708 0.00000 0.00000 0.00027 0.00027 2.07735 R22 2.64230 0.00014 0.00000 -0.00139 -0.00139 2.64090 R23 2.07785 0.00000 0.00000 0.00003 0.00003 2.07788 R24 5.28403 0.00052 0.00000 0.08915 0.08919 5.37322 R25 5.48925 0.00070 0.00000 0.12536 0.12535 5.61460 R26 5.81010 0.00082 0.00000 0.10399 0.10430 5.91441 R27 2.06390 0.00000 0.00000 0.00047 0.00047 2.06437 R28 2.66145 -0.00014 0.00000 0.00150 0.00166 2.66311 R29 2.80997 -0.00005 0.00000 0.00170 0.00192 2.81189 R30 2.06350 -0.00002 0.00000 0.00047 0.00047 2.06396 R31 2.80797 -0.00004 0.00000 0.00144 0.00155 2.80952 R32 2.30601 0.00008 0.00000 0.00019 0.00023 2.30623 R33 2.66624 0.00006 0.00000 -0.00070 -0.00088 2.66536 R34 2.30620 0.00012 0.00000 0.00015 0.00015 2.30635 R35 2.66488 0.00001 0.00000 -0.00110 -0.00106 2.66382 A1 1.97442 0.00003 0.00000 0.00283 0.00235 1.97677 A2 1.86572 0.00003 0.00000 0.00299 0.00332 1.86904 A3 1.92930 -0.00005 0.00000 -0.00299 -0.00341 1.92589 A4 1.90156 -0.00001 0.00000 0.00149 0.00146 1.90302 A5 1.92797 0.00000 0.00000 -0.00228 -0.00155 1.92642 A6 1.86005 -0.00001 0.00000 -0.00207 -0.00221 1.85784 A7 2.06797 0.00005 0.00000 0.00845 0.00858 2.07655 A8 2.02629 0.00002 0.00000 -0.00072 -0.00070 2.02559 A9 1.76894 -0.00017 0.00000 -0.01806 -0.01822 1.75072 A10 1.37633 -0.00009 0.00000 -0.00771 -0.00784 1.36850 A11 1.36432 -0.00005 0.00000 0.00433 0.00406 1.36838 A12 2.11796 -0.00005 0.00000 -0.00797 -0.00807 2.10989 A13 1.62083 0.00006 0.00000 0.00564 0.00587 1.62670 A14 2.14873 0.00000 0.00000 0.00216 0.00227 2.15101 A15 2.47893 -0.00006 0.00000 -0.01218 -0.01222 2.46671 A16 1.67837 0.00005 0.00000 0.01214 0.01206 1.69043 A17 1.51129 0.00005 0.00000 0.00612 0.00606 1.51734 A18 0.85995 -0.00012 0.00000 -0.01639 -0.01640 0.84356 A19 2.09535 0.00002 0.00000 -0.00027 -0.00023 2.09512 A20 2.01733 0.00001 0.00000 0.00113 0.00113 2.01846 A21 1.75926 -0.00012 0.00000 -0.00811 -0.00839 1.75087 A22 1.41448 -0.00004 0.00000 -0.00524 -0.00543 1.40905 A23 1.47163 0.00000 0.00000 -0.00644 -0.00659 1.46504 A24 2.11056 -0.00002 0.00000 -0.00387 -0.00391 2.10665 A25 1.59753 0.00004 0.00000 0.00583 0.00593 1.60346 A26 2.16712 -0.00003 0.00000 -0.00315 -0.00313 2.16400 A27 2.43535 -0.00007 0.00000 -0.00551 -0.00552 2.42983 A28 1.68286 0.00007 0.00000 0.01010 0.01020 1.69305 A29 0.87415 -0.00009 0.00000 -0.01443 -0.01444 0.85972 A30 1.98019 0.00002 0.00000 0.00175 0.00151 1.98171 A31 1.90883 -0.00002 0.00000 -0.00149 -0.00158 1.90725 A32 1.90746 0.00004 0.00000 0.00454 0.00507 1.91254 A33 1.87592 0.00001 0.00000 -0.00060 -0.00035 1.87557 A34 1.93472 -0.00006 0.00000 -0.00557 -0.00606 1.92867 A35 1.85197 0.00001 0.00000 0.00126 0.00129 1.85326 A36 2.14995 0.00024 0.00000 0.03335 0.03307 2.18302 A37 1.90179 0.00006 0.00000 -0.00226 -0.00275 1.89904 A38 2.10231 -0.00005 0.00000 -0.03129 -0.03128 2.07102 A39 2.11241 0.00000 0.00000 -0.00190 -0.00180 2.11061 A40 2.05678 0.00000 0.00000 0.00230 0.00210 2.05888 A41 2.10146 0.00000 0.00000 -0.00014 -0.00004 2.10141 A42 2.06244 0.00001 0.00000 -0.00016 -0.00024 2.06221 A43 2.10617 0.00000 0.00000 0.00033 0.00035 2.10653 A44 2.09986 0.00000 0.00000 0.00066 0.00070 2.10056 A45 1.55120 -0.00009 0.00000 -0.00322 -0.00305 1.54815 A46 1.88921 -0.00001 0.00000 -0.00455 -0.00482 1.88439 A47 2.20212 -0.00002 0.00000 -0.00170 -0.00174 2.20038 A48 2.10939 -0.00002 0.00000 -0.00454 -0.00473 2.10466 A49 1.86395 0.00002 0.00000 0.00029 0.00047 1.86442 A50 1.85502 0.00005 0.00000 0.00669 0.00664 1.86166 A51 1.61775 -0.00017 0.00000 -0.01789 -0.01791 1.59984 A52 2.20328 -0.00004 0.00000 -0.00216 -0.00213 2.20116 A53 1.87249 0.00006 0.00000 -0.00108 -0.00140 1.87109 A54 2.10850 0.00000 0.00000 -0.00198 -0.00177 2.10673 A55 2.10436 -0.00001 0.00000 -0.00966 -0.00983 2.09453 A56 2.34916 0.00004 0.00000 0.00333 0.00339 2.35255 A57 1.90451 -0.00002 0.00000 -0.00016 -0.00035 1.90416 A58 2.02915 -0.00002 0.00000 -0.00276 -0.00274 2.02641 A59 0.86877 -0.00006 0.00000 -0.01265 -0.01268 0.85610 A60 2.00875 0.00006 0.00000 0.01273 0.01263 2.02138 A61 1.01252 -0.00010 0.00000 -0.02166 -0.02162 0.99090 A62 1.64747 -0.00011 0.00000 -0.01790 -0.01827 1.62920 A63 1.63038 0.00008 0.00000 -0.00238 -0.00205 1.62833 A64 1.12542 -0.00004 0.00000 -0.02084 -0.02077 1.10465 A65 2.33733 0.00004 0.00000 0.01199 0.01186 2.34919 A66 2.35018 0.00004 0.00000 0.00143 0.00150 2.35168 A67 1.90067 -0.00004 0.00000 0.00068 0.00082 1.90149 A68 2.03203 0.00000 0.00000 -0.00178 -0.00208 2.02995 A69 0.71240 -0.00009 0.00000 -0.01362 -0.01359 0.69882 A70 0.88413 -0.00008 0.00000 -0.01251 -0.01247 0.87165 A71 1.26784 -0.00023 0.00000 -0.05010 -0.05005 1.21779 A72 1.27703 -0.00010 0.00000 -0.01836 -0.01861 1.25842 A73 1.69616 0.00000 0.00000 0.01378 0.01346 1.70962 A74 1.88235 -0.00001 0.00000 0.00082 0.00085 1.88319 D1 -0.69861 0.00021 0.00000 0.03993 0.04000 -0.65861 D2 2.83287 0.00016 0.00000 0.04244 0.04242 2.87529 D3 1.03996 0.00019 0.00000 0.03850 0.03865 1.07861 D4 1.42679 0.00016 0.00000 0.03929 0.03941 1.46621 D5 1.80408 0.00012 0.00000 0.03125 0.03119 1.83527 D6 1.39442 0.00023 0.00000 0.04546 0.04546 1.43987 D7 -1.35729 0.00019 0.00000 0.04797 0.04788 -1.30941 D8 3.13299 0.00022 0.00000 0.04403 0.04411 -3.10609 D9 -2.76336 0.00019 0.00000 0.04482 0.04487 -2.71850 D10 -2.38608 0.00015 0.00000 0.03678 0.03665 -2.34943 D11 -2.87108 0.00022 0.00000 0.04314 0.04293 -2.82814 D12 0.66041 0.00017 0.00000 0.04565 0.04535 0.70576 D13 -1.13250 0.00020 0.00000 0.04172 0.04158 -1.09092 D14 -0.74567 0.00017 0.00000 0.04250 0.04234 -0.70333 D15 -0.36838 0.00013 0.00000 0.03446 0.03412 -0.33426 D16 0.14932 -0.00017 0.00000 -0.04357 -0.04356 0.10576 D17 2.24331 -0.00016 0.00000 -0.04423 -0.04412 2.19919 D18 -2.01943 -0.00013 0.00000 -0.04102 -0.04062 -2.06005 D19 -1.92307 -0.00022 0.00000 -0.05010 -0.05020 -1.97328 D20 0.17091 -0.00021 0.00000 -0.05076 -0.05076 0.12015 D21 2.19136 -0.00018 0.00000 -0.04755 -0.04726 2.14410 D22 2.32251 -0.00021 0.00000 -0.04717 -0.04750 2.27500 D23 -1.86669 -0.00020 0.00000 -0.04783 -0.04806 -1.91476 D24 0.15375 -0.00017 0.00000 -0.04462 -0.04456 0.10920 D25 0.56888 -0.00008 0.00000 -0.03983 -0.04018 0.52870 D26 -1.62988 -0.00009 0.00000 -0.03963 -0.03960 -1.66949 D27 2.59012 -0.00008 0.00000 -0.03898 -0.03923 2.55089 D28 -2.68424 -0.00011 0.00000 -0.00983 -0.00996 -2.69421 D29 0.62620 -0.00011 0.00000 -0.01153 -0.01169 0.61451 D30 0.04617 -0.00005 0.00000 -0.01053 -0.01055 0.03562 D31 -2.92656 -0.00005 0.00000 -0.01223 -0.01228 -2.93885 D32 1.77400 0.00004 0.00000 0.00615 0.00605 1.78006 D33 -1.19874 0.00004 0.00000 0.00445 0.00432 -1.19441 D34 1.93658 -0.00002 0.00000 -0.00676 -0.00690 1.92968 D35 -1.03616 -0.00002 0.00000 -0.00847 -0.00863 -1.04478 D36 1.70640 -0.00004 0.00000 -0.01887 -0.01844 1.68796 D37 -1.26634 -0.00004 0.00000 -0.02057 -0.02017 -1.28651 D38 2.90079 0.00001 0.00000 0.00784 0.00783 2.90862 D39 -1.14907 -0.00005 0.00000 0.00365 0.00365 -1.14542 D40 -1.29131 0.00004 0.00000 0.01493 0.01504 -1.27627 D41 0.94201 -0.00001 0.00000 0.01074 0.01086 0.95287 D42 0.83733 0.00001 0.00000 0.00928 0.00943 0.84676 D43 3.07065 -0.00004 0.00000 0.00509 0.00525 3.07590 D44 1.79541 -0.00003 0.00000 -0.00700 -0.00709 1.78833 D45 -2.25445 -0.00009 0.00000 -0.01119 -0.01127 -2.26572 D46 -0.78419 0.00001 0.00000 0.01585 0.01611 -0.76808 D47 1.25550 0.00001 0.00000 0.02135 0.02170 1.27720 D48 -2.83398 -0.00001 0.00000 0.01683 0.01707 -2.81692 D49 0.22674 -0.00007 0.00000 -0.01926 -0.01918 0.20756 D50 2.34868 -0.00008 0.00000 -0.00542 -0.00570 2.34298 D51 2.25954 -0.00019 0.00000 -0.03969 -0.03979 2.21975 D52 0.47656 0.00006 0.00000 0.02510 0.02496 0.50152 D53 -1.63603 0.00006 0.00000 0.02629 0.02624 -1.60979 D54 2.63045 0.00007 0.00000 0.02809 0.02810 2.65855 D55 -3.02659 0.00006 0.00000 0.01558 0.01554 -3.01105 D56 1.14400 0.00007 0.00000 0.01677 0.01682 1.16082 D57 -0.87270 0.00008 0.00000 0.01857 0.01868 -0.85402 D58 -1.23651 0.00008 0.00000 0.02321 0.02311 -1.21340 D59 2.93408 0.00009 0.00000 0.02440 0.02439 2.95847 D60 0.91738 0.00010 0.00000 0.02620 0.02625 0.94363 D61 -1.69547 0.00011 0.00000 0.03196 0.03188 -1.66359 D62 2.47512 0.00011 0.00000 0.03315 0.03316 2.50828 D63 0.45842 0.00012 0.00000 0.03495 0.03502 0.49344 D64 -2.06578 0.00014 0.00000 0.03831 0.03816 -2.02762 D65 2.10481 0.00014 0.00000 0.03950 0.03943 2.14424 D66 0.08811 0.00015 0.00000 0.04130 0.04129 0.12941 D67 -0.60112 0.00005 0.00000 0.00348 0.00361 -0.59751 D68 2.72336 0.00003 0.00000 -0.00171 -0.00158 2.72177 D69 2.92155 0.00004 0.00000 0.01241 0.01241 2.93397 D70 -0.03715 0.00002 0.00000 0.00722 0.00722 -0.02993 D71 1.20380 -0.00006 0.00000 -0.00253 -0.00265 1.20115 D72 -1.75490 -0.00008 0.00000 -0.00772 -0.00785 -1.76275 D73 1.14594 0.00000 0.00000 -0.00630 -0.00636 1.13958 D74 -1.81276 -0.00002 0.00000 -0.01150 -0.01156 -1.82431 D75 1.49567 -0.00002 0.00000 -0.01760 -0.01746 1.47821 D76 -1.46303 -0.00004 0.00000 -0.02279 -0.02265 -1.48568 D77 0.97299 0.00004 0.00000 0.01633 0.01638 0.98936 D78 -3.05750 -0.00006 0.00000 0.00857 0.00863 -3.04887 D79 -1.13898 0.00004 0.00000 0.01640 0.01644 -1.12253 D80 1.11372 -0.00006 0.00000 0.00864 0.00870 1.12242 D81 3.02613 0.00005 0.00000 0.01845 0.01840 3.04453 D82 -1.00436 -0.00005 0.00000 0.01068 0.01065 -0.99371 D83 2.24855 0.00011 0.00000 0.00846 0.00856 2.25711 D84 -1.78194 0.00001 0.00000 0.00070 0.00081 -1.78112 D85 -0.26389 -0.00008 0.00000 -0.01985 -0.01993 -0.28382 D86 0.54801 0.00001 0.00000 0.01944 0.01956 0.56757 D87 -2.36499 -0.00007 0.00000 -0.01521 -0.01525 -2.38024 D88 -1.55309 0.00002 0.00000 0.02409 0.02424 -1.52885 D89 1.62351 -0.00019 0.00000 -0.04390 -0.04436 1.57915 D90 1.00604 -0.00016 0.00000 -0.03327 -0.03303 0.97301 D91 -0.57167 -0.00019 0.00000 -0.04549 -0.04567 -0.61733 D92 -1.18914 -0.00017 0.00000 -0.03485 -0.03434 -1.22348 D93 -2.60321 -0.00018 0.00000 -0.04265 -0.04290 -2.64611 D94 3.06251 -0.00015 0.00000 -0.03201 -0.03157 3.03093 D95 -0.35593 0.00003 0.00000 0.02265 0.02293 -0.33300 D96 -0.76965 0.00005 0.00000 0.02696 0.02714 -0.74251 D97 0.66468 0.00011 0.00000 0.04477 0.04521 0.70990 D98 0.36951 0.00013 0.00000 0.02779 0.02782 0.39733 D99 0.83511 0.00013 0.00000 0.02978 0.02984 0.86495 D100 -0.14444 0.00013 0.00000 0.05327 0.05303 -0.09141 D101 2.21692 0.00017 0.00000 0.05141 0.05146 2.26838 D102 -0.48556 0.00016 0.00000 0.03861 0.03850 -0.44706 D103 0.03521 -0.00003 0.00000 -0.00944 -0.00939 0.02582 D104 2.99459 -0.00001 0.00000 -0.00430 -0.00425 2.99035 D105 -2.93864 -0.00002 0.00000 -0.01095 -0.01093 -2.94957 D106 0.02075 0.00000 0.00000 -0.00581 -0.00579 0.01496 D107 -2.79543 -0.00010 0.00000 -0.00304 -0.00303 -2.79845 D108 0.11567 -0.00002 0.00000 -0.01677 -0.01680 0.09886 D109 -1.73345 0.00019 0.00000 0.00269 0.00268 -1.73077 D110 1.87470 0.00016 0.00000 0.01466 0.01461 1.88931 D111 1.90361 -0.00015 0.00000 -0.02565 -0.02566 1.87796 D112 0.05450 0.00006 0.00000 -0.00619 -0.00617 0.04832 D113 -2.62054 0.00002 0.00000 0.00578 0.00576 -2.61478 D114 -1.72354 -0.00020 0.00000 -0.03928 -0.03927 -1.76281 D115 2.71053 0.00001 0.00000 -0.01982 -0.01979 2.69074 D116 0.03549 -0.00002 0.00000 -0.00785 -0.00785 0.02764 D117 -0.52344 0.00011 0.00000 0.02168 0.02179 -0.50165 D118 2.64914 0.00001 0.00000 0.00410 0.00417 2.65331 D119 3.07250 0.00015 0.00000 0.03358 0.03361 3.10611 D120 -0.03811 0.00005 0.00000 0.01599 0.01599 -0.02212 D121 -1.40371 -0.00013 0.00000 -0.03908 -0.03894 -1.44264 D122 -2.29887 -0.00007 0.00000 -0.01493 -0.01506 -2.31392 D123 -3.13506 -0.00014 0.00000 -0.01788 -0.01787 3.13025 D124 -0.02182 -0.00001 0.00000 -0.00276 -0.00275 -0.02457 D125 2.17399 -0.00014 0.00000 -0.02781 -0.02766 2.14633 D126 1.27883 -0.00009 0.00000 -0.00367 -0.00378 1.27505 D127 0.44263 -0.00015 0.00000 -0.00661 -0.00659 0.43604 D128 -2.72731 -0.00003 0.00000 0.00851 0.00853 -2.71878 D129 -1.51096 -0.00002 0.00000 -0.01846 -0.01836 -1.52932 D130 -0.58289 -0.00006 0.00000 -0.02147 -0.02131 -0.60421 D131 1.59799 0.00008 0.00000 0.00010 0.00022 1.59821 D132 2.52606 0.00005 0.00000 -0.00290 -0.00274 2.52332 D133 0.28293 -0.00005 0.00000 -0.02357 -0.02369 0.25924 D134 -0.91813 0.00004 0.00000 -0.00053 -0.00051 -0.91864 D135 1.22548 -0.00015 0.00000 -0.04076 -0.04089 1.18459 D136 0.02442 -0.00006 0.00000 -0.01771 -0.01771 0.00671 D137 -1.89151 -0.00023 0.00000 -0.05483 -0.05493 -1.94644 D138 -3.09257 -0.00014 0.00000 -0.03179 -0.03175 -3.12432 D139 0.97939 -0.00002 0.00000 -0.00558 -0.00563 0.97377 D140 1.26132 -0.00004 0.00000 -0.01492 -0.01504 1.24628 D141 -0.00222 0.00004 0.00000 0.01278 0.01278 0.01056 D142 3.11685 0.00014 0.00000 0.02484 0.02482 -3.14151 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.093446 0.001800 NO RMS Displacement 0.019288 0.001200 NO Predicted change in Energy=-7.367967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037154 -0.290000 -0.344582 2 6 0 -1.612716 -0.628584 -0.616679 3 6 0 -2.129349 2.028682 -0.732896 4 6 0 -3.307027 1.208002 -0.331403 5 1 0 -3.652157 -0.766963 -1.159009 6 1 0 -3.371956 -0.756398 0.621448 7 1 0 -4.142109 1.441541 -1.049380 8 1 0 -3.673292 1.516026 0.686276 9 6 0 -0.900673 0.137226 -1.538851 10 1 0 -0.039926 -0.283507 -2.077856 11 6 0 -1.179474 1.504830 -1.609216 12 1 0 -0.548295 2.170081 -2.215928 13 1 0 -2.244007 3.118561 -0.612987 14 1 0 -1.307679 -1.661390 -0.383644 15 6 0 -0.654685 0.316812 1.091900 16 1 0 0.256971 -0.236703 0.855505 17 6 0 -0.833606 1.709758 0.974884 18 1 0 -0.100449 2.423094 0.592081 19 6 0 -1.559565 -0.143737 2.179645 20 6 0 -1.817297 2.115556 2.013179 21 8 0 -1.830849 -1.227240 2.671394 22 8 0 -2.315990 3.175191 2.356717 23 8 0 -2.240513 0.969067 2.715685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489194 0.000000 3 C 2.520156 2.709517 0.000000 4 C 1.522175 2.514979 1.490516 0.000000 5 H 1.126505 2.114850 3.211876 2.168994 0.000000 6 H 1.123758 2.155045 3.336914 2.184264 1.802402 7 H 2.171612 3.297040 2.120401 1.125785 2.264853 8 H 2.174643 3.247001 2.158849 1.124589 2.935569 9 C 2.484624 1.394228 2.395165 2.897418 2.921045 10 H 3.462320 2.174348 3.394234 3.993575 3.758487 11 C 2.876055 2.392548 1.394497 2.499479 3.387904 12 H 3.968420 3.394572 2.172351 3.476727 4.401961 13 H 3.509903 3.799953 1.102434 2.204436 4.168732 14 H 2.207559 1.101835 3.796544 3.497646 2.626360 15 C 2.847430 2.175049 2.904310 3.139256 3.902051 16 H 3.506324 2.411768 3.653698 4.024674 4.429528 17 C 3.255095 2.933927 2.167297 2.841822 4.316466 18 H 4.106392 3.613972 2.455109 3.551255 5.085018 19 C 2.928546 2.838544 3.677901 3.344575 3.989231 20 C 3.582428 3.806351 2.765113 2.922330 4.662446 21 O 3.380785 3.349238 4.720098 4.138393 4.266265 22 O 4.452487 4.878973 3.300762 3.475338 5.448509 23 O 3.403692 3.748502 3.609412 3.237173 4.474349 6 7 8 9 10 6 H 0.000000 7 H 2.866311 0.000000 8 H 2.293233 1.799400 0.000000 9 C 3.401867 3.528133 3.813096 0.000000 10 H 4.314197 4.567434 4.907148 1.099285 0.000000 11 C 3.859533 3.015730 3.389475 1.397505 2.171714 12 H 4.958634 3.848000 4.314648 2.171429 2.509501 13 H 4.220357 2.570142 2.509793 3.398548 4.310207 14 H 2.467885 4.255040 4.103270 2.176046 2.525097 15 C 2.959166 4.244080 3.273321 2.648322 3.284154 16 H 3.673414 5.079073 4.306700 2.685684 2.948719 17 C 3.556692 3.887901 2.860881 2.965842 3.731254 18 H 4.562103 4.471337 3.687391 3.225898 3.802357 19 C 2.467406 4.428232 3.074542 3.786858 4.522738 20 C 3.549929 3.903628 2.358988 4.167841 5.064693 21 O 2.607486 5.129179 3.854971 4.522517 5.162695 22 O 4.425337 4.235770 2.717621 5.138852 6.067000 23 O 2.939936 4.244410 2.543722 4.537423 5.421214 11 12 13 14 15 11 C 0.000000 12 H 1.099566 0.000000 13 H 2.174818 2.518824 0.000000 14 H 3.397559 4.314406 4.876191 0.000000 15 C 2.997135 3.793106 3.644501 2.552824 0.000000 16 H 3.342328 3.984315 4.434992 2.452213 1.092418 17 C 2.615185 3.236446 2.548586 3.665376 1.409256 18 H 2.617864 2.854733 2.555525 4.369491 2.234596 19 C 4.149423 5.069269 4.348545 2.989509 1.487986 20 C 3.728478 4.415732 2.843387 4.502198 2.331502 21 O 5.119778 6.088733 5.462953 3.129769 2.502451 22 O 4.450888 5.004406 2.971116 5.649670 3.539777 23 O 4.485267 5.350406 3.962373 4.170770 2.361560 16 17 18 19 20 16 H 0.000000 17 C 2.234350 0.000000 18 H 2.696601 1.092202 0.000000 19 C 2.249842 2.326781 3.352312 0.000000 20 C 3.343040 1.486733 2.249814 2.280031 0.000000 21 O 2.938981 3.535336 4.543431 1.220407 3.407010 22 O 4.529325 2.500883 2.930565 3.408638 1.220467 23 O 3.339397 2.357625 3.347201 1.410447 1.409632 21 22 23 21 O 0.000000 22 O 4.440246 0.000000 23 O 2.234626 2.236411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060917 0.859777 -1.375047 2 6 0 -1.480668 1.288218 -0.011981 3 6 0 -1.222071 -1.397029 -0.265073 4 6 0 -0.838916 -0.641611 -1.491520 5 1 0 -1.879899 1.166262 -2.085223 6 1 0 -0.138675 1.417513 -1.693218 7 1 0 -1.456400 -1.043700 -2.342655 8 1 0 0.234252 -0.844215 -1.759779 9 6 0 -2.350453 0.475316 0.713648 10 1 0 -3.001814 0.897865 1.491856 11 6 0 -2.226821 -0.909269 0.569905 12 1 0 -2.791092 -1.588505 1.225102 13 1 0 -0.957623 -2.467271 -0.261719 14 1 0 -1.403254 2.366343 0.201780 15 6 0 0.255701 0.669345 1.142514 16 1 0 -0.116903 1.267718 1.977076 17 6 0 0.328805 -0.737295 1.097539 18 1 0 -0.015667 -1.424972 1.873003 19 6 0 1.342296 1.185276 0.266599 20 6 0 1.481480 -1.090164 0.227368 21 8 0 1.712934 2.294995 -0.080595 22 8 0 1.992442 -2.136053 -0.139475 23 8 0 2.064181 0.095754 -0.263672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184001 0.8927181 0.6832338 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 471.4174442279 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) = -0.498820446672E-01 A.U. after 15 cycles Convg = 0.4331D-08 -V/T = 0.9989 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=2.63D-01 Max=4.85D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=3.50D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.52D-03 Max=1.21D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.07D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.07D-04 Max=5.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.66D-05 Max=1.01D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.55D-05 Max=1.81D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.38D-06 Max=5.49D-05 LinEq1: Iter= 8 NonCon= 54 RMS=7.61D-07 Max=1.32D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.73D-07 Max=2.57D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.99D-08 Max=2.73D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.71D-09 Max=4.90D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000016858 0.000047544 -0.000041303 2 6 0.000111087 -0.000061028 -0.000783516 3 6 0.000048885 0.000164321 -0.000646771 4 6 -0.000171832 -0.000441846 0.000028344 5 1 -0.000139214 -0.000266670 0.000270213 6 1 0.000130440 0.000643105 0.000174122 7 1 0.000138346 -0.000179309 -0.000210152 8 1 -0.000492967 0.000650052 -0.000689088 9 6 0.000117749 0.000003408 0.000131608 10 1 0.000025370 0.000017502 0.000034177 11 6 -0.000061936 0.000078084 -0.000001317 12 1 -0.000024213 0.000001447 -0.000020606 13 1 -0.000025431 0.000145606 -0.000592898 14 1 -0.000023742 -0.000113176 -0.000570812 15 6 0.000041661 0.000125883 0.000186783 16 1 -0.000033112 -0.000016944 -0.000090051 17 6 -0.000033603 -0.000314232 0.000368969 18 1 -0.000093549 0.000017910 -0.000098024 19 6 -0.000008141 0.000001334 -0.000064737 20 6 0.000137111 -0.000214199 0.000507177 21 8 0.000271856 -0.000199415 0.000977404 22 8 0.000073995 0.000122180 0.000770763 23 8 0.000028100 -0.000211554 0.000359714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977404 RMS 0.000305169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370848 RMS 0.000081167 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05113 0.00067 0.00166 0.00283 0.00340 Eigenvalues --- 0.00470 0.00585 0.00687 0.00864 0.00974 Eigenvalues --- 0.01125 0.01265 0.01425 0.01503 0.01717 Eigenvalues --- 0.01844 0.01912 0.02218 0.02255 0.02406 Eigenvalues --- 0.02523 0.02805 0.02962 0.03054 0.03308 Eigenvalues --- 0.03525 0.03783 0.04123 0.04176 0.04548 Eigenvalues --- 0.05144 0.05475 0.06189 0.07074 0.08709 Eigenvalues --- 0.10110 0.10762 0.10894 0.11829 0.15815 Eigenvalues --- 0.18926 0.22850 0.23988 0.25585 0.27232 Eigenvalues --- 0.27412 0.29327 0.31388 0.32770 0.33371 Eigenvalues --- 0.33954 0.34550 0.36116 0.36185 0.36356 Eigenvalues --- 0.37133 0.37831 0.46664 0.50354 0.55409 Eigenvalues --- 0.65278 0.88960 0.90681 Eigenvectors required to have negative eigenvalues: R7 R13 R8 D113 R14 1 0.48441 0.46814 0.18868 -0.17533 0.16091 D117 D115 R28 D127 D110 1 0.14561 0.13942 -0.13637 -0.12759 -0.11819 RFO step: Lambda0=1.046989501D-06 Lambda=-6.23346744D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.02493927 RMS(Int)= 0.00074355 Iteration 2 RMS(Cart)= 0.00060108 RMS(Int)= 0.00027447 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00027447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81417 0.00014 0.00000 0.00034 0.00015 2.81432 R2 2.87649 -0.00008 0.00000 -0.00011 -0.00008 2.87641 R3 2.12879 -0.00001 0.00000 -0.00029 -0.00029 2.12849 R4 2.12360 0.00000 0.00000 0.00027 0.00028 2.12388 R5 2.63471 0.00001 0.00000 -0.00002 -0.00002 2.63469 R6 2.08217 0.00001 0.00000 0.00042 0.00061 2.08278 R7 4.11025 0.00009 0.00000 -0.00288 -0.00301 4.10723 R8 5.36407 0.00020 0.00000 0.01359 0.01326 5.37733 R9 6.32914 0.00031 0.00000 0.05283 0.05253 6.38168 R10 2.81667 0.00011 0.00000 -0.00065 -0.00080 2.81587 R11 2.63522 -0.00003 0.00000 -0.00012 0.00009 2.63531 R12 2.08330 0.00003 0.00000 -0.00008 0.00007 2.08337 R13 4.09560 0.00015 0.00000 0.00034 0.00059 4.09619 R14 5.22531 0.00023 0.00000 0.05851 0.05828 5.28359 R15 6.23754 0.00029 0.00000 0.07021 0.07002 6.30755 R16 2.12743 -0.00001 0.00000 0.00036 0.00036 2.12779 R17 2.12517 0.00000 0.00000 -0.00052 -0.00035 2.12482 R18 4.92743 0.00019 0.00000 0.07081 0.07099 4.99843 R19 4.45784 0.00018 0.00000 0.05086 0.05107 4.50891 R20 4.80694 0.00037 0.00000 0.17821 0.17783 4.98476 R21 2.07735 0.00000 0.00000 0.00023 0.00023 2.07758 R22 2.64090 0.00008 0.00000 -0.00105 -0.00082 2.64008 R23 2.07788 0.00000 0.00000 -0.00004 -0.00004 2.07784 R24 5.37322 0.00029 0.00000 0.09676 0.09683 5.47005 R25 5.61460 0.00036 0.00000 0.12474 0.12475 5.73935 R26 5.91441 0.00037 0.00000 0.03128 0.03158 5.94599 R27 2.06437 0.00000 0.00000 0.00026 0.00026 2.06464 R28 2.66311 -0.00010 0.00000 0.00110 0.00108 2.66418 R29 2.81189 -0.00005 0.00000 0.00075 0.00104 2.81292 R30 2.06396 -0.00002 0.00000 0.00045 0.00045 2.06441 R31 2.80952 -0.00001 0.00000 0.00149 0.00148 2.81099 R32 2.30623 0.00000 0.00000 0.00015 0.00037 2.30661 R33 2.66536 0.00007 0.00000 -0.00064 -0.00079 2.66457 R34 2.30635 0.00005 0.00000 0.00011 0.00030 2.30665 R35 2.66382 0.00000 0.00000 -0.00059 -0.00031 2.66351 A1 1.97677 0.00002 0.00000 0.00287 0.00241 1.97919 A2 1.86904 0.00001 0.00000 0.00228 0.00259 1.87163 A3 1.92589 -0.00002 0.00000 -0.00147 -0.00203 1.92386 A4 1.90302 -0.00001 0.00000 0.00130 0.00131 1.90433 A5 1.92642 -0.00001 0.00000 -0.00313 -0.00243 1.92399 A6 1.85784 0.00000 0.00000 -0.00192 -0.00192 1.85592 A7 2.07655 0.00002 0.00000 0.00738 0.00759 2.08415 A8 2.02559 0.00001 0.00000 -0.00139 -0.00137 2.02422 A9 1.75072 -0.00008 0.00000 -0.01011 -0.01046 1.74026 A10 1.36850 -0.00004 0.00000 0.00200 0.00172 1.37022 A11 1.36838 -0.00001 0.00000 0.01739 0.01702 1.38540 A12 2.10989 -0.00002 0.00000 -0.00551 -0.00566 2.10423 A13 1.62670 0.00002 0.00000 -0.00054 -0.00020 1.62651 A14 2.15101 -0.00001 0.00000 0.00222 0.00238 2.15338 A15 2.46671 -0.00005 0.00000 -0.01303 -0.01333 2.45338 A16 1.69043 0.00003 0.00000 0.00916 0.00902 1.69945 A17 1.51734 0.00003 0.00000 -0.00499 -0.00510 1.51225 A18 0.84356 -0.00007 0.00000 -0.00920 -0.00911 0.83444 A19 2.09512 0.00001 0.00000 -0.00210 -0.00194 2.09318 A20 2.01846 0.00001 0.00000 0.00138 0.00131 2.01977 A21 1.75087 -0.00006 0.00000 -0.00490 -0.00539 1.74548 A22 1.40905 -0.00002 0.00000 -0.00844 -0.00879 1.40026 A23 1.46504 -0.00001 0.00000 -0.01586 -0.01611 1.44893 A24 2.10665 -0.00001 0.00000 -0.00276 -0.00283 2.10382 A25 1.60346 0.00002 0.00000 0.00682 0.00698 1.61044 A26 2.16400 -0.00001 0.00000 -0.00319 -0.00325 2.16075 A27 2.42983 -0.00003 0.00000 0.00174 0.00147 2.43130 A28 1.69305 0.00005 0.00000 0.00701 0.00717 1.70022 A29 0.85972 -0.00004 0.00000 -0.01233 -0.01234 0.84737 A30 1.98171 0.00001 0.00000 0.00089 0.00042 1.98212 A31 1.90725 -0.00001 0.00000 -0.00128 -0.00134 1.90591 A32 1.91254 0.00002 0.00000 0.00395 0.00479 1.91732 A33 1.87557 0.00001 0.00000 -0.00144 -0.00100 1.87458 A34 1.92867 -0.00003 0.00000 -0.00330 -0.00398 1.92468 A35 1.85326 0.00001 0.00000 0.00108 0.00103 1.85429 A36 2.18302 0.00009 0.00000 0.02006 0.01900 2.20202 A37 1.89904 0.00001 0.00000 -0.01165 -0.01248 1.88656 A38 2.07102 -0.00005 0.00000 -0.04987 -0.04956 2.02146 A39 2.11061 0.00000 0.00000 -0.00174 -0.00156 2.10905 A40 2.05888 0.00000 0.00000 0.00195 0.00159 2.06047 A41 2.10141 0.00000 0.00000 -0.00015 0.00001 2.10142 A42 2.06221 0.00001 0.00000 -0.00030 -0.00045 2.06176 A43 2.10653 -0.00001 0.00000 0.00052 0.00059 2.10711 A44 2.10056 0.00000 0.00000 0.00051 0.00057 2.10113 A45 1.54815 -0.00003 0.00000 0.00314 0.00348 1.55164 A46 1.88439 0.00000 0.00000 -0.00437 -0.00484 1.87954 A47 2.20038 0.00000 0.00000 -0.00107 -0.00111 2.19927 A48 2.10466 -0.00001 0.00000 -0.00286 -0.00305 2.10160 A49 1.86442 -0.00001 0.00000 0.00087 0.00120 1.86562 A50 1.86166 0.00003 0.00000 0.00767 0.00743 1.86909 A51 1.59984 -0.00008 0.00000 -0.01741 -0.01728 1.58256 A52 2.20116 -0.00003 0.00000 -0.00182 -0.00179 2.19936 A53 1.87109 0.00006 0.00000 -0.00148 -0.00188 1.86921 A54 2.10673 -0.00003 0.00000 -0.00278 -0.00246 2.10427 A55 2.09453 -0.00001 0.00000 -0.01447 -0.01489 2.07965 A56 2.35255 0.00001 0.00000 0.00162 0.00148 2.35404 A57 1.90416 0.00001 0.00000 -0.00021 -0.00048 1.90368 A58 2.02641 -0.00002 0.00000 -0.00128 -0.00093 2.02547 A59 0.85610 -0.00003 0.00000 -0.01193 -0.01197 0.84412 A60 2.02138 0.00004 0.00000 0.01754 0.01725 2.03863 A61 0.99090 -0.00005 0.00000 -0.02277 -0.02275 0.96814 A62 1.62920 -0.00005 0.00000 -0.01083 -0.01157 1.61763 A63 1.62833 0.00002 0.00000 -0.02344 -0.02294 1.60539 A64 1.10465 -0.00001 0.00000 -0.02504 -0.02490 1.07976 A65 2.34919 0.00004 0.00000 0.02072 0.02017 2.36935 A66 2.35168 0.00003 0.00000 0.00098 0.00084 2.35252 A67 1.90149 -0.00004 0.00000 0.00079 0.00104 1.90252 A68 2.02995 0.00000 0.00000 -0.00166 -0.00181 2.02814 A69 0.69882 -0.00002 0.00000 -0.00733 -0.00740 0.69142 A70 0.87165 -0.00002 0.00000 -0.00331 -0.00347 0.86819 A71 1.21779 -0.00012 0.00000 -0.05317 -0.05336 1.16443 A72 1.25842 -0.00004 0.00000 -0.01128 -0.01161 1.24681 A73 1.70962 0.00000 0.00000 0.02421 0.02326 1.73287 A74 1.88319 -0.00002 0.00000 0.00037 0.00030 1.88349 D1 -0.65861 0.00012 0.00000 0.04316 0.04323 -0.61538 D2 2.87529 0.00010 0.00000 0.04323 0.04314 2.91843 D3 1.07861 0.00011 0.00000 0.03858 0.03883 1.11744 D4 1.46621 0.00009 0.00000 0.04751 0.04769 1.51390 D5 1.83527 0.00007 0.00000 0.04155 0.04146 1.87673 D6 1.43987 0.00013 0.00000 0.04805 0.04810 1.48797 D7 -1.30941 0.00011 0.00000 0.04813 0.04801 -1.26140 D8 -3.10609 0.00012 0.00000 0.04348 0.04370 -3.06239 D9 -2.71850 0.00010 0.00000 0.05240 0.05256 -2.66593 D10 -2.34943 0.00008 0.00000 0.04644 0.04634 -2.30310 D11 -2.82814 0.00013 0.00000 0.04629 0.04622 -2.78192 D12 0.70576 0.00011 0.00000 0.04636 0.04612 0.75189 D13 -1.09092 0.00011 0.00000 0.04171 0.04182 -1.04911 D14 -0.70333 0.00010 0.00000 0.05064 0.05068 -0.65265 D15 -0.33426 0.00008 0.00000 0.04468 0.04445 -0.28981 D16 0.10576 -0.00011 0.00000 -0.05144 -0.05145 0.05431 D17 2.19919 -0.00010 0.00000 -0.05358 -0.05338 2.14580 D18 -2.06005 -0.00009 0.00000 -0.05079 -0.05021 -2.11026 D19 -1.97328 -0.00013 0.00000 -0.05702 -0.05716 -2.03044 D20 0.12015 -0.00013 0.00000 -0.05916 -0.05910 0.06105 D21 2.14410 -0.00011 0.00000 -0.05637 -0.05592 2.08818 D22 2.27500 -0.00012 0.00000 -0.05367 -0.05422 2.22078 D23 -1.91476 -0.00012 0.00000 -0.05581 -0.05616 -1.97091 D24 0.10920 -0.00010 0.00000 -0.05302 -0.05298 0.05622 D25 0.52870 -0.00009 0.00000 -0.06835 -0.06842 0.46028 D26 -1.66949 -0.00009 0.00000 -0.06871 -0.06829 -1.73778 D27 2.55089 -0.00008 0.00000 -0.06747 -0.06745 2.48344 D28 -2.69421 -0.00006 0.00000 -0.00905 -0.00933 -2.70353 D29 0.61451 -0.00006 0.00000 -0.00942 -0.00963 0.60488 D30 0.03562 -0.00003 0.00000 -0.00799 -0.00805 0.02757 D31 -2.93885 -0.00003 0.00000 -0.00835 -0.00835 -2.94720 D32 1.78006 0.00002 0.00000 0.00156 0.00149 1.78155 D33 -1.19441 0.00002 0.00000 0.00120 0.00120 -1.19322 D34 1.92968 -0.00002 0.00000 -0.01833 -0.01853 1.91115 D35 -1.04478 -0.00002 0.00000 -0.01869 -0.01883 -1.06362 D36 1.68796 -0.00002 0.00000 -0.03994 -0.03925 1.64871 D37 -1.28651 -0.00003 0.00000 -0.04030 -0.03955 -1.32606 D38 2.90862 0.00002 0.00000 0.02481 0.02473 2.93335 D39 -1.14542 0.00001 0.00000 0.02392 0.02382 -1.12160 D40 -1.27627 0.00003 0.00000 0.03056 0.03074 -1.24554 D41 0.95287 0.00002 0.00000 0.02967 0.02983 0.98270 D42 0.84676 0.00002 0.00000 0.02614 0.02622 0.87298 D43 3.07590 0.00001 0.00000 0.02525 0.02531 3.10122 D44 1.78833 -0.00002 0.00000 -0.00600 -0.00606 1.78227 D45 -2.26572 -0.00003 0.00000 -0.00689 -0.00697 -2.27268 D46 -0.76808 0.00005 0.00000 0.03755 0.03784 -0.73024 D47 1.27720 0.00005 0.00000 0.04791 0.04833 1.32553 D48 -2.81692 0.00004 0.00000 0.03804 0.03824 -2.77868 D49 0.20756 -0.00005 0.00000 -0.02814 -0.02791 0.17965 D50 2.34298 -0.00006 0.00000 0.00066 0.00017 2.34315 D51 2.21975 -0.00012 0.00000 -0.05601 -0.05605 2.16371 D52 0.50152 0.00005 0.00000 0.03356 0.03343 0.53495 D53 -1.60979 0.00005 0.00000 0.03561 0.03554 -1.57425 D54 2.65855 0.00005 0.00000 0.03688 0.03696 2.69552 D55 -3.01105 0.00004 0.00000 0.02318 0.02322 -2.98783 D56 1.16082 0.00004 0.00000 0.02523 0.02534 1.18615 D57 -0.85402 0.00005 0.00000 0.02650 0.02676 -0.82726 D58 -1.21340 0.00006 0.00000 0.02903 0.02896 -1.18444 D59 2.95847 0.00007 0.00000 0.03108 0.03107 2.98955 D60 0.94363 0.00007 0.00000 0.03234 0.03250 0.97613 D61 -1.66359 0.00007 0.00000 0.04266 0.04270 -1.62089 D62 2.50828 0.00007 0.00000 0.04471 0.04481 2.55309 D63 0.49344 0.00008 0.00000 0.04598 0.04624 0.53968 D64 -2.02762 0.00008 0.00000 0.04616 0.04614 -1.98149 D65 2.14424 0.00009 0.00000 0.04821 0.04825 2.19250 D66 0.12941 0.00009 0.00000 0.04948 0.04968 0.17908 D67 -0.59751 0.00002 0.00000 0.00027 0.00044 -0.59707 D68 2.72177 0.00001 0.00000 -0.00438 -0.00413 2.71765 D69 2.93397 0.00002 0.00000 0.01029 0.01025 2.94421 D70 -0.02993 0.00001 0.00000 0.00564 0.00568 -0.02425 D71 1.20115 -0.00004 0.00000 -0.00169 -0.00198 1.19917 D72 -1.76275 -0.00005 0.00000 -0.00634 -0.00655 -1.76930 D73 1.13958 0.00000 0.00000 -0.01537 -0.01552 1.12407 D74 -1.82431 -0.00002 0.00000 -0.02002 -0.02008 -1.84440 D75 1.47821 -0.00001 0.00000 -0.03278 -0.03291 1.44531 D76 -1.48568 -0.00003 0.00000 -0.03743 -0.03748 -1.52316 D77 0.98936 0.00005 0.00000 0.03117 0.03136 1.02073 D78 -3.04887 -0.00001 0.00000 0.02425 0.02444 -3.02443 D79 -1.12253 0.00004 0.00000 0.03247 0.03255 -1.08998 D80 1.12242 -0.00001 0.00000 0.02555 0.02563 1.14805 D81 3.04453 0.00005 0.00000 0.03336 0.03338 3.07791 D82 -0.99371 0.00000 0.00000 0.02644 0.02646 -0.96725 D83 2.25711 0.00008 0.00000 0.00803 0.00810 2.26521 D84 -1.78112 0.00003 0.00000 0.00111 0.00117 -1.77995 D85 -0.28382 -0.00004 0.00000 -0.02492 -0.02499 -0.30881 D86 0.56757 0.00003 0.00000 0.03822 0.03842 0.60599 D87 -2.38024 -0.00004 0.00000 -0.01592 -0.01603 -2.39627 D88 -1.52885 0.00003 0.00000 0.04721 0.04737 -1.48148 D89 1.57915 -0.00010 0.00000 -0.05510 -0.05573 1.52342 D90 0.97301 -0.00007 0.00000 -0.03795 -0.03756 0.93544 D91 -0.61733 -0.00010 0.00000 -0.05674 -0.05687 -0.67420 D92 -1.22348 -0.00007 0.00000 -0.03959 -0.03871 -1.26218 D93 -2.64611 -0.00010 0.00000 -0.05397 -0.05425 -2.70035 D94 3.03093 -0.00007 0.00000 -0.03682 -0.03608 2.99485 D95 -0.33300 0.00004 0.00000 0.04011 0.04059 -0.29242 D96 -0.74251 0.00006 0.00000 0.04622 0.04660 -0.69591 D97 0.70990 0.00011 0.00000 0.07476 0.07512 0.78501 D98 0.39733 0.00007 0.00000 0.03361 0.03344 0.43077 D99 0.86495 0.00008 0.00000 0.03612 0.03598 0.90093 D100 -0.09141 0.00007 0.00000 0.07193 0.07163 -0.01979 D101 2.26838 0.00010 0.00000 0.06809 0.06833 2.33671 D102 -0.44706 0.00010 0.00000 0.05423 0.05409 -0.39297 D103 0.02582 -0.00002 0.00000 -0.01180 -0.01177 0.01405 D104 2.99035 -0.00001 0.00000 -0.00716 -0.00722 2.98313 D105 -2.94957 -0.00002 0.00000 -0.01200 -0.01191 -2.96148 D106 0.01496 -0.00001 0.00000 -0.00736 -0.00736 0.00760 D107 -2.79845 -0.00004 0.00000 0.01610 0.01602 -2.78243 D108 0.09886 -0.00004 0.00000 -0.03663 -0.03669 0.06217 D109 -1.73077 0.00005 0.00000 -0.01885 -0.01891 -1.74967 D110 1.88931 0.00005 0.00000 -0.00511 -0.00533 1.88398 D111 1.87796 -0.00008 0.00000 -0.03653 -0.03654 1.84142 D112 0.04832 0.00001 0.00000 -0.01875 -0.01875 0.02957 D113 -2.61478 0.00001 0.00000 -0.00501 -0.00518 -2.61996 D114 -1.76281 -0.00012 0.00000 -0.04348 -0.04328 -1.80609 D115 2.69074 -0.00003 0.00000 -0.02570 -0.02550 2.66524 D116 0.02764 -0.00003 0.00000 -0.01196 -0.01192 0.01571 D117 -0.50165 0.00006 0.00000 0.02447 0.02448 -0.47717 D118 2.65331 0.00001 0.00000 0.01147 0.01164 2.66495 D119 3.10611 0.00009 0.00000 0.03042 0.03019 3.13630 D120 -0.02212 0.00004 0.00000 0.01742 0.01736 -0.00476 D121 -1.44264 -0.00007 0.00000 -0.05250 -0.05236 -1.49500 D122 -2.31392 -0.00004 0.00000 -0.01973 -0.01962 -2.33354 D123 3.13025 -0.00006 0.00000 -0.00845 -0.00832 3.12193 D124 -0.02457 0.00001 0.00000 0.00277 0.00277 -0.02180 D125 2.14633 -0.00007 0.00000 -0.03995 -0.03988 2.10644 D126 1.27505 -0.00004 0.00000 -0.00718 -0.00715 1.26790 D127 0.43604 -0.00006 0.00000 0.00410 0.00415 0.44019 D128 -2.71878 0.00001 0.00000 0.01532 0.01524 -2.70354 D129 -1.52932 -0.00006 0.00000 -0.03593 -0.03565 -1.56497 D130 -0.60421 -0.00005 0.00000 -0.03029 -0.03047 -0.63468 D131 1.59821 0.00000 0.00000 -0.02224 -0.02214 1.57606 D132 2.52332 0.00001 0.00000 -0.01660 -0.01697 2.50635 D133 0.25924 -0.00005 0.00000 -0.04184 -0.04209 0.21715 D134 -0.91864 0.00000 0.00000 -0.00962 -0.00946 -0.92810 D135 1.18459 -0.00008 0.00000 -0.04792 -0.04826 1.13633 D136 0.00671 -0.00003 0.00000 -0.01570 -0.01563 -0.00892 D137 -1.94644 -0.00012 0.00000 -0.05822 -0.05840 -2.00484 D138 -3.12432 -0.00007 0.00000 -0.02600 -0.02577 3.13309 D139 0.97377 -0.00002 0.00000 -0.00962 -0.00973 0.96404 D140 1.24628 -0.00003 0.00000 -0.02581 -0.02623 1.22005 D141 0.01056 0.00001 0.00000 0.00821 0.00818 0.01874 D142 -3.14151 0.00007 0.00000 0.01712 0.01697 -3.12455 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.141106 0.001800 NO RMS Displacement 0.025028 0.001200 NO Predicted change in Energy=-3.943949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.040429 -0.270131 -0.327195 2 6 0 -1.623082 -0.623841 -0.616950 3 6 0 -2.119691 2.037305 -0.750230 4 6 0 -3.308869 1.227743 -0.361844 5 1 0 -3.676845 -0.776922 -1.106170 6 1 0 -3.353014 -0.698281 0.663837 7 1 0 -4.121133 1.441130 -1.111854 8 1 0 -3.703456 1.568146 0.634507 9 6 0 -0.904008 0.132214 -1.541698 10 1 0 -0.048871 -0.300589 -2.080328 11 6 0 -1.166503 1.502375 -1.616278 12 1 0 -0.524396 2.159613 -2.220212 13 1 0 -2.227815 3.129062 -0.641500 14 1 0 -1.328806 -1.661853 -0.391819 15 6 0 -0.654993 0.316225 1.086864 16 1 0 0.262774 -0.220239 0.834687 17 6 0 -0.857634 1.707384 0.980923 18 1 0 -0.133574 2.435405 0.607902 19 6 0 -1.530620 -0.165650 2.189956 20 6 0 -1.839999 2.087485 2.031247 21 8 0 -1.756179 -1.252123 2.698458 22 8 0 -2.349452 3.135999 2.393188 23 8 0 -2.235202 0.929450 2.730792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489275 0.000000 3 C 2.520115 2.710366 0.000000 4 C 1.522133 2.517007 1.490094 0.000000 5 H 1.126351 2.116770 3.235939 2.169818 0.000000 6 H 1.123906 2.153746 3.317244 2.182554 1.801104 7 H 2.170721 3.278612 2.119426 1.125976 2.262118 8 H 2.178012 3.270919 2.155439 1.124406 2.920618 9 C 2.490219 1.394218 2.394510 2.894062 2.950396 10 H 3.467538 2.173501 3.394584 3.989558 3.786565 11 C 2.883593 2.393306 1.394545 2.497751 3.428880 12 H 3.977133 3.394875 2.172734 3.474939 4.449973 13 H 3.509080 3.801393 1.102473 2.204972 4.191935 14 H 2.206970 1.102158 3.799702 3.503044 2.608963 15 C 2.834375 2.173454 2.912451 3.157955 3.890496 16 H 3.501943 2.413835 3.644806 4.035465 4.426898 17 C 3.222783 2.928091 2.167609 2.835778 4.298335 18 H 4.079722 3.616336 2.438784 3.532896 5.080537 19 C 2.937088 2.845560 3.720848 3.408137 3.980500 20 C 3.544239 3.796221 2.795954 2.936600 4.628414 21 O 3.430478 3.377038 4.779742 4.233915 4.288353 22 O 4.413575 4.870825 3.337812 3.485989 5.414649 23 O 3.382110 3.740960 3.654887 3.287269 4.439855 6 7 8 9 10 6 H 0.000000 7 H 2.884470 0.000000 8 H 2.293548 1.800101 0.000000 9 C 3.398784 3.499703 3.825529 0.000000 10 H 4.313463 4.533745 4.921228 1.099409 0.000000 11 C 3.850018 2.998005 3.392121 1.397071 2.171433 12 H 4.948371 3.831604 4.313430 2.171367 2.509638 13 H 4.197444 2.579729 2.498434 3.397634 4.310513 14 H 2.477962 4.236042 4.138260 2.172867 2.518400 15 C 2.913330 4.256043 3.326418 2.646735 3.283131 16 H 3.651251 5.076201 4.355384 2.670732 2.932728 17 C 3.480616 3.886005 2.870208 2.974378 3.749308 18 H 4.493096 4.454972 3.673813 3.243307 3.836589 19 C 2.435951 4.493824 3.185386 3.795603 4.522069 20 C 3.452466 3.937059 2.386015 4.179126 5.080953 21 O 2.645053 5.231166 4.000712 4.541091 5.163053 22 O 4.324291 4.277470 2.717434 5.157068 6.092220 23 O 2.858551 4.310972 2.637823 4.545529 5.425856 11 12 13 14 15 11 C 0.000000 12 H 1.099545 0.000000 13 H 2.173174 2.516704 0.000000 14 H 3.396761 4.312042 4.880925 0.000000 15 C 2.995925 3.788389 3.656920 2.559946 0.000000 16 H 3.319256 3.951676 4.427187 2.472993 1.092558 17 C 2.623525 3.250050 2.555548 3.668540 1.409826 18 H 2.623827 2.868281 2.535352 4.383555 2.234324 19 C 4.171607 5.086149 4.399813 2.990805 1.488535 20 C 3.755048 4.450946 2.894626 4.493340 2.330979 21 O 5.152856 6.111510 5.529245 3.146481 2.503909 22 O 4.488197 5.056443 3.037133 5.640688 3.539604 23 O 4.513023 5.380762 4.026252 4.157776 2.361272 16 17 18 19 20 16 H 0.000000 17 C 2.234375 0.000000 18 H 2.694619 1.092439 0.000000 19 C 2.248554 2.328717 3.349644 0.000000 20 C 3.343502 1.487514 2.249187 2.279808 0.000000 21 O 2.935064 3.537794 4.538847 1.220604 3.406637 22 O 4.529567 2.502189 2.930561 3.407737 1.220624 23 O 3.340192 2.359008 3.345355 1.410030 1.409466 21 22 23 21 O 0.000000 22 O 4.438555 0.000000 23 O 2.233779 2.235148 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019871 0.826767 -1.399899 2 6 0 -1.438897 1.322691 -0.059594 3 6 0 -1.291608 -1.379353 -0.212393 4 6 0 -0.897639 -0.688706 -1.472620 5 1 0 -1.796034 1.170065 -2.140429 6 1 0 -0.053151 1.310005 -1.708281 7 1 0 -1.566457 -1.075277 -2.291807 8 1 0 0.150864 -0.973824 -1.761825 9 6 0 -2.337858 0.572803 0.697624 10 1 0 -2.972258 1.052135 1.456885 11 6 0 -2.267467 -0.819856 0.611877 12 1 0 -2.851507 -1.449583 1.298421 13 1 0 -1.075519 -2.459651 -0.171078 14 1 0 -1.331360 2.406484 0.109468 15 6 0 0.272752 0.685497 1.118602 16 1 0 -0.091017 1.303644 1.942768 17 6 0 0.309761 -0.723611 1.093038 18 1 0 -0.044092 -1.389906 1.883140 19 6 0 1.385014 1.163174 0.252326 20 6 0 1.456432 -1.115408 0.230288 21 8 0 1.805736 2.258738 -0.083243 22 8 0 1.947983 -2.177410 -0.116776 23 8 0 2.072133 0.048912 -0.271575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198787 0.8845275 0.6776724 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 470.8366642424 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) = -0.502815462009E-01 A.U. after 15 cycles Convg = 0.6743D-08 -V/T = 0.9989 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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.48D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.60D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.43D-05 Max=1.24D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.63D-06 Max=3.51D-05 LinEq1: Iter= 8 NonCon= 56 RMS=5.78D-07 Max=1.01D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-07 Max=2.35D-06 LinEq1: Iter= 10 NonCon= 2 RMS=2.77D-08 Max=3.21D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.62D-09 Max=4.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000064766 -0.000016193 -0.000020308 2 6 0.000098782 -0.000116506 -0.000199983 3 6 0.000145640 0.000157154 -0.000329219 4 6 -0.000121982 -0.000163627 0.000034839 5 1 -0.000044311 -0.000091147 0.000108653 6 1 -0.000034589 0.000370137 0.000079946 7 1 0.000076125 -0.000077158 -0.000089435 8 1 -0.000265712 0.000182335 -0.000352862 9 6 0.000024208 0.000108978 0.000086131 10 1 0.000001048 0.000018373 0.000022342 11 6 -0.000090349 -0.000068449 0.000078247 12 1 -0.000025777 -0.000005749 -0.000007749 13 1 0.000037829 0.000010259 -0.000205385 14 1 -0.000071333 0.000025519 -0.000133602 15 6 0.000121821 -0.000080343 0.000053165 16 1 -0.000010537 0.000003273 -0.000060758 17 6 -0.000073927 -0.000184214 0.000182511 18 1 -0.000037202 0.000032238 0.000028311 19 6 0.000095483 -0.000119596 -0.000031167 20 6 -0.000064691 0.000128793 0.000300224 21 8 0.000179675 0.000142591 0.000113833 22 8 0.000064574 -0.000198313 0.000176295 23 8 0.000059991 -0.000058354 0.000165971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370137 RMS 0.000131972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198339 RMS 0.000042012 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05142 0.00062 0.00161 0.00276 0.00332 Eigenvalues --- 0.00459 0.00578 0.00669 0.00865 0.00978 Eigenvalues --- 0.01134 0.01261 0.01438 0.01504 0.01719 Eigenvalues --- 0.01841 0.01921 0.02218 0.02241 0.02433 Eigenvalues --- 0.02531 0.02805 0.02994 0.03036 0.03327 Eigenvalues --- 0.03541 0.03786 0.04125 0.04186 0.04548 Eigenvalues --- 0.05169 0.05498 0.06199 0.07083 0.08739 Eigenvalues --- 0.10088 0.10792 0.10907 0.11857 0.15832 Eigenvalues --- 0.18920 0.22816 0.24142 0.25690 0.27243 Eigenvalues --- 0.27302 0.29324 0.31497 0.32821 0.33381 Eigenvalues --- 0.33957 0.34582 0.36128 0.36181 0.36368 Eigenvalues --- 0.37098 0.37780 0.46697 0.50389 0.55390 Eigenvalues --- 0.65292 0.88243 0.90808 Eigenvectors required to have negative eigenvalues: R7 R13 R8 D113 R14 1 -0.48482 -0.46552 -0.19176 0.17369 -0.16567 D117 D115 R28 D127 D118 1 -0.14443 -0.14322 0.13739 0.12738 -0.11703 RFO step: Lambda0=1.885208953D-07 Lambda=-2.04398276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406354 RMS(Int)= 0.00068361 Iteration 2 RMS(Cart)= 0.00052201 RMS(Int)= 0.00026190 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81432 0.00010 0.00000 0.00066 0.00055 2.81488 R2 2.87641 -0.00011 0.00000 -0.00008 -0.00014 2.87627 R3 2.12849 -0.00001 0.00000 -0.00023 -0.00023 2.12826 R4 2.12388 -0.00001 0.00000 0.00015 0.00034 2.12421 R5 2.63469 -0.00002 0.00000 0.00014 0.00020 2.63489 R6 2.08278 -0.00006 0.00000 0.00008 0.00022 2.08299 R7 4.10723 0.00001 0.00000 -0.00366 -0.00379 4.10344 R8 5.37733 0.00005 0.00000 -0.01990 -0.02021 5.35711 R9 6.38168 0.00000 0.00000 -0.00538 -0.00559 6.37609 R10 2.81587 0.00007 0.00000 -0.00044 -0.00056 2.81531 R11 2.63531 -0.00011 0.00000 -0.00032 -0.00010 2.63521 R12 2.08337 -0.00003 0.00000 -0.00033 -0.00005 2.08332 R13 4.09619 0.00008 0.00000 0.00321 0.00332 4.09950 R14 5.28359 0.00011 0.00000 0.04427 0.04400 5.32758 R15 6.30755 0.00004 0.00000 0.04306 0.04286 6.35041 R16 2.12779 -0.00001 0.00000 0.00028 0.00028 2.12807 R17 2.12482 -0.00003 0.00000 -0.00059 -0.00046 2.12436 R18 4.99843 0.00012 0.00000 0.06314 0.06355 5.06197 R19 4.50891 0.00012 0.00000 0.03951 0.03969 4.54860 R20 4.98476 0.00019 0.00000 0.16188 0.16138 5.14615 R21 2.07758 -0.00002 0.00000 0.00012 0.00012 2.07770 R22 2.64008 -0.00004 0.00000 -0.00053 -0.00023 2.63985 R23 2.07784 -0.00001 0.00000 -0.00007 -0.00007 2.07777 R24 5.47005 0.00010 0.00000 0.07867 0.07870 5.54875 R25 5.73935 0.00012 0.00000 0.09350 0.09360 5.83295 R26 5.94599 0.00006 0.00000 -0.04756 -0.04755 5.89843 R27 2.06464 0.00000 0.00000 0.00004 0.00004 2.06467 R28 2.66418 -0.00003 0.00000 0.00044 0.00025 2.66444 R29 2.81292 -0.00008 0.00000 -0.00046 -0.00017 2.81275 R30 2.06441 -0.00001 0.00000 0.00022 0.00022 2.06462 R31 2.81099 0.00002 0.00000 0.00097 0.00091 2.81191 R32 2.30661 -0.00020 0.00000 -0.00014 0.00017 2.30678 R33 2.66457 0.00005 0.00000 -0.00049 -0.00051 2.66406 R34 2.30665 -0.00017 0.00000 -0.00016 0.00015 2.30680 R35 2.66351 -0.00007 0.00000 0.00002 0.00040 2.66390 A1 1.97919 0.00000 0.00000 0.00182 0.00169 1.98088 A2 1.87163 0.00001 0.00000 0.00094 0.00097 1.87260 A3 1.92386 0.00002 0.00000 0.00032 0.00010 1.92396 A4 1.90433 0.00000 0.00000 0.00062 0.00071 1.90504 A5 1.92399 -0.00002 0.00000 -0.00288 -0.00288 1.92111 A6 1.85592 0.00001 0.00000 -0.00087 -0.00061 1.85531 A7 2.08415 -0.00001 0.00000 0.00386 0.00400 2.08815 A8 2.02422 0.00000 0.00000 -0.00157 -0.00149 2.02273 A9 1.74026 -0.00001 0.00000 0.00045 0.00000 1.74026 A10 1.37022 0.00001 0.00000 0.01052 0.01024 1.38046 A11 1.38540 0.00001 0.00000 0.02364 0.02340 1.40881 A12 2.10423 0.00001 0.00000 -0.00133 -0.00149 2.10274 A13 1.62651 0.00000 0.00000 -0.00553 -0.00520 1.62131 A14 2.15338 -0.00003 0.00000 0.00186 0.00196 2.15535 A15 2.45338 -0.00006 0.00000 -0.00966 -0.01002 2.44336 A16 1.69945 -0.00001 0.00000 0.00283 0.00277 1.70221 A17 1.51225 0.00000 0.00000 -0.01429 -0.01437 1.49788 A18 0.83444 -0.00006 0.00000 0.00080 0.00092 0.83536 A19 2.09318 0.00001 0.00000 -0.00289 -0.00269 2.09049 A20 2.01977 0.00000 0.00000 0.00158 0.00148 2.02125 A21 1.74548 -0.00002 0.00000 -0.00231 -0.00276 1.74272 A22 1.40026 -0.00001 0.00000 -0.00990 -0.01019 1.39007 A23 1.44893 -0.00002 0.00000 -0.02071 -0.02093 1.42799 A24 2.10382 0.00000 0.00000 -0.00084 -0.00089 2.10293 A25 1.61044 0.00001 0.00000 0.00571 0.00587 1.61631 A26 2.16075 0.00000 0.00000 -0.00317 -0.00330 2.15744 A27 2.43130 -0.00002 0.00000 0.00633 0.00586 2.43716 A28 1.70022 0.00001 0.00000 0.00193 0.00206 1.70228 A29 0.84737 -0.00003 0.00000 -0.00761 -0.00760 0.83977 A30 1.98212 0.00000 0.00000 -0.00022 -0.00065 1.98147 A31 1.90591 -0.00001 0.00000 -0.00063 -0.00055 1.90536 A32 1.91732 0.00000 0.00000 0.00201 0.00256 1.91989 A33 1.87458 0.00000 0.00000 -0.00140 -0.00107 1.87350 A34 1.92468 -0.00001 0.00000 -0.00037 -0.00077 1.92391 A35 1.85429 0.00001 0.00000 0.00058 0.00047 1.85475 A36 2.20202 -0.00004 0.00000 -0.00102 -0.00220 2.19982 A37 1.88656 0.00001 0.00000 -0.01486 -0.01557 1.87099 A38 2.02146 -0.00002 0.00000 -0.04811 -0.04771 1.97375 A39 2.10905 0.00000 0.00000 -0.00104 -0.00089 2.10816 A40 2.06047 0.00000 0.00000 0.00101 0.00071 2.06118 A41 2.10142 -0.00001 0.00000 -0.00019 -0.00006 2.10137 A42 2.06176 0.00002 0.00000 -0.00012 -0.00027 2.06149 A43 2.10711 -0.00001 0.00000 0.00047 0.00055 2.10766 A44 2.10113 -0.00001 0.00000 0.00011 0.00014 2.10127 A45 1.55164 0.00001 0.00000 0.00821 0.00853 1.56017 A46 1.87954 -0.00002 0.00000 -0.00280 -0.00330 1.87624 A47 2.19927 0.00002 0.00000 -0.00037 -0.00040 2.19887 A48 2.10160 0.00002 0.00000 -0.00015 -0.00018 2.10142 A49 1.86562 -0.00004 0.00000 0.00104 0.00125 1.86687 A50 1.86909 0.00001 0.00000 0.00514 0.00482 1.87391 A51 1.58256 -0.00003 0.00000 -0.01348 -0.01328 1.56928 A52 2.19936 -0.00001 0.00000 -0.00057 -0.00058 2.19879 A53 1.86921 0.00005 0.00000 -0.00127 -0.00146 1.86776 A54 2.10427 -0.00004 0.00000 -0.00209 -0.00186 2.10240 A55 2.07965 -0.00001 0.00000 -0.01331 -0.01376 2.06588 A56 2.35404 0.00000 0.00000 -0.00014 -0.00038 2.35366 A57 1.90368 0.00004 0.00000 -0.00018 -0.00029 1.90338 A58 2.02547 -0.00003 0.00000 0.00032 0.00067 2.02614 A59 0.84412 -0.00001 0.00000 -0.00821 -0.00824 0.83589 A60 2.03863 0.00002 0.00000 0.01644 0.01611 2.05474 A61 0.96814 -0.00002 0.00000 -0.01710 -0.01710 0.95104 A62 1.61763 -0.00002 0.00000 -0.00330 -0.00398 1.61365 A63 1.60539 0.00000 0.00000 -0.03393 -0.03350 1.57189 A64 1.07976 0.00000 0.00000 -0.02189 -0.02176 1.05799 A65 2.36935 0.00002 0.00000 0.02152 0.02081 2.39016 A66 2.35252 0.00005 0.00000 0.00078 0.00047 2.35299 A67 1.90252 -0.00004 0.00000 0.00051 0.00070 1.90323 A68 2.02814 -0.00001 0.00000 -0.00128 -0.00118 2.02697 A69 0.69142 0.00002 0.00000 0.00064 0.00049 0.69191 A70 0.86819 0.00001 0.00000 0.00569 0.00544 0.87362 A71 1.16443 -0.00001 0.00000 -0.03798 -0.03839 1.12604 A72 1.24681 -0.00001 0.00000 -0.00125 -0.00147 1.24534 A73 1.73287 -0.00001 0.00000 0.02240 0.02137 1.75425 A74 1.88349 -0.00001 0.00000 0.00004 -0.00013 1.88337 D1 -0.61538 0.00006 0.00000 0.03105 0.03109 -0.58429 D2 2.91843 0.00004 0.00000 0.02887 0.02876 2.94720 D3 1.11744 0.00006 0.00000 0.02583 0.02602 1.14345 D4 1.51390 0.00004 0.00000 0.03928 0.03943 1.55333 D5 1.87673 0.00000 0.00000 0.03706 0.03709 1.91382 D6 1.48797 0.00006 0.00000 0.03360 0.03369 1.52167 D7 -1.26140 0.00004 0.00000 0.03142 0.03137 -1.23003 D8 -3.06239 0.00006 0.00000 0.02838 0.02862 -3.03377 D9 -2.66593 0.00004 0.00000 0.04183 0.04203 -2.62390 D10 -2.30310 0.00000 0.00000 0.03961 0.03969 -2.26340 D11 -2.78192 0.00008 0.00000 0.03325 0.03356 -2.74837 D12 0.75189 0.00006 0.00000 0.03108 0.03123 0.78312 D13 -1.04911 0.00008 0.00000 0.02803 0.02849 -1.02062 D14 -0.65265 0.00006 0.00000 0.04149 0.04190 -0.61075 D15 -0.28981 0.00002 0.00000 0.03926 0.03956 -0.25025 D16 0.05431 -0.00005 0.00000 -0.04011 -0.04018 0.01413 D17 2.14580 -0.00005 0.00000 -0.04248 -0.04236 2.10345 D18 -2.11026 -0.00004 0.00000 -0.04101 -0.04066 -2.15092 D19 -2.03044 -0.00005 0.00000 -0.04291 -0.04299 -2.07343 D20 0.06105 -0.00005 0.00000 -0.04527 -0.04517 0.01589 D21 2.08818 -0.00005 0.00000 -0.04381 -0.04347 2.04471 D22 2.22078 -0.00005 0.00000 -0.04058 -0.04103 2.17975 D23 -1.97091 -0.00004 0.00000 -0.04294 -0.04321 -2.01412 D24 0.05622 -0.00004 0.00000 -0.04148 -0.04151 0.01470 D25 0.46028 -0.00006 0.00000 -0.07013 -0.06970 0.39058 D26 -1.73778 -0.00005 0.00000 -0.07063 -0.06987 -1.80765 D27 2.48344 -0.00004 0.00000 -0.06934 -0.06884 2.41459 D28 -2.70353 -0.00003 0.00000 -0.00572 -0.00597 -2.70950 D29 0.60488 -0.00002 0.00000 -0.00426 -0.00435 0.60053 D30 0.02757 -0.00001 0.00000 -0.00342 -0.00345 0.02411 D31 -2.94720 0.00000 0.00000 -0.00196 -0.00184 -2.94904 D32 1.78155 -0.00002 0.00000 -0.00369 -0.00362 1.77793 D33 -1.19322 -0.00001 0.00000 -0.00223 -0.00201 -1.19523 D34 1.91115 -0.00002 0.00000 -0.02390 -0.02404 1.88711 D35 -1.06362 -0.00001 0.00000 -0.02244 -0.02242 -1.08604 D36 1.64871 0.00002 0.00000 -0.04617 -0.04578 1.60294 D37 -1.32606 0.00002 0.00000 -0.04471 -0.04416 -1.37022 D38 2.93335 0.00001 0.00000 0.03263 0.03255 2.96590 D39 -1.12160 0.00003 0.00000 0.03480 0.03470 -1.08690 D40 -1.24554 0.00000 0.00000 0.03539 0.03547 -1.21007 D41 0.98270 0.00002 0.00000 0.03756 0.03761 1.02031 D42 0.87298 0.00001 0.00000 0.03342 0.03338 0.90636 D43 3.10122 0.00003 0.00000 0.03558 0.03552 3.13674 D44 1.78227 0.00002 0.00000 -0.00219 -0.00226 1.78001 D45 -2.27268 0.00004 0.00000 -0.00003 -0.00011 -2.27279 D46 -0.73024 0.00004 0.00000 0.04380 0.04391 -0.68633 D47 1.32553 0.00004 0.00000 0.05537 0.05556 1.38109 D48 -2.77868 0.00004 0.00000 0.04352 0.04356 -2.73512 D49 0.17965 -0.00002 0.00000 -0.02635 -0.02622 0.15344 D50 2.34315 -0.00005 0.00000 0.00607 0.00574 2.34890 D51 2.16371 -0.00001 0.00000 -0.05151 -0.05150 2.11221 D52 0.53495 0.00002 0.00000 0.02847 0.02847 0.56342 D53 -1.57425 0.00003 0.00000 0.03037 0.03032 -1.54393 D54 2.69552 0.00002 0.00000 0.03066 0.03077 2.72628 D55 -2.98783 0.00003 0.00000 0.02244 0.02259 -2.96524 D56 1.18615 0.00003 0.00000 0.02434 0.02444 1.21060 D57 -0.82726 0.00002 0.00000 0.02463 0.02489 -0.80237 D58 -1.18444 0.00003 0.00000 0.02388 0.02391 -1.16053 D59 2.98955 0.00003 0.00000 0.02578 0.02576 3.01530 D60 0.97613 0.00002 0.00000 0.02607 0.02620 1.00233 D61 -1.62089 0.00003 0.00000 0.03838 0.03856 -1.58233 D62 2.55309 0.00003 0.00000 0.04028 0.04041 2.59351 D63 0.53968 0.00002 0.00000 0.04057 0.04086 0.58054 D64 -1.98149 0.00006 0.00000 0.03883 0.03903 -1.94246 D65 2.19250 0.00006 0.00000 0.04074 0.04088 2.23337 D66 0.17908 0.00005 0.00000 0.04102 0.04132 0.22040 D67 -0.59707 0.00001 0.00000 -0.00174 -0.00166 -0.59874 D68 2.71765 0.00000 0.00000 -0.00471 -0.00450 2.71315 D69 2.94421 0.00001 0.00000 0.00409 0.00400 2.94821 D70 -0.02425 0.00000 0.00000 0.00111 0.00116 -0.02309 D71 1.19917 -0.00001 0.00000 -0.00151 -0.00184 1.19733 D72 -1.76930 -0.00002 0.00000 -0.00449 -0.00467 -1.77397 D73 1.12407 0.00000 0.00000 -0.01981 -0.01996 1.10411 D74 -1.84440 0.00000 0.00000 -0.02279 -0.02280 -1.86720 D75 1.44531 -0.00004 0.00000 -0.03935 -0.03978 1.40553 D76 -1.52316 -0.00005 0.00000 -0.04232 -0.04261 -1.56577 D77 1.02073 0.00005 0.00000 0.03579 0.03601 1.05673 D78 -3.02443 0.00002 0.00000 0.03109 0.03131 -2.99313 D79 -1.08998 0.00004 0.00000 0.03779 0.03785 -1.05213 D80 1.14805 0.00002 0.00000 0.03309 0.03314 1.18119 D81 3.07791 0.00004 0.00000 0.03739 0.03744 3.11535 D82 -0.96725 0.00002 0.00000 0.03270 0.03273 -0.93451 D83 2.26521 0.00003 0.00000 0.00499 0.00503 2.27024 D84 -1.77995 0.00000 0.00000 0.00029 0.00033 -1.77962 D85 -0.30881 0.00000 0.00000 -0.02110 -0.02111 -0.32992 D86 0.60599 0.00004 0.00000 0.04402 0.04415 0.65014 D87 -2.39627 -0.00001 0.00000 -0.01035 -0.01051 -2.40678 D88 -1.48148 0.00004 0.00000 0.05477 0.05476 -1.42672 D89 1.52342 -0.00003 0.00000 -0.04769 -0.04819 1.47523 D90 0.93544 0.00001 0.00000 -0.02986 -0.02968 0.90576 D91 -0.67420 -0.00003 0.00000 -0.04858 -0.04864 -0.72285 D92 -1.26218 0.00001 0.00000 -0.03076 -0.03013 -1.29231 D93 -2.70035 -0.00003 0.00000 -0.04706 -0.04724 -2.74760 D94 2.99485 0.00000 0.00000 -0.02924 -0.02873 2.96612 D95 -0.29242 0.00003 0.00000 0.04253 0.04264 -0.24978 D96 -0.69591 0.00005 0.00000 0.04830 0.04837 -0.64753 D97 0.78501 0.00005 0.00000 0.07539 0.07534 0.86035 D98 0.43077 0.00002 0.00000 0.02743 0.02719 0.45796 D99 0.90093 0.00002 0.00000 0.02898 0.02877 0.92970 D100 -0.01979 0.00001 0.00000 0.06542 0.06523 0.04545 D101 2.33671 0.00006 0.00000 0.06247 0.06271 2.39942 D102 -0.39297 0.00004 0.00000 0.05048 0.05039 -0.34258 D103 0.01405 -0.00001 0.00000 -0.01020 -0.01026 0.00379 D104 2.98313 -0.00001 0.00000 -0.00720 -0.00739 2.97574 D105 -2.96148 -0.00001 0.00000 -0.00866 -0.00856 -2.97004 D106 0.00760 -0.00001 0.00000 -0.00566 -0.00570 0.00191 D107 -2.78243 0.00002 0.00000 0.02911 0.02896 -2.75347 D108 0.06217 -0.00005 0.00000 -0.04373 -0.04375 0.01842 D109 -1.74967 -0.00001 0.00000 -0.02974 -0.02976 -1.77944 D110 1.88398 -0.00001 0.00000 -0.02098 -0.02122 1.86276 D111 1.84142 -0.00005 0.00000 -0.03529 -0.03531 1.80611 D112 0.02957 -0.00001 0.00000 -0.02130 -0.02132 0.00825 D113 -2.61996 -0.00001 0.00000 -0.01254 -0.01277 -2.63273 D114 -1.80609 -0.00007 0.00000 -0.03422 -0.03394 -1.84004 D115 2.66524 -0.00003 0.00000 -0.02023 -0.01995 2.64529 D116 0.01571 -0.00003 0.00000 -0.01147 -0.01140 0.00431 D117 -0.47717 0.00002 0.00000 0.01614 0.01600 -0.46117 D118 2.66495 0.00001 0.00000 0.01254 0.01271 2.67766 D119 3.13630 0.00004 0.00000 0.01524 0.01484 -3.13204 D120 -0.00476 0.00003 0.00000 0.01165 0.01155 0.00679 D121 -1.49500 -0.00002 0.00000 -0.04784 -0.04771 -1.54271 D122 -2.33354 -0.00001 0.00000 -0.01695 -0.01663 -2.35018 D123 3.12193 -0.00001 0.00000 0.00340 0.00358 3.12552 D124 -0.02180 0.00002 0.00000 0.00773 0.00773 -0.01407 D125 2.10644 -0.00003 0.00000 -0.04016 -0.04016 2.06628 D126 1.26790 -0.00002 0.00000 -0.00927 -0.00908 1.25882 D127 0.44019 -0.00001 0.00000 0.01109 0.01114 0.45133 D128 -2.70354 0.00002 0.00000 0.01542 0.01528 -2.68826 D129 -1.56497 -0.00005 0.00000 -0.03761 -0.03729 -1.60226 D130 -0.63468 -0.00004 0.00000 -0.02730 -0.02762 -0.66230 D131 1.57606 -0.00004 0.00000 -0.03383 -0.03383 1.54224 D132 2.50635 -0.00002 0.00000 -0.02352 -0.02415 2.48220 D133 0.21715 -0.00003 0.00000 -0.04458 -0.04474 0.17240 D134 -0.92810 -0.00001 0.00000 -0.01211 -0.01188 -0.93998 D135 1.13633 -0.00003 0.00000 -0.03927 -0.03955 1.09678 D136 -0.00892 -0.00001 0.00000 -0.00680 -0.00668 -0.01560 D137 -2.00484 -0.00004 0.00000 -0.04211 -0.04215 -2.04699 D138 3.13309 -0.00002 0.00000 -0.00963 -0.00928 3.12381 D139 0.96404 -0.00002 0.00000 -0.01302 -0.01315 0.95089 D140 1.22005 -0.00005 0.00000 -0.03186 -0.03241 1.18764 D141 0.01874 -0.00001 0.00000 -0.00037 -0.00044 0.01830 D142 -3.12455 0.00002 0.00000 0.00305 0.00283 -3.12171 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.136255 0.001800 NO RMS Displacement 0.024107 0.001200 NO Predicted change in Energy=-1.248643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047191 -0.248719 -0.309588 2 6 0 -1.635715 -0.619508 -0.608028 3 6 0 -2.109709 2.044887 -0.764795 4 6 0 -3.310711 1.248345 -0.387146 5 1 0 -3.698326 -0.777887 -1.060847 6 1 0 -3.347173 -0.641440 0.700040 7 1 0 -4.101763 1.444786 -1.164195 8 1 0 -3.729893 1.616057 0.588975 9 6 0 -0.909588 0.123068 -1.538330 10 1 0 -0.059706 -0.323032 -2.074555 11 6 0 -1.155576 1.495716 -1.620743 12 1 0 -0.502613 2.142646 -2.224097 13 1 0 -2.208091 3.138369 -0.664751 14 1 0 -1.352882 -1.660188 -0.380002 15 6 0 -0.645239 0.320951 1.080071 16 1 0 0.278946 -0.195870 0.810808 17 6 0 -0.875522 1.708885 0.987353 18 1 0 -0.163495 2.455026 0.626850 19 6 0 -1.496526 -0.187298 2.190233 20 6 0 -1.863754 2.057805 2.043662 21 8 0 -1.684076 -1.280316 2.700359 22 8 0 -2.396702 3.091059 2.415783 23 8 0 -2.226493 0.886567 2.739225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489569 0.000000 3 C 2.519269 2.710765 0.000000 4 C 1.522057 2.518585 1.489800 0.000000 5 H 1.126226 2.117663 3.252599 2.170192 0.000000 6 H 1.124085 2.154208 3.300517 2.180502 1.800735 7 H 2.170354 3.263744 2.118471 1.126125 2.261353 8 H 2.179653 3.288791 2.154434 1.124161 2.907555 9 C 2.493468 1.394324 2.394167 2.890824 2.969305 10 H 3.470691 2.173109 3.394853 3.985675 3.804478 11 C 2.887973 2.393803 1.394491 2.495508 3.456636 12 H 3.982316 3.394862 2.172987 3.472690 4.482772 13 H 3.507506 3.801640 1.102447 2.205681 4.208890 14 H 2.206328 1.102273 3.801109 3.506095 2.596751 15 C 2.832852 2.171447 2.918931 3.180806 3.887456 16 H 3.510166 2.420432 3.634445 4.050492 4.434020 17 C 3.198502 2.923106 2.169364 2.833988 4.283384 18 H 4.062371 3.625619 2.427476 3.519834 5.078885 19 C 2.942353 2.834863 3.753777 3.463411 3.970672 20 C 3.501194 3.775112 2.819236 2.942403 4.587459 21 O 3.461510 3.374082 4.821352 4.309611 4.296080 22 O 4.359461 4.846734 3.360494 3.476696 5.361895 23 O 3.355246 3.717712 3.692357 3.328754 4.401959 6 7 8 9 10 6 H 0.000000 7 H 2.897777 0.000000 8 H 2.292401 1.800340 0.000000 9 C 3.396556 3.475184 3.835175 0.000000 10 H 4.313605 4.504682 4.932011 1.099473 0.000000 11 C 3.841427 2.981786 3.394767 1.396949 2.171341 12 H 4.938950 3.816318 4.313467 2.171313 2.509601 13 H 4.176975 2.589143 2.491013 3.397248 4.310963 14 H 2.486269 4.220446 4.162076 2.172149 2.516306 15 C 2.893280 4.271685 3.381356 2.639140 3.272495 16 H 3.655070 5.077696 4.404893 2.651939 2.907950 17 C 3.422811 3.886841 2.883531 2.982458 3.764243 18 H 4.441763 4.442790 3.663945 3.268438 3.876335 19 C 2.419052 4.550071 3.286951 3.787217 4.502365 20 C 3.360324 3.959144 2.407017 4.181425 5.087503 21 O 2.678681 5.310948 4.127019 4.531644 5.133689 22 O 4.216481 4.293447 2.700047 5.162895 6.105792 23 O 2.783703 4.366341 2.723223 4.540336 5.415770 11 12 13 14 15 11 C 0.000000 12 H 1.099506 0.000000 13 H 2.172560 2.516282 0.000000 14 H 3.396777 4.311053 4.882480 0.000000 15 C 2.989132 3.775770 3.663981 2.560758 0.000000 16 H 3.291163 3.910260 4.413590 2.495019 1.092577 17 C 2.631736 3.261996 2.559025 3.667177 1.409961 18 H 2.637456 2.887989 2.513078 4.400384 2.234225 19 C 4.179991 5.089480 4.440419 2.965830 1.488445 20 C 3.774298 4.480364 2.936271 4.467506 2.330226 21 O 5.163098 6.112510 5.578829 3.121316 2.503712 22 O 4.514316 5.100543 3.086665 5.610732 3.539102 23 O 4.530700 5.402227 4.081422 4.120526 2.360737 16 17 18 19 20 16 H 0.000000 17 C 2.234292 0.000000 18 H 2.693853 1.092552 0.000000 19 C 2.248375 2.329824 3.347091 0.000000 20 C 3.345168 1.487997 2.248560 2.279656 0.000000 21 O 2.932556 3.538852 4.534797 1.220693 3.406845 22 O 4.531991 2.502959 2.931217 3.407171 1.220704 23 O 3.341809 2.360166 3.343374 1.409762 1.409676 21 22 23 21 O 0.000000 22 O 4.438213 0.000000 23 O 2.234079 2.234585 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 -0.979994 0.781033 -1.427901 2 6 0 -1.390399 1.347646 -0.112860 3 6 0 -1.349105 -1.362450 -0.156699 4 6 0 -0.946487 -0.740506 -1.449211 5 1 0 -1.719995 1.145068 -2.194884 6 1 0 0.020040 1.193253 -1.733796 7 1 0 -1.657716 -1.115017 -2.237914 8 1 0 0.075500 -1.098411 -1.751180 9 6 0 -2.316602 0.663941 0.673801 10 1 0 -2.932803 1.198834 1.410703 11 6 0 -2.296857 -0.732655 0.649360 12 1 0 -2.898766 -1.310132 1.365696 13 1 0 -1.174557 -2.447634 -0.071268 14 1 0 -1.246623 2.433649 0.009338 15 6 0 0.286897 0.699793 1.104576 16 1 0 -0.072583 1.335338 1.917337 17 6 0 0.296339 -0.710118 1.097542 18 1 0 -0.061227 -1.358441 1.900969 19 6 0 1.414920 1.145941 0.242030 20 6 0 1.433250 -1.133634 0.236030 21 8 0 1.866335 2.229529 -0.092863 22 8 0 1.902679 -2.208526 -0.102144 23 8 0 2.075606 0.012691 -0.274369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199828 0.8816408 0.6758404 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 470.6150712235 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) = -0.504089520213E-01 A.U. after 15 cycles Convg = 0.6115D-08 -V/T = 0.9989 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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.11D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 52 RMS=3.24D-07 Max=3.49D-06 LinEq1: Iter= 9 NonCon= 9 RMS=8.10D-08 Max=1.28D-06 LinEq1: Iter= 10 NonCon= 2 RMS=2.08D-08 Max=2.62D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000074167 -0.000043816 0.000044689 2 6 0.000082445 -0.000059543 -0.000056167 3 6 0.000123403 0.000136785 -0.000173112 4 6 -0.000036222 -0.000018174 -0.000009707 5 1 -0.000016864 -0.000010819 0.000037623 6 1 -0.000020284 0.000095136 -0.000044839 7 1 0.000026150 -0.000022743 -0.000022375 8 1 -0.000077510 -0.000000951 -0.000102410 9 6 -0.000047661 0.000141632 0.000064781 10 1 -0.000011339 0.000012349 0.000008380 11 6 -0.000075617 -0.000108767 0.000100757 12 1 -0.000019283 -0.000007201 0.000000517 13 1 0.000033883 -0.000078245 -0.000053901 14 1 -0.000038631 0.000035737 -0.000009783 15 6 0.000037971 -0.000132971 0.000061210 16 1 -0.000005341 -0.000004821 -0.000012536 17 6 -0.000029893 -0.000026797 0.000092548 18 1 -0.000017687 0.000019562 0.000018138 19 6 0.000040997 -0.000216793 0.000039061 20 6 -0.000175573 0.000259617 0.000207017 21 8 0.000071396 0.000334222 -0.000126463 22 8 0.000124741 -0.000358709 -0.000039756 23 8 0.000105086 0.000055309 -0.000023671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358709 RMS 0.000101219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302306 RMS 0.000036858 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05152 0.00060 0.00157 0.00269 0.00331 Eigenvalues --- 0.00459 0.00578 0.00657 0.00867 0.00987 Eigenvalues --- 0.01149 0.01260 0.01449 0.01510 0.01722 Eigenvalues --- 0.01840 0.01935 0.02210 0.02230 0.02448 Eigenvalues --- 0.02544 0.02809 0.03024 0.03034 0.03348 Eigenvalues --- 0.03559 0.03785 0.04126 0.04199 0.04541 Eigenvalues --- 0.05191 0.05510 0.06178 0.07090 0.08758 Eigenvalues --- 0.10065 0.10806 0.10911 0.11873 0.15797 Eigenvalues --- 0.18905 0.22783 0.24321 0.25781 0.27120 Eigenvalues --- 0.27390 0.29301 0.31514 0.32839 0.33389 Eigenvalues --- 0.33960 0.34578 0.36130 0.36177 0.36375 Eigenvalues --- 0.37086 0.37758 0.46711 0.50394 0.55377 Eigenvalues --- 0.65290 0.87586 0.91090 Eigenvectors required to have negative eigenvalues: R7 R13 R8 D113 R14 1 -0.48682 -0.46311 -0.19128 0.17093 -0.16828 D115 D117 R28 D127 R22 1 -0.14682 -0.14356 0.13769 0.12736 -0.11627 RFO step: Lambda0=3.206967075D-08 Lambda=-2.07267794D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00903532 RMS(Int)= 0.00009594 Iteration 2 RMS(Cart)= 0.00007115 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81488 0.00003 0.00000 0.00035 0.00034 2.81522 R2 2.87627 -0.00007 0.00000 0.00005 0.00004 2.87631 R3 2.12826 -0.00001 0.00000 -0.00011 -0.00011 2.12815 R4 2.12421 -0.00006 0.00000 -0.00013 -0.00009 2.12412 R5 2.63489 -0.00004 0.00000 0.00008 0.00009 2.63498 R6 2.08299 -0.00004 0.00000 -0.00005 -0.00004 2.08296 R7 4.10344 0.00000 0.00000 -0.00189 -0.00191 4.10153 R8 5.35711 0.00001 0.00000 -0.01113 -0.01117 5.34594 R9 6.37609 -0.00008 0.00000 -0.00880 -0.00883 6.36726 R10 2.81531 0.00002 0.00000 -0.00006 -0.00008 2.81523 R11 2.63521 -0.00012 0.00000 -0.00023 -0.00020 2.63501 R12 2.08332 -0.00007 0.00000 -0.00037 -0.00033 2.08300 R13 4.09950 0.00004 0.00000 0.00188 0.00189 4.10139 R14 5.32758 0.00006 0.00000 0.01687 0.01683 5.34441 R15 6.35041 -0.00006 0.00000 0.01564 0.01561 6.36602 R16 2.12807 -0.00001 0.00000 0.00008 0.00008 2.12814 R17 2.12436 -0.00002 0.00000 -0.00026 -0.00025 2.12411 R18 5.06197 0.00005 0.00000 0.02507 0.02513 5.08711 R19 4.54860 0.00005 0.00000 0.01621 0.01624 4.56485 R20 5.14615 0.00005 0.00000 0.06195 0.06186 5.20801 R21 2.07770 -0.00002 0.00000 0.00003 0.00003 2.07773 R22 2.63985 -0.00008 0.00000 -0.00035 -0.00031 2.63954 R23 2.07777 -0.00002 0.00000 -0.00003 -0.00003 2.07773 R24 5.54875 0.00002 0.00000 0.02964 0.02964 5.57839 R25 5.83295 0.00004 0.00000 0.03524 0.03526 5.86821 R26 5.89843 -0.00001 0.00000 -0.02679 -0.02680 5.87163 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.66444 0.00001 0.00000 0.00027 0.00024 2.66468 R29 2.81275 -0.00009 0.00000 -0.00047 -0.00042 2.81233 R30 2.06462 0.00000 0.00000 0.00005 0.00005 2.06467 R31 2.81191 0.00000 0.00000 0.00035 0.00033 2.81224 R32 2.30678 -0.00027 0.00000 -0.00030 -0.00025 2.30652 R33 2.66406 0.00000 0.00000 -0.00023 -0.00022 2.66384 R34 2.30680 -0.00030 0.00000 -0.00032 -0.00027 2.30653 R35 2.66390 -0.00010 0.00000 -0.00010 -0.00005 2.66385 A1 1.98088 -0.00002 0.00000 0.00038 0.00037 1.98125 A2 1.87260 0.00001 0.00000 0.00037 0.00036 1.87296 A3 1.92396 0.00002 0.00000 0.00020 0.00019 1.92414 A4 1.90504 0.00001 0.00000 0.00009 0.00011 1.90515 A5 1.92111 -0.00002 0.00000 -0.00076 -0.00080 1.92032 A6 1.85531 0.00000 0.00000 -0.00029 -0.00024 1.85507 A7 2.08815 0.00000 0.00000 0.00087 0.00089 2.08904 A8 2.02273 -0.00001 0.00000 -0.00062 -0.00060 2.02213 A9 1.74026 0.00001 0.00000 0.00152 0.00146 1.74172 A10 1.38046 0.00002 0.00000 0.00536 0.00532 1.38578 A11 1.40881 0.00000 0.00000 0.00984 0.00982 1.41862 A12 2.10274 0.00002 0.00000 0.00008 0.00005 2.10279 A13 1.62131 0.00001 0.00000 -0.00264 -0.00260 1.61871 A14 2.15535 -0.00002 0.00000 0.00039 0.00041 2.15575 A15 2.44336 -0.00005 0.00000 -0.00365 -0.00370 2.43966 A16 1.70221 -0.00003 0.00000 0.00039 0.00038 1.70259 A17 1.49788 -0.00001 0.00000 -0.00647 -0.00648 1.49140 A18 0.83536 -0.00006 0.00000 0.00144 0.00145 0.83682 A19 2.09049 0.00000 0.00000 -0.00134 -0.00131 2.08918 A20 2.02125 -0.00001 0.00000 0.00080 0.00078 2.02203 A21 1.74272 -0.00001 0.00000 -0.00081 -0.00087 1.74186 A22 1.39007 0.00000 0.00000 -0.00371 -0.00375 1.38633 A23 1.42799 -0.00002 0.00000 -0.00825 -0.00828 1.41972 A24 2.10293 0.00001 0.00000 -0.00011 -0.00011 2.10282 A25 1.61631 0.00001 0.00000 0.00206 0.00209 1.61840 A26 2.15744 0.00000 0.00000 -0.00161 -0.00163 2.15581 A27 2.43716 -0.00003 0.00000 0.00216 0.00208 2.43923 A28 1.70228 -0.00001 0.00000 0.00032 0.00034 1.70262 A29 0.83977 -0.00005 0.00000 -0.00276 -0.00276 0.83701 A30 1.98147 0.00001 0.00000 -0.00017 -0.00022 1.98125 A31 1.90536 0.00000 0.00000 -0.00022 -0.00020 1.90516 A32 1.91989 -0.00001 0.00000 0.00037 0.00043 1.92032 A33 1.87350 0.00001 0.00000 -0.00050 -0.00047 1.87303 A34 1.92391 0.00000 0.00000 0.00025 0.00021 1.92412 A35 1.85475 0.00001 0.00000 0.00027 0.00025 1.85500 A36 2.19982 -0.00004 0.00000 -0.00399 -0.00415 2.19567 A37 1.87099 0.00002 0.00000 -0.00612 -0.00622 1.86477 A38 1.97375 0.00000 0.00000 -0.01740 -0.01734 1.95641 A39 2.10816 0.00000 0.00000 -0.00035 -0.00033 2.10783 A40 2.06118 0.00001 0.00000 0.00034 0.00030 2.06148 A41 2.10137 -0.00001 0.00000 -0.00009 -0.00007 2.10130 A42 2.06149 0.00002 0.00000 0.00004 0.00002 2.06151 A43 2.10766 -0.00001 0.00000 0.00012 0.00013 2.10780 A44 2.10127 -0.00001 0.00000 0.00001 0.00001 2.10129 A45 1.56017 0.00001 0.00000 0.00380 0.00385 1.56402 A46 1.87624 -0.00003 0.00000 -0.00095 -0.00102 1.87522 A47 2.19887 0.00001 0.00000 -0.00008 -0.00009 2.19878 A48 2.10142 0.00001 0.00000 0.00014 0.00014 2.10156 A49 1.86687 -0.00003 0.00000 0.00036 0.00038 1.86725 A50 1.87391 0.00000 0.00000 0.00124 0.00119 1.87511 A51 1.56928 -0.00001 0.00000 -0.00481 -0.00478 1.56450 A52 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A53 1.86776 0.00002 0.00000 -0.00045 -0.00048 1.86728 A54 2.10240 -0.00002 0.00000 -0.00081 -0.00078 2.10162 A55 2.06588 -0.00002 0.00000 -0.00436 -0.00443 2.06145 A56 2.35366 0.00001 0.00000 -0.00007 -0.00010 2.35356 A57 1.90338 0.00002 0.00000 -0.00008 -0.00008 1.90330 A58 2.02614 -0.00002 0.00000 0.00014 0.00019 2.02633 A59 0.83589 -0.00001 0.00000 -0.00300 -0.00300 0.83289 A60 2.05474 0.00000 0.00000 0.00613 0.00608 2.06083 A61 0.95104 -0.00002 0.00000 -0.00605 -0.00604 0.94500 A62 1.61365 -0.00002 0.00000 -0.00162 -0.00172 1.61193 A63 1.57189 0.00001 0.00000 -0.01318 -0.01312 1.55877 A64 1.05799 -0.00001 0.00000 -0.00836 -0.00834 1.04965 A65 2.39016 -0.00001 0.00000 0.00794 0.00783 2.39799 A66 2.35299 0.00005 0.00000 0.00056 0.00051 2.35350 A67 1.90323 -0.00002 0.00000 0.00006 0.00009 1.90332 A68 2.02697 -0.00002 0.00000 -0.00062 -0.00060 2.02636 A69 0.69191 0.00001 0.00000 0.00097 0.00094 0.69286 A70 0.87362 0.00000 0.00000 0.00271 0.00267 0.87630 A71 1.12604 0.00003 0.00000 -0.01203 -0.01209 1.11395 A72 1.24534 0.00001 0.00000 0.00065 0.00062 1.24596 A73 1.75425 0.00000 0.00000 0.00647 0.00634 1.76058 A74 1.88337 0.00002 0.00000 0.00014 0.00011 1.88348 D1 -0.58429 0.00003 0.00000 0.00988 0.00989 -0.57440 D2 2.94720 0.00001 0.00000 0.00900 0.00898 2.95618 D3 1.14345 0.00004 0.00000 0.00791 0.00793 1.15139 D4 1.55333 0.00001 0.00000 0.01342 0.01343 1.56676 D5 1.91382 -0.00003 0.00000 0.01293 0.01295 1.92677 D6 1.52167 0.00003 0.00000 0.01049 0.01051 1.53217 D7 -1.23003 0.00001 0.00000 0.00960 0.00960 -1.22043 D8 -3.03377 0.00004 0.00000 0.00852 0.00855 -3.02522 D9 -2.62390 0.00001 0.00000 0.01402 0.01405 -2.60985 D10 -2.26340 -0.00003 0.00000 0.01354 0.01357 -2.24984 D11 -2.74837 0.00005 0.00000 0.01046 0.01052 -2.73785 D12 0.78312 0.00004 0.00000 0.00957 0.00961 0.79273 D13 -1.02062 0.00006 0.00000 0.00848 0.00857 -1.01206 D14 -0.61075 0.00003 0.00000 0.01399 0.01407 -0.59669 D15 -0.25025 -0.00001 0.00000 0.01351 0.01358 -0.23667 D16 0.01413 -0.00002 0.00000 -0.01335 -0.01337 0.00077 D17 2.10345 -0.00001 0.00000 -0.01425 -0.01424 2.08920 D18 -2.15092 -0.00001 0.00000 -0.01385 -0.01381 -2.16473 D19 -2.07343 -0.00002 0.00000 -0.01413 -0.01414 -2.08757 D20 0.01589 -0.00001 0.00000 -0.01503 -0.01502 0.00087 D21 2.04471 -0.00001 0.00000 -0.01463 -0.01459 2.03012 D22 2.17975 -0.00002 0.00000 -0.01341 -0.01346 2.16629 D23 -2.01412 -0.00001 0.00000 -0.01431 -0.01434 -2.02846 D24 0.01470 -0.00001 0.00000 -0.01390 -0.01391 0.00079 D25 0.39058 -0.00001 0.00000 -0.02490 -0.02481 0.36577 D26 -1.80765 0.00002 0.00000 -0.02497 -0.02484 -1.83249 D27 2.41459 0.00002 0.00000 -0.02452 -0.02442 2.39017 D28 -2.70950 -0.00001 0.00000 -0.00146 -0.00149 -2.71099 D29 0.60053 0.00000 0.00000 -0.00081 -0.00082 0.59971 D30 0.02411 0.00000 0.00000 -0.00068 -0.00068 0.02344 D31 -2.94904 0.00001 0.00000 -0.00003 0.00000 -2.94904 D32 1.77793 -0.00003 0.00000 -0.00182 -0.00180 1.77612 D33 -1.19523 -0.00002 0.00000 -0.00117 -0.00113 -1.19635 D34 1.88711 -0.00001 0.00000 -0.00967 -0.00969 1.87743 D35 -1.08604 -0.00001 0.00000 -0.00902 -0.00901 -1.09505 D36 1.60294 0.00004 0.00000 -0.01758 -0.01754 1.58540 D37 -1.37022 0.00005 0.00000 -0.01693 -0.01686 -1.38708 D38 2.96590 -0.00001 0.00000 0.01325 0.01324 2.97915 D39 -1.08690 0.00000 0.00000 0.01443 0.01442 -1.07248 D40 -1.21007 -0.00002 0.00000 0.01379 0.01380 -1.19627 D41 1.02031 0.00000 0.00000 0.01496 0.01497 1.03528 D42 0.90636 0.00000 0.00000 0.01343 0.01342 0.91978 D43 3.13674 0.00001 0.00000 0.01461 0.01460 -3.13185 D44 1.78001 0.00003 0.00000 -0.00029 -0.00030 1.77971 D45 -2.27279 0.00004 0.00000 0.00089 0.00087 -2.27192 D46 -0.68633 0.00000 0.00000 0.01642 0.01643 -0.66990 D47 1.38109 0.00000 0.00000 0.02101 0.02103 1.40213 D48 -2.73512 0.00001 0.00000 0.01639 0.01640 -2.71872 D49 0.15344 0.00000 0.00000 -0.00914 -0.00913 0.14431 D50 2.34890 -0.00004 0.00000 0.00323 0.00319 2.35209 D51 2.11221 0.00005 0.00000 -0.01799 -0.01799 2.09422 D52 0.56342 0.00001 0.00000 0.00984 0.00985 0.57327 D53 -1.54393 0.00000 0.00000 0.01057 0.01056 -1.53337 D54 2.72628 0.00000 0.00000 0.01040 0.01042 2.73670 D55 -2.96524 0.00002 0.00000 0.00807 0.00810 -2.95713 D56 1.21060 0.00001 0.00000 0.00880 0.00881 1.21941 D57 -0.80237 0.00000 0.00000 0.00863 0.00867 -0.79370 D58 -1.16053 0.00000 0.00000 0.00824 0.00825 -1.15228 D59 3.01530 0.00000 0.00000 0.00897 0.00896 3.02427 D60 1.00233 -0.00001 0.00000 0.00880 0.00882 1.01115 D61 -1.58233 0.00001 0.00000 0.01400 0.01404 -1.56829 D62 2.59351 0.00000 0.00000 0.01473 0.01475 2.60825 D63 0.58054 0.00000 0.00000 0.01456 0.01461 0.59514 D64 -1.94246 0.00006 0.00000 0.01415 0.01420 -1.92826 D65 2.23337 0.00005 0.00000 0.01488 0.01491 2.24828 D66 0.22040 0.00004 0.00000 0.01471 0.01477 0.23517 D67 -0.59874 0.00000 0.00000 -0.00087 -0.00087 -0.59961 D68 2.71315 0.00001 0.00000 -0.00198 -0.00196 2.71119 D69 2.94821 0.00000 0.00000 0.00079 0.00078 2.94899 D70 -0.02309 0.00000 0.00000 -0.00031 -0.00031 -0.02340 D71 1.19733 0.00000 0.00000 -0.00082 -0.00087 1.19646 D72 -1.77397 0.00001 0.00000 -0.00193 -0.00196 -1.77593 D73 1.10411 0.00001 0.00000 -0.00804 -0.00806 1.09605 D74 -1.86720 0.00001 0.00000 -0.00914 -0.00914 -1.87634 D75 1.40553 -0.00006 0.00000 -0.01644 -0.01650 1.38903 D76 -1.56577 -0.00006 0.00000 -0.01754 -0.01759 -1.58336 D77 1.05673 0.00002 0.00000 0.01404 0.01408 1.07081 D78 -2.99313 0.00002 0.00000 0.01243 0.01247 -2.98066 D79 -1.05213 0.00002 0.00000 0.01507 0.01508 -1.03705 D80 1.18119 0.00002 0.00000 0.01346 0.01347 1.19467 D81 3.11535 0.00001 0.00000 0.01476 0.01477 3.13011 D82 -0.93451 0.00001 0.00000 0.01315 0.01316 -0.92136 D83 2.27024 -0.00002 0.00000 0.00155 0.00156 2.27180 D84 -1.77962 -0.00002 0.00000 -0.00006 -0.00005 -1.77967 D85 -0.32992 0.00000 0.00000 -0.00724 -0.00723 -0.33716 D86 0.65014 0.00004 0.00000 0.01769 0.01772 0.66786 D87 -2.40678 0.00000 0.00000 -0.00291 -0.00294 -2.40972 D88 -1.42672 0.00003 0.00000 0.02202 0.02201 -1.40471 D89 1.47523 0.00000 0.00000 -0.01673 -0.01680 1.45843 D90 0.90576 0.00002 0.00000 -0.00922 -0.00921 0.89655 D91 -0.72285 0.00000 0.00000 -0.01697 -0.01697 -0.73982 D92 -1.29231 0.00003 0.00000 -0.00945 -0.00939 -1.30170 D93 -2.74760 -0.00001 0.00000 -0.01664 -0.01666 -2.76426 D94 2.96612 0.00002 0.00000 -0.00913 -0.00908 2.95704 D95 -0.24978 0.00000 0.00000 0.01536 0.01535 -0.23443 D96 -0.64753 0.00000 0.00000 0.01723 0.01721 -0.63032 D97 0.86035 -0.00001 0.00000 0.02669 0.02667 0.88702 D98 0.45796 0.00000 0.00000 0.00920 0.00916 0.46712 D99 0.92970 -0.00001 0.00000 0.00947 0.00944 0.93914 D100 0.04545 0.00000 0.00000 0.02336 0.02333 0.06878 D101 2.39942 0.00005 0.00000 0.02304 0.02308 2.42250 D102 -0.34258 -0.00001 0.00000 0.01723 0.01722 -0.32536 D103 0.00379 -0.00001 0.00000 -0.00359 -0.00360 0.00019 D104 2.97574 -0.00001 0.00000 -0.00247 -0.00251 2.97323 D105 -2.97004 0.00000 0.00000 -0.00291 -0.00290 -2.97294 D106 0.00191 0.00000 0.00000 -0.00180 -0.00181 0.00010 D107 -2.75347 0.00002 0.00000 0.01252 0.01250 -2.74097 D108 0.01842 -0.00002 0.00000 -0.01739 -0.01739 0.00103 D109 -1.77944 0.00000 0.00000 -0.01200 -0.01201 -1.79144 D110 1.86276 0.00000 0.00000 -0.00916 -0.00920 1.85357 D111 1.80611 -0.00002 0.00000 -0.01316 -0.01316 1.79295 D112 0.00825 0.00000 0.00000 -0.00777 -0.00778 0.00048 D113 -2.63273 0.00000 0.00000 -0.00493 -0.00497 -2.63770 D114 -1.84004 -0.00004 0.00000 -0.01227 -0.01223 -1.85226 D115 2.64529 -0.00002 0.00000 -0.00688 -0.00684 2.63845 D116 0.00431 -0.00002 0.00000 -0.00404 -0.00403 0.00028 D117 -0.46117 0.00001 0.00000 0.00390 0.00387 -0.45730 D118 2.67766 0.00000 0.00000 0.00374 0.00376 2.68143 D119 -3.13204 0.00002 0.00000 0.00315 0.00308 -3.12896 D120 0.00679 0.00002 0.00000 0.00299 0.00298 0.00976 D121 -1.54271 -0.00001 0.00000 -0.01726 -0.01724 -1.55995 D122 -2.35018 0.00001 0.00000 -0.00577 -0.00572 -2.35590 D123 3.12552 -0.00001 0.00000 0.00293 0.00296 3.12847 D124 -0.01407 0.00001 0.00000 0.00384 0.00384 -0.01023 D125 2.06628 -0.00001 0.00000 -0.01488 -0.01488 2.05141 D126 1.25882 0.00000 0.00000 -0.00339 -0.00336 1.25545 D127 0.45133 -0.00001 0.00000 0.00531 0.00532 0.45665 D128 -2.68826 0.00001 0.00000 0.00622 0.00620 -2.68206 D129 -1.60226 -0.00002 0.00000 -0.01297 -0.01293 -1.61518 D130 -0.66230 -0.00002 0.00000 -0.00934 -0.00939 -0.67168 D131 1.54224 -0.00002 0.00000 -0.01281 -0.01281 1.52943 D132 2.48220 -0.00002 0.00000 -0.00918 -0.00927 2.47293 D133 0.17240 0.00000 0.00000 -0.01635 -0.01636 0.15604 D134 -0.93998 0.00000 0.00000 -0.00354 -0.00350 -0.94348 D135 1.09678 0.00000 0.00000 -0.01339 -0.01342 1.08336 D136 -0.01560 -0.00001 0.00000 -0.00058 -0.00056 -0.01616 D137 -2.04699 -0.00001 0.00000 -0.01351 -0.01350 -2.06050 D138 3.12381 -0.00001 0.00000 -0.00070 -0.00065 3.12316 D139 0.95089 -0.00002 0.00000 -0.00675 -0.00678 0.94412 D140 1.18764 -0.00004 0.00000 -0.01478 -0.01487 1.17277 D141 0.01830 0.00000 0.00000 -0.00195 -0.00196 0.01634 D142 -3.12171 0.00001 0.00000 -0.00123 -0.00126 -3.12298 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.049902 0.001800 NO RMS Displacement 0.009043 0.001200 NO Predicted change in Energy=-1.066293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050285 -0.240582 -0.303324 2 6 0 -1.640706 -0.617900 -0.603447 3 6 0 -2.105945 2.047643 -0.770164 4 6 0 -3.311359 1.256049 -0.396359 5 1 0 -3.706037 -0.776944 -1.045324 6 1 0 -3.346922 -0.620677 0.712055 7 1 0 -4.094548 1.446390 -1.182893 8 1 0 -3.739267 1.633084 0.572238 9 6 0 -0.911978 0.119231 -1.536116 10 1 0 -0.064041 -0.332002 -2.071151 11 6 0 -1.151773 1.492590 -1.622095 12 1 0 -0.494891 2.135278 -2.225695 13 1 0 -2.200267 3.141599 -0.673352 14 1 0 -1.362267 -1.659205 -0.372974 15 6 0 -0.640717 0.323408 1.077254 16 1 0 0.285859 -0.185651 0.801498 17 6 0 -0.881794 1.709990 0.989926 18 1 0 -0.174849 2.463290 0.634271 19 6 0 -1.482936 -0.195116 2.189282 20 6 0 -1.872343 2.046581 2.048312 21 8 0 -1.657669 -1.290735 2.698058 22 8 0 -2.415533 3.073112 2.423746 23 8 0 -2.221529 0.870473 2.742539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489750 0.000000 3 C 2.519065 2.710970 0.000000 4 C 1.522077 2.519058 1.489756 0.000000 5 H 1.126170 2.118051 3.257959 2.170250 0.000000 6 H 1.124037 2.154466 3.294985 2.179896 1.800490 7 H 2.170253 3.258587 2.118110 1.126165 2.261212 8 H 2.179892 3.294407 2.154447 1.124029 2.902731 9 C 2.494313 1.394374 2.393953 2.889365 2.975024 10 H 3.471487 2.172963 3.394798 3.983957 3.809781 11 C 2.889185 2.393923 1.394387 2.494432 3.465214 12 H 3.983749 3.394785 2.172958 3.471600 4.492857 13 H 3.506936 3.801555 1.102274 2.206026 4.214342 14 H 2.206070 1.102254 3.801518 3.506881 2.593009 15 C 2.833742 2.170436 2.921101 3.189622 3.887454 16 H 3.514756 2.423296 3.630214 4.056272 4.437974 17 C 3.190545 2.921276 2.170363 2.833838 4.278251 18 H 4.056863 3.629657 2.423702 3.515299 5.078331 19 C 2.944781 2.828952 3.765159 3.483468 3.967793 20 C 3.485521 3.766290 2.828140 2.944848 4.572233 21 O 3.471382 3.369411 4.834696 4.335461 4.297988 22 O 4.338247 4.836095 3.368752 3.472350 5.340672 23 O 3.346425 3.707860 3.706504 3.345009 4.389266 6 7 8 9 10 6 H 0.000000 7 H 2.902161 0.000000 8 H 2.291926 1.800434 0.000000 9 C 3.395686 3.466247 3.838030 0.000000 10 H 4.313569 4.494070 4.935216 1.099487 0.000000 11 C 3.838337 2.975727 3.395579 1.396785 2.171163 12 H 4.935559 3.810450 4.313537 2.171157 2.509379 13 H 4.169999 2.592617 2.489103 3.396875 4.310824 14 H 2.488912 4.214979 4.169259 2.172210 2.516082 15 C 2.889327 4.277651 3.401662 2.635332 3.267196 16 H 3.659829 5.078320 4.422896 2.644278 2.897579 17 C 3.403833 3.887469 2.888864 2.985350 3.769435 18 H 4.424811 4.438492 3.660351 3.278499 3.891689 19 C 2.416143 4.570188 3.323880 3.781983 4.492581 20 C 3.327797 3.967254 2.415612 4.181519 5.088967 21 O 2.691981 5.337791 4.171436 4.524632 5.119002 22 O 4.176296 4.298041 2.693331 5.163971 6.109698 23 O 2.759150 4.387356 2.755960 4.537199 5.410390 11 12 13 14 15 11 C 0.000000 12 H 1.099489 0.000000 13 H 2.172253 2.516100 0.000000 14 H 3.396825 4.310802 4.882642 0.000000 15 C 2.985741 3.770094 3.665927 2.560185 0.000000 16 H 3.279799 3.893608 4.407562 2.503411 1.092578 17 C 2.634920 3.266616 2.560151 3.666037 1.410090 18 H 2.643450 2.896450 2.504456 4.406753 2.234360 19 C 4.181460 5.089104 4.454537 2.953519 1.488222 20 C 3.781271 4.491367 2.951957 4.455969 2.330061 21 O 5.163966 6.110070 5.595212 3.107133 2.503329 22 O 4.523711 5.117197 3.105325 5.596949 3.538910 23 O 4.536677 5.409654 4.102045 4.104148 2.360386 16 17 18 19 20 16 H 0.000000 17 C 2.234362 0.000000 18 H 2.693902 1.092576 0.000000 19 C 2.248259 2.330076 3.346083 0.000000 20 C 3.345930 1.488174 2.248254 2.279631 0.000000 21 O 2.931800 3.538933 4.533285 1.220560 3.406748 22 O 4.533073 2.503257 2.931684 3.406761 1.220562 23 O 3.342160 2.360366 3.342268 1.409643 1.409650 21 22 23 21 O 0.000000 22 O 4.437652 0.000000 23 O 2.233996 2.234028 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 -0.966477 0.762182 -1.438277 2 6 0 -1.371680 1.355078 -0.133042 3 6 0 -1.369452 -1.355890 -0.135559 4 6 0 -0.964665 -0.759894 -1.439519 5 1 0 -1.694095 1.131512 -2.214438 6 1 0 0.043793 1.148558 -1.744100 7 1 0 -1.690723 -1.129696 -2.216908 8 1 0 0.046756 -1.143365 -1.745165 9 6 0 -2.307205 0.696493 0.664038 10 1 0 -2.916071 1.251603 1.392054 11 6 0 -2.306133 -0.700291 0.662647 12 1 0 -2.914222 -1.257774 1.389500 13 1 0 -1.209754 -2.441712 -0.033116 14 1 0 -1.213662 2.440926 -0.028502 15 6 0 0.291778 0.704736 1.100146 16 1 0 -0.066500 1.346275 1.908720 17 6 0 0.292278 -0.705354 1.099725 18 1 0 -0.065929 -1.347627 1.907745 19 6 0 1.424498 1.140152 0.238658 20 6 0 1.425499 -1.139478 0.238326 21 8 0 1.884793 2.219405 -0.097659 22 8 0 1.886838 -2.218247 -0.098119 23 8 0 2.077089 0.000702 -0.274053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200646 0.8809301 0.6754519 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 470.5647322442 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) = -0.504198077430E-01 A.U. after 14 cycles Convg = 0.7785D-08 -V/T = 0.9989 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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.47D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.78D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.59D-09 Max=1.10D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.63D-09 Max=1.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000009846 -0.000005098 0.000010412 2 6 0.000009159 -0.000007158 -0.000008735 3 6 0.000016569 0.000019204 -0.000020053 4 6 -0.000002876 -0.000001402 -0.000003900 5 1 -0.000002237 0.000000900 0.000004065 6 1 -0.000001988 0.000004386 -0.000013291 7 1 0.000002058 -0.000002237 -0.000001459 8 1 -0.000005673 -0.000004508 -0.000006273 9 6 -0.000008078 0.000019626 0.000008950 10 1 -0.000002075 0.000001323 0.000000477 11 6 -0.000009809 -0.000013705 0.000013556 12 1 -0.000002232 -0.000000942 0.000000424 13 1 0.000004162 -0.000013227 -0.000004400 14 1 -0.000003859 0.000003064 -0.000000876 15 6 0.000000232 -0.000018730 0.000011734 16 1 -0.000000827 -0.000001531 0.000000300 17 6 -0.000000959 -0.000000754 0.000012140 18 1 -0.000002071 0.000002065 0.000001617 19 6 0.000003021 -0.000034204 0.000007886 20 6 -0.000029311 0.000044646 0.000028102 21 8 0.000008422 0.000053561 -0.000019458 22 8 0.000020575 -0.000054887 -0.000010811 23 8 0.000017642 0.000009608 -0.000010404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054887 RMS 0.000015230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047174 RMS 0.000005444 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05156 0.00059 0.00156 0.00265 0.00330 Eigenvalues --- 0.00459 0.00578 0.00652 0.00868 0.00990 Eigenvalues --- 0.01156 0.01260 0.01452 0.01513 0.01723 Eigenvalues --- 0.01839 0.01939 0.02205 0.02228 0.02452 Eigenvalues --- 0.02549 0.02810 0.03026 0.03044 0.03357 Eigenvalues --- 0.03567 0.03785 0.04128 0.04206 0.04538 Eigenvalues --- 0.05202 0.05512 0.06169 0.07093 0.08765 Eigenvalues --- 0.10062 0.10812 0.10915 0.11881 0.15784 Eigenvalues --- 0.18913 0.22775 0.24394 0.25819 0.27087 Eigenvalues --- 0.27426 0.29310 0.31532 0.32842 0.33395 Eigenvalues --- 0.33966 0.34569 0.36132 0.36178 0.36376 Eigenvalues --- 0.37084 0.37752 0.46737 0.50407 0.55381 Eigenvalues --- 0.65296 0.87440 0.91301 Eigenvectors required to have negative eigenvalues: R7 R13 R8 D113 R14 1 -0.48780 -0.46204 -0.19077 0.16978 -0.16906 D115 D117 R28 D127 R5 1 -0.14818 -0.14325 0.13781 0.12727 0.11640 RFO step: Lambda0=6.838792276D-10 Lambda=-8.77489620D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052868 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 0.00000 0.00000 0.00003 0.00003 2.81524 R2 2.87631 -0.00001 0.00000 0.00001 0.00001 2.87632 R3 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R4 2.12412 -0.00001 0.00000 -0.00004 -0.00004 2.12409 R5 2.63498 -0.00001 0.00000 0.00000 0.00000 2.63499 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 4.10153 0.00000 0.00000 -0.00008 -0.00008 4.10145 R8 5.34594 0.00000 0.00000 -0.00051 -0.00051 5.34543 R9 6.36726 -0.00001 0.00000 -0.00033 -0.00033 6.36694 R10 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R11 2.63501 -0.00002 0.00000 -0.00002 -0.00002 2.63499 R12 2.08300 -0.00001 0.00000 -0.00005 -0.00005 2.08295 R13 4.10139 0.00001 0.00000 0.00006 0.00006 4.10145 R14 5.34441 0.00001 0.00000 0.00102 0.00102 5.34543 R15 6.36602 -0.00001 0.00000 0.00091 0.00091 6.36693 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R18 5.08711 0.00001 0.00000 0.00197 0.00197 5.08908 R19 4.56485 0.00000 0.00000 0.00118 0.00119 4.56603 R20 5.20801 0.00000 0.00000 0.00394 0.00394 5.21195 R21 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.63954 -0.00001 0.00000 -0.00005 -0.00005 2.63950 R23 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R24 5.57839 0.00000 0.00000 0.00174 0.00174 5.58013 R25 5.86821 0.00000 0.00000 0.00208 0.00208 5.87030 R26 5.87163 0.00000 0.00000 -0.00132 -0.00132 5.87031 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.66468 0.00000 0.00000 0.00004 0.00004 2.66472 R29 2.81233 -0.00001 0.00000 -0.00006 -0.00006 2.81227 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R32 2.30652 -0.00004 0.00000 -0.00005 -0.00005 2.30648 R33 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R34 2.30653 -0.00005 0.00000 -0.00005 -0.00005 2.30648 R35 2.66385 -0.00001 0.00000 -0.00003 -0.00003 2.66382 A1 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A2 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A3 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A4 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A5 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A6 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A7 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A8 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A9 1.74172 0.00000 0.00000 0.00012 0.00012 1.74184 A10 1.38578 0.00000 0.00000 0.00038 0.00038 1.38616 A11 1.41862 0.00000 0.00000 0.00063 0.00063 1.41926 A12 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A13 1.61871 0.00000 0.00000 -0.00019 -0.00019 1.61852 A14 2.15575 0.00000 0.00000 -0.00004 -0.00004 2.15571 A15 2.43966 -0.00001 0.00000 -0.00030 -0.00030 2.43936 A16 1.70259 0.00000 0.00000 0.00004 0.00004 1.70263 A17 1.49140 0.00000 0.00000 -0.00036 -0.00036 1.49103 A18 0.83682 -0.00001 0.00000 0.00004 0.00004 0.83686 A19 2.08918 0.00000 0.00000 -0.00011 -0.00011 2.08907 A20 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A21 1.74186 0.00000 0.00000 -0.00002 -0.00002 1.74184 A22 1.38633 0.00000 0.00000 -0.00017 -0.00017 1.38616 A23 1.41972 0.00000 0.00000 -0.00046 -0.00046 1.41926 A24 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A25 1.61840 0.00000 0.00000 0.00012 0.00012 1.61852 A26 2.15581 0.00000 0.00000 -0.00010 -0.00010 2.15571 A27 2.43923 0.00000 0.00000 0.00012 0.00012 2.43936 A28 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A29 0.83701 -0.00001 0.00000 -0.00016 -0.00016 0.83686 A30 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A31 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A32 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A33 1.87303 0.00000 0.00000 -0.00004 -0.00004 1.87300 A34 1.92412 0.00000 0.00000 0.00004 0.00004 1.92416 A35 1.85500 0.00000 0.00000 0.00003 0.00003 1.85503 A36 2.19567 -0.00001 0.00000 -0.00034 -0.00034 2.19533 A37 1.86477 0.00000 0.00000 -0.00039 -0.00039 1.86438 A38 1.95641 0.00000 0.00000 -0.00100 -0.00100 1.95541 A39 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A40 2.06148 0.00000 0.00000 0.00004 0.00004 2.06152 A41 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A42 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A43 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A44 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A45 1.56402 0.00000 0.00000 0.00021 0.00021 1.56423 A46 1.87522 0.00000 0.00000 -0.00005 -0.00005 1.87516 A47 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A48 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A49 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A50 1.87511 0.00000 0.00000 0.00006 0.00006 1.87516 A51 1.56450 0.00000 0.00000 -0.00027 -0.00027 1.56423 A52 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A53 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A54 2.10162 0.00000 0.00000 -0.00007 -0.00007 2.10155 A55 2.06145 0.00000 0.00000 -0.00022 -0.00022 2.06123 A56 2.35356 0.00000 0.00000 0.00002 0.00001 2.35357 A57 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A58 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A59 0.83289 0.00000 0.00000 -0.00018 -0.00018 0.83271 A60 2.06083 0.00000 0.00000 0.00040 0.00040 2.06123 A61 0.94500 0.00000 0.00000 -0.00034 -0.00034 0.94466 A62 1.61193 0.00000 0.00000 -0.00016 -0.00016 1.61178 A63 1.55877 0.00000 0.00000 -0.00077 -0.00077 1.55799 A64 1.04965 0.00000 0.00000 -0.00051 -0.00051 1.04914 A65 2.39799 0.00000 0.00000 0.00051 0.00051 2.39850 A66 2.35350 0.00001 0.00000 0.00007 0.00007 2.35357 A67 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A68 2.02636 0.00000 0.00000 -0.00005 -0.00005 2.02631 A69 0.69286 0.00000 0.00000 0.00002 0.00002 0.69288 A70 0.87630 0.00000 0.00000 0.00009 0.00009 0.87639 A71 1.11395 0.00000 0.00000 -0.00068 -0.00068 1.11327 A72 1.24596 0.00000 0.00000 0.00001 0.00001 1.24597 A73 1.76058 0.00000 0.00000 0.00028 0.00028 1.76086 A74 1.88348 0.00000 0.00000 0.00003 0.00003 1.88351 D1 -0.57440 0.00000 0.00000 0.00055 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0.00080 2.97994 D39 -1.07248 0.00000 0.00000 0.00086 0.00086 -1.07162 D40 -1.19627 0.00000 0.00000 0.00080 0.00080 -1.19547 D41 1.03528 0.00000 0.00000 0.00087 0.00087 1.03615 D42 0.91978 0.00000 0.00000 0.00079 0.00079 0.92057 D43 -3.13185 0.00000 0.00000 0.00086 0.00086 -3.13099 D44 1.77971 0.00000 0.00000 -0.00002 -0.00002 1.77969 D45 -2.27192 0.00001 0.00000 0.00004 0.00004 -2.27188 D46 -0.66990 0.00000 0.00000 0.00093 0.00093 -0.66897 D47 1.40213 0.00000 0.00000 0.00120 0.00120 1.40333 D48 -2.71872 0.00000 0.00000 0.00094 0.00094 -2.71778 D49 0.14431 0.00000 0.00000 -0.00046 -0.00046 0.14385 D50 2.35209 0.00000 0.00000 0.00024 0.00024 2.35233 D51 2.09422 0.00001 0.00000 -0.00097 -0.00097 2.09325 D52 0.57327 0.00000 0.00000 0.00058 0.00058 0.57385 D53 -1.53337 0.00000 0.00000 0.00063 0.00063 -1.53275 D54 2.73670 0.00000 0.00000 0.00059 0.00059 2.73729 D55 -2.95713 0.00000 0.00000 0.00044 0.00044 -2.95669 D56 1.21941 0.00000 0.00000 0.00049 0.00049 1.21990 D57 -0.79370 0.00000 0.00000 0.00046 0.00046 -0.79324 D58 -1.15228 0.00000 0.00000 0.00047 0.00047 -1.15180 D59 3.02427 0.00000 0.00000 0.00052 0.00052 3.02479 D60 1.01115 0.00000 0.00000 0.00049 0.00049 1.01164 D61 -1.56829 0.00000 0.00000 0.00081 0.00081 -1.56748 D62 2.60825 0.00000 0.00000 0.00086 0.00086 2.60911 D63 0.59514 0.00000 0.00000 0.00082 0.00082 0.59597 D64 -1.92826 0.00001 0.00000 0.00082 0.00082 -1.92744 D65 2.24828 0.00001 0.00000 0.00087 0.00087 2.24915 D66 0.23517 0.00001 0.00000 0.00084 0.00084 0.23601 D67 -0.59961 0.00000 0.00000 -0.00007 -0.00007 -0.59968 D68 2.71119 0.00000 0.00000 -0.00015 -0.00015 2.71104 D69 2.94899 0.00000 0.00000 0.00005 0.00005 2.94904 D70 -0.02340 0.00000 0.00000 -0.00002 -0.00002 -0.02342 D71 1.19646 0.00000 0.00000 -0.00004 -0.00004 1.19642 D72 -1.77593 0.00000 0.00000 -0.00012 -0.00012 -1.77604 D73 1.09605 0.00000 0.00000 -0.00045 -0.00045 1.09560 D74 -1.87634 0.00000 0.00000 -0.00053 -0.00053 -1.87687 D75 1.38903 -0.00001 0.00000 -0.00098 -0.00098 1.38804 D76 -1.58336 -0.00001 0.00000 -0.00106 -0.00106 -1.58442 D77 1.07081 0.00000 0.00000 0.00080 0.00080 1.07161 D78 -2.98066 0.00000 0.00000 0.00071 0.00071 -2.97995 D79 -1.03705 0.00000 0.00000 0.00089 0.00089 -1.03616 D80 1.19467 0.00000 0.00000 0.00080 0.00080 1.19546 D81 3.13011 0.00000 0.00000 0.00087 0.00087 3.13098 D82 -0.92136 0.00000 0.00000 0.00078 0.00078 -0.92058 D83 2.27180 0.00000 0.00000 0.00008 0.00008 2.27188 D84 -1.77967 0.00000 0.00000 -0.00001 -0.00001 -1.77969 D85 -0.33716 0.00000 0.00000 -0.00038 -0.00038 -0.33754 D86 0.66786 0.00001 0.00000 0.00111 0.00111 0.66896 D87 -2.40972 0.00000 0.00000 -0.00012 -0.00012 -2.40984 D88 -1.40471 0.00000 0.00000 0.00137 0.00137 -1.40334 D89 1.45843 0.00000 0.00000 -0.00088 -0.00088 1.45755 D90 0.89655 0.00000 0.00000 -0.00038 -0.00038 0.89617 D91 -0.73982 0.00000 0.00000 -0.00091 -0.00091 -0.74073 D92 -1.30170 0.00000 0.00000 -0.00041 -0.00041 -1.30211 D93 -2.76426 0.00000 0.00000 -0.00090 -0.00090 -2.76516 D94 2.95704 0.00000 0.00000 -0.00040 -0.00040 2.95664 D95 -0.23443 0.00000 0.00000 0.00079 0.00079 -0.23364 D96 -0.63032 0.00000 0.00000 0.00086 0.00086 -0.62946 D97 0.88702 0.00000 0.00000 0.00139 0.00139 0.88841 D98 0.46712 0.00000 0.00000 0.00048 0.00048 0.46761 D99 0.93914 0.00000 0.00000 0.00048 0.00048 0.93962 D100 0.06878 0.00000 0.00000 0.00128 0.00128 0.07005 D101 2.42250 0.00001 0.00000 0.00131 0.00131 2.42380 D102 -0.32536 0.00000 0.00000 0.00085 0.00085 -0.32451 D103 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D104 2.97323 0.00000 0.00000 -0.00011 -0.00011 2.97312 D105 -2.97294 0.00000 0.00000 -0.00017 -0.00017 -2.97312 D106 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D107 -2.74097 0.00000 0.00000 0.00079 0.00079 -2.74017 D108 0.00103 0.00000 0.00000 -0.00102 -0.00102 0.00000 D109 -1.79144 0.00000 0.00000 -0.00071 -0.00071 -1.79215 D110 1.85357 0.00000 0.00000 -0.00051 -0.00051 1.85306 D111 1.79295 0.00000 0.00000 -0.00079 -0.00079 1.79216 D112 0.00048 0.00000 0.00000 -0.00047 -0.00047 0.00000 D113 -2.63770 0.00000 0.00000 -0.00027 -0.00027 -2.63797 D114 -1.85226 0.00000 0.00000 -0.00079 -0.00079 -1.85305 D115 2.63845 0.00000 0.00000 -0.00048 -0.00048 2.63797 D116 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00000 D117 -0.45730 0.00000 0.00000 0.00021 0.00021 -0.45709 D118 2.68143 0.00000 0.00000 0.00016 0.00016 2.68158 D119 -3.12896 0.00000 0.00000 0.00021 0.00021 -3.12875 D120 0.00976 0.00000 0.00000 0.00016 0.00016 0.00992 D121 -1.55995 0.00000 0.00000 -0.00097 -0.00097 -1.56092 D122 -2.35590 0.00000 0.00000 -0.00033 -0.00033 -2.35624 D123 3.12847 0.00000 0.00000 0.00027 0.00027 3.12875 D124 -0.01023 0.00000 0.00000 0.00031 0.00031 -0.00992 D125 2.05141 0.00000 0.00000 -0.00081 -0.00081 2.05060 D126 1.25545 0.00000 0.00000 -0.00017 -0.00017 1.25529 D127 0.45665 0.00000 0.00000 0.00044 0.00044 0.45708 D128 -2.68206 0.00000 0.00000 0.00047 0.00047 -2.68159 D129 -1.61518 0.00000 0.00000 -0.00068 -0.00068 -1.61586 D130 -0.67168 0.00000 0.00000 -0.00054 -0.00054 -0.67223 D131 1.52943 0.00000 0.00000 -0.00063 -0.00063 1.52880 D132 2.47293 0.00000 0.00000 -0.00049 -0.00049 2.47244 D133 0.15604 0.00000 0.00000 -0.00090 -0.00090 0.15515 D134 -0.94348 0.00000 0.00000 -0.00010 -0.00010 -0.94358 D135 1.08336 0.00000 0.00000 -0.00076 -0.00076 1.08260 D136 -0.01616 0.00000 0.00000 0.00003 0.00003 -0.01613 D137 -2.06050 0.00000 0.00000 -0.00080 -0.00080 -2.06130 D138 3.12316 0.00000 0.00000 -0.00001 -0.00001 3.12316 D139 0.94412 0.00000 0.00000 -0.00053 -0.00053 0.94359 D140 1.17277 -0.00001 0.00000 -0.00104 -0.00104 1.17173 D141 0.01634 0.00000 0.00000 -0.00020 -0.00020 0.01613 D142 -3.12298 0.00000 0.00000 -0.00018 -0.00018 -3.12316 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003087 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-4.353254D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050505 -0.240123 -0.303019 2 6 0 -1.641025 -0.617824 -0.603189 3 6 0 -2.105715 2.047808 -0.770454 4 6 0 -3.311403 1.256487 -0.396928 5 1 0 -3.706511 -0.776848 -1.044527 6 1 0 -3.347004 -0.619538 0.712633 7 1 0 -4.094099 1.446492 -1.184034 8 1 0 -3.739852 1.634004 0.571230 9 6 0 -0.912132 0.119012 -1.535966 10 1 0 -0.064314 -0.332520 -2.070938 11 6 0 -1.151550 1.492399 -1.622144 12 1 0 -0.494439 2.134835 -2.225762 13 1 0 -2.199790 3.141776 -0.673835 14 1 0 -1.362859 -1.659168 -0.372581 15 6 0 -0.640468 0.323548 1.077085 16 1 0 0.286237 -0.185064 0.800934 17 6 0 -0.882170 1.710062 0.990081 18 1 0 -0.175518 2.463778 0.634716 19 6 0 -1.482074 -0.195535 2.189274 20 6 0 -1.872816 2.045955 2.048621 21 8 0 -1.656035 -1.291261 2.698026 22 8 0 -2.416657 3.072045 2.424229 23 8 0 -2.221097 0.869588 2.742831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.519077 2.710998 0.000000 4 C 1.522081 2.519077 1.489763 0.000000 5 H 1.126166 2.118089 3.258273 2.170241 0.000000 6 H 1.124018 2.154473 3.294705 2.179877 1.800446 7 H 2.170241 3.258275 2.118089 1.126166 2.261179 8 H 2.179877 3.294703 2.154473 1.124018 2.902411 9 C 2.494349 1.394376 2.393930 2.889249 2.975337 10 H 3.471515 2.172948 3.394781 3.983823 3.810058 11 C 2.889249 2.393930 1.394376 2.494349 3.465682 12 H 3.983822 3.394781 2.172948 3.471515 4.493397 13 H 3.506916 3.801553 1.102249 2.206054 4.214645 14 H 2.206054 1.102249 3.801553 3.506916 2.592817 15 C 2.833848 2.170396 2.921203 3.190139 3.887510 16 H 3.515053 2.423465 3.629933 4.056595 4.438240 17 C 3.190143 2.921203 2.170396 2.833849 4.277997 18 H 4.056597 3.629930 2.423467 3.515055 5.078328 19 C 2.945080 2.828682 3.765834 3.484718 3.967810 20 C 3.484726 3.765839 2.828679 2.945081 4.571457 21 O 3.472134 3.369238 4.835488 4.337050 4.298346 22 O 4.337062 4.835494 3.369236 3.472139 5.339473 23 O 3.346129 3.707388 3.707383 3.346124 4.388768 6 7 8 9 10 6 H 0.000000 7 H 2.902409 0.000000 8 H 2.291894 1.800445 0.000000 9 C 3.395623 3.465685 3.838161 0.000000 10 H 4.313549 4.493401 4.935367 1.099487 0.000000 11 C 3.838162 2.975339 3.395622 1.396761 2.171136 12 H 4.935369 3.810061 4.313548 2.171136 2.509347 13 H 4.169638 2.592816 2.489047 3.396827 4.310788 14 H 2.489046 4.214647 4.169635 2.172220 2.516074 15 C 2.889217 4.277994 3.402848 2.635085 3.266868 16 H 3.660193 5.078329 4.423932 2.643795 2.896943 17 C 3.402855 3.887510 2.889217 2.985507 3.769730 18 H 4.423938 4.438243 3.660196 3.279083 3.892584 19 C 2.416240 4.571449 3.326086 3.781691 4.492017 20 C 3.326101 3.967809 2.416239 4.181541 5.089065 21 O 2.693023 5.339461 4.174055 4.524262 5.118181 22 O 4.174074 4.298348 2.693031 5.164024 6.109919 23 O 2.758055 4.388761 2.758043 4.537053 5.410096 11 12 13 14 15 11 C 0.000000 12 H 1.099487 0.000000 13 H 2.172220 2.516074 0.000000 14 H 3.396827 4.310788 4.882650 0.000000 15 C 2.985508 3.769733 3.666009 2.560184 0.000000 16 H 3.279089 3.892592 4.407169 2.503925 1.092578 17 C 2.635083 3.266866 2.560185 3.666009 1.410111 18 H 2.643791 2.896938 2.503930 4.407165 2.234380 19 C 4.181541 5.089066 4.455352 2.952886 1.488191 20 C 3.781688 4.492012 2.952880 4.455357 2.330075 21 O 5.164024 6.109921 5.596154 3.106435 2.503285 22 O 4.524259 5.118174 3.106428 5.596161 3.538910 23 O 4.537051 5.410093 4.103279 4.103287 2.360351 16 17 18 19 20 16 H 0.000000 17 C 2.234380 0.000000 18 H 2.693920 1.092578 0.000000 19 C 2.248226 2.330075 3.345995 0.000000 20 C 3.345994 1.488190 2.248226 2.279637 0.000000 21 O 2.931732 3.538910 4.533155 1.220535 3.406719 22 O 4.533154 2.503284 2.931732 3.406719 1.220535 23 O 3.342151 2.360350 3.342152 1.409634 1.409634 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 O 2.233958 2.233958 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 -0.965842 0.761045 -1.438910 2 6 0 -1.370635 1.355497 -0.134240 3 6 0 -1.370627 -1.355500 -0.134251 4 6 0 -0.965835 -0.761035 -1.438916 5 1 0 -1.692815 1.130594 -2.215566 6 1 0 0.044936 1.145958 -1.744832 7 1 0 -1.692803 -1.130585 -2.215576 8 1 0 0.044947 -1.145936 -1.744838 9 6 0 -2.306624 0.698372 0.663505 10 1 0 -2.915037 1.254660 1.391001 11 6 0 -2.306620 -0.698388 0.663499 12 1 0 -2.915029 -1.254686 1.390990 13 1 0 -1.211784 -2.441326 -0.030794 14 1 0 -1.211800 2.441323 -0.030774 15 6 0 0.292077 0.705054 1.099830 16 1 0 -0.066122 1.346957 1.908150 17 6 0 0.292079 -0.705057 1.099828 18 1 0 -0.066120 -1.346963 1.908145 19 6 0 1.425082 1.139820 0.238441 20 6 0 1.425086 -1.139817 0.238440 21 8 0 1.885925 2.218783 -0.097963 22 8 0 1.885933 -2.218778 -0.097964 23 8 0 2.077238 0.000003 -0.273981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200796 0.8808634 0.6754181 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 470.5604871325 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) = -0.504198513881E-01 A.U. after 11 cycles Convg = 0.7523D-08 -V/T = 0.9989 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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000020 -0.000000022 0.000000039 2 6 0.000000011 -0.000000033 -0.000000051 3 6 0.000000077 0.000000074 -0.000000064 4 6 -0.000000013 -0.000000004 -0.000000018 5 1 -0.000000007 0.000000008 0.000000010 6 1 -0.000000013 0.000000010 -0.000000048 7 1 0.000000003 -0.000000007 -0.000000002 8 1 -0.000000013 -0.000000012 -0.000000016 9 6 -0.000000024 0.000000054 0.000000045 10 1 -0.000000009 0.000000003 0.000000004 11 6 -0.000000051 -0.000000036 0.000000039 12 1 -0.000000007 -0.000000004 -0.000000001 13 1 0.000000017 -0.000000047 -0.000000014 14 1 -0.000000012 0.000000006 0.000000000 15 6 0.000000000 -0.000000065 0.000000050 16 1 -0.000000002 -0.000000005 0.000000000 17 6 0.000000011 -0.000000008 0.000000043 18 1 -0.000000008 0.000000009 0.000000004 19 6 -0.000000002 -0.000000116 0.000000040 20 6 -0.000000128 0.000000193 0.000000100 21 8 0.000000037 0.000000210 -0.000000075 22 8 0.000000067 -0.000000203 -0.000000044 23 8 0.000000086 -0.000000005 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000210 RMS 0.000000058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000172 RMS 0.000000020 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05156 0.00059 0.00156 0.00265 0.00330 Eigenvalues --- 0.00459 0.00578 0.00651 0.00868 0.00991 Eigenvalues --- 0.01156 0.01260 0.01453 0.01513 0.01723 Eigenvalues --- 0.01839 0.01940 0.02204 0.02228 0.02453 Eigenvalues --- 0.02549 0.02810 0.03026 0.03044 0.03357 Eigenvalues --- 0.03567 0.03784 0.04129 0.04206 0.04537 Eigenvalues --- 0.05203 0.05513 0.06169 0.07094 0.08765 Eigenvalues --- 0.10062 0.10813 0.10915 0.11881 0.15784 Eigenvalues --- 0.18914 0.22775 0.24400 0.25822 0.27087 Eigenvalues --- 0.27428 0.29313 0.31536 0.32843 0.33396 Eigenvalues --- 0.33967 0.34569 0.36132 0.36178 0.36376 Eigenvalues --- 0.37084 0.37751 0.46740 0.50409 0.55382 Eigenvalues --- 0.65298 0.87441 0.91323 Eigenvectors required to have negative eigenvalues: R7 R13 R8 D113 R14 1 -0.48784 -0.46199 -0.19074 0.16972 -0.16911 D115 D117 R28 D127 R5 1 -0.14826 -0.14322 0.13783 0.12726 0.11641 RFO step: Lambda0=1.897787483D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R2 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R8 5.34543 0.00000 0.00000 0.00000 0.00000 5.34543 R9 6.36694 0.00000 0.00000 0.00000 0.00000 6.36694 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R12 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R13 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R14 5.34543 0.00000 0.00000 0.00000 0.00000 5.34543 R15 6.36693 0.00000 0.00000 0.00000 0.00000 6.36694 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 5.08908 0.00000 0.00000 0.00001 0.00001 5.08909 R19 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R20 5.21195 0.00000 0.00000 0.00001 0.00001 5.21196 R21 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R23 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R24 5.58013 0.00000 0.00000 0.00001 0.00001 5.58014 R25 5.87030 0.00000 0.00000 0.00001 0.00001 5.87031 R26 5.87031 0.00000 0.00000 -0.00001 -0.00001 5.87031 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R29 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R32 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R33 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R34 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R35 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A3 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A4 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A5 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A6 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A7 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A8 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A9 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A10 1.38616 0.00000 0.00000 0.00000 0.00000 1.38616 A11 1.41926 0.00000 0.00000 0.00000 0.00000 1.41926 A12 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A13 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A14 2.15571 0.00000 0.00000 0.00000 0.00000 2.15571 A15 2.43936 0.00000 0.00000 0.00000 0.00000 2.43936 A16 1.70263 0.00000 0.00000 0.00000 0.00000 1.70264 A17 1.49103 0.00000 0.00000 0.00000 0.00000 1.49103 A18 0.83686 0.00000 0.00000 0.00000 0.00000 0.83686 A19 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A20 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A21 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A22 1.38616 0.00000 0.00000 0.00000 0.00000 1.38616 A23 1.41926 0.00000 0.00000 0.00000 0.00000 1.41926 A24 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A25 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A26 2.15571 0.00000 0.00000 0.00000 0.00000 2.15571 A27 2.43936 0.00000 0.00000 0.00000 0.00000 2.43936 A28 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A29 0.83686 0.00000 0.00000 0.00000 0.00000 0.83686 A30 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A31 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A32 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A33 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A34 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A35 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A36 2.19533 0.00000 0.00000 0.00000 0.00000 2.19533 A37 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A38 1.95541 0.00000 0.00000 0.00000 0.00000 1.95541 A39 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A40 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A41 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A42 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A43 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A44 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A45 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A46 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A47 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A48 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A49 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A50 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A51 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A52 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A53 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A54 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A55 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 A56 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A57 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A58 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A59 0.83271 0.00000 0.00000 0.00000 0.00000 0.83271 A60 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 A61 0.94466 0.00000 0.00000 0.00000 0.00000 0.94466 A62 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A63 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A64 1.04914 0.00000 0.00000 0.00000 0.00000 1.04914 A65 2.39850 0.00000 0.00000 0.00000 0.00000 2.39850 A66 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A67 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A68 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A69 0.69288 0.00000 0.00000 0.00000 0.00000 0.69288 A70 0.87639 0.00000 0.00000 0.00000 0.00000 0.87639 A71 1.11327 0.00000 0.00000 0.00000 0.00000 1.11327 A72 1.24597 0.00000 0.00000 0.00000 0.00000 1.24597 A73 1.76086 0.00000 0.00000 0.00000 0.00000 1.76086 A74 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D2 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D3 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D4 1.56748 0.00000 0.00000 0.00000 0.00000 1.56748 D5 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 D6 1.53274 0.00000 0.00000 0.00000 0.00000 1.53274 D7 -1.21991 0.00000 0.00000 0.00000 0.00000 -1.21990 D8 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D9 -2.60912 0.00000 0.00000 0.00000 0.00000 -2.60911 D10 -2.24916 0.00000 0.00000 0.00000 0.00000 -2.24915 D11 -2.73730 0.00000 0.00000 0.00000 0.00000 -2.73730 D12 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D13 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D14 -0.59597 0.00000 0.00000 0.00000 0.00000 -0.59597 D15 -0.23601 0.00000 0.00000 0.00000 0.00000 -0.23601 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D18 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D19 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D22 2.16554 0.00000 0.00000 0.00000 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0.00000 0.00000 1.03615 D42 0.92057 0.00000 0.00000 0.00000 0.00000 0.92058 D43 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D44 1.77969 0.00000 0.00000 0.00000 0.00000 1.77969 D45 -2.27188 0.00000 0.00000 0.00000 0.00000 -2.27188 D46 -0.66897 0.00000 0.00000 0.00000 0.00000 -0.66897 D47 1.40333 0.00000 0.00000 0.00001 0.00001 1.40333 D48 -2.71778 0.00000 0.00000 0.00000 0.00000 -2.71778 D49 0.14385 0.00000 0.00000 0.00000 0.00000 0.14384 D50 2.35233 0.00000 0.00000 0.00000 0.00000 2.35233 D51 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 D52 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D53 -1.53275 0.00000 0.00000 0.00000 0.00000 -1.53274 D54 2.73729 0.00000 0.00000 0.00000 0.00000 2.73730 D55 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D56 1.21990 0.00000 0.00000 0.00000 0.00000 1.21990 D57 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D58 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D59 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D60 1.01164 0.00000 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0.46761 0.00000 0.00000 0.00000 0.00000 0.46761 D99 0.93962 0.00000 0.00000 0.00000 0.00000 0.93963 D100 0.07005 0.00000 0.00000 0.00001 0.00001 0.07006 D101 2.42380 0.00000 0.00000 0.00001 0.00001 2.42381 D102 -0.32451 0.00000 0.00000 0.00000 0.00000 -0.32450 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D105 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D106 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D107 -2.74017 0.00000 0.00000 0.00000 0.00000 -2.74017 D108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D109 -1.79215 0.00000 0.00000 0.00000 0.00000 -1.79216 D110 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D111 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D113 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D114 -1.85305 0.00000 0.00000 0.00000 0.00000 -1.85306 D115 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D117 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D118 2.68158 0.00000 0.00000 0.00000 0.00000 2.68159 D119 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D120 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D121 -1.56092 0.00000 0.00000 0.00000 0.00000 -1.56092 D122 -2.35624 0.00000 0.00000 0.00000 0.00000 -2.35624 D123 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D124 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D125 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D126 1.25529 0.00000 0.00000 0.00000 0.00000 1.25528 D127 0.45708 0.00000 0.00000 0.00000 0.00000 0.45709 D128 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D129 -1.61586 0.00000 0.00000 0.00000 0.00000 -1.61587 D130 -0.67223 0.00000 0.00000 0.00000 0.00000 -0.67223 D131 1.52880 0.00000 0.00000 0.00000 0.00000 1.52880 D132 2.47244 0.00000 0.00000 0.00000 0.00000 2.47244 D133 0.15515 0.00000 0.00000 0.00000 0.00000 0.15514 D134 -0.94358 0.00000 0.00000 0.00000 0.00000 -0.94358 D135 1.08260 0.00000 0.00000 0.00000 0.00000 1.08260 D136 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D137 -2.06130 0.00000 0.00000 0.00000 0.00000 -2.06130 D138 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D139 0.94359 0.00000 0.00000 0.00000 0.00000 0.94358 D140 1.17173 0.00000 0.00000 0.00000 0.00000 1.17173 D141 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D142 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.854653D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,6) 1.124 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,19) 2.8287 -DE/DX = 0.0 ! ! R9 R(2,21) 3.3692 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R11 R(3,11) 1.3944 -DE/DX = 0.0 ! ! R12 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R13 R(3,17) 2.1704 -DE/DX = 0.0 ! ! R14 R(3,20) 2.8287 -DE/DX = 0.0 ! ! R15 R(3,22) 3.3692 -DE/DX = 0.0 ! ! R16 R(4,7) 1.1262 -DE/DX = 0.0 ! ! R17 R(4,8) 1.124 -DE/DX = 0.0 ! ! R18 R(6,21) 2.693 -DE/DX = 0.0 ! ! R19 R(8,20) 2.4162 -DE/DX = 0.0 ! ! R20 R(8,23) 2.758 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0995 -DE/DX = 0.0 ! ! R22 R(9,11) 1.3968 -DE/DX = 0.0 ! ! R23 R(11,12) 1.0995 -DE/DX = 0.0 ! ! R24 R(13,20) 2.9529 -DE/DX = 0.0 ! ! R25 R(13,22) 3.1064 -DE/DX = 0.0 ! ! R26 R(14,21) 3.1064 -DE/DX = 0.0 ! ! R27 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R28 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R29 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R30 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R31 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R32 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R33 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R34 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R35 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5175 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.3148 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.246 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1564 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0255 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2855 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.6948 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8572 -DE/DX = 0.0 ! ! A9 A(1,2,15) 99.7998 -DE/DX = 0.0 ! ! A10 A(1,2,19) 79.4209 -DE/DX = 0.0 ! ! A11 A(1,2,21) 81.3174 -DE/DX = 0.0 ! ! A12 A(9,2,14) 120.4823 -DE/DX = 0.0 ! ! A13 A(9,2,15) 92.7346 -DE/DX = 0.0 ! ! A14 A(9,2,19) 123.5131 -DE/DX = 0.0 ! ! A15 A(9,2,21) 139.765 -DE/DX = 0.0 ! ! A16 A(14,2,15) 97.5538 -DE/DX = 0.0 ! ! A17 A(14,2,19) 85.4299 -DE/DX = 0.0 ! ! A18 A(15,2,21) 47.9483 -DE/DX = 0.0 ! ! A19 A(4,3,11) 119.6948 -DE/DX = 0.0 ! ! A20 A(4,3,13) 115.8572 -DE/DX = 0.0 ! ! A21 A(4,3,17) 99.7999 -DE/DX = 0.0 ! ! A22 A(4,3,20) 79.421 -DE/DX = 0.0 ! ! A23 A(4,3,22) 81.3177 -DE/DX = 0.0 ! ! A24 A(11,3,13) 120.4823 -DE/DX = 0.0 ! ! A25 A(11,3,17) 92.7345 -DE/DX = 0.0 ! ! A26 A(11,3,20) 123.5131 -DE/DX = 0.0 ! ! A27 A(11,3,22) 139.7649 -DE/DX = 0.0 ! ! A28 A(13,3,17) 97.5538 -DE/DX = 0.0 ! ! A29 A(17,3,22) 47.9483 -DE/DX = 0.0 ! ! A30 A(1,4,3) 113.5175 -DE/DX = 0.0 ! ! A31 A(1,4,7) 109.1564 -DE/DX = 0.0 ! ! A32 A(1,4,8) 110.0255 -DE/DX = 0.0 ! ! A33 A(3,4,7) 107.3148 -DE/DX = 0.0 ! ! A34 A(3,4,8) 110.246 -DE/DX = 0.0 ! ! A35 A(7,4,8) 106.2854 -DE/DX = 0.0 ! ! A36 A(1,6,21) 125.7834 -DE/DX = 0.0 ! ! A37 A(4,8,20) 106.8211 -DE/DX = 0.0 ! ! A38 A(4,8,23) 112.0368 -DE/DX = 0.0 ! ! A39 A(2,9,10) 120.7678 -DE/DX = 0.0 ! ! A40 A(2,9,11) 118.1163 -DE/DX = 0.0 ! ! A41 A(10,9,11) 120.3949 -DE/DX = 0.0 ! ! A42 A(3,11,9) 118.1163 -DE/DX = 0.0 ! ! A43 A(3,11,12) 120.7678 -DE/DX = 0.0 ! ! A44 A(9,11,12) 120.3949 -DE/DX = 0.0 ! ! A45 A(2,15,16) 89.6235 -DE/DX = 0.0 ! ! A46 A(2,15,17) 107.4389 -DE/DX = 0.0 ! ! A47 A(16,15,17) 125.9808 -DE/DX = 0.0 ! ! A48 A(16,15,19) 120.4101 -DE/DX = 0.0 ! ! A49 A(17,15,19) 106.9862 -DE/DX = 0.0 ! ! A50 A(3,17,15) 107.4389 -DE/DX = 0.0 ! ! A51 A(3,17,18) 89.6236 -DE/DX = 0.0 ! ! A52 A(15,17,18) 125.9808 -DE/DX = 0.0 ! ! A53 A(15,17,20) 106.9862 -DE/DX = 0.0 ! ! A54 A(18,17,20) 120.4102 -DE/DX = 0.0 ! ! A55 A(2,19,23) 118.0999 -DE/DX = 0.0 ! ! A56 A(15,19,21) 134.8497 -DE/DX = 0.0 ! ! A57 A(15,19,23) 109.0508 -DE/DX = 0.0 ! ! A58 A(21,19,23) 116.0992 -DE/DX = 0.0 ! ! A59 A(3,20,8) 47.7107 -DE/DX = 0.0 ! ! A60 A(3,20,23) 118.0997 -DE/DX = 0.0 ! ! A61 A(8,20,13) 54.1249 -DE/DX = 0.0 ! ! A62 A(8,20,17) 92.3481 -DE/DX = 0.0 ! ! A63 A(8,20,22) 89.2665 -DE/DX = 0.0 ! ! A64 A(13,20,17) 60.1112 -DE/DX = 0.0 ! ! A65 A(13,20,23) 137.4239 -DE/DX = 0.0 ! ! A66 A(17,20,22) 134.8497 -DE/DX = 0.0 ! ! A67 A(17,20,23) 109.0509 -DE/DX = 0.0 ! ! A68 A(22,20,23) 116.0993 -DE/DX = 0.0 ! ! A69 A(2,21,6) 39.6991 -DE/DX = 0.0 ! ! A70 A(6,21,14) 50.2132 -DE/DX = 0.0 ! ! A71 A(6,21,19) 63.7857 -DE/DX = 0.0 ! ! A72 A(14,21,19) 71.3886 -DE/DX = 0.0 ! ! A73 A(8,23,19) 100.8898 -DE/DX = 0.0 ! ! A74 A(19,23,20) 107.9172 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.8792 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.4056 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 65.9933 -DE/DX = 0.0 ! ! D4 D(4,1,2,19) 89.8098 -DE/DX = 0.0 ! ! D5 D(4,1,2,21) 110.4339 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 87.8197 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -69.8955 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) -173.3078 -DE/DX = 0.0 ! ! D9 D(5,1,2,19) -149.4913 -DE/DX = 0.0 ! ! D10 D(5,1,2,21) -128.8672 -DE/DX = 0.0 ! ! D11 D(6,1,2,9) -156.8356 -DE/DX = 0.0 ! ! D12 D(6,1,2,14) 45.4492 -DE/DX = 0.0 ! ! D13 D(6,1,2,15) -57.9631 -DE/DX = 0.0 ! ! D14 D(6,1,2,19) -34.1466 -DE/DX = 0.0 ! ! D15 D(6,1,2,21) -13.5225 -DE/DX = 0.0 ! ! D16 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) 119.6555 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -124.0761 -DE/DX = 0.0 ! ! D19 D(5,1,4,3) -119.6552 -DE/DX = 0.0 ! ! D20 D(5,1,4,7) 0.0002 -DE/DX = 0.0 ! ! D21 D(5,1,4,8) 116.2686 -DE/DX = 0.0 ! ! D22 D(6,1,4,3) 124.0764 -DE/DX = 0.0 ! ! D23 D(6,1,4,7) -116.2682 -DE/DX = 0.0 ! ! D24 D(6,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D25 D(2,1,6,21) 20.8842 -DE/DX = 0.0 ! ! D26 D(4,1,6,21) -105.0678 -DE/DX = 0.0 ! ! D27 D(5,1,6,21) 136.8756 -DE/DX = 0.0 ! ! D28 D(1,2,9,10) -155.3313 -DE/DX = 0.0 ! ! D29 D(1,2,9,11) 34.3591 -DE/DX = 0.0 ! ! D30 D(14,2,9,10) 1.3419 -DE/DX = 0.0 ! ! D31 D(14,2,9,11) -168.9678 -DE/DX = 0.0 ! ! D32 D(15,2,9,10) 101.7599 -DE/DX = 0.0 ! ! D33 D(15,2,9,11) -68.5497 -DE/DX = 0.0 ! ! D34 D(19,2,9,10) 107.5368 -DE/DX = 0.0 ! ! D35 D(19,2,9,11) -62.7728 -DE/DX = 0.0 ! ! D36 D(21,2,9,10) 90.781 -DE/DX = 0.0 ! ! D37 D(21,2,9,11) -79.5286 -DE/DX = 0.0 ! ! D38 D(1,2,15,16) 170.7382 -DE/DX = 0.0 ! ! D39 D(1,2,15,17) -61.3994 -DE/DX = 0.0 ! ! D40 D(9,2,15,16) -68.4955 -DE/DX = 0.0 ! ! D41 D(9,2,15,17) 59.367 -DE/DX = 0.0 ! ! D42 D(14,2,15,16) 52.7449 -DE/DX = 0.0 ! ! D43 D(14,2,15,17) -179.3926 -DE/DX = 0.0 ! ! D44 D(21,2,15,16) 101.9685 -DE/DX = 0.0 ! ! D45 D(21,2,15,17) -130.169 -DE/DX = 0.0 ! ! D46 D(1,2,19,23) -38.3293 -DE/DX = 0.0 ! ! D47 D(9,2,19,23) 80.4048 -DE/DX = 0.0 ! ! D48 D(14,2,19,23) -155.7174 -DE/DX = 0.0 ! ! D49 D(1,2,21,6) 8.2417 -DE/DX = 0.0 ! ! D50 D(9,2,21,6) 134.7785 -DE/DX = 0.0 ! ! D51 D(15,2,21,6) 119.9345 -DE/DX = 0.0 ! ! D52 D(11,3,4,1) 32.879 -DE/DX = 0.0 ! ! D53 D(11,3,4,7) -87.8199 -DE/DX = 0.0 ! ! D54 D(11,3,4,8) 156.8354 -DE/DX = 0.0 ! ! D55 D(13,3,4,1) -169.4058 -DE/DX = 0.0 ! ! D56 D(13,3,4,7) 69.8953 -DE/DX = 0.0 ! ! D57 D(13,3,4,8) -45.4494 -DE/DX = 0.0 ! ! D58 D(17,3,4,1) -65.9934 -DE/DX = 0.0 ! ! D59 D(17,3,4,7) 173.3077 -DE/DX = 0.0 ! ! D60 D(17,3,4,8) 57.963 -DE/DX = 0.0 ! ! D61 D(20,3,4,1) -89.8101 -DE/DX = 0.0 ! ! D62 D(20,3,4,7) 149.491 -DE/DX = 0.0 ! ! D63 D(20,3,4,8) 34.1463 -DE/DX = 0.0 ! ! D64 D(22,3,4,1) -110.4342 -DE/DX = 0.0 ! ! D65 D(22,3,4,7) 128.8669 -DE/DX = 0.0 ! ! D66 D(22,3,4,8) 13.5222 -DE/DX = 0.0 ! ! D67 D(4,3,11,9) -34.359 -DE/DX = 0.0 ! ! D68 D(4,3,11,12) 155.3314 -DE/DX = 0.0 ! ! D69 D(13,3,11,9) 168.9677 -DE/DX = 0.0 ! ! D70 D(13,3,11,12) -1.3419 -DE/DX = 0.0 ! ! D71 D(17,3,11,9) 68.5497 -DE/DX = 0.0 ! ! D72 D(17,3,11,12) -101.7599 -DE/DX = 0.0 ! ! D73 D(20,3,11,9) 62.773 -DE/DX = 0.0 ! ! D74 D(20,3,11,12) -107.5366 -DE/DX = 0.0 ! ! D75 D(22,3,11,9) 79.529 -DE/DX = 0.0 ! ! D76 D(22,3,11,12) -90.7806 -DE/DX = 0.0 ! ! D77 D(4,3,17,15) 61.399 -DE/DX = 0.0 ! ! D78 D(4,3,17,18) -170.7385 -DE/DX = 0.0 ! ! D79 D(11,3,17,15) -59.3674 -DE/DX = 0.0 ! ! D80 D(11,3,17,18) 68.4951 -DE/DX = 0.0 ! ! D81 D(13,3,17,15) 179.3922 -DE/DX = 0.0 ! ! D82 D(13,3,17,18) -52.7453 -DE/DX = 0.0 ! ! D83 D(22,3,17,15) 130.169 -DE/DX = 0.0 ! ! D84 D(22,3,17,18) -101.9685 -DE/DX = 0.0 ! ! D85 D(4,3,20,8) -19.3397 -DE/DX = 0.0 ! ! D86 D(4,3,20,23) 38.3288 -DE/DX = 0.0 ! ! D87 D(11,3,20,8) -138.0739 -DE/DX = 0.0 ! ! D88 D(11,3,20,23) -80.4055 -DE/DX = 0.0 ! ! D89 D(1,4,8,20) 83.5115 -DE/DX = 0.0 ! ! D90 D(1,4,8,23) 51.3465 -DE/DX = 0.0 ! ! D91 D(3,4,8,20) -42.4405 -DE/DX = 0.0 ! ! D92 D(3,4,8,23) -74.6055 -DE/DX = 0.0 ! ! D93 D(7,4,8,20) -158.432 -DE/DX = 0.0 ! ! D94 D(7,4,8,23) 169.403 -DE/DX = 0.0 ! ! D95 D(1,6,21,2) -13.3866 -DE/DX = 0.0 ! ! D96 D(1,6,21,14) -36.0654 -DE/DX = 0.0 ! ! D97 D(1,6,21,19) 50.902 -DE/DX = 0.0 ! ! D98 D(4,8,20,3) 26.792 -DE/DX = 0.0 ! ! D99 D(4,8,20,13) 53.8365 -DE/DX = 0.0 ! ! D100 D(4,8,20,17) 4.0138 -DE/DX = 0.0 ! ! D101 D(4,8,20,22) 138.8737 -DE/DX = 0.0 ! ! D102 D(4,8,23,19) -18.5928 -DE/DX = 0.0 ! ! D103 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D104 D(2,9,11,12) 170.3472 -DE/DX = 0.0 ! ! D105 D(10,9,11,3) -170.3471 -DE/DX = 0.0 ! ! D106 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D107 D(3,13,20,22) -157.0004 -DE/DX = 0.0 ! ! D108 D(2,15,17,3) 0.0002 -DE/DX = 0.0 ! ! D109 D(2,15,17,18) -102.6828 -DE/DX = 0.0 ! ! D110 D(2,15,17,20) 106.1725 -DE/DX = 0.0 ! ! D111 D(16,15,17,3) 102.6832 -DE/DX = 0.0 ! ! D112 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D113 D(16,15,17,20) -151.1446 -DE/DX = 0.0 ! ! D114 D(19,15,17,3) -106.1722 -DE/DX = 0.0 ! ! D115 D(19,15,17,18) 151.1448 -DE/DX = 0.0 ! ! D116 D(19,15,17,20) 0.0001 -DE/DX = 0.0 ! ! D117 D(16,15,19,21) -26.1892 -DE/DX = 0.0 ! ! D118 D(16,15,19,23) 153.6435 -DE/DX = 0.0 ! ! D119 D(17,15,19,21) -179.2641 -DE/DX = 0.0 ! ! D120 D(17,15,19,23) 0.5685 -DE/DX = 0.0 ! ! D121 D(15,17,20,8) -89.4342 -DE/DX = 0.0 ! ! D122 D(15,17,20,13) -135.0024 -DE/DX = 0.0 ! ! D123 D(15,17,20,22) 179.264 -DE/DX = 0.0 ! ! D124 D(15,17,20,23) -0.5687 -DE/DX = 0.0 ! ! D125 D(18,17,20,8) 117.4908 -DE/DX = 0.0 ! ! D126 D(18,17,20,13) 71.9226 -DE/DX = 0.0 ! ! D127 D(18,17,20,22) 26.189 -DE/DX = 0.0 ! ! D128 D(18,17,20,23) -153.6437 -DE/DX = 0.0 ! ! D129 D(15,19,21,6) -92.5822 -DE/DX = 0.0 ! ! D130 D(15,19,21,14) -38.5157 -DE/DX = 0.0 ! ! D131 D(23,19,21,6) 87.5939 -DE/DX = 0.0 ! ! D132 D(23,19,21,14) 141.6604 -DE/DX = 0.0 ! ! D133 D(2,19,23,8) 8.8893 -DE/DX = 0.0 ! ! D134 D(2,19,23,20) -54.0634 -DE/DX = 0.0 ! ! D135 D(15,19,23,8) 62.0284 -DE/DX = 0.0 ! ! D136 D(15,19,23,20) -0.9242 -DE/DX = 0.0 ! ! D137 D(21,19,23,8) -118.1037 -DE/DX = 0.0 ! ! D138 D(21,19,23,20) 178.9437 -DE/DX = 0.0 ! ! D139 D(3,20,23,19) 54.0635 -DE/DX = 0.0 ! ! D140 D(13,20,23,19) 67.1354 -DE/DX = 0.0 ! ! D141 D(17,20,23,19) 0.9243 -DE/DX = 0.0 ! ! D142 D(22,20,23,19) -178.9436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050505 -0.240123 -0.303019 2 6 0 -1.641025 -0.617824 -0.603189 3 6 0 -2.105715 2.047808 -0.770454 4 6 0 -3.311403 1.256487 -0.396928 5 1 0 -3.706511 -0.776848 -1.044527 6 1 0 -3.347004 -0.619538 0.712633 7 1 0 -4.094099 1.446492 -1.184034 8 1 0 -3.739852 1.634004 0.571230 9 6 0 -0.912132 0.119012 -1.535966 10 1 0 -0.064314 -0.332520 -2.070938 11 6 0 -1.151550 1.492399 -1.622144 12 1 0 -0.494439 2.134835 -2.225762 13 1 0 -2.199790 3.141776 -0.673835 14 1 0 -1.362859 -1.659168 -0.372581 15 6 0 -0.640468 0.323548 1.077085 16 1 0 0.286237 -0.185064 0.800934 17 6 0 -0.882170 1.710062 0.990081 18 1 0 -0.175518 2.463778 0.634716 19 6 0 -1.482074 -0.195535 2.189274 20 6 0 -1.872816 2.045955 2.048621 21 8 0 -1.656035 -1.291261 2.698026 22 8 0 -2.416657 3.072045 2.424229 23 8 0 -2.221097 0.869588 2.742831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.519077 2.710998 0.000000 4 C 1.522081 2.519077 1.489763 0.000000 5 H 1.126166 2.118089 3.258273 2.170241 0.000000 6 H 1.124018 2.154473 3.294705 2.179877 1.800446 7 H 2.170241 3.258275 2.118089 1.126166 2.261179 8 H 2.179877 3.294703 2.154473 1.124018 2.902411 9 C 2.494349 1.394376 2.393930 2.889249 2.975337 10 H 3.471515 2.172948 3.394781 3.983823 3.810058 11 C 2.889249 2.393930 1.394376 2.494349 3.465682 12 H 3.983822 3.394781 2.172948 3.471515 4.493397 13 H 3.506916 3.801553 1.102249 2.206054 4.214645 14 H 2.206054 1.102249 3.801553 3.506916 2.592817 15 C 2.833848 2.170396 2.921203 3.190139 3.887510 16 H 3.515053 2.423465 3.629933 4.056595 4.438240 17 C 3.190143 2.921203 2.170396 2.833849 4.277997 18 H 4.056597 3.629930 2.423467 3.515055 5.078328 19 C 2.945080 2.828682 3.765834 3.484718 3.967810 20 C 3.484726 3.765839 2.828679 2.945081 4.571457 21 O 3.472134 3.369238 4.835488 4.337050 4.298346 22 O 4.337062 4.835494 3.369236 3.472139 5.339473 23 O 3.346129 3.707388 3.707383 3.346124 4.388768 6 7 8 9 10 6 H 0.000000 7 H 2.902409 0.000000 8 H 2.291894 1.800445 0.000000 9 C 3.395623 3.465685 3.838161 0.000000 10 H 4.313549 4.493401 4.935367 1.099487 0.000000 11 C 3.838162 2.975339 3.395622 1.396761 2.171136 12 H 4.935369 3.810061 4.313548 2.171136 2.509347 13 H 4.169638 2.592816 2.489047 3.396827 4.310788 14 H 2.489046 4.214647 4.169635 2.172220 2.516074 15 C 2.889217 4.277994 3.402848 2.635085 3.266868 16 H 3.660193 5.078329 4.423932 2.643795 2.896943 17 C 3.402855 3.887510 2.889217 2.985507 3.769730 18 H 4.423938 4.438243 3.660196 3.279083 3.892584 19 C 2.416240 4.571449 3.326086 3.781691 4.492017 20 C 3.326101 3.967809 2.416239 4.181541 5.089065 21 O 2.693023 5.339461 4.174055 4.524262 5.118181 22 O 4.174074 4.298348 2.693031 5.164024 6.109919 23 O 2.758055 4.388761 2.758043 4.537053 5.410096 11 12 13 14 15 11 C 0.000000 12 H 1.099487 0.000000 13 H 2.172220 2.516074 0.000000 14 H 3.396827 4.310788 4.882650 0.000000 15 C 2.985508 3.769733 3.666009 2.560184 0.000000 16 H 3.279089 3.892592 4.407169 2.503925 1.092578 17 C 2.635083 3.266866 2.560185 3.666009 1.410111 18 H 2.643791 2.896938 2.503930 4.407165 2.234380 19 C 4.181541 5.089066 4.455352 2.952886 1.488191 20 C 3.781688 4.492012 2.952880 4.455357 2.330075 21 O 5.164024 6.109921 5.596154 3.106435 2.503285 22 O 4.524259 5.118174 3.106428 5.596161 3.538910 23 O 4.537051 5.410093 4.103279 4.103287 2.360351 16 17 18 19 20 16 H 0.000000 17 C 2.234380 0.000000 18 H 2.693920 1.092578 0.000000 19 C 2.248226 2.330075 3.345995 0.000000 20 C 3.345994 1.488190 2.248226 2.279637 0.000000 21 O 2.931732 3.538910 4.533155 1.220535 3.406719 22 O 4.533154 2.503284 2.931732 3.406719 1.220535 23 O 3.342151 2.360350 3.342152 1.409634 1.409634 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 O 2.233958 2.233958 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 -0.965842 0.761045 -1.438910 2 6 0 -1.370635 1.355497 -0.134240 3 6 0 -1.370627 -1.355500 -0.134251 4 6 0 -0.965835 -0.761035 -1.438916 5 1 0 -1.692815 1.130594 -2.215566 6 1 0 0.044936 1.145958 -1.744832 7 1 0 -1.692803 -1.130585 -2.215576 8 1 0 0.044947 -1.145936 -1.744838 9 6 0 -2.306624 0.698372 0.663505 10 1 0 -2.915037 1.254660 1.391001 11 6 0 -2.306620 -0.698388 0.663499 12 1 0 -2.915029 -1.254686 1.390990 13 1 0 -1.211784 -2.441326 -0.030794 14 1 0 -1.211800 2.441323 -0.030774 15 6 0 0.292077 0.705054 1.099830 16 1 0 -0.066122 1.346957 1.908150 17 6 0 0.292079 -0.705057 1.099828 18 1 0 -0.066120 -1.346963 1.908145 19 6 0 1.425082 1.139820 0.238441 20 6 0 1.425086 -1.139817 0.238440 21 8 0 1.885925 2.218783 -0.097963 22 8 0 1.885933 -2.218778 -0.097964 23 8 0 2.077238 0.000003 -0.273981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200796 0.8808634 0.6754181 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080715 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148966 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.861887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264536 Mulliken atomic charges: 1 1 C -0.151514 2 C -0.080715 3 C -0.080715 4 C -0.151514 5 H 0.102900 6 H 0.107496 7 H 0.102900 8 H 0.107496 9 C -0.148966 10 H 0.140077 11 C -0.148966 12 H 0.140077 13 H 0.138113 14 H 0.138113 15 C -0.205188 16 H 0.170622 17 C -0.205188 18 H 0.170622 19 C 0.322702 20 C 0.322702 21 O -0.263258 22 O -0.263258 23 O -0.264536 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058882 2 C 0.057398 3 C 0.057398 4 C 0.058882 9 C -0.008889 11 C -0.008889 15 C -0.034566 17 C -0.034566 19 C 0.322702 20 C 0.322702 21 O -0.263258 22 O -0.263258 23 O -0.264536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063175 2 C -0.119444 3 C -0.119444 4 C -0.063176 5 H 0.058142 6 H 0.057113 7 H 0.058142 8 H 0.057113 9 C -0.157084 10 H 0.140653 11 C -0.157084 12 H 0.140653 13 H 0.098365 14 H 0.098365 15 C -0.136067 16 H 0.094450 17 C -0.136068 18 H 0.094450 19 C 1.154993 20 C 1.154993 21 O -0.718154 22 O -0.718154 23 O -0.819597 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052079 2 C -0.021080 3 C -0.021080 4 C 0.052079 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.016432 10 H 0.000000 11 C -0.016431 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041618 16 H 0.000000 17 C -0.041618 18 H 0.000000 19 C 1.154993 20 C 1.154993 21 O -0.718154 22 O -0.718154 23 O -0.819597 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= 1.7787 Tot= 5.5639 N-N= 4.705604871325D+02 E-N=-8.432724441123D+02 KE=-4.715048330868D+01 Exact polarizability: 112.809 0.000 122.737 -7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 -8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1932 -1.4023 -1.3150 -0.0047 0.2270 1.0584 Low frequencies --- 2.1867 60.8552 123.8671 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.1932 60.8552 123.8671 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8967 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 5 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 6 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 7 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 8 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 9 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 10 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 11 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 12 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 13 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 17 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2148 167.4993 218.9233 Red. masses -- 8.3667 14.3973 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 5 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 6 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 7 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 8 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 9 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 10 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 11 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 12 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 13 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 16 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 18 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 21 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7603 257.8348 359.4502 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 5 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 6 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 7 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 8 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 9 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 10 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 11 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 12 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 13 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 17 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6283 446.5995 500.8204 Red. masses -- 11.0336 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 2 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 4 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 5 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 6 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 7 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 8 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 9 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 10 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 11 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 12 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 13 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 0.10 0.03 0.08 14 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 15 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 16 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 17 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 18 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 19 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 20 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 21 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 22 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9208 581.9277 601.5121 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4598 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 2 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 3 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 4 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 5 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 6 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 7 1 0.05 -0.05 -0.07 0.01 0.14 0.19 -0.22 0.13 0.24 8 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 9 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 10 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 11 6 0.05 0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 12 1 0.15 0.00 0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 13 1 0.01 0.01 0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 14 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 15 6 0.19 0.14 -0.01 0.06 0.01 0.02 -0.04 -0.01 -0.04 16 1 0.35 0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 17 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.04 18 1 -0.35 0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 19 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 20 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 21 8 -0.18 0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 22 8 0.18 0.10 -0.10 0.02 0.02 0.00 0.02 0.01 0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2426 698.0951 734.5366 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 2 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 5 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 6 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 8 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 9 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 10 1 0.07 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 11 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 12 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 13 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 14 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 15 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 16 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 17 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 18 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 19 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 20 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 21 8 0.05 -0.05 0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 22 8 0.05 0.05 0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 23 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.5547 802.3416 819.7737 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5753 72.0890 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 5 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 6 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 7 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 8 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 9 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 10 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 11 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 12 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 13 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 16 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 18 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5845 891.9308 971.0806 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6385 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 2 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 4 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 5 1 0.14 0.03 -0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 6 1 0.03 0.03 0.11 0.04 -0.08 0.07 0.02 0.02 0.05 7 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 8 1 -0.03 0.03 -0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 9 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 10 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 11 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 12 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 13 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 0.18 -0.01 0.15 14 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 15 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 16 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 17 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 19 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 20 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7602 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 2 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 4 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 5 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 6 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 7 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 8 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 9 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 10 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 11 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 12 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 13 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 14 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 16 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 17 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 18 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1428 1063.8561 1068.9949 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0559 1.9137 19.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 0.03 0.00 -0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 -0.01 0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 0.01 0.02 0.00 4 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 -0.03 0.00 0.02 5 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 -0.03 -0.03 0.02 6 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 0.01 -0.07 -0.14 7 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 0.03 -0.03 -0.02 8 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 -0.01 -0.07 0.14 9 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 0.02 10 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 -0.08 -0.08 0.02 11 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 -0.02 12 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 0.08 -0.08 -0.02 13 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 -0.06 0.00 -0.06 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 0.06 0.00 0.06 15 6 0.00 0.00 -0.04 -0.01 0.01 0.03 -0.08 0.03 0.08 16 1 0.22 0.03 0.04 -0.12 0.17 -0.15 -0.46 -0.38 0.23 17 6 0.00 0.00 0.04 -0.01 -0.01 0.03 0.08 0.03 -0.08 18 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 0.46 -0.38 -0.23 19 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 0.03 -0.05 20 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9803 1099.5857 1101.8409 Red. masses -- 1.1732 5.1425 1.6995 Frc consts -- 0.8303 3.6634 1.2156 IR Inten -- 3.2123 2.8595 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 2 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 5 1 0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 0.17 0.27 6 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 7 1 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 8 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 9 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 10 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 11 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 12 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 13 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 14 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 16 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 17 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 18 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 19 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 20 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 21 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 22 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6181 1167.5002 1182.3578 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2309 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 4 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 5 1 -0.09 0.38 0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 6 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 7 1 -0.09 -0.38 0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 8 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 9 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 10 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 11 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 12 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 13 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.6997 1203.0922 1208.2665 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2512 1.2803 1.7433 IR Inten -- 92.0968 0.8586 162.6503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.04 -0.03 0.01 0.01 0.01 2 6 0.01 0.01 -0.02 0.03 0.09 0.02 0.02 0.01 -0.01 3 6 -0.01 0.01 0.02 0.03 -0.09 0.02 -0.02 0.01 0.01 4 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 5 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 0.01 -0.02 -0.01 6 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 -0.04 0.19 0.07 7 1 0.01 0.04 -0.04 0.07 0.10 -0.15 -0.01 -0.02 0.01 8 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 0.04 0.19 -0.07 9 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 -0.01 -0.01 10 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 -0.10 -0.26 0.09 11 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 -0.01 0.01 12 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 0.10 -0.26 -0.09 13 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 -0.25 0.01 0.42 14 1 0.31 0.01 -0.47 0.11 0.10 -0.22 0.25 0.01 -0.42 15 6 -0.01 0.02 0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 16 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 0.21 0.21 -0.11 17 6 0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 18 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 -0.21 0.21 0.11 19 6 0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 20 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7586 1303.9939 1335.8899 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 5 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 6 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 7 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 8 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 9 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 10 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 11 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 12 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 13 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 14 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 15 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 16 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 17 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5396 1401.5411 1409.4237 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4129 5.3843 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 5 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 6 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 7 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 8 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 9 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 10 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 11 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 12 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 13 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 17 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1975 1442.3964 1470.7319 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 2 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.18 4 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 5 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 6 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 7 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 8 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 9 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 10 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 11 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 12 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 13 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 16 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1335 1665.6959 1691.7640 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 -0.26 -0.13 0.31 3 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 4 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 5 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 6 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 7 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 8 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 9 6 -0.09 0.23 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 10 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 11 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 12 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 13 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 15 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 16 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 17 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 18 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6472 2176.0247 2980.7304 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3483 202.3301 0.0431 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 5 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 6 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 8 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4052 3071.9410 3073.1779 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 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 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 5 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 6 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 7 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 8 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 -- 3165.2080 3166.3754 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6937 4.6756 32.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 3 6 0.01 -0.06 0.00 0.01 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 10 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 11 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 12 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 13 1 -0.10 0.69 -0.07 -0.10 0.68 -0.07 -0.02 0.11 -0.01 14 1 0.10 0.68 0.07 -0.10 -0.68 -0.07 0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5033 3230.5993 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2447 46.3274 82.8253 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 11 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 13 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 -0.23 0.41 0.52 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.01 0.02 -0.02 0.24 0.41 -0.52 -0.23 -0.41 0.52 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1479.199502048.832132672.03570 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165087D-68 -68.782288 -158.377071 Total V=0 0.281763D+17 16.449884 37.877257 Vib (Bot) 0.173525D-82 -82.760638 -190.563411 Vib (Bot) 1 0.339301D+01 0.530585 1.221716 Vib (Bot) 2 0.164831D+01 0.217040 0.499752 Vib (Bot) 3 0.146090D+01 0.164620 0.379051 Vib (Bot) 4 0.120412D+01 0.080670 0.185750 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100996 Vib (Bot) 6 0.837214D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754118D+00 -0.122561 -0.282206 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777858 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114959 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296165D+03 2.471534 5.690917 Vib (V=0) 1 0.392965D+01 0.594354 1.368550 Vib (V=0) 2 0.222248D+01 0.346838 0.798624 Vib (V=0) 3 0.204409D+01 0.310501 0.714954 Vib (V=0) 4 0.180380D+01 0.256190 0.589898 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000020 -0.000000022 0.000000039 2 6 0.000000011 -0.000000033 -0.000000051 3 6 0.000000077 0.000000074 -0.000000064 4 6 -0.000000013 -0.000000004 -0.000000018 5 1 -0.000000007 0.000000008 0.000000010 6 1 -0.000000013 0.000000010 -0.000000048 7 1 0.000000003 -0.000000007 -0.000000002 8 1 -0.000000013 -0.000000012 -0.000000016 9 6 -0.000000024 0.000000054 0.000000045 10 1 -0.000000009 0.000000003 0.000000004 11 6 -0.000000051 -0.000000036 0.000000039 12 1 -0.000000007 -0.000000004 -0.000000001 13 1 0.000000017 -0.000000047 -0.000000014 14 1 -0.000000012 0.000000006 0.000000000 15 6 0.000000000 -0.000000065 0.000000050 16 1 -0.000000002 -0.000000005 0.000000000 17 6 0.000000011 -0.000000008 0.000000043 18 1 -0.000000008 0.000000009 0.000000004 19 6 -0.000000002 -0.000000116 0.000000040 20 6 -0.000000128 0.000000193 0.000000100 21 8 0.000000037 0.000000210 -0.000000075 22 8 0.000000067 -0.000000203 -0.000000044 23 8 0.000000086 -0.000000005 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000210 RMS 0.000000058 1|1|UNPC-CHWS-LAP82|Freq|RAM1|ZDO|C10H10O3|RG2010|14-Mar-2013|0||# opt =(calcall,ts,noeigen) am1||AM1_TS||0,1|C,-3.0505054178,-0.2401231457,- 0.3030193226|C,-1.641025102,-0.6178243261,-0.6031888338|C,-2.105714908 9,2.0478075533,-0.7704542091|C,-3.3114034471,1.2564872219,-0.396927896 7|H,-3.7065107445,-0.7768479154,-1.0445274993|H,-3.3470042213,-0.61953 81556,0.7126329702|H,-4.0940989314,1.4464922781,-1.1840344224|H,-3.739 8523783,1.6340041851,0.5712297631|C,-0.9121320941,0.1190118657,-1.5359 657007|H,-0.0643136121,-0.3325203045,-2.0709375705|C,-1.1515499246,1.4 923993021,-1.6221443941|H,-0.4944392167,2.1348351688,-2.2257618711|H,- 2.199790228,3.141775973,-0.6738350556|H,-1.3628592915,-1.6591677384,-0 .3725812876|C,-0.6404676959,0.3235475523,1.0770853996|H,0.2862373338,- 0.1850637002,0.8009342351|C,-0.8821695521,1.710062135,0.9900808869|H,- 0.1755183222,2.4637775627,0.63471609|C,-1.4820736259,-0.1955353265,2.1 892742693|C,-1.8728160863,2.0459551719,2.048620534|O,-1.6560354703,-1. 291260991,2.6980261777|O,-2.4166573557,3.0720453067,2.4242289602|O,-2. 2210965269,0.8695878967,2.7428307174||Version=EM64W-G09RevC.01|State=1 -A|HF=-0.0504199|RMSD=7.523e-009|RMSF=5.837e-008|ZeroPoint=0.1853006|T hermal=0.1953013|Dipole=0.8146544,0.0145206,-2.0317319|DipoleDeriv=-0. 0724967,-0.0596972,0.0318582,-0.0321481,-0.1009466,0.0382915,0.0018637 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:17:52 2013.