Entering Link 1 = C:\G09W\l1.exe PID= 3932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\Diels Alder\3_DIELS_ALDER_TS_ENDO .chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Diels Alder TS (endo) Opt+Freq ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.42601 0.27842 -0.59168 C -2.01683 -0.05577 0.05352 C -2.63212 2.54207 -0.17577 C -3.78543 1.63703 -0.61946 H -4.07678 -0.48727 -0.95928 H -4.74856 1.99609 -0.91669 C -0.37667 0.77653 -1.3358 H 0.61302 0.52503 -1.01615 C -0.95732 2.19946 -1.72345 H -0.3948 3.10797 -1.77893 H -2.86425 3.5852 -0.12193 H -1.85433 -1.10456 0.18967 C -2.10496 2.12173 1.21892 H -1.10702 2.50604 1.25528 H -2.68254 2.52618 2.02372 C -2.12023 0.60941 1.39865 H -1.33574 0.34507 2.07659 H -3.06053 0.28535 1.79325 C -1.37542 1.6551 -3.08688 C -0.7528 0.33365 -2.77227 O 0.02974 1.4575 -3.25301 O -0.26318 -0.54931 -3.52344 O -1.59961 2.22287 -4.18732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5855 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4056 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.305 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5042 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5317 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.306 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5491 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.585 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.5495 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.5265 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4943 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4287 calculate D2E/DX2 analytically ! ! R24 R(19,23) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4514 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.0423 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9742 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.9622 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.1228 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.1636 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 102.0989 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 108.8179 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 115.3561 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 109.2755 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.3467 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 115.2938 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 110.8977 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.644 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.4684 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 107.041 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 111.8923 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0554 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 124.0522 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 113.1554 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 102.1752 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.4294 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 128.53 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 115.7391 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 86.6139 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 103.6097 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 106.8861 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 116.9702 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 125.6159 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 89.9225 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 113.6079 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 104.5085 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 113.0116 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 111.8554 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 110.0064 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.2216 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 106.3294 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4446 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 114.0133 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 104.8489 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 108.2238 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.6748 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 109.6218 calculate D2E/DX2 analytically ! ! A43 A(9,19,20) 90.7555 calculate D2E/DX2 analytically ! ! A44 A(9,19,21) 83.3267 calculate D2E/DX2 analytically ! ! A45 A(9,19,23) 131.9882 calculate D2E/DX2 analytically ! ! A46 A(20,19,23) 131.0973 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 97.8131 calculate D2E/DX2 analytically ! ! A48 A(7,20,19) 92.4968 calculate D2E/DX2 analytically ! ! A49 A(7,20,21) 87.4132 calculate D2E/DX2 analytically ! ! A50 A(7,20,22) 131.2587 calculate D2E/DX2 analytically ! ! A51 A(19,20,22) 131.0665 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 97.8058 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.3136 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 171.0767 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 53.7588 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 113.3371 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -7.2727 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -124.5905 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 7.6439 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -172.4657 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -174.0065 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 5.8839 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -175.2936 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 42.9518 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -47.0839 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -52.0092 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 166.2362 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 76.2005 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 71.1812 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -70.5734 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -160.6091 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -69.8125 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 168.8321 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 48.935 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 47.1636 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -74.1918 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) 165.9111 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.1113 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 48.756 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -71.1411 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 62.3876 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -117.5028 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -176.5973 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.5123 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -54.7682 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 125.3413 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -74.7806 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 150.8194 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 22.206 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 160.5806 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 26.1806 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -102.4329 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 44.0115 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -90.3884 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 140.9981 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.3973 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -83.0086 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 36.9565 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 42.1709 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 161.765 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -78.27 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -76.0631 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 43.531 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 163.4961 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 15.0895 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 137.8454 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -102.7051 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -118.2277 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 4.5282 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 123.9778 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 121.1756 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -116.0685 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 3.381 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,19) 98.2445 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,21) 156.045 calculate D2E/DX2 analytically ! ! D64 D(2,7,20,22) -105.8366 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,19) -135.0799 calculate D2E/DX2 analytically ! ! D66 D(8,7,20,21) -77.2794 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,22) 20.839 calculate D2E/DX2 analytically ! ! D68 D(9,7,20,19) -3.4572 calculate D2E/DX2 analytically ! ! D69 D(9,7,20,21) 54.3433 calculate D2E/DX2 analytically ! ! D70 D(9,7,20,22) 152.4617 calculate D2E/DX2 analytically ! ! D71 D(3,9,19,20) -108.7682 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) -167.9247 calculate D2E/DX2 analytically ! ! D73 D(3,9,19,23) 97.5536 calculate D2E/DX2 analytically ! ! D74 D(7,9,19,20) -3.5004 calculate D2E/DX2 analytically ! ! D75 D(7,9,19,21) -62.6569 calculate D2E/DX2 analytically ! ! D76 D(7,9,19,23) -157.1786 calculate D2E/DX2 analytically ! ! D77 D(10,9,19,20) 125.9157 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,21) 66.7592 calculate D2E/DX2 analytically ! ! D79 D(10,9,19,23) -27.7625 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,2) 26.1427 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,17) 150.9337 calculate D2E/DX2 analytically ! ! D82 D(3,13,16,18) -88.9258 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,2) -90.3004 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,17) 34.4906 calculate D2E/DX2 analytically ! ! D85 D(14,13,16,18) 154.6311 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,2) 149.9503 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,17) -85.2587 calculate D2E/DX2 analytically ! ! D88 D(15,13,16,18) 34.8818 calculate D2E/DX2 analytically ! ! D89 D(9,19,20,7) 3.584 calculate D2E/DX2 analytically ! ! D90 D(9,19,20,22) -152.4099 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,7) 157.6494 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,22) 1.6555 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 -3.426014 0.278416 -0.591680 2 6 0 -2.016826 -0.055774 0.053518 3 6 0 -2.632121 2.542071 -0.175771 4 6 0 -3.785425 1.637033 -0.619456 5 1 0 -4.076780 -0.487268 -0.959281 6 1 0 -4.748559 1.996094 -0.916690 7 6 0 -0.376665 0.776526 -1.335799 8 1 0 0.613021 0.525031 -1.016155 9 6 0 -0.957321 2.199460 -1.723449 10 1 0 -0.394799 3.107970 -1.778929 11 1 0 -2.864253 3.585199 -0.121934 12 1 0 -1.854334 -1.104563 0.189669 13 6 0 -2.104957 2.121730 1.218917 14 1 0 -1.107015 2.506035 1.255281 15 1 0 -2.682543 2.526183 2.023723 16 6 0 -2.120228 0.609413 1.398648 17 1 0 -1.335745 0.345070 2.076592 18 1 0 -3.060531 0.285349 1.793252 19 6 0 -1.375422 1.655104 -3.086883 20 6 0 -0.752795 0.333646 -2.772275 21 8 0 0.029743 1.457501 -3.253010 22 8 0 -0.263181 -0.549305 -3.523438 23 8 0 -1.599612 2.222867 -4.187317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585488 0.000000 3 C 2.434621 2.679544 0.000000 4 C 1.405628 2.538982 1.531685 0.000000 5 H 1.070000 2.335671 3.446422 2.170951 0.000000 6 H 2.192072 3.551595 2.307891 1.070000 2.572973 7 C 3.178106 2.305006 3.090290 3.587933 3.928078 8 H 4.068759 2.897866 3.912242 4.554146 4.798147 9 C 3.326523 3.060432 2.306002 3.087604 4.187300 10 H 4.313259 3.999764 2.809977 3.873548 5.211002 11 H 3.386894 3.742405 1.070000 2.211659 4.330862 12 H 2.234572 1.070000 3.746523 3.449659 2.576898 13 C 2.901941 2.471324 1.549110 2.537424 3.929314 14 H 3.708275 2.972348 2.091687 3.382851 4.762736 15 H 3.527823 3.315326 2.200129 2.998889 4.463530 16 C 2.403339 1.504174 2.544798 2.810984 3.254326 17 H 3.390183 2.171952 3.403020 3.865072 4.174038 18 H 2.412784 2.057270 3.025455 2.858966 3.034162 19 C 3.510874 3.633266 3.292503 3.449151 4.051393 20 C 3.450238 3.120021 3.892408 3.940849 3.874238 21 O 4.518316 4.172718 4.210845 4.639326 5.089877 22 O 4.391336 4.014157 5.135694 5.061560 4.595898 23 O 4.477191 4.832282 4.154572 4.224999 4.888907 6 7 8 9 10 6 H 0.000000 7 C 4.558120 0.000000 8 H 5.560617 1.070000 0.000000 9 C 3.881456 1.584984 2.402072 0.000000 10 H 4.575473 2.373251 2.875604 1.070000 0.000000 11 H 2.589884 3.943375 4.717593 2.849827 3.011907 12 H 4.383451 2.837086 3.193341 3.921890 4.873505 13 C 3.400770 3.364987 3.864246 3.159213 3.589483 14 H 4.270636 3.199735 3.470204 2.998204 3.174272 15 H 3.632554 4.434496 4.909807 4.138169 4.475758 16 C 3.767201 3.247328 3.648155 3.691625 4.395098 17 H 4.830417 3.570771 3.659939 4.245266 4.835705 18 H 3.622137 4.151548 4.630896 4.522665 5.275774 19 C 4.025428 2.199025 3.085269 1.526461 2.187050 20 C 4.708828 1.549542 2.232944 2.150146 2.968462 21 O 5.346087 2.074751 2.492636 1.965796 2.253264 22 O 5.778651 2.560561 2.865030 3.358199 4.054170 23 O 4.545800 3.423252 4.223110 2.546317 2.834663 11 12 13 14 15 11 H 0.000000 12 H 4.807379 0.000000 13 C 2.125124 3.395752 0.000000 14 H 2.479757 3.838025 1.070000 0.000000 15 H 2.399662 4.151144 1.070000 1.753053 0.000000 16 C 3.423601 2.114247 1.523037 2.155071 2.093066 17 H 4.203367 2.435333 2.117503 2.323068 2.563965 18 H 3.820402 2.440951 2.148320 3.006174 2.284147 19 C 3.838335 4.310558 4.392024 4.432890 5.346554 20 C 4.696292 3.472023 4.577685 4.589766 5.615402 21 O 4.765076 4.686786 4.999628 4.766165 6.028473 22 O 5.952304 4.077651 5.745998 5.734397 6.788441 23 O 4.470191 5.504060 5.430743 5.472175 6.312033 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.748924 0.000000 19 C 4.665640 5.327217 5.341493 0.000000 20 C 4.398013 4.883797 5.115859 1.494287 0.000000 21 O 5.194184 5.613085 6.032288 1.428682 1.451386 22 O 5.386852 5.771536 6.065394 2.507404 1.258400 23 O 5.837575 6.544640 6.454105 1.258400 2.507708 21 22 23 21 O 0.000000 22 O 2.046022 0.000000 23 O 2.028180 3.148288 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 1.463205 -0.244413 1.571982 2 6 0 1.407672 -1.282861 0.375189 3 6 0 1.596323 1.302479 -0.303326 4 6 0 1.661050 1.100276 1.213573 5 1 0 1.382320 -0.552317 2.593526 6 1 0 1.834231 1.888428 1.916229 7 6 0 -0.518909 -0.888673 -0.827290 8 1 0 -0.678485 -1.599341 -1.611118 9 6 0 -0.543792 0.693988 -0.909373 10 1 0 -0.796961 1.269119 -1.775415 11 1 0 1.796437 2.297954 -0.640793 12 1 0 1.408322 -2.301822 0.701712 13 6 0 2.596261 0.367651 -1.028561 14 1 0 2.209314 0.280510 -2.022330 15 1 0 3.591238 0.760274 -1.056252 16 6 0 2.691841 -0.993907 -0.352791 17 1 0 2.943200 -1.720103 -1.097343 18 1 0 3.443071 -0.985608 0.409104 19 6 0 -1.609727 0.731795 0.182614 20 6 0 -1.663945 -0.761276 0.208924 21 8 0 -2.384937 0.017103 -0.781439 22 8 0 -2.595085 -1.549380 0.517860 23 8 0 -2.471549 1.596344 0.488209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5549321 0.6146949 0.5633083 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 457.9766007953 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) = 0.473951916602 A.U. after 25 cycles Convg = 0.9462D-08 -V/T = 1.0102 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 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= 69 RMS=1.37D-02 Max=1.03D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.30D-03 Max=3.73D-02 LinEq1: Iter= 2 NonCon= 69 RMS=1.25D-03 Max=1.89D-02 LinEq1: Iter= 3 NonCon= 69 RMS=4.54D-04 Max=6.83D-03 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 66 RMS=3.42D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 44 RMS=7.63D-06 Max=8.07D-05 LinEq1: Iter= 7 NonCon= 10 RMS=1.74D-06 Max=2.21D-05 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-07 Max=5.16D-06 Linear equations converged to 1.000D-06 1.000D-05 after 8 iterations. 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 -- -1.66281 -1.42507 -1.40274 -1.33756 -1.17274 Alpha occ. eigenvalues -- -1.15955 -1.13075 -0.94302 -0.90836 -0.86757 Alpha occ. eigenvalues -- -0.85013 -0.73235 -0.67603 -0.66568 -0.64989 Alpha occ. eigenvalues -- -0.64661 -0.62372 -0.61235 -0.59093 -0.54619 Alpha occ. eigenvalues -- -0.54226 -0.52946 -0.52196 -0.50262 -0.48712 Alpha occ. eigenvalues -- -0.48445 -0.45291 -0.44730 -0.43950 -0.42844 Alpha occ. eigenvalues -- -0.41567 -0.40759 -0.34733 -0.33486 Alpha virt. eigenvalues -- -0.10879 -0.03053 -0.02629 0.03415 0.03776 Alpha virt. eigenvalues -- 0.08217 0.08579 0.10582 0.11261 0.11410 Alpha virt. eigenvalues -- 0.12172 0.12311 0.12468 0.12919 0.13638 Alpha virt. eigenvalues -- 0.14158 0.14790 0.15405 0.15456 0.15866 Alpha virt. eigenvalues -- 0.16318 0.16439 0.16699 0.17107 0.17914 Alpha virt. eigenvalues -- 0.19236 0.19663 0.21996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165564 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.053829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152720 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848759 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.061991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822489 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.043564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832394 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888720 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.153349 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911457 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901402 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.160438 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.908073 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902462 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.802391 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.800089 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.348044 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.209330 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.215552 Mulliken atomic charges: 1 1 C -0.165564 2 C -0.053829 3 C -0.069623 4 C -0.152720 5 H 0.143717 6 H 0.151241 7 C -0.061991 8 H 0.177511 9 C -0.043564 10 H 0.167606 11 H 0.108525 12 H 0.111280 13 C -0.153349 14 H 0.088543 15 H 0.098598 16 C -0.160438 17 H 0.091927 18 H 0.097538 19 C 0.197609 20 C 0.199911 21 O -0.348044 22 O -0.209330 23 O -0.215552 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021847 2 C 0.057451 3 C 0.038902 4 C -0.001479 7 C 0.115520 9 C 0.124041 13 C 0.033792 16 C 0.029027 19 C 0.197609 20 C 0.199911 21 O -0.348044 22 O -0.209330 23 O -0.215552 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.165564 2 C -0.053829 3 C -0.069623 4 C -0.152720 5 H 0.143717 6 H 0.151241 7 C -0.061991 8 H 0.177511 9 C -0.043564 10 H 0.167606 11 H 0.108525 12 H 0.111280 13 C -0.153349 14 H 0.088543 15 H 0.098598 16 C -0.160438 17 H 0.091927 18 H 0.097538 19 C 0.197609 20 C 0.199911 21 O -0.348044 22 O -0.209330 23 O -0.215552 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021847 2 C 0.057451 3 C 0.038902 4 C -0.001479 5 H 0.000000 6 H 0.000000 7 C 0.115520 8 H 0.000000 9 C 0.124041 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.033792 14 H 0.000000 15 H 0.000000 16 C 0.029027 17 H 0.000000 18 H 0.000000 19 C 0.197609 20 C 0.199911 21 O -0.348044 22 O -0.209330 23 O -0.215552 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7796 Y= -0.3364 Z= -1.1171 Tot= 6.8793 N-N= 4.579766007953D+02 E-N=-8.186333883654D+02 KE=-4.648083873940D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.814 8.795 111.841 19.777 -3.508 79.285 Calling FoFJK, ICntrl= 100147 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 0.059764519 0.060729202 0.016024249 2 6 -0.059646476 0.040047719 -0.047700957 3 6 -0.029167804 -0.060554364 -0.004726261 4 6 0.098872511 -0.040338602 0.020375931 5 1 -0.003126148 -0.014332663 -0.004131714 6 1 -0.008547328 0.008626487 -0.007665614 7 6 -0.120664484 0.008599889 0.065299411 8 1 0.006764627 -0.002686257 0.011875309 9 6 -0.075842173 -0.030641476 0.131065546 10 1 0.003267044 0.017278434 0.011072296 11 1 0.003350679 0.023909746 -0.017741914 12 1 0.016044583 -0.021279198 -0.015026749 13 6 -0.006854660 -0.022951650 -0.061182620 14 1 0.035674390 0.011331876 0.006569623 15 1 -0.022023090 0.021418371 0.020404340 16 6 0.029369093 0.031086290 -0.044750189 17 1 0.027026940 -0.012698410 0.020596472 18 1 -0.033099352 -0.010407965 0.021053817 19 6 -0.028161325 0.189015531 -0.084791212 20 6 0.149457772 -0.156613755 0.006124260 21 8 0.093610455 0.009670547 -0.065987588 22 8 -0.053904956 -0.048024137 0.019305639 23 8 -0.082164816 -0.001185612 0.003937926 ------------------------------------------------------------------- Cartesian Forces: Max 0.189015531 RMS 0.054781333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.146711025 RMS 0.024105596 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 --- -0.06437 -0.02386 -0.00399 -0.00077 0.00153 Eigenvalues --- 0.00431 0.00952 0.01048 0.01348 0.01408 Eigenvalues --- 0.01580 0.01831 0.02043 0.02288 0.02471 Eigenvalues --- 0.02819 0.02876 0.03101 0.03300 0.03466 Eigenvalues --- 0.03639 0.03751 0.03920 0.04078 0.04372 Eigenvalues --- 0.04862 0.05581 0.06159 0.06699 0.07361 Eigenvalues --- 0.07444 0.07790 0.08878 0.09387 0.09642 Eigenvalues --- 0.10386 0.11690 0.12652 0.14595 0.15417 Eigenvalues --- 0.19809 0.20712 0.25204 0.26515 0.28858 Eigenvalues --- 0.33962 0.34326 0.37823 0.39363 0.39719 Eigenvalues --- 0.40007 0.40055 0.40182 0.40579 0.40970 Eigenvalues --- 0.41875 0.44625 0.45607 0.45967 0.52825 Eigenvalues --- 0.55608 1.13234 1.16542 Eigenvectors required to have negative eigenvalues: R8 R4 A44 R22 A49 1 0.60704 0.40970 -0.23794 -0.20486 -0.16631 D70 D64 D79 D73 D67 1 -0.15680 -0.15674 0.14823 0.14294 -0.13836 RFO step: Lambda0=1.096356532D-01 Lambda=-1.93728039D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.02786088 RMS(Int)= 0.00069401 Iteration 2 RMS(Cart)= 0.00067325 RMS(Int)= 0.00028702 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00028702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99614 -0.07117 0.00000 -0.09194 -0.09180 2.90433 R2 2.65625 -0.04376 0.00000 0.00796 0.00836 2.66461 R3 2.02201 0.01358 0.00000 0.00857 0.00857 2.03058 R4 4.35583 -0.07230 0.00000 0.12800 0.12797 4.48380 R5 2.02201 0.02138 0.00000 0.00987 0.00987 2.03188 R6 2.84248 -0.00741 0.00000 -0.00274 -0.00275 2.83973 R7 2.89447 -0.06317 0.00000 -0.07175 -0.07153 2.82293 R8 4.35771 -0.07428 0.00000 0.18857 0.18839 4.54610 R9 2.02201 0.02169 0.00000 0.00994 0.00994 2.03195 R10 2.92739 -0.03641 0.00000 -0.02343 -0.02330 2.90410 R11 2.02201 0.01272 0.00000 0.00827 0.00827 2.03028 R12 2.02201 0.01044 0.00000 0.00358 0.00358 2.02559 R13 2.99519 0.00240 0.00000 -0.06953 -0.07039 2.92480 R14 2.92821 0.03538 0.00000 0.00784 0.00779 2.93600 R15 2.02201 0.01581 0.00000 0.00390 0.00390 2.02590 R16 2.88459 0.05516 0.00000 0.02231 0.02237 2.90697 R17 2.02201 0.03757 0.00000 0.01536 0.01536 2.03737 R18 2.02201 0.03533 0.00000 0.01517 0.01517 2.03718 R19 2.87812 -0.01483 0.00000 -0.00342 -0.00341 2.87471 R20 2.02201 0.03600 0.00000 0.01394 0.01394 2.03595 R21 2.02201 0.04000 0.00000 0.01630 0.01630 2.03831 R22 2.82379 0.14671 0.00000 0.05997 0.05930 2.88309 R23 2.69982 0.07694 0.00000 0.01392 0.01432 2.71414 R24 2.37803 0.01066 0.00000 -0.00642 -0.00642 2.37161 R25 2.74272 0.06069 0.00000 0.01903 0.01968 2.76241 R26 2.37803 0.00120 0.00000 -0.00798 -0.00798 2.37005 A1 2.02532 0.00188 0.00000 0.00672 0.00653 2.03185 A2 2.12885 -0.00773 0.00000 0.00360 0.00368 2.13253 A3 2.12864 0.00578 0.00000 -0.01009 -0.01002 2.11863 A4 1.88710 -0.01153 0.00000 -0.02493 -0.02476 1.86234 A5 1.97508 0.00872 0.00000 0.01722 0.01677 1.99184 A6 1.78196 0.01049 0.00000 0.03222 0.03158 1.81354 A7 1.89923 -0.00805 0.00000 -0.01861 -0.01860 1.88063 A8 2.01334 -0.00082 0.00000 -0.01086 -0.01050 2.00284 A9 1.90722 0.00262 0.00000 0.00828 0.00777 1.91499 A10 1.83865 -0.01927 0.00000 -0.03218 -0.03195 1.80670 A11 2.01226 0.01284 0.00000 0.02088 0.02017 2.03242 A12 1.93553 0.01126 0.00000 0.02957 0.02878 1.96431 A13 1.91365 -0.00745 0.00000 -0.01201 -0.01176 1.90189 A14 1.89313 0.00634 0.00000 -0.02082 -0.02057 1.87256 A15 1.86822 -0.00393 0.00000 0.01101 0.01028 1.87850 A16 1.95289 0.01381 0.00000 0.01372 0.01366 1.96655 A17 2.16518 -0.00256 0.00000 -0.01298 -0.01298 2.15220 A18 2.16512 -0.01125 0.00000 -0.00075 -0.00075 2.16437 A19 1.97493 0.00360 0.00000 -0.01340 -0.01315 1.96178 A20 1.78329 -0.00439 0.00000 0.00448 0.00442 1.78771 A21 1.85754 -0.01728 0.00000 -0.01892 -0.01901 1.83854 A22 2.24327 -0.00176 0.00000 0.00367 0.00344 2.24671 A23 2.02003 -0.01193 0.00000 0.00454 0.00419 2.02421 A24 1.51170 0.03279 0.00000 0.02212 0.02204 1.53373 A25 1.80833 -0.00170 0.00000 -0.00612 -0.00614 1.80219 A26 1.86551 -0.00211 0.00000 -0.00924 -0.00901 1.85650 A27 2.04151 -0.01554 0.00000 -0.03007 -0.02992 2.01159 A28 2.19241 0.00296 0.00000 0.01066 0.01029 2.20270 A29 1.56944 0.01750 0.00000 0.02266 0.02255 1.59199 A30 1.98283 -0.00116 0.00000 0.01107 0.01040 1.99323 A31 1.82402 0.00320 0.00000 0.00629 0.00641 1.83043 A32 1.97242 -0.00258 0.00000 -0.00631 -0.00627 1.96616 A33 1.95225 -0.00642 0.00000 -0.00235 -0.00266 1.94959 A34 1.91997 -0.00157 0.00000 -0.00251 -0.00255 1.91743 A35 1.94118 0.00406 0.00000 0.00456 0.00457 1.94575 A36 1.85580 0.00332 0.00000 0.00039 0.00052 1.85632 A37 1.91017 -0.00263 0.00000 0.00608 0.00572 1.91588 A38 1.98991 0.00042 0.00000 -0.00158 -0.00155 1.98836 A39 1.82996 0.00151 0.00000 -0.00138 -0.00123 1.82873 A40 1.88886 0.00478 0.00000 0.00457 0.00479 1.89365 A41 1.93164 -0.00269 0.00000 -0.00621 -0.00623 1.92541 A42 1.91326 -0.00173 0.00000 -0.00201 -0.00207 1.91119 A43 1.58398 -0.02331 0.00000 -0.02675 -0.02658 1.55740 A44 1.45432 0.06242 0.00000 0.01949 0.01971 1.47404 A45 2.30363 0.02298 0.00000 0.00249 0.00227 2.30590 A46 2.28808 0.01841 0.00000 0.03326 0.03323 2.32131 A47 1.70716 -0.00338 0.00000 0.00811 0.00835 1.71551 A48 1.61437 -0.02708 0.00000 -0.01801 -0.01800 1.59637 A49 1.52565 0.05755 0.00000 0.02183 0.02197 1.54761 A50 2.29090 0.02005 0.00000 0.01005 0.00996 2.30086 A51 2.28754 0.02293 0.00000 0.01578 0.01579 2.30334 A52 1.70703 -0.00857 0.00000 0.00478 0.00478 1.71182 D1 -1.19230 -0.00929 0.00000 -0.02435 -0.02433 -1.21663 D2 2.98585 0.00329 0.00000 0.00538 0.00562 2.99147 D3 0.93827 -0.01005 0.00000 -0.03146 -0.03175 0.90652 D4 1.97811 -0.00653 0.00000 -0.03295 -0.03286 1.94525 D5 -0.12693 0.00606 0.00000 -0.00322 -0.00291 -0.12985 D6 -2.17451 -0.00729 0.00000 -0.04005 -0.04027 -2.21479 D7 0.13341 0.00022 0.00000 -0.00230 -0.00211 0.13130 D8 -3.01009 0.00030 0.00000 -0.01308 -0.01282 -3.02291 D9 -3.03699 -0.00279 0.00000 0.00654 0.00659 -3.03040 D10 0.10269 -0.00271 0.00000 -0.00424 -0.00412 0.09857 D11 -3.05945 0.00012 0.00000 0.00934 0.00890 -3.05055 D12 0.74965 0.00363 0.00000 0.01180 0.01150 0.76115 D13 -0.82177 -0.02625 0.00000 -0.00898 -0.00899 -0.83076 D14 -0.90773 -0.00136 0.00000 0.00344 0.00334 -0.90439 D15 2.90137 0.00215 0.00000 0.00589 0.00593 2.90730 D16 1.32995 -0.02773 0.00000 -0.01489 -0.01456 1.31539 D17 1.24235 -0.00484 0.00000 -0.00812 -0.00815 1.23420 D18 -1.23174 -0.00133 0.00000 -0.00566 -0.00555 -1.23729 D19 -2.80316 -0.03121 0.00000 -0.02644 -0.02604 -2.82920 D20 -1.21846 0.01191 0.00000 0.03138 0.03171 -1.18674 D21 2.94668 0.00739 0.00000 0.02208 0.02234 2.96902 D22 0.85408 0.00828 0.00000 0.02637 0.02657 0.88065 D23 0.82316 0.00432 0.00000 0.01671 0.01678 0.83994 D24 -1.29489 -0.00020 0.00000 0.00742 0.00741 -1.28748 D25 2.89570 0.00069 0.00000 0.01170 0.01163 2.90733 D26 2.96900 -0.00485 0.00000 -0.00920 -0.00912 2.95988 D27 0.85095 -0.00937 0.00000 -0.01850 -0.01850 0.83246 D28 -1.24165 -0.00848 0.00000 -0.01421 -0.01427 -1.25592 D29 1.08887 0.00801 0.00000 0.00658 0.00658 1.09545 D30 -2.05081 0.00792 0.00000 0.01739 0.01739 -2.03342 D31 -3.08220 -0.00742 0.00000 -0.01899 -0.01919 -3.10140 D32 0.06130 -0.00751 0.00000 -0.00818 -0.00838 0.05292 D33 -0.95589 0.00581 0.00000 0.03464 0.03521 -0.92068 D34 2.18762 0.00572 0.00000 0.04544 0.04602 2.23364 D35 -1.30517 0.00376 0.00000 0.00732 0.00740 -1.29777 D36 2.63230 0.00259 0.00000 0.00421 0.00453 2.63683 D37 0.38757 0.01843 0.00000 0.02115 0.02110 0.40867 D38 2.80266 0.00455 0.00000 0.00908 0.00907 2.81172 D39 0.45694 0.00339 0.00000 0.00598 0.00620 0.46314 D40 -1.78779 0.01922 0.00000 0.02291 0.02276 -1.76503 D41 0.76815 0.00978 0.00000 0.01432 0.01449 0.78264 D42 -1.57758 0.00862 0.00000 0.01122 0.01163 -1.56595 D43 2.46088 0.02445 0.00000 0.02815 0.02819 2.48907 D44 2.74710 -0.01484 0.00000 -0.03372 -0.03401 2.71309 D45 -1.44877 -0.01610 0.00000 -0.03617 -0.03643 -1.48520 D46 0.64501 -0.01826 0.00000 -0.04182 -0.04205 0.60296 D47 0.73602 -0.00152 0.00000 0.00082 0.00101 0.73703 D48 2.82333 -0.00278 0.00000 -0.00163 -0.00141 2.82192 D49 -1.36607 -0.00494 0.00000 -0.00728 -0.00704 -1.37311 D50 -1.32755 0.00606 0.00000 0.01996 0.02011 -1.30744 D51 0.75976 0.00480 0.00000 0.01752 0.01769 0.77745 D52 2.85354 0.00264 0.00000 0.01186 0.01206 2.86561 D53 0.26336 0.00204 0.00000 -0.00997 -0.00989 0.25347 D54 2.40586 -0.00048 0.00000 -0.02147 -0.02143 2.38442 D55 -1.79254 0.01358 0.00000 0.01578 0.01579 -1.77675 D56 -2.06346 0.00364 0.00000 0.00251 0.00252 -2.06094 D57 0.07903 0.00112 0.00000 -0.00899 -0.00903 0.07001 D58 2.16382 0.01519 0.00000 0.02826 0.02820 2.19202 D59 2.11491 -0.00884 0.00000 -0.02473 -0.02460 2.09031 D60 -2.02578 -0.01137 0.00000 -0.03623 -0.03614 -2.06192 D61 0.05901 0.00270 0.00000 0.00102 0.00108 0.06009 D62 1.71469 0.00417 0.00000 0.01087 0.01031 1.72500 D63 2.72350 0.00042 0.00000 0.00362 0.00262 2.72612 D64 -1.84720 0.04123 0.00000 0.02999 0.02966 -1.81754 D65 -2.35759 -0.01391 0.00000 -0.01914 -0.01931 -2.37690 D66 -1.34878 -0.01767 0.00000 -0.02638 -0.02699 -1.37577 D67 0.36371 0.02314 0.00000 -0.00001 0.00004 0.36375 D68 -0.06034 -0.00071 0.00000 -0.00018 -0.00026 -0.06060 D69 0.94847 -0.00446 0.00000 -0.00742 -0.00794 0.94053 D70 2.66096 0.03635 0.00000 0.01895 0.01909 2.68005 D71 -1.89836 -0.00563 0.00000 -0.00087 -0.00037 -1.89873 D72 -2.93084 0.00787 0.00000 0.00171 0.00278 -2.92806 D73 1.70263 -0.04229 0.00000 -0.02651 -0.02609 1.67654 D74 -0.06109 -0.00046 0.00000 0.00002 -0.00007 -0.06116 D75 -1.09357 0.01304 0.00000 0.00260 0.00308 -1.09049 D76 -2.74328 -0.03712 0.00000 -0.02562 -0.02578 -2.76907 D77 2.19764 0.01241 0.00000 0.02902 0.02921 2.22685 D78 1.16517 0.02591 0.00000 0.03159 0.03236 1.19753 D79 -0.48455 -0.02426 0.00000 0.00337 0.00349 -0.48106 D80 0.45628 -0.00205 0.00000 -0.00134 -0.00134 0.45494 D81 2.63429 -0.00008 0.00000 0.00363 0.00366 2.63795 D82 -1.55205 -0.00081 0.00000 0.00031 0.00038 -1.55167 D83 -1.57604 -0.00458 0.00000 -0.01063 -0.01061 -1.58665 D84 0.60197 -0.00261 0.00000 -0.00565 -0.00561 0.59636 D85 2.69882 -0.00334 0.00000 -0.00898 -0.00889 2.68993 D86 2.61713 -0.00699 0.00000 -0.01038 -0.01041 2.60672 D87 -1.48805 -0.00502 0.00000 -0.00541 -0.00541 -1.49345 D88 0.60880 -0.00576 0.00000 -0.00873 -0.00869 0.60011 D89 0.06255 -0.00031 0.00000 -0.00169 -0.00162 0.06093 D90 -2.66006 -0.03617 0.00000 -0.01856 -0.01872 -2.67877 D91 2.75150 0.03798 0.00000 0.01049 0.01073 2.76223 D92 0.02889 0.00212 0.00000 -0.00637 -0.00637 0.02253 Item Value Threshold Converged? Maximum Force 0.146711 0.000450 NO RMS Force 0.024106 0.000300 NO Maximum Displacement 0.151317 0.001800 NO RMS Displacement 0.027837 0.001200 NO Predicted change in Energy=-2.910558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.395204 0.278727 -0.589787 2 6 0 -2.048319 -0.054453 0.071252 3 6 0 -2.671005 2.539726 -0.134577 4 6 0 -3.763458 1.639659 -0.612029 5 1 0 -4.035953 -0.481178 -0.997964 6 1 0 -4.723161 1.985809 -0.948835 7 6 0 -0.357465 0.796667 -1.359282 8 1 0 0.627790 0.535054 -1.027939 9 6 0 -0.913044 2.190390 -1.739227 10 1 0 -0.355095 3.104909 -1.780035 11 1 0 -2.900267 3.589323 -0.090207 12 1 0 -1.870120 -1.107039 0.199384 13 6 0 -2.123796 2.124319 1.240087 14 1 0 -1.121705 2.520876 1.270445 15 1 0 -2.701897 2.526996 2.056052 16 6 0 -2.130496 0.613191 1.415004 17 1 0 -1.332406 0.343269 2.086523 18 1 0 -3.072959 0.287984 1.826631 19 6 0 -1.371558 1.669548 -3.112127 20 6 0 -0.745676 0.317128 -2.785186 21 8 0 0.027295 1.430318 -3.333083 22 8 0 -0.286126 -0.592959 -3.515606 23 8 0 -1.627738 2.255522 -4.191959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536907 0.000000 3 C 2.417394 2.675793 0.000000 4 C 1.410050 2.505712 1.493832 0.000000 5 H 1.074534 2.296956 3.425548 2.172821 0.000000 6 H 2.192377 3.515400 2.276222 1.074379 2.561386 7 C 3.176199 2.372724 3.144936 3.587451 3.910845 8 H 4.054894 2.952507 3.962178 4.547108 4.773272 9 C 3.337183 3.099356 2.405694 3.114280 4.176040 10 H 4.318132 4.034333 2.896619 3.889490 5.198113 11 H 3.384463 3.745529 1.075260 2.195128 4.322359 12 H 2.206585 1.075225 3.748578 3.433288 2.552680 13 C 2.893290 2.473644 1.536783 2.520658 3.931136 14 H 3.695469 2.988142 2.091595 3.361415 4.759291 15 H 3.540600 3.321215 2.190884 3.005484 4.489524 16 C 2.393855 1.502721 2.530788 2.798046 3.263560 17 H 3.379636 2.175322 3.398463 3.856530 4.183651 18 H 2.437828 2.061190 3.013013 2.872434 3.081769 19 C 3.520188 3.682946 3.363269 3.460140 4.024216 20 C 3.441112 3.161359 3.958858 3.946987 3.828496 21 O 4.534902 4.254670 4.329209 4.670949 5.061283 22 O 4.357364 4.032476 5.189674 5.050463 4.517988 23 O 4.472951 4.867016 4.198991 4.213844 4.846714 6 7 8 9 10 6 H 0.000000 7 C 4.543328 0.000000 8 H 5.544694 1.071895 0.000000 9 C 3.896610 1.547737 2.370704 0.000000 10 H 4.585116 2.346278 2.852344 1.072062 0.000000 11 H 2.575159 3.984384 4.759736 2.936892 3.093231 12 H 4.361647 2.888194 3.231463 3.943000 4.894273 13 C 3.401068 3.411642 3.903963 3.216613 3.634694 14 H 4.264034 3.236112 3.505252 3.034944 3.199096 15 H 3.661657 4.489421 4.956375 4.209209 4.533986 16 C 3.767457 3.297569 3.685406 3.730807 4.423684 17 H 4.838239 3.609660 3.684972 4.268967 4.850986 18 H 3.648149 4.216955 4.680295 4.582546 5.322584 19 C 4.001637 2.205169 3.102951 1.538300 2.206338 20 C 4.687971 1.553663 2.240942 2.152012 2.989081 21 O 5.344160 2.108422 2.544756 2.000581 2.315694 22 O 5.738087 2.566297 2.880302 3.360890 4.085485 23 O 4.491352 3.430147 4.249522 2.555567 2.856301 11 12 13 14 15 11 H 0.000000 12 H 4.816729 0.000000 13 C 2.125753 3.404274 0.000000 14 H 2.481176 3.856042 1.078130 0.000000 15 H 2.402981 4.164766 1.078030 1.764716 0.000000 16 C 3.422801 2.122432 1.521232 2.162826 2.097639 17 H 4.211081 2.440045 2.124827 2.335027 2.577809 18 H 3.821378 2.457812 2.148737 3.017042 2.281117 19 C 3.892877 4.350185 4.440095 4.471479 5.405099 20 C 4.755254 3.492891 4.622551 4.630988 5.669912 21 O 4.873210 4.745175 5.101246 4.868469 6.139541 22 O 6.004879 4.071175 5.777304 5.770653 6.827403 23 O 4.496968 5.536195 5.456226 5.492207 6.345482 16 17 18 19 20 16 C 0.000000 17 H 1.077378 0.000000 18 H 1.078626 1.760718 0.000000 19 C 4.710286 5.365306 5.403223 0.000000 20 C 4.432491 4.906983 5.165845 1.525666 0.000000 21 O 5.279023 5.692327 6.126920 1.436260 1.461802 22 O 5.400686 5.775384 6.089499 2.541632 1.254176 23 O 5.864132 6.569875 6.494867 1.255002 2.552335 21 22 23 21 O 0.000000 22 O 2.055528 0.000000 23 O 2.039060 3.220438 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 1.446714 -0.282249 1.544861 2 6 0 1.438321 -1.279590 0.375535 3 6 0 1.654428 1.310126 -0.262068 4 6 0 1.655257 1.072155 1.212688 5 1 0 1.320352 -0.595249 2.565002 6 1 0 1.787352 1.845995 1.946181 7 6 0 -0.540593 -0.860030 -0.864500 8 1 0 -0.684471 -1.568231 -1.656149 9 6 0 -0.570490 0.685986 -0.931063 10 1 0 -0.803986 1.278291 -1.793600 11 1 0 1.846757 2.317642 -0.584720 12 1 0 1.423138 -2.311288 0.677989 13 6 0 2.631352 0.387922 -1.008299 14 1 0 2.242609 0.327109 -2.012065 15 1 0 3.636628 0.776751 -1.027811 16 6 0 2.715642 -0.985358 -0.359344 17 1 0 2.958593 -1.708578 -1.120048 18 1 0 3.479377 -0.993446 0.402284 19 6 0 -1.631424 0.745995 0.181225 20 6 0 -1.677690 -0.778937 0.191106 21 8 0 -2.450632 0.025866 -0.753203 22 8 0 -2.579964 -1.588626 0.512452 23 8 0 -2.461335 1.629620 0.506012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5451699 0.6066292 0.5539443 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 456.4365931532 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) = 0.444046681830 A.U. after 22 cycles Convg = 0.2828D-08 -V/T = 1.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055981653 0.046235191 0.017245233 2 6 -0.065199287 0.028896213 -0.037600288 3 6 -0.036626799 -0.048991155 0.002260016 4 6 0.086462551 -0.028613092 0.020138669 5 1 -0.001792855 -0.011741409 -0.006190427 6 1 -0.006469754 0.007274627 -0.009207878 7 6 -0.108200074 0.020444146 0.045837622 8 1 0.003915096 -0.004066637 0.012914089 9 6 -0.060511924 -0.041649455 0.109608106 10 1 -0.000491013 0.015651404 0.011265079 11 1 0.004544592 0.020556478 -0.017548962 12 1 0.016689367 -0.017399136 -0.014559611 13 6 -0.001813360 -0.019774691 -0.053817712 14 1 0.029885433 0.009266933 0.006470456 15 1 -0.018407576 0.018866834 0.016617435 16 6 0.028685827 0.027516077 -0.037716452 17 1 0.022778628 -0.011066884 0.016497455 18 1 -0.026819647 -0.008810413 0.018927165 19 6 -0.005801654 0.179812341 -0.074926372 20 6 0.148915095 -0.134404125 0.004111348 21 8 0.066025213 -0.001078760 -0.060773484 22 8 -0.053620814 -0.043917452 0.021543105 23 8 -0.078128698 -0.003007034 0.008905408 ------------------------------------------------------------------- Cartesian Forces: Max 0.179812341 RMS 0.049156890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.130200487 RMS 0.021300605 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07609 -0.03426 -0.00470 -0.00075 0.00153 Eigenvalues --- 0.00427 0.00952 0.01047 0.01347 0.01410 Eigenvalues --- 0.01579 0.01825 0.02033 0.02287 0.02467 Eigenvalues --- 0.02815 0.02876 0.03108 0.03303 0.03464 Eigenvalues --- 0.03635 0.03750 0.03921 0.04069 0.04382 Eigenvalues --- 0.04847 0.05571 0.06183 0.06703 0.07363 Eigenvalues --- 0.07451 0.07800 0.08856 0.09389 0.09640 Eigenvalues --- 0.10298 0.11680 0.12652 0.14593 0.15414 Eigenvalues --- 0.19806 0.20705 0.25166 0.26489 0.28846 Eigenvalues --- 0.33949 0.34264 0.37819 0.39356 0.39733 Eigenvalues --- 0.40006 0.40055 0.40182 0.40579 0.40969 Eigenvalues --- 0.41871 0.44626 0.45653 0.45947 0.52809 Eigenvalues --- 0.55373 1.13228 1.16531 Eigenvectors required to have negative eigenvalues: R8 R4 A44 R13 R1 1 0.65160 0.53560 -0.15092 -0.13400 -0.12769 R22 R7 D79 A49 D67 1 -0.12561 -0.12475 0.11076 -0.11055 -0.10519 RFO step: Lambda0=6.044116784D-02 Lambda=-2.03511600D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.03363131 RMS(Int)= 0.00149409 Iteration 2 RMS(Cart)= 0.00116249 RMS(Int)= 0.00073203 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00073203 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90433 -0.06442 0.00000 -0.08242 -0.08216 2.82217 R2 2.66461 -0.03098 0.00000 0.01406 0.01463 2.67924 R3 2.03058 0.01172 0.00000 0.00703 0.00703 2.03761 R4 4.48380 -0.05804 0.00000 0.11469 0.11452 4.59832 R5 2.03188 0.01806 0.00000 0.00882 0.00882 2.04070 R6 2.83973 -0.00546 0.00000 -0.00192 -0.00184 2.83789 R7 2.82293 -0.05559 0.00000 -0.06273 -0.06249 2.76045 R8 4.54610 -0.06011 0.00000 0.15503 0.15479 4.70089 R9 2.03195 0.01837 0.00000 0.00882 0.00882 2.04077 R10 2.90410 -0.03044 0.00000 -0.01860 -0.01835 2.88575 R11 2.03028 0.01101 0.00000 0.00691 0.00691 2.03719 R12 2.02559 0.00858 0.00000 0.00284 0.00284 2.02842 R13 2.92480 -0.00716 0.00000 -0.08233 -0.08418 2.84062 R14 2.93600 0.02768 0.00000 0.00285 0.00306 2.93906 R15 2.02590 0.01267 0.00000 0.00186 0.00186 2.02777 R16 2.90697 0.04315 0.00000 0.00177 0.00152 2.90848 R17 2.03737 0.03137 0.00000 0.01319 0.01319 2.05056 R18 2.03718 0.02950 0.00000 0.01279 0.01279 2.04997 R19 2.87471 -0.01192 0.00000 -0.00372 -0.00346 2.87125 R20 2.03595 0.02993 0.00000 0.01201 0.01201 2.04796 R21 2.03831 0.03331 0.00000 0.01396 0.01396 2.05227 R22 2.88309 0.13020 0.00000 0.10036 0.09722 2.98031 R23 2.71414 0.06161 0.00000 -0.00103 0.00128 2.71541 R24 2.37161 0.00688 0.00000 -0.00777 -0.00777 2.36384 R25 2.76241 0.04738 0.00000 -0.01188 -0.00979 2.75262 R26 2.37005 -0.00033 0.00000 -0.00762 -0.00762 2.36243 A1 2.03185 0.00096 0.00000 0.00227 0.00219 2.03404 A2 2.13253 -0.00592 0.00000 0.00542 0.00545 2.13797 A3 2.11863 0.00492 0.00000 -0.00754 -0.00751 2.11111 A4 1.86234 -0.01194 0.00000 -0.02545 -0.02547 1.83687 A5 1.99184 0.00802 0.00000 0.01457 0.01421 2.00606 A6 1.81354 0.01167 0.00000 0.03074 0.03025 1.84379 A7 1.88063 -0.00724 0.00000 -0.01558 -0.01543 1.86520 A8 2.00284 -0.00236 0.00000 -0.00769 -0.00750 1.99534 A9 1.91499 0.00238 0.00000 0.00451 0.00415 1.91914 A10 1.80670 -0.01818 0.00000 -0.02989 -0.02974 1.77696 A11 2.03242 0.01116 0.00000 0.01627 0.01580 2.04822 A12 1.96431 0.01149 0.00000 0.02643 0.02576 1.99007 A13 1.90189 -0.00650 0.00000 -0.00891 -0.00862 1.89327 A14 1.87256 0.00358 0.00000 -0.01590 -0.01583 1.85673 A15 1.87850 -0.00298 0.00000 0.00657 0.00610 1.88460 A16 1.96655 0.01194 0.00000 0.01122 0.01113 1.97768 A17 2.15220 -0.00249 0.00000 -0.01136 -0.01133 2.14087 A18 2.16437 -0.00946 0.00000 0.00004 0.00006 2.16442 A19 1.96178 0.00201 0.00000 -0.01940 -0.01901 1.94277 A20 1.78771 -0.00280 0.00000 0.00329 0.00338 1.79109 A21 1.83854 -0.01620 0.00000 -0.01615 -0.01624 1.82230 A22 2.24671 -0.00174 0.00000 0.00901 0.00838 2.25509 A23 2.02421 -0.01109 0.00000 -0.00629 -0.00687 2.01735 A24 1.53373 0.03034 0.00000 0.03440 0.03414 1.56788 A25 1.80219 -0.00044 0.00000 -0.00054 -0.00036 1.80183 A26 1.85650 -0.00279 0.00000 -0.01080 -0.01058 1.84592 A27 2.01159 -0.01446 0.00000 -0.02312 -0.02272 1.98887 A28 2.20270 0.00227 0.00000 0.00838 0.00784 2.21055 A29 1.59199 0.01660 0.00000 0.02842 0.02818 1.62017 A30 1.99323 -0.00169 0.00000 -0.00192 -0.00264 1.99059 A31 1.83043 0.00320 0.00000 0.00493 0.00500 1.83543 A32 1.96616 -0.00244 0.00000 -0.00388 -0.00391 1.96224 A33 1.94959 -0.00572 0.00000 -0.00415 -0.00424 1.94535 A34 1.91743 -0.00164 0.00000 -0.00239 -0.00241 1.91502 A35 1.94575 0.00330 0.00000 0.00414 0.00407 1.94982 A36 1.85632 0.00325 0.00000 0.00135 0.00145 1.85777 A37 1.91588 -0.00222 0.00000 0.00500 0.00471 1.92060 A38 1.98836 0.00039 0.00000 -0.00066 -0.00064 1.98772 A39 1.82873 0.00120 0.00000 -0.00237 -0.00225 1.82648 A40 1.89365 0.00425 0.00000 0.00356 0.00373 1.89738 A41 1.92541 -0.00224 0.00000 -0.00407 -0.00408 1.92133 A42 1.91119 -0.00171 0.00000 -0.00191 -0.00196 1.90923 A43 1.55740 -0.02095 0.00000 -0.02615 -0.02602 1.53139 A44 1.47404 0.06042 0.00000 0.07226 0.07216 1.54620 A45 2.30590 0.02086 0.00000 0.00484 0.00394 2.30984 A46 2.32131 0.01662 0.00000 0.04297 0.04257 2.36388 A47 1.71551 -0.00277 0.00000 0.00808 0.00906 1.72457 A48 1.59637 -0.02607 0.00000 -0.03598 -0.03565 1.56072 A49 1.54761 0.05511 0.00000 0.05830 0.05879 1.60641 A50 2.30086 0.01868 0.00000 0.00957 0.00892 2.30978 A51 2.30334 0.02184 0.00000 0.04424 0.04370 2.34704 A52 1.71182 -0.00741 0.00000 0.00764 0.00815 1.71997 D1 -1.21663 -0.00838 0.00000 -0.02212 -0.02184 -1.23847 D2 2.99147 0.00399 0.00000 0.00591 0.00625 2.99771 D3 0.90652 -0.01087 0.00000 -0.02753 -0.02776 0.87877 D4 1.94525 -0.00660 0.00000 -0.03060 -0.03037 1.91488 D5 -0.12985 0.00577 0.00000 -0.00257 -0.00227 -0.13212 D6 -2.21479 -0.00909 0.00000 -0.03601 -0.03628 -2.25107 D7 0.13130 0.00033 0.00000 -0.00227 -0.00210 0.12921 D8 -3.02291 -0.00038 0.00000 -0.01130 -0.01113 -3.03404 D9 -3.03040 -0.00157 0.00000 0.00631 0.00645 -3.02395 D10 0.09857 -0.00228 0.00000 -0.00273 -0.00259 0.09599 D11 -3.05055 0.00029 0.00000 0.01486 0.01426 -3.03629 D12 0.76115 0.00359 0.00000 0.01621 0.01596 0.77711 D13 -0.83076 -0.02417 0.00000 -0.01756 -0.01740 -0.84816 D14 -0.90439 -0.00112 0.00000 0.00877 0.00852 -0.89587 D15 2.90730 0.00218 0.00000 0.01011 0.01023 2.91753 D16 1.31539 -0.02558 0.00000 -0.02366 -0.02314 1.29226 D17 1.23420 -0.00507 0.00000 -0.00230 -0.00245 1.23175 D18 -1.23729 -0.00178 0.00000 -0.00096 -0.00075 -1.23804 D19 -2.82920 -0.02954 0.00000 -0.03473 -0.03411 -2.86331 D20 -1.18674 0.01194 0.00000 0.02764 0.02798 -1.15876 D21 2.96902 0.00780 0.00000 0.01975 0.02004 2.98906 D22 0.88065 0.00889 0.00000 0.02403 0.02428 0.90492 D23 0.83994 0.00372 0.00000 0.01250 0.01241 0.85235 D24 -1.28748 -0.00042 0.00000 0.00461 0.00447 -1.28301 D25 2.90733 0.00067 0.00000 0.00889 0.00871 2.91603 D26 2.95988 -0.00558 0.00000 -0.00983 -0.00974 2.95013 D27 0.83246 -0.00973 0.00000 -0.01772 -0.01768 0.81477 D28 -1.25592 -0.00864 0.00000 -0.01344 -0.01345 -1.26936 D29 1.09545 0.00689 0.00000 0.00661 0.00641 1.10186 D30 -2.03342 0.00755 0.00000 0.01582 0.01568 -2.01774 D31 -3.10140 -0.00786 0.00000 -0.01659 -0.01676 -3.11816 D32 0.05292 -0.00720 0.00000 -0.00739 -0.00749 0.04543 D33 -0.92068 0.00778 0.00000 0.03025 0.03073 -0.88995 D34 2.23364 0.00844 0.00000 0.03945 0.04000 2.27364 D35 -1.29777 0.00286 0.00000 0.00640 0.00660 -1.29117 D36 2.63683 0.00212 0.00000 0.00328 0.00386 2.64069 D37 0.40867 0.01729 0.00000 0.03171 0.03164 0.44030 D38 2.81172 0.00369 0.00000 0.00929 0.00928 2.82101 D39 0.46314 0.00296 0.00000 0.00618 0.00654 0.46968 D40 -1.76503 0.01813 0.00000 0.03461 0.03432 -1.73071 D41 0.78264 0.00864 0.00000 0.01470 0.01481 0.79745 D42 -1.56595 0.00790 0.00000 0.01158 0.01207 -1.55388 D43 2.48907 0.02307 0.00000 0.04001 0.03984 2.52891 D44 2.71309 -0.01489 0.00000 -0.02851 -0.02877 2.68432 D45 -1.48520 -0.01618 0.00000 -0.03040 -0.03066 -1.51586 D46 0.60296 -0.01774 0.00000 -0.03430 -0.03446 0.56850 D47 0.73703 -0.00112 0.00000 0.00300 0.00327 0.74030 D48 2.82192 -0.00241 0.00000 0.00110 0.00138 2.82330 D49 -1.37311 -0.00397 0.00000 -0.00280 -0.00243 -1.37553 D50 -1.30744 0.00614 0.00000 0.01825 0.01835 -1.28909 D51 0.77745 0.00486 0.00000 0.01635 0.01646 0.79391 D52 2.86561 0.00330 0.00000 0.01245 0.01266 2.87827 D53 0.25347 0.00187 0.00000 -0.01088 -0.01081 0.24267 D54 2.38442 -0.00093 0.00000 -0.02082 -0.02068 2.36374 D55 -1.77675 0.01238 0.00000 0.00540 0.00500 -1.77175 D56 -2.06094 0.00398 0.00000 0.00751 0.00753 -2.05342 D57 0.07001 0.00117 0.00000 -0.00244 -0.00235 0.06766 D58 2.19202 0.01449 0.00000 0.02379 0.02333 2.21535 D59 2.09031 -0.00816 0.00000 -0.01984 -0.01965 2.07066 D60 -2.06192 -0.01096 0.00000 -0.02979 -0.02953 -2.09145 D61 0.06009 0.00236 0.00000 -0.00356 -0.00385 0.05624 D62 1.72500 0.00454 0.00000 0.01820 0.01778 1.74278 D63 2.72612 -0.00254 0.00000 0.00324 -0.00031 2.72581 D64 -1.81754 0.03969 0.00000 0.06748 0.06680 -1.75074 D65 -2.37690 -0.01307 0.00000 -0.02401 -0.02336 -2.40026 D66 -1.37577 -0.02015 0.00000 -0.03896 -0.04145 -1.41722 D67 0.36375 0.02208 0.00000 0.02527 0.02566 0.38941 D68 -0.06060 -0.00047 0.00000 0.00576 0.00578 -0.05482 D69 0.94053 -0.00755 0.00000 -0.00920 -0.01231 0.92822 D70 2.68005 0.03468 0.00000 0.05504 0.05479 2.73485 D71 -1.89873 -0.00584 0.00000 -0.00437 -0.00389 -1.90263 D72 -2.92806 0.01015 0.00000 0.01688 0.02011 -2.90795 D73 1.67654 -0.04042 0.00000 -0.05898 -0.05805 1.61849 D74 -0.06116 -0.00030 0.00000 0.00560 0.00565 -0.05551 D75 -1.09049 0.01569 0.00000 0.02685 0.02966 -1.06083 D76 -2.76907 -0.03488 0.00000 -0.04901 -0.04851 -2.81758 D77 2.22685 0.01187 0.00000 0.03210 0.03159 2.25844 D78 1.19753 0.02786 0.00000 0.05336 0.05559 1.25311 D79 -0.48106 -0.02272 0.00000 -0.02250 -0.02258 -0.50363 D80 0.45494 -0.00217 0.00000 -0.00441 -0.00438 0.45055 D81 2.63795 -0.00027 0.00000 0.00047 0.00049 2.63844 D82 -1.55167 -0.00107 0.00000 -0.00210 -0.00205 -1.55371 D83 -1.58665 -0.00463 0.00000 -0.01059 -0.01056 -1.59720 D84 0.59636 -0.00273 0.00000 -0.00571 -0.00568 0.59069 D85 2.68993 -0.00353 0.00000 -0.00828 -0.00822 2.68172 D86 2.60672 -0.00652 0.00000 -0.01086 -0.01084 2.59588 D87 -1.49345 -0.00462 0.00000 -0.00598 -0.00596 -1.49941 D88 0.60011 -0.00542 0.00000 -0.00855 -0.00850 0.59162 D89 0.06093 -0.00049 0.00000 -0.00744 -0.00735 0.05358 D90 -2.67877 -0.03449 0.00000 -0.04358 -0.04410 -2.72288 D91 2.76223 0.03628 0.00000 0.03129 0.03203 2.79427 D92 0.02253 0.00228 0.00000 -0.00485 -0.00472 0.01781 Item Value Threshold Converged? Maximum Force 0.130200 0.000450 NO RMS Force 0.021301 0.000300 NO Maximum Displacement 0.225803 0.001800 NO RMS Displacement 0.033522 0.001200 NO Predicted change in Energy=-5.054779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363595 0.276230 -0.591370 2 6 0 -2.073149 -0.050753 0.085507 3 6 0 -2.703453 2.535924 -0.100252 4 6 0 -3.741261 1.642679 -0.609078 5 1 0 -3.991058 -0.478478 -1.037844 6 1 0 -4.694981 1.977899 -0.983518 7 6 0 -0.340920 0.823264 -1.383016 8 1 0 0.637838 0.548416 -1.038531 9 6 0 -0.873492 2.180879 -1.747480 10 1 0 -0.320891 3.100370 -1.771998 11 1 0 -2.931032 3.590965 -0.063637 12 1 0 -1.877536 -1.105741 0.207567 13 6 0 -2.143552 2.126992 1.260349 14 1 0 -1.139068 2.536479 1.288609 15 1 0 -2.725109 2.526613 2.084291 16 6 0 -2.140049 0.616981 1.428970 17 1 0 -1.330691 0.343485 2.095765 18 1 0 -3.083780 0.286898 1.853053 19 6 0 -1.359138 1.703890 -3.127866 20 6 0 -0.728435 0.297359 -2.794454 21 8 0 0.000920 1.372847 -3.452573 22 8 0 -0.308563 -0.659216 -3.481137 23 8 0 -1.661368 2.319807 -4.173823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493430 0.000000 3 C 2.404830 2.668836 0.000000 4 C 1.417790 2.476440 1.460766 0.000000 5 H 1.078255 2.263458 3.409345 2.178428 0.000000 6 H 2.195916 3.483138 2.248942 1.078035 2.555826 7 C 3.172147 2.433327 3.187515 3.582281 3.890654 8 H 4.035530 2.995315 3.999348 4.534131 4.741434 9 C 3.341391 3.127171 2.487604 3.132046 4.158724 10 H 4.315981 4.055897 2.964782 3.895660 5.178538 11 H 3.384240 3.744371 1.079928 2.179402 4.316608 12 H 2.180943 1.079890 3.746814 3.419677 2.532090 13 C 2.888372 2.475436 1.527072 2.506390 3.934901 14 H 3.686675 3.002288 2.091945 3.342380 4.757752 15 H 3.554019 3.326109 2.184670 3.011335 4.514524 16 C 2.386409 1.501744 2.517595 2.787396 3.272833 17 H 3.370151 2.178945 3.393192 3.849016 4.191978 18 H 2.460409 2.063880 3.003026 2.886609 3.125097 19 C 3.534101 3.730194 3.415540 3.467354 4.007234 20 C 3.434836 3.197439 4.021268 3.957635 3.785805 21 O 4.550716 4.341245 4.461439 4.707673 5.019384 22 O 4.308019 4.025536 5.232093 5.032977 4.423021 23 O 4.461810 4.891933 4.210300 4.182327 4.805437 6 7 8 9 10 6 H 0.000000 7 C 4.522238 0.000000 8 H 5.521359 1.073395 0.000000 9 C 3.902387 1.503192 2.334879 0.000000 10 H 4.584136 2.310177 2.823048 1.073048 0.000000 11 H 2.561187 4.013678 4.790027 3.009508 3.157849 12 H 4.343445 2.934656 3.258236 3.953756 4.902365 13 C 3.401023 3.454934 3.938639 3.265423 3.669425 14 H 4.256653 3.272572 3.539120 3.068357 3.217871 15 H 3.686860 4.539601 4.997469 4.269718 4.580439 16 C 3.768272 3.344650 3.716170 3.760290 4.441030 17 H 4.844764 3.648527 3.706874 4.284341 4.855893 18 H 3.674451 4.275875 4.720179 4.629943 5.356320 19 C 3.975067 2.203809 3.112612 1.539103 2.206013 20 C 4.673028 1.555282 2.238973 2.159825 3.011374 21 O 5.339832 2.168401 2.629249 2.079629 2.431508 22 O 5.695010 2.569223 2.884506 3.375033 4.129866 23 O 4.415626 3.431010 4.272497 2.554836 2.859181 11 12 13 14 15 11 H 0.000000 12 H 4.821043 0.000000 13 C 2.125154 3.410231 0.000000 14 H 2.480251 3.870369 1.085111 0.000000 15 H 2.406002 4.175460 1.084798 1.774468 0.000000 16 C 3.420250 2.128029 1.519401 2.169364 2.102007 17 H 4.215476 2.442250 2.130625 2.344663 2.590479 18 H 3.822812 2.470240 2.149715 3.026734 2.280009 19 C 3.927009 4.391796 4.477806 4.499654 5.450627 20 C 4.812134 3.507315 4.668141 4.674792 5.723499 21 O 5.000128 4.802981 5.232507 5.013225 6.278477 22 O 6.051503 4.033311 5.797571 5.801093 6.852969 23 O 4.485701 5.565760 5.458928 5.491621 6.351244 16 17 18 19 20 16 C 0.000000 17 H 1.083733 0.000000 18 H 1.086015 1.770715 0.000000 19 C 4.749310 5.397947 5.458187 0.000000 20 C 4.464541 4.927381 5.210286 1.577110 0.000000 21 O 5.383730 5.798002 6.232522 1.436935 1.456623 22 O 5.393716 5.757776 6.086915 2.610130 1.250145 23 O 5.875376 6.582015 6.517607 1.250889 2.619793 21 22 23 21 O 0.000000 22 O 2.055693 0.000000 23 O 2.044538 3.344320 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 1.425218 -0.328767 1.517082 2 6 0 1.460759 -1.278924 0.365444 3 6 0 1.703606 1.314299 -0.216710 4 6 0 1.645213 1.039270 1.216742 5 1 0 1.253401 -0.653407 2.530848 6 1 0 1.737259 1.795000 1.979999 7 6 0 -0.562224 -0.818979 -0.906197 8 1 0 -0.688819 -1.523428 -1.706136 9 6 0 -0.588182 0.683349 -0.950048 10 1 0 -0.799449 1.295701 -1.805515 11 1 0 1.891143 2.333919 -0.519114 12 1 0 1.429917 -2.323877 0.636158 13 6 0 2.665632 0.410406 -0.984454 14 1 0 2.279729 0.381247 -1.998207 15 1 0 3.679886 0.795175 -0.989763 16 6 0 2.735258 -0.977143 -0.369277 17 1 0 2.972077 -1.691640 -1.148948 18 1 0 3.506590 -1.008137 0.394604 19 6 0 -1.647417 0.773532 0.162932 20 6 0 -1.694365 -0.802876 0.160057 21 8 0 -2.544162 0.030938 -0.679199 22 8 0 -2.545039 -1.654402 0.497875 23 8 0 -2.426141 1.687770 0.512906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5278095 0.6016568 0.5446550 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 454.9703299215 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) = 0.391178004087 A.U. after 21 cycles Convg = 0.7951D-08 -V/T = 1.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057691822 0.026805002 0.020865793 2 6 -0.082134835 0.014347093 -0.022970722 3 6 -0.055324316 -0.040337688 0.013622184 4 6 0.077137861 -0.008836925 0.021320164 5 1 -0.000119694 -0.009130711 -0.009042287 6 1 -0.004239298 0.006099471 -0.011139384 7 6 -0.089801577 0.041523861 0.015775040 8 1 0.000133427 -0.006774157 0.016496461 9 6 -0.037234044 -0.061627132 0.082054140 10 1 -0.005724022 0.016200817 0.013592656 11 1 0.005676869 0.017816902 -0.017363043 12 1 0.017738804 -0.013953274 -0.014336104 13 6 0.004371495 -0.017358973 -0.048260083 14 1 0.025115778 0.007490801 0.006694603 15 1 -0.015770119 0.016805509 0.013043020 16 6 0.029221884 0.025254906 -0.032120699 17 1 0.019175485 -0.009712564 0.013127676 18 1 -0.021577982 -0.007531772 0.016956364 19 6 0.017095199 0.182055085 -0.068919108 20 6 0.155428659 -0.121684314 0.003245411 21 8 0.035462325 -0.011688430 -0.052418805 22 8 -0.055273326 -0.042047299 0.025462411 23 8 -0.077050397 -0.003716207 0.014314314 ------------------------------------------------------------------- Cartesian Forces: Max 0.182055085 RMS 0.046432446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118384499 RMS 0.019195986 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. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.13256 -0.03045 -0.00311 -0.00013 0.00154 Eigenvalues --- 0.00422 0.00952 0.01046 0.01352 0.01413 Eigenvalues --- 0.01576 0.01823 0.02019 0.02286 0.02464 Eigenvalues --- 0.02811 0.02878 0.03122 0.03301 0.03462 Eigenvalues --- 0.03634 0.03752 0.03921 0.04064 0.04429 Eigenvalues --- 0.04752 0.05552 0.06231 0.06703 0.07362 Eigenvalues --- 0.07464 0.07816 0.08806 0.09399 0.09637 Eigenvalues --- 0.10118 0.11634 0.12593 0.14568 0.15405 Eigenvalues --- 0.19788 0.20675 0.24998 0.26423 0.28792 Eigenvalues --- 0.33899 0.34101 0.37783 0.39329 0.39759 Eigenvalues --- 0.40002 0.40055 0.40182 0.40578 0.40966 Eigenvalues --- 0.41851 0.44622 0.45519 0.45748 0.52771 Eigenvalues --- 0.55186 1.13142 1.16400 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R1 R7 1 0.64792 0.57097 -0.18741 -0.15892 -0.15633 R2 D60 D34 D6 D58 1 0.12814 -0.09462 0.08736 -0.08061 0.07437 RFO step: Lambda0=3.795225908D-04 Lambda=-2.09394589D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04373418 RMS(Int)= 0.00346462 Iteration 2 RMS(Cart)= 0.00243090 RMS(Int)= 0.00196119 Iteration 3 RMS(Cart)= 0.00001357 RMS(Int)= 0.00196113 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00196113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82217 -0.06219 0.00000 -0.05757 -0.05712 2.76505 R2 2.67924 -0.01284 0.00000 0.00822 0.00911 2.68835 R3 2.03761 0.01020 0.00000 0.00600 0.00600 2.04361 R4 4.59832 -0.03575 0.00000 -0.01958 -0.02016 4.57816 R5 2.04070 0.01522 0.00000 0.00940 0.00940 2.05010 R6 2.83789 -0.00387 0.00000 0.00044 0.00069 2.83858 R7 2.76045 -0.05381 0.00000 -0.04042 -0.04007 2.72038 R8 4.70089 -0.03873 0.00000 -0.02003 -0.02030 4.68059 R9 2.04077 0.01562 0.00000 0.00937 0.00937 2.05014 R10 2.88575 -0.02516 0.00000 -0.01340 -0.01296 2.87279 R11 2.03719 0.00952 0.00000 0.00588 0.00588 2.04307 R12 2.02842 0.00715 0.00000 0.00334 0.00334 2.03177 R13 2.84062 -0.01908 0.00000 -0.06744 -0.07053 2.77009 R14 2.93906 0.01919 0.00000 -0.00772 -0.00721 2.93184 R15 2.02777 0.01062 0.00000 0.00205 0.00205 2.02982 R16 2.90848 0.03081 0.00000 -0.02271 -0.02342 2.88506 R17 2.05056 0.02625 0.00000 0.01351 0.01351 2.06407 R18 2.04997 0.02455 0.00000 0.01249 0.01249 2.06246 R19 2.87125 -0.00901 0.00000 -0.00467 -0.00386 2.86739 R20 2.04796 0.02485 0.00000 0.01234 0.01234 2.06030 R21 2.05227 0.02766 0.00000 0.01403 0.01403 2.06630 R22 2.98031 0.11838 0.00000 0.16231 0.15239 3.13270 R23 2.71541 0.04900 0.00000 -0.01100 -0.00329 2.71213 R24 2.36384 0.00482 0.00000 -0.01045 -0.01045 2.35339 R25 2.75262 0.03637 0.00000 -0.04309 -0.03782 2.71480 R26 2.36243 -0.00038 0.00000 -0.00796 -0.00796 2.35447 A1 2.03404 -0.00016 0.00000 -0.00416 -0.00400 2.03003 A2 2.13797 -0.00387 0.00000 0.00195 0.00186 2.13984 A3 2.11111 0.00403 0.00000 0.00224 0.00217 2.11328 A4 1.83687 -0.01312 0.00000 -0.01730 -0.01772 1.81915 A5 2.00606 0.00777 0.00000 0.00720 0.00721 2.01327 A6 1.84379 0.01323 0.00000 0.02261 0.02246 1.86626 A7 1.86520 -0.00640 0.00000 -0.00541 -0.00493 1.86027 A8 1.99534 -0.00417 0.00000 -0.00726 -0.00750 1.98783 A9 1.91914 0.00231 0.00000 -0.00046 -0.00049 1.91864 A10 1.77696 -0.01727 0.00000 -0.02263 -0.02258 1.75438 A11 2.04822 0.00960 0.00000 0.00964 0.00959 2.05781 A12 1.99007 0.01205 0.00000 0.01647 0.01609 2.00615 A13 1.89327 -0.00573 0.00000 -0.00512 -0.00472 1.88855 A14 1.85673 0.00065 0.00000 -0.00157 -0.00202 1.85470 A15 1.88460 -0.00197 0.00000 -0.00037 -0.00031 1.88428 A16 1.97768 0.01009 0.00000 0.00562 0.00563 1.98331 A17 2.14087 -0.00244 0.00000 -0.00315 -0.00315 2.13771 A18 2.16442 -0.00768 0.00000 -0.00252 -0.00253 2.16189 A19 1.94277 0.00020 0.00000 -0.01635 -0.01592 1.92685 A20 1.79109 -0.00125 0.00000 0.00285 0.00363 1.79472 A21 1.82230 -0.01642 0.00000 -0.01745 -0.01724 1.80506 A22 2.25509 -0.00198 0.00000 0.00810 0.00667 2.26177 A23 2.01735 -0.01014 0.00000 -0.02158 -0.02180 1.99555 A24 1.56788 0.02934 0.00000 0.04838 0.04750 1.61538 A25 1.80183 0.00085 0.00000 0.00646 0.00686 1.80869 A26 1.84592 -0.00379 0.00000 -0.01100 -0.01049 1.83543 A27 1.98887 -0.01452 0.00000 -0.00670 -0.00545 1.98342 A28 2.21055 0.00131 0.00000 0.00113 0.00017 2.21072 A29 1.62017 0.01712 0.00000 0.03083 0.02979 1.64995 A30 1.99059 -0.00197 0.00000 -0.01715 -0.01764 1.97294 A31 1.83543 0.00319 0.00000 0.00254 0.00246 1.83789 A32 1.96224 -0.00279 0.00000 -0.00099 -0.00106 1.96118 A33 1.94535 -0.00452 0.00000 -0.00541 -0.00511 1.94025 A34 1.91502 -0.00156 0.00000 -0.00205 -0.00201 1.91301 A35 1.94982 0.00245 0.00000 0.00143 0.00122 1.95104 A36 1.85777 0.00313 0.00000 0.00433 0.00436 1.86213 A37 1.92060 -0.00147 0.00000 -0.00048 -0.00058 1.92002 A38 1.98772 0.00023 0.00000 0.00123 0.00126 1.98898 A39 1.82648 0.00083 0.00000 -0.00171 -0.00169 1.82479 A40 1.89738 0.00372 0.00000 0.00231 0.00232 1.89970 A41 1.92133 -0.00197 0.00000 0.00046 0.00051 1.92183 A42 1.90923 -0.00163 0.00000 -0.00199 -0.00201 1.90723 A43 1.53139 -0.02056 0.00000 -0.02441 -0.02394 1.50744 A44 1.54620 0.05512 0.00000 0.13432 0.13112 1.67732 A45 2.30984 0.01744 0.00000 0.00812 0.00617 2.31602 A46 2.36388 0.01724 0.00000 0.04837 0.04654 2.41042 A47 1.72457 0.00124 0.00000 0.01092 0.01306 1.73764 A48 1.56072 -0.02590 0.00000 -0.05395 -0.05250 1.50822 A49 1.60641 0.05019 0.00000 0.10842 0.10678 1.71319 A50 2.30978 0.01530 0.00000 0.00638 0.00416 2.31394 A51 2.34704 0.02280 0.00000 0.07492 0.07275 2.41979 A52 1.71997 -0.00221 0.00000 0.01364 0.01641 1.73637 D1 -1.23847 -0.00752 0.00000 -0.00716 -0.00645 -1.24492 D2 2.99771 0.00482 0.00000 0.00704 0.00744 3.00516 D3 0.87877 -0.01232 0.00000 -0.01297 -0.01306 0.86571 D4 1.91488 -0.00694 0.00000 -0.01004 -0.00954 1.90534 D5 -0.13212 0.00540 0.00000 0.00415 0.00435 -0.12777 D6 -2.25107 -0.01174 0.00000 -0.01585 -0.01615 -2.26722 D7 0.12921 0.00051 0.00000 -0.00080 -0.00073 0.12848 D8 -3.03404 -0.00096 0.00000 -0.00327 -0.00333 -3.03737 D9 -3.02395 -0.00012 0.00000 0.00204 0.00231 -3.02164 D10 0.09599 -0.00159 0.00000 -0.00043 -0.00029 0.09569 D11 -3.03629 0.00012 0.00000 0.00653 0.00555 -3.03074 D12 0.77711 0.00380 0.00000 0.00674 0.00661 0.78372 D13 -0.84816 -0.02304 0.00000 -0.04113 -0.04043 -0.88859 D14 -0.89587 -0.00115 0.00000 0.00288 0.00214 -0.89373 D15 2.91753 0.00253 0.00000 0.00310 0.00320 2.92073 D16 1.29226 -0.02431 0.00000 -0.04478 -0.04383 1.24842 D17 1.23175 -0.00550 0.00000 -0.00624 -0.00670 1.22505 D18 -1.23804 -0.00182 0.00000 -0.00603 -0.00564 -1.24368 D19 -2.86331 -0.02866 0.00000 -0.05390 -0.05268 -2.91599 D20 -1.15876 0.01266 0.00000 0.01404 0.01441 -1.14435 D21 2.98906 0.00876 0.00000 0.01051 0.01091 2.99998 D22 0.90492 0.01009 0.00000 0.01339 0.01378 0.91871 D23 0.85235 0.00289 0.00000 0.00350 0.00300 0.85535 D24 -1.28301 -0.00101 0.00000 -0.00003 -0.00049 -1.28351 D25 2.91603 0.00031 0.00000 0.00286 0.00238 2.91841 D26 2.95013 -0.00654 0.00000 -0.00879 -0.00876 2.94137 D27 0.81477 -0.01044 0.00000 -0.01232 -0.01226 0.80252 D28 -1.26936 -0.00912 0.00000 -0.00943 -0.00939 -1.27875 D29 1.10186 0.00619 0.00000 0.00401 0.00344 1.10530 D30 -2.01774 0.00761 0.00000 0.00652 0.00609 -2.01165 D31 -3.11816 -0.00803 0.00000 -0.01319 -0.01331 -3.13147 D32 0.04543 -0.00662 0.00000 -0.01068 -0.01066 0.03477 D33 -0.88995 0.01032 0.00000 0.01196 0.01232 -0.87763 D34 2.27364 0.01173 0.00000 0.01448 0.01497 2.28860 D35 -1.29117 0.00133 0.00000 -0.00515 -0.00473 -1.29589 D36 2.64069 0.00154 0.00000 -0.00387 -0.00283 2.63786 D37 0.44030 0.01671 0.00000 0.03098 0.03082 0.47113 D38 2.82101 0.00243 0.00000 -0.00145 -0.00147 2.81954 D39 0.46968 0.00264 0.00000 -0.00017 0.00043 0.47011 D40 -1.73071 0.01781 0.00000 0.03468 0.03408 -1.69663 D41 0.79745 0.00718 0.00000 0.00229 0.00222 0.79966 D42 -1.55388 0.00739 0.00000 0.00357 0.00411 -1.54977 D43 2.52891 0.02256 0.00000 0.03842 0.03777 2.56668 D44 2.68432 -0.01516 0.00000 -0.01349 -0.01367 2.67065 D45 -1.51586 -0.01656 0.00000 -0.01491 -0.01514 -1.53100 D46 0.56850 -0.01761 0.00000 -0.01380 -0.01383 0.55466 D47 0.74030 -0.00073 0.00000 0.00652 0.00685 0.74715 D48 2.82330 -0.00213 0.00000 0.00510 0.00538 2.82868 D49 -1.37553 -0.00318 0.00000 0.00621 0.00669 -1.36884 D50 -1.28909 0.00653 0.00000 0.01343 0.01349 -1.27560 D51 0.79391 0.00513 0.00000 0.01201 0.01202 0.80593 D52 2.87827 0.00408 0.00000 0.01311 0.01333 2.89159 D53 0.24267 0.00153 0.00000 0.00439 0.00430 0.24697 D54 2.36374 -0.00213 0.00000 -0.00411 -0.00376 2.35998 D55 -1.77175 0.01165 0.00000 0.00153 -0.00007 -1.77182 D56 -2.05342 0.00485 0.00000 0.01934 0.01905 -2.03437 D57 0.06766 0.00118 0.00000 0.01084 0.01098 0.07864 D58 2.21535 0.01496 0.00000 0.01649 0.01467 2.23002 D59 2.07066 -0.00861 0.00000 -0.00219 -0.00180 2.06886 D60 -2.09145 -0.01228 0.00000 -0.01070 -0.00987 -2.10132 D61 0.05624 0.00150 0.00000 -0.00505 -0.00618 0.05007 D62 1.74278 0.00567 0.00000 0.02308 0.02347 1.76625 D63 2.72581 -0.00905 0.00000 -0.01553 -0.02461 2.70120 D64 -1.75074 0.03929 0.00000 0.10741 0.10553 -1.64521 D65 -2.40026 -0.01232 0.00000 -0.02360 -0.02084 -2.42110 D66 -1.41722 -0.02703 0.00000 -0.06221 -0.06892 -1.48614 D67 0.38941 0.02130 0.00000 0.06073 0.06122 0.45063 D68 -0.05482 0.00017 0.00000 0.00839 0.00877 -0.04605 D69 0.92822 -0.01455 0.00000 -0.03023 -0.03931 0.88890 D70 2.73485 0.03379 0.00000 0.09272 0.09083 2.82567 D71 -1.90263 -0.00619 0.00000 -0.01254 -0.01220 -1.91482 D72 -2.90795 0.01523 0.00000 0.04335 0.05081 -2.85714 D73 1.61849 -0.03987 0.00000 -0.09663 -0.09522 1.52327 D74 -0.05551 0.00031 0.00000 0.00809 0.00860 -0.04690 D75 -1.06083 0.02174 0.00000 0.06399 0.07161 -0.98921 D76 -2.81758 -0.03337 0.00000 -0.07600 -0.07441 -2.89199 D77 2.25844 0.01209 0.00000 0.02134 0.01961 2.27805 D78 1.25311 0.03351 0.00000 0.07724 0.08262 1.33574 D79 -0.50363 -0.02159 0.00000 -0.06275 -0.06341 -0.56704 D80 0.45055 -0.00213 0.00000 -0.00863 -0.00868 0.44187 D81 2.63844 -0.00028 0.00000 -0.00581 -0.00588 2.63257 D82 -1.55371 -0.00117 0.00000 -0.00655 -0.00660 -1.56031 D83 -1.59720 -0.00479 0.00000 -0.00923 -0.00922 -1.60643 D84 0.59069 -0.00294 0.00000 -0.00641 -0.00642 0.58427 D85 2.68172 -0.00382 0.00000 -0.00715 -0.00714 2.67458 D86 2.59588 -0.00625 0.00000 -0.01027 -0.01022 2.58566 D87 -1.49941 -0.00440 0.00000 -0.00745 -0.00742 -1.50683 D88 0.59162 -0.00528 0.00000 -0.00819 -0.00814 0.58348 D89 0.05358 -0.00105 0.00000 -0.00899 -0.00932 0.04426 D90 -2.72288 -0.03282 0.00000 -0.07089 -0.07279 -2.79567 D91 2.79427 0.03406 0.00000 0.06268 0.06419 2.85846 D92 0.01781 0.00229 0.00000 0.00079 0.00072 0.01853 Item Value Threshold Converged? Maximum Force 0.118384 0.000450 NO RMS Force 0.019196 0.000300 NO Maximum Displacement 0.238652 0.001800 NO RMS Displacement 0.043412 0.001200 NO Predicted change in Energy=-8.517556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324014 0.278587 -0.618444 2 6 0 -2.073829 -0.040872 0.071445 3 6 0 -2.702971 2.531894 -0.093877 4 6 0 -3.706180 1.648868 -0.628828 5 1 0 -3.937760 -0.475793 -1.091431 6 1 0 -4.654149 1.984258 -1.025999 7 6 0 -0.349483 0.854660 -1.375596 8 1 0 0.624365 0.576434 -1.014776 9 6 0 -0.873094 2.178413 -1.725274 10 1 0 -0.325164 3.102203 -1.737390 11 1 0 -2.926500 3.592958 -0.059896 12 1 0 -1.863556 -1.099022 0.185614 13 6 0 -2.148757 2.125891 1.262245 14 1 0 -1.140491 2.544346 1.298628 15 1 0 -2.740390 2.523578 2.088676 16 6 0 -2.138238 0.616830 1.420375 17 1 0 -1.322600 0.338387 2.088118 18 1 0 -3.085941 0.276842 1.846839 19 6 0 -1.359768 1.754140 -3.108738 20 6 0 -0.707098 0.269068 -2.767083 21 8 0 -0.089159 1.280512 -3.578863 22 8 0 -0.323861 -0.746991 -3.377903 23 8 0 -1.723723 2.398595 -4.110306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463204 0.000000 3 C 2.395467 2.653729 0.000000 4 C 1.422613 2.451565 1.439561 0.000000 5 H 1.081429 2.239571 3.400882 2.186736 0.000000 6 H 2.201062 3.458842 2.230662 1.081147 2.563073 7 C 3.122976 2.422658 3.161460 3.529284 3.837524 8 H 3.979383 2.973414 3.967751 4.478022 4.682525 9 C 3.292632 3.097610 2.476864 3.083664 4.103504 10 H 4.268250 4.025995 2.946244 3.843483 5.125444 11 H 3.384531 3.734838 1.084885 2.170500 4.317574 12 H 2.162696 1.084865 3.737149 3.407268 2.514276 13 C 2.886304 2.473556 1.520216 2.495850 3.938157 14 H 3.684644 3.010057 2.092980 3.331624 4.760077 15 H 3.564982 3.330154 2.182889 3.013750 4.532438 16 C 2.382699 1.502109 2.505864 2.778988 3.277388 17 H 3.366707 2.185212 3.387920 3.844555 4.196604 18 H 2.476752 2.068172 2.999717 2.897598 3.150474 19 C 3.498155 3.720957 3.390942 3.415653 3.960830 20 C 3.385999 3.165637 4.031119 3.933252 3.714809 21 O 4.498024 4.360013 4.532449 4.682011 4.907510 22 O 4.203254 3.931793 5.214986 4.973694 4.285064 23 O 4.387308 4.853928 4.136230 4.075895 4.719923 6 7 8 9 10 6 H 0.000000 7 C 4.464119 0.000000 8 H 5.463040 1.075165 0.000000 9 C 3.850072 1.465867 2.305109 0.000000 10 H 4.527250 2.276607 2.793436 1.074133 0.000000 11 H 2.550694 3.983762 4.756033 2.998482 3.133971 12 H 4.331516 2.923468 3.230764 3.920981 4.869793 13 C 3.396043 3.436804 3.908433 3.248898 3.643691 14 H 4.250104 3.260706 3.512724 3.057677 3.192705 15 H 3.695205 4.528013 4.974370 4.260533 4.561459 16 C 3.766220 3.327712 3.682875 3.732860 4.408605 17 H 4.848282 3.634667 3.670870 4.257899 4.823699 18 H 3.691577 4.266868 4.695207 4.612229 5.333972 19 C 3.904319 2.198528 3.115839 1.526707 2.183638 20 C 4.642463 1.551464 2.222126 2.181403 3.038552 21 O 5.277452 2.259093 2.753067 2.203763 2.601015 22 O 5.634054 2.564210 2.869660 3.404531 4.184206 23 O 4.274578 3.427961 4.291398 2.541738 2.842845 11 12 13 14 15 11 H 0.000000 12 H 4.817136 0.000000 13 C 2.122552 3.411823 0.000000 14 H 2.476894 3.877596 1.092258 0.000000 15 H 2.407192 4.184938 1.091409 1.784456 0.000000 16 C 3.416123 2.131720 1.517360 2.173854 2.108293 17 H 4.216478 2.445056 2.135362 2.350045 2.604839 18 H 3.828535 2.479293 2.153844 3.037578 2.285981 19 C 3.889902 4.387151 4.457151 4.483011 5.432427 20 C 4.827302 3.453619 4.664939 4.679179 5.726734 21 O 5.077503 4.793949 5.328502 5.147085 6.379281 22 O 6.051285 3.897851 5.754534 5.776653 6.813201 23 O 4.390785 5.541463 5.396232 5.442239 6.283041 16 17 18 19 20 16 C 0.000000 17 H 1.090265 0.000000 18 H 1.093437 1.780836 0.000000 19 C 4.734170 5.386377 5.451590 0.000000 20 C 4.438908 4.894550 5.191072 1.657753 0.000000 21 O 5.443490 5.875682 6.279036 1.435196 1.436612 22 O 5.308055 5.661529 5.997937 2.720516 1.245932 23 O 5.825371 6.544144 6.468775 1.245361 2.715265 21 22 23 21 O 0.000000 22 O 2.050911 0.000000 23 O 2.050449 3.520048 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 1.359545 -0.357494 1.497317 2 6 0 1.434345 -1.274079 0.359230 3 6 0 1.708565 1.307938 -0.188738 4 6 0 1.595733 1.017002 1.216595 5 1 0 1.145711 -0.693235 2.502823 6 1 0 1.658554 1.765885 1.993838 7 6 0 -0.548876 -0.774224 -0.939328 8 1 0 -0.652016 -1.472933 -1.749975 9 6 0 -0.562342 0.691408 -0.961865 10 1 0 -0.748773 1.318091 -1.814082 11 1 0 1.898788 2.335293 -0.480855 12 1 0 1.383824 -2.328794 0.608137 13 6 0 2.674918 0.416825 -0.952372 14 1 0 2.306547 0.406683 -1.980588 15 1 0 3.696713 0.799891 -0.933157 16 6 0 2.721129 -0.978058 -0.356934 17 1 0 2.962381 -1.690179 -1.146465 18 1 0 3.487027 -1.029294 0.421769 19 6 0 -1.632771 0.818938 0.119224 20 6 0 -1.691056 -0.837758 0.108732 21 8 0 -2.624583 0.029917 -0.554232 22 8 0 -2.467546 -1.748447 0.455222 23 8 0 -2.344607 1.769230 0.494934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041098 0.6144543 0.5464499 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 455.1851136763 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) = 0.311018872912 A.U. after 19 cycles Convg = 0.6006D-08 -V/T = 1.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047402833 0.022243730 0.017858581 2 6 -0.075396581 0.002849695 -0.013138623 3 6 -0.056382196 -0.028316479 0.016786859 4 6 0.064547032 -0.006608106 0.018029316 5 1 0.000576735 -0.006842110 -0.009776310 6 1 -0.002598248 0.004990347 -0.011464614 7 6 -0.072600137 0.037318676 -0.003511133 8 1 -0.001480919 -0.007566889 0.019149465 9 6 -0.022118145 -0.062554461 0.053593492 10 1 -0.007441778 0.016984972 0.015563252 11 1 0.006279223 0.015077325 -0.017113922 12 1 0.017851549 -0.010824241 -0.013841238 13 6 0.009167562 -0.014577845 -0.041789984 14 1 0.020337947 0.005669925 0.006983384 15 1 -0.013181880 0.014738664 0.009500371 16 6 0.028510503 0.022414487 -0.026242562 17 1 0.015413868 -0.008544473 0.009867085 18 1 -0.016732942 -0.006140001 0.014666257 19 6 0.027342065 0.174963334 -0.074957727 20 6 0.153658977 -0.114069822 0.000196686 21 8 0.000808022 -0.009790843 -0.020960070 22 8 -0.051687363 -0.042174201 0.031054078 23 8 -0.072276128 0.000758317 0.019547355 ------------------------------------------------------------------- Cartesian Forces: Max 0.174963334 RMS 0.042614047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106940377 RMS 0.016367086 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. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13552 -0.00928 -0.00063 0.00045 0.00185 Eigenvalues --- 0.00407 0.00959 0.01043 0.01362 0.01427 Eigenvalues --- 0.01576 0.01832 0.02003 0.02284 0.02464 Eigenvalues --- 0.02838 0.02883 0.03117 0.03310 0.03487 Eigenvalues --- 0.03691 0.03762 0.03910 0.04198 0.04412 Eigenvalues --- 0.05240 0.05801 0.06205 0.06674 0.07346 Eigenvalues --- 0.07454 0.07782 0.08800 0.09384 0.09629 Eigenvalues --- 0.09919 0.11542 0.12469 0.15284 0.15434 Eigenvalues --- 0.19762 0.20775 0.24953 0.27595 0.28946 Eigenvalues --- 0.33948 0.34116 0.37765 0.39592 0.39832 Eigenvalues --- 0.40024 0.40061 0.40182 0.40579 0.40966 Eigenvalues --- 0.41848 0.44610 0.45354 0.45960 0.54441 Eigenvalues --- 0.55387 1.13300 1.16405 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R1 R7 1 -0.63384 -0.56019 0.20450 0.16099 0.15715 R2 D60 D34 A46 D6 1 -0.13173 0.09648 -0.09088 -0.08609 0.08439 RFO step: Lambda0=3.751169565D-03 Lambda=-1.72298184D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.04696615 RMS(Int)= 0.00229718 Iteration 2 RMS(Cart)= 0.00320625 RMS(Int)= 0.00069541 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00069540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76505 -0.04820 0.00000 -0.01110 -0.01118 2.75387 R2 2.68835 -0.00595 0.00000 -0.00245 -0.00219 2.68616 R3 2.04361 0.00872 0.00000 0.00509 0.00509 2.04869 R4 4.57816 -0.02895 0.00000 -0.22448 -0.22451 4.35365 R5 2.05010 0.01256 0.00000 0.00819 0.00819 2.05829 R6 2.83858 -0.00251 0.00000 0.00261 0.00279 2.84137 R7 2.72038 -0.04303 0.00000 -0.02691 -0.02662 2.69376 R8 4.68059 -0.03124 0.00000 0.01218 0.01174 4.69234 R9 2.05014 0.01292 0.00000 0.00657 0.00657 2.05671 R10 2.87279 -0.01866 0.00000 -0.01149 -0.01115 2.86164 R11 2.04307 0.00804 0.00000 0.00522 0.00522 2.04829 R12 2.03177 0.00704 0.00000 0.00550 0.00550 2.03726 R13 2.77009 -0.01449 0.00000 -0.01579 -0.01707 2.75302 R14 2.93184 0.00756 0.00000 -0.02069 -0.02067 2.91117 R15 2.02982 0.01064 0.00000 0.00519 0.00519 2.03501 R16 2.88506 0.01848 0.00000 0.00093 0.00085 2.88591 R17 2.06407 0.02118 0.00000 0.01108 0.01108 2.07515 R18 2.06246 0.01971 0.00000 0.01029 0.01029 2.07276 R19 2.86739 -0.00463 0.00000 -0.00127 -0.00066 2.86673 R20 2.06030 0.01976 0.00000 0.00945 0.00945 2.06976 R21 2.06630 0.02213 0.00000 0.01115 0.01115 2.07744 R22 3.13270 0.10694 0.00000 0.11649 0.11317 3.24587 R23 2.71213 0.03181 0.00000 -0.02504 -0.02305 2.68908 R24 2.35339 0.00579 0.00000 -0.00860 -0.00860 2.34479 R25 2.71480 0.02718 0.00000 -0.01522 -0.01269 2.70211 R26 2.35447 0.00327 0.00000 -0.00807 -0.00807 2.34640 A1 2.03003 0.00017 0.00000 0.00209 0.00212 2.03215 A2 2.13984 -0.00260 0.00000 -0.00424 -0.00426 2.13558 A3 2.11328 0.00243 0.00000 0.00218 0.00216 2.11544 A4 1.81915 -0.01299 0.00000 0.00123 0.00125 1.82040 A5 2.01327 0.00759 0.00000 -0.00493 -0.00490 2.00838 A6 1.86626 0.01273 0.00000 0.00675 0.00633 1.87259 A7 1.86027 -0.00551 0.00000 -0.01597 -0.01590 1.84437 A8 1.98783 -0.00582 0.00000 0.01406 0.01383 2.00167 A9 1.91864 0.00295 0.00000 -0.00044 -0.00012 1.91852 A10 1.75438 -0.01547 0.00000 -0.02555 -0.02545 1.72893 A11 2.05781 0.00843 0.00000 0.01518 0.01478 2.07259 A12 2.00615 0.01103 0.00000 0.01833 0.01759 2.02374 A13 1.88855 -0.00533 0.00000 0.00880 0.00928 1.89782 A14 1.85470 -0.00160 0.00000 -0.03313 -0.03346 1.82125 A15 1.88428 -0.00046 0.00000 0.00717 0.00702 1.89130 A16 1.98331 0.00871 0.00000 0.00512 0.00547 1.98878 A17 2.13771 -0.00260 0.00000 -0.00152 -0.00170 2.13601 A18 2.16189 -0.00615 0.00000 -0.00363 -0.00381 2.15808 A19 1.92685 -0.00052 0.00000 -0.02774 -0.02753 1.89932 A20 1.79472 0.00049 0.00000 0.02857 0.02840 1.82311 A21 1.80506 -0.01560 0.00000 -0.00143 -0.00111 1.80395 A22 2.26177 -0.00298 0.00000 -0.00877 -0.00905 2.25271 A23 1.99555 -0.00754 0.00000 -0.00460 -0.00458 1.99097 A24 1.61538 0.02491 0.00000 0.02210 0.02159 1.63697 A25 1.80869 0.00068 0.00000 -0.00746 -0.00746 1.80122 A26 1.83543 -0.00343 0.00000 0.00758 0.00807 1.84350 A27 1.98342 -0.01366 0.00000 -0.03416 -0.03388 1.94954 A28 2.21072 0.00032 0.00000 0.00606 0.00538 2.21610 A29 1.64995 0.01629 0.00000 0.02371 0.02366 1.67362 A30 1.97294 -0.00168 0.00000 -0.00264 -0.00302 1.96992 A31 1.83789 0.00301 0.00000 0.00477 0.00469 1.84258 A32 1.96118 -0.00340 0.00000 -0.00472 -0.00476 1.95642 A33 1.94025 -0.00262 0.00000 -0.00181 -0.00161 1.93863 A34 1.91301 -0.00137 0.00000 -0.00311 -0.00307 1.90994 A35 1.95104 0.00154 0.00000 -0.00249 -0.00257 1.94846 A36 1.86213 0.00272 0.00000 0.00695 0.00692 1.86905 A37 1.92002 -0.00077 0.00000 0.00313 0.00316 1.92318 A38 1.98898 -0.00028 0.00000 -0.00319 -0.00321 1.98577 A39 1.82479 0.00077 0.00000 0.00097 0.00094 1.82573 A40 1.89970 0.00377 0.00000 0.00640 0.00643 1.90613 A41 1.92183 -0.00230 0.00000 -0.00511 -0.00515 1.91668 A42 1.90723 -0.00152 0.00000 -0.00281 -0.00280 1.90443 A43 1.50744 -0.02017 0.00000 -0.03059 -0.03020 1.47724 A44 1.67732 0.02578 0.00000 0.04556 0.04474 1.72206 A45 2.31602 0.00898 0.00000 -0.01828 -0.01886 2.29715 A46 2.41042 0.02052 0.00000 0.06117 0.06068 2.47110 A47 1.73764 0.01768 0.00000 0.03711 0.03900 1.77664 A48 1.50822 -0.02099 0.00000 -0.01555 -0.01540 1.49282 A49 1.71319 0.02410 0.00000 0.05447 0.05358 1.76677 A50 2.31394 0.00542 0.00000 -0.01340 -0.01401 2.29993 A51 2.41979 0.02354 0.00000 0.04116 0.04079 2.46058 A52 1.73637 0.01761 0.00000 0.03176 0.03286 1.76923 D1 -1.24492 -0.00578 0.00000 -0.02459 -0.02429 -1.26921 D2 3.00516 0.00553 0.00000 -0.00332 -0.00323 3.00192 D3 0.86571 -0.01296 0.00000 -0.00458 -0.00460 0.86111 D4 1.90534 -0.00588 0.00000 -0.02796 -0.02774 1.87760 D5 -0.12777 0.00543 0.00000 -0.00668 -0.00668 -0.13445 D6 -2.26722 -0.01306 0.00000 -0.00794 -0.00805 -2.27527 D7 0.12848 0.00072 0.00000 -0.01711 -0.01707 0.11141 D8 -3.03737 -0.00099 0.00000 -0.01855 -0.01870 -3.05607 D9 -3.02164 0.00079 0.00000 -0.01384 -0.01369 -3.03534 D10 0.09569 -0.00092 0.00000 -0.01527 -0.01532 0.08037 D11 -3.03074 -0.00119 0.00000 0.02824 0.02764 -3.00310 D12 0.78372 0.00284 0.00000 0.03797 0.03799 0.82171 D13 -0.88859 -0.01971 0.00000 0.00742 0.00771 -0.88088 D14 -0.89373 -0.00181 0.00000 0.01537 0.01500 -0.87873 D15 2.92073 0.00222 0.00000 0.02510 0.02534 2.94607 D16 1.24842 -0.02034 0.00000 -0.00546 -0.00494 1.24348 D17 1.22505 -0.00557 0.00000 0.01233 0.01213 1.23718 D18 -1.24368 -0.00153 0.00000 0.02206 0.02248 -1.22120 D19 -2.91599 -0.02409 0.00000 -0.00849 -0.00780 -2.92379 D20 -1.14435 0.01354 0.00000 0.01601 0.01610 -1.12825 D21 2.99998 0.00939 0.00000 0.00755 0.00758 3.00756 D22 0.91871 0.01089 0.00000 0.01210 0.01213 0.93084 D23 0.85535 0.00256 0.00000 0.02930 0.02929 0.88464 D24 -1.28351 -0.00158 0.00000 0.02083 0.02077 -1.26274 D25 2.91841 -0.00008 0.00000 0.02538 0.02532 2.94373 D26 2.94137 -0.00627 0.00000 0.01791 0.01802 2.95939 D27 0.80252 -0.01042 0.00000 0.00944 0.00950 0.81202 D28 -1.27875 -0.00892 0.00000 0.01399 0.01405 -1.26470 D29 1.10530 0.00543 0.00000 -0.02279 -0.02341 1.08189 D30 -2.01165 0.00710 0.00000 -0.02137 -0.02179 -2.03344 D31 -3.13147 -0.00775 0.00000 -0.02232 -0.02271 3.12900 D32 0.03477 -0.00608 0.00000 -0.02090 -0.02110 0.01367 D33 -0.87763 0.01194 0.00000 0.02375 0.02396 -0.85367 D34 2.28860 0.01361 0.00000 0.02517 0.02558 2.31418 D35 -1.29589 0.00105 0.00000 0.04403 0.04337 -1.25253 D36 2.63786 0.00233 0.00000 0.03677 0.03663 2.67450 D37 0.47113 0.01541 0.00000 0.05600 0.05547 0.52660 D38 2.81954 0.00189 0.00000 0.03611 0.03574 2.85527 D39 0.47011 0.00318 0.00000 0.02884 0.02901 0.49911 D40 -1.69663 0.01626 0.00000 0.04808 0.04785 -1.64878 D41 0.79966 0.00580 0.00000 0.04032 0.04014 0.83980 D42 -1.54977 0.00709 0.00000 0.03305 0.03341 -1.51636 D43 2.56668 0.02017 0.00000 0.05229 0.05224 2.61892 D44 2.67065 -0.01472 0.00000 -0.01554 -0.01581 2.65484 D45 -1.53100 -0.01634 0.00000 -0.01890 -0.01920 -1.55020 D46 0.55466 -0.01698 0.00000 -0.01448 -0.01471 0.53995 D47 0.74715 -0.00045 0.00000 0.02635 0.02667 0.77382 D48 2.82868 -0.00208 0.00000 0.02300 0.02328 2.85196 D49 -1.36884 -0.00272 0.00000 0.02741 0.02777 -1.34108 D50 -1.27560 0.00673 0.00000 0.02936 0.02938 -1.24622 D51 0.80593 0.00510 0.00000 0.02600 0.02599 0.83192 D52 2.89159 0.00446 0.00000 0.03042 0.03048 2.92207 D53 0.24697 0.00147 0.00000 -0.03184 -0.03249 0.21448 D54 2.35998 -0.00257 0.00000 -0.02402 -0.02446 2.33552 D55 -1.77182 0.01065 0.00000 -0.00176 -0.00258 -1.77440 D56 -2.03437 0.00471 0.00000 -0.01409 -0.01446 -2.04882 D57 0.07864 0.00067 0.00000 -0.00627 -0.00643 0.07221 D58 2.23002 0.01390 0.00000 0.01598 0.01545 2.24547 D59 2.06886 -0.00842 0.00000 -0.02488 -0.02448 2.04438 D60 -2.10132 -0.01246 0.00000 -0.01706 -0.01646 -2.11777 D61 0.05007 0.00077 0.00000 0.00519 0.00543 0.05549 D62 1.76625 0.00584 0.00000 0.03202 0.03172 1.79797 D63 2.70120 -0.01892 0.00000 -0.01644 -0.01891 2.68229 D64 -1.64521 0.03438 0.00000 0.07940 0.07837 -1.56684 D65 -2.42110 -0.00917 0.00000 -0.00530 -0.00482 -2.42591 D66 -1.48614 -0.03392 0.00000 -0.05376 -0.05545 -1.54159 D67 0.45063 0.01938 0.00000 0.04208 0.04184 0.49247 D68 -0.04605 0.00057 0.00000 -0.00303 -0.00317 -0.04922 D69 0.88890 -0.02418 0.00000 -0.05149 -0.05380 0.83510 D70 2.82567 0.02912 0.00000 0.04435 0.04348 2.86915 D71 -1.91482 -0.00489 0.00000 0.00145 0.00182 -1.91300 D72 -2.85714 0.02073 0.00000 0.04354 0.04642 -2.81072 D73 1.52327 -0.03449 0.00000 -0.04769 -0.04622 1.47705 D74 -0.04690 0.00076 0.00000 -0.00283 -0.00297 -0.04988 D75 -0.98921 0.02638 0.00000 0.03926 0.04162 -0.94760 D76 -2.89199 -0.02885 0.00000 -0.05197 -0.05102 -2.94301 D77 2.27805 0.01100 0.00000 0.01870 0.01789 2.29594 D78 1.33574 0.03662 0.00000 0.06080 0.06248 1.39822 D79 -0.56704 -0.01860 0.00000 -0.03043 -0.03016 -0.59720 D80 0.44187 -0.00179 0.00000 -0.00270 -0.00277 0.43910 D81 2.63257 -0.00005 0.00000 -0.00018 -0.00019 2.63237 D82 -1.56031 -0.00097 0.00000 -0.00275 -0.00277 -1.56308 D83 -1.60643 -0.00484 0.00000 -0.00590 -0.00596 -1.61239 D84 0.58427 -0.00311 0.00000 -0.00338 -0.00338 0.58089 D85 2.67458 -0.00403 0.00000 -0.00595 -0.00596 2.66862 D86 2.58566 -0.00578 0.00000 -0.00507 -0.00509 2.58057 D87 -1.50683 -0.00405 0.00000 -0.00255 -0.00251 -1.50934 D88 0.58348 -0.00497 0.00000 -0.00512 -0.00509 0.57838 D89 0.04426 -0.00106 0.00000 0.00269 0.00280 0.04706 D90 -2.79567 -0.02639 0.00000 -0.03223 -0.03355 -2.82922 D91 2.85846 0.02690 0.00000 0.02843 0.02983 2.88829 D92 0.01853 0.00156 0.00000 -0.00649 -0.00652 0.01201 Item Value Threshold Converged? Maximum Force 0.106940 0.000450 NO RMS Force 0.016367 0.000300 NO Maximum Displacement 0.196709 0.001800 NO RMS Displacement 0.049081 0.001200 NO Predicted change in Energy=-5.344824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.274516 0.284575 -0.657975 2 6 0 -2.028198 -0.016166 0.034797 3 6 0 -2.728238 2.539236 -0.096205 4 6 0 -3.685205 1.645409 -0.659467 5 1 0 -3.867072 -0.481512 -1.145119 6 1 0 -4.632686 1.965407 -1.077485 7 6 0 -0.390593 0.832158 -1.345905 8 1 0 0.572971 0.526499 -0.971260 9 6 0 -0.860623 2.167518 -1.689790 10 1 0 -0.286357 3.078461 -1.681201 11 1 0 -2.957945 3.602726 -0.068725 12 1 0 -1.803394 -1.076620 0.140903 13 6 0 -2.159143 2.139164 1.248871 14 1 0 -1.157374 2.587078 1.290133 15 1 0 -2.763250 2.518916 2.081899 16 6 0 -2.103316 0.629808 1.390468 17 1 0 -1.274952 0.360474 2.054459 18 1 0 -3.044869 0.260830 1.821597 19 6 0 -1.370600 1.800563 -3.081723 20 6 0 -0.745409 0.241325 -2.723672 21 8 0 -0.179654 1.219293 -3.600087 22 8 0 -0.406651 -0.814043 -3.283286 23 8 0 -1.745288 2.502689 -4.033691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457287 0.000000 3 C 2.386944 2.652790 0.000000 4 C 1.421456 2.447142 1.425474 0.000000 5 H 1.084122 2.233877 3.394419 2.189229 0.000000 6 H 2.201320 3.456466 2.217908 1.083910 2.564790 7 C 3.014981 2.303854 3.152848 3.462231 3.721821 8 H 3.867794 2.841253 3.964191 4.413755 4.556347 9 C 3.230634 3.017600 2.483077 3.051627 4.043855 10 H 4.216857 3.944030 2.960702 3.827498 5.077628 11 H 3.384901 3.737850 1.088362 2.170017 4.320432 12 H 2.157605 1.089201 3.739783 3.404592 2.503353 13 C 2.884375 2.477210 1.514316 2.492872 3.939055 14 H 3.684961 3.018457 2.095670 3.328304 4.763314 15 H 3.572196 3.340295 2.178480 3.021275 4.542536 16 C 2.384746 1.503586 2.499328 2.781376 3.282541 17 H 3.370655 2.188212 3.388864 3.850425 4.203015 18 H 2.490297 2.074367 2.994888 2.912519 3.166780 19 C 3.434774 3.666830 3.361865 3.353922 3.897521 20 C 3.265786 3.053032 4.014423 3.856785 3.571989 21 O 4.371257 4.260969 4.529317 4.595400 4.745171 22 O 4.040282 3.778320 5.176073 4.866441 4.081281 23 O 4.319031 4.793461 4.058488 3.985423 4.663826 6 7 8 9 10 6 H 0.000000 7 C 4.399052 0.000000 8 H 5.401908 1.078073 0.000000 9 C 3.826778 1.456836 2.294432 0.000000 10 H 4.527023 2.273580 2.784775 1.076881 0.000000 11 H 2.550131 3.987297 4.769183 3.014371 3.164224 12 H 4.329353 2.801792 3.074737 3.842484 4.783949 13 C 3.400079 3.401308 3.872224 3.212894 3.602072 14 H 4.250869 3.258282 3.514823 3.023910 3.135116 15 H 3.712529 4.497166 4.941850 4.238999 4.539715 16 C 3.777874 3.234518 3.570847 3.660168 4.328093 17 H 4.864079 3.545004 3.549276 4.178095 4.724397 18 H 3.719062 4.171890 4.578143 4.553705 5.274279 19 C 3.832147 2.216143 3.139230 1.527158 2.184049 20 C 4.559969 1.540526 2.211424 2.189156 3.057256 21 O 5.172011 2.296890 2.820840 2.238768 2.673951 22 O 5.518177 2.542377 2.846432 3.411015 4.211025 23 O 4.167121 3.442392 4.319506 2.527616 2.827402 11 12 13 14 15 11 H 0.000000 12 H 4.824232 0.000000 13 C 2.125125 3.419857 0.000000 14 H 2.473882 3.893682 1.098121 0.000000 15 H 2.416140 4.197222 1.096856 1.791752 0.000000 16 C 3.420216 2.136180 1.517011 2.176184 2.117148 17 H 4.225231 2.450753 2.143480 2.357071 2.621956 18 H 3.840461 2.480880 2.154220 3.042453 2.290419 19 C 3.853000 4.341753 4.414804 4.447156 5.396156 20 C 4.821107 3.325974 4.624017 4.667216 5.687936 21 O 5.086272 4.680038 5.317605 5.171172 6.375653 22 O 6.029125 3.707413 5.686221 5.748685 6.741468 23 O 4.289705 5.499279 5.311204 5.356852 6.199754 16 17 18 19 20 16 C 0.000000 17 H 1.095268 0.000000 18 H 1.099335 1.787948 0.000000 19 C 4.680602 5.335108 5.405229 0.000000 20 C 4.349826 4.808862 5.093856 1.717640 0.000000 21 O 5.380856 5.823327 6.206670 1.423000 1.429896 22 O 5.177583 5.533983 5.845971 2.793920 1.241662 23 O 5.749554 6.471157 6.403065 1.240812 2.798155 21 22 23 21 O 0.000000 22 O 2.070349 0.000000 23 O 2.070344 3.654554 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 1.266325 -0.398730 1.471992 2 6 0 1.360533 -1.273782 0.310487 3 6 0 1.709031 1.319831 -0.124274 4 6 0 1.529550 0.980139 1.248450 5 1 0 1.014631 -0.769705 2.459082 6 1 0 1.563006 1.703040 2.055392 7 6 0 -0.509589 -0.767936 -0.936312 8 1 0 -0.588070 -1.473540 -1.747610 9 6 0 -0.534670 0.688028 -0.980022 10 1 0 -0.699973 1.307266 -1.845408 11 1 0 1.903130 2.358394 -0.385509 12 1 0 1.290005 -2.338715 0.527981 13 6 0 2.668078 0.444607 -0.903612 14 1 0 2.323749 0.485057 -1.945568 15 1 0 3.700433 0.810687 -0.845984 16 6 0 2.668070 -0.975144 -0.369169 17 1 0 2.910704 -1.666675 -1.183126 18 1 0 3.422163 -1.074605 0.424550 19 6 0 -1.614321 0.858290 0.086549 20 6 0 -1.656027 -0.858843 0.088694 21 8 0 -2.616985 0.028579 -0.488928 22 8 0 -2.377873 -1.805844 0.440620 23 8 0 -2.275350 1.847271 0.439495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4806955 0.6399183 0.5585213 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 456.8953670782 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) = 0.257950370562 A.U. after 18 cycles Convg = 0.4765D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034619598 0.025852705 0.013356807 2 6 -0.058962115 -0.000390240 -0.012662824 3 6 -0.040372341 -0.018588394 0.015123222 4 6 0.052297163 -0.016230042 0.012909508 5 1 0.000868984 -0.005378723 -0.008487618 6 1 -0.001674972 0.004138947 -0.010466857 7 6 -0.068084919 0.029962790 -0.000051577 8 1 -0.001957597 -0.006496375 0.017632767 9 6 -0.028976979 -0.051254387 0.045915554 10 1 -0.007043844 0.014385314 0.014667358 11 1 0.005956726 0.012659302 -0.016430241 12 1 0.016582658 -0.008238989 -0.012757554 13 6 0.010912752 -0.012375525 -0.035805274 14 1 0.016331465 0.004776200 0.006651181 15 1 -0.011080740 0.012272178 0.007372921 16 6 0.025219585 0.020001771 -0.021724409 17 1 0.012800069 -0.006824589 0.007426419 18 1 -0.012968724 -0.005618185 0.012748269 19 6 0.035352987 0.171181489 -0.065668844 20 6 0.146993058 -0.114345535 -0.002433719 21 8 -0.017017243 -0.017156650 -0.013282399 22 8 -0.046718498 -0.034368195 0.028186386 23 8 -0.063077073 0.002035133 0.017780925 ------------------------------------------------------------------- Cartesian Forces: Max 0.171181489 RMS 0.039436864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100445316 RMS 0.014878557 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. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14149 -0.00648 -0.00221 0.00109 0.00229 Eigenvalues --- 0.00529 0.00977 0.01046 0.01351 0.01425 Eigenvalues --- 0.01576 0.01805 0.01978 0.02282 0.02465 Eigenvalues --- 0.02825 0.02856 0.03106 0.03311 0.03471 Eigenvalues --- 0.03690 0.03752 0.03896 0.04230 0.04377 Eigenvalues --- 0.05021 0.05638 0.06166 0.06660 0.07337 Eigenvalues --- 0.07446 0.07775 0.08764 0.09374 0.09640 Eigenvalues --- 0.09895 0.11602 0.12487 0.15378 0.15887 Eigenvalues --- 0.19741 0.20875 0.25127 0.27499 0.29090 Eigenvalues --- 0.33763 0.34156 0.37778 0.39559 0.39819 Eigenvalues --- 0.40014 0.40058 0.40182 0.40579 0.40969 Eigenvalues --- 0.41858 0.44446 0.44739 0.45817 0.53904 Eigenvalues --- 0.55046 1.13134 1.16140 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R1 R7 1 -0.61398 -0.60629 0.20719 0.16232 0.15721 R2 D60 D34 D6 D58 1 -0.13482 0.08975 -0.08180 0.08033 -0.07396 RFO step: Lambda0=3.237006151D-05 Lambda=-1.63444549D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04562945 RMS(Int)= 0.00170001 Iteration 2 RMS(Cart)= 0.00136886 RMS(Int)= 0.00098920 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00098920 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75387 -0.03572 0.00000 -0.03852 -0.03806 2.71581 R2 2.68616 -0.00891 0.00000 -0.00005 0.00052 2.68669 R3 2.04869 0.00714 0.00000 0.00555 0.00555 2.05425 R4 4.35365 -0.03188 0.00000 0.08706 0.08666 4.44031 R5 2.05829 0.01020 0.00000 0.00504 0.00504 2.06333 R6 2.84137 -0.00202 0.00000 -0.00482 -0.00432 2.83704 R7 2.69376 -0.02774 0.00000 -0.00921 -0.00914 2.68461 R8 4.69234 -0.03497 0.00000 -0.18402 -0.18427 4.50806 R9 2.05671 0.01070 0.00000 0.00785 0.00785 2.06455 R10 2.86164 -0.01459 0.00000 -0.00488 -0.00485 2.85680 R11 2.04829 0.00672 0.00000 0.00492 0.00492 2.05321 R12 2.03726 0.00622 0.00000 0.00387 0.00387 2.04113 R13 2.75302 -0.00884 0.00000 -0.02324 -0.02469 2.72833 R14 2.91117 0.00706 0.00000 -0.00893 -0.00862 2.90255 R15 2.03501 0.00853 0.00000 0.00636 0.00636 2.04137 R16 2.88591 0.01283 0.00000 -0.01144 -0.01179 2.87412 R17 2.07515 0.01710 0.00000 0.00961 0.00961 2.08476 R18 2.07276 0.01595 0.00000 0.00944 0.00944 2.08219 R19 2.86673 -0.00347 0.00000 0.00102 0.00169 2.86842 R20 2.06976 0.01586 0.00000 0.00897 0.00897 2.07873 R21 2.07744 0.01799 0.00000 0.01063 0.01063 2.08807 R22 3.24587 0.10045 0.00000 0.12917 0.12385 3.36972 R23 2.68908 0.02564 0.00000 -0.01506 -0.01152 2.67756 R24 2.34479 0.00656 0.00000 -0.00769 -0.00769 2.33711 R25 2.70211 0.01907 0.00000 -0.02874 -0.02537 2.67675 R26 2.34640 0.00376 0.00000 -0.00709 -0.00709 2.33931 A1 2.03215 0.00064 0.00000 -0.00155 -0.00105 2.03110 A2 2.13558 -0.00231 0.00000 0.00226 0.00200 2.13758 A3 2.11544 0.00167 0.00000 -0.00068 -0.00094 2.11451 A4 1.82040 -0.01113 0.00000 -0.03785 -0.03783 1.78257 A5 2.00838 0.00688 0.00000 0.02088 0.02030 2.02868 A6 1.87259 0.01133 0.00000 0.02832 0.02725 1.89984 A7 1.84437 -0.00507 0.00000 0.00577 0.00637 1.85074 A8 2.00167 -0.00619 0.00000 -0.03570 -0.03575 1.96591 A9 1.91852 0.00313 0.00000 0.01436 0.01377 1.93229 A10 1.72893 -0.01372 0.00000 0.00275 0.00284 1.73177 A11 2.07259 0.00778 0.00000 0.00117 0.00132 2.07390 A12 2.02374 0.00872 0.00000 0.00728 0.00664 2.03038 A13 1.89782 -0.00448 0.00000 -0.02007 -0.02004 1.87778 A14 1.82125 -0.00214 0.00000 0.00852 0.00840 1.82965 A15 1.89130 -0.00014 0.00000 -0.00111 -0.00077 1.89053 A16 1.98878 0.00743 0.00000 0.00657 0.00668 1.99547 A17 2.13601 -0.00246 0.00000 -0.00228 -0.00234 2.13367 A18 2.15808 -0.00500 0.00000 -0.00440 -0.00447 2.15362 A19 1.89932 0.00001 0.00000 0.00526 0.00559 1.90491 A20 1.82311 0.00103 0.00000 -0.01582 -0.01571 1.80740 A21 1.80395 -0.01372 0.00000 -0.02499 -0.02407 1.77988 A22 2.25271 -0.00408 0.00000 -0.00013 -0.00086 2.25185 A23 1.99097 -0.00706 0.00000 -0.00254 -0.00250 1.98847 A24 1.63697 0.02248 0.00000 0.03279 0.03204 1.66901 A25 1.80122 0.00094 0.00000 0.02730 0.02746 1.82868 A26 1.84350 -0.00245 0.00000 -0.01317 -0.01288 1.83063 A27 1.94954 -0.01148 0.00000 -0.01768 -0.01733 1.93221 A28 2.21610 -0.00097 0.00000 -0.00851 -0.00893 2.20716 A29 1.67362 0.01472 0.00000 0.02107 0.02068 1.69430 A30 1.96992 -0.00224 0.00000 -0.00827 -0.00860 1.96132 A31 1.84258 0.00256 0.00000 0.00361 0.00373 1.84631 A32 1.95642 -0.00303 0.00000 -0.00620 -0.00632 1.95010 A33 1.93863 -0.00174 0.00000 0.00258 0.00258 1.94121 A34 1.90994 -0.00127 0.00000 -0.00128 -0.00128 1.90866 A35 1.94846 0.00106 0.00000 -0.00030 -0.00039 1.94808 A36 1.86905 0.00232 0.00000 0.00141 0.00149 1.87054 A37 1.92318 -0.00032 0.00000 -0.00253 -0.00201 1.92117 A38 1.98577 -0.00028 0.00000 0.00071 0.00043 1.98620 A39 1.82573 0.00052 0.00000 0.00057 0.00055 1.82628 A40 1.90613 0.00310 0.00000 0.00180 0.00168 1.90782 A41 1.91668 -0.00193 0.00000 0.00098 0.00080 1.91748 A42 1.90443 -0.00136 0.00000 -0.00158 -0.00150 1.90293 A43 1.47724 -0.01678 0.00000 -0.02024 -0.01995 1.45729 A44 1.72206 0.02402 0.00000 0.06765 0.06511 1.78717 A45 2.29715 0.00648 0.00000 -0.02109 -0.02157 2.27558 A46 2.47110 0.01726 0.00000 0.05284 0.05219 2.52329 A47 1.77664 0.01758 0.00000 0.03607 0.03836 1.81500 A48 1.49282 -0.02039 0.00000 -0.03257 -0.03182 1.46100 A49 1.76677 0.02112 0.00000 0.05186 0.04986 1.81663 A50 2.29993 0.00437 0.00000 -0.01690 -0.01744 2.28249 A51 2.46058 0.02183 0.00000 0.05871 0.05784 2.51842 A52 1.76923 0.01738 0.00000 0.03776 0.03976 1.80900 D1 -1.26921 -0.00448 0.00000 0.02329 0.02368 -1.24552 D2 3.00192 0.00531 0.00000 0.02993 0.03037 3.03229 D3 0.86111 -0.01190 0.00000 -0.02398 -0.02439 0.83672 D4 1.87760 -0.00476 0.00000 0.01640 0.01669 1.89429 D5 -0.13445 0.00503 0.00000 0.02304 0.02338 -0.11108 D6 -2.27527 -0.01218 0.00000 -0.03087 -0.03138 -2.30665 D7 0.11141 0.00051 0.00000 0.01299 0.01294 0.12434 D8 -3.05607 -0.00109 0.00000 0.00828 0.00827 -3.04780 D9 -3.03534 0.00077 0.00000 0.01980 0.01984 -3.01550 D10 0.08037 -0.00083 0.00000 0.01509 0.01517 0.09554 D11 -3.00310 -0.00213 0.00000 -0.00497 -0.00497 -3.00807 D12 0.82171 0.00245 0.00000 0.00441 0.00491 0.82662 D13 -0.88088 -0.01785 0.00000 -0.01901 -0.01820 -0.89907 D14 -0.87873 -0.00210 0.00000 0.00314 0.00274 -0.87599 D15 2.94607 0.00248 0.00000 0.01251 0.01263 2.95870 D16 1.24348 -0.01782 0.00000 -0.01090 -0.01048 1.23301 D17 1.23718 -0.00551 0.00000 0.00361 0.00287 1.24004 D18 -1.22120 -0.00093 0.00000 0.01298 0.01275 -1.20845 D19 -2.92379 -0.02123 0.00000 -0.01043 -0.01035 -2.93415 D20 -1.12825 0.01219 0.00000 0.01909 0.01960 -1.10866 D21 3.00756 0.00858 0.00000 0.01816 0.01861 3.02617 D22 0.93084 0.01005 0.00000 0.01932 0.01985 0.95069 D23 0.88464 0.00238 0.00000 -0.02917 -0.02940 0.85523 D24 -1.26274 -0.00123 0.00000 -0.03010 -0.03039 -1.29312 D25 2.94373 0.00024 0.00000 -0.02894 -0.02915 2.91458 D26 2.95939 -0.00600 0.00000 -0.03516 -0.03527 2.92411 D27 0.81202 -0.00961 0.00000 -0.03609 -0.03626 0.77576 D28 -1.26470 -0.00814 0.00000 -0.03493 -0.03502 -1.29972 D29 1.08189 0.00432 0.00000 0.02772 0.02766 1.10955 D30 -2.03344 0.00590 0.00000 0.03246 0.03235 -2.00109 D31 3.12900 -0.00720 0.00000 0.00548 0.00561 3.13461 D32 0.01367 -0.00562 0.00000 0.01022 0.01030 0.02397 D33 -0.85367 0.01169 0.00000 0.01356 0.01373 -0.83995 D34 2.31418 0.01327 0.00000 0.01831 0.01841 2.33260 D35 -1.25253 0.00163 0.00000 -0.00499 -0.00459 -1.25712 D36 2.67450 0.00370 0.00000 -0.00388 -0.00316 2.67134 D37 0.52660 0.01488 0.00000 0.02542 0.02523 0.55183 D38 2.85527 0.00185 0.00000 0.00083 0.00090 2.85617 D39 0.49911 0.00392 0.00000 0.00194 0.00234 0.50145 D40 -1.64878 0.01510 0.00000 0.03124 0.03072 -1.61806 D41 0.83980 0.00506 0.00000 0.00679 0.00658 0.84638 D42 -1.51636 0.00713 0.00000 0.00790 0.00802 -1.50834 D43 2.61892 0.01831 0.00000 0.03720 0.03641 2.65533 D44 2.65484 -0.01379 0.00000 -0.01752 -0.01750 2.63735 D45 -1.55020 -0.01540 0.00000 -0.02021 -0.02019 -1.57039 D46 0.53995 -0.01569 0.00000 -0.02084 -0.02081 0.51915 D47 0.77382 0.00011 0.00000 -0.02895 -0.02883 0.74499 D48 2.85196 -0.00150 0.00000 -0.03164 -0.03152 2.82044 D49 -1.34108 -0.00179 0.00000 -0.03226 -0.03214 -1.37321 D50 -1.24622 0.00634 0.00000 -0.00970 -0.00968 -1.25590 D51 0.83192 0.00474 0.00000 -0.01239 -0.01237 0.81955 D52 2.92207 0.00445 0.00000 -0.01301 -0.01299 2.90908 D53 0.21448 0.00131 0.00000 0.00306 0.00306 0.21754 D54 2.33552 -0.00200 0.00000 0.00569 0.00585 2.34137 D55 -1.77440 0.00871 0.00000 0.00932 0.00828 -1.76612 D56 -2.04882 0.00411 0.00000 0.01465 0.01453 -2.03430 D57 0.07221 0.00080 0.00000 0.01728 0.01732 0.08952 D58 2.24547 0.01151 0.00000 0.02091 0.01975 2.26522 D59 2.04438 -0.00645 0.00000 -0.01582 -0.01542 2.02896 D60 -2.11777 -0.00975 0.00000 -0.01319 -0.01263 -2.13040 D61 0.05549 0.00095 0.00000 -0.00955 -0.01020 0.04529 D62 1.79797 0.00562 0.00000 -0.00048 -0.00096 1.79700 D63 2.68229 -0.02262 0.00000 -0.05890 -0.06266 2.61964 D64 -1.56684 0.02953 0.00000 0.04332 0.04174 -1.52510 D65 -2.42591 -0.00661 0.00000 -0.01122 -0.01044 -2.43635 D66 -1.54159 -0.03486 0.00000 -0.06963 -0.07213 -1.61371 D67 0.49247 0.01729 0.00000 0.03258 0.03227 0.52474 D68 -0.04922 0.00046 0.00000 0.01061 0.01066 -0.03857 D69 0.83510 -0.02779 0.00000 -0.04780 -0.05104 0.78407 D70 2.86915 0.02436 0.00000 0.05441 0.05336 2.92252 D71 -1.91300 -0.00443 0.00000 -0.02468 -0.02436 -1.93736 D72 -2.81072 0.02549 0.00000 0.03843 0.04184 -2.76888 D73 1.47705 -0.02883 0.00000 -0.07263 -0.07097 1.40608 D74 -0.04988 0.00056 0.00000 0.01074 0.01080 -0.03907 D75 -0.94760 0.03049 0.00000 0.07385 0.07700 -0.87059 D76 -2.94301 -0.02383 0.00000 -0.03721 -0.03581 -2.97882 D77 2.29594 0.00830 0.00000 0.01031 0.00937 2.30530 D78 1.39822 0.03823 0.00000 0.07342 0.07557 1.47378 D79 -0.59720 -0.01609 0.00000 -0.03763 -0.03724 -0.63444 D80 0.43910 -0.00184 0.00000 -0.00716 -0.00693 0.43217 D81 2.63237 -0.00025 0.00000 -0.00675 -0.00659 2.62579 D82 -1.56308 -0.00118 0.00000 -0.00698 -0.00690 -1.56999 D83 -1.61239 -0.00460 0.00000 -0.01317 -0.01303 -1.62542 D84 0.58089 -0.00301 0.00000 -0.01275 -0.01269 0.56820 D85 2.66862 -0.00394 0.00000 -0.01299 -0.01301 2.65561 D86 2.58057 -0.00513 0.00000 -0.01232 -0.01218 2.56839 D87 -1.50934 -0.00354 0.00000 -0.01190 -0.01184 -1.52118 D88 0.57838 -0.00447 0.00000 -0.01213 -0.01216 0.56623 D89 0.04706 -0.00079 0.00000 -0.01037 -0.01039 0.03667 D90 -2.82922 -0.02315 0.00000 -0.03901 -0.04060 -2.86982 D91 2.88829 0.02403 0.00000 0.02173 0.02336 2.91165 D92 0.01201 0.00168 0.00000 -0.00692 -0.00684 0.00517 Item Value Threshold Converged? Maximum Force 0.100445 0.000450 NO RMS Force 0.014879 0.000300 NO Maximum Displacement 0.221243 0.001800 NO RMS Displacement 0.045593 0.001200 NO Predicted change in Energy=-5.353478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.252812 0.263543 -0.676489 2 6 0 -2.053273 -0.046670 0.051703 3 6 0 -2.687886 2.519833 -0.134355 4 6 0 -3.639084 1.631523 -0.703857 5 1 0 -3.840522 -0.497014 -1.184277 6 1 0 -4.572100 1.961666 -1.152178 7 6 0 -0.385412 0.852012 -1.338173 8 1 0 0.584257 0.562475 -0.960593 9 6 0 -0.881593 2.170777 -1.653032 10 1 0 -0.317238 3.091577 -1.629387 11 1 0 -2.907445 3.589997 -0.122877 12 1 0 -1.815723 -1.106724 0.161369 13 6 0 -2.135815 2.133496 1.218920 14 1 0 -1.120858 2.563605 1.262916 15 1 0 -2.743300 2.546199 2.040328 16 6 0 -2.112220 0.625757 1.392698 17 1 0 -1.285880 0.349900 2.064340 18 1 0 -3.065370 0.283829 1.834877 19 6 0 -1.403683 1.847267 -3.044417 20 6 0 -0.735192 0.230706 -2.698618 21 8 0 -0.296731 1.193686 -3.640329 22 8 0 -0.399116 -0.847552 -3.205406 23 8 0 -1.825367 2.593900 -3.935626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437146 0.000000 3 C 2.388283 2.650337 0.000000 4 C 1.421732 2.429402 1.420635 0.000000 5 H 1.087060 2.219169 3.395920 2.191358 0.000000 6 H 2.202368 3.439074 2.213093 1.086511 2.565413 7 C 3.001018 2.349712 3.087425 3.405345 3.712323 8 H 3.859167 2.890046 3.901389 4.364102 4.555350 9 C 3.195913 3.032495 2.385564 2.965718 4.011496 10 H 4.186094 3.960868 2.860416 3.744732 5.048726 11 H 3.389847 3.739710 1.092515 2.169897 4.324449 12 H 2.155194 1.091866 3.741662 3.401655 2.506456 13 C 2.887383 2.474335 1.511751 2.491759 3.949806 14 H 3.687385 3.024892 2.099967 3.328429 4.769981 15 H 3.584859 3.339721 2.175548 3.028137 4.567616 16 C 2.390331 1.501299 2.500161 2.781801 3.299764 17 H 3.374674 2.190176 3.392417 3.852667 4.218646 18 H 2.518433 2.076843 3.003345 2.930972 3.213389 19 C 3.396254 3.687129 3.251151 3.243729 3.859268 20 C 3.229318 3.062441 3.953298 3.791299 3.530705 21 O 4.288114 4.272589 4.446138 4.470558 4.631318 22 O 3.971590 3.739840 5.099911 4.785493 4.006383 23 O 4.253250 4.787832 3.898601 3.828847 4.602664 6 7 8 9 10 6 H 0.000000 7 C 4.335238 0.000000 8 H 5.346257 1.080118 0.000000 9 C 3.730205 1.443770 2.283598 0.000000 10 H 4.428124 2.259448 2.767008 1.080245 0.000000 11 H 2.545977 3.915886 4.696769 2.908546 3.037625 12 H 4.328746 2.851502 3.131282 3.860914 4.803956 13 C 3.403986 3.353333 3.823242 3.134099 3.512548 14 H 4.255125 3.199390 3.443245 2.952002 3.047946 15 H 3.725357 4.454680 4.900339 4.153047 4.432834 16 C 3.783128 3.238937 3.579521 3.630151 4.293625 17 H 4.872682 3.555286 3.562699 4.159074 4.700923 18 H 3.742709 4.192047 4.605657 4.527137 5.238015 19 C 3.692224 2.222313 3.153556 1.520917 2.175082 20 C 4.484369 1.535962 2.207203 2.208745 3.082616 21 O 5.005943 2.329061 2.890597 2.290440 2.765194 22 O 5.433346 2.524928 2.827433 3.428258 4.243498 23 O 3.961293 3.443023 4.334027 2.505988 2.800156 11 12 13 14 15 11 H 0.000000 12 H 4.830304 0.000000 13 C 2.125377 3.423434 0.000000 14 H 2.483102 3.894555 1.103209 0.000000 15 H 2.407470 4.211262 1.101849 1.799164 0.000000 16 C 3.422874 2.146060 1.517904 2.180573 2.122683 17 H 4.232212 2.454340 2.149032 2.360086 2.635977 18 H 3.845580 2.509160 2.159802 3.050516 2.294397 19 C 3.719382 4.378687 4.335203 4.375642 5.304498 20 C 4.757937 3.337034 4.574873 4.613557 5.643723 21 O 4.993056 4.695969 5.279941 5.157293 6.331260 22 O 5.956974 3.661846 5.610475 5.667698 6.673114 23 O 4.086583 5.520876 5.184371 5.246150 6.046230 16 17 18 19 20 16 C 0.000000 17 H 1.100017 0.000000 18 H 1.104958 1.795440 0.000000 19 C 4.656403 5.324977 5.386376 0.000000 20 C 4.334875 4.796169 5.097561 1.783178 0.000000 21 O 5.380511 5.850952 6.202506 1.416906 1.416473 22 O 5.123272 5.476355 5.813207 2.880472 1.237910 23 O 5.687434 6.428544 6.338197 1.236743 2.881554 21 22 23 21 O 0.000000 22 O 2.089567 0.000000 23 O 2.093926 3.796182 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 1.218139 -0.425439 1.469036 2 6 0 1.382117 -1.286848 0.330408 3 6 0 1.629543 1.314076 -0.114862 4 6 0 1.434903 0.962123 1.247654 5 1 0 0.942018 -0.801875 2.450745 6 1 0 1.420868 1.687427 2.056507 7 6 0 -0.500536 -0.751020 -0.969459 8 1 0 -0.563278 -1.436816 -1.801566 9 6 0 -0.505420 0.692710 -0.979013 10 1 0 -0.652102 1.328500 -1.839933 11 1 0 1.795988 2.363443 -0.369248 12 1 0 1.319769 -2.359635 0.523828 13 6 0 2.619793 0.474535 -0.889437 14 1 0 2.279677 0.500906 -1.938578 15 1 0 3.640347 0.885029 -0.825915 16 6 0 2.673574 -0.944984 -0.354550 17 1 0 2.937921 -1.631953 -1.172005 18 1 0 3.438647 -1.018330 0.439313 19 6 0 -1.587494 0.883377 0.072627 20 6 0 -1.642401 -0.898774 0.047150 21 8 0 -2.617849 0.029328 -0.392767 22 8 0 -2.308682 -1.888753 0.376437 23 8 0 -2.185114 1.905021 0.431272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4504430 0.6625304 0.5683904 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 458.0293447785 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) = 0.205312443385 A.U. after 17 cycles Convg = 0.4635D-08 -V/T = 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025088886 0.024557165 0.009497900 2 6 -0.048276556 -0.004352626 -0.007488172 3 6 -0.036125942 -0.011833113 0.013060338 4 6 0.043916810 -0.015829081 0.011699810 5 1 0.001494628 -0.003996451 -0.007816615 6 1 -0.000266184 0.003281888 -0.009840388 7 6 -0.060652737 0.023791883 -0.004122288 8 1 -0.003266847 -0.006504283 0.017685555 9 6 -0.022533949 -0.047820607 0.036082613 10 1 -0.007855101 0.013002629 0.015396223 11 1 0.006040460 0.009718701 -0.015911459 12 1 0.015792377 -0.006045906 -0.011974782 13 6 0.011578408 -0.011523580 -0.029922063 14 1 0.012923522 0.003131878 0.006377246 15 1 -0.008611531 0.010905943 0.004947957 16 6 0.023876355 0.017993063 -0.018880050 17 1 0.009939953 -0.005941326 0.005492780 18 1 -0.009784956 -0.003884216 0.010923449 19 6 0.030968370 0.165513017 -0.063494824 20 6 0.141758616 -0.109601316 -0.000188196 21 8 -0.034094205 -0.015743279 -0.002802877 22 8 -0.039136304 -0.029514680 0.025218522 23 8 -0.052774074 0.000694300 0.016059318 ------------------------------------------------------------------- Cartesian Forces: Max 0.165513017 RMS 0.036730123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093289389 RMS 0.013505930 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. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14171 -0.00838 -0.00249 0.00142 0.00437 Eigenvalues --- 0.00942 0.01039 0.01161 0.01376 0.01429 Eigenvalues --- 0.01573 0.01796 0.02111 0.02359 0.02566 Eigenvalues --- 0.02815 0.02846 0.03095 0.03284 0.03443 Eigenvalues --- 0.03676 0.03734 0.03853 0.04014 0.04335 Eigenvalues --- 0.04894 0.05566 0.06066 0.06659 0.07330 Eigenvalues --- 0.07446 0.07768 0.08719 0.09365 0.09631 Eigenvalues --- 0.09840 0.11538 0.12394 0.15372 0.16302 Eigenvalues --- 0.19739 0.20929 0.25090 0.27478 0.29171 Eigenvalues --- 0.33547 0.34142 0.37767 0.39480 0.39824 Eigenvalues --- 0.40001 0.40057 0.40182 0.40579 0.40971 Eigenvalues --- 0.41852 0.43229 0.44650 0.45788 0.53235 Eigenvalues --- 0.54917 1.12979 1.15843 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R1 1 -0.63030 -0.59693 0.20872 0.15716 0.15711 R2 D60 D34 D6 D58 1 -0.13579 0.08752 -0.08002 0.07750 -0.07145 RFO step: Lambda0=4.337556037D-04 Lambda=-1.51424986D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.04860729 RMS(Int)= 0.00254983 Iteration 2 RMS(Cart)= 0.00214657 RMS(Int)= 0.00125827 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00125826 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71581 -0.02453 0.00000 -0.00172 -0.00175 2.71406 R2 2.68669 -0.00682 0.00000 -0.00181 -0.00152 2.68516 R3 2.05425 0.00564 0.00000 0.00441 0.00441 2.05866 R4 4.44031 -0.03056 0.00000 -0.15274 -0.15302 4.28729 R5 2.06333 0.00810 0.00000 0.00643 0.00643 2.06976 R6 2.83704 -0.00168 0.00000 -0.00053 -0.00034 2.83670 R7 2.68461 -0.02206 0.00000 -0.01213 -0.01184 2.67277 R8 4.50806 -0.03315 0.00000 0.08892 0.08849 4.59656 R9 2.06455 0.00814 0.00000 0.00451 0.00451 2.06906 R10 2.85680 -0.01109 0.00000 -0.01094 -0.01026 2.84654 R11 2.05321 0.00529 0.00000 0.00464 0.00464 2.05785 R12 2.04113 0.00499 0.00000 0.00585 0.00585 2.04698 R13 2.72833 -0.00536 0.00000 -0.01918 -0.02042 2.70791 R14 2.90255 0.00307 0.00000 -0.01114 -0.01099 2.89156 R15 2.04137 0.00732 0.00000 0.00447 0.00447 2.04584 R16 2.87412 0.01053 0.00000 -0.01642 -0.01655 2.85757 R17 2.08476 0.01337 0.00000 0.00956 0.00956 2.09433 R18 2.08219 0.01252 0.00000 0.00913 0.00913 2.09132 R19 2.86842 -0.00265 0.00000 -0.00047 0.00054 2.86897 R20 2.07873 0.01231 0.00000 0.00807 0.00807 2.08680 R21 2.08807 0.01401 0.00000 0.00996 0.00996 2.09803 R22 3.36972 0.09329 0.00000 0.17565 0.16846 3.53818 R23 2.67756 0.01671 0.00000 -0.02380 -0.01904 2.65852 R24 2.33711 0.00684 0.00000 -0.00632 -0.00632 2.33079 R25 2.67675 0.01571 0.00000 -0.02964 -0.02496 2.65179 R26 2.33931 0.00476 0.00000 -0.00708 -0.00708 2.33223 A1 2.03110 0.00043 0.00000 0.00298 0.00308 2.03418 A2 2.13758 -0.00165 0.00000 -0.00383 -0.00389 2.13369 A3 2.11451 0.00122 0.00000 0.00084 0.00077 2.11528 A4 1.78257 -0.01036 0.00000 -0.00242 -0.00223 1.78034 A5 2.02868 0.00642 0.00000 0.00117 0.00108 2.02976 A6 1.89984 0.00959 0.00000 0.01132 0.01075 1.91059 A7 1.85074 -0.00410 0.00000 -0.02031 -0.02021 1.83053 A8 1.96591 -0.00640 0.00000 0.00740 0.00701 1.97292 A9 1.93229 0.00285 0.00000 0.00205 0.00252 1.93482 A10 1.73177 -0.01170 0.00000 -0.02823 -0.02799 1.70378 A11 2.07390 0.00676 0.00000 0.01615 0.01558 2.08948 A12 2.03038 0.00749 0.00000 0.01760 0.01639 2.04677 A13 1.87778 -0.00430 0.00000 0.00678 0.00730 1.88508 A14 1.82965 -0.00301 0.00000 -0.03848 -0.03887 1.79078 A15 1.89053 0.00075 0.00000 0.01201 0.01186 1.90239 A16 1.99547 0.00660 0.00000 0.00831 0.00868 2.00414 A17 2.13367 -0.00233 0.00000 -0.00305 -0.00324 2.13043 A18 2.15362 -0.00432 0.00000 -0.00533 -0.00552 2.14810 A19 1.90491 0.00004 0.00000 -0.02508 -0.02467 1.88024 A20 1.80740 0.00166 0.00000 0.03110 0.03088 1.83828 A21 1.77988 -0.01164 0.00000 -0.00691 -0.00677 1.77311 A22 2.25185 -0.00491 0.00000 -0.01702 -0.01749 2.23437 A23 1.98847 -0.00593 0.00000 -0.00933 -0.00896 1.97951 A24 1.66901 0.01972 0.00000 0.03440 0.03356 1.70258 A25 1.82868 0.00100 0.00000 -0.01270 -0.01280 1.81588 A26 1.83063 -0.00203 0.00000 0.00953 0.00990 1.84052 A27 1.93221 -0.01027 0.00000 -0.03184 -0.03033 1.90188 A28 2.20716 -0.00191 0.00000 -0.00324 -0.00381 2.20335 A29 1.69430 0.01409 0.00000 0.03475 0.03396 1.72826 A30 1.96132 -0.00238 0.00000 -0.00371 -0.00398 1.95734 A31 1.84631 0.00244 0.00000 0.00426 0.00415 1.85045 A32 1.95010 -0.00314 0.00000 -0.00598 -0.00604 1.94406 A33 1.94121 -0.00068 0.00000 0.00261 0.00289 1.94410 A34 1.90866 -0.00115 0.00000 -0.00349 -0.00344 1.90522 A35 1.94808 0.00027 0.00000 -0.00254 -0.00262 1.94546 A36 1.87054 0.00213 0.00000 0.00475 0.00467 1.87520 A37 1.92117 0.00019 0.00000 0.00754 0.00743 1.92860 A38 1.98620 -0.00068 0.00000 -0.00316 -0.00314 1.98307 A39 1.82628 0.00058 0.00000 -0.00124 -0.00123 1.82505 A40 1.90782 0.00284 0.00000 0.00413 0.00428 1.91209 A41 1.91748 -0.00198 0.00000 -0.00498 -0.00507 1.91241 A42 1.90293 -0.00121 0.00000 -0.00291 -0.00293 1.90000 A43 1.45729 -0.01676 0.00000 -0.03282 -0.03204 1.42525 A44 1.78717 0.01568 0.00000 0.05435 0.04931 1.83648 A45 2.27558 0.00666 0.00000 -0.00371 -0.00377 2.27181 A46 2.52329 0.01492 0.00000 0.04239 0.04131 2.56461 A47 1.81500 0.01842 0.00000 0.03818 0.04028 1.85528 A48 1.46100 -0.01702 0.00000 -0.03592 -0.03510 1.42590 A49 1.81663 0.01446 0.00000 0.04720 0.04251 1.85914 A50 2.28249 0.00342 0.00000 -0.00057 -0.00071 2.28179 A51 2.51842 0.01763 0.00000 0.04181 0.04080 2.55922 A52 1.80900 0.01964 0.00000 0.03818 0.03999 1.84899 D1 -1.24552 -0.00311 0.00000 -0.02508 -0.02462 -1.27014 D2 3.03229 0.00551 0.00000 0.00047 0.00066 3.03295 D3 0.83672 -0.01153 0.00000 -0.01289 -0.01295 0.82377 D4 1.89429 -0.00374 0.00000 -0.03248 -0.03211 1.86218 D5 -0.11108 0.00488 0.00000 -0.00693 -0.00683 -0.11791 D6 -2.30665 -0.01217 0.00000 -0.02029 -0.02045 -2.32710 D7 0.12434 0.00056 0.00000 -0.01929 -0.01913 0.10522 D8 -3.04780 -0.00114 0.00000 -0.02213 -0.02219 -3.07000 D9 -3.01550 0.00119 0.00000 -0.01199 -0.01171 -3.02721 D10 0.09554 -0.00051 0.00000 -0.01483 -0.01478 0.08076 D11 -3.00807 -0.00312 0.00000 0.02135 0.02063 -2.98744 D12 0.82662 0.00196 0.00000 0.03791 0.03792 0.86454 D13 -0.89907 -0.01611 0.00000 -0.00446 -0.00374 -0.90281 D14 -0.87599 -0.00258 0.00000 0.01269 0.01225 -0.86374 D15 2.95870 0.00251 0.00000 0.02925 0.02953 2.98824 D16 1.23301 -0.01557 0.00000 -0.01312 -0.01213 1.22088 D17 1.24004 -0.00555 0.00000 0.00613 0.00609 1.24613 D18 -1.20845 -0.00046 0.00000 0.02269 0.02337 -1.18508 D19 -2.93415 -0.01854 0.00000 -0.01969 -0.01829 -2.95243 D20 -1.10866 0.01204 0.00000 0.02659 0.02683 -1.08183 D21 3.02617 0.00867 0.00000 0.01769 0.01779 3.04396 D22 0.95069 0.01014 0.00000 0.02376 0.02384 0.97453 D23 0.85523 0.00171 0.00000 0.03439 0.03448 0.88971 D24 -1.29312 -0.00167 0.00000 0.02550 0.02544 -1.26769 D25 2.91458 -0.00020 0.00000 0.03157 0.03149 2.94607 D26 2.92411 -0.00575 0.00000 0.01491 0.01517 2.93929 D27 0.77576 -0.00913 0.00000 0.00602 0.00613 0.78189 D28 -1.29972 -0.00766 0.00000 0.01209 0.01218 -1.28754 D29 1.10955 0.00369 0.00000 -0.01917 -0.01980 1.08975 D30 -2.00109 0.00537 0.00000 -0.01635 -0.01675 -2.01784 D31 3.13461 -0.00664 0.00000 -0.02311 -0.02350 3.11112 D32 0.02397 -0.00496 0.00000 -0.02029 -0.02044 0.00353 D33 -0.83995 0.01143 0.00000 0.03640 0.03670 -0.80324 D34 2.33260 0.01311 0.00000 0.03922 0.03976 2.37235 D35 -1.25712 0.00146 0.00000 0.04526 0.04463 -1.21250 D36 2.67134 0.00444 0.00000 0.05123 0.05115 2.72250 D37 0.55183 0.01410 0.00000 0.06718 0.06628 0.61811 D38 2.85617 0.00141 0.00000 0.03822 0.03795 2.89412 D39 0.50145 0.00438 0.00000 0.04418 0.04448 0.54593 D40 -1.61806 0.01405 0.00000 0.06014 0.05961 -1.55846 D41 0.84638 0.00387 0.00000 0.03982 0.03969 0.88607 D42 -1.50834 0.00685 0.00000 0.04578 0.04622 -1.46212 D43 2.65533 0.01651 0.00000 0.06174 0.06135 2.71668 D44 2.63735 -0.01252 0.00000 -0.02113 -0.02144 2.61591 D45 -1.57039 -0.01412 0.00000 -0.02598 -0.02633 -1.59672 D46 0.51915 -0.01400 0.00000 -0.02220 -0.02253 0.49662 D47 0.74499 0.00004 0.00000 0.02842 0.02868 0.77367 D48 2.82044 -0.00156 0.00000 0.02357 0.02379 2.84423 D49 -1.37321 -0.00144 0.00000 0.02735 0.02760 -1.34561 D50 -1.25590 0.00607 0.00000 0.03404 0.03412 -1.22178 D51 0.81955 0.00448 0.00000 0.02919 0.02923 0.84877 D52 2.90908 0.00460 0.00000 0.03296 0.03304 2.94212 D53 0.21754 0.00117 0.00000 -0.03634 -0.03677 0.18077 D54 2.34137 -0.00223 0.00000 -0.03800 -0.03836 2.30300 D55 -1.76612 0.00703 0.00000 -0.01117 -0.01261 -1.77873 D56 -2.03430 0.00380 0.00000 -0.01802 -0.01821 -2.05251 D57 0.08952 0.00040 0.00000 -0.01968 -0.01980 0.06972 D58 2.26522 0.00966 0.00000 0.00715 0.00595 2.27118 D59 2.02896 -0.00531 0.00000 -0.02916 -0.02833 2.00063 D60 -2.13040 -0.00871 0.00000 -0.03082 -0.02992 -2.16033 D61 0.04529 0.00055 0.00000 -0.00399 -0.00417 0.04112 D62 1.79700 0.00517 0.00000 0.04520 0.04467 1.84167 D63 2.61964 -0.02696 0.00000 -0.04273 -0.04696 2.57268 D64 -1.52510 0.02386 0.00000 0.07253 0.07145 -1.45365 D65 -2.43635 -0.00466 0.00000 0.00674 0.00748 -2.42887 D66 -1.61371 -0.03680 0.00000 -0.08118 -0.08415 -1.69786 D67 0.52474 0.01402 0.00000 0.03408 0.03426 0.55899 D68 -0.03857 0.00046 0.00000 0.00564 0.00542 -0.03315 D69 0.78407 -0.03168 0.00000 -0.08228 -0.08621 0.69786 D70 2.92252 0.01914 0.00000 0.03298 0.03220 2.95472 D71 -1.93736 -0.00409 0.00000 0.01251 0.01311 -1.92425 D72 -2.76888 0.02743 0.00000 0.10090 0.10525 -2.66363 D73 1.40608 -0.02321 0.00000 -0.01516 -0.01374 1.39233 D74 -0.03907 0.00057 0.00000 0.00562 0.00540 -0.03367 D75 -0.87059 0.03208 0.00000 0.09401 0.09754 -0.77305 D76 -2.97882 -0.01855 0.00000 -0.02205 -0.02145 -3.00027 D77 2.30530 0.00668 0.00000 0.02373 0.02264 2.32794 D78 1.47378 0.03820 0.00000 0.11211 0.11478 1.58856 D79 -0.63444 -0.01244 0.00000 -0.00394 -0.00421 -0.63866 D80 0.43217 -0.00138 0.00000 -0.00647 -0.00661 0.42556 D81 2.62579 -0.00012 0.00000 -0.00236 -0.00236 2.62343 D82 -1.56999 -0.00106 0.00000 -0.00641 -0.00642 -1.57640 D83 -1.62542 -0.00418 0.00000 -0.01189 -0.01201 -1.63743 D84 0.56820 -0.00292 0.00000 -0.00777 -0.00776 0.56043 D85 2.65561 -0.00386 0.00000 -0.01183 -0.01182 2.64379 D86 2.56839 -0.00429 0.00000 -0.00915 -0.00923 2.55916 D87 -1.52118 -0.00303 0.00000 -0.00503 -0.00498 -1.52616 D88 0.56623 -0.00397 0.00000 -0.00909 -0.00903 0.55719 D89 0.03667 -0.00064 0.00000 -0.00540 -0.00520 0.03147 D90 -2.86982 -0.02000 0.00000 -0.02723 -0.02776 -2.89758 D91 2.91165 0.02070 0.00000 0.01439 0.01503 2.92668 D92 0.00517 0.00133 0.00000 -0.00744 -0.00754 -0.00237 Item Value Threshold Converged? Maximum Force 0.093289 0.000450 NO RMS Force 0.013506 0.000300 NO Maximum Displacement 0.229750 0.001800 NO RMS Displacement 0.048751 0.001200 NO Predicted change in Energy=-5.585677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218887 0.264603 -0.705995 2 6 0 -2.019401 -0.029170 0.027253 3 6 0 -2.729474 2.529933 -0.126313 4 6 0 -3.634303 1.623302 -0.726099 5 1 0 -3.783137 -0.505793 -1.230295 6 1 0 -4.564048 1.936628 -1.198591 7 6 0 -0.415934 0.835276 -1.325077 8 1 0 0.546249 0.526076 -0.935265 9 6 0 -0.857309 2.162829 -1.635210 10 1 0 -0.261135 3.064813 -1.579994 11 1 0 -2.956493 3.601034 -0.122949 12 1 0 -1.760244 -1.088430 0.129332 13 6 0 -2.153362 2.146560 1.211643 14 1 0 -1.147554 2.609882 1.255718 15 1 0 -2.770003 2.537206 2.043441 16 6 0 -2.077868 0.638581 1.370400 17 1 0 -1.232168 0.378357 2.031100 18 1 0 -3.018329 0.265135 1.827211 19 6 0 -1.390150 1.916092 -3.028707 20 6 0 -0.764484 0.188777 -2.667426 21 8 0 -0.418310 1.118435 -3.659925 22 8 0 -0.476238 -0.920046 -3.126315 23 8 0 -1.789778 2.713709 -3.880401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436218 0.000000 3 C 2.388990 2.660224 0.000000 4 C 1.420928 2.430249 1.414368 0.000000 5 H 1.089394 2.217963 3.397737 2.193037 0.000000 6 H 2.201766 3.441262 2.206231 1.088967 2.564419 7 C 2.926683 2.268738 3.108273 3.367144 3.625673 8 H 3.781162 2.795944 3.924310 4.327201 4.460424 9 C 3.169188 2.986486 2.432393 2.971408 3.980699 10 H 4.165735 3.904801 2.914100 3.766344 5.027526 11 H 3.397140 3.752210 1.094901 2.175923 4.333080 12 H 2.157802 1.095269 3.754638 3.405488 2.506022 13 C 2.890404 2.480832 1.506322 2.494359 3.956539 14 H 3.693111 3.038723 2.102111 3.329392 4.778492 15 H 3.595221 3.348836 2.170145 3.041806 4.582972 16 C 2.398583 1.501117 2.498390 2.790604 3.313782 17 H 3.384033 2.191168 3.394942 3.862937 4.233894 18 H 2.541133 2.079500 3.004830 2.956930 3.244627 19 C 3.386250 3.676805 3.254916 3.228615 3.850481 20 C 3.142778 2.980539 3.974852 3.749997 3.414680 21 O 4.159082 4.180404 4.451990 4.382333 4.456825 22 O 3.844927 3.622155 5.097002 4.712009 3.834329 23 O 4.256445 4.779735 3.874271 3.813250 4.621876 6 7 8 9 10 6 H 0.000000 7 C 4.293696 0.000000 8 H 5.307931 1.083215 0.000000 9 C 3.739213 1.432966 2.266905 0.000000 10 H 4.464676 2.249395 2.740936 1.082612 0.000000 11 H 2.551762 3.943218 4.731218 2.960057 3.110541 12 H 4.333090 2.761000 3.009969 3.807832 4.734823 13 C 3.415363 3.342614 3.810917 3.128033 3.495275 14 H 4.260204 3.216363 3.465779 2.939654 3.005655 15 H 3.753674 4.448047 4.890283 4.163056 4.438702 16 C 3.803385 3.172745 3.494959 3.584242 4.229887 17 H 4.894950 3.484098 3.461779 4.094715 4.604340 18 H 3.786637 4.127280 4.517254 4.501068 5.200900 19 C 3.663793 2.240450 3.172426 1.512161 2.166334 20 C 4.432735 1.530147 2.198220 2.229566 3.115678 21 O 4.890271 2.351957 2.950430 2.320118 2.852929 22 O 5.346671 2.515801 2.817348 3.445682 4.279776 23 O 3.936055 3.456246 4.349320 2.492759 2.784223 11 12 13 14 15 11 H 0.000000 12 H 4.846208 0.000000 13 C 2.131114 3.433817 0.000000 14 H 2.481000 3.914287 1.108269 0.000000 15 H 2.420693 4.222400 1.106679 1.805030 0.000000 16 C 3.431938 2.150279 1.518191 2.182811 2.129980 17 H 4.242507 2.459076 2.155609 2.363912 2.650607 18 H 3.864605 2.509524 2.160290 3.053562 2.295807 19 C 3.706196 4.374624 4.314647 4.347010 5.293059 20 C 4.787772 3.231818 4.561696 4.625965 5.632894 21 O 5.011574 4.585795 5.272535 5.188425 6.330226 22 O 5.967582 3.503750 5.570879 5.666857 6.628750 23 O 4.033239 5.525856 5.136415 5.177156 6.006988 16 17 18 19 20 16 C 0.000000 17 H 1.104286 0.000000 18 H 1.110228 1.801322 0.000000 19 C 4.632185 5.290675 5.381131 0.000000 20 C 4.269817 4.725549 5.028659 1.872325 0.000000 21 O 5.318700 5.796365 6.131630 1.406828 1.403266 22 O 5.021452 5.371798 5.692478 2.981349 1.234161 23 O 5.653323 6.380489 6.331010 1.233401 2.982921 21 22 23 21 O 0.000000 22 O 2.107962 0.000000 23 O 2.115286 3.936777 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 1.147523 -0.480228 1.443784 2 6 0 1.329312 -1.292299 0.273222 3 6 0 1.647191 1.331237 -0.031411 4 6 0 1.387699 0.912256 1.294318 5 1 0 0.833402 -0.899320 2.399016 6 1 0 1.340763 1.600690 2.136757 7 6 0 -0.478644 -0.729986 -0.976687 8 1 0 -0.519973 -1.407813 -1.820604 9 6 0 -0.496532 0.702767 -0.993705 10 1 0 -0.615931 1.331046 -1.867237 11 1 0 1.814778 2.392487 -0.242288 12 1 0 1.246686 -2.375048 0.416198 13 6 0 2.621668 0.511531 -0.836074 14 1 0 2.300574 0.604883 -1.892693 15 1 0 3.653890 0.897498 -0.734659 16 6 0 2.631372 -0.937858 -0.384321 17 1 0 2.887634 -1.589460 -1.238249 18 1 0 3.392653 -1.074079 0.412236 19 6 0 -1.583347 0.938533 0.030931 20 6 0 -1.618957 -0.933438 0.023135 21 8 0 -2.599488 0.020187 -0.290419 22 8 0 -2.231050 -1.954071 0.349940 23 8 0 -2.151735 1.981888 0.362025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4166153 0.6821619 0.5735375 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 458.6311752708 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) = 0.151197441954 A.U. after 16 cycles Convg = 0.5294D-08 -V/T = 1.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021713642 0.023215639 0.009833835 2 6 -0.043514980 -0.006075368 -0.007515047 3 6 -0.031503529 -0.010931405 0.011517001 4 6 0.039102113 -0.014790616 0.010871976 5 1 0.001990988 -0.002705864 -0.006869416 6 1 0.000792108 0.002721169 -0.008941077 7 6 -0.052083008 0.018629484 -0.005295663 8 1 -0.004101413 -0.005908271 0.017312167 9 6 -0.021632914 -0.039804322 0.027025288 10 1 -0.008272105 0.011727219 0.016037090 11 1 0.005585313 0.007466296 -0.015191839 12 1 0.014110841 -0.003807673 -0.011254706 13 6 0.012643030 -0.009587872 -0.025823996 14 1 0.009749686 0.002303558 0.005957382 15 1 -0.006858235 0.008882285 0.003313805 16 6 0.020199129 0.016202399 -0.015765004 17 1 0.007862840 -0.004525333 0.003498729 18 1 -0.006653040 -0.003247121 0.009424524 19 6 0.033605448 0.152447981 -0.057725535 20 6 0.125415046 -0.107242987 0.001065780 21 8 -0.042982200 -0.014008836 0.002908749 22 8 -0.032251530 -0.023938254 0.022111823 23 8 -0.042917230 0.002977892 0.013504134 ------------------------------------------------------------------- Cartesian Forces: Max 0.152447981 RMS 0.033441127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084009244 RMS 0.012219974 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. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14088 -0.00569 -0.00332 0.00143 0.00463 Eigenvalues --- 0.00932 0.01040 0.01319 0.01420 0.01570 Eigenvalues --- 0.01679 0.01816 0.02262 0.02439 0.02759 Eigenvalues --- 0.02826 0.03076 0.03225 0.03257 0.03437 Eigenvalues --- 0.03660 0.03728 0.03824 0.04007 0.04337 Eigenvalues --- 0.04837 0.05532 0.06018 0.06639 0.07318 Eigenvalues --- 0.07438 0.07750 0.08692 0.09349 0.09619 Eigenvalues --- 0.09780 0.11402 0.12318 0.15353 0.16333 Eigenvalues --- 0.19744 0.20890 0.25078 0.27319 0.29125 Eigenvalues --- 0.33049 0.34093 0.37740 0.39222 0.39810 Eigenvalues --- 0.39966 0.40054 0.40182 0.40578 0.40971 Eigenvalues --- 0.41601 0.41904 0.44640 0.45765 0.52610 Eigenvalues --- 0.54874 1.12782 1.15489 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R1 R7 1 -0.61788 -0.61416 0.20874 0.15922 0.15828 R2 D60 D34 D6 D58 1 -0.13715 0.08288 -0.07594 0.07533 -0.07069 RFO step: Lambda0=1.274217580D-03 Lambda=-1.32494799D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.04613300 RMS(Int)= 0.00147771 Iteration 2 RMS(Cart)= 0.00134257 RMS(Int)= 0.00069110 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00069109 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71406 -0.02250 0.00000 -0.02857 -0.02817 2.68589 R2 2.68516 -0.00666 0.00000 0.00540 0.00582 2.69099 R3 2.05866 0.00419 0.00000 0.00341 0.00341 2.06206 R4 4.28729 -0.02879 0.00000 0.13092 0.13077 4.41807 R5 2.06976 0.00597 0.00000 0.00177 0.00177 2.07153 R6 2.83670 -0.00183 0.00000 -0.00574 -0.00518 2.83152 R7 2.67277 -0.01896 0.00000 -0.01837 -0.01839 2.65438 R8 4.59656 -0.03212 0.00000 -0.18334 -0.18372 4.41284 R9 2.06906 0.00610 0.00000 0.00502 0.00502 2.07408 R10 2.84654 -0.00881 0.00000 -0.00179 -0.00193 2.84461 R11 2.05785 0.00399 0.00000 0.00360 0.00360 2.06145 R12 2.04698 0.00427 0.00000 0.00232 0.00232 2.04930 R13 2.70791 -0.00139 0.00000 -0.02802 -0.02881 2.67910 R14 2.89156 0.00196 0.00000 -0.02217 -0.02198 2.86958 R15 2.04584 0.00603 0.00000 0.00630 0.00630 2.05214 R16 2.85757 0.00913 0.00000 0.00644 0.00632 2.86389 R17 2.09433 0.01005 0.00000 0.00607 0.00607 2.10040 R18 2.09132 0.00945 0.00000 0.00627 0.00627 2.09759 R19 2.86897 -0.00263 0.00000 0.00057 0.00108 2.87004 R20 2.08680 0.00918 0.00000 0.00589 0.00589 2.09268 R21 2.09803 0.01061 0.00000 0.00712 0.00712 2.10515 R22 3.53818 0.08401 0.00000 0.13561 0.13223 3.67042 R23 2.65852 0.01409 0.00000 -0.01971 -0.01784 2.64068 R24 2.33079 0.00651 0.00000 -0.00673 -0.00673 2.32406 R25 2.65179 0.01485 0.00000 -0.00259 0.00000 2.65179 R26 2.33223 0.00575 0.00000 -0.00725 -0.00725 2.32498 A1 2.03418 0.00098 0.00000 -0.00045 0.00007 2.03425 A2 2.13369 -0.00164 0.00000 0.00262 0.00234 2.13603 A3 2.11528 0.00065 0.00000 -0.00225 -0.00254 2.11274 A4 1.78034 -0.00889 0.00000 -0.04659 -0.04645 1.73389 A5 2.02976 0.00588 0.00000 0.02354 0.02277 2.05253 A6 1.91059 0.00800 0.00000 0.02376 0.02230 1.93289 A7 1.83053 -0.00381 0.00000 0.00603 0.00662 1.83715 A8 1.97292 -0.00608 0.00000 -0.03428 -0.03434 1.93859 A9 1.93482 0.00284 0.00000 0.01841 0.01771 1.95253 A10 1.70378 -0.00995 0.00000 0.00835 0.00834 1.71212 A11 2.08948 0.00596 0.00000 0.00118 0.00136 2.09084 A12 2.04677 0.00546 0.00000 0.00676 0.00613 2.05289 A13 1.88508 -0.00405 0.00000 -0.02405 -0.02403 1.86105 A14 1.79078 -0.00290 0.00000 0.00473 0.00477 1.79555 A15 1.90239 0.00096 0.00000 -0.00003 0.00022 1.90261 A16 2.00414 0.00606 0.00000 0.00797 0.00808 2.01223 A17 2.13043 -0.00231 0.00000 -0.00544 -0.00552 2.12490 A18 2.14810 -0.00380 0.00000 -0.00281 -0.00288 2.14521 A19 1.88024 0.00002 0.00000 0.00238 0.00242 1.88266 A20 1.83828 0.00158 0.00000 -0.02273 -0.02315 1.81513 A21 1.77311 -0.01003 0.00000 -0.01460 -0.01321 1.75990 A22 2.23437 -0.00487 0.00000 -0.00064 -0.00084 2.23353 A23 1.97951 -0.00488 0.00000 0.00284 0.00267 1.98218 A24 1.70258 0.01706 0.00000 0.02885 0.02799 1.73057 A25 1.81588 0.00067 0.00000 0.03804 0.03836 1.85424 A26 1.84052 -0.00176 0.00000 -0.01955 -0.01968 1.82084 A27 1.90188 -0.00828 0.00000 -0.03869 -0.03927 1.86261 A28 2.20335 -0.00209 0.00000 -0.00677 -0.00687 2.19649 A29 1.72826 0.01237 0.00000 0.02955 0.02974 1.75800 A30 1.95734 -0.00223 0.00000 -0.00669 -0.00733 1.95001 A31 1.85045 0.00221 0.00000 0.00517 0.00540 1.85585 A32 1.94406 -0.00274 0.00000 -0.00696 -0.00709 1.93697 A33 1.94410 -0.00039 0.00000 0.00288 0.00272 1.94682 A34 1.90522 -0.00111 0.00000 -0.00167 -0.00169 1.90353 A35 1.94546 0.00022 0.00000 -0.00138 -0.00143 1.94403 A36 1.87520 0.00171 0.00000 0.00171 0.00184 1.87704 A37 1.92860 0.00035 0.00000 0.00055 0.00119 1.92978 A38 1.98307 -0.00068 0.00000 -0.00142 -0.00181 1.98126 A39 1.82505 0.00055 0.00000 0.00109 0.00110 1.82614 A40 1.91209 0.00246 0.00000 0.00245 0.00233 1.91443 A41 1.91241 -0.00181 0.00000 -0.00095 -0.00120 1.91121 A42 1.90000 -0.00110 0.00000 -0.00188 -0.00179 1.89821 A43 1.42525 -0.01493 0.00000 -0.03731 -0.03695 1.38829 A44 1.83648 0.00827 0.00000 0.01756 0.01425 1.85073 A45 2.27181 0.00597 0.00000 0.02554 0.02532 2.29713 A46 2.56461 0.01236 0.00000 0.01590 0.01557 2.58018 A47 1.85528 0.01800 0.00000 0.02338 0.02368 1.87896 A48 1.42590 -0.01449 0.00000 -0.02093 -0.02064 1.40526 A49 1.85914 0.00746 0.00000 0.02319 0.02017 1.87932 A50 2.28179 0.00225 0.00000 0.01389 0.01365 2.29544 A51 2.55922 0.01503 0.00000 0.01046 0.01024 2.56946 A52 1.84899 0.02010 0.00000 0.02578 0.02587 1.87486 D1 -1.27014 -0.00231 0.00000 0.02283 0.02300 -1.24714 D2 3.03295 0.00525 0.00000 0.03448 0.03487 3.06782 D3 0.82377 -0.01043 0.00000 -0.03071 -0.03112 0.79265 D4 1.86218 -0.00314 0.00000 0.01288 0.01297 1.87515 D5 -0.11791 0.00442 0.00000 0.02452 0.02484 -0.09307 D6 -2.32710 -0.01126 0.00000 -0.04066 -0.04115 -2.36824 D7 0.10522 0.00049 0.00000 0.01661 0.01649 0.12171 D8 -3.07000 -0.00118 0.00000 0.00728 0.00724 -3.06276 D9 -3.02721 0.00133 0.00000 0.02643 0.02635 -3.00086 D10 0.08076 -0.00034 0.00000 0.01710 0.01710 0.09786 D11 -2.98744 -0.00402 0.00000 -0.00216 -0.00186 -2.98930 D12 0.86454 0.00109 0.00000 0.01518 0.01558 0.88012 D13 -0.90281 -0.01437 0.00000 -0.00502 -0.00420 -0.90701 D14 -0.86374 -0.00298 0.00000 0.00590 0.00574 -0.85801 D15 2.98824 0.00213 0.00000 0.02324 0.02318 3.01141 D16 1.22088 -0.01333 0.00000 0.00305 0.00339 1.22428 D17 1.24613 -0.00542 0.00000 0.01305 0.01229 1.25842 D18 -1.18508 -0.00031 0.00000 0.03039 0.02973 -1.15535 D19 -2.95243 -0.01577 0.00000 0.01020 0.00995 -2.94249 D20 -1.08183 0.01105 0.00000 0.02292 0.02333 -1.05849 D21 3.04396 0.00803 0.00000 0.02033 0.02068 3.06464 D22 0.97453 0.00939 0.00000 0.02268 0.02312 0.99766 D23 0.88971 0.00163 0.00000 -0.03893 -0.03895 0.85076 D24 -1.26769 -0.00139 0.00000 -0.04152 -0.04161 -1.30929 D25 2.94607 -0.00003 0.00000 -0.03917 -0.03916 2.90691 D26 2.93929 -0.00522 0.00000 -0.04111 -0.04127 2.89802 D27 0.78189 -0.00823 0.00000 -0.04371 -0.04392 0.73797 D28 -1.28754 -0.00688 0.00000 -0.04136 -0.04148 -1.32902 D29 1.08975 0.00331 0.00000 0.02753 0.02755 1.11729 D30 -2.01784 0.00496 0.00000 0.03702 0.03697 -1.98087 D31 3.11112 -0.00608 0.00000 0.00436 0.00445 3.11557 D32 0.00353 -0.00443 0.00000 0.01385 0.01388 0.01741 D33 -0.80324 0.01083 0.00000 0.01497 0.01501 -0.78823 D34 2.37235 0.01249 0.00000 0.02446 0.02443 2.39679 D35 -1.21250 0.00185 0.00000 0.00632 0.00682 -1.20567 D36 2.72250 0.00505 0.00000 0.00258 0.00325 2.72575 D37 0.61811 0.01301 0.00000 0.04175 0.04113 0.65925 D38 2.89412 0.00159 0.00000 0.01025 0.01055 2.90467 D39 0.54593 0.00480 0.00000 0.00650 0.00699 0.55291 D40 -1.55846 0.01276 0.00000 0.04568 0.04487 -1.51359 D41 0.88607 0.00348 0.00000 0.01767 0.01763 0.90370 D42 -1.46212 0.00668 0.00000 0.01393 0.01406 -1.44806 D43 2.71668 0.01464 0.00000 0.05310 0.05194 2.76862 D44 2.61591 -0.01147 0.00000 -0.02048 -0.02044 2.59546 D45 -1.59672 -0.01296 0.00000 -0.02314 -0.02308 -1.61981 D46 0.49662 -0.01291 0.00000 -0.02374 -0.02372 0.47290 D47 0.77367 0.00001 0.00000 -0.03576 -0.03561 0.73806 D48 2.84423 -0.00148 0.00000 -0.03841 -0.03825 2.80597 D49 -1.34561 -0.00143 0.00000 -0.03901 -0.03889 -1.38450 D50 -1.22178 0.00559 0.00000 -0.01081 -0.01081 -1.23259 D51 0.84877 0.00411 0.00000 -0.01347 -0.01345 0.83532 D52 2.94212 0.00416 0.00000 -0.01407 -0.01409 2.92803 D53 0.18077 0.00082 0.00000 -0.01120 -0.01124 0.16954 D54 2.30300 -0.00261 0.00000 -0.00592 -0.00592 2.29708 D55 -1.77873 0.00532 0.00000 0.00974 0.00904 -1.76969 D56 -2.05251 0.00354 0.00000 0.01303 0.01307 -2.03944 D57 0.06972 0.00012 0.00000 0.01831 0.01838 0.08810 D58 2.27118 0.00804 0.00000 0.03397 0.03335 2.30452 D59 2.00063 -0.00406 0.00000 -0.02219 -0.02163 1.97900 D60 -2.16033 -0.00749 0.00000 -0.01691 -0.01632 -2.17665 D61 0.04112 0.00044 0.00000 -0.00126 -0.00135 0.03977 D62 1.84167 0.00431 0.00000 -0.01696 -0.01766 1.82401 D63 2.57268 -0.02811 0.00000 -0.09158 -0.09339 2.47929 D64 -1.45365 0.01883 0.00000 -0.00090 -0.00148 -1.45513 D65 -2.42887 -0.00356 0.00000 -0.02136 -0.02127 -2.45014 D66 -1.69786 -0.03597 0.00000 -0.09598 -0.09700 -1.79487 D67 0.55899 0.01097 0.00000 -0.00530 -0.00509 0.55390 D68 -0.03315 0.00032 0.00000 0.00226 0.00224 -0.03091 D69 0.69786 -0.03209 0.00000 -0.07236 -0.07350 0.62436 D70 2.95472 0.01485 0.00000 0.01832 0.01841 2.97313 D71 -1.92425 -0.00311 0.00000 -0.04048 -0.03971 -1.96396 D72 -2.66363 0.02826 0.00000 0.02935 0.03187 -2.63176 D73 1.39233 -0.01780 0.00000 -0.05684 -0.05609 1.33624 D74 -0.03367 0.00042 0.00000 0.00252 0.00246 -0.03121 D75 -0.77305 0.03179 0.00000 0.07235 0.07403 -0.69902 D76 -3.00027 -0.01426 0.00000 -0.01384 -0.01392 -3.01419 D77 2.32794 0.00553 0.00000 0.01161 0.01133 2.33928 D78 1.58856 0.03690 0.00000 0.08144 0.08291 1.67147 D79 -0.63866 -0.00916 0.00000 -0.00475 -0.00505 -0.64370 D80 0.42556 -0.00130 0.00000 -0.00219 -0.00183 0.42374 D81 2.62343 -0.00016 0.00000 -0.00187 -0.00162 2.62181 D82 -1.57640 -0.00111 0.00000 -0.00327 -0.00313 -1.57953 D83 -1.63743 -0.00396 0.00000 -0.00969 -0.00947 -1.64690 D84 0.56043 -0.00282 0.00000 -0.00936 -0.00927 0.55117 D85 2.64379 -0.00377 0.00000 -0.01076 -0.01077 2.63302 D86 2.55916 -0.00381 0.00000 -0.00791 -0.00772 2.55144 D87 -1.52616 -0.00266 0.00000 -0.00759 -0.00752 -1.53368 D88 0.55719 -0.00362 0.00000 -0.00898 -0.00902 0.54817 D89 0.03147 -0.00043 0.00000 -0.00249 -0.00244 0.02903 D90 -2.89758 -0.01615 0.00000 -0.02402 -0.02421 -2.92179 D91 2.92668 0.01695 0.00000 0.02006 0.02028 2.94696 D92 -0.00237 0.00123 0.00000 -0.00147 -0.00149 -0.00386 Item Value Threshold Converged? Maximum Force 0.084009 0.000450 NO RMS Force 0.012220 0.000300 NO Maximum Displacement 0.235455 0.001800 NO RMS Displacement 0.046398 0.001200 NO Predicted change in Energy=-4.226596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.199895 0.237449 -0.714104 2 6 0 -2.049058 -0.069412 0.061486 3 6 0 -2.685886 2.506905 -0.170694 4 6 0 -3.584126 1.607563 -0.768485 5 1 0 -3.757762 -0.525619 -1.259282 6 1 0 -4.493593 1.928870 -1.278028 7 6 0 -0.402529 0.843024 -1.325009 8 1 0 0.564216 0.546964 -0.932872 9 6 0 -0.869817 2.153885 -1.595582 10 1 0 -0.285736 3.066042 -1.517517 11 1 0 -2.897079 3.583743 -0.191873 12 1 0 -1.778987 -1.125906 0.173480 13 6 0 -2.128667 2.142945 1.179482 14 1 0 -1.108257 2.581220 1.224974 15 1 0 -2.745910 2.576041 1.994058 16 6 0 -2.094520 0.638073 1.381537 17 1 0 -1.257085 0.370980 2.055111 18 1 0 -3.049584 0.303567 1.847310 19 6 0 -1.437917 1.968942 -2.988354 20 6 0 -0.747926 0.185256 -2.649371 21 8 0 -0.542907 1.134114 -3.662678 22 8 0 -0.457857 -0.916967 -3.112689 23 8 0 -1.881477 2.776110 -3.803364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421312 0.000000 3 C 2.389546 2.663994 0.000000 4 C 1.424009 2.420233 1.404638 0.000000 5 H 1.091196 2.207312 3.395607 2.195791 0.000000 6 H 2.202855 3.429749 2.197298 1.090872 2.562482 7 C 2.926633 2.337940 3.051993 3.319156 3.624237 8 H 3.783145 2.863192 3.871103 4.284931 4.465028 9 C 3.143087 3.013227 2.335173 2.889643 3.953868 10 H 4.139895 3.928565 2.808431 3.683421 5.002168 11 H 3.400310 3.758839 1.097557 2.170209 4.332090 12 H 2.159983 1.096204 3.760085 3.408472 2.515692 13 C 2.892078 2.480075 1.505303 2.489894 3.965194 14 H 3.691644 3.043790 2.107682 3.324427 4.779525 15 H 3.606835 3.349456 2.166687 3.045029 4.607425 16 C 2.402928 1.498377 2.500334 2.789522 3.330838 17 H 3.385394 2.189910 3.399684 3.862247 4.247644 18 H 2.566672 2.080704 3.009870 2.971283 3.292413 19 C 3.357803 3.718858 3.128264 3.108799 3.820236 20 C 3.124121 3.017706 3.910189 3.688458 3.390694 21 O 4.069112 4.193610 4.320979 4.224869 4.343537 22 O 3.821604 3.650433 5.034118 4.652108 3.804950 23 O 4.210291 4.802306 3.730394 3.670832 4.571019 6 7 8 9 10 6 H 0.000000 7 C 4.232974 0.000000 8 H 5.254543 1.084444 0.000000 9 C 3.644616 1.417718 2.253403 0.000000 10 H 4.365384 2.234392 2.722127 1.085944 0.000000 11 H 2.543068 3.875347 4.663868 2.850383 2.973963 12 H 4.336775 2.831394 3.084333 3.835780 4.760430 13 C 3.417318 3.307843 3.776349 3.047262 3.394452 14 H 4.260408 3.165722 3.404653 2.862692 2.903937 15 H 3.765604 4.417124 4.862202 4.072279 4.315520 16 C 3.807229 3.198473 3.526140 3.558205 4.191807 17 H 4.900185 3.518281 3.503733 4.081211 4.579360 18 H 3.807165 4.166716 4.565983 4.475329 5.156761 19 C 3.501996 2.259742 3.202430 1.515506 2.166683 20 C 4.353251 1.518517 2.190643 2.236254 3.129480 21 O 4.682532 2.359902 3.003715 2.328023 2.898310 22 O 5.268011 2.509269 2.817682 3.449850 4.294015 23 O 3.730722 3.473665 4.380665 2.506975 2.802775 11 12 13 14 15 11 H 0.000000 12 H 4.854319 0.000000 13 C 2.132363 3.437980 0.000000 14 H 2.492467 3.911305 1.111481 0.000000 15 H 2.411765 4.237200 1.109997 1.809260 0.000000 16 C 3.434632 2.161154 1.518760 2.184731 2.134295 17 H 4.249748 2.460403 2.160148 2.365679 2.661320 18 H 3.865370 2.541558 2.162728 3.056756 2.297367 19 C 3.543592 4.437523 4.228271 4.270327 5.186892 20 C 4.712523 3.278829 4.516538 4.569577 5.591889 21 O 4.856881 4.620789 5.194121 5.128633 6.239474 22 O 5.893841 3.547950 5.529684 5.610317 6.596602 23 O 3.837524 5.572390 5.028992 5.091173 5.864927 16 17 18 19 20 16 C 0.000000 17 H 1.107401 0.000000 18 H 1.113995 1.805762 0.000000 19 C 4.615007 5.293649 5.362331 0.000000 20 C 4.273942 4.735598 5.052897 1.942301 0.000000 21 O 5.300723 5.812532 6.110090 1.397387 1.403266 22 O 5.029402 5.385511 5.727857 3.050319 1.230325 23 O 5.612467 6.363666 6.277584 1.229840 3.054368 21 22 23 21 O 0.000000 22 O 2.125243 0.000000 23 O 2.123137 4.017778 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 1.112031 -0.496899 1.445814 2 6 0 1.375947 -1.309864 0.310224 3 6 0 1.555671 1.325598 -0.034596 4 6 0 1.288659 0.906246 1.279122 5 1 0 0.773278 -0.912568 2.396170 6 1 0 1.180332 1.601454 2.112761 7 6 0 -0.472379 -0.739378 -1.002865 8 1 0 -0.492659 -1.407307 -1.856959 9 6 0 -0.467712 0.678332 -1.004133 10 1 0 -0.561599 1.313852 -1.879674 11 1 0 1.680140 2.394328 -0.251290 12 1 0 1.314385 -2.396809 0.438381 13 6 0 2.571239 0.543673 -0.823995 14 1 0 2.254229 0.603993 -1.887600 15 1 0 3.582853 0.988874 -0.721389 16 6 0 2.655187 -0.897454 -0.352042 17 1 0 2.945522 -1.550705 -1.197799 18 1 0 3.426172 -0.982670 0.447524 19 6 0 -1.551315 0.964869 0.015896 20 6 0 -1.605078 -0.976362 -0.019644 21 8 0 -2.562180 0.029770 -0.221661 22 8 0 -2.208552 -2.000427 0.297861 23 8 0 -2.088788 2.015030 0.363447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3954919 0.7018626 0.5825117 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 459.7516206353 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) = 0.110355858993 A.U. after 16 cycles Convg = 0.3445D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017631719 0.020723414 0.007936272 2 6 -0.040542279 -0.007429073 -0.004351042 3 6 -0.027316988 -0.002933893 0.014306477 4 6 0.029893201 -0.017336187 0.008021531 5 1 0.002440277 -0.001840984 -0.006395393 6 1 0.001531866 0.001889027 -0.008515440 7 6 -0.042650703 0.012820808 -0.006762327 8 1 -0.004913737 -0.006151469 0.017851647 9 6 -0.019702637 -0.027520986 0.016224219 10 1 -0.008978796 0.010144381 0.016725145 11 1 0.005497782 0.005608764 -0.014313881 12 1 0.013342726 -0.002454058 -0.010487972 13 6 0.012807549 -0.009064612 -0.021287835 14 1 0.007539306 0.001376424 0.005565512 15 1 -0.005135198 0.007781380 0.001902372 16 6 0.019665503 0.014371241 -0.013777426 17 1 0.006032494 -0.003822629 0.002541425 18 1 -0.004786222 -0.002235372 0.008095610 19 6 0.028993067 0.136117985 -0.047343657 20 6 0.113633267 -0.093183007 -0.005819696 21 8 -0.042089745 -0.020157789 0.007392871 22 8 -0.025199859 -0.022438022 0.019127634 23 8 -0.037692593 0.005734656 0.013363956 ------------------------------------------------------------------- Cartesian Forces: Max 0.136117985 RMS 0.029520970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075435825 RMS 0.010916303 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. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14001 -0.00425 -0.00259 0.00165 0.00485 Eigenvalues --- 0.00923 0.01042 0.01321 0.01416 0.01563 Eigenvalues --- 0.01782 0.01868 0.02259 0.02460 0.02719 Eigenvalues --- 0.02843 0.03043 0.03233 0.03289 0.03412 Eigenvalues --- 0.03668 0.03740 0.03873 0.04169 0.04459 Eigenvalues --- 0.04915 0.05550 0.05977 0.06631 0.07310 Eigenvalues --- 0.07432 0.07737 0.08684 0.09337 0.09606 Eigenvalues --- 0.09729 0.11650 0.12475 0.15336 0.16352 Eigenvalues --- 0.19757 0.20843 0.25100 0.27114 0.29171 Eigenvalues --- 0.32525 0.34099 0.37680 0.38740 0.39800 Eigenvalues --- 0.39933 0.40054 0.40182 0.40577 0.40808 Eigenvalues --- 0.40977 0.41882 0.44638 0.45751 0.52377 Eigenvalues --- 0.54852 1.12566 1.15437 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R1 R7 1 -0.63532 -0.60346 0.20591 0.15568 0.15536 R2 D60 D34 D6 D58 1 -0.13755 0.08043 -0.07425 0.07273 -0.06761 RFO step: Lambda0=1.525108941D-03 Lambda=-1.13786772D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04446453 RMS(Int)= 0.00162705 Iteration 2 RMS(Cart)= 0.00144899 RMS(Int)= 0.00066447 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00066447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68589 -0.01716 0.00000 -0.02844 -0.02855 2.65734 R2 2.69099 -0.00565 0.00000 0.00222 0.00225 2.69323 R3 2.06206 0.00324 0.00000 0.00370 0.00370 2.06577 R4 4.41807 -0.02495 0.00000 -0.17364 -0.17379 4.24428 R5 2.07153 0.00458 0.00000 0.00547 0.00547 2.07699 R6 2.83152 -0.00078 0.00000 0.00220 0.00209 2.83361 R7 2.65438 -0.01080 0.00000 -0.02156 -0.02143 2.63295 R8 4.41284 -0.02740 0.00000 0.14792 0.14766 4.56050 R9 2.07408 0.00472 0.00000 0.00230 0.00230 2.07638 R10 2.84461 -0.00657 0.00000 -0.00822 -0.00749 2.83712 R11 2.06145 0.00326 0.00000 0.00353 0.00353 2.06498 R12 2.04930 0.00375 0.00000 0.00571 0.00571 2.05502 R13 2.67910 0.00381 0.00000 -0.01227 -0.01278 2.66632 R14 2.86958 0.00340 0.00000 -0.00061 -0.00066 2.86892 R15 2.05214 0.00489 0.00000 0.00254 0.00254 2.05468 R16 2.86389 0.00545 0.00000 -0.01083 -0.01067 2.85322 R17 2.10040 0.00769 0.00000 0.00603 0.00603 2.10642 R18 2.09759 0.00729 0.00000 0.00599 0.00599 2.10358 R19 2.87004 -0.00161 0.00000 -0.00002 0.00068 2.87072 R20 2.09268 0.00703 0.00000 0.00469 0.00469 2.09738 R21 2.10515 0.00816 0.00000 0.00621 0.00621 2.11136 R22 3.67042 0.07544 0.00000 0.13894 0.13537 3.80579 R23 2.64068 0.01611 0.00000 -0.00018 0.00253 2.64321 R24 2.32406 0.00850 0.00000 -0.00471 -0.00471 2.31935 R25 2.65179 0.01112 0.00000 -0.01432 -0.01229 2.63950 R26 2.32498 0.00696 0.00000 -0.00474 -0.00474 2.32023 A1 2.03425 0.00141 0.00000 0.00625 0.00639 2.04064 A2 2.13603 -0.00145 0.00000 -0.00125 -0.00133 2.13469 A3 2.11274 0.00003 0.00000 -0.00514 -0.00523 2.10751 A4 1.73389 -0.00721 0.00000 0.01343 0.01388 1.74777 A5 2.05253 0.00476 0.00000 -0.00263 -0.00261 2.04992 A6 1.93289 0.00681 0.00000 0.01395 0.01325 1.94615 A7 1.83715 -0.00362 0.00000 -0.02456 -0.02473 1.81242 A8 1.93859 -0.00631 0.00000 0.00254 0.00207 1.94066 A9 1.95253 0.00267 0.00000 -0.00316 -0.00271 1.94982 A10 1.71212 -0.00867 0.00000 -0.03275 -0.03253 1.67958 A11 2.09084 0.00520 0.00000 0.01766 0.01709 2.10793 A12 2.05289 0.00433 0.00000 0.01543 0.01392 2.06681 A13 1.86105 -0.00379 0.00000 0.01151 0.01181 1.87286 A14 1.79555 -0.00323 0.00000 -0.04304 -0.04305 1.75250 A15 1.90261 0.00171 0.00000 0.01196 0.01167 1.91428 A16 2.01223 0.00496 0.00000 0.00829 0.00866 2.02089 A17 2.12490 -0.00214 0.00000 -0.00658 -0.00676 2.11814 A18 2.14521 -0.00288 0.00000 -0.00181 -0.00200 2.14321 A19 1.88266 -0.00054 0.00000 -0.02113 -0.02076 1.86190 A20 1.81513 0.00118 0.00000 0.03764 0.03741 1.85255 A21 1.75990 -0.00793 0.00000 -0.00575 -0.00617 1.75372 A22 2.23353 -0.00430 0.00000 -0.02114 -0.02129 2.21223 A23 1.98218 -0.00413 0.00000 -0.00893 -0.00875 1.97344 A24 1.73057 0.01482 0.00000 0.02586 0.02556 1.75613 A25 1.85424 0.00051 0.00000 -0.02779 -0.02814 1.82610 A26 1.82084 -0.00219 0.00000 0.00710 0.00725 1.82809 A27 1.86261 -0.00675 0.00000 -0.02094 -0.01971 1.84290 A28 2.19649 -0.00155 0.00000 0.00326 0.00283 2.19932 A29 1.75800 0.00999 0.00000 0.02826 0.02770 1.78570 A30 1.95001 -0.00137 0.00000 0.00288 0.00260 1.95261 A31 1.85585 0.00216 0.00000 0.00385 0.00373 1.85958 A32 1.93697 -0.00237 0.00000 -0.00528 -0.00538 1.93159 A33 1.94682 -0.00044 0.00000 0.00242 0.00279 1.94961 A34 1.90353 -0.00109 0.00000 -0.00381 -0.00375 1.89978 A35 1.94403 0.00018 0.00000 -0.00074 -0.00078 1.94325 A36 1.87704 0.00146 0.00000 0.00324 0.00306 1.88010 A37 1.92978 0.00140 0.00000 0.00661 0.00634 1.93613 A38 1.98126 -0.00098 0.00000 -0.00312 -0.00307 1.97819 A39 1.82614 0.00023 0.00000 -0.00110 -0.00103 1.82512 A40 1.91443 0.00192 0.00000 0.00411 0.00438 1.91880 A41 1.91121 -0.00192 0.00000 -0.00490 -0.00502 1.90619 A42 1.89821 -0.00088 0.00000 -0.00226 -0.00230 1.89591 A43 1.38829 -0.01103 0.00000 -0.02497 -0.02461 1.36369 A44 1.85073 0.00445 0.00000 0.01541 0.01228 1.86301 A45 2.29713 0.00185 0.00000 0.01981 0.01969 2.31682 A46 2.58018 0.01175 0.00000 0.00610 0.00587 2.58605 A47 1.87896 0.01892 0.00000 0.02000 0.02028 1.89924 A48 1.40526 -0.01377 0.00000 -0.02942 -0.02894 1.37633 A49 1.87932 0.00279 0.00000 0.01572 0.01256 1.89188 A50 2.29544 0.00217 0.00000 -0.00360 -0.00334 2.29210 A51 2.56946 0.01367 0.00000 0.03396 0.03320 2.60267 A52 1.87486 0.01826 0.00000 0.03557 0.03684 1.91169 D1 -1.24714 -0.00207 0.00000 -0.02486 -0.02478 -1.27192 D2 3.06782 0.00494 0.00000 -0.00297 -0.00296 3.06487 D3 0.79265 -0.01033 0.00000 -0.00991 -0.00994 0.78270 D4 1.87515 -0.00292 0.00000 -0.03344 -0.03333 1.84182 D5 -0.09307 0.00410 0.00000 -0.01154 -0.01150 -0.10457 D6 -2.36824 -0.01118 0.00000 -0.01848 -0.01849 -2.38674 D7 0.12171 0.00044 0.00000 -0.02610 -0.02593 0.09578 D8 -3.06276 -0.00123 0.00000 -0.02841 -0.02835 -3.09110 D9 -3.00086 0.00129 0.00000 -0.01769 -0.01757 -3.01843 D10 0.09786 -0.00037 0.00000 -0.02000 -0.01998 0.07787 D11 -2.98930 -0.00375 0.00000 0.00771 0.00752 -2.98178 D12 0.88012 0.00126 0.00000 0.02162 0.02188 0.90200 D13 -0.90701 -0.01239 0.00000 -0.01354 -0.01306 -0.92007 D14 -0.85801 -0.00291 0.00000 0.00155 0.00139 -0.85661 D15 3.01141 0.00210 0.00000 0.01547 0.01575 3.02716 D16 1.22428 -0.01155 0.00000 -0.01969 -0.01918 1.20509 D17 1.25842 -0.00540 0.00000 -0.01600 -0.01570 1.24272 D18 -1.15535 -0.00039 0.00000 -0.00209 -0.00134 -1.15669 D19 -2.94249 -0.01404 0.00000 -0.03725 -0.03627 -2.97876 D20 -1.05849 0.01028 0.00000 0.03259 0.03277 -1.02572 D21 3.06464 0.00739 0.00000 0.02436 0.02435 3.08899 D22 0.99766 0.00883 0.00000 0.02946 0.02940 1.02706 D23 0.85076 0.00194 0.00000 0.05762 0.05800 0.90876 D24 -1.30929 -0.00095 0.00000 0.04939 0.04957 -1.25972 D25 2.90691 0.00049 0.00000 0.05449 0.05463 2.96154 D26 2.89802 -0.00499 0.00000 0.02644 0.02676 2.92477 D27 0.73797 -0.00788 0.00000 0.01822 0.01833 0.75630 D28 -1.32902 -0.00644 0.00000 0.02332 0.02339 -1.30563 D29 1.11729 0.00282 0.00000 -0.02292 -0.02312 1.09417 D30 -1.98087 0.00449 0.00000 -0.02045 -0.02054 -2.00141 D31 3.11557 -0.00567 0.00000 -0.02417 -0.02447 3.09110 D32 0.01741 -0.00400 0.00000 -0.02171 -0.02189 -0.00448 D33 -0.78823 0.01042 0.00000 0.04236 0.04258 -0.74565 D34 2.39679 0.01208 0.00000 0.04483 0.04517 2.44195 D35 -1.20567 0.00225 0.00000 0.03740 0.03649 -1.16919 D36 2.72575 0.00528 0.00000 0.04670 0.04624 2.77199 D37 0.65925 0.01094 0.00000 0.04950 0.04877 0.70802 D38 2.90467 0.00190 0.00000 0.02852 0.02817 2.93284 D39 0.55291 0.00492 0.00000 0.03782 0.03792 0.59083 D40 -1.51359 0.01059 0.00000 0.04061 0.04046 -1.47313 D41 0.90370 0.00287 0.00000 0.02938 0.02942 0.93311 D42 -1.44806 0.00589 0.00000 0.03868 0.03917 -1.40889 D43 2.76862 0.01155 0.00000 0.04148 0.04171 2.81033 D44 2.59546 -0.01063 0.00000 -0.01831 -0.01848 2.57699 D45 -1.61981 -0.01194 0.00000 -0.02345 -0.02368 -1.64348 D46 0.47290 -0.01199 0.00000 -0.02130 -0.02159 0.45131 D47 0.73806 0.00000 0.00000 0.04115 0.04125 0.77931 D48 2.80597 -0.00131 0.00000 0.03601 0.03605 2.84202 D49 -1.38450 -0.00135 0.00000 0.03816 0.03814 -1.34637 D50 -1.23259 0.00513 0.00000 0.04371 0.04378 -1.18881 D51 0.83532 0.00382 0.00000 0.03857 0.03859 0.87391 D52 2.92803 0.00377 0.00000 0.04072 0.04067 2.96870 D53 0.16954 0.00092 0.00000 -0.02442 -0.02450 0.14504 D54 2.29708 -0.00299 0.00000 -0.04011 -0.04044 2.25664 D55 -1.76969 0.00426 0.00000 -0.00375 -0.00434 -1.77403 D56 -2.03944 0.00422 0.00000 -0.01643 -0.01623 -2.05567 D57 0.08810 0.00030 0.00000 -0.03212 -0.03217 0.05593 D58 2.30452 0.00755 0.00000 0.00424 0.00393 2.30845 D59 1.97900 -0.00280 0.00000 -0.01432 -0.01364 1.96535 D60 -2.17665 -0.00671 0.00000 -0.03001 -0.02958 -2.20623 D61 0.03977 0.00054 0.00000 0.00635 0.00652 0.04629 D62 1.82401 0.00325 0.00000 0.04069 0.04046 1.86447 D63 2.47929 -0.02616 0.00000 -0.03730 -0.03912 2.44017 D64 -1.45513 0.01534 0.00000 0.04922 0.04880 -1.40633 D65 -2.45014 -0.00363 0.00000 0.00902 0.00943 -2.44071 D66 -1.79487 -0.03304 0.00000 -0.06896 -0.07015 -1.86501 D67 0.55390 0.00846 0.00000 0.01755 0.01777 0.57167 D68 -0.03091 0.00015 0.00000 -0.00363 -0.00364 -0.03455 D69 0.62436 -0.02926 0.00000 -0.08162 -0.08322 0.54115 D70 2.97313 0.01223 0.00000 0.00489 0.00471 2.97784 D71 -1.96396 -0.00215 0.00000 0.02203 0.02260 -1.94136 D72 -2.63176 0.02810 0.00000 0.10151 0.10313 -2.52863 D73 1.33624 -0.01480 0.00000 0.01879 0.01934 1.35559 D74 -0.03121 0.00019 0.00000 -0.00381 -0.00383 -0.03504 D75 -0.69902 0.03044 0.00000 0.07567 0.07671 -0.62231 D76 -3.01419 -0.01245 0.00000 -0.00705 -0.00708 -3.02128 D77 2.33928 0.00495 0.00000 0.02398 0.02382 2.36309 D78 1.67147 0.03520 0.00000 0.10347 0.10435 1.77582 D79 -0.64370 -0.00770 0.00000 0.02074 0.02056 -0.62315 D80 0.42374 -0.00111 0.00000 -0.01589 -0.01596 0.40778 D81 2.62181 0.00002 0.00000 -0.01220 -0.01214 2.60967 D82 -1.57953 -0.00106 0.00000 -0.01545 -0.01537 -1.59490 D83 -1.64690 -0.00366 0.00000 -0.02186 -0.02200 -1.66890 D84 0.55117 -0.00253 0.00000 -0.01817 -0.01818 0.53298 D85 2.63302 -0.00362 0.00000 -0.02142 -0.02141 2.61160 D86 2.55144 -0.00335 0.00000 -0.01880 -0.01888 2.53256 D87 -1.53368 -0.00222 0.00000 -0.01511 -0.01507 -1.54874 D88 0.54817 -0.00331 0.00000 -0.01836 -0.01829 0.52988 D89 0.02903 -0.00016 0.00000 0.00340 0.00340 0.03243 D90 -2.92179 -0.01329 0.00000 0.00230 0.00229 -2.91950 D91 2.94696 0.01394 0.00000 0.00981 0.00990 2.95686 D92 -0.00386 0.00081 0.00000 0.00871 0.00879 0.00494 Item Value Threshold Converged? Maximum Force 0.075436 0.000450 NO RMS Force 0.010916 0.000300 NO Maximum Displacement 0.163652 0.001800 NO RMS Displacement 0.044746 0.001200 NO Predicted change in Energy=-3.675056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.172648 0.249058 -0.734865 2 6 0 -2.024934 -0.043292 0.023223 3 6 0 -2.742864 2.523341 -0.149065 4 6 0 -3.590709 1.611009 -0.773628 5 1 0 -3.713737 -0.517884 -1.295235 6 1 0 -4.498673 1.912368 -1.301707 7 6 0 -0.439182 0.825608 -1.309000 8 1 0 0.518386 0.512365 -0.899699 9 6 0 -0.844934 2.147119 -1.591423 10 1 0 -0.234205 3.040202 -1.483669 11 1 0 -2.961507 3.599927 -0.170666 12 1 0 -1.737203 -1.099623 0.120120 13 6 0 -2.150749 2.154235 1.180290 14 1 0 -1.145077 2.633008 1.223795 15 1 0 -2.774522 2.551576 2.012255 16 6 0 -2.053950 0.648125 1.353466 17 1 0 -1.186912 0.396306 1.998969 18 1 0 -2.985106 0.273828 1.844558 19 6 0 -1.413029 2.018765 -2.984430 20 6 0 -0.776941 0.142585 -2.622099 21 8 0 -0.629508 1.072817 -3.653544 22 8 0 -0.515564 -0.981101 -3.042267 23 8 0 -1.818792 2.843446 -3.797846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406205 0.000000 3 C 2.387518 2.670714 0.000000 4 C 1.425197 2.413158 1.393295 0.000000 5 H 1.093157 2.194453 3.391954 2.195312 0.000000 6 H 2.201420 3.420443 2.187404 1.092741 2.553878 7 C 2.851995 2.245977 3.087831 3.291747 3.539473 8 H 3.704084 2.762068 3.904258 4.255300 4.373640 9 C 3.123233 2.966038 2.413312 2.914701 3.926831 10 H 4.121364 3.871094 2.888197 3.716567 4.980224 11 H 3.404588 3.766670 1.098775 2.171463 4.334382 12 H 2.147194 1.099097 3.769574 3.403204 2.499667 13 C 2.888216 2.486716 1.501340 2.487242 3.963757 14 H 3.691966 3.062369 2.109430 3.318930 4.782431 15 H 3.606488 3.354321 2.161736 3.051552 4.609034 16 C 2.402470 1.499482 2.499727 2.795228 3.336178 17 H 3.382112 2.190685 3.399900 3.865364 4.251161 18 H 2.586350 2.083208 3.015547 3.001617 3.319037 19 C 3.359861 3.697632 3.172121 3.129888 3.818537 20 C 3.051623 2.930830 3.955850 3.672928 3.289614 21 O 3.957882 4.087974 4.341851 4.165607 4.195762 22 O 3.727934 3.543291 5.060889 4.617605 3.673554 23 O 4.236228 4.793362 3.777563 3.715439 4.599176 6 7 8 9 10 6 H 0.000000 7 C 4.202448 0.000000 8 H 5.224223 1.087467 0.000000 9 C 3.672718 1.410954 2.238202 0.000000 10 H 4.414840 2.230909 2.701366 1.087289 0.000000 11 H 2.547545 3.918517 4.708947 2.934123 3.078221 12 H 4.326592 2.726491 2.954017 3.777149 4.687141 13 C 3.425135 3.300193 3.761167 3.063918 3.399229 14 H 4.259588 3.190617 3.431248 2.872564 2.885456 15 H 3.789937 4.411747 4.845730 4.107723 4.348960 16 C 3.824254 3.118926 3.422294 3.518675 4.133139 17 H 4.915350 3.418488 3.365084 4.009141 4.475110 18 H 3.856770 4.090368 4.456714 4.460439 5.128097 19 C 3.516259 2.275758 3.216476 1.509860 2.164543 20 C 4.327454 1.518167 2.186612 2.255011 3.160185 21 O 4.605043 2.365212 3.035694 2.335140 2.955542 22 O 5.221769 2.504845 2.808931 3.463986 4.321952 23 O 3.778807 3.488460 4.392676 2.510294 2.811591 11 12 13 14 15 11 H 0.000000 12 H 4.865105 0.000000 13 C 2.138325 3.447111 0.000000 14 H 2.485734 3.937162 1.114672 0.000000 15 H 2.428815 4.241163 1.113166 1.812013 0.000000 16 C 3.443801 2.162428 1.519120 2.186921 2.139241 17 H 4.256723 2.463879 2.165533 2.367590 2.676914 18 H 3.889038 2.533242 2.161789 3.055615 2.293601 19 C 3.579822 4.412218 4.231723 4.261251 5.206190 20 C 4.768130 3.159897 4.515777 4.596589 5.592030 21 O 4.894379 4.492997 5.181659 5.146693 6.236112 22 O 5.934184 3.392218 5.507645 5.626487 6.567411 23 O 3.877434 5.559218 5.036570 5.071002 5.895412 16 17 18 19 20 16 C 0.000000 17 H 1.109884 0.000000 18 H 1.117283 1.808962 0.000000 19 C 4.594211 5.245739 5.369857 0.000000 20 C 4.206119 4.646151 4.984399 2.013938 0.000000 21 O 5.222983 5.720077 6.034596 1.398727 1.396763 22 O 4.933911 5.268968 5.617343 3.131771 1.227815 23 O 5.604529 6.323831 6.308720 1.227349 3.124497 21 22 23 21 O 0.000000 22 O 2.145978 0.000000 23 O 2.137837 4.110531 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 1.059841 -0.528228 1.419153 2 6 0 1.313790 -1.301798 0.272631 3 6 0 1.600470 1.343152 0.038611 4 6 0 1.274511 0.876500 1.310326 5 1 0 0.689221 -0.966608 2.349452 6 1 0 1.144805 1.539816 2.168971 7 6 0 -0.448992 -0.723207 -0.993166 8 1 0 -0.448509 -1.389824 -1.852356 9 6 0 -0.467228 0.687391 -1.019066 10 1 0 -0.532639 1.309652 -1.908285 11 1 0 1.736897 2.417295 -0.148236 12 1 0 1.222739 -2.393020 0.367271 13 6 0 2.584622 0.558576 -0.779868 14 1 0 2.283844 0.685668 -1.845642 15 1 0 3.614516 0.959438 -0.646578 16 6 0 2.603907 -0.907376 -0.381949 17 1 0 2.860979 -1.534741 -1.260681 18 1 0 3.378991 -1.064003 0.407376 19 6 0 -1.553897 1.013697 -0.022897 20 6 0 -1.586110 -0.999980 -0.026114 21 8 0 -2.530775 0.021069 -0.152655 22 8 0 -2.150585 -2.045366 0.283832 23 8 0 -2.098181 2.064792 0.301667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3715417 0.7158880 0.5850843 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 460.1426648605 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) = 0.751266427446E-01 A.U. after 15 cycles Convg = 0.8757D-08 -V/T = 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005415897 0.020329921 0.000762596 2 6 -0.028890663 -0.013369821 0.005786664 3 6 -0.023241840 -0.000895568 0.016047806 4 6 0.023476426 -0.015834592 0.004799284 5 1 0.002379338 -0.000975414 -0.006237264 6 1 0.002127458 0.001641063 -0.007901876 7 6 -0.033012176 0.011754126 -0.010489422 8 1 -0.005926452 -0.005667360 0.017745914 9 6 -0.018145866 -0.021616392 0.009471443 10 1 -0.009654737 0.009109967 0.017119943 11 1 0.004995890 0.004328955 -0.013508757 12 1 0.012432072 -0.001327065 -0.009614240 13 6 0.013772078 -0.007246923 -0.018768349 14 1 0.005707923 0.000752001 0.005175279 15 1 -0.004167928 0.006484048 0.001052883 16 6 0.016828937 0.013635973 -0.011350555 17 1 0.004875015 -0.002834834 0.001243318 18 1 -0.002748463 -0.002024224 0.007120758 19 6 0.034035691 0.112700233 -0.041292165 20 6 0.096004826 -0.080417688 -0.002681041 21 8 -0.043964952 -0.018072261 0.008680237 22 8 -0.021239827 -0.017782092 0.014812214 23 8 -0.031058647 0.007327947 0.012025333 ------------------------------------------------------------------- Cartesian Forces: Max 0.112700233 RMS 0.025231804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062695036 RMS 0.009370793 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. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13845 -0.00412 0.00004 0.00209 0.00480 Eigenvalues --- 0.00925 0.01045 0.01316 0.01412 0.01566 Eigenvalues --- 0.01773 0.01891 0.02243 0.02448 0.02681 Eigenvalues --- 0.02833 0.03082 0.03214 0.03396 0.03460 Eigenvalues --- 0.03679 0.03763 0.03862 0.04171 0.04472 Eigenvalues --- 0.05047 0.05464 0.05972 0.06690 0.07318 Eigenvalues --- 0.07440 0.07749 0.08742 0.09312 0.09585 Eigenvalues --- 0.09682 0.11573 0.12468 0.15325 0.16283 Eigenvalues --- 0.19858 0.21437 0.25065 0.26882 0.29268 Eigenvalues --- 0.31855 0.34073 0.37272 0.38092 0.39776 Eigenvalues --- 0.39899 0.40052 0.40182 0.40378 0.40578 Eigenvalues --- 0.40975 0.41922 0.44640 0.45729 0.52253 Eigenvalues --- 0.54851 1.12279 1.15056 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 -0.62753 -0.61745 0.20633 0.15206 0.14411 R2 D60 D6 D34 D58 1 -0.13780 0.07776 0.07185 -0.07061 -0.06803 RFO step: Lambda0=1.823912894D-03 Lambda=-9.41194523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.07152918 RMS(Int)= 0.00369196 Iteration 2 RMS(Cart)= 0.00372334 RMS(Int)= 0.00153431 Iteration 3 RMS(Cart)= 0.00001298 RMS(Int)= 0.00153425 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65734 -0.00372 0.00000 0.00052 0.00066 2.65800 R2 2.69323 -0.00489 0.00000 0.00320 0.00359 2.69683 R3 2.06577 0.00270 0.00000 0.00448 0.00448 2.07025 R4 4.24428 -0.01989 0.00000 -0.00154 -0.00165 4.24263 R5 2.07699 0.00368 0.00000 0.00366 0.00366 2.08065 R6 2.83361 -0.00043 0.00000 -0.00721 -0.00655 2.82706 R7 2.63295 -0.00485 0.00000 -0.01597 -0.01577 2.61718 R8 4.56050 -0.02427 0.00000 0.03287 0.03206 4.59256 R9 2.07638 0.00351 0.00000 0.00412 0.00412 2.08051 R10 2.83712 -0.00403 0.00000 -0.00933 -0.00897 2.82816 R11 2.06498 0.00250 0.00000 0.00519 0.00519 2.07017 R12 2.05502 0.00309 0.00000 0.00622 0.00622 2.06124 R13 2.66632 0.00431 0.00000 -0.01299 -0.01405 2.65227 R14 2.86892 0.00269 0.00000 0.00220 0.00308 2.87200 R15 2.05468 0.00376 0.00000 0.00462 0.00462 2.05930 R16 2.85322 0.00334 0.00000 -0.02141 -0.02202 2.83120 R17 2.10642 0.00567 0.00000 0.00812 0.00812 2.11455 R18 2.10358 0.00544 0.00000 0.00917 0.00917 2.11275 R19 2.87072 -0.00081 0.00000 0.00155 0.00283 2.87355 R20 2.09738 0.00517 0.00000 0.00757 0.00757 2.10494 R21 2.11136 0.00610 0.00000 0.00958 0.00958 2.12094 R22 3.80579 0.06270 0.00000 0.22212 0.21451 4.02030 R23 2.64321 0.01404 0.00000 -0.00319 0.00137 2.64458 R24 2.31935 0.00722 0.00000 -0.00550 -0.00550 2.31386 R25 2.63950 0.00926 0.00000 0.00640 0.01251 2.65201 R26 2.32023 0.00668 0.00000 -0.00513 -0.00513 2.31511 A1 2.04064 -0.00013 0.00000 0.00280 0.00241 2.04305 A2 2.13469 -0.00021 0.00000 0.00012 0.00018 2.13487 A3 2.10751 0.00030 0.00000 -0.00352 -0.00347 2.10404 A4 1.74777 -0.00646 0.00000 -0.03075 -0.03018 1.71759 A5 2.04992 0.00439 0.00000 0.01416 0.01279 2.06271 A6 1.94615 0.00610 0.00000 0.03003 0.02864 1.97479 A7 1.81242 -0.00307 0.00000 -0.02225 -0.02134 1.79108 A8 1.94066 -0.00673 0.00000 -0.02638 -0.02709 1.91357 A9 1.94982 0.00283 0.00000 0.02050 0.01992 1.96974 A10 1.67958 -0.00643 0.00000 -0.00389 -0.00367 1.67592 A11 2.10793 0.00329 0.00000 0.00913 0.00828 2.11621 A12 2.06681 0.00403 0.00000 0.02351 0.02200 2.08881 A13 1.87286 -0.00350 0.00000 -0.01439 -0.01333 1.85953 A14 1.75250 -0.00429 0.00000 -0.06120 -0.06187 1.69063 A15 1.91428 0.00195 0.00000 0.01698 0.01606 1.93034 A16 2.02089 0.00449 0.00000 0.01740 0.01706 2.03795 A17 2.11814 -0.00210 0.00000 -0.00999 -0.00986 2.10828 A18 2.14321 -0.00246 0.00000 -0.00778 -0.00763 2.13558 A19 1.86190 -0.00146 0.00000 -0.04488 -0.04417 1.81773 A20 1.85255 0.00130 0.00000 0.01401 0.01166 1.86421 A21 1.75372 -0.00666 0.00000 -0.00348 -0.00205 1.75167 A22 2.21223 -0.00368 0.00000 -0.01457 -0.01531 2.19693 A23 1.97344 -0.00265 0.00000 0.00733 0.00736 1.98080 A24 1.75613 0.01229 0.00000 0.04609 0.04507 1.80120 A25 1.82610 0.00098 0.00000 0.00844 0.00687 1.83297 A26 1.82809 -0.00281 0.00000 -0.00645 -0.00551 1.82258 A27 1.84290 -0.00536 0.00000 -0.05830 -0.05586 1.78704 A28 2.19932 -0.00155 0.00000 -0.00433 -0.00428 2.19504 A29 1.78570 0.00809 0.00000 0.04035 0.03918 1.82488 A30 1.95261 -0.00055 0.00000 0.00590 0.00476 1.95737 A31 1.85958 0.00181 0.00000 0.01040 0.01051 1.87009 A32 1.93159 -0.00252 0.00000 -0.01415 -0.01399 1.91760 A33 1.94961 0.00074 0.00000 0.00916 0.00866 1.95827 A34 1.89978 -0.00088 0.00000 -0.00645 -0.00650 1.89328 A35 1.94325 -0.00033 0.00000 -0.00272 -0.00299 1.94026 A36 1.88010 0.00106 0.00000 0.00303 0.00351 1.88361 A37 1.93613 0.00113 0.00000 0.01357 0.01289 1.94902 A38 1.97819 -0.00091 0.00000 -0.00690 -0.00672 1.97147 A39 1.82512 0.00036 0.00000 -0.00032 -0.00014 1.82498 A40 1.91880 0.00175 0.00000 0.00375 0.00379 1.92260 A41 1.90619 -0.00168 0.00000 -0.00642 -0.00606 1.90012 A42 1.89591 -0.00086 0.00000 -0.00454 -0.00466 1.89125 A43 1.36369 -0.00880 0.00000 -0.03371 -0.03313 1.33055 A44 1.86301 0.00258 0.00000 0.02322 0.01460 1.87762 A45 2.31682 0.00037 0.00000 -0.01323 -0.01272 2.30410 A46 2.58605 0.01051 0.00000 0.05015 0.04889 2.63494 A47 1.89924 0.01679 0.00000 0.06399 0.06680 1.96604 A48 1.37633 -0.01157 0.00000 -0.05066 -0.04985 1.32647 A49 1.89188 0.00067 0.00000 -0.00936 -0.01633 1.87555 A50 2.29210 0.00269 0.00000 0.05663 0.05610 2.34821 A51 2.60267 0.01047 0.00000 -0.00558 -0.00562 2.59704 A52 1.91169 0.01523 0.00000 0.02405 0.02424 1.93593 D1 -1.27192 -0.00101 0.00000 -0.00627 -0.00507 -1.27699 D2 3.06487 0.00498 0.00000 0.03404 0.03441 3.09928 D3 0.78270 -0.00974 0.00000 -0.04090 -0.04140 0.74130 D4 1.84182 -0.00223 0.00000 -0.03098 -0.03007 1.81175 D5 -0.10457 0.00376 0.00000 0.00933 0.00941 -0.09516 D6 -2.38674 -0.01096 0.00000 -0.06562 -0.06640 -2.45314 D7 0.09578 0.00034 0.00000 -0.02179 -0.02174 0.07404 D8 -3.09110 -0.00136 0.00000 -0.03093 -0.03124 -3.12234 D9 -3.01843 0.00155 0.00000 0.00245 0.00274 -3.01569 D10 0.07787 -0.00015 0.00000 -0.00668 -0.00676 0.07111 D11 -2.98178 -0.00392 0.00000 0.04718 0.04634 -2.93544 D12 0.90200 0.00093 0.00000 0.08920 0.08901 0.99101 D13 -0.92007 -0.01032 0.00000 0.03717 0.03793 -0.88214 D14 -0.85661 -0.00283 0.00000 0.04224 0.04161 -0.81500 D15 3.02716 0.00202 0.00000 0.08426 0.08429 3.11145 D16 1.20509 -0.00922 0.00000 0.03224 0.03320 1.23830 D17 1.24272 -0.00473 0.00000 0.03990 0.03963 1.28235 D18 -1.15669 0.00012 0.00000 0.08193 0.08231 -1.07438 D19 -2.97876 -0.01112 0.00000 0.02990 0.03122 -2.94753 D20 -1.02572 0.00984 0.00000 0.06320 0.06349 -0.96223 D21 3.08899 0.00734 0.00000 0.05283 0.05344 -3.14075 D22 1.02706 0.00863 0.00000 0.06214 0.06264 1.08970 D23 0.90876 0.00161 0.00000 0.02780 0.02708 0.93584 D24 -1.25972 -0.00089 0.00000 0.01743 0.01703 -1.24269 D25 2.96154 0.00040 0.00000 0.02675 0.02623 2.98777 D26 2.92477 -0.00466 0.00000 -0.00366 -0.00422 2.92056 D27 0.75630 -0.00717 0.00000 -0.01403 -0.01426 0.74204 D28 -1.30563 -0.00588 0.00000 -0.00471 -0.00506 -1.31069 D29 1.09417 0.00229 0.00000 0.00220 0.00079 1.09496 D30 -2.00141 0.00401 0.00000 0.01153 0.01050 -1.99091 D31 3.09110 -0.00525 0.00000 -0.01464 -0.01499 3.07611 D32 -0.00448 -0.00353 0.00000 -0.00531 -0.00528 -0.00976 D33 -0.74565 0.01005 0.00000 0.06974 0.06999 -0.67566 D34 2.44195 0.01176 0.00000 0.07907 0.07970 2.52165 D35 -1.16919 0.00114 0.00000 0.09442 0.09448 -1.07471 D36 2.77199 0.00414 0.00000 0.09841 0.09880 2.87079 D37 0.70802 0.00846 0.00000 0.12085 0.11951 0.82753 D38 2.93284 0.00167 0.00000 0.09117 0.09160 3.02444 D39 0.59083 0.00467 0.00000 0.09515 0.09593 0.68676 D40 -1.47313 0.00899 0.00000 0.11759 0.11663 -1.35650 D41 0.93311 0.00255 0.00000 0.10351 0.10305 1.03617 D42 -1.40889 0.00556 0.00000 0.10750 0.10738 -1.30152 D43 2.81033 0.00988 0.00000 0.12994 0.12808 2.93841 D44 2.57699 -0.00928 0.00000 -0.03580 -0.03657 2.54042 D45 -1.64348 -0.01062 0.00000 -0.04504 -0.04578 -1.68926 D46 0.45131 -0.01050 0.00000 -0.04470 -0.04513 0.40618 D47 0.77931 -0.00039 0.00000 -0.00200 -0.00112 0.77818 D48 2.84202 -0.00174 0.00000 -0.01124 -0.01033 2.83169 D49 -1.34637 -0.00161 0.00000 -0.01089 -0.00969 -1.35605 D50 -1.18881 0.00484 0.00000 0.03661 0.03687 -1.15194 D51 0.87391 0.00349 0.00000 0.02737 0.02766 0.90156 D52 2.96870 0.00362 0.00000 0.02772 0.02831 2.99701 D53 0.14504 0.00025 0.00000 -0.09540 -0.09613 0.04890 D54 2.25664 -0.00397 0.00000 -0.09944 -0.10035 2.15629 D55 -1.77403 0.00285 0.00000 -0.04937 -0.05173 -1.82576 D56 -2.05567 0.00434 0.00000 -0.02903 -0.02910 -2.08477 D57 0.05593 0.00012 0.00000 -0.03306 -0.03332 0.02261 D58 2.30845 0.00694 0.00000 0.01701 0.01530 2.32375 D59 1.96535 -0.00230 0.00000 -0.07943 -0.07860 1.88676 D60 -2.20623 -0.00652 0.00000 -0.08346 -0.08281 -2.28904 D61 0.04629 0.00030 0.00000 -0.03339 -0.03420 0.01209 D62 1.86447 0.00310 0.00000 0.05290 0.04995 1.91443 D63 2.44017 -0.02406 0.00000 -0.06990 -0.07315 2.36702 D64 -1.40633 0.01237 0.00000 0.05044 0.04865 -1.35768 D65 -2.44071 -0.00322 0.00000 0.00208 0.00077 -2.43994 D66 -1.86501 -0.03037 0.00000 -0.12071 -0.12233 -1.98735 D67 0.57167 0.00605 0.00000 -0.00037 -0.00053 0.57114 D68 -0.03455 0.00029 0.00000 0.02715 0.02606 -0.00849 D69 0.54115 -0.02687 0.00000 -0.09565 -0.09705 0.44410 D70 2.97784 0.00956 0.00000 0.02469 0.02475 3.00259 D71 -1.94136 -0.00198 0.00000 0.02231 0.02431 -1.91705 D72 -2.52863 0.02559 0.00000 0.14819 0.15266 -2.37597 D73 1.35559 -0.01275 0.00000 0.00067 0.00342 1.35901 D74 -0.03504 0.00033 0.00000 0.02734 0.02638 -0.00866 D75 -0.62231 0.02790 0.00000 0.15322 0.15473 -0.46758 D76 -3.02128 -0.01044 0.00000 0.00571 0.00549 -3.01579 D77 2.36309 0.00459 0.00000 0.05963 0.05881 2.42190 D78 1.77582 0.03216 0.00000 0.18551 0.18716 1.96298 D79 -0.62315 -0.00618 0.00000 0.03799 0.03792 -0.58523 D80 0.40778 -0.00088 0.00000 -0.01962 -0.01975 0.38803 D81 2.60967 0.00005 0.00000 -0.01590 -0.01613 2.59353 D82 -1.59490 -0.00097 0.00000 -0.02310 -0.02324 -1.61813 D83 -1.66890 -0.00344 0.00000 -0.03707 -0.03692 -1.70583 D84 0.53298 -0.00252 0.00000 -0.03334 -0.03331 0.49968 D85 2.61160 -0.00353 0.00000 -0.04055 -0.04041 2.57119 D86 2.53256 -0.00284 0.00000 -0.02949 -0.02943 2.50313 D87 -1.54874 -0.00191 0.00000 -0.02577 -0.02581 -1.57455 D88 0.52988 -0.00293 0.00000 -0.03297 -0.03291 0.49697 D89 0.03243 -0.00027 0.00000 -0.02545 -0.02445 0.00798 D90 -2.91950 -0.01107 0.00000 -0.03317 -0.03409 -2.95359 D91 2.95686 0.01124 0.00000 -0.01549 -0.01402 2.94284 D92 0.00494 0.00045 0.00000 -0.02321 -0.02366 -0.01872 Item Value Threshold Converged? Maximum Force 0.062695 0.000450 NO RMS Force 0.009371 0.000300 NO Maximum Displacement 0.386687 0.001800 NO RMS Displacement 0.072847 0.001200 NO Predicted change in Energy=-4.993603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153094 0.201452 -0.736545 2 6 0 -2.019834 -0.066267 0.052404 3 6 0 -2.788845 2.502980 -0.184096 4 6 0 -3.581739 1.560269 -0.817113 5 1 0 -3.664934 -0.578901 -1.310348 6 1 0 -4.467704 1.835291 -1.399799 7 6 0 -0.458263 0.789956 -1.314659 8 1 0 0.485355 0.441309 -0.893007 9 6 0 -0.811076 2.128580 -1.545900 10 1 0 -0.180321 2.995985 -1.352824 11 1 0 -3.016359 3.578113 -0.250664 12 1 0 -1.696988 -1.113341 0.160479 13 6 0 -2.161669 2.178173 1.135354 14 1 0 -1.166179 2.688453 1.162002 15 1 0 -2.790608 2.584822 1.965434 16 6 0 -2.016500 0.679681 1.349176 17 1 0 -1.117365 0.466014 1.970987 18 1 0 -2.921563 0.301497 1.894626 19 6 0 -1.371427 2.135709 -2.935354 20 6 0 -0.829818 0.102918 -2.618389 21 8 0 -0.786854 1.072236 -3.632321 22 8 0 -0.656109 -1.019213 -3.078303 23 8 0 -1.720468 3.048072 -3.673607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406553 0.000000 3 C 2.394766 2.692274 0.000000 4 C 1.427098 2.416863 1.384952 0.000000 5 H 1.095528 2.196871 3.396169 2.196874 0.000000 6 H 2.199439 3.422993 2.177684 1.095488 2.545735 7 C 2.818274 2.245103 3.105517 3.255309 3.486622 8 H 3.649701 2.725327 3.933627 4.218895 4.294170 9 C 3.139096 2.972041 2.430279 2.920733 3.940869 10 H 4.126329 3.838733 2.900583 3.730672 4.992409 11 H 3.414179 3.790306 1.100957 2.170763 4.338704 12 H 2.157216 1.101033 3.793239 3.414112 2.514313 13 C 2.897301 2.496079 1.496596 2.492093 3.980292 14 H 3.706411 3.090052 2.116466 3.320335 4.799156 15 H 3.621124 3.358876 2.151089 3.068902 4.637277 16 C 2.422970 1.496017 2.504368 2.813932 3.372600 17 H 3.397781 2.186032 3.404036 3.878664 4.283587 18 H 2.643233 2.083782 3.030714 3.061677 3.405813 19 C 3.427892 3.767736 3.116629 3.115052 3.907675 20 C 2.991430 2.928805 3.940033 3.597434 3.195892 21 O 3.839645 4.048905 4.236183 3.996868 4.049834 22 O 3.634390 3.545304 5.032975 4.508439 3.517466 23 O 4.333819 4.865376 3.689883 3.719872 4.745616 6 7 8 9 10 6 H 0.000000 7 C 4.144345 0.000000 8 H 5.170378 1.090761 0.000000 9 C 3.671280 1.403518 2.225732 0.000000 10 H 4.441967 2.223797 2.679725 1.089735 0.000000 11 H 2.542507 3.930619 4.744907 2.939738 3.097862 12 H 4.336562 2.707953 2.879130 3.769167 4.634321 13 C 3.444178 3.291094 3.760010 3.002612 3.284142 14 H 4.265065 3.199888 3.464142 2.787882 2.718610 15 H 3.833959 4.406857 4.847397 4.056620 4.241874 16 C 3.860142 3.088087 3.368008 3.454536 4.004700 17 H 4.945896 3.366723 3.282039 3.902106 4.280950 18 H 3.949216 4.075040 4.404263 4.430531 5.031959 19 C 3.469166 2.295991 3.238798 1.498208 2.159446 20 C 4.209547 1.519798 2.195708 2.292136 3.223870 21 O 4.372078 2.357798 3.085519 2.338718 3.043813 22 O 5.049141 2.534300 2.865586 3.504408 4.396074 23 O 3.766742 3.500984 4.403703 2.489899 2.785821 11 12 13 14 15 11 H 0.000000 12 H 4.890759 0.000000 13 C 2.147411 3.464156 0.000000 14 H 2.492045 3.967171 1.118971 0.000000 15 H 2.438992 4.257967 1.118017 1.815217 0.000000 16 C 3.458340 2.174860 1.520616 2.189348 2.146760 17 H 4.269318 2.471491 2.172635 2.365603 2.699837 18 H 3.917584 2.551200 2.162370 3.052158 2.288173 19 C 3.463220 4.499611 4.146920 4.139562 5.121864 20 C 4.739627 3.154897 4.491224 4.592328 5.569199 21 O 4.762953 4.471065 5.083693 5.073615 6.134966 22 O 5.890818 3.403233 5.499535 5.655718 6.556252 23 O 3.698218 5.658456 4.906881 4.880540 5.758349 16 17 18 19 20 16 C 0.000000 17 H 1.113888 0.000000 18 H 1.122354 1.813292 0.000000 19 C 4.570922 5.188893 5.394067 0.000000 20 C 4.181200 4.612688 4.978166 2.127451 0.000000 21 O 5.146012 5.645689 5.974794 1.399452 1.403382 22 O 4.933505 5.283369 5.621973 3.238156 1.225102 23 O 5.561048 6.236361 6.323885 1.224440 3.252795 21 22 23 21 O 0.000000 22 O 2.167531 0.000000 23 O 2.185696 4.246181 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 1.032067 -0.678290 1.374728 2 6 0 1.343372 -1.336968 0.171555 3 6 0 1.548405 1.347265 0.206211 4 6 0 1.189847 0.739867 1.398100 5 1 0 0.636873 -1.209107 2.247790 6 1 0 0.982028 1.312387 2.308664 7 6 0 -0.442188 -0.692487 -1.027154 8 1 0 -0.409327 -1.324730 -1.915381 9 6 0 -0.453174 0.710948 -1.016507 10 1 0 -0.450281 1.354610 -1.895832 11 1 0 1.630437 2.442168 0.125203 12 1 0 1.267301 -2.435051 0.145079 13 6 0 2.532559 0.676969 -0.700399 14 1 0 2.228563 0.914624 -1.750734 15 1 0 3.555391 1.092854 -0.524857 16 6 0 2.592822 -0.825303 -0.472760 17 1 0 2.835880 -1.348461 -1.425637 18 1 0 3.404638 -1.047646 0.269666 19 6 0 -1.544926 1.071721 -0.056013 20 6 0 -1.562182 -1.055636 -0.066153 21 8 0 -2.465793 0.017967 -0.047619 22 8 0 -2.117819 -2.100589 0.250417 23 8 0 -2.054028 2.145102 0.240501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3233810 0.7375259 0.5909118 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 460.2512481813 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) = 0.280237687128E-01 A.U. after 15 cycles Convg = 0.7740D-08 -V/T = 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012639620 0.015167628 0.005899420 2 6 -0.035057433 -0.012056476 0.002100960 3 6 -0.020620300 -0.000195415 0.015501527 4 6 0.018237261 -0.012047959 0.004907922 5 1 0.003146607 0.000020490 -0.004721228 6 1 0.002923477 0.000854863 -0.006447020 7 6 -0.021824353 0.008094869 -0.014530366 8 1 -0.007784799 -0.005412910 0.016529783 9 6 -0.008363451 -0.020169337 0.002121219 10 1 -0.010271457 0.006784873 0.018073958 11 1 0.004445046 0.002004292 -0.011795793 12 1 0.009936167 0.000644825 -0.008284415 13 6 0.012686975 -0.006108285 -0.013941310 14 1 0.003041683 -0.000065802 0.004185675 15 1 -0.002289217 0.004499938 -0.000129713 16 6 0.012622680 0.011126525 -0.009610034 17 1 0.002885160 -0.001538509 -0.000072801 18 1 -0.000232425 -0.001072974 0.005380554 19 6 0.035425235 0.072369344 -0.026523445 20 6 0.068276106 -0.045459851 -0.008081087 21 8 -0.044311992 -0.010116903 0.008409365 22 8 -0.015417779 -0.009325820 0.015247471 23 8 -0.020092810 0.002002593 0.005779357 ------------------------------------------------------------------- Cartesian Forces: Max 0.072369344 RMS 0.018433399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034698881 RMS 0.006857616 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. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13802 -0.00610 0.00038 0.00213 0.00569 Eigenvalues --- 0.00934 0.01049 0.01332 0.01407 0.01554 Eigenvalues --- 0.01793 0.01870 0.02285 0.02442 0.02800 Eigenvalues --- 0.02826 0.03054 0.03212 0.03373 0.03461 Eigenvalues --- 0.03675 0.03727 0.03889 0.04159 0.04383 Eigenvalues --- 0.05031 0.05729 0.06178 0.06650 0.07297 Eigenvalues --- 0.07427 0.07724 0.08677 0.09239 0.09544 Eigenvalues --- 0.09641 0.11521 0.12591 0.15281 0.16062 Eigenvalues --- 0.19784 0.21743 0.24931 0.26599 0.29212 Eigenvalues --- 0.30600 0.33935 0.35874 0.37874 0.39742 Eigenvalues --- 0.39862 0.40051 0.40182 0.40212 0.40576 Eigenvalues --- 0.40974 0.41912 0.44632 0.45697 0.52199 Eigenvalues --- 0.54864 1.11742 1.14351 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 -0.62614 -0.61605 0.21003 0.15414 0.14511 R2 D60 D6 D34 D58 1 -0.13922 0.07548 0.07193 -0.07022 -0.06831 RFO step: Lambda0=3.263965720D-04 Lambda=-6.54435356D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.07670127 RMS(Int)= 0.00520969 Iteration 2 RMS(Cart)= 0.00502640 RMS(Int)= 0.00232227 Iteration 3 RMS(Cart)= 0.00001928 RMS(Int)= 0.00232219 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00232219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65800 -0.01328 0.00000 -0.02473 -0.02408 2.63392 R2 2.69683 -0.00450 0.00000 0.00421 0.00436 2.70119 R3 2.07025 0.00099 0.00000 0.00274 0.00274 2.07299 R4 4.24263 -0.01356 0.00000 0.04284 0.04201 4.28464 R5 2.08065 0.00149 0.00000 0.00029 0.00029 2.08094 R6 2.82706 -0.00070 0.00000 -0.00575 -0.00501 2.82206 R7 2.61718 -0.00508 0.00000 0.00087 0.00046 2.61764 R8 4.59256 -0.01834 0.00000 -0.16124 -0.16142 4.43114 R9 2.08051 0.00175 0.00000 0.00156 0.00156 2.08207 R10 2.82816 -0.00319 0.00000 -0.00783 -0.00711 2.82105 R11 2.07017 0.00128 0.00000 0.00317 0.00317 2.07335 R12 2.06124 0.00139 0.00000 0.00179 0.00179 2.06303 R13 2.65227 -0.00134 0.00000 -0.00334 -0.00401 2.64825 R14 2.87200 -0.00385 0.00000 -0.03266 -0.03253 2.83947 R15 2.05930 0.00266 0.00000 0.00547 0.00547 2.06477 R16 2.83120 0.00638 0.00000 -0.00035 0.00021 2.83141 R17 2.11455 0.00278 0.00000 0.00495 0.00495 2.11950 R18 2.11275 0.00283 0.00000 0.00571 0.00571 2.11845 R19 2.87355 -0.00206 0.00000 -0.00290 -0.00135 2.87220 R20 2.10494 0.00258 0.00000 0.00481 0.00481 2.10976 R21 2.12094 0.00316 0.00000 0.00611 0.00611 2.12705 R22 4.02030 0.03470 0.00000 0.13008 0.11773 4.13803 R23 2.64458 0.00648 0.00000 0.00610 0.01498 2.65956 R24 2.31386 0.00374 0.00000 -0.00482 -0.00482 2.30903 R25 2.65201 0.00682 0.00000 -0.00270 0.00559 2.65760 R26 2.31511 0.00063 0.00000 -0.00572 -0.00572 2.30938 A1 2.04305 0.00159 0.00000 0.00208 0.00297 2.04602 A2 2.13487 -0.00127 0.00000 -0.00062 -0.00106 2.13382 A3 2.10404 -0.00037 0.00000 -0.00184 -0.00235 2.10168 A4 1.71759 -0.00472 0.00000 -0.02959 -0.02967 1.68792 A5 2.06271 0.00299 0.00000 0.02781 0.02641 2.08912 A6 1.97479 0.00484 0.00000 0.02373 0.02188 1.99667 A7 1.79108 -0.00247 0.00000 0.00053 0.00185 1.79293 A8 1.91357 -0.00590 0.00000 -0.06177 -0.06267 1.85089 A9 1.96974 0.00199 0.00000 0.01642 0.01542 1.98516 A10 1.67592 -0.00522 0.00000 -0.02794 -0.02770 1.64821 A11 2.11621 0.00259 0.00000 0.00539 0.00414 2.12035 A12 2.08881 0.00196 0.00000 0.00567 0.00462 2.09344 A13 1.85953 -0.00294 0.00000 -0.03727 -0.03678 1.82275 A14 1.69063 -0.00333 0.00000 0.01211 0.01124 1.70187 A15 1.93034 0.00203 0.00000 0.02013 0.02073 1.95107 A16 2.03795 0.00291 0.00000 0.01071 0.01025 2.04820 A17 2.10828 -0.00156 0.00000 -0.00752 -0.00743 2.10086 A18 2.13558 -0.00145 0.00000 -0.00437 -0.00428 2.13130 A19 1.81773 -0.00232 0.00000 -0.00607 -0.00492 1.81281 A20 1.86421 0.00108 0.00000 0.00131 0.00005 1.86426 A21 1.75167 -0.00477 0.00000 -0.05135 -0.04913 1.70254 A22 2.19693 -0.00209 0.00000 -0.00331 -0.00386 2.19307 A23 1.98080 -0.00120 0.00000 0.00512 0.00496 1.98576 A24 1.80120 0.00813 0.00000 0.03895 0.03719 1.83839 A25 1.83297 0.00081 0.00000 0.01146 0.00838 1.84135 A26 1.82258 -0.00358 0.00000 -0.05197 -0.05169 1.77089 A27 1.78704 -0.00316 0.00000 0.03818 0.04151 1.82856 A28 2.19504 -0.00082 0.00000 -0.01165 -0.01156 2.18348 A29 1.82488 0.00465 0.00000 0.01185 0.00979 1.83466 A30 1.95737 0.00105 0.00000 0.01206 0.01281 1.97018 A31 1.87009 0.00163 0.00000 0.00869 0.00900 1.87910 A32 1.91760 -0.00123 0.00000 -0.00893 -0.00918 1.90841 A33 1.95827 -0.00046 0.00000 0.00363 0.00354 1.96181 A34 1.89328 -0.00095 0.00000 -0.00362 -0.00362 1.88965 A35 1.94026 0.00014 0.00000 -0.00261 -0.00296 1.93729 A36 1.88361 0.00079 0.00000 0.00236 0.00272 1.88633 A37 1.94902 0.00118 0.00000 0.00590 0.00570 1.95471 A38 1.97147 -0.00064 0.00000 -0.00404 -0.00427 1.96720 A39 1.82498 0.00018 0.00000 0.00277 0.00311 1.82808 A40 1.92260 0.00096 0.00000 0.00261 0.00288 1.92547 A41 1.90012 -0.00112 0.00000 -0.00398 -0.00414 1.89599 A42 1.89125 -0.00071 0.00000 -0.00372 -0.00376 1.88749 A43 1.33055 -0.00774 0.00000 -0.02447 -0.02257 1.30798 A44 1.87762 0.00131 0.00000 0.05384 0.04039 1.91801 A45 2.30410 0.00423 0.00000 -0.02378 -0.02438 2.27972 A46 2.63494 0.00476 0.00000 0.05329 0.05164 2.68658 A47 1.96604 0.00762 0.00000 0.05176 0.05415 2.02019 A48 1.32647 -0.00504 0.00000 -0.02650 -0.02463 1.30184 A49 1.87555 0.00349 0.00000 0.05576 0.04143 1.91698 A50 2.34821 -0.00291 0.00000 -0.02926 -0.02989 2.31832 A51 2.59704 0.00917 0.00000 0.06154 0.05961 2.65665 A52 1.93593 0.01126 0.00000 0.05306 0.05606 1.99200 D1 -1.27699 -0.00061 0.00000 0.02054 0.02235 -1.25464 D2 3.09928 0.00421 0.00000 0.02867 0.03011 3.12939 D3 0.74130 -0.00817 0.00000 -0.05778 -0.05792 0.68339 D4 1.81175 -0.00179 0.00000 0.01224 0.01335 1.82510 D5 -0.09516 0.00303 0.00000 0.02038 0.02111 -0.07405 D6 -2.45314 -0.00935 0.00000 -0.06608 -0.06692 -2.52006 D7 0.07404 0.00060 0.00000 0.03168 0.03165 0.10569 D8 -3.12234 -0.00132 0.00000 0.00778 0.00743 -3.11491 D9 -3.01569 0.00179 0.00000 0.03978 0.04044 -2.97525 D10 0.07111 -0.00014 0.00000 0.01589 0.01622 0.08733 D11 -2.93544 -0.00331 0.00000 -0.10219 -0.10162 -3.03706 D12 0.99101 0.00013 0.00000 -0.09484 -0.09359 0.89743 D13 -0.88214 -0.00720 0.00000 -0.11821 -0.11556 -0.99770 D14 -0.81500 -0.00254 0.00000 -0.08270 -0.08321 -0.89821 D15 3.11145 0.00090 0.00000 -0.07534 -0.07518 3.03627 D16 1.23830 -0.00644 0.00000 -0.09872 -0.09716 1.14114 D17 1.28235 -0.00432 0.00000 -0.09218 -0.09255 1.18980 D18 -1.07438 -0.00089 0.00000 -0.08483 -0.08452 -1.15890 D19 -2.94753 -0.00822 0.00000 -0.10820 -0.10650 -3.05403 D20 -0.96223 0.00779 0.00000 0.02693 0.02784 -0.93439 D21 -3.14075 0.00608 0.00000 0.02192 0.02281 -3.11794 D22 1.08970 0.00716 0.00000 0.02678 0.02762 1.11732 D23 0.93584 0.00125 0.00000 -0.03175 -0.03225 0.90359 D24 -1.24269 -0.00046 0.00000 -0.03676 -0.03728 -1.27996 D25 2.98777 0.00062 0.00000 -0.03191 -0.03247 2.95530 D26 2.92056 -0.00428 0.00000 -0.05979 -0.05966 2.86090 D27 0.74204 -0.00599 0.00000 -0.06479 -0.06469 0.67735 D28 -1.31069 -0.00492 0.00000 -0.05994 -0.05988 -1.37057 D29 1.09496 0.00153 0.00000 0.02723 0.02617 1.12113 D30 -1.99091 0.00349 0.00000 0.05163 0.05093 -1.93998 D31 3.07611 -0.00480 0.00000 -0.03633 -0.03649 3.03962 D32 -0.00976 -0.00285 0.00000 -0.01193 -0.01173 -0.02150 D33 -0.67566 0.00815 0.00000 0.02862 0.02874 -0.64692 D34 2.52165 0.01011 0.00000 0.05301 0.05350 2.57515 D35 -1.07471 0.00164 0.00000 -0.09347 -0.09247 -1.16718 D36 2.87079 0.00435 0.00000 -0.05424 -0.05331 2.81748 D37 0.82753 0.00581 0.00000 -0.06316 -0.06311 0.76442 D38 3.02444 0.00208 0.00000 -0.07455 -0.07473 2.94971 D39 0.68676 0.00478 0.00000 -0.03532 -0.03557 0.65119 D40 -1.35650 0.00625 0.00000 -0.04425 -0.04537 -1.40187 D41 1.03617 0.00193 0.00000 -0.09098 -0.09128 0.94489 D42 -1.30152 0.00464 0.00000 -0.05175 -0.05212 -1.35364 D43 2.93841 0.00610 0.00000 -0.06067 -0.06192 2.87649 D44 2.54042 -0.00809 0.00000 -0.05026 -0.05030 2.49012 D45 -1.68926 -0.00895 0.00000 -0.05443 -0.05448 -1.74374 D46 0.40618 -0.00908 0.00000 -0.05516 -0.05499 0.35119 D47 0.77818 -0.00040 0.00000 -0.02608 -0.02560 0.75258 D48 2.83169 -0.00125 0.00000 -0.03025 -0.02978 2.80190 D49 -1.35605 -0.00139 0.00000 -0.03098 -0.03030 -1.38635 D50 -1.15194 0.00379 0.00000 0.00415 0.00431 -1.14763 D51 0.90156 0.00293 0.00000 -0.00002 0.00013 0.90169 D52 2.99701 0.00279 0.00000 -0.00075 -0.00039 2.99662 D53 0.04890 0.00064 0.00000 0.10315 0.10426 0.15317 D54 2.15629 -0.00430 0.00000 0.03122 0.03118 2.18747 D55 -1.82576 0.00212 0.00000 0.05296 0.05168 -1.77409 D56 -2.08477 0.00462 0.00000 0.11345 0.11455 -1.97022 D57 0.02261 -0.00032 0.00000 0.04153 0.04147 0.06408 D58 2.32375 0.00611 0.00000 0.06326 0.06197 2.38571 D59 1.88676 -0.00116 0.00000 0.06208 0.06430 1.95105 D60 -2.28904 -0.00610 0.00000 -0.00984 -0.00879 -2.29783 D61 0.01209 0.00032 0.00000 0.01190 0.01171 0.02380 D62 1.91443 0.00175 0.00000 -0.01205 -0.01419 1.90023 D63 2.36702 -0.02023 0.00000 -0.16952 -0.17381 2.19320 D64 -1.35768 0.00978 0.00000 0.02877 0.02489 -1.33279 D65 -2.43994 -0.00387 0.00000 -0.04453 -0.04379 -2.48373 D66 -1.98735 -0.02585 0.00000 -0.20199 -0.20341 -2.19076 D67 0.57114 0.00416 0.00000 -0.00371 -0.00470 0.56644 D68 -0.00849 -0.00017 0.00000 -0.00811 -0.00782 -0.01631 D69 0.44410 -0.02215 0.00000 -0.16557 -0.16744 0.27666 D70 3.00259 0.00786 0.00000 0.03271 0.03127 3.03386 D71 -1.91705 -0.00141 0.00000 -0.03782 -0.03568 -1.95273 D72 -2.37597 0.02082 0.00000 0.11728 0.12082 -2.25515 D73 1.35901 -0.00773 0.00000 -0.07012 -0.06729 1.29172 D74 -0.00866 -0.00014 0.00000 -0.00811 -0.00765 -0.01631 D75 -0.46758 0.02209 0.00000 0.14699 0.14885 -0.31873 D76 -3.01579 -0.00646 0.00000 -0.04042 -0.03926 -3.05504 D77 2.42190 0.00393 0.00000 -0.00281 -0.00319 2.41871 D78 1.96298 0.02616 0.00000 0.15229 0.15332 2.11630 D79 -0.58523 -0.00238 0.00000 -0.03511 -0.03479 -0.62002 D80 0.38803 -0.00099 0.00000 0.01935 0.01979 0.40782 D81 2.59353 -0.00022 0.00000 0.02046 0.02068 2.61421 D82 -1.61813 -0.00120 0.00000 0.01505 0.01529 -1.60284 D83 -1.70583 -0.00285 0.00000 0.00758 0.00791 -1.69792 D84 0.49968 -0.00208 0.00000 0.00868 0.00880 0.50847 D85 2.57119 -0.00307 0.00000 0.00328 0.00341 2.57460 D86 2.50313 -0.00227 0.00000 0.01206 0.01237 2.51550 D87 -1.57455 -0.00150 0.00000 0.01316 0.01326 -1.56129 D88 0.49697 -0.00248 0.00000 0.00776 0.00787 0.50484 D89 0.00798 0.00014 0.00000 0.00758 0.00726 0.01523 D90 -2.95359 -0.00771 0.00000 -0.02529 -0.02863 -2.98223 D91 2.94284 0.00893 0.00000 0.03304 0.03569 2.97853 D92 -0.01872 0.00107 0.00000 0.00016 -0.00020 -0.01893 Item Value Threshold Converged? Maximum Force 0.034699 0.000450 NO RMS Force 0.006858 0.000300 NO Maximum Displacement 0.364750 0.001800 NO RMS Displacement 0.077450 0.001200 NO Predicted change in Energy=-3.842357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146824 0.228612 -0.792266 2 6 0 -2.061883 -0.093578 0.021245 3 6 0 -2.746396 2.517807 -0.175219 4 6 0 -3.545235 1.600608 -0.838072 5 1 0 -3.647548 -0.516479 -1.422724 6 1 0 -4.408205 1.907772 -1.441983 7 6 0 -0.464121 0.849154 -1.282293 8 1 0 0.471254 0.565390 -0.796106 9 6 0 -0.880693 2.160180 -1.549853 10 1 0 -0.291208 3.059080 -1.354097 11 1 0 -2.934937 3.601130 -0.244426 12 1 0 -1.727757 -1.140197 0.095843 13 6 0 -2.106619 2.148483 1.122024 14 1 0 -1.086130 2.613391 1.142744 15 1 0 -2.705537 2.577663 1.966905 16 6 0 -2.023709 0.643728 1.319348 17 1 0 -1.131524 0.382319 1.937489 18 1 0 -2.944000 0.301999 1.870009 19 6 0 -1.434143 2.118019 -2.941567 20 6 0 -0.752750 0.076445 -2.538227 21 8 0 -0.973908 0.965451 -3.605255 22 8 0 -0.502821 -1.068347 -2.885286 23 8 0 -1.847669 3.015157 -3.660698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393808 0.000000 3 C 2.404475 2.706749 0.000000 4 C 1.429406 2.410192 1.385197 0.000000 5 H 1.096979 2.185915 3.402239 2.198713 0.000000 6 H 2.198362 3.413454 2.176796 1.097167 2.540858 7 C 2.796801 2.267334 3.036247 3.202387 3.466826 8 H 3.633720 2.742096 3.814539 4.147967 4.304372 9 C 3.072497 2.990482 2.344859 2.814168 3.851772 10 H 4.059771 3.868605 2.776811 3.603071 4.904523 11 H 3.423288 3.805742 1.101784 2.174160 4.341763 12 H 2.162435 1.101189 3.806848 3.418689 2.525999 13 C 2.903865 2.498110 1.492835 2.492340 3.994024 14 H 3.698363 3.088290 2.121944 3.316106 4.789423 15 H 3.650451 3.366810 2.143350 3.086685 4.685156 16 C 2.427472 1.493368 2.503633 2.808046 3.391444 17 H 3.396560 2.182668 3.410522 3.874786 4.292930 18 H 2.670998 2.086274 3.021889 3.062935 3.465109 19 C 3.335061 3.750130 3.087802 3.024751 3.761199 20 C 2.967006 2.879867 3.939375 3.607156 3.158443 21 O 3.630070 3.931506 4.161330 3.830464 3.756050 22 O 3.612975 3.439298 5.023802 4.535492 3.511830 23 O 4.204824 4.823570 3.633680 3.584677 4.551983 6 7 8 9 10 6 H 0.000000 7 C 4.086805 0.000000 8 H 5.101791 1.091708 0.000000 9 C 3.538176 1.401395 2.222443 0.000000 10 H 4.275851 2.217842 2.666682 1.092627 0.000000 11 H 2.544037 3.841286 4.595891 2.828497 2.917961 12 H 4.340487 2.730120 2.922371 3.783955 4.669039 13 C 3.453893 3.188541 3.582016 2.939720 3.202512 14 H 4.267891 3.062716 3.221629 2.738189 2.657961 15 H 3.868895 4.309173 4.666420 3.983959 4.133981 16 C 3.861163 3.040239 3.272021 3.440701 3.997848 17 H 4.948179 3.321199 3.174108 3.922405 4.325011 18 H 3.961275 4.047986 4.340681 4.405170 5.003365 19 C 3.337364 2.303074 3.262545 1.498317 2.170704 20 C 4.232949 1.502582 2.184545 2.309806 3.242112 21 O 4.166787 2.381084 3.184315 2.379232 3.149138 22 O 5.117854 2.499578 2.825348 3.514193 4.407376 23 O 3.564456 3.501797 4.425455 2.474207 2.782967 11 12 13 14 15 11 H 0.000000 12 H 4.904411 0.000000 13 C 2.159510 3.465833 0.000000 14 H 2.513555 3.949317 1.121591 0.000000 15 H 2.447467 4.275442 1.121036 1.817415 0.000000 16 C 3.467269 2.183332 1.519900 2.188564 2.150424 17 H 4.286467 2.462764 2.176035 2.368831 2.701465 18 H 3.918570 2.589757 2.161063 3.053380 2.290175 19 C 3.424408 4.464084 4.118972 4.128935 5.091249 20 C 4.737812 3.060912 4.418567 4.482943 5.510506 21 O 4.699746 4.324370 5.002976 5.027106 6.053654 22 O 5.890106 3.223781 5.383186 5.488211 6.456709 23 O 3.632689 5.602942 4.867506 4.880001 5.709400 16 17 18 19 20 16 C 0.000000 17 H 1.116435 0.000000 18 H 1.125585 1.815509 0.000000 19 C 4.547144 5.187430 5.359931 0.000000 20 C 4.100979 4.502118 4.927981 2.189749 0.000000 21 O 5.045523 5.575563 5.856616 1.407377 1.406340 22 O 4.787823 5.075319 5.518155 3.320159 1.222073 23 O 5.518653 6.227713 6.257148 1.221888 3.330889 21 22 23 21 O 0.000000 22 O 2.208305 0.000000 23 O 2.228863 4.368625 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 0.933918 -0.561275 1.422167 2 6 0 1.297616 -1.329520 0.317530 3 6 0 1.531268 1.358625 0.103586 4 6 0 1.123811 0.852250 1.326834 5 1 0 0.465582 -0.999991 2.311860 6 1 0 0.878432 1.503371 2.175130 7 6 0 -0.409486 -0.683986 -1.027792 8 1 0 -0.297687 -1.313509 -1.912681 9 6 0 -0.425033 0.717295 -1.018888 10 1 0 -0.383515 1.351786 -1.907443 11 1 0 1.606699 2.443401 -0.073890 12 1 0 1.179419 -2.423826 0.351299 13 6 0 2.498309 0.591265 -0.735787 14 1 0 2.196937 0.722372 -1.808145 15 1 0 3.525734 1.020093 -0.604543 16 6 0 2.550123 -0.880703 -0.360657 17 1 0 2.801880 -1.500056 -1.254776 18 1 0 3.360027 -1.027874 0.407027 19 6 0 -1.538812 1.089842 -0.088479 20 6 0 -1.538364 -1.099562 -0.127412 21 8 0 -2.398796 -0.009282 0.093359 22 8 0 -2.028795 -2.185809 0.142788 23 8 0 -2.006611 2.182448 0.195048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941579 0.7714386 0.6037549 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 462.0155350555 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) = -0.674142134795E-02 A.U. after 16 cycles Convg = 0.3758D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003308704 0.017135252 0.003304058 2 6 -0.023153271 -0.009488077 0.004923410 3 6 -0.016872774 -0.000636615 0.009211756 4 6 0.014491003 -0.013822327 0.002510935 5 1 0.002628002 0.000787218 -0.003667324 6 1 0.003174782 0.000641483 -0.005043690 7 6 -0.010284017 0.007305678 -0.012615814 8 1 -0.008132791 -0.004135123 0.016149724 9 6 0.001097157 -0.018337263 -0.003470341 10 1 -0.011128089 0.005091629 0.016271222 11 1 0.003191057 0.000649039 -0.009419258 12 1 0.008121102 0.001251564 -0.007524437 13 6 0.010938862 -0.003915657 -0.009202764 14 1 0.001441478 -0.000681134 0.003439090 15 1 -0.000774921 0.003318826 -0.000482902 16 6 0.010252498 0.008287108 -0.005726758 17 1 0.001637362 -0.000837949 -0.000848620 18 1 0.001057339 -0.000761630 0.004211769 19 6 0.021587673 0.042410486 -0.019056631 20 6 0.040584662 -0.023087666 -0.006773666 21 8 -0.032006674 -0.002160387 0.019735697 22 8 -0.009050178 -0.006124304 0.004998759 23 8 -0.012108966 -0.002890151 -0.000924216 ------------------------------------------------------------------- Cartesian Forces: Max 0.042410486 RMS 0.012335041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018872387 RMS 0.004716932 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. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13702 -0.00421 0.00031 0.00203 0.00580 Eigenvalues --- 0.00887 0.01049 0.01310 0.01422 0.01520 Eigenvalues --- 0.01614 0.01832 0.02274 0.02411 0.02752 Eigenvalues --- 0.02812 0.03011 0.03121 0.03330 0.03640 Eigenvalues --- 0.03666 0.03843 0.03905 0.04268 0.04682 Eigenvalues --- 0.05344 0.05641 0.06056 0.06636 0.07277 Eigenvalues --- 0.07420 0.07699 0.08499 0.09083 0.09460 Eigenvalues --- 0.09599 0.11440 0.12471 0.15250 0.15762 Eigenvalues --- 0.19678 0.21640 0.24802 0.26338 0.28562 Eigenvalues --- 0.29440 0.33515 0.34764 0.37846 0.39739 Eigenvalues --- 0.39854 0.40050 0.40174 0.40182 0.40575 Eigenvalues --- 0.40974 0.41919 0.44629 0.45690 0.52256 Eigenvalues --- 0.54951 1.11129 1.13619 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R1 1 0.62937 0.61947 -0.21416 -0.15206 -0.14491 R2 D60 D6 D34 D58 1 0.13943 -0.07537 -0.06887 0.06826 0.06263 RFO step: Lambda0=5.514546025D-04 Lambda=-4.34333258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.06421072 RMS(Int)= 0.00225989 Iteration 2 RMS(Cart)= 0.00257866 RMS(Int)= 0.00087038 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00087037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63392 -0.00449 0.00000 -0.02535 -0.02511 2.60880 R2 2.70119 -0.00884 0.00000 -0.00897 -0.00893 2.69225 R3 2.07299 0.00037 0.00000 0.00232 0.00232 2.07531 R4 4.28464 -0.01155 0.00000 0.04765 0.04706 4.33170 R5 2.08094 0.00076 0.00000 -0.00173 -0.00173 2.07922 R6 2.82206 -0.00010 0.00000 -0.00611 -0.00543 2.81663 R7 2.61764 -0.00400 0.00000 -0.01923 -0.01939 2.59826 R8 4.43114 -0.01476 0.00000 -0.14150 -0.14132 4.28983 R9 2.08207 0.00068 0.00000 0.00009 0.00009 2.08216 R10 2.82105 0.00007 0.00000 -0.00204 -0.00232 2.81873 R11 2.07335 0.00046 0.00000 0.00283 0.00283 2.07617 R12 2.06303 0.00130 0.00000 -0.00038 -0.00038 2.06265 R13 2.64825 -0.00149 0.00000 -0.01719 -0.01708 2.63118 R14 2.83947 0.00000 0.00000 -0.01241 -0.01209 2.82738 R15 2.06477 0.00110 0.00000 0.00172 0.00172 2.06649 R16 2.83141 0.00433 0.00000 0.00615 0.00620 2.83761 R17 2.11950 0.00109 0.00000 0.00198 0.00198 2.12148 R18 2.11845 0.00132 0.00000 0.00320 0.00320 2.12165 R19 2.87220 -0.00191 0.00000 -0.00094 -0.00033 2.87186 R20 2.10976 0.00103 0.00000 0.00222 0.00222 2.11197 R21 2.12705 0.00143 0.00000 0.00307 0.00307 2.13012 R22 4.13803 0.01887 0.00000 0.11832 0.11613 4.25415 R23 2.65956 -0.00613 0.00000 -0.03238 -0.03120 2.62836 R24 2.30903 0.00252 0.00000 -0.00493 -0.00493 2.30411 R25 2.65760 -0.00160 0.00000 -0.01838 -0.01709 2.64051 R26 2.30938 0.00247 0.00000 -0.00669 -0.00669 2.30269 A1 2.04602 0.00163 0.00000 0.00602 0.00627 2.05229 A2 2.13382 -0.00070 0.00000 -0.00121 -0.00159 2.13223 A3 2.10168 -0.00102 0.00000 -0.00659 -0.00695 2.09473 A4 1.68792 -0.00319 0.00000 -0.01306 -0.01307 1.67486 A5 2.08912 0.00202 0.00000 0.01603 0.01441 2.10353 A6 1.99667 0.00324 0.00000 0.02538 0.02371 2.02037 A7 1.79293 -0.00229 0.00000 -0.01131 -0.01019 1.78274 A8 1.85089 -0.00474 0.00000 -0.07908 -0.07908 1.77181 A9 1.98516 0.00155 0.00000 0.02628 0.02391 2.00908 A10 1.64821 -0.00283 0.00000 -0.00974 -0.00910 1.63912 A11 2.12035 0.00110 0.00000 -0.00151 -0.00255 2.11780 A12 2.09344 0.00194 0.00000 0.01493 0.01386 2.10730 A13 1.82275 -0.00257 0.00000 -0.03851 -0.03816 1.78459 A14 1.70187 -0.00349 0.00000 -0.01459 -0.01521 1.68667 A15 1.95107 0.00150 0.00000 0.01862 0.01839 1.96946 A16 2.04820 0.00232 0.00000 0.00908 0.00890 2.05710 A17 2.10086 -0.00118 0.00000 -0.00676 -0.00689 2.09397 A18 2.13130 -0.00125 0.00000 -0.00445 -0.00454 2.12677 A19 1.81281 -0.00330 0.00000 -0.04295 -0.04175 1.77107 A20 1.86426 0.00097 0.00000 0.00044 -0.00086 1.86340 A21 1.70254 -0.00273 0.00000 -0.05512 -0.05408 1.64846 A22 2.19307 -0.00053 0.00000 0.01533 0.01390 2.20696 A23 1.98576 0.00110 0.00000 0.02665 0.02377 2.00953 A24 1.83839 0.00341 0.00000 0.02964 0.02907 1.86746 A25 1.84135 0.00034 0.00000 0.00185 -0.00045 1.84091 A26 1.77089 -0.00378 0.00000 -0.08500 -0.08382 1.68707 A27 1.82856 -0.00265 0.00000 0.02369 0.02442 1.85297 A28 2.18348 -0.00002 0.00000 0.02134 0.01991 2.20339 A29 1.83466 0.00362 0.00000 0.02048 0.02041 1.85507 A30 1.97018 0.00122 0.00000 0.01282 0.01175 1.98192 A31 1.87910 0.00134 0.00000 0.01008 0.01019 1.88928 A32 1.90841 -0.00066 0.00000 -0.00669 -0.00653 1.90188 A33 1.96181 -0.00047 0.00000 0.00155 0.00113 1.96294 A34 1.88965 -0.00091 0.00000 -0.00699 -0.00703 1.88262 A35 1.93729 0.00017 0.00000 -0.00262 -0.00276 1.93453 A36 1.88633 0.00047 0.00000 0.00409 0.00444 1.89077 A37 1.95471 -0.00003 0.00000 0.00007 0.00013 1.95484 A38 1.96720 -0.00033 0.00000 -0.00364 -0.00361 1.96359 A39 1.82808 0.00065 0.00000 0.00703 0.00698 1.83507 A40 1.92547 0.00125 0.00000 0.00504 0.00474 1.93021 A41 1.89599 -0.00087 0.00000 -0.00343 -0.00315 1.89284 A42 1.88749 -0.00080 0.00000 -0.00539 -0.00537 1.88212 A43 1.30798 -0.00461 0.00000 -0.02658 -0.02630 1.28169 A44 1.91801 -0.00572 0.00000 -0.04430 -0.04717 1.87083 A45 2.27972 0.00783 0.00000 0.07866 0.07866 2.35838 A46 2.68658 -0.00259 0.00000 -0.04838 -0.04898 2.63760 A47 2.02019 0.00339 0.00000 -0.00467 -0.00514 2.01505 A48 1.30184 -0.00243 0.00000 -0.02358 -0.02321 1.27863 A49 1.91698 -0.00508 0.00000 -0.04616 -0.04881 1.86817 A50 2.31832 0.00239 0.00000 0.07194 0.07152 2.38984 A51 2.65665 0.00061 0.00000 -0.04474 -0.04516 2.61149 A52 1.99200 0.00770 0.00000 0.00286 0.00221 1.99420 D1 -1.25464 0.00033 0.00000 0.04040 0.04121 -1.21343 D2 3.12939 0.00446 0.00000 0.05719 0.05741 -3.09638 D3 0.68339 -0.00579 0.00000 -0.04893 -0.04920 0.63418 D4 1.82510 -0.00139 0.00000 0.00721 0.00773 1.83283 D5 -0.07405 0.00274 0.00000 0.02400 0.02393 -0.05012 D6 -2.52006 -0.00751 0.00000 -0.08212 -0.08269 -2.60275 D7 0.10569 0.00004 0.00000 0.01275 0.01243 0.11812 D8 -3.11491 -0.00156 0.00000 -0.01721 -0.01744 -3.13235 D9 -2.97525 0.00171 0.00000 0.04510 0.04498 -2.93027 D10 0.08733 0.00011 0.00000 0.01514 0.01510 0.10244 D11 -3.03706 -0.00309 0.00000 -0.09638 -0.09626 -3.13332 D12 0.89743 -0.00086 0.00000 -0.08681 -0.08579 0.81163 D13 -0.99770 -0.00377 0.00000 -0.09868 -0.09742 -1.09512 D14 -0.89821 -0.00269 0.00000 -0.08702 -0.08814 -0.98635 D15 3.03627 -0.00046 0.00000 -0.07745 -0.07767 2.95860 D16 1.14114 -0.00336 0.00000 -0.08931 -0.08929 1.05184 D17 1.18980 -0.00401 0.00000 -0.09618 -0.09686 1.09294 D18 -1.15890 -0.00178 0.00000 -0.08661 -0.08639 -1.24530 D19 -3.05403 -0.00468 0.00000 -0.09847 -0.09802 3.13114 D20 -0.93439 0.00663 0.00000 0.03606 0.03651 -0.89789 D21 -3.11794 0.00523 0.00000 0.03211 0.03290 -3.08504 D22 1.11732 0.00597 0.00000 0.03617 0.03697 1.15429 D23 0.90359 0.00164 0.00000 -0.01200 -0.01293 0.89065 D24 -1.27996 0.00024 0.00000 -0.01595 -0.01654 -1.29650 D25 2.95530 0.00098 0.00000 -0.01189 -0.01247 2.94283 D26 2.86090 -0.00314 0.00000 -0.05948 -0.06039 2.80051 D27 0.67735 -0.00454 0.00000 -0.06343 -0.06400 0.61335 D28 -1.37057 -0.00381 0.00000 -0.05937 -0.05993 -1.43050 D29 1.12113 0.00113 0.00000 0.02684 0.02622 1.14735 D30 -1.93998 0.00276 0.00000 0.05746 0.05679 -1.88319 D31 3.03962 -0.00357 0.00000 -0.02689 -0.02655 3.01307 D32 -0.02150 -0.00195 0.00000 0.00373 0.00402 -0.01748 D33 -0.64692 0.00655 0.00000 0.04688 0.04704 -0.59988 D34 2.57515 0.00818 0.00000 0.07750 0.07761 2.65276 D35 -1.16718 0.00137 0.00000 -0.07343 -0.07274 -1.23992 D36 2.81748 0.00330 0.00000 -0.05222 -0.05259 2.76489 D37 0.76442 0.00446 0.00000 -0.04066 -0.04022 0.72420 D38 2.94971 0.00191 0.00000 -0.05796 -0.05763 2.89208 D39 0.65119 0.00385 0.00000 -0.03674 -0.03748 0.61371 D40 -1.40187 0.00500 0.00000 -0.02519 -0.02511 -1.42698 D41 0.94489 0.00219 0.00000 -0.06259 -0.06277 0.88212 D42 -1.35364 0.00413 0.00000 -0.04137 -0.04261 -1.39625 D43 2.87649 0.00528 0.00000 -0.02982 -0.03024 2.84625 D44 2.49012 -0.00602 0.00000 -0.05530 -0.05542 2.43470 D45 -1.74374 -0.00670 0.00000 -0.06158 -0.06166 -1.80540 D46 0.35119 -0.00686 0.00000 -0.05997 -0.05979 0.29140 D47 0.75258 -0.00101 0.00000 -0.03843 -0.03842 0.71416 D48 2.80190 -0.00169 0.00000 -0.04471 -0.04465 2.75725 D49 -1.38635 -0.00185 0.00000 -0.04310 -0.04278 -1.42913 D50 -1.14763 0.00306 0.00000 0.00606 0.00637 -1.14126 D51 0.90169 0.00238 0.00000 -0.00022 0.00013 0.90182 D52 2.99662 0.00222 0.00000 0.00139 0.00201 2.99863 D53 0.15317 0.00018 0.00000 0.08662 0.08654 0.23971 D54 2.18747 -0.00476 0.00000 -0.01569 -0.01700 2.17047 D55 -1.77409 0.00155 0.00000 0.05150 0.05114 -1.72294 D56 -1.97022 0.00444 0.00000 0.13693 0.13757 -1.83265 D57 0.06408 -0.00050 0.00000 0.03462 0.03403 0.09811 D58 2.38571 0.00581 0.00000 0.10181 0.10217 2.48788 D59 1.95105 -0.00121 0.00000 0.03710 0.03720 1.98826 D60 -2.29783 -0.00616 0.00000 -0.06521 -0.06634 -2.36417 D61 0.02380 0.00016 0.00000 0.00198 0.00180 0.02561 D62 1.90023 0.00087 0.00000 -0.01206 -0.01414 1.88609 D63 2.19320 -0.01298 0.00000 -0.08233 -0.08351 2.10969 D64 -1.33279 0.00487 0.00000 0.00652 0.00675 -1.32603 D65 -2.48373 -0.00393 0.00000 -0.08103 -0.08273 -2.56646 D66 -2.19076 -0.01779 0.00000 -0.15130 -0.15210 -2.34285 D67 0.56644 0.00007 0.00000 -0.06246 -0.06183 0.50461 D68 -0.01631 -0.00005 0.00000 -0.00094 -0.00081 -0.01712 D69 0.27666 -0.01391 0.00000 -0.07121 -0.07018 0.20649 D70 3.03386 0.00394 0.00000 0.01763 0.02009 3.05395 D71 -1.95273 -0.00078 0.00000 -0.01999 -0.01853 -1.97126 D72 -2.25515 0.01268 0.00000 0.04857 0.04969 -2.20546 D73 1.29172 -0.00374 0.00000 -0.03218 -0.03280 1.25892 D74 -0.01631 -0.00004 0.00000 -0.00080 -0.00067 -0.01698 D75 -0.31873 0.01342 0.00000 0.06775 0.06755 -0.25118 D76 -3.05504 -0.00299 0.00000 -0.01300 -0.01494 -3.06999 D77 2.41871 0.00454 0.00000 0.06090 0.06129 2.48001 D78 2.11630 0.01800 0.00000 0.12945 0.12951 2.24580 D79 -0.62002 0.00158 0.00000 0.04870 0.04702 -0.57300 D80 0.40782 -0.00080 0.00000 0.01371 0.01365 0.42147 D81 2.61421 -0.00028 0.00000 0.01287 0.01267 2.62688 D82 -1.60284 -0.00105 0.00000 0.00720 0.00699 -1.59585 D83 -1.69792 -0.00232 0.00000 0.00156 0.00174 -1.69618 D84 0.50847 -0.00180 0.00000 0.00073 0.00075 0.50922 D85 2.57460 -0.00257 0.00000 -0.00495 -0.00492 2.56968 D86 2.51550 -0.00160 0.00000 0.00908 0.00919 2.52469 D87 -1.56129 -0.00108 0.00000 0.00825 0.00820 -1.55309 D88 0.50484 -0.00185 0.00000 0.00257 0.00253 0.50737 D89 0.01523 0.00002 0.00000 0.00073 0.00060 0.01584 D90 -2.98223 -0.00646 0.00000 -0.05067 -0.04821 -3.03043 D91 2.97853 0.00735 0.00000 0.05200 0.04928 3.02781 D92 -0.01893 0.00086 0.00000 0.00059 0.00047 -0.01845 Item Value Threshold Converged? Maximum Force 0.018872 0.000450 NO RMS Force 0.004717 0.000300 NO Maximum Displacement 0.258997 0.001800 NO RMS Displacement 0.064774 0.001200 NO Predicted change in Energy=-2.326788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.159877 0.248583 -0.824012 2 6 0 -2.112219 -0.119357 -0.003727 3 6 0 -2.722572 2.515821 -0.176284 4 6 0 -3.523287 1.625839 -0.852482 5 1 0 -3.647377 -0.462453 -1.504327 6 1 0 -4.356962 1.960614 -1.484914 7 6 0 -0.473460 0.904676 -1.236684 8 1 0 0.419161 0.657723 -0.659074 9 6 0 -0.936712 2.182777 -1.537547 10 1 0 -0.428263 3.124390 -1.312448 11 1 0 -2.878811 3.603487 -0.257520 12 1 0 -1.763573 -1.162575 0.023532 13 6 0 -2.047277 2.121124 1.093787 14 1 0 -1.008212 2.546102 1.086235 15 1 0 -2.599816 2.577527 1.958029 16 6 0 -2.013790 0.614474 1.289865 17 1 0 -1.115837 0.315272 1.884177 18 1 0 -2.930020 0.309950 1.871583 19 6 0 -1.482850 2.114738 -2.934653 20 6 0 -0.697902 0.060847 -2.451653 21 8 0 -1.025799 0.927724 -3.497334 22 8 0 -0.438953 -1.075850 -2.806178 23 8 0 -1.947955 2.922352 -3.720836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380520 0.000000 3 C 2.398156 2.710437 0.000000 4 C 1.424679 2.399418 1.374939 0.000000 5 H 1.098206 2.173988 3.389554 2.191178 0.000000 6 H 2.191085 3.399862 2.166102 1.098662 2.524905 7 C 2.795995 2.292238 2.962894 3.157393 3.466183 8 H 3.606121 2.727859 3.681861 4.064178 4.301857 9 C 3.031947 3.005701 2.270078 2.733105 3.787618 10 H 3.996317 3.882055 2.631554 3.469351 4.823376 11 H 3.413985 3.809415 1.101829 2.163428 4.321700 12 H 2.158556 1.100274 3.806600 3.411634 2.524527 13 C 2.902110 2.495698 1.491606 2.492364 3.998173 14 H 3.682024 3.084076 2.129296 3.306223 4.767348 15 H 3.671158 3.370374 2.138730 3.107649 4.725121 16 C 2.432256 1.490496 2.503415 2.809109 3.411141 17 H 3.393646 2.178500 3.416066 3.873332 4.300640 18 H 2.706074 2.090429 3.017062 3.082866 3.536662 19 C 3.278682 3.738664 3.050636 2.955983 3.656901 20 C 2.957326 2.832862 3.911968 3.604073 3.141763 21 O 3.487430 3.805519 4.053451 3.704058 3.574541 22 O 3.617531 3.401239 5.003135 4.541934 3.516398 23 O 4.124243 4.805816 3.650911 3.519953 4.388377 6 7 8 9 10 6 H 0.000000 7 C 4.032147 0.000000 8 H 5.019052 1.091508 0.000000 9 C 3.427862 1.392359 2.221687 0.000000 10 H 4.101072 2.221467 2.688767 1.093538 0.000000 11 H 2.527936 3.745405 4.440202 2.725553 2.710644 12 H 4.330749 2.743367 2.922972 3.783127 4.684652 13 C 3.465560 3.063942 3.361157 2.856759 3.068829 14 H 4.262362 2.894165 2.940998 2.649783 2.534647 15 H 3.914332 4.186408 4.432730 3.891117 3.963675 16 C 3.873235 2.973261 3.117609 3.407922 3.947861 17 H 4.956089 3.240342 2.990254 3.902289 4.310720 18 H 4.003365 4.006209 4.212148 4.370690 4.931320 19 C 3.222734 2.316510 3.304360 1.501600 2.182453 20 C 4.234669 1.496186 2.194864 2.322758 3.279602 21 O 4.026580 2.327262 3.196331 2.328918 3.155332 22 O 5.129975 2.527249 2.889929 3.532115 4.457955 23 O 3.424559 3.523658 4.483990 2.517208 2.854928 11 12 13 14 15 11 H 0.000000 12 H 4.902866 0.000000 13 C 2.171377 3.465345 0.000000 14 H 2.534341 3.931183 1.122640 0.000000 15 H 2.457455 4.293012 1.122728 1.814998 0.000000 16 C 3.475178 2.196387 1.519725 2.187200 2.154866 17 H 4.302011 2.462843 2.180229 2.371687 2.706556 18 H 3.922128 2.635189 2.159758 3.051311 2.293123 19 C 3.366322 4.423850 4.067794 4.071719 5.039853 20 C 4.703285 2.959553 4.316908 4.334678 5.421831 21 O 4.592359 4.160548 4.852423 4.860922 5.912729 22 O 5.860440 3.125604 5.293116 5.347286 6.380765 23 O 3.650342 5.544449 4.881847 4.912495 5.726546 16 17 18 19 20 16 C 0.000000 17 H 1.117608 0.000000 18 H 1.127213 1.814234 0.000000 19 C 4.514338 5.156927 5.333992 0.000000 20 C 4.004625 4.363350 4.871835 2.251200 0.000000 21 O 4.898115 5.416998 5.730007 1.390866 1.397298 22 O 4.702646 4.938909 5.477893 3.359476 1.218533 23 O 5.517043 6.237424 6.250140 1.219281 3.370707 21 22 23 21 O 0.000000 22 O 2.199180 0.000000 23 O 2.208815 4.370275 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 0.882069 -0.462203 1.461909 2 6 0 1.280755 -1.302088 0.441381 3 6 0 1.501072 1.369956 0.043748 4 6 0 1.070024 0.937698 1.275741 5 1 0 0.355363 -0.832306 2.351663 6 1 0 0.774745 1.641124 2.066349 7 6 0 -0.353423 -0.672223 -1.037499 8 1 0 -0.123296 -1.303901 -1.897391 9 6 0 -0.395348 0.719406 -1.020973 10 1 0 -0.288108 1.379786 -1.885972 11 1 0 1.550813 2.442880 -0.201990 12 1 0 1.119378 -2.387901 0.516004 13 6 0 2.444729 0.546125 -0.766007 14 1 0 2.121611 0.595198 -1.840021 15 1 0 3.472442 0.992497 -0.694758 16 6 0 2.515176 -0.894707 -0.287883 17 1 0 2.755678 -1.579565 -1.137693 18 1 0 3.345895 -0.979120 0.469340 19 6 0 -1.533010 1.095747 -0.116045 20 6 0 -1.479544 -1.153960 -0.178224 21 8 0 -2.295211 -0.050271 0.084458 22 8 0 -1.976696 -2.225987 0.119129 23 8 0 -2.063032 2.142358 0.216109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2862714 0.7965909 0.6188935 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 464.4499891370 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) = -0.258867875672E-01 A.U. after 15 cycles Convg = 0.5704D-08 -V/T = 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001407249 0.009677816 -0.001594382 2 6 -0.014744161 -0.010049419 0.009414955 3 6 -0.011380325 0.007296164 0.012608807 4 6 0.003751857 -0.011899752 -0.003357392 5 1 0.001755834 0.000581665 -0.002587667 6 1 0.002379509 0.000370155 -0.003777040 7 6 0.001010556 -0.003118870 -0.005930604 8 1 -0.008213084 -0.002360717 0.013645588 9 6 0.003386559 -0.001878321 -0.006053166 10 1 -0.009271284 0.002471799 0.014256049 11 1 0.002029120 0.000662266 -0.006537450 12 1 0.006467582 0.001009945 -0.005440601 13 6 0.008105141 -0.002144537 -0.005173056 14 1 0.000761184 -0.000786164 0.002639486 15 1 -0.000171923 0.002175241 -0.000528639 16 6 0.007614117 0.006025885 -0.002980739 17 1 0.001229931 -0.000168930 -0.001218247 18 1 0.001577050 -0.000766150 0.003236101 19 6 0.018117165 0.023907201 -0.002592093 20 6 0.024679593 -0.001554869 0.001187408 21 8 -0.024232379 -0.013247220 -0.018088688 22 8 -0.003780285 -0.009108429 0.006735136 23 8 -0.009664507 0.002905241 0.002136234 ------------------------------------------------------------------- Cartesian Forces: Max 0.024679593 RMS 0.008430652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016707367 RMS 0.003939013 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. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13714 -0.00928 0.00061 0.00249 0.00562 Eigenvalues --- 0.00807 0.01049 0.01333 0.01411 0.01547 Eigenvalues --- 0.01767 0.01819 0.02263 0.02389 0.02748 Eigenvalues --- 0.02786 0.03030 0.03136 0.03319 0.03593 Eigenvalues --- 0.03654 0.03799 0.03844 0.04255 0.04761 Eigenvalues --- 0.05133 0.05732 0.06583 0.07047 0.07357 Eigenvalues --- 0.07417 0.07726 0.08578 0.09050 0.09439 Eigenvalues --- 0.09542 0.11409 0.12425 0.15197 0.15934 Eigenvalues --- 0.19559 0.21746 0.25239 0.27248 0.27868 Eigenvalues --- 0.29359 0.33256 0.34542 0.37848 0.39738 Eigenvalues --- 0.39852 0.40050 0.40175 0.40181 0.40573 Eigenvalues --- 0.40976 0.41936 0.44627 0.45673 0.53284 Eigenvalues --- 0.55165 1.10878 1.13395 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R1 1 0.62379 0.61929 -0.21538 -0.14765 -0.14370 R2 D60 D6 D34 D58 1 0.14058 -0.07720 -0.07225 0.07068 0.06478 RFO step: Lambda0=1.721803772D-05 Lambda=-3.40882279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.07430063 RMS(Int)= 0.00357800 Iteration 2 RMS(Cart)= 0.00372128 RMS(Int)= 0.00146498 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00146495 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00146495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60880 0.00349 0.00000 0.04954 0.04989 2.65869 R2 2.69225 -0.00361 0.00000 -0.01850 -0.01830 2.67395 R3 2.07531 0.00045 0.00000 0.00050 0.00050 2.07581 R4 4.33170 -0.00509 0.00000 -0.03271 -0.03313 4.29857 R5 2.07922 0.00096 0.00000 -0.00205 -0.00205 2.07717 R6 2.81663 0.00200 0.00000 -0.00455 -0.00444 2.81219 R7 2.59826 0.00562 0.00000 0.02575 0.02561 2.62387 R8 4.28983 -0.00550 0.00000 -0.10791 -0.10774 4.18209 R9 2.08216 0.00085 0.00000 -0.00084 -0.00084 2.08132 R10 2.81873 0.00226 0.00000 0.00530 0.00538 2.82411 R11 2.07617 0.00048 0.00000 0.00117 0.00117 2.07734 R12 2.06265 0.00104 0.00000 -0.00238 -0.00238 2.06028 R13 2.63118 -0.00026 0.00000 -0.00117 -0.00074 2.63044 R14 2.82738 0.00277 0.00000 -0.01787 -0.01765 2.80973 R15 2.06649 0.00075 0.00000 -0.00270 -0.00270 2.06379 R16 2.83761 0.00393 0.00000 -0.00546 -0.00513 2.83248 R17 2.12148 0.00039 0.00000 0.00101 0.00101 2.12249 R18 2.12165 0.00056 0.00000 0.00132 0.00132 2.12296 R19 2.87186 0.00021 0.00000 0.00256 0.00287 2.87473 R20 2.11197 0.00039 0.00000 0.00128 0.00128 2.11325 R21 2.13012 0.00060 0.00000 0.00100 0.00100 2.13112 R22 4.25415 0.00684 0.00000 0.00114 -0.00573 4.24842 R23 2.62836 0.01667 0.00000 0.03465 0.03943 2.66778 R24 2.30411 0.00423 0.00000 0.00955 0.00955 2.31365 R25 2.64051 0.01671 0.00000 0.06538 0.06996 2.71047 R26 2.30269 0.00573 0.00000 0.01010 0.01010 2.31279 A1 2.05229 0.00075 0.00000 0.00586 0.00594 2.05823 A2 2.13223 -0.00023 0.00000 -0.01288 -0.01313 2.11910 A3 2.09473 -0.00064 0.00000 0.00436 0.00403 2.09876 A4 1.67486 -0.00126 0.00000 0.01866 0.01797 1.69283 A5 2.10353 0.00061 0.00000 0.00307 0.00224 2.10577 A6 2.02037 0.00242 0.00000 0.00953 0.00933 2.02970 A7 1.78274 -0.00174 0.00000 -0.01477 -0.01325 1.76949 A8 1.77181 -0.00447 0.00000 -0.07921 -0.07961 1.69221 A9 2.00908 0.00119 0.00000 0.02857 0.02684 2.03591 A10 1.63912 -0.00138 0.00000 -0.00196 -0.00187 1.63725 A11 2.11780 0.00027 0.00000 0.00045 0.00009 2.11789 A12 2.10730 0.00122 0.00000 0.01035 0.00977 2.11707 A13 1.78459 -0.00127 0.00000 -0.02127 -0.02038 1.76421 A14 1.68667 -0.00377 0.00000 -0.03238 -0.03316 1.65351 A15 1.96946 0.00134 0.00000 0.01340 0.01269 1.98214 A16 2.05710 0.00059 0.00000 0.00108 0.00058 2.05768 A17 2.09397 -0.00043 0.00000 0.00557 0.00564 2.09961 A18 2.12677 -0.00027 0.00000 -0.00878 -0.00861 2.11815 A19 1.77107 -0.00358 0.00000 -0.05408 -0.05245 1.71862 A20 1.86340 0.00128 0.00000 0.00584 0.00406 1.86746 A21 1.64846 -0.00119 0.00000 -0.03336 -0.03123 1.61723 A22 2.20696 -0.00057 0.00000 -0.00788 -0.00991 2.19706 A23 2.00953 0.00240 0.00000 0.06289 0.06199 2.07152 A24 1.86746 0.00079 0.00000 0.00338 0.00173 1.86918 A25 1.84091 0.00045 0.00000 -0.00632 -0.00796 1.83295 A26 1.68707 -0.00383 0.00000 -0.09154 -0.09164 1.59543 A27 1.85297 -0.00115 0.00000 0.05387 0.05582 1.90879 A28 2.20339 -0.00012 0.00000 0.00221 -0.00024 2.20315 A29 1.85507 0.00112 0.00000 -0.00011 -0.00122 1.85386 A30 1.98192 0.00237 0.00000 0.03984 0.04082 2.02274 A31 1.88928 0.00081 0.00000 0.00307 0.00288 1.89217 A32 1.90188 -0.00041 0.00000 -0.00273 -0.00275 1.89913 A33 1.96294 0.00023 0.00000 0.01059 0.01087 1.97381 A34 1.88262 -0.00061 0.00000 -0.00686 -0.00681 1.87581 A35 1.93453 -0.00036 0.00000 -0.01059 -0.01096 1.92357 A36 1.89077 0.00029 0.00000 0.00583 0.00599 1.89676 A37 1.95484 0.00062 0.00000 -0.00187 -0.00242 1.95242 A38 1.96359 -0.00045 0.00000 -0.00329 -0.00296 1.96063 A39 1.83507 0.00039 0.00000 0.00960 0.00960 1.84467 A40 1.93021 0.00046 0.00000 -0.00089 -0.00115 1.92906 A41 1.89284 -0.00059 0.00000 0.00219 0.00276 1.89560 A42 1.88212 -0.00050 0.00000 -0.00517 -0.00524 1.87688 A43 1.28169 -0.00132 0.00000 -0.00339 -0.00222 1.27947 A44 1.87083 0.00962 0.00000 0.07058 0.06334 1.93417 A45 2.35838 -0.00376 0.00000 -0.07966 -0.08017 2.27821 A46 2.63760 0.00548 0.00000 0.08615 0.08506 2.72267 A47 2.01505 -0.00248 0.00000 0.04043 0.04238 2.05743 A48 1.27863 -0.00059 0.00000 0.00003 0.00160 1.28023 A49 1.86817 0.01013 0.00000 0.06440 0.05672 1.92489 A50 2.38984 -0.00683 0.00000 -0.06095 -0.06092 2.32892 A51 2.61149 0.00771 0.00000 0.06232 0.06065 2.67214 A52 1.99420 -0.00044 0.00000 0.02295 0.02531 2.01951 D1 -1.21343 0.00072 0.00000 0.05358 0.05484 -1.15859 D2 -3.09638 0.00345 0.00000 0.05818 0.05826 -3.03812 D3 0.63418 -0.00444 0.00000 -0.02424 -0.02399 0.61019 D4 1.83283 -0.00070 0.00000 0.02176 0.02267 1.85549 D5 -0.05012 0.00203 0.00000 0.02636 0.02609 -0.02403 D6 -2.60275 -0.00586 0.00000 -0.05606 -0.05616 -2.65891 D7 0.11812 -0.00031 0.00000 -0.00664 -0.00683 0.11129 D8 -3.13235 -0.00146 0.00000 -0.02887 -0.02951 3.12133 D9 -2.93027 0.00106 0.00000 0.02546 0.02593 -2.90434 D10 0.10244 -0.00009 0.00000 0.00322 0.00326 0.10569 D11 -3.13332 -0.00203 0.00000 -0.14258 -0.14298 3.00688 D12 0.81163 0.00012 0.00000 -0.10331 -0.10326 0.70837 D13 -1.09512 -0.00054 0.00000 -0.09645 -0.09509 -1.19021 D14 -0.98635 -0.00226 0.00000 -0.13718 -0.13842 -1.12477 D15 2.95860 -0.00010 0.00000 -0.09792 -0.09869 2.85990 D16 1.05184 -0.00077 0.00000 -0.09105 -0.09052 0.96133 D17 1.09294 -0.00319 0.00000 -0.13999 -0.13999 0.95295 D18 -1.24530 -0.00104 0.00000 -0.10073 -0.10026 -1.34556 D19 3.13114 -0.00170 0.00000 -0.09386 -0.09209 3.03905 D20 -0.89789 0.00465 0.00000 0.02389 0.02404 -0.87385 D21 -3.08504 0.00390 0.00000 0.02917 0.02981 -3.05523 D22 1.15429 0.00450 0.00000 0.03127 0.03184 1.18613 D23 0.89065 0.00154 0.00000 0.00572 0.00466 0.89531 D24 -1.29650 0.00079 0.00000 0.01100 0.01043 -1.28607 D25 2.94283 0.00139 0.00000 0.01311 0.01246 2.95529 D26 2.80051 -0.00258 0.00000 -0.04570 -0.04673 2.75378 D27 0.61335 -0.00333 0.00000 -0.04042 -0.04096 0.57240 D28 -1.43050 -0.00273 0.00000 -0.03831 -0.03892 -1.46942 D29 1.14735 0.00001 0.00000 0.00875 0.00756 1.15491 D30 -1.88319 0.00119 0.00000 0.03047 0.02954 -1.85366 D31 3.01307 -0.00234 0.00000 -0.01791 -0.01803 2.99504 D32 -0.01748 -0.00116 0.00000 0.00380 0.00395 -0.01353 D33 -0.59988 0.00509 0.00000 0.04623 0.04619 -0.55369 D34 2.65276 0.00627 0.00000 0.06795 0.06817 2.72093 D35 -1.23992 0.00103 0.00000 -0.07993 -0.07875 -1.31867 D36 2.76489 0.00276 0.00000 -0.03741 -0.03833 2.72657 D37 0.72420 0.00200 0.00000 -0.06013 -0.05966 0.66454 D38 2.89208 0.00145 0.00000 -0.07503 -0.07392 2.81816 D39 0.61371 0.00318 0.00000 -0.03252 -0.03349 0.58022 D40 -1.42698 0.00242 0.00000 -0.05524 -0.05483 -1.48181 D41 0.88212 0.00145 0.00000 -0.07465 -0.07380 0.80832 D42 -1.39625 0.00318 0.00000 -0.03213 -0.03338 -1.42962 D43 2.84625 0.00242 0.00000 -0.05486 -0.05471 2.79154 D44 2.43470 -0.00433 0.00000 -0.04891 -0.04926 2.38544 D45 -1.80540 -0.00484 0.00000 -0.05686 -0.05726 -1.86266 D46 0.29140 -0.00459 0.00000 -0.04463 -0.04458 0.24682 D47 0.71416 -0.00062 0.00000 -0.02871 -0.02826 0.68591 D48 2.75725 -0.00113 0.00000 -0.03665 -0.03626 2.72099 D49 -1.42913 -0.00088 0.00000 -0.02443 -0.02358 -1.45272 D50 -1.14126 0.00224 0.00000 0.00699 0.00722 -1.13404 D51 0.90182 0.00174 0.00000 -0.00096 -0.00078 0.90104 D52 2.99863 0.00198 0.00000 0.01127 0.01190 3.01052 D53 0.23971 0.00009 0.00000 0.09484 0.09504 0.33475 D54 2.17047 -0.00481 0.00000 -0.03450 -0.03466 2.13580 D55 -1.72294 0.00071 0.00000 0.03709 0.03619 -1.68675 D56 -1.83265 0.00443 0.00000 0.17332 0.17282 -1.65983 D57 0.09811 -0.00048 0.00000 0.04398 0.04311 0.14122 D58 2.48788 0.00505 0.00000 0.11557 0.11397 2.60185 D59 1.98826 -0.00048 0.00000 0.06129 0.06259 2.05085 D60 -2.36417 -0.00538 0.00000 -0.06805 -0.06711 -2.43128 D61 0.02561 0.00014 0.00000 0.00354 0.00375 0.02935 D62 1.88609 0.00100 0.00000 -0.00717 -0.00868 1.87740 D63 2.10969 -0.00928 0.00000 -0.11946 -0.12026 1.98943 D64 -1.32603 0.00490 0.00000 0.01418 0.01234 -1.31369 D65 -2.56646 -0.00313 0.00000 -0.07190 -0.07379 -2.64025 D66 -2.34285 -0.01342 0.00000 -0.18420 -0.18537 -2.52822 D67 0.50461 0.00076 0.00000 -0.05055 -0.05277 0.45184 D68 -0.01712 -0.00009 0.00000 -0.00233 -0.00249 -0.01961 D69 0.20649 -0.01037 0.00000 -0.11462 -0.11407 0.09242 D70 3.05395 0.00380 0.00000 0.01903 0.01853 3.07248 D71 -1.97126 -0.00058 0.00000 -0.01833 -0.01772 -1.98897 D72 -2.20546 0.00959 0.00000 0.08907 0.09036 -2.11510 D73 1.25892 -0.00436 0.00000 -0.05350 -0.05006 1.20886 D74 -0.01698 -0.00009 0.00000 -0.00223 -0.00239 -0.01937 D75 -0.25118 0.01008 0.00000 0.10517 0.10568 -0.14550 D76 -3.06999 -0.00387 0.00000 -0.03740 -0.03474 -3.10472 D77 2.48001 0.00351 0.00000 0.04349 0.04240 2.52241 D78 2.24580 0.01368 0.00000 0.15089 0.15048 2.39628 D79 -0.57300 -0.00027 0.00000 0.00832 0.01006 -0.56294 D80 0.42147 -0.00074 0.00000 0.01339 0.01308 0.43455 D81 2.62688 -0.00050 0.00000 0.00691 0.00644 2.63332 D82 -1.59585 -0.00121 0.00000 0.00143 0.00107 -1.59478 D83 -1.69618 -0.00168 0.00000 0.00963 0.00971 -1.68648 D84 0.50922 -0.00144 0.00000 0.00316 0.00307 0.51229 D85 2.56968 -0.00215 0.00000 -0.00232 -0.00230 2.56738 D86 2.52469 -0.00090 0.00000 0.02056 0.02068 2.54537 D87 -1.55309 -0.00066 0.00000 0.01409 0.01405 -1.53904 D88 0.50737 -0.00137 0.00000 0.00861 0.00868 0.51604 D89 0.01584 0.00006 0.00000 0.00218 0.00234 0.01817 D90 -3.03043 -0.00325 0.00000 -0.01032 -0.01348 -3.04392 D91 3.02781 0.00383 0.00000 0.02300 0.02674 3.05455 D92 -0.01845 0.00052 0.00000 0.01050 0.01092 -0.00754 Item Value Threshold Converged? Maximum Force 0.016707 0.000450 NO RMS Force 0.003939 0.000300 NO Maximum Displacement 0.367335 0.001800 NO RMS Displacement 0.074997 0.001200 NO Predicted change in Energy=-2.161378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212968 0.279108 -0.865201 2 6 0 -2.144496 -0.136752 -0.049818 3 6 0 -2.716246 2.526583 -0.179119 4 6 0 -3.546079 1.654321 -0.870815 5 1 0 -3.698539 -0.410770 -1.568714 6 1 0 -4.361631 2.024813 -1.508016 7 6 0 -0.495035 0.947047 -1.180723 8 1 0 0.325138 0.759302 -0.487388 9 6 0 -0.996268 2.197172 -1.532197 10 1 0 -0.565347 3.164121 -1.263836 11 1 0 -2.840469 3.618198 -0.256544 12 1 0 -1.784813 -1.174877 -0.083674 13 6 0 -1.988996 2.093807 1.052630 14 1 0 -0.936952 2.483465 0.998827 15 1 0 -2.478304 2.565912 1.946933 16 6 0 -1.981398 0.584375 1.241673 17 1 0 -1.064210 0.263093 1.794936 18 1 0 -2.874212 0.295513 1.867168 19 6 0 -1.490048 2.069067 -2.941603 20 6 0 -0.638601 0.068056 -2.371300 21 8 0 -1.118276 0.823457 -3.492260 22 8 0 -0.303762 -1.084299 -2.611792 23 8 0 -1.980849 2.903072 -3.691631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406919 0.000000 3 C 2.401787 2.727081 0.000000 4 C 1.414993 2.417936 1.388490 0.000000 5 H 1.098472 2.190246 3.394689 2.185156 0.000000 6 H 2.186349 3.422629 2.173713 1.099279 2.524963 7 C 2.816533 2.274706 2.903777 3.147244 3.500949 8 H 3.590477 2.663358 3.531052 3.991791 4.327622 9 C 3.006263 2.993840 2.213065 2.689545 3.755658 10 H 3.936002 3.855297 2.491874 3.364331 4.763370 11 H 3.414489 3.824495 1.101385 2.175322 4.323269 12 H 2.182770 1.099191 3.818047 3.424326 2.539990 13 C 2.910209 2.492984 1.494455 2.513423 4.008353 14 H 3.676144 3.069749 2.134316 3.315205 4.753444 15 H 3.698283 3.376809 2.139687 3.148149 4.765436 16 C 2.459445 1.488145 2.516112 2.838241 3.440517 17 H 3.419612 2.174859 3.427755 3.898899 4.325265 18 H 2.753336 2.096228 3.031488 3.129587 3.603281 19 C 3.237878 3.695451 3.056828 2.947446 3.593306 20 C 2.990025 2.774697 3.894435 3.636086 3.199475 21 O 3.403747 3.718271 4.053523 3.668316 3.446899 22 O 3.656903 3.293912 4.977594 4.587337 3.614715 23 O 4.048705 4.746589 3.608364 3.459238 4.294041 6 7 8 9 10 6 H 0.000000 7 C 4.027314 0.000000 8 H 4.960746 1.090251 0.000000 9 C 3.369861 1.391970 2.214771 0.000000 10 H 3.971073 2.219745 2.679364 1.092108 0.000000 11 H 2.533573 3.672902 4.271725 2.654747 2.529230 12 H 4.348190 2.714702 2.890662 3.753763 4.659054 13 C 3.491571 2.921446 3.083468 2.770835 2.922048 14 H 4.268846 2.703019 2.602776 2.547855 2.391867 15 H 3.971949 4.041820 4.129049 3.799572 3.785009 16 C 3.911669 2.865102 2.887968 3.356479 3.864954 17 H 4.988600 3.105849 2.717630 3.849038 4.245105 18 H 4.073666 3.921048 3.999359 4.324195 4.833524 19 C 3.209848 2.312936 3.321680 1.498884 2.206608 20 C 4.293613 1.486846 2.226150 2.316281 3.288992 21 O 3.987460 2.397270 3.334189 2.396628 3.278767 22 O 5.229838 2.492170 2.882270 3.523229 4.464806 23 O 3.347781 3.512596 4.492271 2.476055 2.822406 11 12 13 14 15 11 H 0.000000 12 H 4.910993 0.000000 13 C 2.182363 3.466580 0.000000 14 H 2.546949 3.908215 1.123176 0.000000 15 H 2.468557 4.312516 1.123424 1.811482 0.000000 16 C 3.490950 2.211370 1.521243 2.180913 2.161202 17 H 4.315135 2.473096 2.181229 2.362209 2.706611 18 H 3.943542 2.674812 2.163548 3.048627 2.306040 19 C 3.381270 4.333338 4.025352 4.000579 5.012114 20 C 4.682299 2.844630 4.201254 4.157039 5.317042 21 O 4.609380 4.007003 4.798747 4.791490 5.871171 22 O 5.839140 2.931399 5.135014 5.115315 6.231745 23 O 3.612502 5.448435 4.812794 4.823503 5.670497 16 17 18 19 20 16 C 0.000000 17 H 1.118283 0.000000 18 H 1.127742 1.811733 0.000000 19 C 4.466042 5.087010 5.309019 0.000000 20 C 3.888864 4.192458 4.797323 2.248167 0.000000 21 O 4.817910 5.317083 5.664407 1.411730 1.434319 22 O 4.521961 4.670439 5.345295 3.385228 1.223877 23 O 5.451040 6.157282 6.204651 1.224333 3.403266 21 22 23 21 O 0.000000 22 O 2.253484 0.000000 23 O 2.260216 4.458453 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 0.842592 -0.329249 1.529143 2 6 0 1.226911 -1.268541 0.554746 3 6 0 1.489899 1.383032 -0.025742 4 6 0 1.048435 1.041692 1.245675 5 1 0 0.289870 -0.631344 2.429076 6 1 0 0.745040 1.809701 1.971298 7 6 0 -0.301767 -0.673860 -1.021257 8 1 0 0.066390 -1.289376 -1.842384 9 6 0 -0.375178 0.716148 -1.012864 10 1 0 -0.193574 1.377268 -1.862946 11 1 0 1.538374 2.433699 -0.352544 12 1 0 0.999971 -2.336108 0.685206 13 6 0 2.377398 0.471717 -0.810118 14 1 0 2.008405 0.443318 -1.870571 15 1 0 3.415237 0.901528 -0.825423 16 6 0 2.441685 -0.936415 -0.238092 17 1 0 2.636178 -1.680824 -1.049624 18 1 0 3.303620 -0.991280 0.487070 19 6 0 -1.548185 1.068199 -0.148706 20 6 0 -1.439630 -1.176592 -0.206864 21 8 0 -2.280776 -0.087667 0.198088 22 8 0 -1.861260 -2.296725 0.048884 23 8 0 -2.030772 2.157721 0.132442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553350 0.8259489 0.6334600 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 465.5381865467 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) = -0.380974851392E-01 A.U. after 15 cycles Convg = 0.5256D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017390024 -0.000120344 0.013174041 2 6 -0.026977143 0.004274333 -0.008965796 3 6 -0.010048873 -0.002211036 0.005209042 4 6 0.009390203 -0.005317160 0.003828476 5 1 0.001191988 0.000269195 -0.000695452 6 1 0.001802010 0.000175648 -0.002138221 7 6 -0.000085458 -0.003097112 -0.009476286 8 1 -0.006354642 -0.004171448 0.008160277 9 6 0.006524796 -0.003164893 -0.008779959 10 1 -0.006664280 0.002773344 0.008525638 11 1 0.000174401 0.000122484 -0.004695677 12 1 0.003702545 0.001139152 -0.003869299 13 6 0.002655759 -0.001025870 -0.003583898 14 1 0.000519872 -0.000027562 0.002615218 15 1 -0.000244624 0.001009497 -0.000440323 16 6 0.002521664 0.004764490 -0.003418705 17 1 0.001129425 0.000013184 -0.001431105 18 1 0.001575221 -0.000416715 0.002452358 19 6 0.005207812 0.016968888 -0.014342935 20 6 0.013118082 -0.009397794 -0.016278389 21 8 -0.008207777 0.000660557 0.032904570 22 8 -0.006836949 0.006904636 0.000599869 23 8 -0.001484056 -0.010125473 0.000646554 ------------------------------------------------------------------- Cartesian Forces: Max 0.032904570 RMS 0.008151941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022178946 RMS 0.003740969 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. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13713 -0.00683 0.00059 0.00241 0.00517 Eigenvalues --- 0.00735 0.01047 0.01307 0.01388 0.01530 Eigenvalues --- 0.01710 0.01780 0.02273 0.02373 0.02706 Eigenvalues --- 0.02789 0.02982 0.03045 0.03251 0.03565 Eigenvalues --- 0.03628 0.03810 0.03966 0.04255 0.04558 Eigenvalues --- 0.04994 0.05721 0.06567 0.07136 0.07401 Eigenvalues --- 0.07614 0.08052 0.08764 0.09145 0.09430 Eigenvalues --- 0.09553 0.11377 0.12319 0.15144 0.15666 Eigenvalues --- 0.19535 0.22385 0.25443 0.26177 0.28291 Eigenvalues --- 0.29213 0.33093 0.34397 0.37885 0.39741 Eigenvalues --- 0.39867 0.40051 0.40181 0.40334 0.40571 Eigenvalues --- 0.40975 0.41984 0.44628 0.45655 0.53634 Eigenvalues --- 0.55878 1.10501 1.13199 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R1 R7 1 0.62171 0.61790 -0.21772 -0.14576 -0.14542 R2 D60 D6 D34 D3 1 0.14169 -0.07518 -0.07335 0.07095 -0.06345 RFO step: Lambda0=6.103497896D-08 Lambda=-2.29309197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.06780577 RMS(Int)= 0.00294279 Iteration 2 RMS(Cart)= 0.00321175 RMS(Int)= 0.00104126 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00104122 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00104122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65869 -0.02218 0.00000 -0.08762 -0.08805 2.57064 R2 2.67395 -0.00311 0.00000 -0.01386 -0.01439 2.65956 R3 2.07581 -0.00025 0.00000 0.00349 0.00349 2.07930 R4 4.29857 -0.00475 0.00000 -0.07232 -0.07304 4.22553 R5 2.07717 0.00025 0.00000 0.00289 0.00289 2.08006 R6 2.81219 0.00083 0.00000 0.00474 0.00506 2.81724 R7 2.62387 -0.00628 0.00000 -0.00124 -0.00128 2.62258 R8 4.18209 -0.00260 0.00000 -0.03643 -0.03582 4.14626 R9 2.08132 0.00043 0.00000 0.00025 0.00025 2.08156 R10 2.82411 -0.00144 0.00000 -0.00484 -0.00471 2.81940 R11 2.07734 -0.00004 0.00000 0.00131 0.00131 2.07865 R12 2.06028 0.00113 0.00000 -0.00159 -0.00159 2.05868 R13 2.63044 0.00565 0.00000 0.08407 0.08386 2.71430 R14 2.80973 -0.00076 0.00000 -0.01151 -0.01159 2.79814 R15 2.06379 0.00192 0.00000 0.00127 0.00127 2.06505 R16 2.83248 0.00014 0.00000 -0.01603 -0.01618 2.81630 R17 2.12249 0.00035 0.00000 0.00178 0.00178 2.12428 R18 2.12296 0.00018 0.00000 0.00071 0.00071 2.12368 R19 2.87473 -0.00189 0.00000 -0.00753 -0.00685 2.86788 R20 2.11325 0.00021 0.00000 0.00083 0.00083 2.11408 R21 2.13112 0.00022 0.00000 0.00044 0.00044 2.13156 R22 4.24842 0.00635 0.00000 0.07569 0.07451 4.32293 R23 2.66778 -0.01461 0.00000 -0.00379 -0.00232 2.66547 R24 2.31365 -0.00670 0.00000 -0.01100 -0.01100 2.30266 R25 2.71047 -0.02001 0.00000 -0.08125 -0.08036 2.63011 R26 2.31279 -0.00849 0.00000 -0.00646 -0.00646 2.30633 A1 2.05823 0.00285 0.00000 0.00155 0.00113 2.05935 A2 2.11910 -0.00179 0.00000 0.00324 0.00343 2.12253 A3 2.09876 -0.00106 0.00000 -0.00642 -0.00632 2.09244 A4 1.69283 0.00030 0.00000 0.04021 0.04119 1.73402 A5 2.10577 -0.00001 0.00000 0.00028 -0.00018 2.10559 A6 2.02970 0.00098 0.00000 0.03465 0.03515 2.06485 A7 1.76949 -0.00239 0.00000 -0.04513 -0.04466 1.72484 A8 1.69221 -0.00141 0.00000 -0.06714 -0.06906 1.62315 A9 2.03591 0.00078 0.00000 0.00056 -0.00241 2.03350 A10 1.63725 -0.00232 0.00000 -0.01405 -0.01408 1.62317 A11 2.11789 0.00159 0.00000 -0.00690 -0.00776 2.11013 A12 2.11707 -0.00124 0.00000 0.00611 0.00565 2.12272 A13 1.76421 -0.00142 0.00000 -0.01920 -0.01868 1.74552 A14 1.65351 0.00061 0.00000 -0.01378 -0.01414 1.63937 A15 1.98214 0.00086 0.00000 0.01896 0.01900 2.00114 A16 2.05768 0.00174 0.00000 0.00780 0.00768 2.06536 A17 2.09961 -0.00083 0.00000 -0.00212 -0.00212 2.09749 A18 2.11815 -0.00094 0.00000 -0.00758 -0.00760 2.11055 A19 1.71862 -0.00188 0.00000 -0.08197 -0.08176 1.63686 A20 1.86746 -0.00081 0.00000 -0.00551 -0.00716 1.86029 A21 1.61723 0.00026 0.00000 0.01064 0.01200 1.62923 A22 2.19706 0.00088 0.00000 0.00189 -0.00129 2.19577 A23 2.07152 0.00028 0.00000 0.04487 0.04448 2.11600 A24 1.86918 0.00033 0.00000 0.00519 0.00425 1.87343 A25 1.83295 -0.00162 0.00000 -0.03827 -0.03970 1.79325 A26 1.59543 -0.00191 0.00000 -0.09692 -0.09653 1.49890 A27 1.90879 0.00057 0.00000 0.07873 0.07943 1.98822 A28 2.20315 0.00141 0.00000 0.01823 0.01388 2.21703 A29 1.85386 -0.00001 0.00000 -0.00578 -0.00535 1.84850 A30 2.02274 0.00075 0.00000 0.03555 0.03661 2.05935 A31 1.89217 0.00115 0.00000 0.00833 0.00837 1.90054 A32 1.89913 0.00103 0.00000 0.00640 0.00646 1.90559 A33 1.97381 -0.00256 0.00000 -0.00659 -0.00679 1.96702 A34 1.87581 -0.00099 0.00000 -0.01329 -0.01331 1.86250 A35 1.92357 0.00103 0.00000 -0.00452 -0.00479 1.91878 A36 1.89676 0.00040 0.00000 0.00927 0.00969 1.90645 A37 1.95242 0.00130 0.00000 -0.00022 -0.00105 1.95136 A38 1.96063 -0.00038 0.00000 -0.00500 -0.00470 1.95593 A39 1.84467 -0.00012 0.00000 0.00738 0.00759 1.85226 A40 1.92906 -0.00002 0.00000 0.00220 0.00209 1.93115 A41 1.89560 -0.00072 0.00000 0.00087 0.00146 1.89706 A42 1.87688 -0.00014 0.00000 -0.00507 -0.00519 1.87169 A43 1.27947 -0.00025 0.00000 0.00450 0.00423 1.28370 A44 1.93417 -0.01066 0.00000 -0.04323 -0.04477 1.88940 A45 2.27821 0.00863 0.00000 0.06823 0.06850 2.34671 A46 2.72267 -0.00823 0.00000 -0.07075 -0.07103 2.65163 A47 2.05743 0.00288 0.00000 -0.01572 -0.01598 2.04145 A48 1.28023 -0.00008 0.00000 -0.00465 -0.00415 1.27608 A49 1.92489 -0.00884 0.00000 -0.02864 -0.03136 1.89353 A50 2.32892 0.00506 0.00000 0.01805 0.01736 2.34627 A51 2.67214 -0.00482 0.00000 -0.01025 -0.01137 2.66077 A52 2.01951 0.00454 0.00000 0.02152 0.02194 2.04145 D1 -1.15859 -0.00112 0.00000 0.02503 0.02620 -1.13239 D2 -3.03812 0.00156 0.00000 0.05274 0.05292 -2.98520 D3 0.61019 -0.00234 0.00000 -0.02233 -0.02229 0.58790 D4 1.85549 -0.00130 0.00000 0.00991 0.01078 1.86628 D5 -0.02403 0.00138 0.00000 0.03761 0.03750 0.01346 D6 -2.65891 -0.00252 0.00000 -0.03745 -0.03771 -2.69662 D7 0.11129 -0.00015 0.00000 -0.01099 -0.01080 0.10049 D8 3.12133 -0.00052 0.00000 -0.02764 -0.02770 3.09363 D9 -2.90434 0.00009 0.00000 0.00323 0.00361 -2.90073 D10 0.10569 -0.00028 0.00000 -0.01343 -0.01328 0.09241 D11 3.00688 -0.00035 0.00000 -0.12023 -0.11991 2.88698 D12 0.70837 0.00005 0.00000 -0.07538 -0.07570 0.63267 D13 -1.19021 -0.00027 0.00000 -0.08363 -0.08310 -1.27330 D14 -1.12477 -0.00093 0.00000 -0.11960 -0.12032 -1.24509 D15 2.85990 -0.00054 0.00000 -0.07475 -0.07611 2.78379 D16 0.96133 -0.00085 0.00000 -0.08300 -0.08351 0.87782 D17 0.95295 -0.00113 0.00000 -0.15036 -0.14872 0.80424 D18 -1.34556 -0.00074 0.00000 -0.10551 -0.10451 -1.45007 D19 3.03905 -0.00105 0.00000 -0.11376 -0.11191 2.92714 D20 -0.87385 0.00224 0.00000 0.03161 0.03181 -0.84204 D21 -3.05523 0.00155 0.00000 0.03274 0.03349 -3.02175 D22 1.18613 0.00200 0.00000 0.03699 0.03762 1.22375 D23 0.89531 0.00206 0.00000 0.04962 0.04814 0.94345 D24 -1.28607 0.00137 0.00000 0.05076 0.04981 -1.23626 D25 2.95529 0.00181 0.00000 0.05501 0.05395 3.00924 D26 2.75378 -0.00127 0.00000 -0.03978 -0.04038 2.71340 D27 0.57240 -0.00195 0.00000 -0.03865 -0.03871 0.53369 D28 -1.46942 -0.00151 0.00000 -0.03440 -0.03458 -1.50400 D29 1.15491 0.00164 0.00000 0.01726 0.01662 1.17152 D30 -1.85366 0.00200 0.00000 0.03365 0.03320 -1.82046 D31 2.99504 -0.00119 0.00000 -0.01645 -0.01627 2.97877 D32 -0.01353 -0.00083 0.00000 -0.00006 0.00031 -0.01322 D33 -0.55369 0.00255 0.00000 0.04135 0.04132 -0.51237 D34 2.72093 0.00291 0.00000 0.05774 0.05790 2.77884 D35 -1.31867 0.00363 0.00000 -0.04911 -0.04736 -1.36603 D36 2.72657 0.00321 0.00000 -0.02422 -0.02710 2.69947 D37 0.66454 0.00306 0.00000 -0.03977 -0.03975 0.62479 D38 2.81816 0.00292 0.00000 -0.03408 -0.03215 2.78601 D39 0.58022 0.00250 0.00000 -0.00920 -0.01189 0.56833 D40 -1.48181 0.00235 0.00000 -0.02474 -0.02454 -1.50635 D41 0.80832 0.00213 0.00000 -0.04667 -0.04510 0.76322 D42 -1.42962 0.00171 0.00000 -0.02179 -0.02484 -1.45446 D43 2.79154 0.00156 0.00000 -0.03733 -0.03749 2.75405 D44 2.38544 -0.00282 0.00000 -0.03652 -0.03668 2.34876 D45 -1.86266 -0.00281 0.00000 -0.04426 -0.04439 -1.90705 D46 0.24682 -0.00325 0.00000 -0.03233 -0.03202 0.21479 D47 0.68591 -0.00026 0.00000 -0.01232 -0.01204 0.67386 D48 2.72099 -0.00025 0.00000 -0.02006 -0.01975 2.70125 D49 -1.45272 -0.00069 0.00000 -0.00813 -0.00738 -1.46010 D50 -1.13404 0.00086 0.00000 0.01173 0.01195 -1.12209 D51 0.90104 0.00087 0.00000 0.00399 0.00425 0.90529 D52 3.01052 0.00043 0.00000 0.01592 0.01661 3.02713 D53 0.33475 0.00036 0.00000 0.08225 0.08137 0.41613 D54 2.13580 -0.00284 0.00000 -0.06853 -0.07044 2.06537 D55 -1.68675 0.00045 0.00000 0.01315 0.01230 -1.67445 D56 -1.65983 0.00316 0.00000 0.20091 0.20065 -1.45918 D57 0.14122 -0.00004 0.00000 0.05013 0.04884 0.19006 D58 2.60185 0.00325 0.00000 0.13181 0.13158 2.73343 D59 2.05085 0.00047 0.00000 0.09389 0.09356 2.14441 D60 -2.43128 -0.00273 0.00000 -0.05690 -0.05825 -2.48953 D61 0.02935 0.00056 0.00000 0.02478 0.02449 0.05384 D62 1.87740 -0.00107 0.00000 -0.01756 -0.01840 1.85900 D63 1.98943 -0.00553 0.00000 -0.06701 -0.06781 1.92162 D64 -1.31369 0.00077 0.00000 0.02280 0.02252 -1.29116 D65 -2.64025 -0.00304 0.00000 -0.09886 -0.10007 -2.74032 D66 -2.52822 -0.00751 0.00000 -0.14831 -0.14948 -2.67770 D67 0.45184 -0.00120 0.00000 -0.05850 -0.05915 0.39269 D68 -0.01961 -0.00035 0.00000 -0.01616 -0.01563 -0.03524 D69 0.09242 -0.00481 0.00000 -0.06561 -0.06504 0.02738 D70 3.07248 0.00149 0.00000 0.02421 0.02529 3.09778 D71 -1.98897 0.00128 0.00000 -0.00519 -0.00347 -1.99244 D72 -2.11510 0.00612 0.00000 0.03994 0.04063 -2.07447 D73 1.20886 0.00055 0.00000 -0.01870 -0.02008 1.18878 D74 -0.01937 -0.00034 0.00000 -0.01587 -0.01531 -0.03467 D75 -0.14550 0.00451 0.00000 0.02926 0.02879 -0.11671 D76 -3.10472 -0.00107 0.00000 -0.02938 -0.03192 -3.13664 D77 2.52241 0.00290 0.00000 0.05040 0.05027 2.57268 D78 2.39628 0.00775 0.00000 0.09553 0.09437 2.49065 D79 -0.56294 0.00217 0.00000 0.03689 0.03366 -0.52929 D80 0.43455 -0.00120 0.00000 -0.02030 -0.02031 0.41424 D81 2.63332 -0.00075 0.00000 -0.02535 -0.02567 2.60765 D82 -1.59478 -0.00136 0.00000 -0.02971 -0.02988 -1.62466 D83 -1.68648 -0.00166 0.00000 -0.02318 -0.02294 -1.70942 D84 0.51229 -0.00121 0.00000 -0.02823 -0.02830 0.48399 D85 2.56738 -0.00182 0.00000 -0.03259 -0.03252 2.53487 D86 2.54537 -0.00129 0.00000 -0.00999 -0.00978 2.53559 D87 -1.53904 -0.00083 0.00000 -0.01505 -0.01514 -1.55418 D88 0.51604 -0.00144 0.00000 -0.01941 -0.01935 0.49669 D89 0.01817 0.00036 0.00000 0.01560 0.01563 0.03380 D90 -3.04392 -0.00374 0.00000 -0.05228 -0.05063 -3.09455 D91 3.05455 0.00446 0.00000 0.06389 0.06073 3.11528 D92 -0.00754 0.00036 0.00000 -0.00399 -0.00553 -0.01307 Item Value Threshold Converged? Maximum Force 0.022179 0.000450 NO RMS Force 0.003741 0.000300 NO Maximum Displacement 0.306116 0.001800 NO RMS Displacement 0.068312 0.001200 NO Predicted change in Energy=-1.424770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.243469 0.305696 -0.869569 2 6 0 -2.201301 -0.120222 -0.106047 3 6 0 -2.721883 2.536227 -0.152945 4 6 0 -3.559690 1.676946 -0.849892 5 1 0 -3.743683 -0.362101 -1.586879 6 1 0 -4.366097 2.067634 -1.487864 7 6 0 -0.532733 0.953129 -1.137426 8 1 0 0.173762 0.784944 -0.325398 9 6 0 -1.055410 2.227000 -1.546270 10 1 0 -0.709274 3.213295 -1.227558 11 1 0 -2.838417 3.628616 -0.233222 12 1 0 -1.822329 -1.149547 -0.198010 13 6 0 -1.946593 2.078742 1.036840 14 1 0 -0.890775 2.454669 0.949831 15 1 0 -2.380684 2.545702 1.962282 16 6 0 -1.947311 0.569000 1.191261 17 1 0 -0.999569 0.221339 1.673393 18 1 0 -2.796481 0.275757 1.873348 19 6 0 -1.477788 2.058861 -2.965559 20 6 0 -0.572333 0.060363 -2.318065 21 8 0 -1.064886 0.782427 -3.401163 22 8 0 -0.220851 -1.088519 -2.532645 23 8 0 -1.974566 2.793831 -3.800909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360326 0.000000 3 C 2.400181 2.707384 0.000000 4 C 1.407377 2.372412 1.387811 0.000000 5 H 1.100318 2.151815 3.391246 2.175941 0.000000 6 H 2.178763 3.373792 2.169107 1.099972 2.510143 7 C 2.799822 2.236055 2.875375 3.125549 3.498862 8 H 3.493318 2.551150 3.388435 3.874200 4.272402 9 C 2.989471 2.982744 2.194108 2.656863 3.732547 10 H 3.873555 3.820506 2.379876 3.260042 4.703212 11 H 3.407463 3.804718 1.101516 2.170146 4.310188 12 H 2.142047 1.100721 3.794227 3.381189 2.498125 13 C 2.908604 2.491287 1.491964 2.514613 4.008883 14 H 3.669260 3.076105 2.139094 3.311640 4.744278 15 H 3.712332 3.378952 2.142591 3.170665 4.786401 16 C 2.448750 1.490821 2.505361 2.827298 3.436853 17 H 3.392471 2.174220 3.414760 3.878141 4.301155 18 H 2.779260 2.104529 3.036635 3.156240 3.643792 19 C 3.253366 3.667245 3.112306 2.992695 3.591114 20 C 3.048491 2.753030 3.929149 3.700429 3.281854 21 O 3.373790 3.600556 4.046279 3.678749 3.431839 22 O 3.721004 3.278438 5.005689 4.650516 3.719207 23 O 4.048911 4.711169 3.732624 3.531084 4.241652 6 7 8 9 10 6 H 0.000000 7 C 4.007444 0.000000 8 H 4.858697 1.089409 0.000000 9 C 3.315035 1.436347 2.254089 0.000000 10 H 3.840918 2.268841 2.736884 1.092778 0.000000 11 H 2.518849 3.645818 4.143452 2.620636 2.386304 12 H 4.299388 2.639470 2.782600 3.715783 4.618793 13 C 3.496892 2.827267 2.832934 2.736539 2.818806 14 H 4.262630 2.596047 2.355299 2.511863 2.312894 15 H 4.009230 3.944541 3.854730 3.764022 3.662563 16 C 3.908215 2.751612 2.616456 3.322428 3.791532 17 H 4.973517 2.941795 2.385272 3.793682 4.177510 18 H 4.119741 3.827289 3.730429 4.304935 4.754069 19 C 3.244378 2.336203 3.364659 1.490321 2.223506 20 C 4.371615 1.480712 2.247754 2.350181 3.339003 21 O 4.026221 2.331701 3.315808 2.351066 3.280265 22 O 5.313749 2.492435 2.921904 3.558384 4.521882 23 O 3.405430 3.544179 4.553034 2.499909 2.898112 11 12 13 14 15 11 H 0.000000 12 H 4.885132 0.000000 13 C 2.193289 3.458634 0.000000 14 H 2.563410 3.895601 1.124119 0.000000 15 H 2.490475 4.316653 1.123801 1.803655 0.000000 16 C 3.490627 2.213391 1.517619 2.174927 2.165557 17 H 4.315795 2.461384 2.179909 2.350137 2.719118 18 H 3.959932 2.696477 2.161668 3.038463 2.309425 19 C 3.432361 4.251108 4.029811 3.978885 5.033473 20 C 4.713188 2.742445 4.149438 4.063651 5.269575 21 O 4.613247 3.816599 4.706773 4.664532 5.797155 22 O 5.864329 2.831779 5.074540 5.013046 6.170641 23 O 3.764504 5.343621 4.890394 4.884584 5.782808 16 17 18 19 20 16 C 0.000000 17 H 1.118721 0.000000 18 H 1.127973 1.808822 0.000000 19 C 4.440641 5.012490 5.322915 0.000000 20 C 3.803242 4.017484 4.749860 2.287596 0.000000 21 O 4.681301 5.105899 5.574549 1.410504 1.391792 22 O 4.426682 4.473576 5.282792 3.416622 1.220456 23 O 5.465563 6.126689 6.262063 1.218515 3.411295 21 22 23 21 O 0.000000 22 O 2.228712 0.000000 23 O 2.243449 4.444846 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 0.852661 -0.237650 1.556414 2 6 0 1.181596 -1.202012 0.655141 3 6 0 1.533717 1.379365 -0.081357 4 6 0 1.091603 1.104041 1.205014 5 1 0 0.293427 -0.472766 2.474389 6 1 0 0.797916 1.915106 1.887553 7 6 0 -0.259478 -0.683467 -0.974080 8 1 0 0.249595 -1.295418 -1.717835 9 6 0 -0.360768 0.749201 -0.991262 10 1 0 -0.096872 1.417729 -1.814423 11 1 0 1.588412 2.415531 -0.451098 12 1 0 0.882071 -2.248477 0.818799 13 6 0 2.349788 0.398630 -0.854755 14 1 0 1.943125 0.331235 -1.900569 15 1 0 3.402786 0.781512 -0.941501 16 6 0 2.369549 -0.978537 -0.217427 17 1 0 2.472985 -1.773064 -0.998173 18 1 0 3.271337 -1.052291 0.456116 19 6 0 -1.563040 1.083589 -0.176533 20 6 0 -1.427264 -1.199479 -0.224070 21 8 0 -2.216746 -0.119864 0.160946 22 8 0 -1.842410 -2.314085 0.049466 23 8 0 -2.117716 2.121301 0.140117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553597 0.8334256 0.6381932 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 466.9714347250 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) = -0.426628968476E-01 A.U. after 15 cycles Convg = 0.7788D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019262222 0.006934399 -0.015582127 2 6 0.016489375 -0.016713157 0.021184969 3 6 -0.010655078 -0.000953068 0.001624672 4 6 0.001642098 0.007765933 0.001422202 5 1 -0.000261901 0.000257764 -0.001370622 6 1 0.000951880 0.000250348 -0.001231878 7 6 -0.009467219 0.036164007 -0.012633697 8 1 -0.003207386 -0.001557549 0.002522963 9 6 0.022722535 -0.033879527 0.008245314 10 1 -0.002369233 -0.000805456 0.004311189 11 1 -0.000637681 0.000158232 -0.002285607 12 1 0.002839460 -0.000833912 -0.000817004 13 6 0.001952729 0.001891931 -0.000540675 14 1 0.000174827 0.000886367 0.002572652 15 1 -0.001060174 0.000330989 -0.000574047 16 6 -0.000389721 0.000979612 0.000923242 17 1 0.000944178 -0.000017913 -0.001258591 18 1 0.001564520 -0.000510204 0.001641874 19 6 0.008800350 0.001222283 0.003190799 20 6 0.006927071 0.001277402 0.009994738 21 8 -0.014341417 0.002683044 -0.018881851 22 8 -0.000806932 -0.003299723 -0.001092682 23 8 -0.002550058 -0.002231804 -0.001365832 ------------------------------------------------------------------- Cartesian Forces: Max 0.036164007 RMS 0.009369550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027556865 RMS 0.004001785 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. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13724 -0.01477 -0.00018 0.00238 0.00535 Eigenvalues --- 0.00981 0.01212 0.01272 0.01412 0.01585 Eigenvalues --- 0.01626 0.01781 0.02276 0.02381 0.02651 Eigenvalues --- 0.02817 0.03016 0.03080 0.03323 0.03502 Eigenvalues --- 0.03586 0.03790 0.03878 0.04253 0.04318 Eigenvalues --- 0.04844 0.05675 0.06591 0.07279 0.07435 Eigenvalues --- 0.07650 0.08318 0.08713 0.09147 0.09391 Eigenvalues --- 0.09890 0.11812 0.12280 0.15073 0.16038 Eigenvalues --- 0.19630 0.23887 0.25458 0.25893 0.29199 Eigenvalues --- 0.32126 0.32812 0.34452 0.37988 0.39737 Eigenvalues --- 0.39882 0.40051 0.40181 0.40432 0.40569 Eigenvalues --- 0.40992 0.42201 0.44641 0.45647 0.53873 Eigenvalues --- 0.56936 1.10359 1.13101 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R1 R7 1 0.61176 0.60094 -0.20390 -0.15358 -0.14140 R2 D58 D60 D66 D34 1 0.13804 0.08398 -0.08328 -0.08103 0.08007 RFO step: Lambda0=1.006111912D-03 Lambda=-2.20125837D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.05006256 RMS(Int)= 0.00124059 Iteration 2 RMS(Cart)= 0.00128225 RMS(Int)= 0.00046675 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00046674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57064 0.02590 0.00000 0.11205 0.11166 2.68230 R2 2.65956 0.00235 0.00000 -0.01624 -0.01674 2.64282 R3 2.07930 0.00086 0.00000 -0.00204 -0.00204 2.07726 R4 4.22553 0.00391 0.00000 -0.20116 -0.20127 4.02426 R5 2.08006 0.00183 0.00000 -0.00017 -0.00017 2.07989 R6 2.81724 0.00159 0.00000 -0.00707 -0.00668 2.81056 R7 2.62258 -0.00350 0.00000 0.00444 0.00439 2.62697 R8 4.14626 0.00689 0.00000 0.03857 0.03882 4.18508 R9 2.08156 0.00039 0.00000 0.00042 0.00042 2.08199 R10 2.81940 0.00257 0.00000 0.00417 0.00402 2.82343 R11 2.07865 0.00011 0.00000 0.00058 0.00058 2.07923 R12 2.05868 0.00004 0.00000 0.00141 0.00141 2.06009 R13 2.71430 -0.02756 0.00000 -0.08983 -0.08940 2.62490 R14 2.79814 0.00526 0.00000 0.00124 0.00094 2.79908 R15 2.06505 -0.00022 0.00000 0.00043 0.00043 2.06548 R16 2.81630 0.00501 0.00000 0.01295 0.01322 2.82952 R17 2.12428 0.00026 0.00000 0.00118 0.00118 2.12546 R18 2.12368 0.00007 0.00000 -0.00005 -0.00005 2.12363 R19 2.86788 0.00129 0.00000 0.00188 0.00201 2.86989 R20 2.11408 0.00026 0.00000 0.00146 0.00146 2.11554 R21 2.13156 -0.00005 0.00000 -0.00157 -0.00157 2.12999 R22 4.32293 -0.00901 0.00000 0.02153 0.02003 4.34296 R23 2.66547 0.00231 0.00000 0.01098 0.01239 2.67785 R24 2.30266 0.00063 0.00000 0.00213 0.00213 2.30479 R25 2.63011 0.01709 0.00000 0.03628 0.03723 2.66734 R26 2.30633 0.00307 0.00000 -0.00203 -0.00203 2.30430 A1 2.05935 -0.00397 0.00000 -0.00331 -0.00385 2.05550 A2 2.12253 0.00260 0.00000 -0.01333 -0.01309 2.10944 A3 2.09244 0.00112 0.00000 0.01440 0.01454 2.10697 A4 1.73402 -0.00542 0.00000 0.00379 0.00343 1.73745 A5 2.10559 0.00160 0.00000 -0.00755 -0.00761 2.09799 A6 2.06485 -0.00043 0.00000 -0.01625 -0.01625 2.04860 A7 1.72484 0.00105 0.00000 -0.01589 -0.01587 1.70896 A8 1.62315 0.00196 0.00000 0.01711 0.01742 1.64057 A9 2.03350 -0.00011 0.00000 0.02222 0.02231 2.05581 A10 1.62317 -0.00049 0.00000 -0.03779 -0.03694 1.58622 A11 2.11013 -0.00269 0.00000 -0.00726 -0.00733 2.10280 A12 2.12272 0.00422 0.00000 0.00360 0.00341 2.12613 A13 1.74552 0.00202 0.00000 0.02309 0.02305 1.76857 A14 1.63937 -0.00257 0.00000 0.00418 0.00312 1.64248 A15 2.00114 -0.00109 0.00000 0.00792 0.00809 2.00923 A16 2.06536 0.00031 0.00000 -0.00067 -0.00080 2.06456 A17 2.09749 -0.00024 0.00000 0.00382 0.00393 2.10142 A18 2.11055 -0.00018 0.00000 -0.00333 -0.00330 2.10725 A19 1.63686 -0.00238 0.00000 -0.05676 -0.05631 1.58055 A20 1.86029 0.00447 0.00000 0.04326 0.04351 1.90381 A21 1.62923 -0.00311 0.00000 -0.01976 -0.01981 1.60942 A22 2.19577 -0.00199 0.00000 -0.01593 -0.01571 2.18006 A23 2.11600 0.00025 0.00000 0.01893 0.01811 2.13411 A24 1.87343 0.00229 0.00000 0.01604 0.01551 1.88895 A25 1.79325 0.00361 0.00000 -0.00657 -0.00660 1.78665 A26 1.49890 -0.00041 0.00000 -0.03369 -0.03396 1.46495 A27 1.98822 -0.00593 0.00000 -0.01388 -0.01337 1.97485 A28 2.21703 -0.00260 0.00000 -0.00942 -0.01018 2.20685 A29 1.84850 0.00350 0.00000 0.02282 0.02234 1.87084 A30 2.05935 0.00001 0.00000 0.01717 0.01683 2.07618 A31 1.90054 0.00010 0.00000 0.00094 0.00117 1.90171 A32 1.90559 -0.00138 0.00000 -0.00612 -0.00618 1.89941 A33 1.96702 0.00234 0.00000 0.01986 0.01935 1.98637 A34 1.86250 -0.00013 0.00000 -0.00853 -0.00860 1.85390 A35 1.91878 -0.00203 0.00000 -0.01607 -0.01615 1.90263 A36 1.90645 0.00097 0.00000 0.00838 0.00869 1.91514 A37 1.95136 -0.00180 0.00000 -0.00274 -0.00296 1.94841 A38 1.95593 0.00019 0.00000 -0.00489 -0.00489 1.95104 A39 1.85226 0.00100 0.00000 0.00814 0.00817 1.86043 A40 1.93115 0.00013 0.00000 -0.00754 -0.00758 1.92357 A41 1.89706 0.00116 0.00000 0.01099 0.01108 1.90814 A42 1.87169 -0.00055 0.00000 -0.00264 -0.00263 1.86906 A43 1.28370 -0.00329 0.00000 -0.02522 -0.02497 1.25873 A44 1.88940 0.00737 0.00000 -0.00858 -0.01015 1.87925 A45 2.34671 0.00078 0.00000 0.06521 0.06507 2.41178 A46 2.65163 0.00253 0.00000 -0.03948 -0.03963 2.61200 A47 2.04145 -0.00769 0.00000 -0.05020 -0.05040 1.99105 A48 1.27608 -0.00250 0.00000 -0.01527 -0.01497 1.26111 A49 1.89353 0.00420 0.00000 -0.00611 -0.00868 1.88485 A50 2.34627 0.00032 0.00000 0.01898 0.01908 2.36535 A51 2.66077 0.00218 0.00000 -0.00371 -0.00411 2.65667 A52 2.04145 -0.00426 0.00000 -0.00900 -0.00847 2.03299 D1 -1.13239 0.00118 0.00000 0.02072 0.02075 -1.11163 D2 -2.98520 0.00296 0.00000 0.04004 0.04024 -2.94496 D3 0.58790 0.00027 0.00000 0.03874 0.03876 0.62666 D4 1.86628 -0.00081 0.00000 0.00395 0.00407 1.87035 D5 0.01346 0.00097 0.00000 0.02327 0.02356 0.03702 D6 -2.69662 -0.00172 0.00000 0.02197 0.02208 -2.67454 D7 0.10049 -0.00129 0.00000 -0.04681 -0.04679 0.05370 D8 3.09363 -0.00219 0.00000 -0.04848 -0.04835 3.04527 D9 -2.90073 0.00052 0.00000 -0.02802 -0.02779 -2.92852 D10 0.09241 -0.00038 0.00000 -0.02968 -0.02936 0.06305 D11 2.88698 -0.00066 0.00000 -0.06123 -0.06174 2.82523 D12 0.63267 0.00109 0.00000 -0.03313 -0.03295 0.59972 D13 -1.27330 -0.00103 0.00000 -0.05061 -0.04959 -1.32289 D14 -1.24509 -0.00025 0.00000 -0.07283 -0.07344 -1.31853 D15 2.78379 0.00150 0.00000 -0.04473 -0.04465 2.73914 D16 0.87782 -0.00061 0.00000 -0.06220 -0.06129 0.81653 D17 0.80424 0.00018 0.00000 -0.04889 -0.04952 0.75472 D18 -1.45007 0.00193 0.00000 -0.02079 -0.02072 -1.47079 D19 2.92714 -0.00018 0.00000 -0.03827 -0.03737 2.88977 D20 -0.84204 0.00193 0.00000 0.01496 0.01503 -0.82700 D21 -3.02175 0.00301 0.00000 0.03083 0.03098 -2.99076 D22 1.22375 0.00297 0.00000 0.03170 0.03185 1.25560 D23 0.94345 -0.00326 0.00000 0.02615 0.02569 0.96914 D24 -1.23626 -0.00218 0.00000 0.04203 0.04164 -1.19462 D25 3.00924 -0.00223 0.00000 0.04290 0.04250 3.05174 D26 2.71340 -0.00108 0.00000 0.02054 0.02065 2.73405 D27 0.53369 0.00000 0.00000 0.03642 0.03660 0.57029 D28 -1.50400 -0.00004 0.00000 0.03729 0.03746 -1.46653 D29 1.17152 -0.00229 0.00000 -0.01166 -0.01194 1.15958 D30 -1.82046 -0.00138 0.00000 -0.01062 -0.01101 -1.83147 D31 2.97877 -0.00074 0.00000 -0.00955 -0.00900 2.96976 D32 -0.01322 0.00017 0.00000 -0.00851 -0.00807 -0.02129 D33 -0.51237 0.00053 0.00000 0.00661 0.00714 -0.50523 D34 2.77884 0.00144 0.00000 0.00765 0.00807 2.78690 D35 -1.36603 -0.00346 0.00000 -0.02419 -0.02434 -1.39038 D36 2.69947 -0.00099 0.00000 -0.00625 -0.00637 2.69310 D37 0.62479 0.00015 0.00000 -0.00727 -0.00780 0.61699 D38 2.78601 -0.00092 0.00000 -0.01158 -0.01144 2.77458 D39 0.56833 0.00155 0.00000 0.00636 0.00654 0.57487 D40 -1.50635 0.00269 0.00000 0.00534 0.00511 -1.50124 D41 0.76322 0.00047 0.00000 -0.02442 -0.02450 0.73873 D42 -1.45446 0.00294 0.00000 -0.00649 -0.00652 -1.46098 D43 2.75405 0.00408 0.00000 -0.00750 -0.00795 2.74610 D44 2.34876 0.00041 0.00000 0.03564 0.03578 2.38453 D45 -1.90705 -0.00044 0.00000 0.02259 0.02280 -1.88425 D46 0.21479 0.00137 0.00000 0.04215 0.04257 0.25736 D47 0.67386 0.00204 0.00000 0.07721 0.07708 0.75094 D48 2.70125 0.00118 0.00000 0.06416 0.06410 2.76534 D49 -1.46010 0.00299 0.00000 0.08373 0.08387 -1.37623 D50 -1.12209 0.00123 0.00000 0.04806 0.04827 -1.07382 D51 0.90529 0.00037 0.00000 0.03501 0.03529 0.94058 D52 3.02713 0.00219 0.00000 0.05457 0.05506 3.08219 D53 0.41613 -0.00249 0.00000 0.02213 0.02221 0.43834 D54 2.06537 -0.00097 0.00000 -0.02893 -0.02877 2.03660 D55 -1.67445 0.00103 0.00000 0.03106 0.03088 -1.64357 D56 -1.45918 -0.00202 0.00000 0.07033 0.06996 -1.38922 D57 0.19006 -0.00049 0.00000 0.01926 0.01897 0.20903 D58 2.73343 0.00150 0.00000 0.07926 0.07862 2.81205 D59 2.14441 -0.00350 0.00000 0.02165 0.02231 2.16672 D60 -2.48953 -0.00198 0.00000 -0.02942 -0.02868 -2.51821 D61 0.05384 0.00001 0.00000 0.03057 0.03097 0.08481 D62 1.85900 0.00390 0.00000 0.02174 0.02162 1.88062 D63 1.92162 -0.00091 0.00000 -0.04920 -0.04871 1.87292 D64 -1.29116 0.00383 0.00000 0.02145 0.02117 -1.26999 D65 -2.74032 -0.00079 0.00000 -0.05482 -0.05549 -2.79581 D66 -2.67770 -0.00560 0.00000 -0.12575 -0.12581 -2.80352 D67 0.39269 -0.00086 0.00000 -0.05510 -0.05593 0.33676 D68 -0.03524 -0.00014 0.00000 -0.01992 -0.02014 -0.05538 D69 0.02738 -0.00495 0.00000 -0.09086 -0.09047 -0.06309 D70 3.09778 -0.00020 0.00000 -0.02021 -0.02059 3.07719 D71 -1.99244 -0.00367 0.00000 -0.01853 -0.01847 -2.01091 D72 -2.07447 0.00046 0.00000 0.03967 0.03991 -2.03456 D73 1.18878 -0.00401 0.00000 -0.02453 -0.02534 1.16344 D74 -0.03467 -0.00016 0.00000 -0.01961 -0.01984 -0.05451 D75 -0.11671 0.00397 0.00000 0.03860 0.03855 -0.07816 D76 -3.13664 -0.00050 0.00000 -0.02560 -0.02671 3.11983 D77 2.57268 0.00041 0.00000 0.02287 0.02333 2.59602 D78 2.49065 0.00454 0.00000 0.08107 0.08172 2.57237 D79 -0.52929 0.00007 0.00000 0.01687 0.01647 -0.51282 D80 0.41424 -0.00012 0.00000 -0.03625 -0.03640 0.37784 D81 2.60765 -0.00112 0.00000 -0.05047 -0.05066 2.55699 D82 -1.62466 -0.00102 0.00000 -0.05143 -0.05162 -1.67628 D83 -1.70942 -0.00039 0.00000 -0.03955 -0.03940 -1.74882 D84 0.48399 -0.00139 0.00000 -0.05377 -0.05366 0.43033 D85 2.53487 -0.00129 0.00000 -0.05473 -0.05462 2.48024 D86 2.53559 0.00037 0.00000 -0.02490 -0.02480 2.51080 D87 -1.55418 -0.00063 0.00000 -0.03912 -0.03905 -1.59324 D88 0.49669 -0.00053 0.00000 -0.04008 -0.04002 0.45668 D89 0.03380 -0.00026 0.00000 0.01792 0.01747 0.05127 D90 -3.09455 -0.00011 0.00000 0.01802 0.01779 -3.07676 D91 3.11528 0.00001 0.00000 0.03533 0.03435 -3.13356 D92 -0.01307 0.00017 0.00000 0.03543 0.03467 0.02160 Item Value Threshold Converged? Maximum Force 0.027557 0.000450 NO RMS Force 0.004002 0.000300 NO Maximum Displacement 0.185918 0.001800 NO RMS Displacement 0.050141 0.001200 NO Predicted change in Energy=-1.020532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.240650 0.354664 -0.912880 2 6 0 -2.137023 -0.096201 -0.142513 3 6 0 -2.721987 2.559887 -0.138851 4 6 0 -3.548927 1.718224 -0.873862 5 1 0 -3.737243 -0.312997 -1.631173 6 1 0 -4.336573 2.129807 -1.522577 7 6 0 -0.568423 0.962204 -1.119371 8 1 0 0.085220 0.807312 -0.260768 9 6 0 -1.047287 2.195854 -1.541539 10 1 0 -0.703144 3.176409 -1.202812 11 1 0 -2.831312 3.653781 -0.211480 12 1 0 -1.743043 -1.114318 -0.282527 13 6 0 -1.967547 2.075821 1.056480 14 1 0 -0.920254 2.484131 1.017604 15 1 0 -2.438335 2.506718 1.981442 16 6 0 -1.904742 0.562725 1.170451 17 1 0 -0.931485 0.249235 1.626261 18 1 0 -2.722966 0.206167 1.858802 19 6 0 -1.493357 2.034974 -2.961783 20 6 0 -0.587162 0.037348 -2.276209 21 8 0 -1.163270 0.718713 -3.369899 22 8 0 -0.234043 -1.112422 -2.476788 23 8 0 -1.998809 2.715749 -3.838473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419414 0.000000 3 C 2.393980 2.719743 0.000000 4 C 1.398518 2.412567 1.390133 0.000000 5 H 1.099237 2.196318 3.392822 2.175970 0.000000 6 H 2.173456 3.420191 2.169460 1.100281 2.517595 7 C 2.748188 2.129548 2.855144 3.084679 3.453910 8 H 3.419291 2.401808 3.311615 3.796402 4.212401 9 C 2.931899 2.897984 2.214650 2.632894 3.679434 10 H 3.805948 3.726958 2.363861 3.214497 4.643835 11 H 3.397601 3.814336 1.101740 2.167972 4.309474 12 H 2.190452 1.100630 3.805096 3.410892 2.537280 13 C 2.908874 2.486762 1.494093 2.520884 4.007712 14 H 3.694000 3.079694 2.142281 3.327789 4.772355 15 H 3.694881 3.373005 2.139843 3.163526 4.763291 16 C 2.483588 1.487284 2.524048 2.866660 3.460353 17 H 3.433744 2.168228 3.414766 3.906347 4.335811 18 H 2.823521 2.107135 3.087170 3.230476 3.671268 19 C 3.174031 3.592282 3.123142 2.947052 3.509775 20 C 3.000059 2.640561 3.935604 3.682930 3.234474 21 O 3.238052 3.468184 4.032269 3.594522 3.273062 22 O 3.692944 3.178502 5.014147 4.644393 3.691416 23 O 3.959291 4.646104 3.772862 3.490966 4.131299 6 7 8 9 10 6 H 0.000000 7 C 3.965454 0.000000 8 H 4.784705 1.090155 0.000000 9 C 3.290004 1.389039 2.202497 0.000000 10 H 3.794658 2.219868 2.668629 1.093004 0.000000 11 H 2.511430 3.631738 4.075656 2.660330 2.395772 12 H 4.334567 2.528237 2.652486 3.609214 4.509839 13 C 3.502389 2.816383 2.749201 2.758802 2.813255 14 H 4.271920 2.647019 2.336009 2.578460 2.335944 15 H 4.002939 3.936640 3.779393 3.800401 3.687662 16 C 3.952461 2.681160 2.463364 3.279822 3.729284 17 H 5.004634 2.859831 2.214954 3.719905 4.077271 18 H 4.211632 3.752753 3.569294 4.281247 4.719692 19 C 3.188132 2.323966 3.360734 1.497316 2.240823 20 C 4.359407 1.481211 2.259855 2.326070 3.319538 21 O 3.933655 2.340515 3.351607 2.353359 3.308814 22 O 5.315385 2.501692 2.949246 3.532810 4.498571 23 O 3.342431 3.537576 4.559088 2.539999 2.972821 11 12 13 14 15 11 H 0.000000 12 H 4.891231 0.000000 13 C 2.200857 3.467035 0.000000 14 H 2.555557 3.913587 1.124745 0.000000 15 H 2.505812 4.326764 1.123774 1.798350 0.000000 16 C 3.510398 2.224807 1.518682 2.164344 2.172910 17 H 4.310170 2.482212 2.175889 2.316323 2.737330 18 H 4.022915 2.699856 2.170250 3.024319 2.321333 19 C 3.460466 4.142317 4.046351 4.045456 5.054800 20 C 4.730529 2.576269 4.143386 4.116662 5.258538 21 O 4.623051 3.637032 4.699088 4.735604 5.784428 22 O 5.881676 2.663056 5.064969 5.061310 6.150845 23 O 3.837713 5.232550 4.936704 4.979801 5.840231 16 17 18 19 20 16 C 0.000000 17 H 1.119494 0.000000 18 H 1.127142 1.807023 0.000000 19 C 4.405918 4.955271 5.300426 0.000000 20 C 3.727131 3.923357 4.657089 2.298196 0.000000 21 O 4.603140 5.023520 5.480390 1.417059 1.411494 22 O 4.347380 4.378990 5.170179 3.424498 1.219384 23 O 5.452861 6.089844 6.267484 1.219641 3.406941 21 22 23 21 O 0.000000 22 O 2.239233 0.000000 23 O 2.214913 4.429840 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 0.762036 -0.151476 1.561296 2 6 0 1.089876 -1.191001 0.652096 3 6 0 1.564980 1.381095 -0.093288 4 6 0 1.043464 1.163363 1.176784 5 1 0 0.170416 -0.358020 2.464427 6 1 0 0.725958 2.007782 1.806676 7 6 0 -0.213348 -0.680567 -0.952909 8 1 0 0.372067 -1.294506 -1.637603 9 6 0 -0.326514 0.702039 -1.023777 10 1 0 -0.010568 1.337587 -1.854990 11 1 0 1.649108 2.403466 -0.495173 12 1 0 0.723378 -2.214248 0.825390 13 6 0 2.400304 0.355645 -0.788269 14 1 0 2.076014 0.287473 -1.863090 15 1 0 3.467528 0.707287 -0.804077 16 6 0 2.324668 -1.024985 -0.160149 17 1 0 2.412178 -1.814248 -0.949245 18 1 0 3.194041 -1.162675 0.543898 19 6 0 -1.540994 1.087550 -0.237409 20 6 0 -1.397313 -1.206149 -0.234595 21 8 0 -2.172058 -0.106237 0.192346 22 8 0 -1.822142 -2.313328 0.049259 23 8 0 -2.133684 2.105443 0.079033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628846 0.8502034 0.6459720 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 468.5310582067 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) = -0.432725714752E-01 A.U. after 15 cycles Convg = 0.7843D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019647172 -0.011017438 0.015074794 2 6 -0.026464275 0.005331065 -0.013274325 3 6 -0.003869973 -0.002728641 0.000811181 4 6 0.001624799 -0.000136481 0.003563420 5 1 0.000819336 0.000009950 0.000247409 6 1 0.000451426 0.000051044 -0.000695168 7 6 0.009143298 -0.011545292 0.003289523 8 1 0.004994161 -0.002098465 -0.000387395 9 6 -0.001877315 0.021241750 -0.008700658 10 1 -0.001502756 0.001143832 0.001217868 11 1 0.000344839 -0.000109328 -0.001613524 12 1 -0.001142963 -0.000957558 0.000896286 13 6 0.001385087 0.004344227 -0.001176241 14 1 -0.000151273 0.001836997 0.001127505 15 1 -0.001599536 -0.000616217 -0.000307229 16 6 -0.005124839 0.000402757 0.001392780 17 1 0.000645899 -0.000499479 -0.000333666 18 1 0.001057777 0.000289166 0.001572767 19 6 0.005605029 -0.009625374 -0.000612434 20 6 -0.003884573 0.005158455 -0.008105667 21 8 -0.000466118 -0.002067922 0.000635175 22 8 0.000891025 -0.002241600 -0.000323088 23 8 -0.000526227 0.003834553 0.005700688 ------------------------------------------------------------------- Cartesian Forces: Max 0.026464275 RMS 0.006405142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025178609 RMS 0.002917492 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. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13703 -0.01103 -0.00388 0.00496 0.00766 Eigenvalues --- 0.00990 0.01201 0.01280 0.01408 0.01569 Eigenvalues --- 0.01694 0.02044 0.02281 0.02397 0.02658 Eigenvalues --- 0.02850 0.03014 0.03126 0.03421 0.03515 Eigenvalues --- 0.03722 0.03767 0.03866 0.04226 0.04406 Eigenvalues --- 0.04821 0.05673 0.06585 0.07336 0.07466 Eigenvalues --- 0.07834 0.08275 0.08872 0.09226 0.09451 Eigenvalues --- 0.09870 0.12157 0.12314 0.15047 0.16542 Eigenvalues --- 0.19787 0.24715 0.25085 0.26580 0.29261 Eigenvalues --- 0.32726 0.34183 0.36105 0.38571 0.39738 Eigenvalues --- 0.39990 0.40051 0.40181 0.40558 0.40726 Eigenvalues --- 0.41093 0.43515 0.44815 0.45660 0.53834 Eigenvalues --- 0.57199 1.10065 1.12989 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R1 R7 1 0.60945 0.59563 -0.21648 -0.14152 -0.14071 R2 D66 D58 D60 D6 1 0.13968 -0.08714 0.08399 -0.08171 -0.08032 RFO step: Lambda0=4.372820293D-04 Lambda=-1.38131680D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10124827 RMS(Int)= 0.00494328 Iteration 2 RMS(Cart)= 0.00653880 RMS(Int)= 0.00131096 Iteration 3 RMS(Cart)= 0.00002594 RMS(Int)= 0.00131087 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68230 -0.02518 0.00000 -0.11336 -0.11261 2.56969 R2 2.64282 0.00204 0.00000 -0.00520 -0.00392 2.63890 R3 2.07726 -0.00054 0.00000 0.00314 0.00314 2.08040 R4 4.02426 0.01002 0.00000 -0.03039 -0.02950 3.99476 R5 2.07989 0.00036 0.00000 0.00600 0.00600 2.08589 R6 2.81056 0.00407 0.00000 0.01185 0.01200 2.82256 R7 2.62697 -0.00330 0.00000 0.00425 0.00473 2.63170 R8 4.18508 0.00290 0.00000 0.02303 0.02155 4.20663 R9 2.08199 -0.00004 0.00000 -0.00125 -0.00125 2.08073 R10 2.82343 -0.00216 0.00000 -0.00480 -0.00513 2.81830 R11 2.07923 0.00011 0.00000 -0.00037 -0.00037 2.07886 R12 2.06009 0.00299 0.00000 0.00587 0.00587 2.06596 R13 2.62490 0.01259 0.00000 0.08054 0.07849 2.70339 R14 2.79908 0.00496 0.00000 0.00232 0.00229 2.80138 R15 2.06548 0.00093 0.00000 -0.00300 -0.00300 2.06248 R16 2.82952 -0.00472 0.00000 -0.02384 -0.02422 2.80530 R17 2.12546 0.00049 0.00000 0.00028 0.00028 2.12574 R18 2.12363 0.00018 0.00000 0.00290 0.00290 2.12653 R19 2.86989 0.00373 0.00000 0.01216 0.01179 2.88168 R20 2.11554 0.00057 0.00000 0.00168 0.00168 2.11722 R21 2.12999 0.00010 0.00000 0.00020 0.00020 2.13019 R22 4.34296 -0.00097 0.00000 0.00611 0.00526 4.34822 R23 2.67785 0.00076 0.00000 0.01990 0.02153 2.69939 R24 2.30479 -0.00174 0.00000 0.00574 0.00574 2.31053 R25 2.66734 -0.00135 0.00000 0.02219 0.02355 2.69088 R26 2.30430 0.00242 0.00000 0.00728 0.00728 2.31158 A1 2.05550 0.00412 0.00000 0.01926 0.01789 2.07339 A2 2.10944 -0.00265 0.00000 -0.00940 -0.00886 2.10058 A3 2.10697 -0.00142 0.00000 -0.01056 -0.00993 2.09705 A4 1.73745 0.00169 0.00000 0.02548 0.02298 1.76043 A5 2.09799 -0.00136 0.00000 -0.04169 -0.04094 2.05705 A6 2.04860 -0.00083 0.00000 0.01955 0.01816 2.06676 A7 1.70896 -0.00059 0.00000 -0.03261 -0.03157 1.67739 A8 1.64057 0.00029 0.00000 0.03543 0.03497 1.67554 A9 2.05581 0.00163 0.00000 0.01148 0.01205 2.06786 A10 1.58622 -0.00050 0.00000 0.00188 0.00146 1.58769 A11 2.10280 0.00194 0.00000 -0.00056 -0.00001 2.10279 A12 2.12613 -0.00235 0.00000 -0.01655 -0.01761 2.10852 A13 1.76857 -0.00221 0.00000 -0.02950 -0.02748 1.74109 A14 1.64248 0.00294 0.00000 0.02427 0.02222 1.66470 A15 2.00923 0.00028 0.00000 0.01756 0.01827 2.02751 A16 2.06456 0.00061 0.00000 -0.00289 -0.00442 2.06014 A17 2.10142 -0.00030 0.00000 0.00227 0.00275 2.10417 A18 2.10725 -0.00028 0.00000 0.00234 0.00321 2.11046 A19 1.58055 0.00151 0.00000 -0.04442 -0.04521 1.53533 A20 1.90381 -0.00367 0.00000 -0.02975 -0.03402 1.86979 A21 1.60942 0.00287 0.00000 0.11607 0.11879 1.72821 A22 2.18006 0.00143 0.00000 -0.00873 -0.00895 2.17111 A23 2.13411 0.00090 0.00000 0.01960 0.02009 2.15420 A24 1.88895 -0.00260 0.00000 -0.02183 -0.02222 1.86673 A25 1.78665 -0.00056 0.00000 0.05337 0.04877 1.83542 A26 1.46495 -0.00005 0.00000 -0.01948 -0.01820 1.44674 A27 1.97485 0.00102 0.00000 -0.08336 -0.08051 1.89434 A28 2.20685 0.00260 0.00000 0.01243 0.01283 2.21968 A29 1.87084 -0.00249 0.00000 -0.00531 -0.00477 1.86607 A30 2.07618 0.00005 0.00000 0.01820 0.01631 2.09249 A31 1.90171 -0.00008 0.00000 0.00240 0.00330 1.90501 A32 1.89941 0.00091 0.00000 -0.00715 -0.00630 1.89311 A33 1.98637 -0.00246 0.00000 0.00491 0.00158 1.98796 A34 1.85390 -0.00043 0.00000 -0.00812 -0.00853 1.84537 A35 1.90263 0.00265 0.00000 0.01941 0.01984 1.92247 A36 1.91514 -0.00047 0.00000 -0.01231 -0.01086 1.90428 A37 1.94841 0.00065 0.00000 0.00945 0.00637 1.95478 A38 1.95104 -0.00022 0.00000 -0.00420 -0.00331 1.94774 A39 1.86043 0.00027 0.00000 -0.00143 -0.00050 1.85993 A40 1.92357 0.00030 0.00000 0.00132 0.00221 1.92578 A41 1.90814 -0.00084 0.00000 -0.00038 0.00055 1.90869 A42 1.86906 -0.00024 0.00000 -0.00545 -0.00593 1.86313 A43 1.25873 0.00465 0.00000 0.01303 0.01233 1.27105 A44 1.87925 0.00450 0.00000 0.02420 0.02244 1.90169 A45 2.41178 -0.00811 0.00000 -0.03487 -0.03435 2.37743 A46 2.61200 0.00349 0.00000 0.02139 0.02152 2.63352 A47 1.99105 0.00362 0.00000 0.01223 0.01292 2.00396 A48 1.26111 0.00043 0.00000 0.01126 0.01125 1.27236 A49 1.88485 0.00087 0.00000 0.01921 0.01707 1.90192 A50 2.36535 -0.00054 0.00000 -0.04032 -0.03982 2.32553 A51 2.65667 0.00011 0.00000 0.02858 0.02720 2.68386 A52 2.03299 -0.00034 0.00000 0.02114 0.02243 2.05542 D1 -1.11163 -0.00085 0.00000 -0.01706 -0.01585 -1.12748 D2 -2.94496 -0.00078 0.00000 0.01945 0.02078 -2.92418 D3 0.62666 0.00020 0.00000 0.04303 0.04349 0.67015 D4 1.87035 -0.00059 0.00000 -0.02298 -0.02294 1.84741 D5 0.03702 -0.00052 0.00000 0.01354 0.01369 0.05071 D6 -2.67454 0.00046 0.00000 0.03711 0.03640 -2.63814 D7 0.05370 -0.00008 0.00000 -0.07788 -0.07890 -0.02520 D8 3.04527 0.00011 0.00000 -0.06483 -0.06662 2.97865 D9 -2.92852 -0.00022 0.00000 -0.07209 -0.07192 -3.00044 D10 0.06305 -0.00003 0.00000 -0.05903 -0.05964 0.00342 D11 2.82523 0.00224 0.00000 0.11225 0.11311 2.93834 D12 0.59972 0.00103 0.00000 0.14976 0.14840 0.74812 D13 -1.32289 0.00333 0.00000 0.13374 0.13419 -1.18871 D14 -1.31853 0.00110 0.00000 0.06601 0.06704 -1.25149 D15 2.73914 -0.00011 0.00000 0.10353 0.10233 2.84148 D16 0.81653 0.00219 0.00000 0.08751 0.08812 0.90465 D17 0.75472 0.00274 0.00000 0.07963 0.08065 0.83537 D18 -1.47079 0.00152 0.00000 0.11715 0.11594 -1.35485 D19 2.88977 0.00382 0.00000 0.10113 0.10173 2.99150 D20 -0.82700 -0.00054 0.00000 0.07768 0.07812 -0.74889 D21 -2.99076 -0.00126 0.00000 0.07201 0.07292 -2.91784 D22 1.25560 -0.00102 0.00000 0.08167 0.08209 1.33769 D23 0.96914 0.00139 0.00000 0.12989 0.12863 1.09778 D24 -1.19462 0.00067 0.00000 0.12423 0.12344 -1.07118 D25 3.05174 0.00091 0.00000 0.13388 0.13261 -3.09884 D26 2.73405 0.00116 0.00000 0.11412 0.11423 2.84828 D27 0.57029 0.00043 0.00000 0.10845 0.10903 0.67932 D28 -1.46653 0.00068 0.00000 0.11811 0.11820 -1.34834 D29 1.15958 0.00255 0.00000 0.03010 0.02677 1.18635 D30 -1.83147 0.00236 0.00000 0.01700 0.01448 -1.81699 D31 2.96976 -0.00003 0.00000 -0.00340 -0.00450 2.96527 D32 -0.02129 -0.00022 0.00000 -0.01650 -0.01678 -0.03807 D33 -0.50523 -0.00044 0.00000 0.00154 0.00123 -0.50400 D34 2.78690 -0.00063 0.00000 -0.01156 -0.01106 2.77584 D35 -1.39038 0.00458 0.00000 0.13268 0.13471 -1.25567 D36 2.69310 0.00194 0.00000 0.12222 0.12368 2.81678 D37 0.61699 0.00179 0.00000 0.12029 0.11934 0.73633 D38 2.77458 0.00301 0.00000 0.13693 0.13802 2.91260 D39 0.57487 0.00037 0.00000 0.12648 0.12699 0.70186 D40 -1.50124 0.00022 0.00000 0.12455 0.12265 -1.37859 D41 0.73873 0.00236 0.00000 0.11776 0.11871 0.85743 D42 -1.46098 -0.00028 0.00000 0.10731 0.10768 -1.35330 D43 2.74610 -0.00043 0.00000 0.10538 0.10333 2.84943 D44 2.38453 0.00061 0.00000 0.14098 0.13991 2.52444 D45 -1.88425 0.00055 0.00000 0.12875 0.12817 -1.75608 D46 0.25736 -0.00107 0.00000 0.11091 0.11064 0.36800 D47 0.75094 -0.00038 0.00000 0.12540 0.12672 0.87765 D48 2.76534 -0.00044 0.00000 0.11318 0.11497 2.88032 D49 -1.37623 -0.00206 0.00000 0.09533 0.09745 -1.27879 D50 -1.07382 0.00056 0.00000 0.14285 0.14249 -0.93133 D51 0.94058 0.00050 0.00000 0.13062 0.13075 1.07133 D52 3.08219 -0.00112 0.00000 0.11277 0.11322 -3.08777 D53 0.43834 -0.00100 0.00000 -0.14802 -0.14813 0.29021 D54 2.03660 -0.00085 0.00000 -0.12996 -0.13095 1.90564 D55 -1.64357 -0.00082 0.00000 -0.07709 -0.07787 -1.72144 D56 -1.38922 -0.00080 0.00000 -0.05988 -0.05819 -1.44741 D57 0.20903 -0.00065 0.00000 -0.04182 -0.04102 0.16802 D58 2.81205 -0.00062 0.00000 0.01105 0.01207 2.82412 D59 2.16672 -0.00023 0.00000 -0.03754 -0.03702 2.12970 D60 -2.51821 -0.00009 0.00000 -0.01948 -0.01985 -2.53805 D61 0.08481 -0.00006 0.00000 0.03339 0.03324 0.11805 D62 1.88062 -0.00321 0.00000 -0.01385 -0.01748 1.86314 D63 1.87292 -0.00293 0.00000 -0.07860 -0.08107 1.79185 D64 -1.26999 -0.00267 0.00000 -0.05002 -0.05104 -1.32103 D65 -2.79581 0.00044 0.00000 0.00826 0.00836 -2.78745 D66 -2.80352 0.00073 0.00000 -0.05649 -0.05523 -2.85874 D67 0.33676 0.00099 0.00000 -0.02792 -0.02520 0.31156 D68 -0.05538 0.00008 0.00000 -0.02112 -0.02074 -0.07613 D69 -0.06309 0.00037 0.00000 -0.08587 -0.08433 -0.14742 D70 3.07719 0.00063 0.00000 -0.05730 -0.05430 3.02288 D71 -2.01091 0.00158 0.00000 -0.04020 -0.03691 -2.04782 D72 -2.03456 0.00113 0.00000 0.01027 0.01206 -2.02250 D73 1.16344 0.00060 0.00000 -0.03067 -0.02805 1.13539 D74 -0.05451 -0.00004 0.00000 -0.02156 -0.02152 -0.07604 D75 -0.07816 -0.00049 0.00000 0.02891 0.02745 -0.05071 D76 3.11983 -0.00102 0.00000 -0.01204 -0.01266 3.10717 D77 2.59602 0.00100 0.00000 0.02527 0.02632 2.62234 D78 2.57237 0.00055 0.00000 0.07575 0.07529 2.64766 D79 -0.51282 0.00002 0.00000 0.03480 0.03518 -0.47764 D80 0.37784 -0.00050 0.00000 -0.15242 -0.15240 0.22545 D81 2.55699 -0.00008 0.00000 -0.15005 -0.15040 2.40659 D82 -1.67628 -0.00069 0.00000 -0.15613 -0.15600 -1.83228 D83 -1.74882 -0.00067 0.00000 -0.17309 -0.17268 -1.92150 D84 0.43033 -0.00025 0.00000 -0.17072 -0.17068 0.25965 D85 2.48024 -0.00086 0.00000 -0.17680 -0.17628 2.30396 D86 2.51080 -0.00139 0.00000 -0.16748 -0.16747 2.34333 D87 -1.59324 -0.00097 0.00000 -0.16511 -0.16547 -1.75871 D88 0.45668 -0.00158 0.00000 -0.17119 -0.17107 0.28560 D89 0.05127 0.00022 0.00000 0.02171 0.02217 0.07344 D90 -3.07676 -0.00059 0.00000 0.07738 0.07884 -2.99792 D91 -3.13356 0.00087 0.00000 0.00587 0.00620 -3.12736 D92 0.02160 0.00006 0.00000 0.06153 0.06287 0.08446 Item Value Threshold Converged? Maximum Force 0.025179 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.411437 0.001800 NO RMS Displacement 0.100651 0.001200 NO Predicted change in Energy=-1.229420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208980 0.318097 -0.839195 2 6 0 -2.139596 -0.075787 -0.097311 3 6 0 -2.721270 2.565995 -0.185878 4 6 0 -3.514608 1.678889 -0.909128 5 1 0 -3.724463 -0.398925 -1.496565 6 1 0 -4.272711 2.046250 -1.616601 7 6 0 -0.557016 0.828470 -1.168054 8 1 0 0.097634 0.589589 -0.325683 9 6 0 -0.982027 2.150527 -1.511673 10 1 0 -0.613936 3.090421 -1.096580 11 1 0 -2.816703 3.652304 -0.338173 12 1 0 -1.783659 -1.113862 -0.216045 13 6 0 -2.044767 2.135061 1.071443 14 1 0 -1.045042 2.645312 1.146108 15 1 0 -2.645102 2.510655 1.945998 16 6 0 -1.874191 0.624747 1.194881 17 1 0 -0.857225 0.379189 1.595805 18 1 0 -2.621617 0.223712 1.937321 19 6 0 -1.460696 2.099103 -2.915941 20 6 0 -0.621866 0.017692 -2.407415 21 8 0 -1.260523 0.780103 -3.426480 22 8 0 -0.272180 -1.121708 -2.682713 23 8 0 -1.951817 2.887953 -3.710585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359823 0.000000 3 C 2.391177 2.706511 0.000000 4 C 1.396443 2.372466 1.392635 0.000000 5 H 1.100900 2.138723 3.393384 2.169432 0.000000 6 H 2.173108 3.370677 2.173493 1.100087 2.508758 7 C 2.720578 2.113938 2.944089 3.088302 3.412791 8 H 3.357245 2.345225 3.445569 3.817758 4.117833 9 C 2.961307 2.880427 2.226053 2.645651 3.744448 10 H 3.806084 3.653910 2.354837 3.231324 4.691578 11 H 3.394383 3.796729 1.101076 2.169660 4.310262 12 H 2.114324 1.103807 3.797549 3.357977 2.432610 13 C 2.882235 2.502564 1.491380 2.508223 3.979589 14 H 3.746996 3.185674 2.142479 3.355104 4.840496 15 H 3.589230 3.334716 2.133954 3.098326 4.634860 16 C 2.452174 1.493636 2.528335 2.868630 3.422761 17 H 3.385809 2.172123 3.381002 3.876286 4.288271 18 H 2.839532 2.112290 3.162941 3.319223 3.659989 19 C 3.246745 3.624325 3.043071 2.902143 3.657788 20 C 3.040183 2.765651 3.979519 3.656829 3.260265 21 O 3.271693 3.548054 3.978026 3.496538 3.344500 22 O 3.754516 3.356412 5.082458 4.637056 3.721239 23 O 4.053332 4.677047 3.622054 3.428165 4.341397 6 7 8 9 10 6 H 0.000000 7 C 3.935807 0.000000 8 H 4.784166 1.093261 0.000000 9 C 3.294008 1.430574 2.238027 0.000000 10 H 3.840228 2.263796 2.711969 1.091419 0.000000 11 H 2.516694 3.710650 4.227734 2.645462 2.396471 12 H 4.259489 2.486691 2.540281 3.602430 4.451920 13 C 3.492449 2.989302 2.988365 2.793231 2.767727 14 H 4.290604 2.982353 2.774504 2.704178 2.326719 15 H 3.944223 4.109401 4.046434 3.853699 3.703923 16 C 3.959545 2.712917 2.490270 3.232551 3.594243 17 H 4.976363 2.816185 2.155954 3.579054 3.828695 18 H 4.321819 3.777786 3.556596 4.277432 4.631777 19 C 3.098146 2.342275 3.378825 1.484500 2.238256 20 C 4.250777 1.482425 2.275600 2.341165 3.340661 21 O 3.735247 2.365956 3.390550 2.371099 3.344261 22 O 5.213138 2.485663 2.936135 3.547216 4.513829 23 O 3.237250 3.556880 4.576055 2.513862 2.943457 11 12 13 14 15 11 H 0.000000 12 H 4.878364 0.000000 13 C 2.210187 3.504469 0.000000 14 H 2.521092 4.066006 1.124892 0.000000 15 H 2.559345 4.307394 1.125309 1.793920 0.000000 16 C 3.522028 2.240909 1.524919 2.184616 2.171435 17 H 4.277044 2.523941 2.183643 2.317934 2.803977 18 H 4.119608 2.669880 2.176179 2.995957 2.287081 19 C 3.300920 4.209144 4.030095 4.119630 5.021021 20 C 4.723290 2.726221 4.313971 4.439706 5.409303 21 O 4.495428 3.763997 4.762589 4.943075 5.811660 22 O 5.895986 2.892937 5.276580 5.426566 6.344272 23 O 3.564467 5.315507 4.841825 4.946572 5.711386 16 17 18 19 20 16 C 0.000000 17 H 1.120383 0.000000 18 H 1.127250 1.803853 0.000000 19 C 4.386748 4.866018 5.330946 0.000000 20 C 3.861783 4.026393 4.787293 2.300979 0.000000 21 O 4.664515 5.054377 5.561700 1.428453 1.423954 22 O 4.544478 4.571727 5.354878 3.441016 1.223235 23 O 5.402936 5.970745 6.280577 1.222678 3.421317 21 22 23 21 O 0.000000 22 O 2.268678 0.000000 23 O 2.236433 4.467111 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 0.818525 -0.329213 1.522419 2 6 0 1.113524 -1.257425 0.573463 3 6 0 1.563884 1.346322 -0.012100 4 6 0 1.029698 1.020273 1.231994 5 1 0 0.277621 -0.620161 2.436068 6 1 0 0.662039 1.802950 1.912021 7 6 0 -0.287173 -0.752267 -0.927070 8 1 0 0.257237 -1.415960 -1.604085 9 6 0 -0.298423 0.674563 -1.029874 10 1 0 0.092636 1.279856 -1.849562 11 1 0 1.593722 2.393857 -0.349957 12 1 0 0.751277 -2.288278 0.730013 13 6 0 2.464751 0.398188 -0.728827 14 1 0 2.275298 0.474002 -1.835056 15 1 0 3.528200 0.733682 -0.577696 16 6 0 2.328232 -1.049814 -0.270533 17 1 0 2.340329 -1.740289 -1.152778 18 1 0 3.214838 -1.324484 0.369137 19 6 0 -1.464125 1.154953 -0.246227 20 6 0 -1.532106 -1.144919 -0.224541 21 8 0 -2.179064 0.027034 0.260863 22 8 0 -2.052110 -2.225096 0.018599 23 8 0 -1.945566 2.240670 0.044246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594470 0.8378015 0.6347811 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0533008532 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) = -0.442023944416E-01 A.U. after 16 cycles Convg = 0.4229D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030544931 0.006021291 -0.024713162 2 6 0.024294346 -0.019920919 0.024649048 3 6 -0.004138851 -0.006073347 -0.003786364 4 6 -0.001916054 0.010338634 0.005150097 5 1 -0.001007225 0.000527630 -0.002652260 6 1 0.000340985 0.000201273 -0.000458631 7 6 -0.004144088 0.032219938 -0.007163360 8 1 0.004352824 -0.000711274 -0.004282380 9 6 0.008928731 -0.019234103 0.005987059 10 1 0.000730122 -0.000803389 0.001330546 11 1 0.000281647 -0.000058604 -0.000442807 12 1 0.002817738 -0.001213466 0.005194846 13 6 0.002714444 0.001601566 -0.000187053 14 1 -0.000007768 -0.001088627 -0.000346522 15 1 -0.001268237 -0.000362397 -0.000813370 16 6 -0.000516272 0.002068767 -0.000627418 17 1 0.000066572 0.000106713 -0.000621058 18 1 0.001042373 0.000772013 0.000469017 19 6 0.000035453 -0.012486643 -0.008840194 20 6 -0.011297389 0.000646828 -0.006649635 21 8 0.009831644 0.002537628 0.015493076 22 8 -0.003391315 0.008269650 -0.002777536 23 8 0.002795249 -0.003359163 0.006088061 ------------------------------------------------------------------- Cartesian Forces: Max 0.032219938 RMS 0.009303617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038763077 RMS 0.004251050 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. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13698 -0.00701 -0.00368 0.00470 0.00779 Eigenvalues --- 0.01021 0.01207 0.01383 0.01408 0.01562 Eigenvalues --- 0.01711 0.02150 0.02287 0.02439 0.02717 Eigenvalues --- 0.02849 0.03014 0.03118 0.03399 0.03511 Eigenvalues --- 0.03734 0.03755 0.03862 0.04196 0.04384 Eigenvalues --- 0.04873 0.05700 0.06605 0.07345 0.07479 Eigenvalues --- 0.07886 0.08226 0.08898 0.09283 0.09523 Eigenvalues --- 0.09908 0.12149 0.12404 0.14995 0.16499 Eigenvalues --- 0.19800 0.24209 0.25024 0.27159 0.29361 Eigenvalues --- 0.32806 0.34249 0.36458 0.38851 0.39749 Eigenvalues --- 0.40019 0.40050 0.40182 0.40559 0.40735 Eigenvalues --- 0.41132 0.44065 0.45153 0.45621 0.54137 Eigenvalues --- 0.57164 1.09842 1.13039 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R1 R7 1 -0.61450 -0.59349 0.21196 0.14693 0.14379 R2 D66 D58 D78 D60 1 -0.13757 0.09272 -0.08500 -0.08281 0.07948 RFO step: Lambda0=1.248949625D-04 Lambda=-1.73022996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.07669197 RMS(Int)= 0.00281672 Iteration 2 RMS(Cart)= 0.00346966 RMS(Int)= 0.00088529 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00088528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56969 0.03876 0.00000 0.10505 0.10590 2.67559 R2 2.63890 0.00293 0.00000 0.00832 0.00983 2.64873 R3 2.08040 0.00171 0.00000 -0.00217 -0.00217 2.07823 R4 3.99476 0.00792 0.00000 0.15808 0.15776 4.15252 R5 2.08589 0.00149 0.00000 -0.00304 -0.00304 2.08285 R6 2.82256 -0.00068 0.00000 -0.01682 -0.01666 2.80590 R7 2.63170 -0.00252 0.00000 -0.01109 -0.01052 2.62118 R8 4.20663 0.00221 0.00000 -0.05288 -0.05330 4.15333 R9 2.08073 -0.00002 0.00000 0.00173 0.00173 2.08246 R10 2.81830 0.00070 0.00000 -0.01004 -0.01046 2.80784 R11 2.07886 0.00013 0.00000 0.00105 0.00105 2.07991 R12 2.06596 -0.00054 0.00000 -0.00088 -0.00088 2.06508 R13 2.70339 -0.01775 0.00000 -0.05208 -0.05337 2.65002 R14 2.80138 0.00166 0.00000 0.01874 0.01891 2.82029 R15 2.06248 0.00006 0.00000 -0.00075 -0.00075 2.06173 R16 2.80530 -0.00108 0.00000 0.00566 0.00544 2.81074 R17 2.12574 -0.00052 0.00000 -0.00259 -0.00259 2.12315 R18 2.12653 -0.00008 0.00000 0.00170 0.00170 2.12823 R19 2.88168 -0.00053 0.00000 -0.00549 -0.00580 2.87588 R20 2.11722 -0.00019 0.00000 0.00209 0.00209 2.11930 R21 2.13019 -0.00066 0.00000 -0.00026 -0.00026 2.12993 R22 4.34822 -0.01028 0.00000 0.01324 0.01276 4.36098 R23 2.69939 -0.00955 0.00000 0.00539 0.00590 2.70529 R24 2.31053 -0.00725 0.00000 -0.00799 -0.00799 2.30254 R25 2.69088 -0.01422 0.00000 -0.05286 -0.05241 2.63848 R26 2.31158 -0.00805 0.00000 -0.00406 -0.00406 2.30752 A1 2.07339 -0.00809 0.00000 -0.02248 -0.02284 2.05055 A2 2.10058 0.00591 0.00000 0.01102 0.01121 2.11179 A3 2.09705 0.00202 0.00000 0.01011 0.01019 2.10724 A4 1.76043 -0.00261 0.00000 -0.01053 -0.01158 1.74885 A5 2.05705 0.00259 0.00000 0.03714 0.03740 2.09445 A6 2.06676 -0.00058 0.00000 0.00045 -0.00003 2.06673 A7 1.67739 0.00274 0.00000 0.04664 0.04705 1.72444 A8 1.67554 -0.00180 0.00000 -0.03982 -0.04062 1.63491 A9 2.06786 -0.00128 0.00000 -0.03659 -0.03626 2.03160 A10 1.58769 0.00402 0.00000 0.08692 0.08557 1.67326 A11 2.10279 -0.00379 0.00000 -0.00890 -0.00814 2.09464 A12 2.10852 0.00447 0.00000 0.00930 0.00949 2.11800 A13 1.74109 0.00063 0.00000 -0.02625 -0.02556 1.71554 A14 1.66470 -0.00462 0.00000 -0.04084 -0.04131 1.62339 A15 2.02751 -0.00066 0.00000 -0.00733 -0.00842 2.01909 A16 2.06014 0.00198 0.00000 0.00876 0.00811 2.06825 A17 2.10417 -0.00091 0.00000 -0.00654 -0.00628 2.09789 A18 2.11046 -0.00120 0.00000 -0.00368 -0.00340 2.10706 A19 1.53533 0.00032 0.00000 0.02404 0.02502 1.56035 A20 1.86979 0.00237 0.00000 -0.00286 -0.00653 1.86326 A21 1.72821 -0.00308 0.00000 0.01076 0.01344 1.74165 A22 2.17111 -0.00075 0.00000 0.01901 0.01949 2.19060 A23 2.15420 -0.00092 0.00000 -0.04275 -0.04318 2.11102 A24 1.86673 0.00171 0.00000 0.00658 0.00598 1.87270 A25 1.83542 0.00350 0.00000 0.04260 0.04005 1.87547 A26 1.44674 0.00051 0.00000 0.03364 0.03597 1.48271 A27 1.89434 -0.00431 0.00000 -0.10442 -0.10278 1.79156 A28 2.21968 -0.00210 0.00000 -0.02358 -0.02445 2.19523 A29 1.86607 0.00109 0.00000 0.01653 0.01728 1.88335 A30 2.09249 0.00084 0.00000 0.01443 0.01453 2.10702 A31 1.90501 -0.00041 0.00000 0.00785 0.00811 1.91312 A32 1.89311 -0.00194 0.00000 -0.01263 -0.01257 1.88054 A33 1.98796 0.00342 0.00000 0.00027 -0.00038 1.98757 A34 1.84537 0.00112 0.00000 0.01240 0.01236 1.85774 A35 1.92247 -0.00239 0.00000 0.00141 0.00116 1.92363 A36 1.90428 0.00005 0.00000 -0.00863 -0.00811 1.89617 A37 1.95478 -0.00092 0.00000 0.02122 0.02084 1.97562 A38 1.94774 -0.00031 0.00000 -0.01167 -0.01152 1.93622 A39 1.85993 0.00136 0.00000 0.00026 0.00032 1.86026 A40 1.92578 -0.00004 0.00000 -0.00998 -0.01022 1.91556 A41 1.90869 0.00023 0.00000 -0.00152 -0.00108 1.90761 A42 1.86313 -0.00022 0.00000 0.00129 0.00121 1.86434 A43 1.27105 -0.00054 0.00000 -0.01061 -0.01106 1.26000 A44 1.90169 -0.00395 0.00000 -0.03355 -0.03432 1.86737 A45 2.37743 0.00009 0.00000 0.03124 0.03116 2.40859 A46 2.63352 0.00045 0.00000 -0.02156 -0.02118 2.61234 A47 2.00396 0.00385 0.00000 0.00176 0.00180 2.00576 A48 1.27236 -0.00212 0.00000 -0.01015 -0.01006 1.26230 A49 1.90192 -0.00415 0.00000 -0.01437 -0.01531 1.88660 A50 2.32553 0.00577 0.00000 -0.00073 -0.00087 2.32466 A51 2.68386 -0.00372 0.00000 0.00995 0.00993 2.69379 A52 2.05542 -0.00156 0.00000 0.01623 0.01630 2.07172 D1 -1.12748 0.00244 0.00000 0.02193 0.02319 -1.10429 D2 -2.92418 -0.00007 0.00000 -0.03852 -0.03831 -2.96250 D3 0.67015 -0.00145 0.00000 -0.03130 -0.03141 0.63874 D4 1.84741 0.00154 0.00000 0.01367 0.01465 1.86206 D5 0.05071 -0.00096 0.00000 -0.04679 -0.04686 0.00385 D6 -2.63814 -0.00234 0.00000 -0.03957 -0.03996 -2.67810 D7 -0.02520 0.00070 0.00000 0.00651 0.00672 -0.01849 D8 2.97865 -0.00046 0.00000 -0.00562 -0.00581 2.97285 D9 -3.00044 0.00121 0.00000 0.01466 0.01513 -2.98531 D10 0.00342 0.00005 0.00000 0.00254 0.00260 0.00602 D11 2.93834 -0.00005 0.00000 0.12341 0.12270 3.06105 D12 0.74812 0.00022 0.00000 0.09525 0.09421 0.84234 D13 -1.18871 -0.00111 0.00000 0.08472 0.08439 -1.10431 D14 -1.25149 0.00282 0.00000 0.17295 0.17297 -1.07852 D15 2.84148 0.00309 0.00000 0.14479 0.14448 2.98596 D16 0.90465 0.00175 0.00000 0.13426 0.13466 1.03930 D17 0.83537 0.00169 0.00000 0.13675 0.13585 0.97122 D18 -1.35485 0.00195 0.00000 0.10859 0.10736 -1.24749 D19 2.99150 0.00062 0.00000 0.09806 0.09754 3.08904 D20 -0.74889 0.00140 0.00000 0.05814 0.05789 -0.69100 D21 -2.91784 0.00239 0.00000 0.06413 0.06452 -2.85332 D22 1.33769 0.00203 0.00000 0.06857 0.06891 1.40659 D23 1.09778 -0.00286 0.00000 0.02239 0.02081 1.11859 D24 -1.07118 -0.00188 0.00000 0.02837 0.02744 -1.04374 D25 -3.09884 -0.00224 0.00000 0.03281 0.03183 -3.06701 D26 2.84828 -0.00099 0.00000 0.04607 0.04562 2.89390 D27 0.67932 -0.00001 0.00000 0.05206 0.05225 0.73157 D28 -1.34834 -0.00037 0.00000 0.05650 0.05664 -1.29170 D29 1.18635 -0.00272 0.00000 -0.01726 -0.01781 1.16853 D30 -1.81699 -0.00157 0.00000 -0.00486 -0.00499 -1.82198 D31 2.96527 -0.00009 0.00000 0.00340 0.00291 2.96817 D32 -0.03807 0.00106 0.00000 0.01579 0.01573 -0.02234 D33 -0.50400 -0.00014 0.00000 -0.02278 -0.02312 -0.52712 D34 2.77584 0.00100 0.00000 -0.01038 -0.01029 2.76555 D35 -1.25567 -0.00456 0.00000 0.10000 0.10229 -1.15338 D36 2.81678 -0.00267 0.00000 0.11423 0.11429 2.93108 D37 0.73633 -0.00353 0.00000 0.09307 0.09362 0.82995 D38 2.91260 -0.00162 0.00000 0.09398 0.09587 3.00847 D39 0.70186 0.00027 0.00000 0.10822 0.10787 0.80973 D40 -1.37859 -0.00058 0.00000 0.08706 0.08720 -1.29140 D41 0.85743 0.00007 0.00000 0.11668 0.11763 0.97506 D42 -1.35330 0.00196 0.00000 0.13092 0.12963 -1.22367 D43 2.84943 0.00111 0.00000 0.10976 0.10895 2.95838 D44 2.52444 0.00134 0.00000 0.06848 0.06784 2.59228 D45 -1.75608 0.00142 0.00000 0.08052 0.07992 -1.67615 D46 0.36800 0.00235 0.00000 0.06046 0.06037 0.42837 D47 0.87765 -0.00120 0.00000 -0.01004 -0.00877 0.86888 D48 2.88032 -0.00113 0.00000 0.00200 0.00331 2.88363 D49 -1.27879 -0.00020 0.00000 -0.01805 -0.01624 -1.29503 D50 -0.93133 0.00067 0.00000 0.04292 0.04274 -0.88859 D51 1.07133 0.00074 0.00000 0.05496 0.05483 1.12616 D52 -3.08777 0.00167 0.00000 0.03490 0.03527 -3.05250 D53 0.29021 -0.00220 0.00000 -0.12424 -0.12502 0.16519 D54 1.90564 0.00053 0.00000 -0.05512 -0.05647 1.84917 D55 -1.72144 0.00059 0.00000 -0.03280 -0.03411 -1.75556 D56 -1.44741 -0.00406 0.00000 -0.16114 -0.16105 -1.60846 D57 0.16802 -0.00134 0.00000 -0.09202 -0.09250 0.07552 D58 2.82412 -0.00127 0.00000 -0.06970 -0.07014 2.75398 D59 2.12970 -0.00401 0.00000 -0.11067 -0.11018 2.01952 D60 -2.53805 -0.00128 0.00000 -0.04155 -0.04163 -2.57968 D61 0.11805 -0.00122 0.00000 -0.01923 -0.01927 0.09877 D62 1.86314 0.00248 0.00000 0.01556 0.01258 1.87573 D63 1.79185 0.00379 0.00000 0.05319 0.05173 1.84359 D64 -1.32103 0.00118 0.00000 0.00211 0.00022 -1.32081 D65 -2.78745 0.00062 0.00000 0.04344 0.04204 -2.74542 D66 -2.85874 0.00193 0.00000 0.08107 0.08119 -2.77756 D67 0.31156 -0.00068 0.00000 0.02999 0.02967 0.34123 D68 -0.07613 0.00061 0.00000 0.01259 0.01261 -0.06352 D69 -0.14742 0.00192 0.00000 0.05022 0.05176 -0.09566 D70 3.02288 -0.00069 0.00000 -0.00087 0.00025 3.02313 D71 -2.04782 -0.00196 0.00000 0.00393 0.00629 -2.04154 D72 -2.02250 -0.00245 0.00000 -0.02518 -0.02371 -2.04621 D73 1.13539 -0.00196 0.00000 0.02204 0.02443 1.15982 D74 -0.07604 0.00058 0.00000 0.01198 0.01204 -0.06400 D75 -0.05071 0.00010 0.00000 -0.01713 -0.01796 -0.06867 D76 3.10717 0.00059 0.00000 0.03009 0.03018 3.13736 D77 2.62234 -0.00034 0.00000 0.01963 0.02002 2.64235 D78 2.64766 -0.00083 0.00000 -0.00948 -0.00998 2.63768 D79 -0.47764 -0.00034 0.00000 0.03774 0.03816 -0.43948 D80 0.22545 0.00092 0.00000 -0.06090 -0.06080 0.16465 D81 2.40659 -0.00020 0.00000 -0.06805 -0.06835 2.33824 D82 -1.83228 -0.00035 0.00000 -0.07322 -0.07345 -1.90573 D83 -1.92150 0.00082 0.00000 -0.07249 -0.07208 -1.99358 D84 0.25965 -0.00030 0.00000 -0.07964 -0.07964 0.18001 D85 2.30396 -0.00046 0.00000 -0.08481 -0.08473 2.21923 D86 2.34333 0.00077 0.00000 -0.08326 -0.08294 2.26039 D87 -1.75871 -0.00034 0.00000 -0.09041 -0.09049 -1.84921 D88 0.28560 -0.00050 0.00000 -0.09558 -0.09559 0.19001 D89 0.07344 -0.00107 0.00000 -0.01362 -0.01340 0.06005 D90 -2.99792 0.00017 0.00000 0.01007 0.00898 -2.98894 D91 -3.12736 -0.00112 0.00000 -0.03517 -0.03342 3.12241 D92 0.08446 0.00012 0.00000 -0.01148 -0.01104 0.07342 Item Value Threshold Converged? Maximum Force 0.038763 0.000450 NO RMS Force 0.004251 0.000300 NO Maximum Displacement 0.317696 0.001800 NO RMS Displacement 0.076844 0.001200 NO Predicted change in Energy=-1.248855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.271471 0.259058 -0.818719 2 6 0 -2.157260 -0.121169 -0.032191 3 6 0 -2.729674 2.525571 -0.258858 4 6 0 -3.544831 1.628964 -0.933821 5 1 0 -3.796661 -0.473741 -1.448507 6 1 0 -4.295713 1.984966 -1.655520 7 6 0 -0.532401 0.805257 -1.185546 8 1 0 0.176801 0.494202 -0.414522 9 6 0 -0.924190 2.126157 -1.446808 10 1 0 -0.524496 3.017856 -0.961579 11 1 0 -2.815196 3.606031 -0.458036 12 1 0 -1.801775 -1.164348 -0.047927 13 6 0 -2.066011 2.156713 1.018339 14 1 0 -1.084356 2.696622 1.102924 15 1 0 -2.710650 2.533422 1.861473 16 6 0 -1.859605 0.659350 1.195358 17 1 0 -0.815630 0.460363 1.553482 18 1 0 -2.556788 0.279227 1.995246 19 6 0 -1.433496 2.184476 -2.843052 20 6 0 -0.661178 0.043392 -2.462390 21 8 0 -1.240293 0.885735 -3.413451 22 8 0 -0.351583 -1.090267 -2.794090 23 8 0 -1.895904 3.015950 -3.604270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415862 0.000000 3 C 2.396679 2.717402 0.000000 4 C 1.401647 2.408579 1.387069 0.000000 5 H 1.099751 2.194970 3.398470 2.179378 0.000000 6 H 2.174412 3.412329 2.166886 1.100642 2.517369 7 C 2.816984 2.197421 2.940449 3.133144 3.515732 8 H 3.479834 2.443910 3.549407 3.925289 4.218345 9 C 3.064357 2.927811 2.197847 2.716269 3.874346 10 H 3.895799 3.658301 2.366215 3.324487 4.809928 11 H 3.397132 3.808707 1.101988 2.160447 4.311478 12 H 2.186370 1.102198 3.810643 3.409640 2.533403 13 C 2.903275 2.510117 1.485846 2.505265 3.999970 14 H 3.797091 3.221732 2.142611 3.367812 4.890562 15 H 3.559589 3.307425 2.120431 3.054107 4.602001 16 C 2.492008 1.484818 2.520822 2.883320 3.467866 17 H 3.420382 2.156968 3.348616 3.873092 4.332555 18 H 2.903374 2.104861 3.186995 3.373048 3.736801 19 C 3.344146 3.706855 2.911096 2.900257 3.820395 20 C 3.092216 2.858532 3.910939 3.628500 3.335661 21 O 3.354258 3.645217 3.854708 3.465812 3.499171 22 O 3.774720 3.439143 5.015676 4.588207 3.749567 23 O 4.153544 4.761257 3.482445 3.431324 4.520855 6 7 8 9 10 6 H 0.000000 7 C 3.971788 0.000000 8 H 4.875021 1.092795 0.000000 9 C 3.380926 1.402331 2.222852 0.000000 10 H 3.971208 2.223920 2.675802 1.091023 0.000000 11 H 2.500750 3.685750 4.317107 2.596844 2.418018 12 H 4.326923 2.604771 2.607670 3.681637 4.467330 13 C 3.485770 3.005911 3.138030 2.716917 2.652906 14 H 4.292817 3.019769 2.956993 2.617674 2.163055 15 H 3.896469 4.125003 4.204277 3.781803 3.603272 16 C 3.977359 2.729737 2.601141 3.163474 3.463733 17 H 4.973237 2.775148 2.204337 3.433423 3.598759 18 H 4.388793 3.806874 3.650439 4.233706 4.513659 19 C 3.105208 2.336994 3.368655 1.487377 2.249610 20 C 4.198880 1.492431 2.258141 2.332057 3.334449 21 O 3.692455 2.339049 3.339915 2.346540 3.327159 22 O 5.129284 2.492613 2.907245 3.533896 4.501630 23 O 3.258778 3.549158 4.563968 2.527963 2.977344 11 12 13 14 15 11 H 0.000000 12 H 4.894050 0.000000 13 C 2.200338 3.498026 0.000000 14 H 2.501885 4.092217 1.123523 0.000000 15 H 2.557644 4.259738 1.126208 1.801906 0.000000 16 C 3.511380 2.207935 1.521852 2.181749 2.163361 17 H 4.235528 2.485293 2.174266 2.296970 2.825515 18 H 4.141617 2.613142 2.172593 2.967843 2.263397 19 C 3.101324 4.377554 3.912951 3.994361 4.887273 20 C 4.620565 2.930738 4.307569 4.464321 5.394106 21 O 4.314488 3.980560 4.683797 4.868395 5.718535 22 O 5.794976 3.106437 5.293085 5.483082 6.353785 23 O 3.330477 5.489201 4.704863 4.787301 5.547160 16 17 18 19 20 16 C 0.000000 17 H 1.121487 0.000000 18 H 1.127111 1.805436 0.000000 19 C 4.337779 4.762755 5.319858 0.000000 20 C 3.898044 4.040414 4.849688 2.307731 0.000000 21 O 4.655740 5.003170 5.599555 1.431576 1.396222 22 O 4.609878 4.639091 5.447585 3.449184 1.221088 23 O 5.347083 5.856656 6.267455 1.218450 3.415339 21 22 23 21 O 0.000000 22 O 2.253441 0.000000 23 O 2.236974 4.461203 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 0.886226 -0.435648 1.564864 2 6 0 1.206813 -1.326056 0.511743 3 6 0 1.465278 1.341911 0.065180 4 6 0 1.014356 0.937202 1.312914 5 1 0 0.397050 -0.795580 2.481710 6 1 0 0.629457 1.671284 2.037061 7 6 0 -0.322650 -0.755686 -0.959338 8 1 0 0.127159 -1.445711 -1.677487 9 6 0 -0.296511 0.643600 -1.047920 10 1 0 0.116364 1.222753 -1.875234 11 1 0 1.421082 2.405846 -0.218487 12 1 0 0.962867 -2.397117 0.602066 13 6 0 2.397972 0.501685 -0.729703 14 1 0 2.202979 0.654973 -1.825506 15 1 0 3.443592 0.873028 -0.537021 16 6 0 2.336963 -0.979799 -0.386895 17 1 0 2.299393 -1.585799 -1.329809 18 1 0 3.280428 -1.276162 0.153867 19 6 0 -1.425182 1.174333 -0.237542 20 6 0 -1.553871 -1.129552 -0.203249 21 8 0 -2.160231 0.045102 0.246142 22 8 0 -2.087480 -2.198519 0.048990 23 8 0 -1.894379 2.258486 0.060934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412748 0.8383336 0.6404047 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 466.6150587037 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) = -0.481748020154E-01 A.U. after 15 cycles Convg = 0.5342D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025376950 -0.006421453 0.012553566 2 6 -0.025925245 0.002301778 -0.013968918 3 6 -0.004664365 0.001036977 -0.001098924 4 6 0.001034628 -0.002126941 0.001956821 5 1 0.001258961 0.000481899 0.000246694 6 1 0.000068192 -0.000146546 -0.000230098 7 6 0.002286237 0.002993298 -0.002741226 8 1 -0.000943628 -0.001122768 0.000098780 9 6 0.000193428 0.002130932 -0.000296000 10 1 -0.000097850 0.002119559 0.000108198 11 1 -0.000036482 0.000377156 -0.000645289 12 1 0.000476128 0.001351994 -0.001844531 13 6 -0.000210839 0.000343832 0.003832742 14 1 -0.000086289 -0.000445782 0.001030385 15 1 -0.000023939 0.000432503 0.000023813 16 6 0.001003764 0.002001741 0.000628295 17 1 0.000076274 -0.000516143 0.000102255 18 1 0.000686573 0.000629271 0.000904970 19 6 0.010100920 -0.017597889 -0.003759601 20 6 -0.002738970 0.003625392 0.010799981 21 8 -0.005063992 0.007162723 -0.008635545 22 8 -0.002487193 0.002097848 -0.003282667 23 8 -0.000283264 -0.000709382 0.004216297 ------------------------------------------------------------------- Cartesian Forces: Max 0.025925245 RMS 0.006100496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027301638 RMS 0.002767131 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. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13648 -0.01167 -0.00371 0.00622 0.00811 Eigenvalues --- 0.01027 0.01215 0.01396 0.01410 0.01558 Eigenvalues --- 0.01821 0.02147 0.02306 0.02432 0.02748 Eigenvalues --- 0.02939 0.03068 0.03286 0.03515 0.03566 Eigenvalues --- 0.03762 0.03815 0.03889 0.04248 0.04613 Eigenvalues --- 0.04915 0.05820 0.06667 0.07343 0.07493 Eigenvalues --- 0.07976 0.08241 0.08916 0.09279 0.09527 Eigenvalues --- 0.09869 0.12118 0.12611 0.14968 0.16578 Eigenvalues --- 0.20030 0.24775 0.25094 0.28107 0.30134 Eigenvalues --- 0.32857 0.34308 0.36750 0.39106 0.39750 Eigenvalues --- 0.40026 0.40050 0.40183 0.40559 0.40732 Eigenvalues --- 0.41198 0.44320 0.45578 0.46142 0.54706 Eigenvalues --- 0.57271 1.10037 1.13077 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R1 1 -0.61302 -0.60332 0.21515 0.14790 0.13788 R2 D66 D58 D78 D6 1 -0.13712 0.08436 -0.08340 -0.08316 0.08171 RFO step: Lambda0=3.157336030D-04 Lambda=-1.67677280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.07532646 RMS(Int)= 0.00337102 Iteration 2 RMS(Cart)= 0.00360281 RMS(Int)= 0.00092670 Iteration 3 RMS(Cart)= 0.00000961 RMS(Int)= 0.00092662 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67559 -0.02730 0.00000 -0.10351 -0.10380 2.57179 R2 2.64873 0.00016 0.00000 0.01130 0.01086 2.65959 R3 2.07823 -0.00106 0.00000 0.00215 0.00215 2.08038 R4 4.15252 -0.00007 0.00000 -0.02984 -0.03022 4.12231 R5 2.08285 -0.00110 0.00000 -0.00105 -0.00105 2.08180 R6 2.80590 0.00450 0.00000 0.01253 0.01283 2.81873 R7 2.62118 -0.00218 0.00000 0.00980 0.00968 2.63086 R8 4.15333 0.00274 0.00000 -0.04211 -0.04194 4.11139 R9 2.08246 0.00049 0.00000 -0.00035 -0.00035 2.08211 R10 2.80784 0.00244 0.00000 0.01174 0.01208 2.81992 R11 2.07991 0.00006 0.00000 -0.00057 -0.00057 2.07935 R12 2.06508 -0.00022 0.00000 -0.00119 -0.00119 2.06389 R13 2.65002 -0.00264 0.00000 -0.02850 -0.03010 2.61992 R14 2.82029 0.00027 0.00000 -0.00500 -0.00563 2.81466 R15 2.06173 0.00174 0.00000 0.00288 0.00288 2.06462 R16 2.81074 -0.00062 0.00000 0.00995 0.00979 2.82053 R17 2.12315 -0.00021 0.00000 -0.00237 -0.00237 2.12078 R18 2.12823 0.00018 0.00000 -0.00002 -0.00002 2.12821 R19 2.87588 0.00022 0.00000 -0.00207 -0.00129 2.87460 R20 2.11930 0.00020 0.00000 0.00058 0.00058 2.11988 R21 2.12993 0.00001 0.00000 -0.00138 -0.00138 2.12855 R22 4.36098 -0.00906 0.00000 -0.01481 -0.01431 4.34667 R23 2.70529 -0.00402 0.00000 -0.08141 -0.08047 2.62481 R24 2.30254 -0.00301 0.00000 0.00825 0.00825 2.31079 R25 2.63848 0.00772 0.00000 0.09967 0.09997 2.73845 R26 2.30752 -0.00169 0.00000 -0.00171 -0.00171 2.30582 A1 2.05055 0.00458 0.00000 0.01383 0.01362 2.06417 A2 2.11179 -0.00274 0.00000 0.00488 0.00506 2.11685 A3 2.10724 -0.00171 0.00000 -0.01793 -0.01799 2.08925 A4 1.74885 -0.00140 0.00000 -0.04317 -0.04258 1.70627 A5 2.09445 -0.00103 0.00000 0.01961 0.01927 2.11372 A6 2.06673 0.00129 0.00000 0.02254 0.02203 2.08876 A7 1.72444 -0.00082 0.00000 0.01073 0.01140 1.73584 A8 1.63491 0.00140 0.00000 0.00301 0.00233 1.63724 A9 2.03160 0.00017 0.00000 -0.02911 -0.02864 2.00295 A10 1.67326 -0.00379 0.00000 -0.00926 -0.00853 1.66473 A11 2.09464 0.00187 0.00000 0.00428 0.00384 2.09849 A12 2.11800 -0.00197 0.00000 -0.02583 -0.02621 2.09179 A13 1.71554 -0.00003 0.00000 -0.01421 -0.01431 1.70123 A14 1.62339 0.00338 0.00000 0.04042 0.03986 1.66325 A15 2.01909 0.00028 0.00000 0.01577 0.01645 2.03553 A16 2.06825 -0.00051 0.00000 -0.00001 -0.00006 2.06819 A17 2.09789 0.00005 0.00000 -0.00335 -0.00339 2.09450 A18 2.10706 0.00037 0.00000 0.00154 0.00146 2.10852 A19 1.56035 -0.00016 0.00000 0.00066 -0.00107 1.55929 A20 1.86326 0.00090 0.00000 0.03861 0.03862 1.90188 A21 1.74165 -0.00199 0.00000 -0.07062 -0.06969 1.67196 A22 2.19060 0.00058 0.00000 0.02280 0.02227 2.21287 A23 2.11102 0.00051 0.00000 -0.02588 -0.02593 2.08508 A24 1.87270 -0.00051 0.00000 0.01459 0.01443 1.88714 A25 1.87547 -0.00164 0.00000 -0.01925 -0.02010 1.85537 A26 1.48271 0.00048 0.00000 0.04767 0.04777 1.53048 A27 1.79156 0.00155 0.00000 -0.01507 -0.01413 1.77743 A28 2.19523 0.00185 0.00000 -0.00904 -0.00892 2.18631 A29 1.88335 -0.00178 0.00000 -0.00506 -0.00610 1.87725 A30 2.10702 -0.00013 0.00000 0.00638 0.00696 2.11399 A31 1.91312 0.00098 0.00000 0.01228 0.01286 1.92598 A32 1.88054 0.00143 0.00000 -0.00951 -0.00919 1.87135 A33 1.98757 -0.00315 0.00000 -0.00487 -0.00634 1.98123 A34 1.85774 -0.00072 0.00000 0.00120 0.00101 1.85875 A35 1.92363 0.00092 0.00000 -0.00347 -0.00295 1.92068 A36 1.89617 0.00069 0.00000 0.00453 0.00482 1.90099 A37 1.97562 0.00042 0.00000 0.00902 0.00758 1.98320 A38 1.93622 0.00024 0.00000 -0.01061 -0.01027 1.92594 A39 1.86026 -0.00002 0.00000 0.00504 0.00554 1.86580 A40 1.91556 -0.00010 0.00000 -0.00043 0.00030 1.91586 A41 1.90761 -0.00034 0.00000 -0.00080 -0.00073 1.90688 A42 1.86434 -0.00023 0.00000 -0.00261 -0.00281 1.86152 A43 1.26000 0.00178 0.00000 0.00204 0.00103 1.26103 A44 1.86737 0.00716 0.00000 0.03524 0.03501 1.90238 A45 2.40859 -0.00491 0.00000 -0.09503 -0.09465 2.31394 A46 2.61234 0.00324 0.00000 0.09366 0.09431 2.70665 A47 2.00576 -0.00219 0.00000 0.06056 0.06036 2.06611 A48 1.26230 0.00062 0.00000 -0.00346 -0.00466 1.25764 A49 1.88660 0.00306 0.00000 -0.01665 -0.01827 1.86833 A50 2.32466 0.00200 0.00000 0.07137 0.07005 2.39471 A51 2.69379 -0.00261 0.00000 -0.07154 -0.07041 2.62338 A52 2.07172 -0.00507 0.00000 -0.05603 -0.05524 2.01648 D1 -1.10429 -0.00203 0.00000 -0.01453 -0.01302 -1.11731 D2 -2.96250 0.00024 0.00000 -0.00624 -0.00515 -2.96764 D3 0.63874 -0.00085 0.00000 -0.02982 -0.02983 0.60892 D4 1.86206 -0.00142 0.00000 -0.01137 -0.01033 1.85173 D5 0.00385 0.00085 0.00000 -0.00307 -0.00245 0.00140 D6 -2.67810 -0.00024 0.00000 -0.02666 -0.02713 -2.70523 D7 -0.01849 0.00090 0.00000 0.01393 0.01427 -0.00422 D8 2.97285 0.00026 0.00000 0.00044 0.00026 2.97311 D9 -2.98531 0.00040 0.00000 0.00838 0.00924 -2.97607 D10 0.00602 -0.00024 0.00000 -0.00511 -0.00476 0.00126 D11 3.06105 0.00157 0.00000 0.09831 0.09830 -3.12384 D12 0.84234 0.00082 0.00000 0.06546 0.06552 0.90785 D13 -1.10431 0.00187 0.00000 0.06551 0.06716 -1.03716 D14 -1.07852 -0.00020 0.00000 0.10949 0.10940 -0.96912 D15 2.98596 -0.00095 0.00000 0.07664 0.07662 3.06258 D16 1.03930 0.00011 0.00000 0.07668 0.07826 1.11756 D17 0.97122 0.00014 0.00000 0.08196 0.08231 1.05352 D18 -1.24749 -0.00061 0.00000 0.04911 0.04952 -1.19797 D19 3.08904 0.00045 0.00000 0.04916 0.05116 3.14020 D20 -0.69100 0.00034 0.00000 0.06663 0.06700 -0.62399 D21 -2.85332 -0.00002 0.00000 0.06865 0.06891 -2.78441 D22 1.40659 0.00015 0.00000 0.07436 0.07442 1.48102 D23 1.11859 -0.00022 0.00000 0.02300 0.02316 1.14175 D24 -1.04374 -0.00058 0.00000 0.02501 0.02507 -1.01867 D25 -3.06701 -0.00041 0.00000 0.03073 0.03058 -3.03643 D26 2.89390 -0.00038 0.00000 0.03177 0.03229 2.92619 D27 0.73157 -0.00075 0.00000 0.03379 0.03420 0.76577 D28 -1.29170 -0.00058 0.00000 0.03950 0.03971 -1.25199 D29 1.16853 0.00054 0.00000 0.00561 0.00485 1.17338 D30 -1.82198 0.00121 0.00000 0.01962 0.01940 -1.80258 D31 2.96817 -0.00139 0.00000 -0.01583 -0.01639 2.95179 D32 -0.02234 -0.00072 0.00000 -0.00182 -0.00183 -0.02417 D33 -0.52712 -0.00073 0.00000 -0.03182 -0.03198 -0.55910 D34 2.76555 -0.00006 0.00000 -0.01782 -0.01743 2.74813 D35 -1.15338 0.00289 0.00000 0.06333 0.06288 -1.09049 D36 2.93108 0.00098 0.00000 0.05970 0.05944 2.99051 D37 0.82995 0.00096 0.00000 0.04367 0.04283 0.87278 D38 3.00847 0.00186 0.00000 0.06407 0.06369 3.07216 D39 0.80973 -0.00006 0.00000 0.06044 0.06025 0.86998 D40 -1.29140 -0.00007 0.00000 0.04441 0.04364 -1.24776 D41 0.97506 0.00093 0.00000 0.04222 0.04139 1.01645 D42 -1.22367 -0.00098 0.00000 0.03859 0.03795 -1.18573 D43 2.95838 -0.00099 0.00000 0.02255 0.02134 2.97972 D44 2.59228 -0.00189 0.00000 0.06571 0.06540 2.65768 D45 -1.67615 -0.00144 0.00000 0.06836 0.06824 -1.60792 D46 0.42837 -0.00155 0.00000 0.06431 0.06397 0.49234 D47 0.86888 0.00077 0.00000 0.05518 0.05547 0.92436 D48 2.88363 0.00122 0.00000 0.05784 0.05831 2.94194 D49 -1.29503 0.00111 0.00000 0.05379 0.05405 -1.24098 D50 -0.88859 -0.00092 0.00000 0.04861 0.04833 -0.84026 D51 1.12616 -0.00047 0.00000 0.05127 0.05117 1.17733 D52 -3.05250 -0.00058 0.00000 0.04722 0.04690 -3.00560 D53 0.16519 0.00098 0.00000 -0.05368 -0.05375 0.11144 D54 1.84917 0.00109 0.00000 -0.01018 -0.01088 1.83829 D55 -1.75556 0.00076 0.00000 -0.02532 -0.02612 -1.78168 D56 -1.60846 0.00021 0.00000 -0.09542 -0.09515 -1.70361 D57 0.07552 0.00033 0.00000 -0.05192 -0.05228 0.02324 D58 2.75398 -0.00001 0.00000 -0.06706 -0.06752 2.68645 D59 2.01952 -0.00109 0.00000 -0.11116 -0.11045 1.90907 D60 -2.57968 -0.00097 0.00000 -0.06766 -0.06759 -2.64727 D61 0.09877 -0.00131 0.00000 -0.08280 -0.08283 0.01595 D62 1.87573 0.00073 0.00000 0.07082 0.07129 1.94701 D63 1.84359 0.00137 0.00000 0.09817 0.09779 1.94137 D64 -1.32081 0.00053 0.00000 0.02381 0.01967 -1.30114 D65 -2.74542 -0.00057 0.00000 0.02205 0.02412 -2.72130 D66 -2.77756 0.00006 0.00000 0.04940 0.05062 -2.72694 D67 0.34123 -0.00077 0.00000 -0.02496 -0.02749 0.31374 D68 -0.06352 0.00070 0.00000 0.05253 0.05315 -0.01037 D69 -0.09566 0.00133 0.00000 0.07987 0.07965 -0.01601 D70 3.02313 0.00050 0.00000 0.00552 0.00153 3.02466 D71 -2.04154 0.00255 0.00000 0.08400 0.08444 -1.95710 D72 -2.04621 0.00219 0.00000 0.08833 0.08898 -1.95723 D73 1.15982 0.00076 0.00000 0.06732 0.06796 1.22777 D74 -0.06400 0.00073 0.00000 0.05377 0.05369 -0.01030 D75 -0.06867 0.00037 0.00000 0.05810 0.05823 -0.01043 D76 3.13736 -0.00106 0.00000 0.03709 0.03721 -3.10861 D77 2.64235 0.00108 0.00000 0.03489 0.03439 2.67675 D78 2.63768 0.00072 0.00000 0.03921 0.03893 2.67662 D79 -0.43948 -0.00072 0.00000 0.01820 0.01792 -0.42157 D80 0.16465 -0.00110 0.00000 -0.09115 -0.09096 0.07369 D81 2.33824 -0.00056 0.00000 -0.09880 -0.09867 2.23957 D82 -1.90573 -0.00110 0.00000 -0.10266 -0.10231 -2.00804 D83 -1.99358 -0.00078 0.00000 -0.10106 -0.10095 -2.09453 D84 0.18001 -0.00024 0.00000 -0.10870 -0.10865 0.07135 D85 2.21923 -0.00078 0.00000 -0.11256 -0.11230 2.10693 D86 2.26039 -0.00083 0.00000 -0.10318 -0.10330 2.15709 D87 -1.84921 -0.00029 0.00000 -0.11082 -0.11100 -1.96021 D88 0.19001 -0.00083 0.00000 -0.11468 -0.11465 0.07536 D89 0.06005 -0.00073 0.00000 -0.05082 -0.05044 0.00961 D90 -2.98894 -0.00107 0.00000 0.00849 0.00335 -2.98559 D91 3.12241 0.00078 0.00000 -0.04978 -0.04689 3.07552 D92 0.07342 0.00043 0.00000 0.00954 0.00690 0.08032 Item Value Threshold Converged? Maximum Force 0.027302 0.000450 NO RMS Force 0.002767 0.000300 NO Maximum Displacement 0.489930 0.001800 NO RMS Displacement 0.074840 0.001200 NO Predicted change in Energy=-9.100303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185224 0.215349 -0.811418 2 6 0 -2.136389 -0.124671 -0.013624 3 6 0 -2.707832 2.516017 -0.293988 4 6 0 -3.489447 1.580677 -0.966602 5 1 0 -3.683198 -0.530516 -1.449903 6 1 0 -4.223010 1.898517 -1.722654 7 6 0 -0.555520 0.809601 -1.191179 8 1 0 0.179077 0.448691 -0.468039 9 6 0 -0.898007 2.130141 -1.438143 10 1 0 -0.454789 2.999318 -0.946461 11 1 0 -2.800310 3.588392 -0.529428 12 1 0 -1.754443 -1.157586 0.014915 13 6 0 -2.110520 2.170880 1.029219 14 1 0 -1.166022 2.753889 1.195070 15 1 0 -2.837260 2.507320 1.821039 16 6 0 -1.843041 0.683774 1.205088 17 1 0 -0.781802 0.525198 1.532265 18 1 0 -2.498235 0.283408 2.029199 19 6 0 -1.399978 2.210240 -2.841475 20 6 0 -0.808717 0.025426 -2.431919 21 8 0 -1.338800 0.947287 -3.416370 22 8 0 -0.610843 -1.111349 -2.828705 23 8 0 -1.788051 3.143784 -3.529351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360934 0.000000 3 C 2.405974 2.716318 0.000000 4 C 1.407393 2.376372 1.392190 0.000000 5 H 1.100889 2.149471 3.401300 2.174455 0.000000 6 H 2.177248 3.371656 2.172132 1.100342 2.503197 7 C 2.722627 2.181432 2.889508 3.041861 3.412509 8 H 3.389820 2.428296 3.555050 3.871437 4.103666 9 C 3.048044 2.940581 2.175652 2.690692 3.851821 10 H 3.901794 3.668415 2.394892 3.349940 4.809969 11 H 3.406625 3.807056 1.101804 2.167245 4.311863 12 H 2.148234 1.101641 3.807852 3.386990 2.501800 13 C 2.892582 2.521457 1.492238 2.496614 3.989599 14 H 3.814099 3.269352 2.156630 3.383424 4.911148 15 H 3.507711 3.283989 2.119001 3.009146 4.543470 16 C 2.467219 1.491608 2.520358 2.869029 3.451037 17 H 3.371245 2.155692 3.317853 3.832716 4.292546 18 H 2.923301 2.114377 3.228880 3.411779 3.764407 19 C 3.359737 3.740435 2.879875 2.877044 3.829009 20 C 2.882686 2.762859 3.792154 3.428158 3.088052 21 O 3.275789 3.655669 3.752923 3.320817 3.398102 22 O 3.529449 3.350448 4.896932 4.358989 3.417283 23 O 4.232610 4.812948 3.421647 3.450468 4.627761 6 7 8 9 10 6 H 0.000000 7 C 3.862472 0.000000 8 H 4.801503 1.092164 0.000000 9 C 3.345182 1.386402 2.220019 0.000000 10 H 4.001716 2.205650 2.671399 1.092548 0.000000 11 H 2.510685 3.632998 4.328769 2.563400 2.454057 12 H 4.295665 2.600367 2.559663 3.695133 4.460179 13 C 3.479885 3.033360 3.232642 2.749495 2.707594 14 H 4.311607 3.138018 3.144704 2.719321 2.269856 15 H 3.853402 4.142710 4.310003 3.811199 3.684738 16 C 3.963777 2.723167 2.635068 3.157806 3.452268 17 H 4.931777 2.747587 2.220441 3.378264 3.517427 18 H 4.433941 3.797612 3.664903 4.241887 4.517343 19 C 3.052613 2.323440 3.351070 1.492559 2.259890 20 C 3.958399 1.489454 2.238686 2.329246 3.343035 21 O 3.477381 2.363040 3.353387 2.346663 3.330579 22 O 4.830155 2.524797 2.937761 3.538839 4.523801 23 O 3.277784 3.526271 4.528217 2.488535 2.910288 11 12 13 14 15 11 H 0.000000 12 H 4.890241 0.000000 13 C 2.216874 3.497756 0.000000 14 H 2.518171 4.127789 1.122266 0.000000 15 H 2.587427 4.226833 1.126198 1.801574 0.000000 16 C 3.515923 2.194304 1.521171 2.178034 2.166377 17 H 4.208101 2.465795 2.174125 2.286567 2.870036 18 H 4.190554 2.585930 2.170906 2.928111 2.259215 19 C 3.034105 4.430222 3.935567 4.079705 4.888055 20 C 4.503403 2.877657 4.275177 4.552716 5.325639 21 O 4.176826 4.046847 4.675039 4.955708 5.666528 22 O 5.671684 3.065311 5.282579 5.607054 6.298557 23 O 3.197167 5.573575 4.672375 4.781118 5.489317 16 17 18 19 20 16 C 0.000000 17 H 1.121793 0.000000 18 H 1.126379 1.803204 0.000000 19 C 4.347537 4.727696 5.351852 0.000000 20 C 3.838107 3.995653 4.777300 2.300161 0.000000 21 O 4.656348 4.997739 5.607071 1.388991 1.449124 22 O 4.583914 4.661070 5.395074 3.414067 1.220185 23 O 5.335690 5.787010 6.291549 1.222816 3.447841 21 22 23 21 O 0.000000 22 O 2.261251 0.000000 23 O 2.244814 4.470222 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 0.841561 -0.620727 1.459498 2 6 0 1.267403 -1.330474 0.379192 3 6 0 1.338752 1.380202 0.219421 4 6 0 0.871320 0.784518 1.387693 5 1 0 0.334224 -1.113228 2.303304 6 1 0 0.389922 1.385973 2.173352 7 6 0 -0.265550 -0.674348 -1.027292 8 1 0 0.181450 -1.312474 -1.792673 9 6 0 -0.314664 0.711184 -1.026408 10 1 0 0.077006 1.356781 -1.816004 11 1 0 1.210344 2.462650 0.058828 12 1 0 1.115037 -2.419798 0.317805 13 6 0 2.399201 0.705857 -0.585242 14 1 0 2.312993 0.996121 -1.665888 15 1 0 3.391284 1.099957 -0.226382 16 6 0 2.392331 -0.809287 -0.450143 17 1 0 2.377779 -1.280933 -1.467864 18 1 0 3.346932 -1.142288 0.046424 19 6 0 -1.496710 1.119323 -0.211593 20 6 0 -1.421871 -1.179491 -0.235949 21 8 0 -2.142951 -0.020240 0.249996 22 8 0 -1.931144 -2.259342 0.015870 23 8 0 -1.976858 2.210419 0.060887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517589 0.8600669 0.6497200 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 468.5401270320 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) = -0.484541376437E-01 A.U. after 15 cycles Convg = 0.9457D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020649051 0.008730054 -0.018566089 2 6 0.013990888 -0.011738607 0.026712478 3 6 -0.009744072 -0.005525113 0.000387550 4 6 0.002053868 0.006394701 0.002878059 5 1 -0.000337576 0.000138542 -0.001291416 6 1 0.000316833 -0.000004282 -0.000250386 7 6 0.009829716 -0.017364690 -0.005805667 8 1 -0.000742810 -0.000512717 0.002159074 9 6 0.003870814 0.009373686 -0.000901912 10 1 -0.001838539 0.002233896 0.000211832 11 1 -0.000132385 -0.000140826 0.000403606 12 1 0.001470477 -0.001249534 -0.002077055 13 6 -0.001050424 0.001533682 -0.001483621 14 1 -0.000082176 0.000107407 -0.000517649 15 1 0.000147372 0.000331416 0.000069024 16 6 0.002697192 0.001173089 0.000994514 17 1 0.000134821 -0.000294225 0.000250389 18 1 0.000297931 0.000254601 0.000284720 19 6 0.001776535 0.008187866 0.004844776 20 6 -0.001251686 0.015900948 -0.016440280 21 8 0.004516110 -0.022080661 0.005607492 22 8 -0.004546407 0.008438514 0.003845926 23 8 -0.000727431 -0.003887748 -0.001315364 ------------------------------------------------------------------- Cartesian Forces: Max 0.026712478 RMS 0.007547864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027484547 RMS 0.003263686 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. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13638 -0.01296 -0.00516 0.00643 0.00839 Eigenvalues --- 0.01025 0.01215 0.01405 0.01491 0.01563 Eigenvalues --- 0.01888 0.02162 0.02301 0.02589 0.02760 Eigenvalues --- 0.02952 0.03088 0.03295 0.03524 0.03751 Eigenvalues --- 0.03819 0.03884 0.04221 0.04453 0.04805 Eigenvalues --- 0.05040 0.05892 0.06741 0.07340 0.07494 Eigenvalues --- 0.08004 0.08585 0.09199 0.09314 0.09542 Eigenvalues --- 0.09983 0.12068 0.12658 0.14870 0.17293 Eigenvalues --- 0.20579 0.24938 0.25405 0.28310 0.31024 Eigenvalues --- 0.33026 0.34317 0.36748 0.39269 0.39758 Eigenvalues --- 0.40030 0.40050 0.40188 0.40559 0.40754 Eigenvalues --- 0.41208 0.44360 0.45573 0.46820 0.54948 Eigenvalues --- 0.57344 1.10362 1.13050 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R1 1 0.61201 0.60174 -0.21880 -0.14710 -0.14110 R2 D58 D66 D78 D6 1 0.13886 0.08457 -0.08285 0.08262 -0.08186 RFO step: Lambda0=3.264108626D-05 Lambda=-1.65572224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.07752996 RMS(Int)= 0.00331488 Iteration 2 RMS(Cart)= 0.00402192 RMS(Int)= 0.00108532 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00108530 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57179 0.02748 0.00000 0.10211 0.10170 2.67349 R2 2.65959 -0.00070 0.00000 -0.00938 -0.00997 2.64962 R3 2.08038 0.00081 0.00000 -0.00192 -0.00192 2.07846 R4 4.12231 0.00639 0.00000 -0.01423 -0.01509 4.10722 R5 2.08180 0.00163 0.00000 -0.00316 -0.00316 2.07864 R6 2.81873 0.00185 0.00000 -0.00828 -0.00770 2.81103 R7 2.63086 -0.00502 0.00000 -0.02463 -0.02478 2.60608 R8 4.11139 0.00633 0.00000 0.12078 0.12114 4.23252 R9 2.08211 -0.00021 0.00000 0.00124 0.00124 2.08335 R10 2.81992 0.00138 0.00000 -0.00593 -0.00534 2.81458 R11 2.07935 -0.00004 0.00000 0.00116 0.00116 2.08051 R12 2.06389 0.00110 0.00000 0.00130 0.00130 2.06519 R13 2.61992 0.01016 0.00000 0.09835 0.09683 2.71675 R14 2.81466 -0.00222 0.00000 -0.03333 -0.03341 2.78125 R15 2.06462 0.00113 0.00000 -0.00102 -0.00102 2.06360 R16 2.82053 0.00073 0.00000 -0.01691 -0.01717 2.80336 R17 2.12078 -0.00009 0.00000 -0.00126 -0.00126 2.11952 R18 2.12821 0.00005 0.00000 0.00178 0.00178 2.12999 R19 2.87460 0.00392 0.00000 0.00836 0.00979 2.88439 R20 2.11988 0.00024 0.00000 0.00175 0.00175 2.12163 R21 2.12855 -0.00006 0.00000 -0.00068 -0.00068 2.12787 R22 4.34667 -0.00348 0.00000 -0.00715 -0.00681 4.33986 R23 2.62481 0.00977 0.00000 0.07895 0.07912 2.70394 R24 2.31079 -0.00200 0.00000 -0.00705 -0.00705 2.30374 R25 2.73845 -0.01583 0.00000 -0.09250 -0.09221 2.64624 R26 2.30582 -0.00985 0.00000 0.00199 0.00199 2.30780 A1 2.06417 -0.00274 0.00000 -0.00350 -0.00394 2.06024 A2 2.11685 0.00213 0.00000 -0.00658 -0.00635 2.11050 A3 2.08925 0.00060 0.00000 0.00901 0.00908 2.09833 A4 1.70627 -0.00101 0.00000 -0.03765 -0.03869 1.66758 A5 2.11372 0.00084 0.00000 -0.01779 -0.01904 2.09468 A6 2.08876 -0.00239 0.00000 -0.00963 -0.00921 2.07955 A7 1.73584 -0.00113 0.00000 -0.01982 -0.01921 1.71663 A8 1.63724 0.00031 0.00000 0.04691 0.04535 1.68259 A9 2.00295 0.00230 0.00000 0.03353 0.03442 2.03738 A10 1.66473 0.00283 0.00000 0.02291 0.02353 1.68826 A11 2.09849 -0.00244 0.00000 -0.00528 -0.00578 2.09271 A12 2.09179 0.00259 0.00000 -0.00119 -0.00140 2.09040 A13 1.70123 -0.00012 0.00000 -0.01868 -0.01720 1.68403 A14 1.66325 -0.00275 0.00000 0.00900 0.00634 1.66959 A15 2.03553 -0.00015 0.00000 0.00155 0.00234 2.03788 A16 2.06819 0.00227 0.00000 0.00333 0.00320 2.07139 A17 2.09450 -0.00106 0.00000 -0.00462 -0.00466 2.08984 A18 2.10852 -0.00118 0.00000 0.00093 0.00101 2.10953 A19 1.55929 -0.00137 0.00000 -0.04239 -0.04088 1.51840 A20 1.90188 -0.00204 0.00000 0.01988 0.01639 1.91828 A21 1.67196 0.00386 0.00000 0.05217 0.05397 1.72593 A22 2.21287 0.00110 0.00000 -0.00295 -0.00341 2.20946 A23 2.08508 0.00173 0.00000 0.01269 0.01298 2.09806 A24 1.88714 -0.00268 0.00000 -0.01869 -0.01863 1.86851 A25 1.85537 0.00089 0.00000 -0.03336 -0.03760 1.81778 A26 1.53048 -0.00056 0.00000 0.05216 0.05338 1.58386 A27 1.77743 0.00020 0.00000 -0.02510 -0.02339 1.75404 A28 2.18631 0.00124 0.00000 0.03299 0.03310 2.21941 A29 1.87725 -0.00223 0.00000 -0.01450 -0.01457 1.86268 A30 2.11399 0.00088 0.00000 -0.01807 -0.01800 2.09598 A31 1.92598 -0.00093 0.00000 0.00338 0.00344 1.92942 A32 1.87135 -0.00137 0.00000 -0.01195 -0.01118 1.86017 A33 1.98123 0.00321 0.00000 0.01123 0.00987 1.99111 A34 1.85875 0.00048 0.00000 0.00034 0.00013 1.85888 A35 1.92068 -0.00093 0.00000 -0.00213 -0.00214 1.91854 A36 1.90099 -0.00062 0.00000 -0.00185 -0.00104 1.89995 A37 1.98320 -0.00190 0.00000 0.00070 -0.00065 1.98255 A38 1.92594 -0.00013 0.00000 -0.00404 -0.00321 1.92274 A39 1.86580 0.00147 0.00000 0.00550 0.00550 1.87130 A40 1.91586 0.00191 0.00000 -0.00001 -0.00046 1.91540 A41 1.90688 -0.00085 0.00000 0.00181 0.00305 1.90993 A42 1.86152 -0.00046 0.00000 -0.00408 -0.00427 1.85725 A43 1.26103 0.00169 0.00000 0.01217 0.01176 1.27279 A44 1.90238 -0.00229 0.00000 -0.01266 -0.01309 1.88929 A45 2.31394 0.00291 0.00000 0.05120 0.05131 2.36525 A46 2.70665 -0.00457 0.00000 -0.06418 -0.06389 2.64276 A47 2.06611 -0.00059 0.00000 -0.03816 -0.03793 2.02819 A48 1.25764 0.00322 0.00000 0.02167 0.02125 1.27889 A49 1.86833 0.00614 0.00000 0.04300 0.04289 1.91121 A50 2.39471 -0.00287 0.00000 -0.05214 -0.05246 2.34225 A51 2.62338 -0.00019 0.00000 0.03256 0.03321 2.65659 A52 2.01648 -0.00313 0.00000 0.01118 0.01130 2.02778 D1 -1.11731 -0.00079 0.00000 -0.04508 -0.04281 -1.16012 D2 -2.96764 0.00098 0.00000 0.00960 0.01009 -2.95755 D3 0.60892 -0.00157 0.00000 -0.01476 -0.01472 0.59420 D4 1.85173 -0.00083 0.00000 -0.05125 -0.04967 1.80206 D5 0.00140 0.00095 0.00000 0.00344 0.00323 0.00463 D6 -2.70523 -0.00161 0.00000 -0.02093 -0.02158 -2.72681 D7 -0.00422 0.00004 0.00000 -0.00813 -0.00820 -0.01242 D8 2.97311 0.00019 0.00000 -0.01048 -0.01115 2.96196 D9 -2.97607 -0.00009 0.00000 -0.00051 0.00017 -2.97590 D10 0.00126 0.00007 0.00000 -0.00286 -0.00278 -0.00152 D11 -3.12384 -0.00105 0.00000 0.10840 0.10846 -3.01538 D12 0.90785 -0.00111 0.00000 0.12473 0.12563 1.03349 D13 -1.03716 0.00071 0.00000 0.11881 0.11824 -0.91892 D14 -0.96912 -0.00077 0.00000 0.07340 0.07402 -0.89510 D15 3.06258 -0.00083 0.00000 0.08973 0.09119 -3.12942 D16 1.11756 0.00099 0.00000 0.08381 0.08380 1.20136 D17 1.05352 0.00149 0.00000 0.11491 0.11601 1.16953 D18 -1.19797 0.00142 0.00000 0.13124 0.13318 -1.06479 D19 3.14020 0.00325 0.00000 0.12533 0.12579 -3.01719 D20 -0.62399 0.00283 0.00000 0.06841 0.06804 -0.55596 D21 -2.78441 0.00181 0.00000 0.07103 0.07159 -2.71282 D22 1.48102 0.00161 0.00000 0.07488 0.07526 1.55628 D23 1.14175 0.00141 0.00000 0.05067 0.04793 1.18968 D24 -1.01867 0.00040 0.00000 0.05330 0.05149 -0.96718 D25 -3.03643 0.00019 0.00000 0.05715 0.05516 -2.98127 D26 2.92619 0.00069 0.00000 0.05705 0.05638 2.98257 D27 0.76577 -0.00033 0.00000 0.05967 0.05994 0.82571 D28 -1.25199 -0.00053 0.00000 0.06353 0.06361 -1.18838 D29 1.17338 -0.00025 0.00000 0.00242 0.00006 1.17344 D30 -1.80258 -0.00043 0.00000 0.00532 0.00359 -1.79899 D31 2.95179 0.00082 0.00000 -0.00664 -0.00709 2.94469 D32 -0.02417 0.00064 0.00000 -0.00374 -0.00356 -0.02773 D33 -0.55910 0.00078 0.00000 -0.02155 -0.02120 -0.58030 D34 2.74813 0.00061 0.00000 -0.01864 -0.01766 2.73046 D35 -1.09049 -0.00153 0.00000 0.10573 0.10423 -0.98627 D36 2.99051 -0.00280 0.00000 0.05905 0.05877 3.04928 D37 0.87278 -0.00360 0.00000 0.06807 0.06776 0.94054 D38 3.07216 0.00040 0.00000 0.10987 0.10869 -3.10234 D39 0.86998 -0.00087 0.00000 0.06319 0.06323 0.93321 D40 -1.24776 -0.00167 0.00000 0.07221 0.07222 -1.17553 D41 1.01645 0.00112 0.00000 0.10976 0.10807 1.12452 D42 -1.18573 -0.00015 0.00000 0.06307 0.06261 -1.12312 D43 2.97972 -0.00095 0.00000 0.07210 0.07160 3.05133 D44 2.65768 0.00131 0.00000 0.08392 0.08345 2.74113 D45 -1.60792 0.00063 0.00000 0.07939 0.07914 -1.52878 D46 0.49234 0.00088 0.00000 0.07577 0.07616 0.56850 D47 0.92436 -0.00084 0.00000 0.05200 0.05240 0.97676 D48 2.94194 -0.00153 0.00000 0.04747 0.04809 2.99003 D49 -1.24098 -0.00128 0.00000 0.04385 0.04511 -1.19588 D50 -0.84026 0.00078 0.00000 0.06814 0.06813 -0.77213 D51 1.17733 0.00009 0.00000 0.06362 0.06382 1.24114 D52 -3.00560 0.00034 0.00000 0.06000 0.06083 -2.94477 D53 0.11144 -0.00285 0.00000 -0.14892 -0.14815 -0.03670 D54 1.83829 -0.00239 0.00000 -0.09357 -0.09465 1.74364 D55 -1.78168 -0.00254 0.00000 -0.10022 -0.10127 -1.88295 D56 -1.70361 0.00017 0.00000 -0.10666 -0.10477 -1.80838 D57 0.02324 0.00063 0.00000 -0.05132 -0.05127 -0.02803 D58 2.68645 0.00048 0.00000 -0.05797 -0.05789 2.62856 D59 1.90907 -0.00046 0.00000 -0.08940 -0.08803 1.82104 D60 -2.64727 0.00000 0.00000 -0.03405 -0.03453 -2.68180 D61 0.01595 -0.00015 0.00000 -0.04070 -0.04115 -0.02520 D62 1.94701 -0.00124 0.00000 0.06406 0.06089 2.00790 D63 1.94137 -0.00180 0.00000 0.05487 0.05244 1.99381 D64 -1.30114 0.00013 0.00000 0.08530 0.08163 -1.21951 D65 -2.72130 -0.00041 0.00000 0.04642 0.04654 -2.67476 D66 -2.72694 -0.00097 0.00000 0.03723 0.03809 -2.68885 D67 0.31374 0.00096 0.00000 0.06766 0.06728 0.38102 D68 -0.01037 0.00009 0.00000 0.02654 0.02665 0.01628 D69 -0.01601 -0.00048 0.00000 0.01734 0.01820 0.00219 D70 3.02466 0.00146 0.00000 0.04778 0.04739 3.07206 D71 -1.95710 -0.00020 0.00000 0.07897 0.08168 -1.87542 D72 -1.95723 0.00038 0.00000 0.10369 0.10511 -1.85212 D73 1.22777 -0.00033 0.00000 0.09422 0.09672 1.32449 D74 -0.01030 0.00009 0.00000 0.02638 0.02646 0.01615 D75 -0.01043 0.00068 0.00000 0.05111 0.04988 0.03945 D76 -3.10861 -0.00004 0.00000 0.04163 0.04149 -3.06713 D77 2.67675 0.00012 0.00000 0.03685 0.03717 2.71392 D78 2.67662 0.00071 0.00000 0.06157 0.06060 2.73721 D79 -0.42157 -0.00001 0.00000 0.05210 0.05220 -0.36936 D80 0.07369 0.00066 0.00000 -0.07856 -0.07928 -0.00559 D81 2.23957 0.00058 0.00000 -0.08336 -0.08432 2.15526 D82 -2.00804 0.00062 0.00000 -0.08725 -0.08798 -2.09602 D83 -2.09453 0.00023 0.00000 -0.08965 -0.08951 -2.18404 D84 0.07135 0.00015 0.00000 -0.09445 -0.09454 -0.02319 D85 2.10693 0.00020 0.00000 -0.09833 -0.09820 2.00873 D86 2.15709 0.00054 0.00000 -0.08778 -0.08786 2.06923 D87 -1.96021 0.00046 0.00000 -0.09258 -0.09289 -2.05310 D88 0.07536 0.00050 0.00000 -0.09647 -0.09656 -0.02119 D89 0.00961 -0.00004 0.00000 -0.02416 -0.02539 -0.01578 D90 -2.98559 -0.00152 0.00000 -0.03671 -0.03960 -3.02519 D91 3.07552 0.00114 0.00000 -0.03682 -0.03517 3.04035 D92 0.08032 -0.00034 0.00000 -0.04938 -0.04938 0.03094 Item Value Threshold Converged? Maximum Force 0.027485 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.393050 0.001800 NO RMS Displacement 0.077398 0.001200 NO Predicted change in Energy=-1.048111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176815 0.188826 -0.791035 2 6 0 -2.085578 -0.134170 0.049441 3 6 0 -2.740397 2.491218 -0.308930 4 6 0 -3.493413 1.543075 -0.969121 5 1 0 -3.652761 -0.578305 -1.419287 6 1 0 -4.220166 1.836953 -1.742150 7 6 0 -0.565399 0.739268 -1.235097 8 1 0 0.174400 0.305414 -0.557754 9 6 0 -0.833268 2.138344 -1.429127 10 1 0 -0.359777 2.978002 -0.916036 11 1 0 -2.844331 3.556666 -0.572433 12 1 0 -1.698722 -1.163472 0.077829 13 6 0 -2.179467 2.184690 1.036338 14 1 0 -1.291798 2.835981 1.250464 15 1 0 -2.971762 2.466276 1.786956 16 6 0 -1.808771 0.717703 1.237062 17 1 0 -0.727565 0.636135 1.528325 18 1 0 -2.402317 0.295459 2.095743 19 6 0 -1.307885 2.292368 -2.826160 20 6 0 -0.909518 0.055433 -2.492104 21 8 0 -1.368093 0.994069 -3.424626 22 8 0 -0.818836 -1.096598 -2.887095 23 8 0 -1.610122 3.230453 -3.543670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414752 0.000000 3 C 2.392466 2.729446 0.000000 4 C 1.402119 2.415081 1.379079 0.000000 5 H 1.099871 2.193281 3.389288 2.174465 0.000000 6 H 2.170143 3.413442 2.161458 1.100958 2.501931 7 C 2.705489 2.173448 2.942402 3.047969 3.361805 8 H 3.361346 2.381054 3.651806 3.892798 4.021239 9 C 3.114481 2.986429 2.239755 2.764474 3.915332 10 H 3.966211 3.687295 2.504573 3.446956 4.872816 11 H 3.391264 3.818992 1.102459 2.152490 4.297523 12 H 2.183665 1.099966 3.819872 3.412098 2.530226 13 C 2.884002 2.521882 1.489412 2.481933 3.979301 14 H 3.837764 3.300657 2.156156 3.383085 4.935491 15 H 3.445992 3.250630 2.108765 2.953029 4.473615 16 C 2.502885 1.487532 2.530488 2.895945 3.483695 17 H 3.402696 2.150503 3.296715 3.835321 4.326668 18 H 2.990770 2.114771 3.273852 3.484312 3.831777 19 C 3.472682 3.842131 2.903116 2.964214 3.964656 20 C 2.837615 2.806869 3.748521 3.347994 3.012962 21 O 3.294797 3.722478 3.719171 3.293614 3.422493 22 O 3.406735 3.339782 4.817857 4.218988 3.233298 23 O 4.391244 4.945421 3.505358 3.608647 4.815810 6 7 8 9 10 6 H 0.000000 7 C 3.849589 0.000000 8 H 4.802147 1.092852 0.000000 9 C 3.414659 1.437642 2.265903 0.000000 10 H 4.109387 2.270685 2.748898 1.092008 0.000000 11 H 2.493707 3.683800 4.436619 2.605750 2.574087 12 H 4.321175 2.574610 2.463773 3.731208 4.464566 13 C 3.464877 3.139089 3.407858 2.809434 2.784310 14 H 4.304548 3.331948 3.438482 2.806627 2.362743 15 H 3.795939 4.231542 4.479433 3.876065 3.793480 16 C 3.992900 2.767311 2.706347 3.174648 3.441564 17 H 4.933177 2.770097 2.296659 3.318784 3.405071 18 H 4.517766 3.829587 3.698732 4.275845 4.520932 19 C 3.140678 2.344118 3.360182 1.483472 2.239996 20 C 3.833618 1.471772 2.231385 2.339712 3.365652 21 O 3.416943 2.345906 3.327534 2.361656 3.353463 22 O 4.635263 2.482686 2.894475 3.548342 4.549525 23 O 3.464051 3.553443 4.544895 2.503497 2.920883 11 12 13 14 15 11 H 0.000000 12 H 4.900506 0.000000 13 C 2.216417 3.515685 0.000000 14 H 2.500539 4.187634 1.121600 0.000000 15 H 2.602288 4.209134 1.127142 1.801883 0.000000 16 C 3.522266 2.212409 1.526353 2.180491 2.170815 17 H 4.174132 2.507123 2.179012 2.287988 2.907357 18 H 4.236745 2.587567 2.177428 2.898621 2.265406 19 C 3.006394 4.530865 3.961079 4.112741 4.907094 20 C 4.437033 2.951801 4.312355 4.678076 5.326853 21 O 4.108672 4.126922 4.687868 5.025427 5.647985 22 O 5.577916 3.093452 5.292588 5.727850 6.259066 23 O 3.233874 5.694707 4.732257 4.820856 5.554602 16 17 18 19 20 16 C 0.000000 17 H 1.122717 0.000000 18 H 1.126020 1.800783 0.000000 19 C 4.386369 4.694829 5.423151 0.000000 20 C 3.892805 4.066223 4.830570 2.296555 0.000000 21 O 4.690619 5.007006 5.659695 1.430862 1.400330 22 O 4.613061 4.744115 5.410537 3.424612 1.221236 23 O 5.404514 5.764939 6.406618 1.219086 3.417219 21 22 23 21 O 0.000000 22 O 2.227445 0.000000 23 O 2.252591 4.447538 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 0.894196 -0.733463 1.397778 2 6 0 1.377086 -1.332479 0.210546 3 6 0 1.273349 1.390661 0.364226 4 6 0 0.841047 0.666466 1.455333 5 1 0 0.415829 -1.338407 2.181949 6 1 0 0.316810 1.159286 2.288648 7 6 0 -0.275127 -0.679186 -1.041363 8 1 0 0.151089 -1.303734 -1.830415 9 6 0 -0.356767 0.756120 -1.034551 10 1 0 0.013467 1.441546 -1.799796 11 1 0 1.071477 2.473018 0.307951 12 1 0 1.272838 -2.417049 0.059660 13 6 0 2.392980 0.872973 -0.470503 14 1 0 2.353767 1.315870 -1.500207 15 1 0 3.345781 1.245796 0.002385 16 6 0 2.450014 -0.649627 -0.561006 17 1 0 2.414733 -0.967193 -1.637296 18 1 0 3.435395 -1.012401 -0.154385 19 6 0 -1.553797 1.111801 -0.233739 20 6 0 -1.391810 -1.179010 -0.223248 21 8 0 -2.133933 -0.096956 0.265973 22 8 0 -1.818021 -2.291016 0.047314 23 8 0 -2.135322 2.145189 0.049297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2514239 0.8445867 0.6418443 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0804013561 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) = -0.479535741473E-01 A.U. after 16 cycles Convg = 0.3682D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020157700 -0.004466629 0.014042282 2 6 -0.024745903 0.007866509 -0.014887479 3 6 0.004765778 0.006983535 0.004255531 4 6 -0.003086333 -0.008624065 -0.004818892 5 1 0.000859466 -0.000280236 0.000596678 6 1 -0.000154528 -0.000150600 -0.000430452 7 6 -0.001476657 0.037172145 0.006433826 8 1 -0.000237050 0.002347748 0.001349652 9 6 0.004979026 -0.033383157 0.004917344 10 1 -0.002720386 -0.002522045 0.002683016 11 1 0.001132505 0.000119565 0.000870074 12 1 0.000288361 -0.000364221 -0.000823708 13 6 0.001181225 -0.000993010 0.000112495 14 1 0.000340286 -0.000091155 -0.000882186 15 1 0.000571659 -0.000005370 0.000430090 16 6 0.001402549 0.002622574 -0.001974183 17 1 -0.000006108 -0.000029953 -0.000281220 18 1 -0.000182363 0.000787895 0.000224730 19 6 -0.000146933 -0.015702146 -0.000973625 20 6 0.002751663 -0.000992391 -0.009062938 21 8 -0.002851369 0.015810863 -0.001352855 22 8 -0.002026245 -0.003900179 -0.000633957 23 8 -0.000796346 -0.002205676 0.000205776 ------------------------------------------------------------------- Cartesian Forces: Max 0.037172145 RMS 0.008494050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027420938 RMS 0.003673500 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. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13589 -0.01301 -0.00589 0.00714 0.00899 Eigenvalues --- 0.01039 0.01243 0.01419 0.01539 0.01573 Eigenvalues --- 0.01992 0.02197 0.02316 0.02660 0.02789 Eigenvalues --- 0.03041 0.03111 0.03299 0.03529 0.03748 Eigenvalues --- 0.03862 0.03976 0.04217 0.04433 0.04878 Eigenvalues --- 0.05104 0.05856 0.06757 0.07338 0.07489 Eigenvalues --- 0.08007 0.08660 0.09166 0.09384 0.09536 Eigenvalues --- 0.09989 0.12056 0.12732 0.14745 0.18313 Eigenvalues --- 0.21142 0.24852 0.26391 0.28313 0.31610 Eigenvalues --- 0.34126 0.34581 0.36653 0.39339 0.39757 Eigenvalues --- 0.40028 0.40049 0.40190 0.40564 0.40817 Eigenvalues --- 0.41214 0.44353 0.45529 0.46847 0.55166 Eigenvalues --- 0.57621 1.10437 1.13040 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.62132 0.60071 -0.20867 -0.15289 0.13656 R1 D78 D60 D79 D6 1 -0.13164 0.08821 -0.08480 0.08374 -0.08319 RFO step: Lambda0=4.215966838D-04 Lambda=-1.68085773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.07977409 RMS(Int)= 0.00336469 Iteration 2 RMS(Cart)= 0.00408965 RMS(Int)= 0.00105888 Iteration 3 RMS(Cart)= 0.00001103 RMS(Int)= 0.00105885 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67349 -0.02387 0.00000 -0.07444 -0.07392 2.59957 R2 2.64962 -0.00164 0.00000 -0.00159 0.00003 2.64965 R3 2.07846 -0.00052 0.00000 0.00221 0.00221 2.08067 R4 4.10722 0.00092 0.00000 0.00633 0.00607 4.11329 R5 2.07864 0.00042 0.00000 0.00448 0.00448 2.08312 R6 2.81103 -0.00028 0.00000 0.00332 0.00274 2.81377 R7 2.60608 0.00666 0.00000 0.04724 0.04825 2.65433 R8 4.23252 -0.00368 0.00000 -0.15993 -0.15952 4.07300 R9 2.08335 -0.00020 0.00000 -0.00130 -0.00130 2.08204 R10 2.81458 -0.00370 0.00000 -0.00223 -0.00312 2.81146 R11 2.08051 0.00036 0.00000 -0.00158 -0.00158 2.07893 R12 2.06519 -0.00026 0.00000 0.00054 0.00054 2.06573 R13 2.71675 -0.02742 0.00000 -0.11591 -0.11639 2.60036 R14 2.78125 0.01318 0.00000 0.07637 0.07620 2.85744 R15 2.06360 -0.00186 0.00000 -0.00050 -0.00050 2.06310 R16 2.80336 0.00340 0.00000 0.00811 0.00780 2.81116 R17 2.11952 0.00005 0.00000 -0.00048 -0.00048 2.11903 R18 2.12999 -0.00012 0.00000 -0.00072 -0.00072 2.12927 R19 2.88439 -0.00647 0.00000 -0.01041 -0.01225 2.87214 R20 2.12163 -0.00008 0.00000 0.00067 0.00067 2.12230 R21 2.12787 -0.00003 0.00000 -0.00011 -0.00011 2.12776 R22 4.33986 -0.01142 0.00000 -0.02436 -0.02395 4.31591 R23 2.70394 -0.01010 0.00000 0.01846 0.01858 2.72251 R24 2.30374 -0.00162 0.00000 0.00690 0.00690 2.31064 R25 2.64624 0.00618 0.00000 -0.01260 -0.01222 2.63402 R26 2.30780 0.00373 0.00000 0.00175 0.00175 2.30955 A1 2.06024 0.00250 0.00000 0.00700 0.00548 2.06571 A2 2.11050 -0.00222 0.00000 -0.00782 -0.00704 2.10346 A3 2.09833 -0.00030 0.00000 0.00153 0.00217 2.10050 A4 1.66758 0.00085 0.00000 -0.00477 -0.00514 1.66244 A5 2.09468 -0.00209 0.00000 -0.01045 -0.00985 2.08483 A6 2.07955 0.00405 0.00000 0.03835 0.03835 2.11790 A7 1.71663 0.00095 0.00000 0.00930 0.01044 1.72707 A8 1.68259 -0.00271 0.00000 -0.03680 -0.03758 1.64502 A9 2.03738 -0.00158 0.00000 -0.01487 -0.01587 2.02151 A10 1.68826 -0.00284 0.00000 0.03206 0.02968 1.71793 A11 2.09271 0.00202 0.00000 0.01684 0.01702 2.10973 A12 2.09040 0.00078 0.00000 -0.00436 -0.00447 2.08593 A13 1.68403 0.00136 0.00000 0.01709 0.01756 1.70159 A14 1.66959 -0.00017 0.00000 -0.03082 -0.02966 1.63993 A15 2.03788 -0.00217 0.00000 -0.01978 -0.02008 2.01780 A16 2.07139 -0.00413 0.00000 -0.02006 -0.02106 2.05034 A17 2.08984 0.00171 0.00000 0.01345 0.01387 2.10371 A18 2.10953 0.00231 0.00000 0.00550 0.00597 2.11550 A19 1.51840 0.00121 0.00000 0.02388 0.02258 1.54099 A20 1.91828 0.00068 0.00000 -0.04781 -0.05063 1.86765 A21 1.72593 -0.00257 0.00000 0.04659 0.04882 1.77475 A22 2.20946 -0.00176 0.00000 -0.03366 -0.03172 2.17774 A23 2.09806 0.00018 0.00000 0.02649 0.02511 2.12318 A24 1.86851 0.00174 0.00000 -0.00092 -0.00162 1.86689 A25 1.81778 0.00297 0.00000 0.07159 0.07077 1.88855 A26 1.58386 -0.00247 0.00000 -0.01909 -0.01939 1.56447 A27 1.75404 -0.00206 0.00000 -0.09100 -0.09104 1.66300 A28 2.21941 -0.00129 0.00000 0.00026 0.00110 2.22051 A29 1.86268 0.00246 0.00000 0.02575 0.02649 1.88916 A30 2.09598 -0.00046 0.00000 -0.01132 -0.01353 2.08245 A31 1.92942 -0.00001 0.00000 -0.00648 -0.00539 1.92404 A32 1.86017 0.00181 0.00000 0.01527 0.01540 1.87557 A33 1.99111 -0.00289 0.00000 -0.01702 -0.01901 1.97210 A34 1.85888 -0.00035 0.00000 -0.00039 -0.00069 1.85819 A35 1.91854 0.00116 0.00000 0.00639 0.00606 1.92461 A36 1.89995 0.00046 0.00000 0.00370 0.00513 1.90508 A37 1.98255 0.00069 0.00000 0.00296 0.00174 1.98429 A38 1.92274 -0.00020 0.00000 -0.00685 -0.00690 1.91584 A39 1.87130 0.00015 0.00000 0.00519 0.00601 1.87731 A40 1.91540 -0.00064 0.00000 0.00499 0.00499 1.92040 A41 1.90993 -0.00023 0.00000 -0.00493 -0.00419 1.90574 A42 1.85725 0.00022 0.00000 -0.00174 -0.00192 1.85533 A43 1.27279 -0.00019 0.00000 -0.00598 -0.00613 1.26667 A44 1.88929 0.00455 0.00000 -0.00155 -0.00192 1.88737 A45 2.36525 -0.00032 0.00000 0.01955 0.01926 2.38451 A46 2.64276 0.00050 0.00000 -0.01558 -0.01551 2.62725 A47 2.02819 -0.00422 0.00000 -0.01825 -0.01765 2.01054 A48 1.27889 -0.00400 0.00000 -0.01923 -0.01924 1.25965 A49 1.91121 -0.00355 0.00000 -0.00578 -0.00587 1.90535 A50 2.34225 0.00263 0.00000 -0.01197 -0.01178 2.33047 A51 2.65659 0.00146 0.00000 0.02973 0.02960 2.68619 A52 2.02778 0.00099 0.00000 0.01783 0.01775 2.04553 D1 -1.16012 0.00118 0.00000 0.00294 0.00479 -1.15532 D2 -2.95755 0.00003 0.00000 -0.00265 -0.00207 -2.95962 D3 0.59420 -0.00066 0.00000 -0.03488 -0.03506 0.55914 D4 1.80206 0.00107 0.00000 0.00762 0.00893 1.81099 D5 0.00463 -0.00008 0.00000 0.00203 0.00206 0.00669 D6 -2.72681 -0.00077 0.00000 -0.03020 -0.03092 -2.75773 D7 -0.01242 0.00010 0.00000 0.00480 0.00490 -0.00752 D8 2.96196 -0.00048 0.00000 -0.00211 -0.00247 2.95949 D9 -2.97590 0.00042 0.00000 0.00116 0.00176 -2.97414 D10 -0.00152 -0.00017 0.00000 -0.00574 -0.00561 -0.00713 D11 -3.01538 0.00081 0.00000 0.07487 0.07380 -2.94159 D12 1.03349 0.00207 0.00000 0.11176 0.10924 1.14273 D13 -0.91892 0.00109 0.00000 0.10669 0.10660 -0.81231 D14 -0.89510 -0.00096 0.00000 0.06489 0.06454 -0.83055 D15 -3.12942 0.00031 0.00000 0.10178 0.09999 -3.02943 D16 1.20136 -0.00067 0.00000 0.09670 0.09735 1.29872 D17 1.16953 -0.00300 0.00000 0.04311 0.04186 1.21140 D18 -1.06479 -0.00174 0.00000 0.08000 0.07731 -0.98748 D19 -3.01719 -0.00272 0.00000 0.07492 0.07467 -2.94252 D20 -0.55596 -0.00066 0.00000 0.08331 0.08358 -0.47238 D21 -2.71282 -0.00018 0.00000 0.07985 0.08106 -2.63175 D22 1.55628 -0.00042 0.00000 0.08257 0.08360 1.63988 D23 1.18968 -0.00040 0.00000 0.06433 0.06209 1.25177 D24 -0.96718 0.00008 0.00000 0.06087 0.05957 -0.90761 D25 -2.98127 -0.00016 0.00000 0.06360 0.06211 -2.91916 D26 2.98257 -0.00115 0.00000 0.05163 0.05092 3.03349 D27 0.82571 -0.00067 0.00000 0.04817 0.04840 0.87411 D28 -1.18838 -0.00091 0.00000 0.05090 0.05094 -1.13744 D29 1.17344 -0.00136 0.00000 -0.04398 -0.04471 1.12873 D30 -1.79899 -0.00070 0.00000 -0.03774 -0.03804 -1.83703 D31 2.94469 -0.00102 0.00000 -0.00027 -0.00048 2.94421 D32 -0.02773 -0.00036 0.00000 0.00596 0.00618 -0.02155 D33 -0.58030 0.00038 0.00000 -0.02615 -0.02667 -0.60697 D34 2.73046 0.00104 0.00000 -0.01992 -0.02000 2.71046 D35 -0.98627 0.00072 0.00000 0.11497 0.11799 -0.86827 D36 3.04928 0.00224 0.00000 0.10537 0.10712 -3.12678 D37 0.94054 0.00352 0.00000 0.13268 0.13167 1.07222 D38 -3.10234 -0.00106 0.00000 0.08757 0.08951 -3.01283 D39 0.93321 0.00047 0.00000 0.07796 0.07864 1.01185 D40 -1.17553 0.00175 0.00000 0.10528 0.10319 -1.07234 D41 1.12452 0.00096 0.00000 0.11040 0.11259 1.23711 D42 -1.12312 0.00248 0.00000 0.10080 0.10172 -1.02140 D43 3.05133 0.00376 0.00000 0.12811 0.12627 -3.10559 D44 2.74113 -0.00242 0.00000 0.06657 0.06611 2.80724 D45 -1.52878 -0.00183 0.00000 0.07131 0.07111 -1.45767 D46 0.56850 -0.00175 0.00000 0.07619 0.07646 0.64496 D47 0.97676 0.00086 0.00000 0.04850 0.05008 1.02684 D48 2.99003 0.00144 0.00000 0.05324 0.05508 3.04511 D49 -1.19588 0.00152 0.00000 0.05812 0.06044 -1.13544 D50 -0.77213 -0.00018 0.00000 0.04922 0.04904 -0.72309 D51 1.24114 0.00040 0.00000 0.05396 0.05404 1.29518 D52 -2.94477 0.00048 0.00000 0.05884 0.05940 -2.88537 D53 -0.03670 0.00210 0.00000 -0.11154 -0.11192 -0.14862 D54 1.74364 0.00076 0.00000 -0.07736 -0.07753 1.66611 D55 -1.88295 0.00237 0.00000 -0.04780 -0.04851 -1.93145 D56 -1.80838 0.00083 0.00000 -0.08649 -0.08639 -1.89477 D57 -0.02803 -0.00052 0.00000 -0.05232 -0.05201 -0.08004 D58 2.62856 0.00110 0.00000 -0.02275 -0.02298 2.60558 D59 1.82104 0.00026 0.00000 -0.07898 -0.07866 1.74238 D60 -2.68180 -0.00108 0.00000 -0.04481 -0.04428 -2.72607 D61 -0.02520 0.00053 0.00000 -0.01524 -0.01525 -0.04045 D62 2.00790 -0.00004 0.00000 -0.02356 -0.02600 1.98190 D63 1.99381 -0.00067 0.00000 -0.03463 -0.03616 1.95765 D64 -1.21951 0.00064 0.00000 -0.03238 -0.03350 -1.25301 D65 -2.67476 -0.00011 0.00000 0.03634 0.03613 -2.63863 D66 -2.68885 -0.00074 0.00000 0.02527 0.02597 -2.66288 D67 0.38102 0.00057 0.00000 0.02751 0.02863 0.40965 D68 0.01628 -0.00027 0.00000 0.00995 0.01000 0.02628 D69 0.00219 -0.00090 0.00000 -0.00112 -0.00015 0.00203 D70 3.07206 0.00041 0.00000 0.00112 0.00250 3.07456 D71 -1.87542 -0.00340 0.00000 -0.04052 -0.03770 -1.91312 D72 -1.85212 -0.00287 0.00000 -0.02439 -0.02275 -1.87488 D73 1.32449 -0.00332 0.00000 -0.01455 -0.01159 1.31290 D74 0.01615 -0.00023 0.00000 0.01034 0.01069 0.02685 D75 0.03945 0.00031 0.00000 0.02647 0.02564 0.06509 D76 -3.06713 -0.00014 0.00000 0.03631 0.03681 -3.03032 D77 2.71392 0.00089 0.00000 0.04023 0.04069 2.75461 D78 2.73721 0.00143 0.00000 0.05637 0.05564 2.79286 D79 -0.36936 0.00098 0.00000 0.06620 0.06681 -0.30255 D80 -0.00559 -0.00065 0.00000 -0.10950 -0.10853 -0.11413 D81 2.15526 -0.00090 0.00000 -0.11250 -0.11249 2.04277 D82 -2.09602 -0.00112 0.00000 -0.11458 -0.11437 -2.21039 D83 -2.18404 0.00062 0.00000 -0.09318 -0.09207 -2.27610 D84 -0.02319 0.00037 0.00000 -0.09618 -0.09602 -0.11921 D85 2.00873 0.00014 0.00000 -0.09826 -0.09790 1.91082 D86 2.06923 0.00013 0.00000 -0.09841 -0.09765 1.97158 D87 -2.05310 -0.00012 0.00000 -0.10141 -0.10160 -2.15471 D88 -0.02119 -0.00035 0.00000 -0.10349 -0.10349 -0.12468 D89 -0.01578 0.00045 0.00000 -0.00896 -0.00859 -0.02437 D90 -3.02519 -0.00057 0.00000 0.01373 0.01344 -3.01174 D91 3.04035 0.00022 0.00000 -0.04292 -0.04113 2.99922 D92 0.03094 -0.00081 0.00000 -0.02023 -0.01909 0.01185 Item Value Threshold Converged? Maximum Force 0.027421 0.000450 NO RMS Force 0.003673 0.000300 NO Maximum Displacement 0.324576 0.001800 NO RMS Displacement 0.080498 0.001200 NO Predicted change in Energy=-1.023102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165390 0.141236 -0.761857 2 6 0 -2.112773 -0.127909 0.081901 3 6 0 -2.713982 2.466919 -0.382844 4 6 0 -3.487906 1.481574 -1.017718 5 1 0 -3.631339 -0.665013 -1.349347 6 1 0 -4.203709 1.742525 -1.811315 7 6 0 -0.586861 0.694339 -1.234666 8 1 0 0.168884 0.239820 -0.588749 9 6 0 -0.825503 2.046000 -1.332563 10 1 0 -0.361662 2.842634 -0.747642 11 1 0 -2.791441 3.525102 -0.679739 12 1 0 -1.732465 -1.159455 0.162086 13 6 0 -2.195912 2.220379 0.989835 14 1 0 -1.340989 2.911244 1.211697 15 1 0 -3.017307 2.485884 1.713993 16 6 0 -1.778701 0.776581 1.216521 17 1 0 -0.677972 0.723710 1.433074 18 1 0 -2.300372 0.379970 2.132137 19 6 0 -1.298490 2.336576 -2.712708 20 6 0 -0.966804 0.081814 -2.563910 21 8 0 -1.418939 1.086182 -3.418116 22 8 0 -0.894837 -1.049520 -3.020622 23 8 0 -1.557891 3.333196 -3.371912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375634 0.000000 3 C 2.399212 2.703807 0.000000 4 C 1.402136 2.385495 1.404609 0.000000 5 H 1.101041 2.154761 3.403626 2.176783 0.000000 6 H 2.177979 3.384494 2.187364 1.100121 2.517391 7 C 2.679233 2.176660 2.896945 3.013780 3.336141 8 H 3.340220 2.406440 3.648737 3.885625 3.979815 9 C 3.070652 2.895453 2.155340 2.739725 3.901614 10 H 3.893411 3.546640 2.409907 3.420355 4.832848 11 H 3.405456 3.792779 1.101770 2.185246 4.325606 12 H 2.144468 1.102340 3.796171 3.383570 2.476818 13 C 2.886372 2.519069 1.487759 2.499069 3.982173 14 H 3.859572 3.332948 2.150604 3.409325 4.959261 15 H 3.413082 3.211513 2.118747 2.948278 4.437255 16 C 2.498109 1.488983 2.507980 2.900038 3.477663 17 H 3.368122 2.146993 3.237541 3.804795 4.288683 18 H 3.029926 2.120520 3.294171 3.541942 3.870943 19 C 3.480037 3.813998 2.729262 2.897855 4.038623 20 C 2.843362 2.890941 3.674017 3.272001 3.022029 21 O 3.316434 3.769024 3.577213 3.193568 3.498743 22 O 3.416918 3.458089 4.757363 4.140298 3.229465 23 O 4.425500 4.920971 3.319866 3.563101 4.937168 6 7 8 9 10 6 H 0.000000 7 C 3.809568 0.000000 8 H 4.782505 1.093136 0.000000 9 C 3.425431 1.376053 2.191883 0.000000 10 H 4.135573 2.214290 2.661084 1.091744 0.000000 11 H 2.540186 3.630611 4.423220 2.545355 2.524717 12 H 4.292184 2.588412 2.477267 3.651232 4.327058 13 C 3.479372 3.141059 3.465083 2.702214 2.602019 14 H 4.324312 3.386454 3.557785 2.736353 2.191529 15 H 3.793142 4.220343 4.527608 3.778757 3.638594 16 C 3.997687 2.726823 2.709280 3.002972 3.183475 17 H 4.898455 2.669457 2.244791 3.069033 3.057027 18 H 4.585854 3.790820 3.676967 4.117650 4.256341 19 C 3.099307 2.321200 3.325774 1.487599 2.234999 20 C 3.715093 1.512095 2.283859 2.322543 3.359635 21 O 3.281394 2.369251 3.353032 2.371276 3.366659 22 O 4.495172 2.515061 2.950916 3.526556 4.538676 23 O 3.459198 3.531895 4.505188 2.520359 2.925475 11 12 13 14 15 11 H 0.000000 12 H 4.875980 0.000000 13 C 2.201007 3.510446 0.000000 14 H 2.461333 4.222030 1.121344 0.000000 15 H 2.619340 4.165061 1.126760 1.800910 0.000000 16 C 3.489386 2.205041 1.519870 2.179083 2.168719 17 H 4.096160 2.504731 2.177297 2.296498 2.942220 18 H 4.247311 2.563874 2.168611 2.859192 2.263563 19 C 2.788271 4.546978 3.811520 3.966485 4.751032 20 C 4.328467 3.091608 4.325883 4.732958 5.318323 21 O 3.915457 4.237810 4.617372 4.977158 5.554502 22 O 5.477591 3.292922 5.335616 5.813710 6.278577 23 O 2.967535 5.718700 4.546456 4.608097 5.358569 16 17 18 19 20 16 C 0.000000 17 H 1.123074 0.000000 18 H 1.125964 1.799730 0.000000 19 C 4.254765 4.491535 5.320207 0.000000 20 C 3.928553 4.058489 4.890823 2.283880 0.000000 21 O 4.658878 4.920820 5.664007 1.440693 1.393861 22 O 4.697791 4.798623 5.529005 3.423945 1.222163 23 O 5.257257 5.538191 6.290260 1.222738 3.402019 21 22 23 21 O 0.000000 22 O 2.234705 0.000000 23 O 2.251780 4.446487 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 0.892744 -0.879716 1.348639 2 6 0 1.393557 -1.362889 0.162006 3 6 0 1.200582 1.319592 0.440620 4 6 0 0.781325 0.508843 1.508251 5 1 0 0.436958 -1.562411 2.082449 6 1 0 0.232567 0.930909 2.363231 7 6 0 -0.276006 -0.675260 -1.053549 8 1 0 0.113812 -1.282917 -1.874366 9 6 0 -0.259548 0.700256 -1.018810 10 1 0 0.194073 1.373970 -1.748360 11 1 0 0.971321 2.397131 0.424938 12 1 0 1.329900 -2.442022 -0.053801 13 6 0 2.360896 0.896822 -0.389056 14 1 0 2.352126 1.436522 -1.371939 15 1 0 3.296650 1.223966 0.146603 16 6 0 2.414191 -0.605419 -0.613632 17 1 0 2.307112 -0.834839 -1.707796 18 1 0 3.427416 -0.989658 -0.307804 19 6 0 -1.438452 1.160437 -0.236907 20 6 0 -1.460929 -1.123315 -0.227936 21 8 0 -2.119392 -0.001923 0.273815 22 8 0 -1.954527 -2.215181 0.012633 23 8 0 -1.965094 2.231261 0.029688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559585 0.8640332 0.6552519 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 469.1494283167 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) = -0.480191056910E-01 A.U. after 15 cycles Convg = 0.7901D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010706625 0.004812323 -0.008658297 2 6 0.007749522 -0.007148016 0.010763533 3 6 -0.015571022 -0.007635274 -0.004418102 4 6 0.008830542 0.012419624 0.007066746 5 1 -0.000900456 0.000417204 -0.000618054 6 1 0.000807972 0.000289608 0.000501789 7 6 0.006324435 -0.028296681 -0.009132099 8 1 -0.001603037 -0.004361975 -0.000501648 9 6 -0.003220941 0.030252888 -0.010284687 10 1 0.001213174 0.001025231 0.001557127 11 1 -0.001644816 -0.000405537 -0.001477583 12 1 0.001474341 -0.000508348 0.000288210 13 6 -0.000796318 -0.000559926 0.001006863 14 1 0.000521725 0.000070415 0.000574693 15 1 0.000118642 0.000104454 -0.000092637 16 6 0.001515326 -0.001392494 0.002269513 17 1 0.000034921 0.000109576 0.000182913 18 1 -0.000223836 0.000105576 0.000048148 19 6 -0.003204358 -0.008978381 -0.016003667 20 6 0.009680747 -0.002487346 0.010696302 21 8 0.000766232 0.019355015 0.007250541 22 8 -0.002318848 0.001888532 0.001615892 23 8 0.001152680 -0.009076466 0.007364506 ------------------------------------------------------------------- Cartesian Forces: Max 0.030252888 RMS 0.007788029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023672722 RMS 0.003496351 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. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13571 -0.01498 -0.00561 0.00760 0.00898 Eigenvalues --- 0.01050 0.01240 0.01446 0.01567 0.01602 Eigenvalues --- 0.02056 0.02187 0.02304 0.02652 0.02788 Eigenvalues --- 0.03019 0.03077 0.03297 0.03516 0.03742 Eigenvalues --- 0.03855 0.04063 0.04303 0.04475 0.04865 Eigenvalues --- 0.05544 0.06118 0.06757 0.07335 0.07489 Eigenvalues --- 0.07974 0.08683 0.09132 0.09517 0.09617 Eigenvalues --- 0.10107 0.11950 0.12831 0.14525 0.19106 Eigenvalues --- 0.21278 0.25159 0.27137 0.28200 0.31851 Eigenvalues --- 0.34196 0.36192 0.36630 0.39370 0.39772 Eigenvalues --- 0.40027 0.40048 0.40192 0.40569 0.41077 Eigenvalues --- 0.41316 0.44332 0.45451 0.46784 0.55383 Eigenvalues --- 0.57544 1.10387 1.13184 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.62328 -0.59572 0.21562 0.15206 -0.13674 R1 D78 D79 D6 D66 1 0.13197 -0.08826 -0.08350 0.08343 0.08259 RFO step: Lambda0=6.569679636D-06 Lambda=-1.81925178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.07439522 RMS(Int)= 0.00282635 Iteration 2 RMS(Cart)= 0.00367324 RMS(Int)= 0.00095309 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00095307 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59957 0.01402 0.00000 0.05294 0.05351 2.65308 R2 2.64965 0.00146 0.00000 -0.00547 -0.00488 2.64477 R3 2.08067 0.00041 0.00000 -0.00028 -0.00028 2.08039 R4 4.11329 0.00307 0.00000 -0.00366 -0.00381 4.10948 R5 2.08312 0.00101 0.00000 0.00061 0.00061 2.08373 R6 2.81377 0.00187 0.00000 -0.00302 -0.00316 2.81061 R7 2.65433 -0.01469 0.00000 -0.05161 -0.05163 2.60270 R8 4.07300 0.00678 0.00000 0.04136 0.04088 4.11388 R9 2.08204 0.00012 0.00000 0.00191 0.00191 2.08395 R10 2.81146 0.00474 0.00000 0.00693 0.00730 2.81876 R11 2.07893 -0.00082 0.00000 0.00106 0.00106 2.07999 R12 2.06573 0.00041 0.00000 -0.00054 -0.00054 2.06519 R13 2.60036 0.02367 0.00000 0.10265 0.10097 2.70133 R14 2.85744 -0.01234 0.00000 -0.07049 -0.07112 2.78632 R15 2.06310 0.00210 0.00000 0.00063 0.00063 2.06373 R16 2.81116 -0.00326 0.00000 0.01366 0.01366 2.82481 R17 2.11903 0.00055 0.00000 0.00032 0.00032 2.11935 R18 2.12927 -0.00012 0.00000 0.00014 0.00014 2.12941 R19 2.87214 0.00488 0.00000 0.00241 0.00274 2.87488 R20 2.12230 0.00006 0.00000 0.00069 0.00069 2.12299 R21 2.12776 0.00011 0.00000 -0.00055 -0.00055 2.12721 R22 4.31591 0.00343 0.00000 -0.00098 -0.00017 4.31574 R23 2.72251 -0.01684 0.00000 -0.13818 -0.13819 2.58432 R24 2.31064 -0.01161 0.00000 -0.00307 -0.00307 2.30757 R25 2.63402 0.00466 0.00000 0.09455 0.09483 2.72885 R26 2.30955 -0.00249 0.00000 -0.01229 -0.01229 2.29726 A1 2.06571 -0.00093 0.00000 -0.00147 -0.00164 2.06407 A2 2.10346 0.00152 0.00000 0.00091 0.00096 2.10441 A3 2.10050 -0.00052 0.00000 0.00150 0.00155 2.10205 A4 1.66244 -0.00073 0.00000 0.00822 0.00729 1.66974 A5 2.08483 0.00292 0.00000 0.01056 0.01064 2.09547 A6 2.11790 -0.00405 0.00000 -0.00095 -0.00116 2.11674 A7 1.72707 -0.00186 0.00000 -0.01831 -0.01732 1.70975 A8 1.64502 0.00241 0.00000 -0.00221 -0.00259 1.64242 A9 2.02151 0.00114 0.00000 -0.00545 -0.00528 2.01623 A10 1.71793 0.00204 0.00000 0.04013 0.03973 1.75766 A11 2.10973 -0.00204 0.00000 -0.00980 -0.01007 2.09966 A12 2.08593 -0.00046 0.00000 -0.00081 -0.00050 2.08542 A13 1.70159 -0.00079 0.00000 0.00936 0.01064 1.71223 A14 1.63993 -0.00072 0.00000 -0.04225 -0.04344 1.59650 A15 2.01780 0.00229 0.00000 0.00692 0.00703 2.02483 A16 2.05034 0.00476 0.00000 0.00631 0.00558 2.05592 A17 2.10371 -0.00176 0.00000 -0.00434 -0.00406 2.09965 A18 2.11550 -0.00285 0.00000 -0.00132 -0.00092 2.11458 A19 1.54099 -0.00112 0.00000 -0.02482 -0.02180 1.51919 A20 1.86765 -0.00235 0.00000 -0.04795 -0.04928 1.81838 A21 1.77475 0.00358 0.00000 0.08868 0.08928 1.86403 A22 2.17774 0.00361 0.00000 0.04537 0.04444 2.22218 A23 2.12318 -0.00097 0.00000 -0.02736 -0.02739 2.09579 A24 1.86689 -0.00250 0.00000 -0.02287 -0.02169 1.84520 A25 1.88855 -0.00204 0.00000 0.00801 0.00531 1.89386 A26 1.56447 0.00023 0.00000 -0.00620 -0.00581 1.55867 A27 1.66300 0.00265 0.00000 -0.01579 -0.01260 1.65040 A28 2.22051 0.00081 0.00000 -0.03875 -0.03836 2.18215 A29 1.88916 -0.00323 0.00000 -0.00943 -0.01039 1.87877 A30 2.08245 0.00232 0.00000 0.05806 0.05832 2.14077 A31 1.92404 0.00010 0.00000 0.00483 0.00510 1.92914 A32 1.87557 -0.00121 0.00000 -0.00594 -0.00568 1.86990 A33 1.97210 0.00230 0.00000 0.00528 0.00443 1.97653 A34 1.85819 0.00029 0.00000 0.00112 0.00099 1.85918 A35 1.92461 -0.00073 0.00000 -0.00692 -0.00720 1.91741 A36 1.90508 -0.00089 0.00000 0.00143 0.00222 1.90731 A37 1.98429 -0.00129 0.00000 -0.00860 -0.00945 1.97484 A38 1.91584 0.00014 0.00000 -0.00229 -0.00199 1.91384 A39 1.87731 0.00081 0.00000 0.01013 0.01034 1.88765 A40 1.92040 0.00139 0.00000 0.00171 0.00140 1.92180 A41 1.90574 -0.00085 0.00000 -0.00001 0.00080 1.90654 A42 1.85533 -0.00017 0.00000 -0.00021 -0.00034 1.85499 A43 1.26667 0.00103 0.00000 -0.00711 -0.00704 1.25962 A44 1.88737 -0.00011 0.00000 0.01447 0.01435 1.90172 A45 2.38451 -0.00089 0.00000 -0.04146 -0.04233 2.34217 A46 2.62725 -0.00003 0.00000 0.05318 0.05288 2.68013 A47 2.01054 0.00101 0.00000 0.02811 0.02866 2.03920 A48 1.25965 0.00471 0.00000 0.03858 0.03807 1.29772 A49 1.90535 -0.00251 0.00000 -0.00402 -0.00414 1.90120 A50 2.33047 -0.00108 0.00000 0.01926 0.01953 2.35000 A51 2.68619 -0.00348 0.00000 -0.05841 -0.05800 2.62819 A52 2.04553 0.00356 0.00000 -0.01695 -0.01737 2.02816 D1 -1.15532 -0.00197 0.00000 -0.02350 -0.02256 -1.17789 D2 -2.95962 -0.00002 0.00000 -0.00942 -0.00911 -2.96873 D3 0.55914 -0.00031 0.00000 -0.02111 -0.02127 0.53787 D4 1.81099 -0.00154 0.00000 -0.01733 -0.01677 1.79422 D5 0.00669 0.00041 0.00000 -0.00326 -0.00332 0.00337 D6 -2.75773 0.00012 0.00000 -0.01495 -0.01548 -2.77321 D7 -0.00752 -0.00028 0.00000 -0.00893 -0.00921 -0.01673 D8 2.95949 0.00037 0.00000 -0.00492 -0.00540 2.95409 D9 -2.97414 -0.00092 0.00000 -0.01502 -0.01493 -2.98907 D10 -0.00713 -0.00027 0.00000 -0.01101 -0.01112 -0.01825 D11 -2.94159 -0.00101 0.00000 0.10242 0.10278 -2.83880 D12 1.14273 -0.00402 0.00000 0.07196 0.07084 1.21357 D13 -0.81231 -0.00193 0.00000 0.07712 0.07793 -0.73438 D14 -0.83055 0.00145 0.00000 0.11159 0.11195 -0.71860 D15 -3.02943 -0.00155 0.00000 0.08114 0.08001 -2.94942 D16 1.29872 0.00054 0.00000 0.08629 0.08710 1.38582 D17 1.21140 0.00283 0.00000 0.10253 0.10331 1.31470 D18 -0.98748 -0.00017 0.00000 0.07207 0.07136 -0.91611 D19 -2.94252 0.00192 0.00000 0.07722 0.07846 -2.86406 D20 -0.47238 0.00186 0.00000 0.07073 0.07044 -0.40194 D21 -2.63175 0.00086 0.00000 0.07648 0.07689 -2.55486 D22 1.63988 0.00054 0.00000 0.07238 0.07266 1.71254 D23 1.25177 0.00182 0.00000 0.07891 0.07724 1.32900 D24 -0.90761 0.00082 0.00000 0.08466 0.08369 -0.82392 D25 -2.91916 0.00051 0.00000 0.08056 0.07946 -2.83970 D26 3.03349 0.00117 0.00000 0.05620 0.05557 3.08906 D27 0.87411 0.00017 0.00000 0.06195 0.06203 0.93614 D28 -1.13744 -0.00015 0.00000 0.05785 0.05780 -1.07964 D29 1.12873 0.00101 0.00000 -0.03137 -0.03269 1.09604 D30 -1.83703 0.00023 0.00000 -0.03510 -0.03621 -1.87324 D31 2.94421 0.00078 0.00000 0.00315 0.00294 2.94715 D32 -0.02155 0.00000 0.00000 -0.00058 -0.00058 -0.02213 D33 -0.60697 0.00074 0.00000 -0.00556 -0.00518 -0.61215 D34 2.71046 -0.00004 0.00000 -0.00929 -0.00870 2.70176 D35 -0.86827 -0.00060 0.00000 0.09845 0.09944 -0.76884 D36 -3.12678 -0.00105 0.00000 0.14100 0.14205 -2.98473 D37 1.07222 -0.00352 0.00000 0.08398 0.08453 1.15675 D38 -3.01283 0.00121 0.00000 0.09609 0.09610 -2.91673 D39 1.01185 0.00077 0.00000 0.13863 0.13871 1.15056 D40 -1.07234 -0.00171 0.00000 0.08161 0.08120 -0.99115 D41 1.23711 -0.00088 0.00000 0.09537 0.09534 1.33245 D42 -1.02140 -0.00132 0.00000 0.13792 0.13796 -0.88344 D43 -3.10559 -0.00379 0.00000 0.08089 0.08044 -3.02515 D44 2.80724 0.00100 0.00000 0.05437 0.05403 2.86128 D45 -1.45767 0.00071 0.00000 0.05491 0.05470 -1.40298 D46 0.64496 0.00019 0.00000 0.05592 0.05633 0.70129 D47 1.02684 -0.00087 0.00000 0.03286 0.03358 1.06043 D48 3.04511 -0.00116 0.00000 0.03340 0.03425 3.07936 D49 -1.13544 -0.00168 0.00000 0.03440 0.03588 -1.09956 D50 -0.72309 0.00001 0.00000 0.04240 0.04244 -0.68065 D51 1.29518 -0.00028 0.00000 0.04294 0.04311 1.33829 D52 -2.88537 -0.00080 0.00000 0.04395 0.04474 -2.84063 D53 -0.14862 -0.00100 0.00000 -0.10863 -0.10718 -0.25580 D54 1.66611 -0.00201 0.00000 -0.13061 -0.13028 1.53583 D55 -1.93145 -0.00184 0.00000 -0.09023 -0.09089 -2.02235 D56 -1.89477 0.00067 0.00000 -0.05982 -0.05796 -1.95273 D57 -0.08004 -0.00034 0.00000 -0.08180 -0.08105 -0.16110 D58 2.60558 -0.00017 0.00000 -0.04142 -0.04167 2.56391 D59 1.74238 0.00099 0.00000 -0.03856 -0.03664 1.70574 D60 -2.72607 -0.00003 0.00000 -0.06054 -0.05974 -2.78581 D61 -0.04045 0.00015 0.00000 -0.02016 -0.02035 -0.06081 D62 1.98190 -0.00214 0.00000 -0.01114 -0.01317 1.96873 D63 1.95765 -0.00097 0.00000 0.01235 0.01026 1.96791 D64 -1.25301 -0.00133 0.00000 -0.02083 -0.02172 -1.27473 D65 -2.63863 -0.00146 0.00000 0.00832 0.00782 -2.63081 D66 -2.66288 -0.00029 0.00000 0.03181 0.03125 -2.63162 D67 0.40965 -0.00065 0.00000 -0.00137 -0.00073 0.40892 D68 0.02628 -0.00016 0.00000 0.01299 0.01309 0.03937 D69 0.00203 0.00101 0.00000 0.03648 0.03652 0.03856 D70 3.07456 0.00065 0.00000 0.00330 0.00454 3.07910 D71 -1.91312 0.00167 0.00000 0.01262 0.01418 -1.89894 D72 -1.87488 0.00080 0.00000 0.00075 0.00092 -1.87396 D73 1.31290 0.00061 0.00000 -0.03382 -0.02973 1.28317 D74 0.02685 -0.00022 0.00000 0.01297 0.01284 0.03968 D75 0.06509 -0.00110 0.00000 0.00109 -0.00043 0.06466 D76 -3.03032 -0.00129 0.00000 -0.03348 -0.03107 -3.06139 D77 2.75461 -0.00037 0.00000 0.02188 0.02215 2.77676 D78 2.79286 -0.00124 0.00000 0.01000 0.00889 2.80174 D79 -0.30255 -0.00143 0.00000 -0.02457 -0.02176 -0.32431 D80 -0.11413 0.00072 0.00000 -0.07175 -0.07183 -0.18595 D81 2.04277 0.00104 0.00000 -0.07971 -0.08019 1.96257 D82 -2.21039 0.00114 0.00000 -0.07900 -0.07934 -2.28973 D83 -2.27610 -0.00053 0.00000 -0.07666 -0.07625 -2.35235 D84 -0.11921 -0.00022 0.00000 -0.08463 -0.08462 -0.20382 D85 1.91082 -0.00012 0.00000 -0.08391 -0.08376 1.82706 D86 1.97158 0.00006 0.00000 -0.07489 -0.07462 1.89696 D87 -2.15471 0.00038 0.00000 -0.08285 -0.08299 -2.23770 D88 -0.12468 0.00047 0.00000 -0.08213 -0.08214 -0.20682 D89 -0.02437 -0.00011 0.00000 -0.01311 -0.01370 -0.03807 D90 -3.01174 -0.00240 0.00000 -0.01841 -0.02007 -3.03182 D91 2.99922 0.00127 0.00000 0.03559 0.03903 3.03825 D92 0.01185 -0.00102 0.00000 0.03029 0.03266 0.04451 Item Value Threshold Converged? Maximum Force 0.023673 0.000450 NO RMS Force 0.003496 0.000300 NO Maximum Displacement 0.337848 0.001800 NO RMS Displacement 0.074460 0.001200 NO Predicted change in Energy=-9.958815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201804 0.123613 -0.720677 2 6 0 -2.110197 -0.127228 0.125818 3 6 0 -2.760127 2.441433 -0.427346 4 6 0 -3.524246 1.454513 -1.009615 5 1 0 -3.685957 -0.699202 -1.268889 6 1 0 -4.252851 1.690350 -1.800198 7 6 0 -0.595940 0.600304 -1.255053 8 1 0 0.135630 0.061039 -0.648157 9 6 0 -0.812337 2.012600 -1.299936 10 1 0 -0.362243 2.737675 -0.618530 11 1 0 -2.853557 3.487928 -0.762370 12 1 0 -1.727803 -1.154645 0.244359 13 6 0 -2.229116 2.241053 0.952080 14 1 0 -1.408833 2.974680 1.168215 15 1 0 -3.066833 2.476928 1.667865 16 6 0 -1.735625 0.824508 1.205629 17 1 0 -0.620384 0.822425 1.341088 18 1 0 -2.171700 0.447329 2.172432 19 6 0 -1.226194 2.363565 -2.692794 20 6 0 -0.961477 0.097406 -2.592030 21 8 0 -1.337943 1.214574 -3.425980 22 8 0 -0.926388 -0.989802 -3.134773 23 8 0 -1.456434 3.412739 -3.273605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403952 0.000000 3 C 2.377690 2.706737 0.000000 4 C 1.399553 2.406377 1.377290 0.000000 5 H 1.100893 2.180684 3.380672 2.175284 0.000000 6 H 2.173644 3.406478 2.162654 1.100684 2.512691 7 C 2.702465 2.174645 2.959487 3.060210 3.352180 8 H 3.338808 2.382901 3.755056 3.932825 3.945605 9 C 3.100543 2.880292 2.176971 2.783918 3.951269 10 H 3.860941 3.437597 2.423667 3.434781 4.825160 11 H 3.382547 3.796158 1.102778 2.155396 4.299012 12 H 2.176676 1.102661 3.801139 3.406958 2.516290 13 C 2.868412 2.511097 1.491624 2.478761 3.962346 14 H 3.861507 3.346691 2.157814 3.395413 4.962074 15 H 3.355807 3.174065 2.117837 2.902320 4.369856 16 C 2.520236 1.487313 2.516080 2.916055 3.499818 17 H 3.376825 2.144357 3.213573 3.789163 4.304076 18 H 3.088039 2.126623 3.328895 3.601281 3.930674 19 C 3.579059 3.863947 2.737019 2.990069 4.178335 20 C 2.919197 2.959174 3.662712 3.303567 3.131785 21 O 3.461624 3.874543 3.538305 3.267463 3.718703 22 O 3.499296 3.574478 4.739846 4.152088 3.343829 23 O 4.514655 4.951248 3.277841 3.638152 5.088980 6 7 8 9 10 6 H 0.000000 7 C 3.854657 0.000000 8 H 4.820852 1.092851 0.000000 9 C 3.491597 1.429484 2.265402 0.000000 10 H 4.198817 2.242350 2.722708 1.092077 0.000000 11 H 2.503277 3.698370 4.548830 2.575296 2.605804 12 H 4.318574 2.570835 2.397260 3.640655 4.214201 13 C 3.460320 3.198556 3.592387 2.670400 2.489713 14 H 4.306903 3.488651 3.764821 2.715359 2.084222 15 H 3.748707 4.262684 4.632088 3.755821 3.551112 16 C 4.015109 2.721048 2.742445 2.922650 2.978917 17 H 4.880142 2.605740 2.260168 2.903166 2.752258 18 H 4.653824 3.775456 3.664520 4.044166 4.038477 19 C 3.226547 2.360807 3.367006 1.494827 2.277924 20 C 3.741338 1.474459 2.232400 2.315106 3.350344 21 O 3.371383 2.375042 3.349383 2.330917 3.339701 22 O 4.475451 2.484146 2.900933 3.520519 4.532530 23 O 3.599653 3.567184 4.545497 2.504121 2.949981 11 12 13 14 15 11 H 0.000000 12 H 4.882039 0.000000 13 C 2.209969 3.504704 0.000000 14 H 2.465321 4.243416 1.121511 0.000000 15 H 2.640766 4.124038 1.126833 1.801768 0.000000 16 C 3.495224 2.200261 1.521322 2.175185 2.171696 17 H 4.064050 2.517538 2.179874 2.298638 2.971409 18 H 4.280564 2.545747 2.170254 2.824521 2.274890 19 C 2.763881 4.610454 3.782323 3.913337 4.734569 20 C 4.292232 3.193742 4.331610 4.755867 5.314258 21 O 3.815763 4.385953 4.584241 4.920328 5.525383 22 O 5.421470 3.476777 5.370093 5.870739 6.298019 23 O 2.874702 5.771544 4.452674 4.463623 5.280838 16 17 18 19 20 16 C 0.000000 17 H 1.123440 0.000000 18 H 1.125670 1.799559 0.000000 19 C 4.222075 4.360541 5.313790 0.000000 20 C 3.943373 4.013902 4.928202 2.283791 0.000000 21 O 4.664988 4.836695 5.711920 1.367564 1.444044 22 O 4.773435 4.838506 5.637603 3.395629 1.215658 23 O 5.180775 5.357621 6.242162 1.221114 3.420667 21 22 23 21 O 0.000000 22 O 2.261294 0.000000 23 O 2.206624 4.436507 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 0.986480 -0.934861 1.339586 2 6 0 1.452435 -1.371633 0.089306 3 6 0 1.176756 1.287156 0.515058 4 6 0 0.837042 0.441088 1.547382 5 1 0 0.596659 -1.655538 2.074861 6 1 0 0.312733 0.814160 2.440367 7 6 0 -0.311214 -0.756189 -1.024179 8 1 0 0.031292 -1.418864 -1.822849 9 6 0 -0.259266 0.672165 -1.001130 10 1 0 0.265788 1.292167 -1.730888 11 1 0 0.907560 2.355636 0.559828 12 1 0 1.427426 -2.444135 -0.165598 13 6 0 2.322717 0.937896 -0.373610 14 1 0 2.291699 1.548510 -1.313809 15 1 0 3.265396 1.232503 0.168898 16 6 0 2.384330 -0.542102 -0.720352 17 1 0 2.171369 -0.691998 -1.813191 18 1 0 3.430487 -0.920186 -0.547899 19 6 0 -1.450897 1.156704 -0.239721 20 6 0 -1.481608 -1.126654 -0.207499 21 8 0 -2.137440 0.077749 0.244786 22 8 0 -2.030681 -2.174452 0.072610 23 8 0 -1.912011 2.259993 0.007759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478843 0.8541713 0.6517286 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 468.3471893123 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) = -0.458153581287E-01 A.U. after 15 cycles Convg = 0.8471D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011169818 -0.004857136 0.008907766 2 6 -0.011931424 -0.001522769 -0.010826216 3 6 0.006819125 0.014553500 0.010256221 4 6 -0.004709932 -0.011667963 -0.006855403 5 1 0.000371425 0.000397275 0.000837498 6 1 -0.000156546 -0.000367260 -0.000386927 7 6 -0.006203885 0.031622006 0.002487545 8 1 -0.000704310 0.001484325 0.000985478 9 6 0.005062392 -0.018222149 0.000388339 10 1 0.001623491 0.000606299 -0.003470853 11 1 0.000381609 0.000461341 -0.000368523 12 1 -0.001115595 -0.000060578 -0.000859667 13 6 -0.001432245 0.000700029 0.002893843 14 1 -0.000259226 0.000544485 0.000701863 15 1 0.000390100 -0.000157190 0.000204137 16 6 -0.001140320 0.000564500 0.000800955 17 1 -0.000051106 0.000274879 0.000393778 18 1 -0.000453557 0.000018185 -0.000240464 19 6 0.005567762 0.014041688 0.023520459 20 6 0.002141467 0.011007054 -0.013780644 21 8 0.000434227 -0.044761579 -0.010052434 22 8 -0.004327935 -0.002287674 -0.004704723 23 8 -0.001475337 0.007628733 -0.000832028 ------------------------------------------------------------------- Cartesian Forces: Max 0.044761579 RMS 0.009173961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032721242 RMS 0.004129965 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. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.13502 -0.01681 -0.00846 0.00760 0.00892 Eigenvalues --- 0.01049 0.01293 0.01448 0.01577 0.01651 Eigenvalues --- 0.02047 0.02243 0.02295 0.02657 0.02776 Eigenvalues --- 0.03066 0.03289 0.03399 0.03502 0.03740 Eigenvalues --- 0.03919 0.04072 0.04301 0.04613 0.05000 Eigenvalues --- 0.05653 0.06206 0.06760 0.07334 0.07483 Eigenvalues --- 0.07963 0.08650 0.09158 0.09538 0.09619 Eigenvalues --- 0.10554 0.11900 0.13668 0.14477 0.19662 Eigenvalues --- 0.21243 0.26621 0.27999 0.28688 0.32228 Eigenvalues --- 0.34126 0.36140 0.37716 0.39445 0.39764 Eigenvalues --- 0.40026 0.40048 0.40193 0.40566 0.41107 Eigenvalues --- 0.41992 0.44318 0.45376 0.46752 0.55824 Eigenvalues --- 0.57570 1.10526 1.13506 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.62602 -0.59385 0.20698 0.15763 -0.13384 R1 D78 D79 D6 D60 1 0.12688 -0.09234 -0.08663 0.08539 0.08474 RFO step: Lambda0=3.220139124D-04 Lambda=-1.96273037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.06974240 RMS(Int)= 0.00311807 Iteration 2 RMS(Cart)= 0.00409011 RMS(Int)= 0.00089079 Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00089076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65308 -0.01526 0.00000 -0.00585 -0.00561 2.64747 R2 2.64477 -0.00052 0.00000 -0.01190 -0.01245 2.63232 R3 2.08039 -0.00088 0.00000 -0.00106 -0.00106 2.07933 R4 4.10948 0.00321 0.00000 -0.04637 -0.04666 4.06282 R5 2.08373 -0.00042 0.00000 0.00147 0.00147 2.08519 R6 2.81061 0.00341 0.00000 0.01308 0.01419 2.82480 R7 2.60270 0.01351 0.00000 0.05753 0.05679 2.65949 R8 4.11388 0.00357 0.00000 -0.03347 -0.03320 4.08068 R9 2.08395 0.00052 0.00000 -0.00217 -0.00217 2.08178 R10 2.81876 -0.00002 0.00000 0.00109 0.00069 2.81945 R11 2.07999 0.00030 0.00000 -0.00087 -0.00087 2.07912 R12 2.06519 -0.00066 0.00000 0.00152 0.00152 2.06671 R13 2.70133 -0.01721 0.00000 -0.02437 -0.02615 2.67518 R14 2.78632 0.01144 0.00000 0.07889 0.07856 2.86489 R15 2.06373 -0.00109 0.00000 -0.00058 -0.00058 2.06315 R16 2.82481 -0.00368 0.00000 -0.06257 -0.06310 2.76171 R17 2.11935 0.00030 0.00000 -0.00009 -0.00009 2.11926 R18 2.12941 -0.00019 0.00000 -0.00138 -0.00138 2.12803 R19 2.87488 -0.00077 0.00000 0.00213 0.00267 2.87755 R20 2.12299 0.00000 0.00000 0.00151 0.00151 2.12450 R21 2.12721 -0.00004 0.00000 -0.00250 -0.00250 2.12471 R22 4.31574 -0.00338 0.00000 -0.02147 -0.01980 4.29594 R23 2.58432 0.03272 0.00000 0.12226 0.12198 2.70630 R24 2.30757 0.00723 0.00000 -0.01087 -0.01087 2.29670 R25 2.72885 -0.01783 0.00000 -0.12786 -0.12785 2.60100 R26 2.29726 0.00402 0.00000 0.01333 0.01333 2.31059 A1 2.06407 0.00074 0.00000 -0.00523 -0.00597 2.05810 A2 2.10441 -0.00073 0.00000 -0.00008 0.00028 2.10469 A3 2.10205 -0.00005 0.00000 0.00677 0.00707 2.10912 A4 1.66974 -0.00118 0.00000 -0.03569 -0.03477 1.63497 A5 2.09547 -0.00158 0.00000 0.00663 0.00634 2.10182 A6 2.11674 0.00206 0.00000 -0.00869 -0.00889 2.10785 A7 1.70975 0.00108 0.00000 0.00986 0.01009 1.71984 A8 1.64242 0.00073 0.00000 0.04040 0.03911 1.68153 A9 2.01623 -0.00065 0.00000 -0.00247 -0.00204 2.01419 A10 1.75766 -0.00596 0.00000 -0.05177 -0.04969 1.70798 A11 2.09966 0.00155 0.00000 -0.01824 -0.01855 2.08111 A12 2.08542 -0.00142 0.00000 -0.04419 -0.04441 2.04101 A13 1.71223 0.00072 0.00000 -0.00158 -0.00515 1.70708 A14 1.59650 0.00513 0.00000 0.09300 0.09137 1.68787 A15 2.02483 0.00002 0.00000 0.04931 0.04928 2.07411 A16 2.05592 -0.00103 0.00000 0.00832 0.00666 2.06258 A17 2.09965 -0.00003 0.00000 0.00166 0.00241 2.10206 A18 2.11458 0.00099 0.00000 -0.00873 -0.00793 2.10665 A19 1.51919 0.00048 0.00000 0.00256 0.00253 1.52172 A20 1.81838 0.00289 0.00000 -0.00437 -0.00554 1.81284 A21 1.86403 -0.00438 0.00000 0.01386 0.01499 1.87901 A22 2.22218 -0.00300 0.00000 0.01936 0.01904 2.24122 A23 2.09579 -0.00150 0.00000 -0.04496 -0.04440 2.05139 A24 1.84520 0.00452 0.00000 0.01879 0.01868 1.86388 A25 1.89386 0.00083 0.00000 0.01464 0.01437 1.90823 A26 1.55867 -0.00017 0.00000 0.00987 0.01049 1.56915 A27 1.65040 -0.00061 0.00000 -0.02303 -0.02275 1.62765 A28 2.18215 0.00055 0.00000 -0.02391 -0.02459 2.15756 A29 1.87877 -0.00007 0.00000 -0.01801 -0.01788 1.86089 A30 2.14077 -0.00054 0.00000 0.04336 0.04392 2.18469 A31 1.92914 0.00106 0.00000 0.01255 0.01363 1.94277 A32 1.86990 0.00176 0.00000 0.00539 0.00673 1.87663 A33 1.97653 -0.00400 0.00000 -0.02291 -0.02686 1.94966 A34 1.85918 -0.00090 0.00000 -0.00688 -0.00756 1.85162 A35 1.91741 0.00109 0.00000 0.00677 0.00895 1.92636 A36 1.90731 0.00118 0.00000 0.00585 0.00607 1.91338 A37 1.97484 0.00281 0.00000 0.01455 0.01128 1.98612 A38 1.91384 0.00003 0.00000 -0.00807 -0.00686 1.90698 A39 1.88765 -0.00155 0.00000 0.00147 0.00221 1.88986 A40 1.92180 -0.00227 0.00000 -0.01069 -0.00957 1.91223 A41 1.90654 0.00037 0.00000 0.00140 0.00216 1.90871 A42 1.85499 0.00050 0.00000 0.00080 0.00032 1.85531 A43 1.25962 0.00265 0.00000 0.04288 0.04290 1.30252 A44 1.90172 0.00072 0.00000 0.01367 0.01352 1.91524 A45 2.34217 -0.00332 0.00000 -0.03381 -0.03384 2.30833 A46 2.68013 0.00066 0.00000 -0.01009 -0.01030 2.66983 A47 2.03920 0.00261 0.00000 0.01999 0.02009 2.05929 A48 1.29772 -0.00705 0.00000 -0.04293 -0.04305 1.25467 A49 1.90120 0.00444 0.00000 -0.00480 -0.00447 1.89674 A50 2.35000 0.00444 0.00000 0.04294 0.04270 2.39270 A51 2.62819 0.00270 0.00000 0.00297 0.00300 2.63120 A52 2.02816 -0.00869 0.00000 -0.03589 -0.03632 1.99183 D1 -1.17789 0.00035 0.00000 -0.00929 -0.00839 -1.18628 D2 -2.96873 0.00017 0.00000 -0.00048 -0.00024 -2.96897 D3 0.53787 0.00086 0.00000 0.01452 0.01458 0.55245 D4 1.79422 0.00007 0.00000 0.00106 0.00167 1.79588 D5 0.00337 -0.00011 0.00000 0.00987 0.00982 0.01320 D6 -2.77321 0.00058 0.00000 0.02488 0.02464 -2.74857 D7 -0.01673 -0.00023 0.00000 -0.02664 -0.02650 -0.04322 D8 2.95409 -0.00056 0.00000 -0.01937 -0.01965 2.93444 D9 -2.98907 0.00012 0.00000 -0.03629 -0.03590 -3.02497 D10 -0.01825 -0.00021 0.00000 -0.02902 -0.02905 -0.04731 D11 -2.83880 0.00081 0.00000 0.07299 0.07293 -2.76587 D12 1.21357 0.00343 0.00000 0.05272 0.05318 1.26674 D13 -0.73438 -0.00113 0.00000 0.02819 0.02873 -0.70565 D14 -0.71860 -0.00086 0.00000 0.07379 0.07366 -0.64494 D15 -2.94942 0.00175 0.00000 0.05352 0.05390 -2.89552 D16 1.38582 -0.00280 0.00000 0.02898 0.02946 1.41527 D17 1.31470 -0.00122 0.00000 0.08051 0.08149 1.39619 D18 -0.91611 0.00139 0.00000 0.06024 0.06173 -0.85438 D19 -2.86406 -0.00316 0.00000 0.03570 0.03728 -2.82678 D20 -0.40194 -0.00182 0.00000 0.06690 0.06718 -0.33476 D21 -2.55486 -0.00089 0.00000 0.07649 0.07679 -2.47807 D22 1.71254 -0.00064 0.00000 0.07903 0.07886 1.79140 D23 1.32900 -0.00241 0.00000 0.04855 0.04881 1.37781 D24 -0.82392 -0.00148 0.00000 0.05814 0.05842 -0.76550 D25 -2.83970 -0.00122 0.00000 0.06068 0.06049 -2.77921 D26 3.08906 -0.00094 0.00000 0.07938 0.07953 -3.11459 D27 0.93614 -0.00001 0.00000 0.08897 0.08914 1.02528 D28 -1.07964 0.00024 0.00000 0.09151 0.09121 -0.98843 D29 1.09604 0.00097 0.00000 0.01987 0.01941 1.11545 D30 -1.87324 0.00141 0.00000 0.01144 0.01148 -1.86176 D31 2.94715 -0.00154 0.00000 -0.02301 -0.02424 2.92290 D32 -0.02213 -0.00110 0.00000 -0.03143 -0.03218 -0.05431 D33 -0.61215 -0.00114 0.00000 -0.04707 -0.04704 -0.65918 D34 2.70176 -0.00070 0.00000 -0.05549 -0.05497 2.64679 D35 -0.76884 0.00053 0.00000 0.02678 0.02679 -0.74205 D36 -2.98473 -0.00019 0.00000 0.04512 0.04554 -2.93918 D37 1.15675 0.00039 0.00000 0.00158 0.00153 1.15828 D38 -2.91673 0.00040 0.00000 0.06177 0.06098 -2.85575 D39 1.15056 -0.00031 0.00000 0.08011 0.07973 1.23030 D40 -0.99115 0.00027 0.00000 0.03657 0.03572 -0.95542 D41 1.33245 -0.00057 0.00000 -0.00412 -0.00674 1.32571 D42 -0.88344 -0.00129 0.00000 0.01422 0.01202 -0.87142 D43 -3.02515 -0.00071 0.00000 -0.02933 -0.03200 -3.05714 D44 2.86128 -0.00165 0.00000 0.12550 0.12446 2.98574 D45 -1.40298 -0.00118 0.00000 0.12691 0.12654 -1.27644 D46 0.70129 -0.00096 0.00000 0.12387 0.12227 0.82356 D47 1.06043 0.00248 0.00000 0.13799 0.13862 1.19904 D48 3.07936 0.00295 0.00000 0.13940 0.14069 -3.06314 D49 -1.09956 0.00317 0.00000 0.13636 0.13642 -0.96314 D50 -0.68065 -0.00089 0.00000 0.08786 0.08613 -0.59452 D51 1.33829 -0.00042 0.00000 0.08928 0.08820 1.42649 D52 -2.84063 -0.00020 0.00000 0.08623 0.08393 -2.75670 D53 -0.25580 0.00230 0.00000 -0.03635 -0.03741 -0.29321 D54 1.53583 0.00301 0.00000 -0.02368 -0.02496 1.51088 D55 -2.02235 0.00269 0.00000 -0.00889 -0.01004 -2.03239 D56 -1.95273 0.00043 0.00000 -0.04300 -0.04293 -1.99567 D57 -0.16110 0.00113 0.00000 -0.03032 -0.03048 -0.19158 D58 2.56391 0.00081 0.00000 -0.01553 -0.01556 2.54835 D59 1.70574 0.00038 0.00000 -0.01544 -0.01567 1.69007 D60 -2.78581 0.00109 0.00000 -0.00277 -0.00322 -2.78903 D61 -0.06081 0.00077 0.00000 0.01202 0.01170 -0.04910 D62 1.96873 0.00293 0.00000 0.00111 0.00088 1.96961 D63 1.96791 0.00145 0.00000 -0.00750 -0.00803 1.95988 D64 -1.27473 0.00346 0.00000 0.01931 0.01932 -1.25541 D65 -2.63081 0.00025 0.00000 -0.00385 -0.00384 -2.63464 D66 -2.63162 -0.00123 0.00000 -0.01246 -0.01275 -2.64437 D67 0.40892 0.00078 0.00000 0.01436 0.01460 0.42352 D68 0.03937 -0.00044 0.00000 -0.00775 -0.00755 0.03182 D69 0.03856 -0.00191 0.00000 -0.01637 -0.01646 0.02209 D70 3.07910 0.00009 0.00000 0.01045 0.01089 3.08999 D71 -1.89894 -0.00104 0.00000 -0.01063 -0.01089 -1.90983 D72 -1.87396 0.00000 0.00000 -0.00733 -0.00776 -1.88171 D73 1.28317 -0.00094 0.00000 0.00529 0.00501 1.28818 D74 0.03968 -0.00039 0.00000 -0.00727 -0.00717 0.03251 D75 0.06466 0.00065 0.00000 -0.00397 -0.00404 0.06062 D76 -3.06139 -0.00029 0.00000 0.00865 0.00873 -3.05266 D77 2.77676 -0.00039 0.00000 -0.01204 -0.01231 2.76445 D78 2.80174 0.00065 0.00000 -0.00874 -0.00918 2.79257 D79 -0.32431 -0.00029 0.00000 0.00389 0.00359 -0.32072 D80 -0.18595 -0.00077 0.00000 -0.13656 -0.13662 -0.32257 D81 1.96257 -0.00042 0.00000 -0.14466 -0.14471 1.81786 D82 -2.28973 -0.00091 0.00000 -0.14898 -0.14853 -2.43826 D83 -2.35235 -0.00009 0.00000 -0.14150 -0.14161 -2.49397 D84 -0.20382 0.00026 0.00000 -0.14960 -0.14971 -0.35353 D85 1.82706 -0.00022 0.00000 -0.15391 -0.15352 1.67353 D86 1.89696 -0.00031 0.00000 -0.14044 -0.14118 1.75578 D87 -2.23770 0.00004 0.00000 -0.14854 -0.14928 -2.38698 D88 -0.20682 -0.00045 0.00000 -0.15285 -0.15309 -0.35991 D89 -0.03807 0.00070 0.00000 0.00772 0.00747 -0.03060 D90 -3.03182 -0.00002 0.00000 -0.02433 -0.02399 -3.05580 D91 3.03825 0.00024 0.00000 -0.01878 -0.01923 3.01902 D92 0.04451 -0.00048 0.00000 -0.05083 -0.05068 -0.00618 Item Value Threshold Converged? Maximum Force 0.032721 0.000450 NO RMS Force 0.004130 0.000300 NO Maximum Displacement 0.321389 0.001800 NO RMS Displacement 0.069462 0.001200 NO Predicted change in Energy=-1.211449D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151618 0.134459 -0.722993 2 6 0 -2.070706 -0.103792 0.135855 3 6 0 -2.703545 2.475684 -0.422602 4 6 0 -3.460107 1.457278 -1.031762 5 1 0 -3.638955 -0.697130 -1.253742 6 1 0 -4.164952 1.690324 -1.843778 7 6 0 -0.611468 0.585827 -1.284477 8 1 0 0.127263 0.002662 -0.727448 9 6 0 -0.792107 1.989789 -1.301998 10 1 0 -0.300281 2.671278 -0.605115 11 1 0 -2.785060 3.506727 -0.801933 12 1 0 -1.687182 -1.128273 0.280495 13 6 0 -2.301328 2.261259 0.998056 14 1 0 -1.573807 3.043969 1.338287 15 1 0 -3.221128 2.392447 1.634348 16 6 0 -1.722983 0.869555 1.215748 17 1 0 -0.604588 0.936920 1.308280 18 1 0 -2.096445 0.459511 2.193782 19 6 0 -1.230794 2.338014 -2.651842 20 6 0 -1.022368 0.074273 -2.651162 21 8 0 -1.395168 1.146614 -3.429338 22 8 0 -1.046005 -0.999469 -3.235579 23 8 0 -1.439028 3.405863 -3.193548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400983 0.000000 3 C 2.402569 2.714048 0.000000 4 C 1.392965 2.393889 1.407343 0.000000 5 H 1.100333 2.177713 3.410650 2.173185 0.000000 6 H 2.168806 3.394653 2.184547 1.100222 2.514906 7 C 2.640333 2.149952 2.948080 2.989654 3.288252 8 H 3.281532 2.363830 3.771239 3.883006 3.866664 9 C 3.056925 2.843469 2.159404 2.734012 3.914895 10 H 3.818307 3.374086 2.418108 3.411792 4.786819 11 H 3.393050 3.798104 1.101628 2.169966 4.313430 12 H 2.178544 1.103437 3.809967 3.398581 2.519760 13 C 2.865010 2.527854 1.491987 2.471703 3.951191 14 H 3.899181 3.406046 2.167945 3.419481 4.997927 15 H 3.265027 3.130521 2.122702 2.835454 4.249839 16 C 2.517952 1.494820 2.495064 2.900745 3.496260 17 H 3.355202 2.146431 3.125599 3.728345 4.294352 18 H 3.118754 2.133785 3.358421 3.641325 3.950010 19 C 3.502239 3.799885 2.675343 2.893129 4.118983 20 C 2.873181 2.982983 3.682338 3.236933 3.065025 21 O 3.381402 3.838029 3.538183 3.179443 3.628662 22 O 3.468788 3.635769 4.768330 4.089047 3.277572 23 O 4.442824 4.878690 3.184710 3.543312 5.043518 6 7 8 9 10 6 H 0.000000 7 C 3.762975 0.000000 8 H 4.745262 1.093657 0.000000 9 C 3.429182 1.415643 2.263630 0.000000 10 H 4.175193 2.215282 2.705415 1.091772 0.000000 11 H 2.507761 3.672738 4.556933 2.554021 2.628847 12 H 4.312351 2.558210 2.363720 3.609398 4.140578 13 C 3.446024 3.297371 3.738540 2.764361 2.596625 14 H 4.321103 3.721216 4.050981 2.948467 2.353206 15 H 3.671668 4.312046 4.743509 3.832024 3.691109 16 C 3.999697 2.750835 2.819738 2.908694 2.930158 17 H 4.814487 2.616430 2.356403 2.820860 2.600323 18 H 4.700587 3.784098 3.699618 4.032807 3.993988 19 C 3.111552 2.307252 3.316848 1.461433 2.272886 20 C 3.624821 1.516033 2.242199 2.354244 3.384103 21 O 3.237487 2.351403 3.305546 2.366475 3.391109 22 O 4.347405 2.551232 2.944749 3.569154 4.577099 23 O 3.492222 3.504570 4.485163 2.449843 2.921702 11 12 13 14 15 11 H 0.000000 12 H 4.884691 0.000000 13 C 2.241683 3.518665 0.000000 14 H 2.502363 4.305738 1.121463 0.000000 15 H 2.714266 4.072024 1.126104 1.796051 0.000000 16 C 3.486218 2.206195 1.522733 2.182967 2.176893 17 H 3.976350 2.548210 2.174636 2.319470 3.011837 18 H 4.328282 2.519766 2.172104 2.772083 2.305238 19 C 2.683989 4.563117 3.804430 4.066591 4.726079 20 C 4.278840 3.237701 4.442459 5.003887 5.345473 21 O 3.795417 4.361564 4.654608 5.134405 5.525138 22 O 5.408581 3.576377 5.489249 6.127660 6.320795 23 O 2.746233 5.717424 4.429810 4.548259 5.245138 16 17 18 19 20 16 C 0.000000 17 H 1.124236 0.000000 18 H 1.124349 1.799353 0.000000 19 C 4.166159 4.247090 5.268605 0.000000 20 C 4.009530 4.073805 4.977503 2.273315 0.000000 21 O 4.664874 4.807704 5.708186 1.432115 1.376391 22 O 4.875024 4.958942 5.719267 3.393183 1.222712 23 O 5.094642 5.201771 6.175477 1.215363 3.401070 21 22 23 21 O 0.000000 22 O 2.182918 0.000000 23 O 2.271944 4.423029 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 0.873851 -1.028710 1.274867 2 6 0 1.360603 -1.441748 0.027780 3 6 0 1.232576 1.224073 0.520794 4 6 0 0.782227 0.339697 1.518631 5 1 0 0.436703 -1.756865 1.974455 6 1 0 0.231219 0.714239 2.394186 7 6 0 -0.355392 -0.708306 -1.039796 8 1 0 -0.087454 -1.403745 -1.840209 9 6 0 -0.199166 0.698328 -1.007843 10 1 0 0.382198 1.258804 -1.742587 11 1 0 0.983085 2.294310 0.597819 12 1 0 1.299744 -2.501753 -0.272652 13 6 0 2.452888 0.822408 -0.237841 14 1 0 2.634871 1.505529 -1.108420 15 1 0 3.336258 0.949832 0.448840 16 6 0 2.373897 -0.624213 -0.706629 17 1 0 2.145363 -0.651373 -1.807057 18 1 0 3.379002 -1.112188 -0.580903 19 6 0 -1.329914 1.227366 -0.248032 20 6 0 -1.584213 -1.031406 -0.212777 21 8 0 -2.126484 0.146192 0.249453 22 8 0 -2.227123 -2.028137 0.084239 23 8 0 -1.694533 2.361730 -0.008492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705095 0.8561791 0.6515937 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 469.1279848350 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) = -0.445264587256E-01 A.U. after 16 cycles Convg = 0.3807D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002501307 0.000197505 0.005043727 2 6 -0.000244491 0.001897896 -0.005104713 3 6 -0.007021969 -0.009284116 -0.002869026 4 6 0.003144274 0.006027888 0.001930645 5 1 0.000242397 0.000170853 -0.000163775 6 1 0.000347901 0.000260922 -0.000069836 7 6 -0.005529001 -0.012768351 -0.003201485 8 1 0.000789254 0.003374270 0.001256192 9 6 0.002253130 -0.019182469 0.014239199 10 1 0.000949116 0.003458021 -0.003734302 11 1 0.000843415 0.000564121 0.002297729 12 1 -0.001467824 0.000534402 -0.000588082 13 6 0.002057319 -0.000068950 -0.002655837 14 1 0.000919846 -0.000758190 -0.001408447 15 1 -0.000106232 -0.000506822 -0.000120456 16 6 0.001083739 -0.001359447 -0.000146219 17 1 -0.000120512 -0.000272478 0.000120430 18 1 -0.001032927 0.000101462 -0.000172252 19 6 0.000455203 -0.003465900 -0.011700587 20 6 0.010577069 -0.008202614 0.017308198 21 8 -0.006627002 0.039759377 -0.006619419 22 8 0.001349504 -0.006327866 0.008864619 23 8 -0.005363516 0.005850488 -0.012506304 ------------------------------------------------------------------- Cartesian Forces: Max 0.039759377 RMS 0.007362318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028280423 RMS 0.003872864 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. Update second derivatives using D2CorX and points 21 22 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 --- -0.13489 -0.01363 -0.00948 0.00774 0.00903 Eigenvalues --- 0.01054 0.01317 0.01458 0.01582 0.01682 Eigenvalues --- 0.02095 0.02239 0.02337 0.02655 0.02961 Eigenvalues --- 0.03077 0.03294 0.03460 0.03520 0.03738 Eigenvalues --- 0.03918 0.04112 0.04294 0.04612 0.05008 Eigenvalues --- 0.05653 0.06304 0.06759 0.07324 0.07485 Eigenvalues --- 0.07945 0.08581 0.09152 0.09571 0.09650 Eigenvalues --- 0.10603 0.11778 0.13999 0.15605 0.20310 Eigenvalues --- 0.21610 0.27005 0.27828 0.30790 0.33124 Eigenvalues --- 0.34186 0.35891 0.37924 0.39475 0.39761 Eigenvalues --- 0.40025 0.40045 0.40193 0.40567 0.41105 Eigenvalues --- 0.42159 0.44288 0.45291 0.46669 0.55749 Eigenvalues --- 0.57488 1.10516 1.13538 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.62660 -0.59313 0.20758 0.15663 -0.13482 R1 D78 D79 D6 D60 1 0.12575 -0.09466 -0.08728 0.08536 0.08284 RFO step: Lambda0=1.846409216D-05 Lambda=-1.58446340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.05791303 RMS(Int)= 0.00236441 Iteration 2 RMS(Cart)= 0.00261971 RMS(Int)= 0.00063858 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00063857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64747 -0.00397 0.00000 -0.01925 -0.01912 2.62835 R2 2.63232 0.00077 0.00000 -0.00411 -0.00421 2.62811 R3 2.07933 -0.00016 0.00000 0.00074 0.00074 2.08007 R4 4.06282 -0.00304 0.00000 -0.05924 -0.05936 4.00346 R5 2.08519 -0.00108 0.00000 0.00107 0.00107 2.08626 R6 2.82480 -0.00295 0.00000 0.00227 0.00242 2.82722 R7 2.65949 -0.00762 0.00000 -0.00399 -0.00423 2.65526 R8 4.08068 -0.00039 0.00000 -0.01590 -0.01606 4.06462 R9 2.08178 -0.00033 0.00000 0.00017 0.00017 2.08194 R10 2.81945 -0.00274 0.00000 -0.00633 -0.00612 2.81333 R11 2.07912 -0.00012 0.00000 -0.00024 -0.00024 2.07888 R12 2.06671 -0.00063 0.00000 0.00386 0.00386 2.07058 R13 2.67518 -0.00196 0.00000 -0.01303 -0.01468 2.66050 R14 2.86489 -0.01361 0.00000 -0.08194 -0.08242 2.78247 R15 2.06315 0.00020 0.00000 0.00150 0.00150 2.06465 R16 2.76171 0.01775 0.00000 0.09581 0.09551 2.85722 R17 2.11926 -0.00036 0.00000 -0.00210 -0.00210 2.11716 R18 2.12803 -0.00004 0.00000 0.00150 0.00150 2.12953 R19 2.87755 -0.00214 0.00000 0.00473 0.00522 2.88277 R20 2.12450 -0.00013 0.00000 0.00081 0.00081 2.12530 R21 2.12471 0.00016 0.00000 -0.00047 -0.00047 2.12425 R22 4.29594 0.00313 0.00000 -0.01130 -0.00994 4.28600 R23 2.70630 -0.01780 0.00000 -0.05875 -0.05864 2.64766 R24 2.29670 0.01163 0.00000 0.01688 0.01688 2.31359 R25 2.60100 0.02828 0.00000 0.07222 0.07209 2.67310 R26 2.31059 0.00129 0.00000 -0.00799 -0.00799 2.30260 A1 2.05810 0.00060 0.00000 -0.00012 -0.00058 2.05753 A2 2.10469 -0.00025 0.00000 0.00088 0.00109 2.10578 A3 2.10912 -0.00036 0.00000 -0.00172 -0.00151 2.10761 A4 1.63497 0.00115 0.00000 0.01458 0.01522 1.65019 A5 2.10182 0.00008 0.00000 0.00406 0.00350 2.10531 A6 2.10785 0.00022 0.00000 0.00981 0.00914 2.11699 A7 1.71984 0.00031 0.00000 0.02713 0.02716 1.74700 A8 1.68153 -0.00137 0.00000 -0.03711 -0.03835 1.64318 A9 2.01419 -0.00034 0.00000 -0.01559 -0.01425 1.99993 A10 1.70798 0.00166 0.00000 0.02164 0.02224 1.73022 A11 2.08111 0.00043 0.00000 0.00223 0.00238 2.08349 A12 2.04101 0.00065 0.00000 -0.01946 -0.02076 2.02024 A13 1.70708 -0.00004 0.00000 -0.01644 -0.01639 1.69069 A14 1.68787 -0.00195 0.00000 0.01206 0.01164 1.69950 A15 2.07411 -0.00095 0.00000 0.00981 0.01083 2.08494 A16 2.06258 -0.00062 0.00000 -0.00678 -0.00759 2.05499 A17 2.10206 0.00070 0.00000 0.00723 0.00762 2.10969 A18 2.10665 -0.00006 0.00000 0.00036 0.00076 2.10741 A19 1.52172 -0.00022 0.00000 0.01962 0.01995 1.54167 A20 1.81284 0.00094 0.00000 0.01255 0.01208 1.82491 A21 1.87901 -0.00007 0.00000 0.01423 0.01479 1.89380 A22 2.24122 -0.00012 0.00000 -0.02378 -0.02436 2.21686 A23 2.05139 0.00101 0.00000 0.01716 0.01655 2.06793 A24 1.86388 -0.00118 0.00000 -0.01792 -0.01811 1.84577 A25 1.90823 -0.00129 0.00000 -0.02247 -0.02298 1.88525 A26 1.56915 0.00096 0.00000 0.03848 0.03784 1.60699 A27 1.62765 -0.00032 0.00000 -0.02827 -0.02745 1.60020 A28 2.15756 0.00044 0.00000 0.04656 0.04655 2.20412 A29 1.86089 0.00294 0.00000 0.01894 0.01841 1.87931 A30 2.18469 -0.00342 0.00000 -0.06836 -0.06765 2.11704 A31 1.94277 -0.00046 0.00000 0.01336 0.01476 1.95753 A32 1.87663 -0.00063 0.00000 -0.00556 -0.00537 1.87126 A33 1.94966 0.00139 0.00000 -0.02057 -0.02369 1.92597 A34 1.85162 0.00085 0.00000 0.00847 0.00805 1.85968 A35 1.92636 -0.00035 0.00000 0.01405 0.01517 1.94152 A36 1.91338 -0.00086 0.00000 -0.00917 -0.00869 1.90469 A37 1.98612 -0.00141 0.00000 -0.01503 -0.01821 1.96791 A38 1.90698 -0.00006 0.00000 -0.00536 -0.00468 1.90230 A39 1.88986 0.00076 0.00000 0.01413 0.01541 1.90526 A40 1.91223 0.00093 0.00000 0.01035 0.01128 1.92351 A41 1.90871 -0.00015 0.00000 -0.00346 -0.00250 1.90620 A42 1.85531 0.00001 0.00000 0.00035 -0.00013 1.85518 A43 1.30252 -0.00918 0.00000 -0.05161 -0.05124 1.25128 A44 1.91524 -0.00132 0.00000 -0.02727 -0.02699 1.88825 A45 2.30833 0.01029 0.00000 0.09064 0.09048 2.39881 A46 2.66983 -0.00109 0.00000 -0.03853 -0.03873 2.63110 A47 2.05929 -0.00897 0.00000 -0.06323 -0.06335 1.99594 A48 1.25467 0.00742 0.00000 0.05049 0.05083 1.30550 A49 1.89674 0.00274 0.00000 0.03948 0.03937 1.93611 A50 2.39270 -0.01132 0.00000 -0.10201 -0.10219 2.29051 A51 2.63120 0.00397 0.00000 0.05167 0.05155 2.68274 A52 1.99183 0.00865 0.00000 0.06299 0.06326 2.05510 D1 -1.18628 0.00070 0.00000 0.02954 0.03024 -1.15604 D2 -2.96897 -0.00038 0.00000 -0.01210 -0.01205 -2.98102 D3 0.55245 -0.00017 0.00000 -0.00349 -0.00403 0.54842 D4 1.79588 0.00058 0.00000 0.02260 0.02323 1.81911 D5 0.01320 -0.00050 0.00000 -0.01903 -0.01906 -0.00586 D6 -2.74857 -0.00029 0.00000 -0.01043 -0.01104 -2.75961 D7 -0.04322 -0.00003 0.00000 -0.03217 -0.03224 -0.07546 D8 2.93444 0.00008 0.00000 -0.02663 -0.02669 2.90774 D9 -3.02497 0.00008 0.00000 -0.02547 -0.02547 -3.05043 D10 -0.04731 0.00019 0.00000 -0.01993 -0.01992 -0.06723 D11 -2.76587 -0.00169 0.00000 0.01973 0.01976 -2.74610 D12 1.26674 -0.00163 0.00000 0.03729 0.03751 1.30425 D13 -0.70565 -0.00070 0.00000 0.04604 0.04631 -0.65934 D14 -0.64494 -0.00131 0.00000 0.03158 0.03206 -0.61288 D15 -2.89552 -0.00126 0.00000 0.04913 0.04980 -2.84571 D16 1.41527 -0.00032 0.00000 0.05789 0.05861 1.47389 D17 1.39619 -0.00191 0.00000 0.01262 0.01360 1.40979 D18 -0.85438 -0.00185 0.00000 0.03017 0.03134 -0.82304 D19 -2.82678 -0.00092 0.00000 0.03892 0.04015 -2.78663 D20 -0.33476 0.00008 0.00000 0.09443 0.09460 -0.24016 D21 -2.47807 -0.00009 0.00000 0.09554 0.09605 -2.38202 D22 1.79140 -0.00049 0.00000 0.09029 0.09033 1.88173 D23 1.37781 0.00064 0.00000 0.09067 0.09039 1.46820 D24 -0.76550 0.00046 0.00000 0.09178 0.09184 -0.67365 D25 -2.77921 0.00007 0.00000 0.08653 0.08612 -2.69310 D26 -3.11459 0.00021 0.00000 0.09889 0.09884 -3.01575 D27 1.02528 0.00004 0.00000 0.09999 0.10030 1.12559 D28 -0.98843 -0.00036 0.00000 0.09474 0.09457 -0.89386 D29 1.11545 -0.00028 0.00000 0.00006 -0.00045 1.11500 D30 -1.86176 -0.00047 0.00000 -0.00616 -0.00666 -1.86843 D31 2.92290 0.00080 0.00000 -0.00552 -0.00552 2.91738 D32 -0.05431 0.00061 0.00000 -0.01175 -0.01173 -0.06604 D33 -0.65918 0.00089 0.00000 -0.02084 -0.02038 -0.67956 D34 2.64679 0.00070 0.00000 -0.02707 -0.02659 2.62020 D35 -0.74205 -0.00097 0.00000 0.04611 0.04560 -0.69645 D36 -2.93918 -0.00154 0.00000 -0.01556 -0.01546 -2.95464 D37 1.15828 0.00184 0.00000 0.05139 0.05131 1.20959 D38 -2.85575 -0.00181 0.00000 0.04254 0.04190 -2.81385 D39 1.23030 -0.00238 0.00000 -0.01913 -0.01915 1.21114 D40 -0.95542 0.00100 0.00000 0.04782 0.04762 -0.90781 D41 1.32571 -0.00038 0.00000 0.03323 0.03174 1.35745 D42 -0.87142 -0.00095 0.00000 -0.02845 -0.02932 -0.90074 D43 -3.05714 0.00243 0.00000 0.03851 0.03745 -3.01969 D44 2.98574 -0.00024 0.00000 0.12279 0.12248 3.10822 D45 -1.27644 0.00016 0.00000 0.13692 0.13702 -1.13942 D46 0.82356 -0.00047 0.00000 0.10973 0.10945 0.93301 D47 1.19904 -0.00123 0.00000 0.09593 0.09585 1.29490 D48 -3.06314 -0.00083 0.00000 0.11006 0.11040 -2.95274 D49 -0.96314 -0.00146 0.00000 0.08287 0.08283 -0.88031 D50 -0.59452 0.00020 0.00000 0.10560 0.10539 -0.48913 D51 1.42649 0.00061 0.00000 0.11973 0.11994 1.54642 D52 -2.75670 -0.00003 0.00000 0.09253 0.09237 -2.66433 D53 -0.29321 0.00070 0.00000 -0.04833 -0.04819 -0.34141 D54 1.51088 0.00119 0.00000 0.00892 0.00857 1.51945 D55 -2.03239 0.00033 0.00000 -0.01622 -0.01634 -2.04872 D56 -1.99567 0.00025 0.00000 -0.07634 -0.07536 -2.07103 D57 -0.19158 0.00074 0.00000 -0.01909 -0.01860 -0.21017 D58 2.54835 -0.00012 0.00000 -0.04424 -0.04351 2.50484 D59 1.69007 0.00056 0.00000 -0.03411 -0.03380 1.65626 D60 -2.78903 0.00105 0.00000 0.02314 0.02296 -2.76607 D61 -0.04910 0.00019 0.00000 -0.00200 -0.00195 -0.05105 D62 1.96961 0.00045 0.00000 0.01424 0.01366 1.98327 D63 1.95988 0.00026 0.00000 0.01132 0.01087 1.97075 D64 -1.25541 0.00196 0.00000 0.02480 0.02366 -1.23175 D65 -2.63464 0.00054 0.00000 0.05199 0.05274 -2.58191 D66 -2.64437 0.00035 0.00000 0.04907 0.04995 -2.59442 D67 0.42352 0.00205 0.00000 0.06255 0.06274 0.48626 D68 0.03182 -0.00004 0.00000 0.00178 0.00178 0.03359 D69 0.02209 -0.00023 0.00000 -0.00114 -0.00102 0.02108 D70 3.08999 0.00147 0.00000 0.01234 0.01177 3.10176 D71 -1.90983 0.00074 0.00000 0.03122 0.03194 -1.87789 D72 -1.88171 0.00117 0.00000 0.03544 0.03611 -1.84560 D73 1.28818 0.00090 0.00000 0.03045 0.03061 1.31879 D74 0.03251 -0.00021 0.00000 0.00112 0.00108 0.03359 D75 0.06062 0.00022 0.00000 0.00533 0.00526 0.06588 D76 -3.05266 -0.00005 0.00000 0.00034 -0.00024 -3.05291 D77 2.76445 0.00009 0.00000 0.00977 0.00976 2.77421 D78 2.79257 0.00051 0.00000 0.01398 0.01393 2.80650 D79 -0.32072 0.00025 0.00000 0.00899 0.00843 -0.31229 D80 -0.32257 0.00074 0.00000 -0.13778 -0.13698 -0.45955 D81 1.81786 0.00037 0.00000 -0.14755 -0.14747 1.67039 D82 -2.43826 0.00083 0.00000 -0.14325 -0.14265 -2.58091 D83 -2.49397 0.00059 0.00000 -0.15059 -0.14992 -2.64389 D84 -0.35353 0.00022 0.00000 -0.16036 -0.16041 -0.51394 D85 1.67353 0.00067 0.00000 -0.15605 -0.15559 1.51794 D86 1.75578 0.00027 0.00000 -0.16365 -0.16341 1.59237 D87 -2.38698 -0.00010 0.00000 -0.17343 -0.17389 -2.56087 D88 -0.35991 0.00035 0.00000 -0.16912 -0.16908 -0.52899 D89 -0.03060 0.00017 0.00000 -0.00110 -0.00111 -0.03171 D90 -3.05580 0.00031 0.00000 0.00775 0.00738 -3.04843 D91 3.01902 0.00097 0.00000 0.01473 0.01456 3.03358 D92 -0.00618 0.00111 0.00000 0.02358 0.02305 0.01687 Item Value Threshold Converged? Maximum Force 0.028280 0.000450 NO RMS Force 0.003873 0.000300 NO Maximum Displacement 0.283439 0.001800 NO RMS Displacement 0.058378 0.001200 NO Predicted change in Energy=-1.100037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167550 0.128818 -0.702832 2 6 0 -2.081992 -0.106745 0.134175 3 6 0 -2.685105 2.458287 -0.440965 4 6 0 -3.454055 1.446985 -1.041219 5 1 0 -3.679670 -0.705554 -1.205974 6 1 0 -4.150297 1.681059 -1.860160 7 6 0 -0.640525 0.556932 -1.269365 8 1 0 0.106687 -0.042157 -0.737080 9 6 0 -0.761948 1.959555 -1.265052 10 1 0 -0.249861 2.650844 -0.591563 11 1 0 -2.736762 3.484442 -0.838601 12 1 0 -1.720857 -1.134917 0.310999 13 6 0 -2.340404 2.244653 0.991487 14 1 0 -1.699314 3.068048 1.399184 15 1 0 -3.304736 2.270250 1.573986 16 6 0 -1.678160 0.883458 1.180470 17 1 0 -0.558722 0.991209 1.169837 18 1 0 -1.946455 0.479036 2.194405 19 6 0 -1.194492 2.387183 -2.649290 20 6 0 -1.061376 0.123343 -2.612086 21 8 0 -1.404436 1.234444 -3.417500 22 8 0 -1.100661 -0.981854 -3.123649 23 8 0 -1.381670 3.436470 -3.251672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390865 0.000000 3 C 2.393272 2.697020 0.000000 4 C 1.390738 2.382893 1.405105 0.000000 5 H 1.100725 2.169596 3.403569 2.170592 0.000000 6 H 2.171325 3.384006 2.182885 1.100095 2.519002 7 C 2.624900 2.118541 2.912336 2.959762 3.291548 8 H 3.278877 2.356601 3.759522 3.871553 3.872525 9 C 3.074835 2.823109 2.150903 2.749594 3.952138 10 H 3.858225 3.389349 2.447482 3.452292 4.838026 11 H 3.385886 3.777782 1.101716 2.169515 4.310465 12 H 2.172050 1.104004 3.795568 3.390971 2.514460 13 C 2.834015 2.516114 1.488750 2.451201 3.914868 14 H 3.900418 3.438895 2.174797 3.415044 4.994870 15 H 3.128649 3.036159 2.116442 2.745788 4.089518 16 C 2.516861 1.496100 2.474484 2.899528 3.496586 17 H 3.325145 2.144399 3.044422 3.671437 4.273616 18 H 3.163496 2.146173 3.377605 3.698519 3.996231 19 C 3.575174 3.841224 2.665273 2.928393 4.221882 20 C 2.842754 2.938800 3.578019 3.153500 3.085398 21 O 3.420585 3.856457 3.463764 3.145286 3.719022 22 O 3.371347 3.513153 4.641317 3.971679 3.225695 23 O 4.541643 4.950634 3.248978 3.624767 5.159655 6 7 8 9 10 6 H 0.000000 7 C 3.732452 0.000000 8 H 4.727863 1.095702 0.000000 9 C 3.451466 1.407875 2.245024 0.000000 10 H 4.214643 2.235285 2.720397 1.092566 0.000000 11 H 2.508756 3.626304 4.531270 2.531211 2.634499 12 H 4.306487 2.554804 2.373291 3.602665 4.160581 13 C 3.424214 3.293850 3.769045 2.768533 2.653566 14 H 4.307479 3.814170 4.183138 3.034068 2.497608 15 H 3.585453 4.256539 4.725046 3.823930 3.763869 16 C 3.999132 2.680485 2.778388 2.824536 2.881629 17 H 4.749335 2.478910 2.268688 2.628247 2.439736 18 H 4.768781 3.702598 3.616717 3.944977 3.918776 19 C 3.139764 2.358154 3.354297 1.511977 2.279492 20 C 3.540241 1.472418 2.215267 2.296918 3.336065 21 O 3.188185 2.378458 3.331344 2.360425 3.365286 22 O 4.241201 2.453153 2.834860 3.495854 4.509081 23 O 3.561329 3.573594 4.543042 2.551861 2.995727 11 12 13 14 15 11 H 0.000000 12 H 4.867456 0.000000 13 C 2.245752 3.502627 0.000000 14 H 2.501473 4.341604 1.120354 0.000000 15 H 2.759970 3.962192 1.126896 1.801227 0.000000 16 C 3.458671 2.198100 1.525494 2.195613 2.173429 17 H 3.872195 2.570714 2.185709 2.380507 3.056121 18 H 4.342371 2.490574 2.172467 2.719640 2.332015 19 C 2.619383 4.630935 3.819514 4.136250 4.722590 20 C 4.153210 3.250009 4.372827 5.016826 5.212012 21 O 3.672642 4.428961 4.619061 5.162316 5.440493 22 O 5.276938 3.493549 5.374166 6.100501 6.123879 23 O 2.767939 5.805623 4.510433 4.676227 5.324023 16 17 18 19 20 16 C 0.000000 17 H 1.124662 0.000000 18 H 1.124102 1.799407 0.000000 19 C 4.142726 4.115662 5.260024 0.000000 20 C 3.916845 3.912645 4.900229 2.268056 0.000000 21 O 4.619463 4.670980 5.688401 1.401082 1.414542 22 O 4.726345 4.756122 5.579541 3.403562 1.218483 23 O 5.123442 5.119208 6.222955 1.224297 3.389465 21 22 23 21 O 0.000000 22 O 2.256237 0.000000 23 O 2.208379 4.429102 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 0.969419 -0.997595 1.267053 2 6 0 1.455806 -1.351676 0.013035 3 6 0 1.113493 1.273742 0.526766 4 6 0 0.745757 0.351364 1.520903 5 1 0 0.623299 -1.768134 1.972790 6 1 0 0.164759 0.671954 2.398326 7 6 0 -0.293564 -0.752694 -1.020959 8 1 0 -0.006753 -1.429940 -1.833141 9 6 0 -0.235305 0.653947 -1.029828 10 1 0 0.272006 1.275435 -1.771509 11 1 0 0.761588 2.315236 0.599084 12 1 0 1.507265 -2.411594 -0.291514 13 6 0 2.383372 0.978230 -0.191884 14 1 0 2.600866 1.731127 -0.992531 15 1 0 3.218740 1.058925 0.560142 16 6 0 2.355368 -0.438071 -0.757957 17 1 0 2.024932 -0.420384 -1.832836 18 1 0 3.397990 -0.858236 -0.755403 19 6 0 -1.430827 1.167816 -0.259933 20 6 0 -1.464493 -1.099150 -0.198216 21 8 0 -2.122017 0.066049 0.261024 22 8 0 -1.958285 -2.177145 0.082488 23 8 0 -1.939554 2.251113 -0.001922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658703 0.8696229 0.6598989 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 470.1779639019 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) = -0.438132457564E-01 A.U. after 16 cycles Convg = 0.5223D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009202542 0.001294516 -0.004594095 2 6 0.012492917 -0.001948113 0.004900698 3 6 -0.000895373 -0.001191162 -0.005253671 4 6 -0.000853789 0.003050263 -0.002361493 5 1 0.000026556 -0.000010602 -0.000235189 6 1 0.000073169 -0.000162253 -0.000099026 7 6 0.002678128 0.003968777 0.011525281 8 1 0.000770228 0.001781047 0.001132934 9 6 -0.012872684 0.023046515 -0.009577708 10 1 0.000457937 0.000133799 -0.002110481 11 1 -0.000199207 0.000950820 0.003110380 12 1 -0.001078363 -0.000027583 -0.001699012 13 6 0.004032755 -0.002669748 0.001029268 14 1 0.001613000 -0.001669958 -0.001893640 15 1 0.000736934 0.000338423 0.000799608 16 6 -0.001073639 0.001165451 0.004076063 17 1 -0.000667859 0.000713385 0.002186326 18 1 -0.001298947 -0.000172769 -0.000642408 19 6 0.006467608 0.001356890 0.008411476 20 6 -0.000431260 -0.008177287 -0.013239111 21 8 0.001904561 -0.015868726 0.003430166 22 8 -0.004329181 -0.003758259 -0.009191408 23 8 0.001649049 -0.002143426 0.010295044 ------------------------------------------------------------------- Cartesian Forces: Max 0.023046515 RMS 0.005674686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017419623 RMS 0.003152323 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. Update second derivatives using D2CorX and points 22 23 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 --- -0.13482 -0.01392 -0.00494 0.00780 0.00951 Eigenvalues --- 0.01057 0.01359 0.01458 0.01586 0.01679 Eigenvalues --- 0.02113 0.02253 0.02333 0.02644 0.03028 Eigenvalues --- 0.03103 0.03286 0.03469 0.03563 0.03728 Eigenvalues --- 0.03928 0.04103 0.04318 0.04613 0.05040 Eigenvalues --- 0.05643 0.06663 0.06751 0.07322 0.07475 Eigenvalues --- 0.07914 0.08478 0.09123 0.09564 0.09660 Eigenvalues --- 0.10537 0.11519 0.13868 0.16285 0.20634 Eigenvalues --- 0.22984 0.27056 0.27581 0.31594 0.33888 Eigenvalues --- 0.34296 0.36085 0.37852 0.39465 0.39758 Eigenvalues --- 0.40043 0.40056 0.40192 0.40564 0.41109 Eigenvalues --- 0.42111 0.44253 0.45153 0.46567 0.55778 Eigenvalues --- 0.57423 1.10566 1.13588 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.62491 -0.59596 0.20675 0.15759 -0.13430 R1 D78 D60 D6 D79 1 0.12406 -0.09089 0.08752 0.08522 -0.08501 RFO step: Lambda0=2.911081023D-04 Lambda=-1.54252131D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.07177671 RMS(Int)= 0.00288809 Iteration 2 RMS(Cart)= 0.00343328 RMS(Int)= 0.00103809 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00103807 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62835 0.01092 0.00000 0.04967 0.04929 2.67765 R2 2.62811 0.00170 0.00000 0.00433 0.00386 2.63197 R3 2.08007 0.00010 0.00000 -0.00011 -0.00011 2.07996 R4 4.00346 -0.00110 0.00000 0.12147 0.12123 4.12469 R5 2.08626 -0.00060 0.00000 -0.00149 -0.00149 2.08478 R6 2.82722 0.00204 0.00000 -0.01015 -0.01020 2.81702 R7 2.65526 0.00029 0.00000 -0.03235 -0.03242 2.62284 R8 4.06462 -0.00244 0.00000 -0.08168 -0.08170 3.98291 R9 2.08194 -0.00023 0.00000 0.00082 0.00082 2.08276 R10 2.81333 0.00344 0.00000 0.00560 0.00630 2.81963 R11 2.07888 -0.00001 0.00000 0.00016 0.00016 2.07904 R12 2.07058 0.00010 0.00000 -0.00142 -0.00142 2.06915 R13 2.66050 0.00798 0.00000 0.02575 0.02524 2.68573 R14 2.78247 0.01634 0.00000 0.05516 0.05476 2.83723 R15 2.06465 -0.00100 0.00000 0.00135 0.00135 2.06600 R16 2.85722 -0.01742 0.00000 -0.04640 -0.04621 2.81102 R17 2.11716 -0.00099 0.00000 -0.00269 -0.00269 2.11447 R18 2.12953 -0.00021 0.00000 0.00180 0.00180 2.13132 R19 2.88277 -0.00229 0.00000 -0.00072 0.00017 2.88294 R20 2.12530 -0.00062 0.00000 -0.00060 -0.00060 2.12471 R21 2.12425 -0.00021 0.00000 -0.00098 -0.00098 2.12326 R22 4.28600 0.00538 0.00000 0.00608 0.00629 4.29229 R23 2.64766 0.00892 0.00000 -0.02716 -0.02710 2.62056 R24 2.31359 -0.00715 0.00000 -0.00616 -0.00616 2.30742 R25 2.67310 -0.01101 0.00000 -0.00710 -0.00706 2.66604 R26 2.30260 0.00741 0.00000 -0.00076 -0.00076 2.30184 A1 2.05753 -0.00055 0.00000 0.00690 0.00635 2.06388 A2 2.10578 0.00042 0.00000 -0.00688 -0.00654 2.09923 A3 2.10761 0.00015 0.00000 -0.00166 -0.00163 2.10597 A4 1.65019 -0.00043 0.00000 0.03482 0.03443 1.68461 A5 2.10531 0.00021 0.00000 -0.01705 -0.01756 2.08776 A6 2.11699 -0.00080 0.00000 -0.00956 -0.00914 2.10785 A7 1.74700 -0.00008 0.00000 -0.00233 0.00003 1.74703 A8 1.64318 0.00090 0.00000 -0.03767 -0.03954 1.60365 A9 1.99993 0.00045 0.00000 0.02764 0.02796 2.02789 A10 1.73022 0.00176 0.00000 0.01373 0.01285 1.74307 A11 2.08349 -0.00026 0.00000 0.02476 0.02419 2.10768 A12 2.02024 0.00050 0.00000 -0.00865 -0.00848 2.01176 A13 1.69069 0.00035 0.00000 -0.04174 -0.03982 1.65087 A14 1.69950 -0.00216 0.00000 0.04068 0.03938 1.73888 A15 2.08494 -0.00023 0.00000 -0.02134 -0.02076 2.06418 A16 2.05499 -0.00043 0.00000 -0.01139 -0.01132 2.04367 A17 2.10969 0.00020 0.00000 0.00153 0.00139 2.11108 A18 2.10741 0.00028 0.00000 0.01061 0.01054 2.11794 A19 1.54167 -0.00009 0.00000 0.00918 0.01144 1.55310 A20 1.82491 -0.00108 0.00000 -0.01456 -0.01858 1.80633 A21 1.89380 0.00125 0.00000 -0.06088 -0.05912 1.83468 A22 2.21686 -0.00034 0.00000 -0.00695 -0.00813 2.20874 A23 2.06793 0.00003 0.00000 0.03193 0.03105 2.09898 A24 1.84577 0.00031 0.00000 0.01002 0.01022 1.85598 A25 1.88525 0.00034 0.00000 0.04064 0.03818 1.92343 A26 1.60699 -0.00021 0.00000 -0.07213 -0.07094 1.53605 A27 1.60020 0.00109 0.00000 0.05055 0.05247 1.65267 A28 2.20412 -0.00006 0.00000 0.03958 0.03928 2.24340 A29 1.87931 -0.00085 0.00000 -0.01739 -0.01798 1.86133 A30 2.11704 0.00047 0.00000 -0.02794 -0.02714 2.08991 A31 1.95753 -0.00028 0.00000 0.00264 0.00294 1.96047 A32 1.87126 -0.00117 0.00000 -0.01738 -0.01722 1.85404 A33 1.92597 0.00303 0.00000 0.01951 0.01863 1.94460 A34 1.85968 0.00098 0.00000 0.00448 0.00435 1.86403 A35 1.94152 -0.00173 0.00000 0.00254 0.00199 1.94351 A36 1.90469 -0.00093 0.00000 -0.01391 -0.01289 1.89180 A37 1.96791 -0.00082 0.00000 -0.02375 -0.02370 1.94421 A38 1.90230 0.00076 0.00000 0.00940 0.00920 1.91150 A39 1.90526 0.00054 0.00000 0.00685 0.00702 1.91228 A40 1.92351 -0.00066 0.00000 0.00123 0.00063 1.92414 A41 1.90620 0.00044 0.00000 0.01121 0.01184 1.91804 A42 1.85518 -0.00022 0.00000 -0.00374 -0.00379 1.85139 A43 1.25128 0.00816 0.00000 0.03459 0.03494 1.28622 A44 1.88825 0.00312 0.00000 0.02663 0.02680 1.91505 A45 2.39881 -0.00964 0.00000 -0.08541 -0.08596 2.31285 A46 2.63110 0.00153 0.00000 0.05220 0.05218 2.68328 A47 1.99594 0.00654 0.00000 0.05916 0.05934 2.05528 A48 1.30550 -0.00765 0.00000 -0.02766 -0.02764 1.27786 A49 1.93611 -0.00714 0.00000 -0.04098 -0.04109 1.89501 A50 2.29051 0.01061 0.00000 0.07098 0.07110 2.36161 A51 2.68274 -0.00295 0.00000 -0.04269 -0.04270 2.64004 A52 2.05510 -0.00349 0.00000 -0.03011 -0.03008 2.02501 D1 -1.15604 -0.00049 0.00000 0.04840 0.05117 -1.10487 D2 -2.98102 -0.00017 0.00000 0.03317 0.03405 -2.94697 D3 0.54842 0.00018 0.00000 0.02408 0.02425 0.57267 D4 1.81911 -0.00027 0.00000 0.03720 0.03918 1.85829 D5 -0.00586 0.00004 0.00000 0.02197 0.02206 0.01620 D6 -2.75961 0.00040 0.00000 0.01288 0.01226 -2.74736 D7 -0.07546 0.00034 0.00000 -0.02035 -0.01991 -0.09538 D8 2.90774 0.00069 0.00000 -0.01410 -0.01466 2.89309 D9 -3.05043 0.00010 0.00000 -0.00862 -0.00739 -3.05782 D10 -0.06723 0.00046 0.00000 -0.00237 -0.00213 -0.06936 D11 -2.74610 -0.00160 0.00000 -0.14852 -0.14872 -2.89482 D12 1.30425 -0.00103 0.00000 -0.14165 -0.14060 1.16365 D13 -0.65934 -0.00141 0.00000 -0.12062 -0.12095 -0.78029 D14 -0.61288 -0.00151 0.00000 -0.15760 -0.15767 -0.77056 D15 -2.84571 -0.00095 0.00000 -0.15073 -0.14956 -2.99527 D16 1.47389 -0.00132 0.00000 -0.12970 -0.12991 1.34398 D17 1.40979 -0.00085 0.00000 -0.13831 -0.13787 1.27192 D18 -0.82304 -0.00029 0.00000 -0.13144 -0.12975 -0.95280 D19 -2.78663 -0.00066 0.00000 -0.11042 -0.11011 -2.89674 D20 -0.24016 -0.00094 0.00000 0.00604 0.00559 -0.23458 D21 -2.38202 -0.00009 0.00000 0.01382 0.01425 -2.36777 D22 1.88173 -0.00055 0.00000 0.00933 0.00972 1.89145 D23 1.46820 -0.00101 0.00000 0.02216 0.02043 1.48863 D24 -0.67365 -0.00016 0.00000 0.02994 0.02909 -0.64456 D25 -2.69310 -0.00062 0.00000 0.02545 0.02456 -2.66853 D26 -3.01575 -0.00058 0.00000 0.00623 0.00525 -3.01050 D27 1.12559 0.00027 0.00000 0.01401 0.01391 1.13950 D28 -0.89386 -0.00019 0.00000 0.00952 0.00938 -0.88447 D29 1.11500 -0.00012 0.00000 0.05435 0.05215 1.16714 D30 -1.86843 -0.00047 0.00000 0.04897 0.04775 -1.82068 D31 2.91738 0.00131 0.00000 0.02070 0.01991 2.93730 D32 -0.06604 0.00096 0.00000 0.01533 0.01552 -0.05052 D33 -0.67956 0.00128 0.00000 0.00291 0.00262 -0.67694 D34 2.62020 0.00093 0.00000 -0.00247 -0.00177 2.61843 D35 -0.69645 -0.00139 0.00000 -0.12630 -0.12850 -0.82495 D36 -2.95464 -0.00133 0.00000 -0.15000 -0.15064 -3.10528 D37 1.20959 -0.00185 0.00000 -0.12096 -0.12058 1.08901 D38 -2.81385 -0.00162 0.00000 -0.14443 -0.14614 -2.95999 D39 1.21114 -0.00157 0.00000 -0.16812 -0.16828 1.04286 D40 -0.90781 -0.00209 0.00000 -0.13909 -0.13822 -1.04603 D41 1.35745 -0.00099 0.00000 -0.12198 -0.12351 1.23394 D42 -0.90074 -0.00094 0.00000 -0.14567 -0.14565 -1.04639 D43 -3.01969 -0.00146 0.00000 -0.11664 -0.11559 -3.13528 D44 3.10822 -0.00024 0.00000 0.05956 0.05907 -3.11590 D45 -1.13942 0.00007 0.00000 0.05583 0.05546 -1.08396 D46 0.93301 -0.00006 0.00000 0.03966 0.03990 0.97292 D47 1.29490 -0.00123 0.00000 0.02460 0.02576 1.32066 D48 -2.95274 -0.00092 0.00000 0.02087 0.02215 -2.93059 D49 -0.88031 -0.00105 0.00000 0.00470 0.00660 -0.87371 D50 -0.48913 -0.00029 0.00000 0.05449 0.05458 -0.43455 D51 1.54642 0.00003 0.00000 0.05076 0.05097 1.59740 D52 -2.66433 -0.00010 0.00000 0.03459 0.03541 -2.62892 D53 -0.34141 -0.00077 0.00000 0.12671 0.12715 -0.21426 D54 1.51945 -0.00079 0.00000 0.08577 0.08543 1.60488 D55 -2.04872 -0.00180 0.00000 0.06200 0.06130 -1.98743 D56 -2.07103 0.00036 0.00000 0.12908 0.13007 -1.94095 D57 -0.21017 0.00033 0.00000 0.08814 0.08836 -0.12181 D58 2.50484 -0.00067 0.00000 0.06438 0.06422 2.56907 D59 1.65626 0.00030 0.00000 0.05654 0.05773 1.71399 D60 -2.76607 0.00028 0.00000 0.01559 0.01601 -2.75006 D61 -0.05105 -0.00073 0.00000 -0.00817 -0.00812 -0.05917 D62 1.98327 -0.00023 0.00000 -0.03327 -0.03622 1.94705 D63 1.97075 -0.00028 0.00000 -0.02964 -0.03149 1.93926 D64 -1.23175 -0.00076 0.00000 -0.03386 -0.03518 -1.26692 D65 -2.58191 0.00042 0.00000 -0.04518 -0.04657 -2.62848 D66 -2.59442 0.00037 0.00000 -0.04156 -0.04184 -2.63627 D67 0.48626 -0.00011 0.00000 -0.04577 -0.04553 0.44073 D68 0.03359 0.00031 0.00000 0.00522 0.00517 0.03877 D69 0.02108 0.00026 0.00000 0.00884 0.00990 0.03098 D70 3.10176 -0.00022 0.00000 0.00463 0.00622 3.10798 D71 -1.87789 -0.00008 0.00000 -0.05265 -0.05034 -1.92823 D72 -1.84560 0.00012 0.00000 -0.05257 -0.05149 -1.89709 D73 1.31879 -0.00119 0.00000 -0.07714 -0.07322 1.24558 D74 0.03359 0.00054 0.00000 0.00551 0.00550 0.03910 D75 0.06588 0.00074 0.00000 0.00559 0.00435 0.07023 D76 -3.05291 -0.00057 0.00000 -0.01898 -0.01737 -3.07028 D77 2.77421 -0.00054 0.00000 0.00287 0.00320 2.77741 D78 2.80650 -0.00034 0.00000 0.00294 0.00205 2.80855 D79 -0.31229 -0.00165 0.00000 -0.02162 -0.01967 -0.33196 D80 -0.45955 0.00159 0.00000 -0.02669 -0.02634 -0.48590 D81 1.67039 0.00153 0.00000 -0.03023 -0.03041 1.63999 D82 -2.58091 0.00114 0.00000 -0.02750 -0.02767 -2.60858 D83 -2.64389 0.00098 0.00000 -0.04634 -0.04573 -2.68962 D84 -0.51394 0.00092 0.00000 -0.04988 -0.04980 -0.56374 D85 1.51794 0.00053 0.00000 -0.04714 -0.04706 1.47088 D86 1.59237 0.00138 0.00000 -0.04476 -0.04430 1.54807 D87 -2.56087 0.00131 0.00000 -0.04830 -0.04837 -2.60924 D88 -0.52899 0.00093 0.00000 -0.04556 -0.04563 -0.57461 D89 -0.03171 -0.00049 0.00000 -0.00529 -0.00532 -0.03703 D90 -3.04843 -0.00150 0.00000 -0.02294 -0.02422 -3.07264 D91 3.03358 0.00004 0.00000 0.01442 0.01729 3.05087 D92 0.01687 -0.00097 0.00000 -0.00323 -0.00160 0.01526 Item Value Threshold Converged? Maximum Force 0.017420 0.000450 NO RMS Force 0.003152 0.000300 NO Maximum Displacement 0.257652 0.001800 NO RMS Displacement 0.071766 0.001200 NO Predicted change in Energy=-9.237247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222467 0.189729 -0.704915 2 6 0 -2.113273 -0.111070 0.123915 3 6 0 -2.653261 2.475303 -0.423437 4 6 0 -3.458794 1.522794 -1.031910 5 1 0 -3.772489 -0.618354 -1.210821 6 1 0 -4.149751 1.792224 -1.844546 7 6 0 -0.575343 0.597805 -1.253190 8 1 0 0.177032 0.081393 -0.648074 9 6 0 -0.800333 2.000029 -1.308327 10 1 0 -0.349890 2.786708 -0.697180 11 1 0 -2.652872 3.520250 -0.773890 12 1 0 -1.793606 -1.159676 0.247706 13 6 0 -2.322245 2.209562 1.006991 14 1 0 -1.693883 3.019535 1.455442 15 1 0 -3.303331 2.212299 1.563321 16 6 0 -1.672659 0.840505 1.183422 17 1 0 -0.552561 0.935516 1.160882 18 1 0 -1.929225 0.422992 2.194509 19 6 0 -1.245377 2.306014 -2.694343 20 6 0 -0.970565 0.053485 -2.595468 21 8 0 -1.373860 1.128437 -3.415350 22 8 0 -0.964317 -1.045783 -3.120152 23 8 0 -1.499290 3.354089 -3.267051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416951 0.000000 3 C 2.372145 2.698242 0.000000 4 C 1.392780 2.411611 1.387947 0.000000 5 H 1.100665 2.189030 3.382803 2.171388 0.000000 6 H 2.174076 3.412420 2.173851 1.100178 2.520877 7 C 2.733934 2.182694 2.920827 3.036257 3.420904 8 H 3.401699 2.424563 3.713734 3.929910 4.050314 9 C 3.083509 2.869123 2.107667 2.715065 3.962215 10 H 3.872475 3.490106 2.340391 3.372656 4.855148 11 H 3.379580 3.779379 1.102148 2.169312 4.309581 12 H 2.184039 1.103216 3.795064 3.406745 2.517203 13 C 2.796560 2.491752 1.492084 2.433210 3.875437 14 H 3.874469 3.427761 2.178711 3.397361 4.966266 15 H 3.040102 2.980969 2.106886 2.689759 3.991061 16 C 2.528089 1.490703 2.493219 2.926344 3.502850 17 H 3.341526 2.146268 3.048599 3.687739 4.290388 18 H 3.183323 2.146266 3.404387 3.736164 4.009775 19 C 3.513598 3.812888 2.677277 2.876862 4.139935 20 C 2.943436 2.954302 3.662565 3.285554 3.196779 21 O 3.412474 3.822238 3.521713 3.191121 3.696572 22 O 3.529745 3.566197 4.745825 4.144968 3.422582 23 O 4.421205 4.887019 3.192186 3.491297 5.017551 6 7 8 9 10 6 H 0.000000 7 C 3.814804 0.000000 8 H 4.804117 1.094949 0.000000 9 C 3.398429 1.421229 2.252185 0.000000 10 H 4.091991 2.269641 2.756589 1.093281 0.000000 11 H 2.524484 3.617532 4.455324 2.455320 2.418201 12 H 4.317714 2.612584 2.495213 3.659449 4.307096 13 C 3.412508 3.279915 3.676238 2.778636 2.669734 14 H 4.292726 3.801657 4.069125 3.078351 2.548393 15 H 3.536445 4.240430 4.641546 3.815288 3.763326 16 C 4.026207 2.683297 2.711455 2.883446 3.012323 17 H 4.765115 2.437685 2.129355 2.700291 2.630662 18 H 4.808274 3.708124 3.554333 4.003911 4.055036 19 C 3.069450 2.333205 3.340569 1.487525 2.240898 20 C 3.700584 1.501397 2.260553 2.339816 3.385150 21 O 3.257854 2.365193 3.340566 2.351202 3.344671 22 O 4.452914 2.517585 2.946927 3.547756 4.575621 23 O 3.389379 3.536441 4.514381 2.481657 2.871807 11 12 13 14 15 11 H 0.000000 12 H 4.866590 0.000000 13 C 2.235789 3.493957 0.000000 14 H 2.477963 4.351364 1.118929 0.000000 15 H 2.756154 3.921776 1.127848 1.803771 0.000000 16 C 3.460191 2.211542 1.525584 2.196045 2.164540 17 H 3.851688 2.600752 2.186014 2.394267 3.059227 18 H 4.350640 2.512622 2.180940 2.709915 2.342688 19 C 2.672742 4.578997 3.856010 4.234499 4.729868 20 C 4.262248 3.198874 4.410602 5.072525 5.234290 21 O 3.786020 4.339312 4.650308 5.234815 5.448374 22 O 5.404148 3.470326 5.429047 6.164020 6.166118 23 O 2.752128 5.728369 4.500514 4.738326 5.281168 16 17 18 19 20 16 C 0.000000 17 H 1.124346 0.000000 18 H 1.123583 1.796182 0.000000 19 C 4.167415 4.149821 5.283398 0.000000 20 C 3.923308 3.881091 4.898922 2.271384 0.000000 21 O 4.617455 4.653348 5.681250 1.386740 1.410807 22 O 4.751904 4.735224 5.597675 3.390406 1.218082 23 O 5.114183 5.133457 6.213277 1.221036 3.409481 21 22 23 21 O 0.000000 22 O 2.232062 0.000000 23 O 2.234111 4.434710 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 0.948141 -0.881643 1.367362 2 6 0 1.385661 -1.404918 0.125384 3 6 0 1.197013 1.272164 0.404940 4 6 0 0.795630 0.497790 1.484586 5 1 0 0.577555 -1.556241 2.154157 6 1 0 0.246411 0.936534 2.330905 7 6 0 -0.338237 -0.748356 -1.041344 8 1 0 -0.021261 -1.416054 -1.849193 9 6 0 -0.230766 0.668687 -1.023179 10 1 0 0.268362 1.323210 -1.742717 11 1 0 0.932352 2.340556 0.348173 12 1 0 1.338616 -2.492247 -0.055139 13 6 0 2.442205 0.815310 -0.278502 14 1 0 2.734800 1.488233 -1.123231 15 1 0 3.265312 0.879868 0.489853 16 6 0 2.325454 -0.634683 -0.738168 17 1 0 1.975400 -0.677397 -1.805778 18 1 0 3.337083 -1.123359 -0.722632 19 6 0 -1.396928 1.174604 -0.250622 20 6 0 -1.533868 -1.092101 -0.200808 21 8 0 -2.122737 0.106368 0.254473 22 8 0 -2.107887 -2.120883 0.108761 23 8 0 -1.796933 2.301487 -0.003519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628075 0.8601054 0.6557367 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 469.3751842690 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) = -0.446354127045E-01 A.U. after 16 cycles Convg = 0.3428D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014206297 -0.005886319 0.008164617 2 6 -0.009290934 0.003000379 -0.015785728 3 6 0.009595529 0.013866770 0.005511435 4 6 -0.008400503 -0.014648875 -0.008597595 5 1 0.000978045 0.000189960 0.000565544 6 1 -0.000315943 -0.000481389 -0.000245283 7 6 -0.010633445 0.001249273 -0.000248675 8 1 -0.001678899 0.000658226 -0.001868606 9 6 -0.004021683 -0.006080799 0.002238515 10 1 0.005309919 -0.003536566 0.000164419 11 1 -0.002445849 0.001367804 0.002000659 12 1 -0.000246852 0.001608017 -0.001392105 13 6 0.002969026 -0.001851342 0.004652647 14 1 0.002155068 -0.001281247 -0.002041093 15 1 0.001083852 0.001048511 0.001813486 16 6 -0.001362971 0.003278583 0.000652026 17 1 -0.000523978 0.000902567 0.002770797 18 1 -0.002016902 0.000492324 -0.000496246 19 6 0.002361210 0.012166863 0.008711498 20 6 0.008772666 0.005632578 0.009760400 21 8 -0.002756038 -0.011671833 -0.011826023 22 8 -0.001894202 -0.002368729 0.000288421 23 8 -0.001843411 0.002345246 -0.004793110 ------------------------------------------------------------------- Cartesian Forces: Max 0.015785728 RMS 0.005890882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016885041 RMS 0.002790898 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. Update second derivatives using D2CorX and points 23 24 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 --- -0.13544 -0.01138 0.00250 0.00780 0.00974 Eigenvalues --- 0.01087 0.01336 0.01457 0.01592 0.01752 Eigenvalues --- 0.02113 0.02288 0.02353 0.02662 0.03027 Eigenvalues --- 0.03107 0.03289 0.03529 0.03578 0.03718 Eigenvalues --- 0.03991 0.04178 0.04337 0.04663 0.05098 Eigenvalues --- 0.05714 0.06716 0.06801 0.07342 0.07469 Eigenvalues --- 0.07934 0.08465 0.09155 0.09545 0.09623 Eigenvalues --- 0.10570 0.11469 0.13885 0.16444 0.20855 Eigenvalues --- 0.24080 0.27148 0.27590 0.31867 0.33871 Eigenvalues --- 0.34312 0.36079 0.38166 0.39590 0.39778 Eigenvalues --- 0.40043 0.40077 0.40197 0.40565 0.41107 Eigenvalues --- 0.42580 0.44259 0.45184 0.46752 0.56240 Eigenvalues --- 0.57578 1.10614 1.13652 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.62946 -0.59390 0.20722 0.15252 -0.13410 R1 D60 D78 D6 D79 1 0.13039 0.09041 -0.08739 0.08608 -0.08256 RFO step: Lambda0=6.518912543D-05 Lambda=-1.43726373D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09240112 RMS(Int)= 0.00409874 Iteration 2 RMS(Cart)= 0.00502589 RMS(Int)= 0.00120076 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00120073 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67765 -0.01589 0.00000 -0.05658 -0.05574 2.62191 R2 2.63197 -0.00021 0.00000 0.00063 0.00184 2.63381 R3 2.07996 -0.00089 0.00000 0.00087 0.00087 2.08083 R4 4.12469 -0.00596 0.00000 -0.01304 -0.01368 4.11101 R5 2.08478 -0.00176 0.00000 -0.00177 -0.00177 2.08301 R6 2.81702 0.00526 0.00000 0.00309 0.00284 2.81986 R7 2.62284 0.01689 0.00000 0.06254 0.06281 2.68565 R8 3.98291 -0.00041 0.00000 0.03556 0.03553 4.01845 R9 2.08276 0.00066 0.00000 -0.00081 -0.00081 2.08195 R10 2.81963 0.00238 0.00000 0.00892 0.00907 2.82870 R11 2.07904 0.00026 0.00000 -0.00191 -0.00191 2.07713 R12 2.06915 -0.00250 0.00000 -0.00427 -0.00427 2.06489 R13 2.68573 -0.00563 0.00000 -0.01314 -0.01492 2.67082 R14 2.83723 -0.00769 0.00000 -0.07664 -0.07722 2.76001 R15 2.06600 -0.00027 0.00000 0.00106 0.00106 2.06706 R16 2.81102 0.00408 0.00000 0.03774 0.03789 2.84890 R17 2.11447 -0.00054 0.00000 0.00075 0.00075 2.11522 R18 2.13132 -0.00005 0.00000 -0.00016 -0.00016 2.13117 R19 2.88294 -0.00502 0.00000 -0.01144 -0.01154 2.87139 R20 2.12471 -0.00050 0.00000 -0.00057 -0.00057 2.12413 R21 2.12326 -0.00017 0.00000 0.00072 0.00072 2.12399 R22 4.29229 0.00063 0.00000 0.00479 0.00507 4.29736 R23 2.62056 0.01366 0.00000 0.03786 0.03831 2.65887 R24 2.30742 0.00464 0.00000 -0.00093 -0.00093 2.30650 R25 2.66604 0.00233 0.00000 0.00012 0.00040 2.66644 R26 2.30184 0.00200 0.00000 0.00355 0.00355 2.30539 A1 2.06388 0.00242 0.00000 0.00759 0.00664 2.07052 A2 2.09923 -0.00187 0.00000 -0.00212 -0.00166 2.09757 A3 2.10597 -0.00045 0.00000 -0.00434 -0.00389 2.10208 A4 1.68461 0.00016 0.00000 -0.00160 -0.00274 1.68188 A5 2.08776 -0.00218 0.00000 0.00178 0.00200 2.08975 A6 2.10785 0.00283 0.00000 0.00385 0.00347 2.11132 A7 1.74703 -0.00035 0.00000 -0.01770 -0.01586 1.73117 A8 1.60365 0.00029 0.00000 0.02011 0.01867 1.62231 A9 2.02789 -0.00061 0.00000 -0.00585 -0.00544 2.02245 A10 1.74307 -0.00430 0.00000 -0.06263 -0.06336 1.67971 A11 2.10768 0.00192 0.00000 0.00277 0.00353 2.11121 A12 2.01176 -0.00067 0.00000 0.01454 0.01422 2.02598 A13 1.65087 0.00177 0.00000 0.02187 0.02337 1.67423 A14 1.73888 0.00182 0.00000 0.03106 0.03016 1.76904 A15 2.06418 -0.00089 0.00000 -0.01281 -0.01308 2.05111 A16 2.04367 -0.00329 0.00000 0.00270 0.00121 2.04488 A17 2.11108 0.00106 0.00000 0.00081 0.00153 2.11261 A18 2.11794 0.00216 0.00000 -0.00512 -0.00441 2.11353 A19 1.55310 -0.00007 0.00000 -0.00202 -0.00080 1.55230 A20 1.80633 0.00235 0.00000 0.03987 0.03612 1.84245 A21 1.83468 -0.00218 0.00000 -0.06097 -0.05925 1.77544 A22 2.20874 -0.00135 0.00000 0.00897 0.00939 2.21813 A23 2.09898 -0.00137 0.00000 -0.00343 -0.00434 2.09464 A24 1.85598 0.00246 0.00000 0.00414 0.00451 1.86049 A25 1.92343 -0.00070 0.00000 -0.00950 -0.01379 1.90964 A26 1.53605 0.00107 0.00000 0.00611 0.00522 1.54127 A27 1.65267 0.00099 0.00000 0.03948 0.04227 1.69494 A28 2.24340 -0.00220 0.00000 -0.06704 -0.06582 2.17758 A29 1.86133 0.00026 0.00000 0.00864 0.00779 1.86912 A30 2.08991 0.00149 0.00000 0.04868 0.04807 2.13798 A31 1.96047 0.00076 0.00000 -0.00870 -0.00732 1.95315 A32 1.85404 0.00122 0.00000 0.00136 0.00202 1.85606 A33 1.94460 -0.00225 0.00000 0.00912 0.00581 1.95041 A34 1.86403 -0.00011 0.00000 -0.00043 -0.00096 1.86307 A35 1.94351 0.00080 0.00000 0.00355 0.00362 1.94713 A36 1.89180 -0.00034 0.00000 -0.00545 -0.00352 1.88828 A37 1.94421 0.00225 0.00000 0.03371 0.03203 1.97623 A38 1.91150 0.00047 0.00000 -0.00154 -0.00128 1.91022 A39 1.91228 -0.00042 0.00000 -0.01171 -0.01086 1.90143 A40 1.92414 -0.00181 0.00000 -0.00786 -0.00852 1.91562 A41 1.91804 -0.00090 0.00000 -0.01640 -0.01486 1.90318 A42 1.85139 0.00032 0.00000 0.00202 0.00164 1.85303 A43 1.28622 -0.00328 0.00000 -0.03180 -0.03193 1.25429 A44 1.91505 -0.00083 0.00000 -0.02846 -0.02859 1.88646 A45 2.31285 0.00385 0.00000 0.06535 0.06504 2.37790 A46 2.68328 -0.00059 0.00000 -0.03448 -0.03422 2.64906 A47 2.05528 -0.00302 0.00000 -0.03691 -0.03666 2.01862 A48 1.27786 0.00060 0.00000 0.02209 0.02139 1.29925 A49 1.89501 0.00608 0.00000 0.03532 0.03446 1.92947 A50 2.36161 -0.00254 0.00000 -0.03801 -0.03779 2.32382 A51 2.64004 0.00196 0.00000 0.01720 0.01766 2.65770 A52 2.02501 -0.00348 0.00000 0.00433 0.00453 2.02954 D1 -1.10487 -0.00118 0.00000 -0.02021 -0.01879 -1.12366 D2 -2.94697 -0.00026 0.00000 0.00123 0.00111 -2.94585 D3 0.57267 -0.00024 0.00000 0.00319 0.00218 0.57485 D4 1.85829 -0.00063 0.00000 -0.01351 -0.01220 1.84609 D5 0.01620 0.00029 0.00000 0.00792 0.00771 0.02390 D6 -2.74736 0.00032 0.00000 0.00988 0.00878 -2.73858 D7 -0.09538 0.00064 0.00000 0.03027 0.03017 -0.06521 D8 2.89309 0.00039 0.00000 0.01816 0.01811 2.91119 D9 -3.05782 0.00023 0.00000 0.02330 0.02332 -3.03450 D10 -0.06936 -0.00002 0.00000 0.01120 0.01126 -0.05810 D11 -2.89482 0.00243 0.00000 -0.07658 -0.07718 -2.97200 D12 1.16365 0.00347 0.00000 -0.09177 -0.09324 1.07041 D13 -0.78029 0.00066 0.00000 -0.08948 -0.08908 -0.86937 D14 -0.77056 0.00011 0.00000 -0.07949 -0.07960 -0.85016 D15 -2.99527 0.00115 0.00000 -0.09469 -0.09566 -3.09093 D16 1.34398 -0.00166 0.00000 -0.09239 -0.09150 1.25248 D17 1.27192 -0.00050 0.00000 -0.08339 -0.08333 1.18859 D18 -0.95280 0.00054 0.00000 -0.09858 -0.09939 -1.05219 D19 -2.89674 -0.00227 0.00000 -0.09629 -0.09523 -2.99196 D20 -0.23458 -0.00121 0.00000 -0.08708 -0.08778 -0.32236 D21 -2.36777 -0.00074 0.00000 -0.09854 -0.09780 -2.46557 D22 1.89145 -0.00115 0.00000 -0.09346 -0.09295 1.79850 D23 1.48863 -0.00050 0.00000 -0.07625 -0.07909 1.40953 D24 -0.64456 -0.00003 0.00000 -0.08772 -0.08911 -0.73367 D25 -2.66853 -0.00044 0.00000 -0.08263 -0.08426 -2.75279 D26 -3.01050 -0.00083 0.00000 -0.08668 -0.08821 -3.09870 D27 1.13950 -0.00035 0.00000 -0.09815 -0.09822 1.04127 D28 -0.88447 -0.00077 0.00000 -0.09306 -0.09337 -0.97784 D29 1.16714 -0.00030 0.00000 0.02279 0.02166 1.18880 D30 -1.82068 0.00006 0.00000 0.03438 0.03317 -1.78751 D31 2.93730 -0.00036 0.00000 0.00965 0.01013 2.94743 D32 -0.05052 -0.00001 0.00000 0.02124 0.02165 -0.02888 D33 -0.67694 0.00014 0.00000 0.01629 0.01728 -0.65965 D34 2.61843 0.00050 0.00000 0.02788 0.02879 2.64722 D35 -0.82495 0.00046 0.00000 -0.12985 -0.12802 -0.95297 D36 -3.10528 0.00258 0.00000 -0.05637 -0.05508 3.12282 D37 1.08901 0.00101 0.00000 -0.10594 -0.10503 0.98399 D38 -2.95999 -0.00110 0.00000 -0.12549 -0.12438 -3.08436 D39 1.04286 0.00102 0.00000 -0.05201 -0.05143 0.99143 D40 -1.04603 -0.00055 0.00000 -0.10158 -0.10138 -1.14740 D41 1.23394 -0.00095 0.00000 -0.12342 -0.12337 1.11057 D42 -1.04639 0.00117 0.00000 -0.04994 -0.05043 -1.09682 D43 -3.13528 -0.00041 0.00000 -0.09952 -0.10037 3.04753 D44 -3.11590 -0.00339 0.00000 -0.10927 -0.10980 3.05748 D45 -1.08396 -0.00238 0.00000 -0.11357 -0.11360 -1.19756 D46 0.97292 -0.00327 0.00000 -0.11441 -0.11349 0.85943 D47 1.32066 0.00078 0.00000 -0.05858 -0.05759 1.26307 D48 -2.93059 0.00178 0.00000 -0.06289 -0.06139 -2.99197 D49 -0.87371 0.00090 0.00000 -0.06372 -0.06127 -0.93498 D50 -0.43455 -0.00209 0.00000 -0.09860 -0.09850 -0.53304 D51 1.59740 -0.00109 0.00000 -0.10290 -0.10230 1.49510 D52 -2.62892 -0.00198 0.00000 -0.10374 -0.10218 -2.73110 D53 -0.21426 0.00208 0.00000 0.14499 0.14589 -0.06837 D54 1.60488 0.00165 0.00000 0.10590 0.10558 1.71046 D55 -1.98743 0.00111 0.00000 0.10016 0.09999 -1.88744 D56 -1.94095 0.00081 0.00000 0.11297 0.11419 -1.82676 D57 -0.12181 0.00038 0.00000 0.07387 0.07388 -0.04794 D58 2.56907 -0.00016 0.00000 0.06814 0.06828 2.63735 D59 1.71399 0.00152 0.00000 0.09523 0.09643 1.81042 D60 -2.75006 0.00109 0.00000 0.05613 0.05612 -2.69393 D61 -0.05917 0.00055 0.00000 0.05040 0.05053 -0.00865 D62 1.94705 0.00236 0.00000 -0.01164 -0.01532 1.93173 D63 1.93926 0.00139 0.00000 -0.03132 -0.03382 1.90544 D64 -1.26692 0.00283 0.00000 0.00372 0.00059 -1.26633 D65 -2.62848 0.00043 0.00000 -0.05347 -0.05395 -2.68242 D66 -2.63627 -0.00054 0.00000 -0.07315 -0.07245 -2.70872 D67 0.44073 0.00089 0.00000 -0.03812 -0.03803 0.40270 D68 0.03877 -0.00032 0.00000 -0.03288 -0.03308 0.00569 D69 0.03098 -0.00129 0.00000 -0.05256 -0.05158 -0.02060 D70 3.10798 0.00014 0.00000 -0.01753 -0.01716 3.09081 D71 -1.92823 -0.00013 0.00000 -0.03994 -0.03632 -1.96455 D72 -1.89709 0.00061 0.00000 -0.04008 -0.03814 -1.93524 D73 1.24558 0.00040 0.00000 -0.01977 -0.01575 1.22983 D74 0.03910 -0.00047 0.00000 -0.03406 -0.03349 0.00560 D75 0.07023 0.00028 0.00000 -0.03420 -0.03532 0.03491 D76 -3.07028 0.00006 0.00000 -0.01389 -0.01292 -3.08320 D77 2.77741 -0.00206 0.00000 -0.07377 -0.07380 2.70361 D78 2.80855 -0.00131 0.00000 -0.07391 -0.07563 2.73293 D79 -0.33196 -0.00153 0.00000 -0.05359 -0.05323 -0.38519 D80 -0.48590 0.00077 0.00000 0.12247 0.12302 -0.36288 D81 1.63999 0.00163 0.00000 0.13791 0.13735 1.77734 D82 -2.60858 0.00042 0.00000 0.12602 0.12583 -2.48275 D83 -2.68962 0.00088 0.00000 0.12419 0.12540 -2.56422 D84 -0.56374 0.00174 0.00000 0.13963 0.13974 -0.42401 D85 1.47088 0.00053 0.00000 0.12774 0.12822 1.59909 D86 1.54807 0.00076 0.00000 0.12600 0.12664 1.67471 D87 -2.60924 0.00163 0.00000 0.14145 0.14097 -2.46826 D88 -0.57461 0.00041 0.00000 0.12955 0.12945 -0.44516 D89 -0.03703 0.00043 0.00000 0.03179 0.03166 -0.00538 D90 -3.07264 0.00040 0.00000 0.01669 0.01430 -3.05834 D91 3.05087 -0.00020 0.00000 0.00513 0.00809 3.05897 D92 0.01526 -0.00022 0.00000 -0.00997 -0.00927 0.00600 Item Value Threshold Converged? Maximum Force 0.016885 0.000450 NO RMS Force 0.002791 0.000300 NO Maximum Displacement 0.346622 0.001800 NO RMS Displacement 0.092366 0.001200 NO Predicted change in Energy=-1.026888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.190274 0.219919 -0.764594 2 6 0 -2.124154 -0.106166 0.061292 3 6 0 -2.635593 2.521234 -0.355778 4 6 0 -3.445483 1.564924 -1.026085 5 1 0 -3.715080 -0.567285 -1.327950 6 1 0 -4.130338 1.865770 -1.831464 7 6 0 -0.563776 0.666920 -1.242606 8 1 0 0.181258 0.197742 -0.595481 9 6 0 -0.829488 2.048825 -1.373960 10 1 0 -0.336250 2.836434 -0.797008 11 1 0 -2.655294 3.583818 -0.646154 12 1 0 -1.789576 -1.153913 0.134150 13 6 0 -2.269701 2.197565 1.059148 14 1 0 -1.563168 2.950933 1.490591 15 1 0 -3.223298 2.266550 1.657268 16 6 0 -1.728008 0.784100 1.191409 17 1 0 -0.607091 0.812592 1.270193 18 1 0 -2.098249 0.338058 2.154357 19 6 0 -1.341311 2.270464 -2.774565 20 6 0 -0.912882 0.051633 -2.520377 21 8 0 -1.409943 1.020775 -3.417412 22 8 0 -0.832388 -1.088474 -2.946966 23 8 0 -1.672273 3.231370 -3.450475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387454 0.000000 3 C 2.402260 2.709013 0.000000 4 C 1.393753 2.391828 1.421183 0.000000 5 H 1.101127 2.161867 3.413116 2.170281 0.000000 6 H 2.175031 3.390550 2.200350 1.099168 2.519072 7 C 2.706806 2.175452 2.918453 3.026141 3.385449 8 H 3.375843 2.416327 3.659333 3.899725 4.037725 9 C 3.047873 2.894839 2.126471 2.683022 3.895226 10 H 3.872035 3.548546 2.362417 3.366979 4.825318 11 H 3.408233 3.794545 1.101722 2.201063 4.338162 12 H 2.158034 1.102281 3.802957 3.388252 2.487858 13 C 2.843338 2.514772 1.496882 2.476064 3.928326 14 H 3.897662 3.421032 2.178031 3.434791 4.995273 15 H 3.170995 3.063501 2.112490 2.782450 4.145358 16 C 2.506486 1.492204 2.497026 2.911476 3.481647 17 H 3.341325 2.146401 3.110958 3.727649 4.279486 18 H 3.118774 2.139843 3.369834 3.665441 3.944649 19 C 3.415169 3.781970 2.754738 2.825334 3.972442 20 C 2.880556 2.856063 3.708389 3.307117 3.107612 21 O 3.293689 3.725785 3.623147 3.187156 3.493056 22 O 3.469043 3.418070 4.795393 4.190295 3.347053 23 O 4.311278 4.865784 3.318046 3.434965 4.807073 6 7 8 9 10 6 H 0.000000 7 C 3.808459 0.000000 8 H 4.785377 1.092691 0.000000 9 C 3.337428 1.413336 2.248142 0.000000 10 H 4.050604 2.226458 2.696502 1.093840 0.000000 11 H 2.555857 3.638474 4.417477 2.493887 2.441169 12 H 4.296660 2.591038 2.498704 3.667928 4.347652 13 C 3.453649 3.248250 3.569914 2.831316 2.755305 14 H 4.336356 3.699441 3.869726 3.091559 2.598374 15 H 3.626926 4.247487 4.576663 3.868601 3.831878 16 C 4.009858 2.700666 2.679942 2.997997 3.178501 17 H 4.810689 2.517390 2.116666 2.927333 2.905617 18 H 4.727585 3.741940 3.574556 4.121347 4.249362 19 C 2.971850 2.350066 3.370875 1.507575 2.289367 20 C 3.757355 1.460532 2.218945 2.304344 3.325300 21 O 3.260337 2.360295 3.342543 2.359981 3.363919 22 O 4.566002 2.461383 2.865539 3.509559 4.502596 23 O 3.244710 3.560879 4.559547 2.533893 2.996969 11 12 13 14 15 11 H 0.000000 12 H 4.878979 0.000000 13 C 2.231241 3.509778 0.000000 14 H 2.481726 4.329082 1.119328 0.000000 15 H 2.713591 4.009366 1.127765 1.803384 0.000000 16 C 3.474899 2.208502 1.519476 2.193592 2.156520 17 H 3.942996 2.560469 2.174158 2.352692 3.018006 18 H 4.322976 2.530314 2.164866 2.748457 2.287339 19 C 2.825170 4.515299 3.945197 4.324791 4.814876 20 C 4.361771 3.044413 4.388506 4.991661 5.262756 21 O 3.974916 4.181744 4.707824 5.276123 5.531056 22 O 5.517883 3.227038 5.377069 6.045061 6.178318 23 O 2.992451 5.665157 4.665016 4.950221 5.424536 16 17 18 19 20 16 C 0.000000 17 H 1.124043 0.000000 18 H 1.123967 1.797353 0.000000 19 C 4.252971 4.361713 5.348030 0.000000 20 C 3.870180 3.878271 4.831177 2.274065 0.000000 21 O 4.625842 4.760415 5.655482 1.407012 1.411020 22 O 4.629775 4.631333 5.446182 3.401645 1.219959 23 O 5.247793 5.410158 6.321935 1.220546 3.398895 21 22 23 21 O 0.000000 22 O 2.236922 0.000000 23 O 2.226352 4.429445 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 0.866322 -0.727391 1.415888 2 6 0 1.332340 -1.360340 0.272545 3 6 0 1.253118 1.347511 0.268709 4 6 0 0.777989 0.663553 1.420323 5 1 0 0.423897 -1.317101 2.233802 6 1 0 0.221779 1.193698 2.206291 7 6 0 -0.306147 -0.753878 -1.023663 8 1 0 0.070411 -1.439569 -1.786555 9 6 0 -0.264555 0.658565 -1.051859 10 1 0 0.199857 1.253215 -1.843817 11 1 0 1.051580 2.420869 0.123531 12 1 0 1.237478 -2.454284 0.176052 13 6 0 2.481385 0.781447 -0.372841 14 1 0 2.743829 1.318873 -1.318987 15 1 0 3.328605 0.962177 0.349244 16 6 0 2.360290 -0.716566 -0.596676 17 1 0 2.119643 -0.921334 -1.675394 18 1 0 3.356821 -1.198312 -0.401363 19 6 0 -1.444518 1.152621 -0.254127 20 6 0 -1.470404 -1.121068 -0.221895 21 8 0 -2.123117 0.032913 0.261083 22 8 0 -1.977132 -2.191210 0.071915 23 8 0 -1.933353 2.237676 0.016848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678217 0.8613702 0.6530434 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 469.2898242799 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) = -0.467617681340E-01 A.U. after 16 cycles Convg = 0.3810D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008419078 0.003943828 -0.006754436 2 6 0.009959547 -0.000990879 0.005456012 3 6 -0.008884953 -0.014201625 -0.008787332 4 6 0.011111411 0.012644119 0.009403788 5 1 -0.000259387 0.000277927 -0.000690802 6 1 0.000244692 0.000484632 0.000480140 7 6 -0.001956770 0.010439699 0.014085964 8 1 0.000875268 0.001319290 0.000711699 9 6 -0.008377921 0.008793399 0.000026000 10 1 0.001052174 0.000758450 -0.003391119 11 1 -0.002325105 -0.001161540 0.000523194 12 1 0.000900645 -0.000091096 -0.000306067 13 6 -0.002659635 -0.000113577 -0.006286248 14 1 0.001782260 -0.001420392 -0.002092541 15 1 0.000579579 0.001668575 0.000843413 16 6 0.003528747 -0.000160332 0.002237890 17 1 -0.000100028 -0.000048462 0.001676046 18 1 -0.001180050 -0.000724783 -0.000158088 19 6 0.006677307 -0.003806641 0.008705138 20 6 -0.002323517 -0.012103022 -0.016024392 21 8 0.001451740 -0.001207414 0.001261509 22 8 -0.001804075 -0.005322265 -0.005065716 23 8 0.000127148 0.001022109 0.004145946 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024392 RMS 0.005623539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020111867 RMS 0.002944580 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. Update second derivatives using D2CorX and points 24 25 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 --- -0.13573 -0.00395 0.00369 0.00734 0.00977 Eigenvalues --- 0.01109 0.01332 0.01455 0.01600 0.01761 Eigenvalues --- 0.02121 0.02297 0.02348 0.02680 0.03053 Eigenvalues --- 0.03104 0.03300 0.03560 0.03608 0.03739 Eigenvalues --- 0.03989 0.04168 0.04325 0.04671 0.05165 Eigenvalues --- 0.05759 0.06748 0.06871 0.07345 0.07486 Eigenvalues --- 0.07982 0.08554 0.09195 0.09552 0.09707 Eigenvalues --- 0.10599 0.11679 0.14155 0.16640 0.21217 Eigenvalues --- 0.25324 0.27277 0.28129 0.32353 0.33983 Eigenvalues --- 0.34535 0.36266 0.38250 0.39635 0.39807 Eigenvalues --- 0.40045 0.40111 0.40198 0.40573 0.41143 Eigenvalues --- 0.42811 0.44296 0.45326 0.47087 0.56293 Eigenvalues --- 0.57606 1.10663 1.13697 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.62915 -0.59397 0.20790 0.15161 -0.13626 R1 D78 D60 D6 D79 1 0.13132 -0.09224 0.08877 0.08576 -0.08472 RFO step: Lambda0=9.477987228D-05 Lambda=-1.05984356D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.06745797 RMS(Int)= 0.00534412 Iteration 2 RMS(Cart)= 0.00538156 RMS(Int)= 0.00094039 Iteration 3 RMS(Cart)= 0.00004499 RMS(Int)= 0.00093940 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62191 0.00990 0.00000 0.00337 0.00430 2.62621 R2 2.63381 -0.00031 0.00000 0.00674 0.00732 2.64113 R3 2.08083 0.00028 0.00000 -0.00046 -0.00046 2.08037 R4 4.11101 -0.00387 0.00000 -0.08002 -0.07970 4.03131 R5 2.08301 0.00034 0.00000 0.00124 0.00124 2.08425 R6 2.81986 -0.00077 0.00000 -0.00214 -0.00151 2.81835 R7 2.68565 -0.01804 0.00000 -0.11597 -0.11635 2.56930 R8 4.01845 -0.00243 0.00000 0.10281 0.10199 4.12044 R9 2.08195 -0.00122 0.00000 0.00229 0.00229 2.08424 R10 2.82870 -0.00360 0.00000 -0.02686 -0.02732 2.80138 R11 2.07713 -0.00037 0.00000 0.00401 0.00401 2.08114 R12 2.06489 0.00045 0.00000 -0.00127 -0.00127 2.06361 R13 2.67082 0.00125 0.00000 -0.02438 -0.02633 2.64449 R14 2.76001 0.02011 0.00000 0.10539 0.10516 2.86517 R15 2.06706 -0.00077 0.00000 0.00130 0.00130 2.06836 R16 2.84890 -0.01084 0.00000 -0.04141 -0.04185 2.80705 R17 2.11522 -0.00064 0.00000 0.00459 0.00459 2.11981 R18 2.13117 0.00006 0.00000 -0.00029 -0.00029 2.13088 R19 2.87139 0.00043 0.00000 0.01663 0.01687 2.88827 R20 2.12413 0.00002 0.00000 -0.00276 -0.00276 2.12137 R21 2.12399 0.00054 0.00000 0.00311 0.00311 2.12710 R22 4.29736 0.00239 0.00000 0.00692 0.00784 4.30520 R23 2.65887 0.00193 0.00000 0.01366 0.01380 2.67267 R24 2.30650 -0.00153 0.00000 0.00668 0.00668 2.31318 R25 2.66644 -0.00278 0.00000 -0.01268 -0.01248 2.65396 R26 2.30539 0.00663 0.00000 0.00117 0.00117 2.30656 A1 2.07052 -0.00206 0.00000 -0.00718 -0.00784 2.06268 A2 2.09757 0.00168 0.00000 0.01286 0.01326 2.11083 A3 2.10208 0.00038 0.00000 -0.00746 -0.00730 2.09478 A4 1.68188 -0.00117 0.00000 0.02593 0.02694 1.70882 A5 2.08975 0.00164 0.00000 -0.00646 -0.00606 2.08370 A6 2.11132 -0.00151 0.00000 0.00450 0.00300 2.11432 A7 1.73117 -0.00021 0.00000 -0.02308 -0.02349 1.70769 A8 1.62231 0.00071 0.00000 -0.00642 -0.00685 1.61547 A9 2.02245 0.00010 0.00000 0.00295 0.00393 2.02638 A10 1.67971 0.00222 0.00000 0.00861 0.01064 1.69035 A11 2.11121 -0.00169 0.00000 -0.01628 -0.01646 2.09475 A12 2.02598 0.00170 0.00000 0.05460 0.05234 2.07832 A13 1.67423 0.00063 0.00000 0.04136 0.04014 1.71437 A14 1.76904 -0.00255 0.00000 -0.09906 -0.09860 1.67044 A15 2.05111 -0.00022 0.00000 -0.01763 -0.01621 2.03489 A16 2.04488 0.00283 0.00000 0.02124 0.01934 2.06422 A17 2.11261 -0.00073 0.00000 -0.02073 -0.01979 2.09281 A18 2.11353 -0.00204 0.00000 -0.00051 0.00034 2.11387 A19 1.55230 -0.00060 0.00000 -0.01823 -0.01829 1.53401 A20 1.84245 -0.00074 0.00000 0.02897 0.02861 1.87106 A21 1.77544 0.00176 0.00000 -0.02241 -0.02174 1.75369 A22 2.21813 0.00015 0.00000 -0.00798 -0.00817 2.20996 A23 2.09464 0.00040 0.00000 0.00427 0.00427 2.09891 A24 1.86049 -0.00062 0.00000 0.00911 0.00917 1.86966 A25 1.90964 0.00019 0.00000 -0.02714 -0.02796 1.88168 A26 1.54127 0.00110 0.00000 0.03201 0.03281 1.57408 A27 1.69494 -0.00077 0.00000 0.01748 0.01822 1.71316 A28 2.17758 0.00089 0.00000 0.02882 0.02844 2.20602 A29 1.86912 0.00028 0.00000 -0.00300 -0.00309 1.86603 A30 2.13798 -0.00159 0.00000 -0.03991 -0.03982 2.09816 A31 1.95315 -0.00081 0.00000 -0.02369 -0.02182 1.93132 A32 1.85606 -0.00164 0.00000 0.00724 0.00755 1.86360 A33 1.95041 0.00382 0.00000 0.04223 0.03711 1.98752 A34 1.86307 0.00084 0.00000 -0.00579 -0.00631 1.85677 A35 1.94713 -0.00238 0.00000 -0.03657 -0.03388 1.91326 A36 1.88828 0.00010 0.00000 0.01817 0.01779 1.90608 A37 1.97623 -0.00405 0.00000 -0.01817 -0.02254 1.95370 A38 1.91022 0.00114 0.00000 0.01826 0.01965 1.92987 A39 1.90143 0.00135 0.00000 -0.01434 -0.01302 1.88840 A40 1.91562 0.00138 0.00000 0.00340 0.00553 1.92115 A41 1.90318 0.00112 0.00000 0.01072 0.01098 1.91417 A42 1.85303 -0.00074 0.00000 0.00115 0.00051 1.85354 A43 1.25429 0.00679 0.00000 0.03355 0.03348 1.28776 A44 1.88646 0.00517 0.00000 0.02851 0.02816 1.91463 A45 2.37790 -0.00691 0.00000 -0.04218 -0.04212 2.33578 A46 2.64906 0.00015 0.00000 0.00783 0.00776 2.65682 A47 2.01862 0.00174 0.00000 0.01330 0.01340 2.03202 A48 1.29925 -0.00646 0.00000 -0.03955 -0.03953 1.25972 A49 1.92947 -0.00677 0.00000 -0.03756 -0.03781 1.89166 A50 2.32382 0.00704 0.00000 0.01938 0.01912 2.34294 A51 2.65770 -0.00057 0.00000 0.01761 0.01720 2.67490 A52 2.02954 -0.00028 0.00000 0.01731 0.01729 2.04683 D1 -1.12366 -0.00040 0.00000 -0.00792 -0.00726 -1.13092 D2 -2.94585 0.00015 0.00000 0.00499 0.00553 -2.94032 D3 0.57485 -0.00057 0.00000 0.00140 0.00206 0.57691 D4 1.84609 -0.00036 0.00000 -0.02035 -0.01994 1.82615 D5 0.02390 0.00019 0.00000 -0.00744 -0.00715 0.01675 D6 -2.73858 -0.00053 0.00000 -0.01103 -0.01062 -2.74920 D7 -0.06521 0.00007 0.00000 0.01262 0.01350 -0.05170 D8 2.91119 0.00035 0.00000 0.01274 0.01288 2.92408 D9 -3.03450 -0.00010 0.00000 0.02302 0.02398 -3.01053 D10 -0.05810 0.00018 0.00000 0.02314 0.02336 -0.03475 D11 -2.97200 -0.00191 0.00000 -0.05735 -0.05770 -3.02971 D12 1.07041 -0.00172 0.00000 -0.04842 -0.04820 1.02221 D13 -0.86937 -0.00146 0.00000 -0.05942 -0.05901 -0.92838 D14 -0.85016 -0.00056 0.00000 -0.06268 -0.06280 -0.91296 D15 -3.09093 -0.00036 0.00000 -0.05375 -0.05329 3.13896 D16 1.25248 -0.00011 0.00000 -0.06475 -0.06411 1.18837 D17 1.18859 -0.00034 0.00000 -0.06422 -0.06315 1.12544 D18 -1.05219 -0.00015 0.00000 -0.05528 -0.05365 -1.10583 D19 -2.99196 0.00011 0.00000 -0.06628 -0.06446 -3.05642 D20 -0.32236 0.00081 0.00000 -0.09459 -0.09383 -0.41619 D21 -2.46557 0.00101 0.00000 -0.09980 -0.09949 -2.56506 D22 1.79850 0.00051 0.00000 -0.10325 -0.10351 1.69499 D23 1.40953 -0.00035 0.00000 -0.06740 -0.06588 1.34365 D24 -0.73367 -0.00015 0.00000 -0.07261 -0.07155 -0.80522 D25 -2.75279 -0.00065 0.00000 -0.07605 -0.07557 -2.82836 D26 -3.09870 -0.00022 0.00000 -0.09609 -0.09513 3.08935 D27 1.04127 -0.00002 0.00000 -0.10130 -0.10079 0.94048 D28 -0.97784 -0.00052 0.00000 -0.10474 -0.10481 -1.08266 D29 1.18880 -0.00059 0.00000 -0.03197 -0.03250 1.15630 D30 -1.78751 -0.00101 0.00000 -0.03007 -0.02988 -1.81739 D31 2.94743 0.00118 0.00000 0.01892 0.01776 2.96519 D32 -0.02888 0.00076 0.00000 0.02083 0.02037 -0.00850 D33 -0.65965 0.00069 0.00000 0.06266 0.06270 -0.59695 D34 2.64722 0.00028 0.00000 0.06457 0.06532 2.71254 D35 -0.95297 -0.00043 0.00000 -0.02227 -0.02242 -0.97539 D36 3.12282 -0.00190 0.00000 -0.06077 -0.06005 3.06277 D37 0.98399 -0.00040 0.00000 -0.02542 -0.02589 0.95810 D38 -3.08436 0.00076 0.00000 -0.01528 -0.01631 -3.10068 D39 0.99143 -0.00071 0.00000 -0.05377 -0.05394 0.93749 D40 -1.14740 0.00079 0.00000 -0.01843 -0.01978 -1.16719 D41 1.11057 0.00140 0.00000 0.01432 0.01301 1.12358 D42 -1.09682 -0.00007 0.00000 -0.02417 -0.02462 -1.12144 D43 3.04753 0.00143 0.00000 0.01117 0.00954 3.05707 D44 3.05748 0.00041 0.00000 -0.18337 -0.18527 2.87222 D45 -1.19756 0.00002 0.00000 -0.19845 -0.19975 -1.39731 D46 0.85943 0.00122 0.00000 -0.14924 -0.15161 0.70783 D47 1.26307 -0.00130 0.00000 -0.15641 -0.15560 1.10746 D48 -2.99197 -0.00169 0.00000 -0.17149 -0.17009 3.12112 D49 -0.93498 -0.00049 0.00000 -0.12228 -0.12195 -1.05693 D50 -0.53304 -0.00049 0.00000 -0.14170 -0.14273 -0.67577 D51 1.49510 -0.00088 0.00000 -0.15678 -0.15722 1.33788 D52 -2.73110 0.00032 0.00000 -0.10757 -0.10907 -2.84017 D53 -0.06837 -0.00244 0.00000 0.02967 0.02939 -0.03898 D54 1.71046 -0.00040 0.00000 0.06521 0.06489 1.77535 D55 -1.88744 -0.00176 0.00000 0.02218 0.02138 -1.86605 D56 -1.82676 -0.00110 0.00000 0.03340 0.03381 -1.79296 D57 -0.04794 0.00094 0.00000 0.06894 0.06930 0.02137 D58 2.63735 -0.00042 0.00000 0.02592 0.02580 2.66315 D59 1.81042 -0.00102 0.00000 0.01988 0.02045 1.83088 D60 -2.69393 0.00102 0.00000 0.05542 0.05595 -2.63798 D61 -0.00865 -0.00034 0.00000 0.01240 0.01245 0.00380 D62 1.93173 -0.00011 0.00000 0.01771 0.01745 1.94917 D63 1.90544 0.00027 0.00000 0.02556 0.02544 1.93088 D64 -1.26633 -0.00022 0.00000 -0.01203 -0.01202 -1.27836 D65 -2.68242 0.00034 0.00000 -0.01622 -0.01614 -2.69856 D66 -2.70872 0.00072 0.00000 -0.00837 -0.00814 -2.71686 D67 0.40270 0.00023 0.00000 -0.04597 -0.04561 0.35709 D68 0.00569 0.00021 0.00000 -0.00818 -0.00818 -0.00249 D69 -0.02060 0.00059 0.00000 -0.00033 -0.00018 -0.02079 D70 3.09081 0.00010 0.00000 -0.03793 -0.03765 3.05316 D71 -1.96455 0.00027 0.00000 0.01543 0.01589 -1.94866 D72 -1.93524 0.00009 0.00000 0.00320 0.00343 -1.93180 D73 1.22983 -0.00042 0.00000 0.02456 0.02464 1.25447 D74 0.00560 0.00025 0.00000 -0.00790 -0.00812 -0.00252 D75 0.03491 0.00007 0.00000 -0.02013 -0.02058 0.01434 D76 -3.08320 -0.00045 0.00000 0.00123 0.00063 -3.08257 D77 2.70361 -0.00030 0.00000 -0.02797 -0.02730 2.67631 D78 2.73293 -0.00048 0.00000 -0.04020 -0.03976 2.69316 D79 -0.38519 -0.00099 0.00000 -0.01884 -0.01855 -0.40374 D80 -0.36288 0.00105 0.00000 0.16944 0.16918 -0.19369 D81 1.77734 0.00071 0.00000 0.18285 0.18276 1.96010 D82 -2.48275 0.00123 0.00000 0.19221 0.19287 -2.28988 D83 -2.56422 0.00101 0.00000 0.19659 0.19642 -2.36780 D84 -0.42401 0.00067 0.00000 0.21000 0.21000 -0.21400 D85 1.59909 0.00119 0.00000 0.21936 0.22010 1.81920 D86 1.67471 0.00129 0.00000 0.21342 0.21277 1.88748 D87 -2.46826 0.00094 0.00000 0.22683 0.22635 -2.24191 D88 -0.44516 0.00146 0.00000 0.23619 0.23645 -0.20871 D89 -0.00538 -0.00021 0.00000 0.00778 0.00771 0.00234 D90 -3.05834 -0.00071 0.00000 0.05590 0.05618 -3.00216 D91 3.05897 0.00023 0.00000 -0.01014 -0.01039 3.04858 D92 0.00600 -0.00028 0.00000 0.03799 0.03808 0.04408 Item Value Threshold Converged? Maximum Force 0.020112 0.000450 NO RMS Force 0.002945 0.000300 NO Maximum Displacement 0.340613 0.001800 NO RMS Displacement 0.068791 0.001200 NO Predicted change in Energy=-9.648132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203105 0.226446 -0.781700 2 6 0 -2.123739 -0.103579 0.029104 3 6 0 -2.723894 2.501715 -0.339548 4 6 0 -3.483061 1.579885 -0.989509 5 1 0 -3.713965 -0.540499 -1.384001 6 1 0 -4.190547 1.879460 -1.778532 7 6 0 -0.576964 0.703757 -1.198322 8 1 0 0.145403 0.264539 -0.507110 9 6 0 -0.850190 2.065943 -1.366032 10 1 0 -0.365516 2.895003 -0.840918 11 1 0 -2.804652 3.569198 -0.604920 12 1 0 -1.765809 -1.146484 0.055782 13 6 0 -2.222307 2.192213 1.020674 14 1 0 -1.401616 2.899950 1.310346 15 1 0 -3.074608 2.384637 1.733463 16 6 0 -1.740980 0.751444 1.189587 17 1 0 -0.629243 0.732217 1.344043 18 1 0 -2.194851 0.306743 2.118696 19 6 0 -1.328307 2.242277 -2.761312 20 6 0 -0.886051 0.020880 -2.516256 21 8 0 -1.358347 0.989451 -3.416914 22 8 0 -0.754255 -1.117240 -2.937113 23 8 0 -1.645758 3.215833 -3.431972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389730 0.000000 3 C 2.366852 2.698823 0.000000 4 C 1.397626 2.391522 1.359615 0.000000 5 H 1.100885 2.171769 3.365440 2.169094 0.000000 6 H 2.168219 3.386987 2.146845 1.101290 2.497796 7 C 2.701484 2.133278 2.929071 3.042466 3.379855 8 H 3.359963 2.360517 3.642238 3.889549 4.038780 9 C 3.043255 2.876657 2.180444 2.703707 3.872347 10 H 3.895718 3.583263 2.442948 3.386842 4.828014 11 H 3.371055 3.788788 1.102934 2.136706 4.280587 12 H 2.156880 1.102940 3.792567 3.387429 2.497099 13 C 2.841612 2.502716 1.482426 2.450567 3.933855 14 H 3.843129 3.344283 2.151549 3.371100 4.944002 15 H 3.316677 3.162311 2.105727 2.868630 4.322474 16 C 2.509862 1.491405 2.523455 2.910261 3.490722 17 H 3.376292 2.158967 3.217634 3.782629 4.310167 18 H 3.071696 2.130684 3.337777 3.597403 3.910807 19 C 3.390768 3.731242 2.807118 2.867231 3.915634 20 C 2.901669 2.833058 3.777601 3.392037 3.097458 21 O 3.306004 3.695345 3.690778 3.279530 3.467336 22 O 3.528196 3.420737 4.870694 4.302793 3.391853 23 O 4.287856 4.819337 3.351929 3.466646 4.752020 6 7 8 9 10 6 H 0.000000 7 C 3.844073 0.000000 8 H 4.798431 1.092017 0.000000 9 C 3.370893 1.399403 2.230248 0.000000 10 H 4.067101 2.230248 2.700334 1.094529 0.000000 11 H 2.480582 3.677700 4.430933 2.580502 2.541579 12 H 4.289568 2.531703 2.441426 3.630371 4.370183 13 C 3.436181 3.137929 3.414103 2.755905 2.721601 14 H 4.284939 3.434637 3.555532 2.857033 2.387774 15 H 3.719494 4.202255 4.459086 3.828377 3.771882 16 C 4.010303 2.656938 2.583466 3.008754 3.257253 17 H 4.873349 2.543062 2.060477 3.028555 3.085652 18 H 4.652378 3.711844 3.517588 4.128707 4.336458 19 C 3.047936 2.318296 3.341361 1.485428 2.245202 20 C 3.862415 1.516181 2.271549 2.346611 3.367239 21 O 3.390836 2.369457 3.354656 2.371324 3.354489 22 O 4.704320 2.524056 2.936599 3.551078 4.543484 23 O 3.315978 3.527327 4.524733 2.494651 2.907836 11 12 13 14 15 11 H 0.000000 12 H 4.873744 0.000000 13 C 2.208567 3.505182 0.000000 14 H 2.466708 4.252081 1.121756 0.000000 15 H 2.635165 4.122667 1.127614 1.800966 0.000000 16 C 3.505908 2.210941 1.528405 2.178492 2.177541 17 H 4.071772 2.545764 2.184951 2.301470 2.976903 18 H 4.293431 2.559601 2.182064 2.829730 2.289109 19 C 2.930929 4.428445 3.886536 4.125083 4.824193 20 C 4.463721 2.958393 4.360062 4.816403 5.332658 21 O 4.080957 4.097299 4.678167 5.098909 5.605219 22 O 5.621918 3.159354 5.363929 5.881990 6.281836 23 O 3.075732 5.586470 4.605026 4.759093 5.423488 16 17 18 19 20 16 C 0.000000 17 H 1.122580 0.000000 18 H 1.125611 1.797844 0.000000 19 C 4.242934 4.429775 5.320871 0.000000 20 C 3.872713 3.933683 4.824671 2.278212 0.000000 21 O 4.628489 4.823326 5.639929 1.414316 1.404414 22 O 4.636299 4.665235 5.446490 3.412740 1.220577 23 O 5.238424 5.478318 6.290804 1.224080 3.409314 21 22 23 21 O 0.000000 22 O 2.243498 0.000000 23 O 2.244908 4.451426 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 0.854049 -0.710809 1.433595 2 6 0 1.265494 -1.377278 0.285605 3 6 0 1.334464 1.320472 0.317758 4 6 0 0.864762 0.686750 1.425156 5 1 0 0.368237 -1.252938 2.259447 6 1 0 0.358330 1.244645 2.228349 7 6 0 -0.294943 -0.718634 -1.011353 8 1 0 0.101527 -1.399075 -1.767867 9 6 0 -0.247445 0.679686 -1.039185 10 1 0 0.178743 1.299334 -1.834417 11 1 0 1.204161 2.410232 0.208631 12 1 0 1.087496 -2.462100 0.196416 13 6 0 2.444269 0.704873 -0.448373 14 1 0 2.534136 1.175983 -1.462431 15 1 0 3.396515 0.951993 0.102691 16 6 0 2.327612 -0.811942 -0.595639 17 1 0 2.134903 -1.081229 -1.668268 18 1 0 3.306266 -1.295685 -0.321360 19 6 0 -1.409712 1.167355 -0.253176 20 6 0 -1.513139 -1.107812 -0.196894 21 8 0 -2.136128 0.066229 0.256856 22 8 0 -2.055617 -2.168052 0.070344 23 8 0 -1.861102 2.278432 -0.007969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585485 0.8610937 0.6529053 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 469.0649595186 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) = -0.481007958882E-01 A.U. after 15 cycles Convg = 0.6137D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060239 -0.006628951 -0.000877486 2 6 -0.000331014 -0.006001222 0.003174239 3 6 0.013236274 0.028169901 0.014336293 4 6 -0.021571844 -0.020036857 -0.020006489 5 1 0.000338203 -0.000378930 0.000300399 6 1 -0.000933184 -0.000498996 -0.000876524 7 6 -0.000762322 -0.011554304 -0.014568460 8 1 0.002240378 -0.000875125 -0.001865785 9 6 0.003621275 0.001004009 -0.004049336 10 1 -0.002795438 -0.000835317 0.001214788 11 1 0.001668153 0.001236829 0.000239738 12 1 -0.000202428 -0.000459525 0.000875097 13 6 0.006894635 -0.001104466 0.010583390 14 1 0.000552447 -0.000039377 -0.000511468 15 1 0.000689586 -0.000575280 0.000390757 16 6 -0.005483195 0.003968798 -0.000356198 17 1 -0.000606187 0.000004974 0.001069970 18 1 -0.000625529 0.001052764 -0.000606064 19 6 -0.000821912 0.007166172 -0.007823195 20 6 0.007618040 0.007885992 0.013025326 21 8 -0.000427793 0.003136331 0.002149525 22 8 -0.002721115 0.003017720 0.001405508 23 8 0.000362731 -0.007655141 0.002775977 ------------------------------------------------------------------- Cartesian Forces: Max 0.028169901 RMS 0.007273420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035507867 RMS 0.003559044 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. Update second derivatives using D2CorX and points 25 26 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 --- -0.13591 -0.00782 0.00377 0.00890 0.00979 Eigenvalues --- 0.01153 0.01349 0.01453 0.01615 0.01762 Eigenvalues --- 0.02139 0.02301 0.02452 0.02705 0.03064 Eigenvalues --- 0.03116 0.03349 0.03528 0.03648 0.03813 Eigenvalues --- 0.04030 0.04195 0.04353 0.04683 0.05220 Eigenvalues --- 0.05808 0.06767 0.07001 0.07359 0.07505 Eigenvalues --- 0.08078 0.08697 0.09280 0.09526 0.09733 Eigenvalues --- 0.10620 0.11894 0.14470 0.16745 0.21627 Eigenvalues --- 0.25552 0.27501 0.29326 0.32969 0.34059 Eigenvalues --- 0.34750 0.36618 0.38394 0.39637 0.39826 Eigenvalues --- 0.40048 0.40113 0.40199 0.40576 0.41237 Eigenvalues --- 0.43189 0.44341 0.45433 0.47310 0.56439 Eigenvalues --- 0.57724 1.10740 1.13752 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.62770 0.59599 -0.20862 -0.14992 0.13620 R1 D60 D78 D6 D79 1 -0.13105 -0.09179 0.08943 -0.08541 0.08205 RFO step: Lambda0=4.049271630D-07 Lambda=-1.41549949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.06899925 RMS(Int)= 0.00325567 Iteration 2 RMS(Cart)= 0.00381568 RMS(Int)= 0.00088158 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00088154 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62621 0.00328 0.00000 0.02269 0.02204 2.64825 R2 2.64113 0.00414 0.00000 0.00407 0.00261 2.64374 R3 2.08037 -0.00006 0.00000 -0.00070 -0.00070 2.07967 R4 4.03131 0.00780 0.00000 0.15822 0.15819 4.18950 R5 2.08425 0.00039 0.00000 -0.00073 -0.00073 2.08352 R6 2.81835 0.00544 0.00000 0.00150 0.00132 2.81967 R7 2.56930 0.03551 0.00000 0.14050 0.13978 2.70908 R8 4.12044 0.00303 0.00000 -0.04785 -0.04740 4.07304 R9 2.08424 0.00102 0.00000 -0.00559 -0.00559 2.07865 R10 2.80138 0.00871 0.00000 0.01245 0.01326 2.81464 R11 2.08114 0.00109 0.00000 -0.00279 -0.00279 2.07834 R12 2.06361 0.00065 0.00000 0.00149 0.00149 2.06510 R13 2.64449 0.00525 0.00000 0.02578 0.02576 2.67025 R14 2.86517 -0.01592 0.00000 -0.07333 -0.07372 2.79145 R15 2.06836 -0.00129 0.00000 -0.00555 -0.00555 2.06281 R16 2.80705 0.00045 0.00000 0.00593 0.00589 2.81294 R17 2.11981 0.00025 0.00000 0.00273 0.00273 2.12254 R18 2.13088 -0.00037 0.00000 -0.00347 -0.00347 2.12741 R19 2.88827 -0.00074 0.00000 -0.01596 -0.01519 2.87308 R20 2.12137 -0.00045 0.00000 0.00057 0.00057 2.12194 R21 2.12710 -0.00066 0.00000 0.00131 0.00131 2.12841 R22 4.30520 0.00036 0.00000 0.02218 0.02280 4.32800 R23 2.67267 -0.00422 0.00000 -0.03299 -0.03290 2.63977 R24 2.31318 -0.00770 0.00000 -0.01111 -0.01111 2.30206 R25 2.65396 0.00073 0.00000 0.03817 0.03826 2.69222 R26 2.30656 -0.00359 0.00000 -0.00676 -0.00676 2.29980 A1 2.06268 0.00174 0.00000 0.00581 0.00480 2.06748 A2 2.11083 -0.00141 0.00000 -0.00820 -0.00798 2.10285 A3 2.09478 -0.00025 0.00000 0.00691 0.00741 2.10220 A4 1.70882 0.00094 0.00000 -0.05037 -0.04877 1.66005 A5 2.08370 -0.00238 0.00000 0.00810 0.00716 2.09086 A6 2.11432 0.00145 0.00000 -0.02345 -0.02288 2.09144 A7 1.70769 0.00112 0.00000 0.00618 0.00673 1.71441 A8 1.61547 -0.00132 0.00000 0.05086 0.04725 1.66272 A9 2.02638 0.00070 0.00000 0.01365 0.01432 2.04070 A10 1.69035 -0.00181 0.00000 -0.02566 -0.02502 1.66533 A11 2.09475 0.00144 0.00000 -0.00517 -0.00567 2.08908 A12 2.07832 -0.00150 0.00000 0.00011 -0.00069 2.07763 A13 1.71437 -0.00031 0.00000 -0.00727 -0.00700 1.70737 A14 1.67044 0.00098 0.00000 0.02126 0.02038 1.69082 A15 2.03489 0.00052 0.00000 0.01026 0.01132 2.04622 A16 2.06422 -0.00520 0.00000 -0.00433 -0.00528 2.05895 A17 2.09281 0.00175 0.00000 0.01382 0.01438 2.10719 A18 2.11387 0.00338 0.00000 -0.01017 -0.00965 2.10422 A19 1.53401 0.00072 0.00000 0.01453 0.01445 1.54846 A20 1.87106 0.00050 0.00000 -0.02371 -0.02450 1.84656 A21 1.75369 -0.00057 0.00000 -0.00203 -0.00186 1.75183 A22 2.20996 -0.00111 0.00000 -0.02359 -0.02415 2.18580 A23 2.09891 0.00013 0.00000 0.02669 0.02701 2.12592 A24 1.86966 0.00060 0.00000 0.00278 0.00307 1.87273 A25 1.88168 0.00108 0.00000 0.03079 0.03000 1.91168 A26 1.57408 -0.00219 0.00000 -0.04117 -0.04163 1.53245 A27 1.71316 0.00124 0.00000 0.01054 0.01088 1.72404 A28 2.20602 -0.00018 0.00000 0.03797 0.03809 2.24411 A29 1.86603 -0.00066 0.00000 0.00360 0.00336 1.86939 A30 2.09816 0.00099 0.00000 -0.04207 -0.04186 2.05630 A31 1.93132 0.00054 0.00000 -0.01317 -0.01162 1.91970 A32 1.86360 0.00143 0.00000 0.01717 0.01749 1.88109 A33 1.98752 -0.00255 0.00000 -0.00595 -0.00911 1.97841 A34 1.85677 -0.00023 0.00000 -0.00348 -0.00386 1.85290 A35 1.91326 0.00128 0.00000 -0.00058 -0.00096 1.91229 A36 1.90608 -0.00036 0.00000 0.00689 0.00896 1.91503 A37 1.95370 0.00622 0.00000 0.05502 0.05121 2.00490 A38 1.92987 -0.00137 0.00000 -0.01160 -0.01103 1.91884 A39 1.88840 -0.00167 0.00000 -0.02136 -0.01962 1.86878 A40 1.92115 -0.00305 0.00000 -0.01497 -0.01453 1.90662 A41 1.91417 -0.00136 0.00000 -0.01351 -0.01157 1.90260 A42 1.85354 0.00095 0.00000 0.00334 0.00244 1.85597 A43 1.28776 -0.00322 0.00000 -0.02109 -0.02097 1.26679 A44 1.91463 -0.00357 0.00000 -0.01728 -0.01743 1.89720 A45 2.33578 0.00407 0.00000 0.03436 0.03420 2.36998 A46 2.65682 -0.00083 0.00000 -0.01129 -0.01161 2.64521 A47 2.03202 -0.00046 0.00000 -0.01615 -0.01613 2.01589 A48 1.25972 0.00328 0.00000 0.01477 0.01450 1.27422 A49 1.89166 0.00156 0.00000 -0.00082 -0.00106 1.89061 A50 2.34294 -0.00120 0.00000 0.03499 0.03528 2.37822 A51 2.67490 -0.00203 0.00000 -0.04820 -0.04830 2.62660 A52 2.04683 -0.00031 0.00000 -0.03367 -0.03374 2.01310 D1 -1.13092 0.00032 0.00000 -0.03291 -0.03261 -1.16353 D2 -2.94032 -0.00091 0.00000 -0.01158 -0.01258 -2.95290 D3 0.57691 -0.00033 0.00000 -0.00934 -0.01144 0.56548 D4 1.82615 0.00077 0.00000 -0.00441 -0.00369 1.82246 D5 0.01675 -0.00046 0.00000 0.01692 0.01634 0.03309 D6 -2.74920 0.00012 0.00000 0.01916 0.01748 -2.73172 D7 -0.05170 0.00053 0.00000 0.05292 0.05237 0.00066 D8 2.92408 0.00035 0.00000 0.04733 0.04772 2.97179 D9 -3.01053 0.00022 0.00000 0.02635 0.02514 -2.98539 D10 -0.03475 0.00003 0.00000 0.02076 0.02049 -0.01426 D11 -3.02971 0.00278 0.00000 -0.01143 -0.01140 -3.04111 D12 1.02221 0.00360 0.00000 0.01301 0.01373 1.03594 D13 -0.92838 0.00301 0.00000 0.01844 0.01884 -0.90953 D14 -0.91296 0.00081 0.00000 -0.01386 -0.01395 -0.92691 D15 3.13896 0.00163 0.00000 0.01057 0.01118 -3.13304 D16 1.18837 0.00105 0.00000 0.01601 0.01630 1.20467 D17 1.12544 0.00143 0.00000 0.00975 0.01090 1.13634 D18 -1.10583 0.00224 0.00000 0.03418 0.03604 -1.06980 D19 -3.05642 0.00166 0.00000 0.03961 0.04115 -3.01527 D20 -0.41619 -0.00218 0.00000 -0.10355 -0.10436 -0.52055 D21 -2.56506 -0.00167 0.00000 -0.11491 -0.11418 -2.67924 D22 1.69499 -0.00110 0.00000 -0.10024 -0.10025 1.59474 D23 1.34365 -0.00167 0.00000 -0.13502 -0.13673 1.20693 D24 -0.80522 -0.00116 0.00000 -0.14638 -0.14654 -0.95176 D25 -2.82836 -0.00058 0.00000 -0.13171 -0.13261 -2.96097 D26 3.08935 -0.00098 0.00000 -0.10058 -0.10208 2.98727 D27 0.94048 -0.00047 0.00000 -0.11194 -0.11190 0.82858 D28 -1.08266 0.00010 0.00000 -0.09727 -0.09797 -1.18062 D29 1.15630 0.00012 0.00000 0.00834 0.00881 1.16511 D30 -1.81739 0.00048 0.00000 0.01161 0.01107 -1.80632 D31 2.96519 -0.00099 0.00000 -0.01764 -0.01616 2.94902 D32 -0.00850 -0.00063 0.00000 -0.01437 -0.01391 -0.02241 D33 -0.59695 0.00037 0.00000 -0.00140 -0.00010 -0.59705 D34 2.71254 0.00074 0.00000 0.00188 0.00216 2.71470 D35 -0.97539 -0.00009 0.00000 -0.01775 -0.01811 -0.99350 D36 3.06277 0.00074 0.00000 -0.04984 -0.04953 3.01324 D37 0.95810 -0.00001 0.00000 -0.00117 -0.00111 0.95699 D38 -3.10068 -0.00107 0.00000 -0.00443 -0.00500 -3.10568 D39 0.93749 -0.00025 0.00000 -0.03652 -0.03642 0.90106 D40 -1.16719 -0.00099 0.00000 0.01214 0.01200 -1.15519 D41 1.12358 -0.00176 0.00000 -0.01821 -0.01973 1.10385 D42 -1.12144 -0.00094 0.00000 -0.05030 -0.05115 -1.17260 D43 3.05707 -0.00169 0.00000 -0.00163 -0.00273 3.05434 D44 2.87222 -0.00176 0.00000 -0.12888 -0.12832 2.74390 D45 -1.39731 -0.00095 0.00000 -0.13013 -0.12919 -1.52650 D46 0.70783 -0.00197 0.00000 -0.11325 -0.11142 0.59641 D47 1.10746 0.00009 0.00000 -0.11151 -0.11098 0.99648 D48 3.12112 0.00090 0.00000 -0.11276 -0.11186 3.00926 D49 -1.05693 -0.00013 0.00000 -0.09588 -0.09408 -1.15101 D50 -0.67577 -0.00019 0.00000 -0.11674 -0.11659 -0.79236 D51 1.33788 0.00061 0.00000 -0.11799 -0.11746 1.22042 D52 -2.84017 -0.00041 0.00000 -0.10111 -0.09969 -2.93985 D53 -0.03898 0.00182 0.00000 0.02291 0.02323 -0.01575 D54 1.77535 -0.00031 0.00000 0.01291 0.01272 1.78807 D55 -1.86605 0.00027 0.00000 -0.00269 -0.00288 -1.86893 D56 -1.79296 0.00096 0.00000 0.03361 0.03408 -1.75888 D57 0.02137 -0.00118 0.00000 0.02361 0.02357 0.04494 D58 2.66315 -0.00059 0.00000 0.00801 0.00797 2.67113 D59 1.83088 0.00165 0.00000 0.01188 0.01225 1.84313 D60 -2.63798 -0.00049 0.00000 0.00188 0.00174 -2.63624 D61 0.00380 0.00010 0.00000 -0.01372 -0.01386 -0.01006 D62 1.94917 0.00045 0.00000 -0.01688 -0.01755 1.93162 D63 1.93088 -0.00030 0.00000 -0.01834 -0.01878 1.91210 D64 -1.27836 0.00077 0.00000 -0.01044 -0.01009 -1.28845 D65 -2.69856 0.00100 0.00000 0.00500 0.00471 -2.69386 D66 -2.71686 0.00024 0.00000 0.00354 0.00348 -2.71338 D67 0.35709 0.00131 0.00000 0.01144 0.01216 0.36926 D68 -0.00249 -0.00006 0.00000 0.00901 0.00902 0.00653 D69 -0.02079 -0.00082 0.00000 0.00755 0.00780 -0.01299 D70 3.05316 0.00025 0.00000 0.01545 0.01648 3.06965 D71 -1.94866 -0.00151 0.00000 -0.02914 -0.02879 -1.97744 D72 -1.93180 -0.00079 0.00000 -0.02205 -0.02182 -1.95363 D73 1.25447 -0.00155 0.00000 -0.04877 -0.04890 1.20558 D74 -0.00252 -0.00005 0.00000 0.00915 0.00901 0.00649 D75 0.01434 0.00067 0.00000 0.01624 0.01597 0.03031 D76 -3.08257 -0.00009 0.00000 -0.01048 -0.01110 -3.09367 D77 2.67631 0.00013 0.00000 0.02108 0.02099 2.69730 D78 2.69316 0.00085 0.00000 0.02817 0.02796 2.72112 D79 -0.40374 0.00009 0.00000 0.00145 0.00088 -0.40286 D80 -0.19369 0.00032 0.00000 0.14049 0.14172 -0.05197 D81 1.96010 0.00073 0.00000 0.15342 0.15310 2.11320 D82 -2.28988 -0.00069 0.00000 0.14085 0.14120 -2.14868 D83 -2.36780 0.00047 0.00000 0.16270 0.16426 -2.20353 D84 -0.21400 0.00088 0.00000 0.17564 0.17564 -0.03837 D85 1.81920 -0.00054 0.00000 0.16306 0.16374 1.98294 D86 1.88748 0.00023 0.00000 0.16329 0.16435 2.05183 D87 -2.24191 0.00064 0.00000 0.17622 0.17572 -2.06619 D88 -0.20871 -0.00078 0.00000 0.16365 0.16383 -0.04488 D89 0.00234 0.00006 0.00000 -0.00842 -0.00854 -0.00620 D90 -3.00216 -0.00083 0.00000 -0.03663 -0.03537 -3.03753 D91 3.04858 0.00065 0.00000 0.02726 0.02613 3.07471 D92 0.04408 -0.00025 0.00000 -0.00095 -0.00070 0.04339 Item Value Threshold Converged? Maximum Force 0.035508 0.000450 NO RMS Force 0.003559 0.000300 NO Maximum Displacement 0.410550 0.001800 NO RMS Displacement 0.068489 0.001200 NO Predicted change in Energy=-1.088172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180757 0.189481 -0.801919 2 6 0 -2.124402 -0.138520 0.058564 3 6 0 -2.682662 2.516334 -0.321040 4 6 0 -3.479075 1.540953 -1.006251 5 1 0 -3.663699 -0.586995 -1.414278 6 1 0 -4.188548 1.847883 -1.788574 7 6 0 -0.541125 0.713387 -1.238556 8 1 0 0.205530 0.314412 -0.547506 9 6 0 -0.862831 2.080876 -1.390697 10 1 0 -0.414892 2.944668 -0.895934 11 1 0 -2.766855 3.578348 -0.594866 12 1 0 -1.753317 -1.175926 0.099885 13 6 0 -2.168431 2.202197 1.041064 14 1 0 -1.265971 2.832091 1.265514 15 1 0 -2.956483 2.507391 1.784842 16 6 0 -1.824442 0.733556 1.231544 17 1 0 -0.740821 0.640505 1.510776 18 1 0 -2.412105 0.329145 2.103133 19 6 0 -1.367218 2.260173 -2.779658 20 6 0 -0.855488 0.043312 -2.516919 21 8 0 -1.379221 1.016604 -3.415844 22 8 0 -0.730724 -1.076600 -2.976620 23 8 0 -1.738825 3.200514 -3.459125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401393 0.000000 3 C 2.427671 2.739344 0.000000 4 C 1.399007 2.406159 1.433582 0.000000 5 H 1.100514 2.177115 3.433402 2.174565 0.000000 6 H 2.177023 3.408580 2.206394 1.099813 2.518769 7 C 2.726314 2.216987 2.945952 3.061108 3.387084 8 H 3.398128 2.449704 3.638873 3.910392 4.066296 9 C 3.049068 2.935581 2.155359 2.698898 3.868198 10 H 3.905113 3.652333 2.378393 3.372211 4.826600 11 H 3.420322 3.828162 1.099974 2.197152 4.338876 12 H 2.171445 1.102552 3.830619 3.403411 2.507805 13 C 2.910742 2.538937 1.489444 2.519232 4.005511 14 H 3.863169 3.319362 2.150318 3.424293 4.961908 15 H 3.480566 3.266993 2.123629 2.999551 4.506633 16 C 2.504113 1.492104 2.515027 2.897832 3.482398 17 H 3.391942 2.151766 3.262672 3.826782 4.313457 18 H 3.008266 2.117014 3.276220 3.503594 3.844214 19 C 3.389416 3.792434 2.800144 2.849946 3.904415 20 C 2.893003 2.876859 3.778397 3.377611 3.082070 21 O 3.280590 3.736457 3.677765 3.238899 3.434623 22 O 3.512115 3.469103 4.875586 4.276374 3.359013 23 O 4.266876 4.865383 3.347612 3.434997 4.715057 6 7 8 9 10 6 H 0.000000 7 C 3.859184 0.000000 8 H 4.816607 1.092805 0.000000 9 C 3.357526 1.413036 2.229969 0.000000 10 H 4.029916 2.260960 2.724806 1.091593 0.000000 11 H 2.537846 3.684592 4.414815 2.549721 2.454368 12 H 4.317412 2.613491 2.545055 3.690740 4.445484 13 C 3.494748 3.171963 3.423883 2.762747 2.716270 14 H 4.340228 3.359267 3.433811 2.789678 2.325697 15 H 3.836957 4.265366 4.499703 3.827446 3.719874 16 C 3.993975 2.783649 2.731572 3.100987 3.376687 17 H 4.922427 2.757538 2.288764 3.241620 3.347783 18 H 4.539571 3.849038 3.725335 4.204244 4.452441 19 C 3.018630 2.334518 3.352913 1.488545 2.218980 20 C 3.859566 1.477172 2.253407 2.328111 3.352549 21 O 3.351321 2.352643 3.351398 2.345325 3.316218 22 O 4.681944 2.502173 2.951624 3.535854 4.538678 23 O 3.259063 3.542770 4.537359 2.509850 2.896239 11 12 13 14 15 11 H 0.000000 12 H 4.910504 0.000000 13 C 2.219948 3.531267 0.000000 14 H 2.504109 4.202427 1.123200 0.000000 15 H 2.616470 4.225342 1.125778 1.798045 0.000000 16 C 3.509524 2.220773 1.520368 2.171841 2.175810 17 H 4.143604 2.513003 2.167389 2.266932 2.910246 18 H 4.238203 2.590800 2.166955 2.877493 2.267689 19 C 2.910306 4.499735 3.904256 4.086656 4.839580 20 C 4.454671 3.023293 4.363926 4.717265 5.384331 21 O 4.055364 4.160226 4.678943 5.022343 5.635365 22 O 5.611339 3.243524 5.381384 5.793104 6.361644 23 O 3.066527 5.640921 4.629568 4.762514 5.427918 16 17 18 19 20 16 C 0.000000 17 H 1.122881 0.000000 18 H 1.126305 1.800284 0.000000 19 C 4.316174 4.628555 5.353719 0.000000 20 C 3.932720 4.073342 4.883610 2.290278 0.000000 21 O 4.677238 4.982026 5.656727 1.396904 1.424661 22 O 4.709727 4.804714 5.532365 3.402643 1.217002 23 O 5.300528 5.678870 6.295775 1.218199 3.411153 21 22 23 21 O 0.000000 22 O 2.234943 0.000000 23 O 2.213742 4.420722 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 0.832549 -0.724892 1.433835 2 6 0 1.324161 -1.387124 0.300844 3 6 0 1.311145 1.352032 0.271544 4 6 0 0.819437 0.674053 1.435040 5 1 0 0.333456 -1.287961 2.236948 6 1 0 0.300292 1.230577 2.228991 7 6 0 -0.313037 -0.726482 -1.040113 8 1 0 0.101717 -1.367512 -1.821960 9 6 0 -0.268423 0.685839 -1.034872 10 1 0 0.134753 1.356966 -1.795539 11 1 0 1.149165 2.434531 0.162456 12 1 0 1.182745 -2.475729 0.198075 13 6 0 2.439760 0.751184 -0.492429 14 1 0 2.436583 1.135354 -1.547882 15 1 0 3.399777 1.114032 -0.029736 16 6 0 2.418135 -0.768987 -0.503833 17 1 0 2.363676 -1.130337 -1.565587 18 1 0 3.391931 -1.152895 -0.088020 19 6 0 -1.435038 1.157864 -0.239909 20 6 0 -1.489156 -1.131772 -0.243545 21 8 0 -2.126458 0.045079 0.244848 22 8 0 -2.043097 -2.178574 0.036545 23 8 0 -1.909355 2.240080 0.056468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583917 0.8505255 0.6465019 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8881905418 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) = -0.482410478658E-01 A.U. after 15 cycles Convg = 0.7628D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006836355 0.004730777 0.007095092 2 6 -0.006785498 0.007531920 -0.007537940 3 6 -0.020460228 -0.031160261 -0.019139684 4 6 0.022284829 0.020507637 0.020064935 5 1 0.000303474 0.000443800 -0.000184996 6 1 0.001051709 0.000568620 0.001010113 7 6 -0.002721970 0.009113084 0.010104836 8 1 -0.001449015 -0.001274731 -0.000274024 9 6 -0.001013963 0.001124469 0.000409134 10 1 0.002943178 -0.002167827 0.004119269 11 1 -0.000834736 -0.000294591 -0.000026903 12 1 0.000426789 0.001578708 0.000329057 13 6 0.000241213 0.000868907 -0.005174203 14 1 -0.000032403 0.000277365 -0.000454820 15 1 -0.000426315 -0.000771699 -0.000222399 16 6 0.001408426 -0.004136162 -0.000402067 17 1 0.000323516 -0.000951449 -0.000343146 18 1 -0.000222924 -0.000043379 0.000133623 19 6 0.000830002 -0.005795078 0.002721386 20 6 -0.001851422 0.011500524 -0.008393229 21 8 0.002459927 -0.014890656 -0.001671457 22 8 -0.000851719 -0.005907800 -0.000355339 23 8 -0.002459227 0.009147821 -0.001807237 ------------------------------------------------------------------- Cartesian Forces: Max 0.031160261 RMS 0.007844985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037470937 RMS 0.003690380 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 26 27 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 0 Eigenvalues --- -0.13326 -0.00764 0.00240 0.00622 0.00986 Eigenvalues --- 0.01183 0.01339 0.01461 0.01580 0.01785 Eigenvalues --- 0.02097 0.02320 0.02512 0.02692 0.02995 Eigenvalues --- 0.03164 0.03381 0.03539 0.03680 0.03813 Eigenvalues --- 0.04121 0.04181 0.04463 0.04710 0.05227 Eigenvalues --- 0.05889 0.06769 0.07161 0.07354 0.07512 Eigenvalues --- 0.08218 0.08854 0.09351 0.09599 0.09814 Eigenvalues --- 0.10741 0.12065 0.14713 0.16806 0.22114 Eigenvalues --- 0.26100 0.27851 0.30712 0.34049 0.34551 Eigenvalues --- 0.34863 0.36851 0.38678 0.39601 0.39848 Eigenvalues --- 0.40050 0.40119 0.40199 0.40577 0.41344 Eigenvalues --- 0.44055 0.44424 0.45611 0.47465 0.56823 Eigenvalues --- 0.58471 1.10733 1.13900 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R2 R7 1 -0.61641 -0.61026 0.20886 -0.13640 0.13360 R1 D60 D78 D66 D58 1 0.12950 0.08740 -0.08657 0.08510 -0.08345 RFO step: Lambda0=9.805706547D-05 Lambda=-1.06079649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.06803098 RMS(Int)= 0.00285021 Iteration 2 RMS(Cart)= 0.00297841 RMS(Int)= 0.00072537 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00072535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64825 -0.01183 0.00000 -0.03856 -0.03884 2.60941 R2 2.64374 -0.00372 0.00000 0.00817 0.00723 2.65097 R3 2.07967 -0.00034 0.00000 0.00030 0.00030 2.07997 R4 4.18950 -0.00510 0.00000 0.08697 0.08598 4.27547 R5 2.08352 -0.00133 0.00000 -0.00356 -0.00356 2.07997 R6 2.81967 -0.00700 0.00000 -0.01151 -0.01073 2.80894 R7 2.70908 -0.03747 0.00000 -0.12471 -0.12529 2.58379 R8 4.07304 -0.00232 0.00000 -0.19722 -0.19644 3.87660 R9 2.07865 -0.00021 0.00000 0.00627 0.00627 2.08492 R10 2.81464 -0.00376 0.00000 0.00995 0.01021 2.82485 R11 2.07834 -0.00124 0.00000 0.00234 0.00234 2.08068 R12 2.06510 -0.00070 0.00000 -0.00481 -0.00481 2.06029 R13 2.67025 -0.00649 0.00000 -0.02231 -0.02359 2.64666 R14 2.79145 0.00667 0.00000 -0.00305 -0.00334 2.78811 R15 2.06281 0.00136 0.00000 0.00557 0.00557 2.06839 R16 2.81294 0.00395 0.00000 0.03025 0.02986 2.84280 R17 2.12254 0.00004 0.00000 0.00091 0.00091 2.12345 R18 2.12741 -0.00006 0.00000 -0.00240 -0.00240 2.12502 R19 2.87308 -0.00254 0.00000 -0.00035 0.00096 2.87403 R20 2.12194 0.00031 0.00000 -0.00052 -0.00052 2.12142 R21 2.12841 0.00024 0.00000 0.00191 0.00191 2.13032 R22 4.32800 -0.00386 0.00000 -0.02699 -0.02645 4.30155 R23 2.63977 0.01002 0.00000 0.03595 0.03637 2.67614 R24 2.30206 0.00882 0.00000 0.00627 0.00627 2.30833 R25 2.69222 -0.00613 0.00000 -0.02544 -0.02501 2.66721 R26 2.29980 0.00548 0.00000 0.01418 0.01418 2.31398 A1 2.06748 -0.00004 0.00000 -0.00112 -0.00093 2.06655 A2 2.10285 0.00026 0.00000 0.01328 0.01318 2.11604 A3 2.10220 -0.00024 0.00000 -0.00926 -0.00962 2.09258 A4 1.66005 -0.00131 0.00000 -0.02781 -0.02761 1.63244 A5 2.09086 0.00260 0.00000 0.02471 0.02366 2.11453 A6 2.09144 -0.00070 0.00000 0.00358 0.00281 2.09424 A7 1.71441 -0.00087 0.00000 -0.01187 -0.01106 1.70335 A8 1.66272 0.00191 0.00000 -0.01200 -0.01292 1.64980 A9 2.04070 -0.00180 0.00000 -0.00925 -0.00890 2.03181 A10 1.66533 0.00179 0.00000 0.01314 0.01430 1.67963 A11 2.08908 -0.00046 0.00000 -0.00543 -0.00593 2.08316 A12 2.07763 0.00124 0.00000 0.02266 0.02208 2.09970 A13 1.70737 -0.00039 0.00000 0.00431 0.00421 1.71157 A14 1.69082 -0.00092 0.00000 -0.00607 -0.00760 1.68322 A15 2.04622 -0.00097 0.00000 -0.02163 -0.02051 2.02571 A16 2.05895 0.00408 0.00000 0.01142 0.01127 2.07021 A17 2.10719 -0.00097 0.00000 -0.00879 -0.00873 2.09847 A18 2.10422 -0.00306 0.00000 -0.00233 -0.00233 2.10189 A19 1.54846 -0.00073 0.00000 -0.01404 -0.01332 1.53514 A20 1.84656 -0.00067 0.00000 -0.03476 -0.03516 1.81140 A21 1.75183 0.00065 0.00000 0.01443 0.01460 1.76643 A22 2.18580 0.00217 0.00000 0.02939 0.02810 2.21390 A23 2.12592 -0.00165 0.00000 -0.00603 -0.00561 2.12031 A24 1.87273 -0.00017 0.00000 -0.00647 -0.00630 1.86643 A25 1.91168 -0.00161 0.00000 0.03872 0.03794 1.94962 A26 1.53245 0.00189 0.00000 -0.00238 -0.00177 1.53068 A27 1.72404 -0.00055 0.00000 -0.01329 -0.01216 1.71188 A28 2.24411 -0.00147 0.00000 -0.04654 -0.04653 2.19758 A29 1.86939 -0.00002 0.00000 0.00197 0.00171 1.87111 A30 2.05630 0.00165 0.00000 0.03428 0.03444 2.09074 A31 1.91970 -0.00028 0.00000 -0.00870 -0.00847 1.91123 A32 1.88109 -0.00055 0.00000 0.00522 0.00607 1.88716 A33 1.97841 0.00089 0.00000 0.00022 -0.00158 1.97683 A34 1.85290 0.00043 0.00000 0.00239 0.00213 1.85504 A35 1.91229 0.00040 0.00000 -0.00221 -0.00125 1.91104 A36 1.91503 -0.00094 0.00000 0.00339 0.00345 1.91848 A37 2.00490 -0.00503 0.00000 -0.01501 -0.01619 1.98872 A38 1.91884 0.00042 0.00000 0.00171 0.00244 1.92128 A39 1.86878 0.00197 0.00000 0.00215 0.00216 1.87094 A40 1.90662 0.00320 0.00000 0.01575 0.01623 1.92285 A41 1.90260 0.00039 0.00000 -0.00010 0.00007 1.90267 A42 1.85597 -0.00072 0.00000 -0.00425 -0.00444 1.85154 A43 1.26679 0.00064 0.00000 -0.00748 -0.00797 1.25882 A44 1.89720 0.00076 0.00000 -0.00368 -0.00458 1.89262 A45 2.36998 -0.00344 0.00000 -0.03066 -0.03016 2.33983 A46 2.64521 0.00282 0.00000 0.03692 0.03666 2.68187 A47 2.01589 0.00268 0.00000 0.03388 0.03384 2.04972 A48 1.27422 -0.00045 0.00000 0.01250 0.01178 1.28600 A49 1.89061 0.00395 0.00000 0.03185 0.03129 1.92190 A50 2.37822 -0.00214 0.00000 -0.03340 -0.03342 2.34480 A51 2.62660 0.00269 0.00000 0.02335 0.02369 2.65029 A52 2.01310 -0.00179 0.00000 0.00280 0.00305 2.01614 D1 -1.16353 -0.00071 0.00000 0.00573 0.00707 -1.15646 D2 -2.95290 0.00053 0.00000 0.03110 0.03240 -2.92050 D3 0.56548 0.00061 0.00000 -0.02417 -0.02388 0.54160 D4 1.82246 -0.00089 0.00000 0.02586 0.02677 1.84923 D5 0.03309 0.00035 0.00000 0.05124 0.05209 0.08518 D6 -2.73172 0.00044 0.00000 -0.00404 -0.00419 -2.73590 D7 0.00066 0.00014 0.00000 0.04567 0.04607 0.04673 D8 2.97179 0.00021 0.00000 0.04746 0.04728 3.01908 D9 -2.98539 0.00027 0.00000 0.02346 0.02455 -2.96084 D10 -0.01426 0.00034 0.00000 0.02526 0.02577 0.01151 D11 -3.04111 -0.00171 0.00000 -0.03900 -0.03823 -3.07934 D12 1.03594 -0.00363 0.00000 -0.05901 -0.05783 0.97811 D13 -0.90953 -0.00348 0.00000 -0.04671 -0.04547 -0.95500 D14 -0.92691 0.00051 0.00000 -0.02207 -0.02169 -0.94860 D15 -3.13304 -0.00141 0.00000 -0.04207 -0.04130 3.10885 D16 1.20467 -0.00127 0.00000 -0.02978 -0.02894 1.17573 D17 1.13634 -0.00109 0.00000 -0.03628 -0.03530 1.10103 D18 -1.06980 -0.00301 0.00000 -0.05629 -0.05491 -1.12470 D19 -3.01527 -0.00287 0.00000 -0.04399 -0.04254 -3.05781 D20 -0.52055 0.00183 0.00000 -0.03943 -0.03909 -0.55964 D21 -2.67924 0.00099 0.00000 -0.05057 -0.05049 -2.72973 D22 1.59474 0.00055 0.00000 -0.04760 -0.04768 1.54706 D23 1.20693 0.00132 0.00000 -0.07838 -0.07846 1.12846 D24 -0.95176 0.00048 0.00000 -0.08951 -0.08987 -1.04163 D25 -2.96097 0.00003 0.00000 -0.08655 -0.08705 -3.04802 D26 2.98727 0.00099 0.00000 -0.10024 -0.09954 2.88773 D27 0.82858 0.00015 0.00000 -0.11138 -0.11094 0.71764 D28 -1.18062 -0.00029 0.00000 -0.10841 -0.10813 -1.28875 D29 1.16511 0.00032 0.00000 0.00846 0.00762 1.17273 D30 -1.80632 0.00003 0.00000 0.00733 0.00705 -1.79927 D31 2.94902 0.00084 0.00000 0.02025 0.01980 2.96883 D32 -0.02241 0.00056 0.00000 0.01912 0.01923 -0.00318 D33 -0.59705 0.00009 0.00000 0.00322 0.00317 -0.59388 D34 2.71470 -0.00019 0.00000 0.00209 0.00260 2.71730 D35 -0.99350 0.00035 0.00000 -0.05456 -0.05531 -1.04881 D36 3.01324 0.00153 0.00000 -0.01252 -0.01311 3.00014 D37 0.95699 -0.00041 0.00000 -0.04636 -0.04724 0.90975 D38 -3.10568 0.00051 0.00000 -0.05266 -0.05326 3.12424 D39 0.90106 0.00169 0.00000 -0.01063 -0.01106 0.89000 D40 -1.15519 -0.00026 0.00000 -0.04446 -0.04519 -1.20038 D41 1.10385 0.00180 0.00000 -0.02991 -0.03132 1.07253 D42 -1.17260 0.00298 0.00000 0.01212 0.01089 -1.16171 D43 3.05434 0.00104 0.00000 -0.02171 -0.02324 3.03110 D44 2.74390 0.00096 0.00000 -0.08130 -0.08155 2.66236 D45 -1.52650 0.00102 0.00000 -0.08015 -0.08015 -1.60665 D46 0.59641 0.00001 0.00000 -0.07205 -0.07251 0.52390 D47 0.99648 -0.00086 0.00000 -0.09808 -0.09872 0.89776 D48 3.00926 -0.00080 0.00000 -0.09693 -0.09732 2.91194 D49 -1.15101 -0.00181 0.00000 -0.08882 -0.08968 -1.24069 D50 -0.79236 0.00032 0.00000 -0.09452 -0.09472 -0.88708 D51 1.22042 0.00039 0.00000 -0.09338 -0.09332 1.12710 D52 -2.93985 -0.00062 0.00000 -0.08527 -0.08568 -3.02553 D53 -0.01575 -0.00151 0.00000 0.05366 0.05380 0.03805 D54 1.78807 -0.00114 0.00000 0.05957 0.05797 1.84604 D55 -1.86893 -0.00018 0.00000 0.05155 0.05062 -1.81831 D56 -1.75888 -0.00094 0.00000 0.08637 0.08769 -1.67119 D57 0.04494 -0.00057 0.00000 0.09228 0.09186 0.13680 D58 2.67113 0.00038 0.00000 0.08425 0.08451 2.75563 D59 1.84313 -0.00112 0.00000 0.05306 0.05363 1.89676 D60 -2.63624 -0.00075 0.00000 0.05897 0.05780 -2.57844 D61 -0.01006 0.00020 0.00000 0.05095 0.05045 0.04040 D62 1.93162 -0.00064 0.00000 -0.06722 -0.06768 1.86394 D63 1.91210 -0.00003 0.00000 -0.07096 -0.07136 1.84073 D64 -1.28845 0.00058 0.00000 -0.04090 -0.04269 -1.33113 D65 -2.69386 -0.00150 0.00000 -0.07629 -0.07576 -2.76962 D66 -2.71338 -0.00089 0.00000 -0.08004 -0.07944 -2.79282 D67 0.36926 -0.00028 0.00000 -0.04998 -0.05076 0.31850 D68 0.00653 -0.00011 0.00000 -0.03301 -0.03310 -0.02657 D69 -0.01299 0.00049 0.00000 -0.03675 -0.03678 -0.04977 D70 3.06965 0.00111 0.00000 -0.00669 -0.00810 3.06155 D71 -1.97744 0.00188 0.00000 -0.07023 -0.06973 -2.04717 D72 -1.95363 0.00103 0.00000 -0.08666 -0.08617 -2.03980 D73 1.20558 0.00125 0.00000 -0.05130 -0.05239 1.15318 D74 0.00649 -0.00011 0.00000 -0.03282 -0.03280 -0.02631 D75 0.03031 -0.00095 0.00000 -0.04925 -0.04925 -0.01894 D76 -3.09367 -0.00074 0.00000 -0.01389 -0.01547 -3.10914 D77 2.69730 -0.00028 0.00000 -0.06640 -0.06673 2.63058 D78 2.72112 -0.00113 0.00000 -0.08282 -0.08317 2.63795 D79 -0.40286 -0.00091 0.00000 -0.04747 -0.04939 -0.45225 D80 -0.05197 0.00075 0.00000 0.09119 0.09062 0.03866 D81 2.11320 0.00015 0.00000 0.09496 0.09470 2.20790 D82 -2.14868 0.00128 0.00000 0.09851 0.09846 -2.05022 D83 -2.20353 0.00019 0.00000 0.10399 0.10364 -2.09990 D84 -0.03837 -0.00041 0.00000 0.10776 0.10772 0.06935 D85 1.98294 0.00071 0.00000 0.11131 0.11148 2.09441 D86 2.05183 -0.00003 0.00000 0.10043 0.09981 2.15164 D87 -2.06619 -0.00063 0.00000 0.10420 0.10389 -1.96230 D88 -0.04488 0.00050 0.00000 0.10776 0.10764 0.06276 D89 -0.00620 0.00013 0.00000 0.03145 0.03107 0.02486 D90 -3.03753 -0.00081 0.00000 0.00283 0.00191 -3.03562 D91 3.07471 0.00052 0.00000 -0.00235 -0.00351 3.07120 D92 0.04339 -0.00042 0.00000 -0.03097 -0.03267 0.01072 Item Value Threshold Converged? Maximum Force 0.037471 0.000450 NO RMS Force 0.003690 0.000300 NO Maximum Displacement 0.355708 0.001800 NO RMS Displacement 0.068266 0.001200 NO Predicted change in Energy=-7.219059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168736 0.213004 -0.813256 2 6 0 -2.162636 -0.148182 0.060828 3 6 0 -2.652066 2.491179 -0.346816 4 6 0 -3.434972 1.578037 -0.996964 5 1 0 -3.666561 -0.533657 -1.450553 6 1 0 -4.148487 1.904686 -1.769305 7 6 0 -0.532001 0.750539 -1.224538 8 1 0 0.192445 0.364355 -0.507110 9 6 0 -0.928579 2.084460 -1.382404 10 1 0 -0.478853 2.950829 -0.887252 11 1 0 -2.739478 3.560156 -0.605467 12 1 0 -1.774991 -1.177955 0.088650 13 6 0 -2.107395 2.186491 1.011514 14 1 0 -1.149367 2.752696 1.167261 15 1 0 -2.833282 2.578700 1.775572 16 6 0 -1.863478 0.703111 1.242043 17 1 0 -0.807348 0.532777 1.582362 18 1 0 -2.523962 0.348789 2.084101 19 6 0 -1.480851 2.222714 -2.774859 20 6 0 -0.776623 0.074042 -2.512687 21 8 0 -1.376632 0.968746 -3.424617 22 8 0 -0.551450 -1.048837 -2.946108 23 8 0 -1.927057 3.157110 -3.422862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380839 0.000000 3 C 2.382141 2.715132 0.000000 4 C 1.402835 2.391150 1.367283 0.000000 5 H 1.100672 2.166715 3.375955 2.172241 0.000000 6 H 2.176173 3.392235 2.146328 1.101051 2.505868 7 C 2.722217 2.262484 2.880086 3.027174 3.394953 8 H 3.378486 2.476217 3.555322 3.856311 4.072890 9 C 2.973984 2.930956 2.051407 2.585930 3.788895 10 H 3.838833 3.652102 2.286090 3.261171 4.756095 11 H 3.380956 3.811622 1.103292 2.136768 4.281700 12 H 2.165809 1.100670 3.797557 3.395525 2.522360 13 C 2.889789 2.521419 1.494845 2.483277 3.986475 14 H 3.801360 3.265884 2.149168 3.359715 4.897891 15 H 3.522936 3.290289 2.131908 3.008375 4.559497 16 C 2.483578 1.486427 2.518637 2.871976 3.468541 17 H 3.378964 2.148389 3.310597 3.827519 4.302436 18 H 2.971338 2.114514 3.242777 3.440051 3.818118 19 C 3.276550 3.758604 2.709098 2.719395 3.758816 20 C 2.937615 2.931449 3.748444 3.409726 3.138338 21 O 3.256070 3.743482 3.662976 3.240601 3.376080 22 O 3.604371 3.528280 4.868328 4.360542 3.493710 23 O 4.125479 4.807967 3.229731 3.263780 4.531847 6 7 8 9 10 6 H 0.000000 7 C 3.835074 0.000000 8 H 4.775923 1.090259 0.000000 9 C 3.248048 1.400550 2.231949 0.000000 10 H 3.916458 2.226626 2.699074 1.094543 0.000000 11 H 2.465848 3.626313 4.338086 2.461842 2.358200 12 H 4.311398 2.643592 2.569913 3.677467 4.436127 13 C 3.460986 3.089296 3.303886 2.670367 2.615660 14 H 4.282202 3.179697 3.210631 2.645010 2.170223 15 H 3.840601 4.199848 4.389645 3.720884 3.573856 16 C 3.966518 2.803409 2.720498 3.109644 3.391655 17 H 4.927374 2.828767 2.322465 3.348471 3.471870 18 H 4.461909 3.882834 3.754128 4.192190 4.447698 19 C 2.868547 2.339041 3.375812 1.504344 2.257701 20 C 3.908112 1.475404 2.246267 2.311366 3.317622 21 O 3.361431 2.366720 3.367364 2.369853 3.342586 22 O 4.800711 2.490369 2.915339 3.522065 4.499054 23 O 3.039336 3.545475 4.559976 2.512172 2.927314 11 12 13 14 15 11 H 0.000000 12 H 4.884847 0.000000 13 C 2.213845 3.504521 0.000000 14 H 2.514559 4.123691 1.123683 0.000000 15 H 2.577092 4.251840 1.124511 1.798857 0.000000 16 C 3.513314 2.208292 1.520873 2.171716 2.177844 17 H 4.205323 2.468626 2.179624 2.284147 2.885747 18 H 4.194413 2.621779 2.168206 2.916998 2.272305 19 C 2.842386 4.455419 3.838032 3.991375 4.760486 20 C 4.432074 3.054700 4.318957 4.566853 5.375158 21 O 4.064525 4.136431 4.657915 4.931477 5.635224 22 O 5.613277 3.274673 5.343321 5.632846 6.376523 23 O 2.959762 5.580917 4.542941 4.673069 5.308439 16 17 18 19 20 16 C 0.000000 17 H 1.122605 0.000000 18 H 1.127317 1.797876 0.000000 19 C 4.311741 4.721745 5.311230 0.000000 20 C 3.959164 4.120778 4.925356 2.276283 0.000000 21 O 4.699500 5.058062 5.660979 1.416151 1.411425 22 O 4.725606 4.803543 5.580964 3.405313 1.224505 23 O 5.271385 5.761349 6.210443 1.221517 3.414268 21 22 23 21 O 0.000000 22 O 2.231711 0.000000 23 O 2.256526 4.450795 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 0.800644 -0.606254 1.469122 2 6 0 1.309924 -1.376818 0.442681 3 6 0 1.292374 1.323735 0.162239 4 6 0 0.821219 0.789443 1.329290 5 1 0 0.273318 -1.064687 2.319561 6 1 0 0.320879 1.428592 2.073240 7 6 0 -0.310894 -0.761451 -1.010972 8 1 0 0.128784 -1.450537 -1.732434 9 6 0 -0.230514 0.636685 -1.028157 10 1 0 0.185707 1.245924 -1.836620 11 1 0 1.163921 2.402643 -0.029355 12 1 0 1.134570 -2.462774 0.404907 13 6 0 2.402081 0.652243 -0.580871 14 1 0 2.321164 0.894317 -1.675181 15 1 0 3.375079 1.094422 -0.231191 16 6 0 2.422354 -0.857105 -0.395091 17 1 0 2.424997 -1.370036 -1.393659 18 1 0 3.385992 -1.152078 0.110116 19 6 0 -1.384950 1.158803 -0.217157 20 6 0 -1.525926 -1.112854 -0.251346 21 8 0 -2.143048 0.055494 0.244884 22 8 0 -2.101662 -2.162846 0.004497 23 8 0 -1.791825 2.276809 0.059643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2689709 0.8645606 0.6523326 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 469.6246143766 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) = -0.473705567639E-01 A.U. after 15 cycles Convg = 0.8210D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007145873 -0.002654080 -0.001659709 2 6 0.004212390 -0.001004169 -0.000137687 3 6 0.009040461 0.020438270 0.020490683 4 6 -0.020917957 -0.020876013 -0.013283787 5 1 0.000825168 -0.000039483 -0.000753079 6 1 -0.000641733 -0.001102351 -0.001549219 7 6 -0.000486012 0.002394239 0.003415416 8 1 -0.000733162 -0.000822701 0.000744147 9 6 0.004508418 0.008578113 -0.009755519 10 1 0.003213627 0.000907867 -0.001170508 11 1 -0.000558205 0.002356190 0.001468128 12 1 -0.000538977 -0.000694457 -0.000089934 13 6 0.002576822 0.001843621 -0.000129115 14 1 -0.000378359 0.000334235 0.000903030 15 1 -0.000681370 -0.001008904 -0.000276072 16 6 0.001371252 -0.000597253 0.002781570 17 1 0.000381461 0.000567962 -0.000501785 18 1 -0.000086435 -0.000104571 -0.000242436 19 6 0.008678671 -0.003825757 -0.002529712 20 6 -0.000413998 -0.014134992 -0.007786129 21 8 -0.000782408 0.010471100 0.006391529 22 8 -0.001809868 0.004843894 0.002042903 23 8 0.000366087 -0.005870760 0.001627284 ------------------------------------------------------------------- Cartesian Forces: Max 0.020917957 RMS 0.006464546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032361829 RMS 0.003309448 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 27 28 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 0 0 Eigenvalues --- -0.13311 -0.00780 0.00241 0.00328 0.00982 Eigenvalues --- 0.01188 0.01388 0.01466 0.01582 0.01782 Eigenvalues --- 0.02115 0.02340 0.02606 0.02957 0.03063 Eigenvalues --- 0.03190 0.03523 0.03578 0.03718 0.04083 Eigenvalues --- 0.04172 0.04414 0.04756 0.04936 0.05307 Eigenvalues --- 0.05959 0.06778 0.06996 0.07363 0.07519 Eigenvalues --- 0.08217 0.08904 0.09389 0.09647 0.09801 Eigenvalues --- 0.10755 0.12126 0.14800 0.16869 0.22189 Eigenvalues --- 0.26493 0.28032 0.31371 0.34178 0.34649 Eigenvalues --- 0.35702 0.37110 0.39104 0.39645 0.39853 Eigenvalues --- 0.40051 0.40124 0.40201 0.40584 0.41490 Eigenvalues --- 0.44338 0.45217 0.45800 0.48125 0.56824 Eigenvalues --- 0.59175 1.10706 1.14181 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.61943 0.60281 -0.20941 -0.13909 0.13747 R1 D78 D58 D6 D66 1 -0.12985 0.08928 0.08459 -0.08436 -0.08426 RFO step: Lambda0=1.723241629D-06 Lambda=-8.79965309D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.06925141 RMS(Int)= 0.00316321 Iteration 2 RMS(Cart)= 0.00295454 RMS(Int)= 0.00111900 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00111896 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60941 0.00645 0.00000 0.01415 0.01342 2.62283 R2 2.65097 -0.00069 0.00000 -0.02530 -0.02626 2.62471 R3 2.07997 0.00009 0.00000 -0.00069 -0.00069 2.07928 R4 4.27547 0.00177 0.00000 0.08527 0.08661 4.36209 R5 2.07997 0.00046 0.00000 -0.00188 -0.00188 2.07809 R6 2.80894 0.00405 0.00000 -0.00304 -0.00220 2.80674 R7 2.58379 0.03236 0.00000 0.12046 0.12011 2.70390 R8 3.87660 0.01322 0.00000 0.01970 0.01845 3.89505 R9 2.08492 0.00198 0.00000 0.00660 0.00660 2.09152 R10 2.82485 0.00058 0.00000 -0.00450 -0.00471 2.82014 R11 2.08068 0.00118 0.00000 -0.00133 -0.00133 2.07936 R12 2.06029 0.00029 0.00000 -0.00692 -0.00692 2.05337 R13 2.64666 0.00549 0.00000 0.03014 0.03039 2.67705 R14 2.78811 0.00434 0.00000 0.02426 0.02435 2.81246 R15 2.06839 0.00151 0.00000 0.01201 0.01201 2.08040 R16 2.84280 -0.00424 0.00000 -0.00854 -0.00856 2.83424 R17 2.12345 -0.00003 0.00000 0.00183 0.00183 2.12528 R18 2.12502 -0.00010 0.00000 -0.00224 -0.00224 2.12278 R19 2.87403 0.00255 0.00000 0.00237 0.00319 2.87722 R20 2.12142 0.00012 0.00000 -0.00007 -0.00007 2.12135 R21 2.13032 -0.00010 0.00000 0.00126 0.00126 2.13158 R22 4.30155 0.00135 0.00000 -0.00406 -0.00417 4.29738 R23 2.67614 -0.00932 0.00000 -0.02189 -0.02192 2.65422 R24 2.30833 -0.00549 0.00000 -0.00021 -0.00021 2.30812 R25 2.66721 -0.00083 0.00000 -0.01281 -0.01280 2.65440 R26 2.31398 -0.00550 0.00000 -0.01033 -0.01033 2.30365 A1 2.06655 0.00034 0.00000 -0.01190 -0.01272 2.05383 A2 2.11604 -0.00039 0.00000 -0.00115 -0.00107 2.11496 A3 2.09258 0.00001 0.00000 0.01621 0.01660 2.10918 A4 1.63244 0.00477 0.00000 0.04192 0.04241 1.67485 A5 2.11453 -0.00247 0.00000 0.00859 0.00883 2.12336 A6 2.09424 0.00205 0.00000 0.02685 0.02688 2.12112 A7 1.70335 -0.00066 0.00000 -0.05335 -0.05447 1.64888 A8 1.64980 -0.00330 0.00000 -0.04875 -0.04909 1.60071 A9 2.03181 0.00013 0.00000 -0.01723 -0.01956 2.01224 A10 1.67963 0.00084 0.00000 0.08555 0.08566 1.76528 A11 2.08316 0.00100 0.00000 -0.02056 -0.02677 2.05639 A12 2.09970 -0.00146 0.00000 0.00082 0.00157 2.10127 A13 1.71157 0.00109 0.00000 0.06835 0.06910 1.78068 A14 1.68322 -0.00163 0.00000 -0.06476 -0.06619 1.61703 A15 2.02571 0.00032 0.00000 -0.01721 -0.01591 2.00980 A16 2.07021 -0.00360 0.00000 -0.01173 -0.01219 2.05802 A17 2.09847 0.00020 0.00000 0.01596 0.01587 2.11433 A18 2.10189 0.00329 0.00000 -0.00540 -0.00490 2.09699 A19 1.53514 -0.00191 0.00000 -0.11569 -0.11577 1.41937 A20 1.81140 0.00351 0.00000 -0.00026 -0.00052 1.81088 A21 1.76643 -0.00126 0.00000 0.03951 0.04017 1.80660 A22 2.21390 -0.00022 0.00000 0.01299 0.00910 2.22301 A23 2.12031 0.00028 0.00000 0.02022 0.01978 2.14010 A24 1.86643 -0.00016 0.00000 0.00599 0.00554 1.87197 A25 1.94962 -0.00363 0.00000 -0.01942 -0.02001 1.92961 A26 1.53068 0.00153 0.00000 0.11426 0.11590 1.64658 A27 1.71188 0.00360 0.00000 0.02379 0.02345 1.73533 A28 2.19758 0.00031 0.00000 -0.03616 -0.03939 2.15819 A29 1.87111 -0.00133 0.00000 -0.02042 -0.02021 1.85089 A30 2.09074 0.00042 0.00000 -0.00842 -0.01425 2.07649 A31 1.91123 0.00013 0.00000 -0.00020 -0.00012 1.91111 A32 1.88716 0.00031 0.00000 0.01381 0.01450 1.90167 A33 1.97683 -0.00021 0.00000 -0.01141 -0.01291 1.96392 A34 1.85504 0.00003 0.00000 -0.00301 -0.00322 1.85182 A35 1.91104 0.00040 0.00000 -0.00811 -0.00771 1.90333 A36 1.91848 -0.00064 0.00000 0.00967 0.01012 1.92860 A37 1.98872 0.00254 0.00000 0.00616 0.00574 1.99445 A38 1.92128 -0.00017 0.00000 -0.00505 -0.00473 1.91655 A39 1.87094 -0.00141 0.00000 -0.00489 -0.00500 1.86595 A40 1.92285 -0.00148 0.00000 0.00739 0.00730 1.93014 A41 1.90267 -0.00024 0.00000 -0.00627 -0.00591 1.89676 A42 1.85154 0.00064 0.00000 0.00198 0.00191 1.85345 A43 1.25882 0.00302 0.00000 0.02233 0.02235 1.28117 A44 1.89262 0.00118 0.00000 0.01605 0.01601 1.90863 A45 2.33983 0.00016 0.00000 0.00264 0.00254 2.34237 A46 2.68187 -0.00313 0.00000 -0.02311 -0.02335 2.65852 A47 2.04972 -0.00131 0.00000 -0.01790 -0.01791 2.03181 A48 1.28600 -0.00151 0.00000 -0.00840 -0.00826 1.27774 A49 1.92190 -0.00571 0.00000 -0.01737 -0.01730 1.90459 A50 2.34480 0.00265 0.00000 0.00675 0.00655 2.35135 A51 2.65029 -0.00115 0.00000 0.00300 0.00285 2.65314 A52 2.01614 0.00305 0.00000 0.01111 0.01107 2.02721 D1 -1.15646 0.00061 0.00000 -0.01097 -0.01168 -1.16814 D2 -2.92050 -0.00115 0.00000 0.02424 0.02438 -2.89612 D3 0.54160 -0.00013 0.00000 -0.03927 -0.03943 0.50217 D4 1.84923 0.00029 0.00000 0.01686 0.01559 1.86482 D5 0.08518 -0.00148 0.00000 0.05207 0.05166 0.13685 D6 -2.73590 -0.00045 0.00000 -0.01144 -0.01215 -2.74805 D7 0.04673 0.00000 0.00000 0.06979 0.06836 0.11509 D8 3.01908 -0.00039 0.00000 0.06137 0.05981 3.07889 D9 -2.96084 0.00035 0.00000 0.04370 0.04259 -2.91825 D10 0.01151 -0.00004 0.00000 0.03529 0.03403 0.04554 D11 -3.07934 0.00193 0.00000 0.00915 0.01022 -3.06912 D12 0.97811 0.00219 0.00000 0.02831 0.02821 1.00632 D13 -0.95500 0.00172 0.00000 0.00861 0.00838 -0.94662 D14 -0.94860 0.00024 0.00000 0.01779 0.01776 -0.93084 D15 3.10885 0.00050 0.00000 0.03695 0.03575 -3.13859 D16 1.17573 0.00003 0.00000 0.01725 0.01592 1.19165 D17 1.10103 -0.00036 0.00000 -0.01758 -0.01538 1.08565 D18 -1.12470 -0.00010 0.00000 0.00157 0.00261 -1.12210 D19 -3.05781 -0.00058 0.00000 -0.01812 -0.01722 -3.07504 D20 -0.55964 -0.00210 0.00000 -0.03397 -0.03416 -0.59380 D21 -2.72973 -0.00191 0.00000 -0.04438 -0.04439 -2.77413 D22 1.54706 -0.00181 0.00000 -0.04145 -0.04154 1.50552 D23 1.12846 0.00181 0.00000 -0.01000 -0.01074 1.11773 D24 -1.04163 0.00200 0.00000 -0.02040 -0.02097 -1.06260 D25 -3.04802 0.00210 0.00000 -0.01748 -0.01812 -3.06614 D26 2.88773 -0.00064 0.00000 -0.09871 -0.09859 2.78914 D27 0.71764 -0.00044 0.00000 -0.10911 -0.10882 0.60882 D28 -1.28875 -0.00035 0.00000 -0.10619 -0.10597 -1.39472 D29 1.17273 -0.00163 0.00000 -0.05914 -0.06037 1.11237 D30 -1.79927 -0.00094 0.00000 -0.05284 -0.05399 -1.85326 D31 2.96883 0.00039 0.00000 0.06755 0.06556 3.03439 D32 -0.00318 0.00109 0.00000 0.07386 0.07194 0.06876 D33 -0.59388 0.00010 0.00000 -0.03571 -0.03553 -0.62941 D34 2.71730 0.00080 0.00000 -0.02941 -0.02915 2.68814 D35 -1.04881 0.00110 0.00000 0.05401 0.05517 -0.99364 D36 3.00014 0.00098 0.00000 0.04497 0.04723 3.04737 D37 0.90975 0.00021 0.00000 0.03658 0.03735 0.94711 D38 3.12424 -0.00036 0.00000 0.04100 0.03788 -3.12107 D39 0.89000 -0.00048 0.00000 0.03196 0.02993 0.91994 D40 -1.20038 -0.00124 0.00000 0.02357 0.02006 -1.18032 D41 1.07253 -0.00055 0.00000 0.05913 0.05773 1.13027 D42 -1.16171 -0.00067 0.00000 0.05009 0.04979 -1.11192 D43 3.03110 -0.00144 0.00000 0.04170 0.03991 3.07101 D44 2.66236 0.00002 0.00000 -0.04912 -0.04949 2.61286 D45 -1.60665 0.00029 0.00000 -0.04524 -0.04538 -1.65203 D46 0.52390 -0.00044 0.00000 -0.03059 -0.03073 0.49317 D47 0.89776 0.00037 0.00000 -0.11032 -0.10986 0.78791 D48 2.91194 0.00064 0.00000 -0.10644 -0.10574 2.80620 D49 -1.24069 -0.00009 0.00000 -0.09179 -0.09109 -1.33178 D50 -0.88708 -0.00008 0.00000 -0.15009 -0.15070 -1.03778 D51 1.12710 0.00019 0.00000 -0.14621 -0.14659 0.98051 D52 -3.02553 -0.00054 0.00000 -0.13155 -0.13194 3.12571 D53 0.03805 0.00163 0.00000 -0.02479 -0.02540 0.01265 D54 1.84604 0.00085 0.00000 0.09382 0.09162 1.93766 D55 -1.81831 -0.00028 0.00000 -0.03358 -0.03397 -1.85228 D56 -1.67119 0.00141 0.00000 0.12104 0.12150 -1.54969 D57 0.13680 0.00063 0.00000 0.23965 0.23852 0.37531 D58 2.75563 -0.00050 0.00000 0.11225 0.11293 2.86856 D59 1.89676 0.00156 0.00000 0.02069 0.02077 1.91753 D60 -2.57844 0.00078 0.00000 0.13929 0.13779 -2.44065 D61 0.04040 -0.00035 0.00000 0.01189 0.01220 0.05259 D62 1.86394 0.00355 0.00000 0.00884 0.00910 1.87304 D63 1.84073 0.00331 0.00000 0.00402 0.00439 1.84512 D64 -1.33113 0.00319 0.00000 0.02610 0.02638 -1.30476 D65 -2.76962 0.00053 0.00000 -0.09992 -0.10016 -2.86977 D66 -2.79282 0.00030 0.00000 -0.10473 -0.10488 -2.89769 D67 0.31850 0.00018 0.00000 -0.08266 -0.08288 0.23561 D68 -0.02657 0.00026 0.00000 -0.00800 -0.00824 -0.03481 D69 -0.04977 0.00002 0.00000 -0.01282 -0.01296 -0.06273 D70 3.06155 -0.00010 0.00000 0.00926 0.00903 3.07058 D71 -2.04717 0.00311 0.00000 0.00989 0.01065 -2.03652 D72 -2.03980 0.00361 0.00000 0.01028 0.01086 -2.02894 D73 1.15318 0.00268 0.00000 -0.00931 -0.00920 1.14399 D74 -0.02631 0.00022 0.00000 -0.00776 -0.00798 -0.03429 D75 -0.01894 0.00073 0.00000 -0.00737 -0.00777 -0.02671 D76 -3.10914 -0.00020 0.00000 -0.02697 -0.02783 -3.13697 D77 2.63058 -0.00082 0.00000 -0.13544 -0.13535 2.49523 D78 2.63795 -0.00031 0.00000 -0.13505 -0.13514 2.50280 D79 -0.45225 -0.00124 0.00000 -0.15465 -0.15520 -0.60745 D80 0.03866 -0.00054 0.00000 0.04801 0.04760 0.08625 D81 2.20790 -0.00003 0.00000 0.05174 0.05145 2.25936 D82 -2.05022 -0.00022 0.00000 0.05467 0.05443 -1.99579 D83 -2.09990 -0.00086 0.00000 0.06215 0.06204 -2.03786 D84 0.06935 -0.00034 0.00000 0.06589 0.06589 0.13524 D85 2.09441 -0.00054 0.00000 0.06881 0.06887 2.16328 D86 2.15164 -0.00075 0.00000 0.06494 0.06464 2.21628 D87 -1.96230 -0.00024 0.00000 0.06867 0.06850 -1.89380 D88 0.06276 -0.00043 0.00000 0.07160 0.07147 0.13423 D89 0.02486 -0.00017 0.00000 0.00762 0.00790 0.03276 D90 -3.03562 -0.00002 0.00000 -0.01867 -0.01838 -3.05399 D91 3.07120 0.00113 0.00000 0.04351 0.04309 3.11429 D92 0.01072 0.00129 0.00000 0.01722 0.01681 0.02753 Item Value Threshold Converged? Maximum Force 0.032362 0.000450 NO RMS Force 0.003309 0.000300 NO Maximum Displacement 0.318599 0.001800 NO RMS Displacement 0.069894 0.001200 NO Predicted change in Energy=-6.578846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.250210 0.167924 -0.797145 2 6 0 -2.216019 -0.157657 0.069359 3 6 0 -2.682238 2.474899 -0.358299 4 6 0 -3.548283 1.513556 -0.969115 5 1 0 -3.747245 -0.602292 -1.405749 6 1 0 -4.317082 1.839030 -1.685902 7 6 0 -0.530462 0.759133 -1.213886 8 1 0 0.079973 0.328870 -0.424621 9 6 0 -0.917241 2.114106 -1.359820 10 1 0 -0.382514 2.955016 -0.891932 11 1 0 -2.859159 3.544545 -0.580858 12 1 0 -1.772851 -1.163930 0.086853 13 6 0 -2.064813 2.197424 0.971707 14 1 0 -1.068864 2.715542 1.038661 15 1 0 -2.706770 2.651508 1.773930 16 6 0 -1.868684 0.708872 1.224559 17 1 0 -0.816149 0.499745 1.554100 18 1 0 -2.534099 0.397108 2.080347 19 6 0 -1.402346 2.257047 -2.771797 20 6 0 -0.706896 0.104497 -2.538776 21 8 0 -1.267024 1.027563 -3.437245 22 8 0 -0.472054 -1.005233 -2.985330 23 8 0 -1.841330 3.186514 -3.431507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387942 0.000000 3 C 2.416053 2.707508 0.000000 4 C 1.388937 2.376196 1.430843 0.000000 5 H 1.100307 2.172165 3.420599 2.169573 0.000000 6 H 2.172717 3.388535 2.199903 1.100349 2.522549 7 C 2.814291 2.308317 2.882018 3.120307 3.498283 8 H 3.354817 2.398396 3.498521 3.855412 4.059221 9 C 3.089817 2.981657 2.061172 2.726846 3.922989 10 H 4.000068 3.738255 2.409151 3.479347 4.923399 11 H 3.406063 3.813490 1.106787 2.179576 4.320347 12 H 2.176667 1.099677 3.777065 3.381739 2.538017 13 C 2.941577 2.526559 1.492354 2.536760 4.039961 14 H 3.823455 3.242033 2.147646 3.409319 4.914966 15 H 3.615790 3.322319 2.139671 3.086645 4.666922 16 C 2.507693 1.485261 2.507221 2.877634 3.488075 17 H 3.400458 2.143891 3.322769 3.854735 4.308888 18 H 2.974104 2.110215 3.207203 3.402094 3.824054 19 C 3.417351 3.816415 2.740540 2.899566 3.942138 20 C 3.083140 3.024657 3.778262 3.538752 3.320696 21 O 3.412058 3.821206 3.684769 3.395879 3.596512 22 O 3.725937 3.618138 4.888509 4.457870 3.658458 23 O 4.246963 4.855918 3.264680 3.431596 4.700134 6 7 8 9 10 6 H 0.000000 7 C 3.965788 0.000000 8 H 4.817210 1.086599 0.000000 9 C 3.426502 1.416632 2.248578 0.000000 10 H 4.166130 2.224285 2.707197 1.100901 0.000000 11 H 2.501088 3.685387 4.359298 2.534558 2.564777 12 H 4.316658 2.633178 2.433724 3.683809 4.456094 13 C 3.502006 3.033106 3.168806 2.599976 2.622446 14 H 4.329254 3.031730 3.026091 2.477383 2.062914 15 H 3.901751 4.152643 4.241958 3.648507 3.549803 16 C 3.967706 2.781974 2.580980 3.091753 3.425404 17 H 4.954577 2.794753 2.178891 3.332763 3.492773 18 H 4.409398 3.872673 3.621173 4.170977 4.472879 19 C 3.138406 2.330454 3.379996 1.499813 2.249691 20 C 4.095051 1.488291 2.266972 2.339382 3.307987 21 O 3.609506 2.357521 3.373200 2.370362 3.313012 22 O 4.956066 2.500882 2.939693 3.545525 4.480390 23 O 3.315449 3.539548 4.571532 2.509161 2.937887 11 12 13 14 15 11 H 0.000000 12 H 4.878078 0.000000 13 C 2.203674 3.488110 0.000000 14 H 2.552498 4.056087 1.124652 0.000000 15 H 2.523047 4.275044 1.123327 1.796512 0.000000 16 C 3.504513 2.193387 1.522560 2.168178 2.185871 17 H 4.242964 2.415762 2.186426 2.288952 2.872779 18 H 4.134493 2.643928 2.165745 2.933796 2.281671 19 C 2.929192 4.473504 3.802136 3.852404 4.745604 20 C 4.505509 3.104690 4.306713 4.443719 5.393162 21 O 4.126625 4.180642 4.630755 4.787721 5.645034 22 O 5.672762 3.339995 5.334044 5.512971 6.404394 23 O 3.048009 5.595526 4.518466 4.560803 5.303941 16 17 18 19 20 16 C 0.000000 17 H 1.122569 0.000000 18 H 1.127984 1.799673 0.000000 19 C 4.311053 4.705860 5.318227 0.000000 20 C 3.984685 4.113368 4.976001 2.274076 0.000000 21 O 4.711260 5.039385 5.696207 1.404551 1.404650 22 O 4.755196 4.794766 5.646208 3.399045 1.219041 23 O 5.274316 5.755519 6.216208 1.221406 3.403342 21 22 23 21 O 0.000000 22 O 2.229005 0.000000 23 O 2.234039 4.432238 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 0.916924 -0.647743 1.523183 2 6 0 1.374123 -1.371467 0.430673 3 6 0 1.293716 1.322950 0.177186 4 6 0 0.939345 0.738150 1.434064 5 1 0 0.456173 -1.150171 2.386867 6 1 0 0.536385 1.366946 2.242153 7 6 0 -0.328177 -0.748974 -0.998664 8 1 0 0.188185 -1.446372 -1.652653 9 6 0 -0.251566 0.665454 -1.017902 10 1 0 0.068762 1.247227 -1.895919 11 1 0 1.210951 2.422098 0.077192 12 1 0 1.180502 -2.449309 0.330385 13 6 0 2.327403 0.683314 -0.688538 14 1 0 2.097921 0.898142 -1.768367 15 1 0 3.323154 1.159976 -0.480849 16 6 0 2.405369 -0.823873 -0.487299 17 1 0 2.357905 -1.356881 -1.474118 18 1 0 3.409812 -1.077201 -0.040906 19 6 0 -1.414540 1.154743 -0.207022 20 6 0 -1.561649 -1.114159 -0.250200 21 8 0 -2.165584 0.055357 0.240244 22 8 0 -2.131192 -2.161051 0.006116 23 8 0 -1.832652 2.260091 0.101556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2464062 0.8382074 0.6461722 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0863774629 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) = -0.450359392714E-01 A.U. after 15 cycles Convg = 0.3738D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001036271 -0.003242598 0.006153231 2 6 0.011805829 0.000735862 -0.007943746 3 6 -0.017926916 -0.015678681 -0.010354425 4 6 0.018959592 0.026160370 0.010002547 5 1 0.000475689 -0.000124036 -0.000336963 6 1 0.001396921 0.000451788 0.000314934 7 6 -0.012933206 0.002931956 -0.000117750 8 1 0.005185570 0.000355343 -0.002156456 9 6 0.001606516 -0.004936161 -0.008370057 10 1 -0.004959533 -0.000983639 -0.000009242 11 1 0.002670073 -0.002592439 -0.001977879 12 1 -0.003120827 -0.002961631 -0.000218738 13 6 0.000777841 -0.003376201 -0.001015024 14 1 -0.001060754 0.001176552 0.002524540 15 1 -0.001405438 -0.001871759 0.000107025 16 6 -0.004394387 0.000137742 0.004616946 17 1 0.000142101 0.001343139 0.000106382 18 1 0.000286906 -0.000193173 0.000201602 19 6 0.004338628 0.004504262 -0.000754799 20 6 -0.001913953 0.001127646 0.012903248 21 8 -0.001607597 0.003221937 -0.003392547 22 8 0.000940922 -0.004340960 -0.001409947 23 8 -0.000300249 -0.001845319 0.001127118 ------------------------------------------------------------------- Cartesian Forces: Max 0.026160370 RMS 0.006338204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029598169 RMS 0.002959722 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 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 0 0 0 Eigenvalues --- -0.13309 -0.00320 0.00317 0.00513 0.00991 Eigenvalues --- 0.01206 0.01378 0.01475 0.01705 0.01785 Eigenvalues --- 0.02120 0.02406 0.02643 0.02958 0.03065 Eigenvalues --- 0.03194 0.03567 0.03596 0.03733 0.04172 Eigenvalues --- 0.04260 0.04501 0.04786 0.05091 0.05385 Eigenvalues --- 0.05912 0.06797 0.06888 0.07368 0.07527 Eigenvalues --- 0.08211 0.08961 0.09401 0.09685 0.09753 Eigenvalues --- 0.10830 0.12161 0.14868 0.16913 0.22379 Eigenvalues --- 0.26548 0.28166 0.31803 0.34135 0.34652 Eigenvalues --- 0.36276 0.37304 0.39375 0.39658 0.39850 Eigenvalues --- 0.40051 0.40145 0.40205 0.40606 0.41607 Eigenvalues --- 0.44369 0.45525 0.46253 0.48601 0.56934 Eigenvalues --- 0.59556 1.10734 1.14171 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.62127 0.60397 -0.20774 -0.13861 0.13405 R1 D66 D58 D78 D6 1 -0.13024 -0.08756 0.08584 0.08539 -0.08467 RFO step: Lambda0=2.129173087D-05 Lambda=-8.60927236D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.06267121 RMS(Int)= 0.00359433 Iteration 2 RMS(Cart)= 0.00327089 RMS(Int)= 0.00090388 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00090381 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62283 -0.00489 0.00000 0.00348 0.00280 2.62563 R2 2.62471 0.00582 0.00000 0.01450 0.01323 2.63795 R3 2.07928 0.00006 0.00000 0.00039 0.00039 2.07967 R4 4.36209 -0.00513 0.00000 -0.17139 -0.17110 4.19099 R5 2.07809 0.00145 0.00000 0.00347 0.00347 2.08156 R6 2.80674 0.00124 0.00000 0.00548 0.00637 2.81311 R7 2.70390 -0.02960 0.00000 -0.05185 -0.05238 2.65152 R8 3.89505 -0.00119 0.00000 0.13192 0.13159 4.02664 R9 2.09152 -0.00253 0.00000 -0.00618 -0.00618 2.08534 R10 2.82014 0.00275 0.00000 -0.00079 -0.00063 2.81951 R11 2.07936 -0.00105 0.00000 0.00016 0.00016 2.07952 R12 2.05337 0.00121 0.00000 0.00812 0.00812 2.06150 R13 2.67705 -0.00348 0.00000 -0.01171 -0.01203 2.66502 R14 2.81246 -0.00606 0.00000 -0.00076 -0.00091 2.81156 R15 2.08040 -0.00316 0.00000 -0.01101 -0.01101 2.06939 R16 2.83424 -0.00208 0.00000 -0.01111 -0.01113 2.82311 R17 2.12528 -0.00025 0.00000 -0.00309 -0.00309 2.12220 R18 2.12278 0.00012 0.00000 0.00342 0.00342 2.12620 R19 2.87722 -0.00157 0.00000 -0.00299 -0.00165 2.87557 R20 2.12135 -0.00009 0.00000 0.00001 0.00001 2.12136 R21 2.13158 0.00004 0.00000 -0.00251 -0.00251 2.12907 R22 4.29738 0.00006 0.00000 0.01190 0.01200 4.30938 R23 2.65422 -0.00013 0.00000 0.01045 0.01060 2.66482 R24 2.30812 -0.00191 0.00000 -0.00105 -0.00105 2.30708 R25 2.65440 0.00482 0.00000 0.00895 0.00906 2.66346 R26 2.30365 0.00465 0.00000 0.00302 0.00302 2.30667 A1 2.05383 -0.00062 0.00000 0.00835 0.00775 2.06158 A2 2.11496 0.00005 0.00000 -0.00483 -0.00484 2.11012 A3 2.10918 0.00046 0.00000 -0.00664 -0.00655 2.10263 A4 1.67485 -0.00585 0.00000 0.01471 0.01554 1.69039 A5 2.12336 0.00139 0.00000 -0.01249 -0.01448 2.10888 A6 2.12112 -0.00342 0.00000 -0.01408 -0.01531 2.10581 A7 1.64888 0.00139 0.00000 0.04971 0.04979 1.69867 A8 1.60071 0.00654 0.00000 0.02405 0.02344 1.62415 A9 2.01224 0.00163 0.00000 0.00511 0.00391 2.01615 A10 1.76528 -0.00366 0.00000 -0.05075 -0.04984 1.71544 A11 2.05639 -0.00041 0.00000 0.03259 0.02961 2.08600 A12 2.10127 -0.00032 0.00000 -0.00561 -0.00622 2.09505 A13 1.78068 -0.00108 0.00000 -0.04947 -0.04867 1.73201 A14 1.61703 0.00509 0.00000 0.02630 0.02485 1.64188 A15 2.00980 0.00068 0.00000 0.01009 0.01091 2.02071 A16 2.05802 0.00405 0.00000 0.00385 0.00352 2.06154 A17 2.11433 -0.00114 0.00000 -0.00886 -0.00886 2.10548 A18 2.09699 -0.00285 0.00000 0.00646 0.00671 2.10370 A19 1.41937 0.00051 0.00000 0.09001 0.08964 1.50901 A20 1.81088 0.00111 0.00000 0.03812 0.03782 1.84870 A21 1.80660 -0.00150 0.00000 -0.03952 -0.03866 1.76794 A22 2.22301 0.00069 0.00000 -0.00177 -0.00772 2.21529 A23 2.14010 -0.00136 0.00000 -0.02910 -0.02917 2.11092 A24 1.87197 0.00056 0.00000 -0.00249 -0.00233 1.86964 A25 1.92961 -0.00044 0.00000 -0.02824 -0.02849 1.90112 A26 1.64658 0.00021 0.00000 -0.07761 -0.07632 1.57026 A27 1.73533 -0.00073 0.00000 -0.00015 0.00049 1.73582 A28 2.15819 -0.00051 0.00000 0.03627 0.03176 2.18995 A29 1.85089 0.00165 0.00000 0.01338 0.01317 1.86407 A30 2.07649 -0.00061 0.00000 0.02369 0.02120 2.09770 A31 1.91111 0.00112 0.00000 0.00588 0.00604 1.91715 A32 1.90167 -0.00107 0.00000 -0.01891 -0.01834 1.88333 A33 1.96392 0.00149 0.00000 0.01361 0.01195 1.97587 A34 1.85182 0.00002 0.00000 0.00553 0.00540 1.85721 A35 1.90333 -0.00150 0.00000 0.01029 0.01074 1.91407 A36 1.92860 -0.00013 0.00000 -0.01669 -0.01637 1.91223 A37 1.99445 -0.00258 0.00000 -0.00606 -0.00683 1.98762 A38 1.91655 0.00163 0.00000 0.00184 0.00210 1.91864 A39 1.86595 0.00075 0.00000 0.00698 0.00711 1.87306 A40 1.93014 -0.00045 0.00000 -0.00881 -0.00861 1.92154 A41 1.89676 0.00121 0.00000 0.00485 0.00509 1.90185 A42 1.85345 -0.00038 0.00000 0.00247 0.00236 1.85581 A43 1.28117 -0.00231 0.00000 -0.00732 -0.00741 1.27376 A44 1.90863 -0.00044 0.00000 -0.00639 -0.00650 1.90213 A45 2.34237 0.00105 0.00000 0.00378 0.00383 2.34621 A46 2.65852 0.00130 0.00000 0.00295 0.00291 2.66143 A47 2.03181 -0.00059 0.00000 0.00254 0.00259 2.03441 A48 1.27774 0.00016 0.00000 -0.00199 -0.00230 1.27544 A49 1.90459 0.00070 0.00000 -0.00039 -0.00068 1.90392 A50 2.35135 -0.00047 0.00000 0.00324 0.00312 2.35447 A51 2.65314 0.00029 0.00000 -0.00264 -0.00269 2.65045 A52 2.02721 -0.00023 0.00000 -0.00304 -0.00297 2.02424 D1 -1.16814 -0.00075 0.00000 0.01750 0.01790 -1.15024 D2 -2.89612 0.00106 0.00000 -0.04866 -0.04806 -2.94418 D3 0.50217 0.00276 0.00000 0.05288 0.05244 0.55461 D4 1.86482 -0.00189 0.00000 -0.01534 -0.01532 1.84950 D5 0.13685 -0.00007 0.00000 -0.08150 -0.08129 0.05556 D6 -2.74805 0.00162 0.00000 0.02004 0.01921 -2.72884 D7 0.11509 -0.00085 0.00000 -0.08287 -0.08339 0.03171 D8 3.07889 -0.00078 0.00000 -0.07293 -0.07372 3.00516 D9 -2.91825 0.00031 0.00000 -0.05025 -0.05041 -2.96866 D10 0.04554 0.00038 0.00000 -0.04032 -0.04075 0.00479 D11 -3.06912 -0.00142 0.00000 0.00888 0.01043 -3.05869 D12 1.00632 -0.00222 0.00000 -0.00621 -0.00655 0.99977 D13 -0.94662 -0.00268 0.00000 -0.00288 -0.00254 -0.94916 D14 -0.93084 -0.00070 0.00000 0.00714 0.00850 -0.92234 D15 -3.13859 -0.00149 0.00000 -0.00795 -0.00848 3.13612 D16 1.19165 -0.00196 0.00000 -0.00462 -0.00447 1.18718 D17 1.08565 0.00170 0.00000 0.01822 0.02041 1.10606 D18 -1.12210 0.00090 0.00000 0.00313 0.00344 -1.11866 D19 -3.07504 0.00044 0.00000 0.00646 0.00744 -3.06759 D20 -0.59380 -0.00008 0.00000 0.04323 0.04325 -0.55055 D21 -2.77413 0.00117 0.00000 0.05806 0.05809 -2.71603 D22 1.50552 0.00039 0.00000 0.05048 0.05039 1.55591 D23 1.11773 -0.00329 0.00000 0.07394 0.07389 1.19162 D24 -1.06260 -0.00205 0.00000 0.08876 0.08873 -0.97387 D25 -3.06614 -0.00283 0.00000 0.08118 0.08103 -2.98511 D26 2.78914 0.00149 0.00000 0.14094 0.14106 2.93020 D27 0.60882 0.00273 0.00000 0.15577 0.15590 0.76472 D28 -1.39472 0.00196 0.00000 0.14819 0.14819 -1.24653 D29 1.11237 0.00292 0.00000 0.02696 0.02623 1.13859 D30 -1.85326 0.00267 0.00000 0.01875 0.01822 -1.83504 D31 3.03439 -0.00086 0.00000 -0.05147 -0.05277 2.98162 D32 0.06876 -0.00111 0.00000 -0.05968 -0.06078 0.00799 D33 -0.62941 -0.00077 0.00000 0.02908 0.02928 -0.60013 D34 2.68814 -0.00102 0.00000 0.02086 0.02128 2.70942 D35 -0.99364 -0.00266 0.00000 -0.00744 -0.00737 -1.00100 D36 3.04737 -0.00202 0.00000 0.00428 0.00374 3.05111 D37 0.94711 -0.00130 0.00000 -0.00172 -0.00162 0.94549 D38 -3.12107 -0.00046 0.00000 -0.00582 -0.00714 -3.12821 D39 0.91994 0.00019 0.00000 0.00589 0.00397 0.92391 D40 -1.18032 0.00090 0.00000 -0.00010 -0.00139 -1.18172 D41 1.13027 -0.00231 0.00000 -0.01533 -0.01655 1.11372 D42 -1.11192 -0.00167 0.00000 -0.00361 -0.00543 -1.11735 D43 3.07101 -0.00095 0.00000 -0.00961 -0.01080 3.06021 D44 2.61286 0.00127 0.00000 0.08832 0.08830 2.70117 D45 -1.65203 0.00131 0.00000 0.08763 0.08780 -1.56423 D46 0.49317 0.00140 0.00000 0.06199 0.06191 0.55508 D47 0.78791 0.00250 0.00000 0.13289 0.13283 0.92074 D48 2.80620 0.00254 0.00000 0.13220 0.13233 2.93853 D49 -1.33178 0.00262 0.00000 0.10657 0.10643 -1.22535 D50 -1.03778 0.00105 0.00000 0.17339 0.17298 -0.86480 D51 0.98051 0.00110 0.00000 0.17270 0.17248 1.15299 D52 3.12571 0.00118 0.00000 0.14706 0.14658 -3.01089 D53 0.01265 -0.00025 0.00000 -0.00577 -0.00618 0.00647 D54 1.93766 -0.00067 0.00000 -0.11218 -0.11426 1.82340 D55 -1.85228 -0.00003 0.00000 -0.00031 -0.00101 -1.85329 D56 -1.54969 -0.00192 0.00000 -0.14966 -0.14913 -1.69882 D57 0.37531 -0.00233 0.00000 -0.25606 -0.25720 0.11811 D58 2.86856 -0.00169 0.00000 -0.14419 -0.14395 2.72461 D59 1.91753 -0.00125 0.00000 -0.03477 -0.03451 1.88302 D60 -2.44065 -0.00167 0.00000 -0.14117 -0.14258 -2.58324 D61 0.05259 -0.00103 0.00000 -0.02930 -0.02933 0.02326 D62 1.87304 0.00154 0.00000 0.04474 0.04464 1.91768 D63 1.84512 0.00188 0.00000 0.04861 0.04857 1.89369 D64 -1.30476 0.00110 0.00000 0.01828 0.01821 -1.28655 D65 -2.86977 0.00090 0.00000 0.12200 0.12142 -2.74835 D66 -2.89769 0.00124 0.00000 0.12586 0.12536 -2.77234 D67 0.23561 0.00047 0.00000 0.09553 0.09500 0.33061 D68 -0.03481 0.00072 0.00000 0.01973 0.01956 -0.01525 D69 -0.06273 0.00106 0.00000 0.02360 0.02350 -0.03923 D70 3.07058 0.00029 0.00000 -0.00673 -0.00686 3.06372 D71 -2.03652 0.00097 0.00000 0.04565 0.04582 -1.99070 D72 -2.02894 0.00105 0.00000 0.05322 0.05325 -1.97569 D73 1.14399 0.00021 0.00000 0.05582 0.05598 1.19997 D74 -0.03429 0.00073 0.00000 0.01910 0.01912 -0.01517 D75 -0.02671 0.00080 0.00000 0.02667 0.02656 -0.00015 D76 -3.13697 -0.00004 0.00000 0.02927 0.02929 -3.10768 D77 2.49523 0.00132 0.00000 0.13050 0.13006 2.62529 D78 2.50280 0.00140 0.00000 0.13808 0.13750 2.64030 D79 -0.60745 0.00056 0.00000 0.14067 0.14023 -0.46723 D80 0.08625 0.00076 0.00000 -0.08288 -0.08300 0.00326 D81 2.25936 0.00060 0.00000 -0.09215 -0.09218 2.16718 D82 -1.99579 0.00060 0.00000 -0.09128 -0.09122 -2.08701 D83 -2.03786 -0.00059 0.00000 -0.10656 -0.10667 -2.14453 D84 0.13524 -0.00075 0.00000 -0.11584 -0.11585 0.01939 D85 2.16328 -0.00075 0.00000 -0.11497 -0.11489 2.04839 D86 2.21628 0.00034 0.00000 -0.10979 -0.11005 2.10622 D87 -1.89380 0.00018 0.00000 -0.11907 -0.11924 -2.01304 D88 0.13423 0.00018 0.00000 -0.11820 -0.11828 0.01596 D89 0.03276 -0.00068 0.00000 -0.01849 -0.01838 0.01439 D90 -3.05399 0.00003 0.00000 0.02116 0.02093 -3.03307 D91 3.11429 0.00041 0.00000 -0.03432 -0.03422 3.08006 D92 0.02753 0.00113 0.00000 0.00534 0.00508 0.03261 Item Value Threshold Converged? Maximum Force 0.029598 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.290598 0.001800 NO RMS Displacement 0.062582 0.001200 NO Predicted change in Energy=-6.207217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218263 0.193814 -0.797022 2 6 0 -2.159655 -0.135508 0.040470 3 6 0 -2.705950 2.494073 -0.338837 4 6 0 -3.516530 1.545165 -0.980156 5 1 0 -3.719405 -0.575526 -1.403739 6 1 0 -4.258931 1.859019 -1.729348 7 6 0 -0.550823 0.740365 -1.209743 8 1 0 0.147881 0.324519 -0.482461 9 6 0 -0.888774 2.099025 -1.379100 10 1 0 -0.412617 2.941097 -0.865903 11 1 0 -2.822031 3.563519 -0.584917 12 1 0 -1.766293 -1.163794 0.075452 13 6 0 -2.126538 2.196296 1.003453 14 1 0 -1.191457 2.798908 1.157259 15 1 0 -2.860548 2.544179 1.782003 16 6 0 -1.824258 0.719583 1.211946 17 1 0 -0.745267 0.582190 1.489565 18 1 0 -2.426768 0.342302 2.086010 19 6 0 -1.372221 2.251883 -2.784348 20 6 0 -0.792626 0.063189 -2.512259 21 8 0 -1.316992 0.998102 -3.427416 22 8 0 -0.610147 -1.063683 -2.944482 23 8 0 -1.754148 3.195069 -3.458892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389423 0.000000 3 C 2.400747 2.712380 0.000000 4 C 1.395941 2.389027 1.403124 0.000000 5 H 1.100515 2.170755 3.403461 2.172075 0.000000 6 H 2.173737 3.393724 2.179121 1.100433 2.514781 7 C 2.753959 2.217775 2.911793 3.081530 3.436439 8 H 3.383335 2.410353 3.587749 3.894301 4.076118 9 C 3.065153 2.936572 2.130807 2.714962 3.894394 10 H 3.927335 3.652281 2.395205 3.405284 4.857032 11 H 3.399544 3.809548 1.103516 2.170783 4.313635 12 H 2.170835 1.101512 3.799287 3.393537 2.519665 13 C 2.905771 2.523043 1.492022 2.508138 4.001850 14 H 3.835839 3.285638 2.150561 3.397996 4.933157 15 H 3.507641 3.271837 2.127057 3.009629 4.540832 16 C 2.501126 1.488633 2.516172 2.889754 3.480043 17 H 3.390431 2.148362 3.292814 3.834937 4.307786 18 H 2.993390 2.117519 3.253912 3.469270 3.832972 19 C 3.404847 3.781439 2.796071 2.890090 3.925506 20 C 2.973687 2.902529 3.780710 3.458792 3.194184 21 O 3.343753 3.744514 3.702223 3.335614 3.513284 22 O 3.604879 3.488900 4.882561 4.371696 3.504237 23 O 4.270447 4.847960 3.336476 3.460102 4.722635 6 7 8 9 10 6 H 0.000000 7 C 3.907869 0.000000 8 H 4.830053 1.090896 0.000000 9 C 3.396798 1.410266 2.242207 0.000000 10 H 4.087856 2.231715 2.703270 1.095072 0.000000 11 H 2.505938 3.676818 4.395680 2.552048 2.504324 12 H 4.313694 2.599022 2.488052 3.678553 4.423655 13 C 3.482680 3.082345 3.299162 2.686649 2.643245 14 H 4.315702 3.201672 3.256549 2.648503 2.172554 15 H 3.841160 4.187973 4.370965 3.752150 3.627852 16 C 3.984615 2.736173 2.629909 3.080830 3.353403 17 H 4.933309 2.710921 2.180137 3.248173 3.350124 18 H 4.496022 3.813084 3.636781 4.178336 4.418635 19 C 3.098461 2.332115 3.365134 1.493923 2.253062 20 C 3.981611 1.487812 2.252316 2.331935 3.337252 21 O 3.504229 2.360406 3.357429 2.364529 3.339832 22 O 4.830359 2.503483 2.926305 3.539884 4.516390 23 O 3.324198 3.540090 4.551585 2.505139 2.930496 11 12 13 14 15 11 H 0.000000 12 H 4.888575 0.000000 13 C 2.208151 3.504450 0.000000 14 H 2.505709 4.147740 1.123019 0.000000 15 H 2.577372 4.225964 1.125137 1.800293 0.000000 16 C 3.508880 2.200474 1.521685 2.174171 2.174400 17 H 4.183868 2.467928 2.179347 2.285465 2.899885 18 H 4.203133 2.597478 2.167802 2.902324 2.264697 19 C 2.942759 4.472203 3.862579 3.983488 4.811664 20 C 4.481679 3.024858 4.323159 4.594408 5.373295 21 O 4.114159 4.140743 4.660862 4.927261 5.648979 22 O 5.645439 3.235228 5.339766 5.664080 6.357723 23 O 3.088019 5.611723 4.587892 4.667164 5.395810 16 17 18 19 20 16 C 0.000000 17 H 1.122574 0.000000 18 H 1.126653 1.800205 0.000000 19 C 4.303794 4.631121 5.336568 0.000000 20 C 3.919799 4.035617 4.887986 2.280426 0.000000 21 O 4.675315 4.967550 5.662115 1.410161 1.409444 22 O 4.682948 4.731589 5.530168 3.405786 1.220638 23 O 5.286745 5.686142 6.271893 1.220852 3.410178 21 22 23 21 O 0.000000 22 O 2.232445 0.000000 23 O 2.240259 4.439631 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 0.877324 -0.673923 1.477046 2 6 0 1.318773 -1.370226 0.358662 3 6 0 1.315181 1.339788 0.245446 4 6 0 0.892102 0.721202 1.431664 5 1 0 0.403572 -1.199913 2.319677 6 1 0 0.434967 1.313368 2.238708 7 6 0 -0.304281 -0.729004 -1.009934 8 1 0 0.138450 -1.405173 -1.742627 9 6 0 -0.263592 0.680598 -1.024703 10 1 0 0.134433 1.296410 -1.838050 11 1 0 1.193716 2.430254 0.127644 12 1 0 1.156881 -2.456123 0.269512 13 6 0 2.386270 0.712994 -0.582821 14 1 0 2.284061 1.042917 -1.651407 15 1 0 3.376973 1.105925 -0.222202 16 6 0 2.385407 -0.807126 -0.513827 17 1 0 2.303443 -1.240048 -1.546315 18 1 0 3.374440 -1.155568 -0.101820 19 6 0 -1.434441 1.154825 -0.227188 20 6 0 -1.511617 -1.124280 -0.235542 21 8 0 -2.149869 0.035995 0.247086 22 8 0 -2.057770 -2.183726 0.027607 23 8 0 -1.888322 2.252589 0.054564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511770 0.8493904 0.6480801 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8341977906 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) = -0.507073558186E-01 A.U. after 15 cycles Convg = 0.5370D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566748 -0.001490647 0.002213966 2 6 0.002908859 -0.000529826 -0.001208545 3 6 -0.007500579 -0.005171259 -0.001841107 4 6 0.006333345 0.008907346 0.003830600 5 1 0.000407113 0.000098173 -0.000432253 6 1 0.000463433 -0.000039460 -0.000062174 7 6 -0.004191426 0.002980583 -0.001117809 8 1 0.001187039 0.000319234 -0.000625463 9 6 0.002021327 -0.003472435 -0.003389324 10 1 -0.001446675 -0.000224196 -0.000113626 11 1 0.000697907 -0.000815073 -0.000795457 12 1 -0.000986889 -0.000821724 -0.000845129 13 6 0.000299693 -0.000335475 -0.001596738 14 1 -0.000373809 0.000393593 0.000658054 15 1 -0.000391485 -0.000506956 -0.000068829 16 6 -0.001232942 -0.000227232 0.001737645 17 1 0.000022274 0.000327793 0.000327354 18 1 0.000011104 -0.000109050 0.000047092 19 6 0.003034102 -0.000707447 -0.000403053 20 6 0.000020177 0.000599369 0.001502288 21 8 -0.000356254 0.003137911 0.000789336 22 8 -0.000952167 -0.000406396 0.000776658 23 8 -0.000540897 -0.001906828 0.000616516 ------------------------------------------------------------------- Cartesian Forces: Max 0.008907346 RMS 0.002220017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009942371 RMS 0.001041446 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 28 29 30 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 0 0 0 0 Eigenvalues --- -0.13140 -0.00138 0.00325 0.00555 0.00983 Eigenvalues --- 0.01203 0.01374 0.01472 0.01679 0.01782 Eigenvalues --- 0.02139 0.02384 0.02639 0.03008 0.03073 Eigenvalues --- 0.03241 0.03567 0.03629 0.03725 0.04154 Eigenvalues --- 0.04248 0.04433 0.04567 0.05125 0.05558 Eigenvalues --- 0.05901 0.06793 0.07014 0.07371 0.07531 Eigenvalues --- 0.08231 0.08936 0.09436 0.09625 0.09798 Eigenvalues --- 0.10778 0.12141 0.14792 0.16915 0.22558 Eigenvalues --- 0.26529 0.28120 0.31982 0.34141 0.34687 Eigenvalues --- 0.36273 0.37510 0.39509 0.39713 0.39852 Eigenvalues --- 0.40051 0.40145 0.40209 0.40616 0.41719 Eigenvalues --- 0.44372 0.45508 0.46531 0.49155 0.57015 Eigenvalues --- 0.59925 1.10761 1.14304 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.61461 0.61131 -0.20569 -0.13600 0.13395 R1 D66 D58 D6 D78 1 -0.12916 -0.08759 0.08533 -0.08436 0.08402 RFO step: Lambda0=4.655081753D-05 Lambda=-1.79115502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10167175 RMS(Int)= 0.00468539 Iteration 2 RMS(Cart)= 0.00593349 RMS(Int)= 0.00143183 Iteration 3 RMS(Cart)= 0.00001381 RMS(Int)= 0.00143180 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 -0.00198 0.00000 0.00167 0.00081 2.62643 R2 2.63795 0.00196 0.00000 0.00263 0.00199 2.63993 R3 2.07967 -0.00002 0.00000 -0.00064 -0.00064 2.07903 R4 4.19099 -0.00082 0.00000 -0.08851 -0.08880 4.10219 R5 2.08156 0.00039 0.00000 0.00059 0.00059 2.08215 R6 2.81311 0.00069 0.00000 0.00486 0.00574 2.81885 R7 2.65152 -0.00994 0.00000 -0.03829 -0.03804 2.61348 R8 4.02664 0.00131 0.00000 0.02271 0.02238 4.04902 R9 2.08534 -0.00069 0.00000 -0.00190 -0.00190 2.08345 R10 2.81951 -0.00010 0.00000 -0.00976 -0.00921 2.81030 R11 2.07952 -0.00028 0.00000 0.00039 0.00039 2.07990 R12 2.06150 0.00022 0.00000 0.00193 0.00193 2.06343 R13 2.66502 -0.00259 0.00000 -0.00742 -0.00973 2.65529 R14 2.81156 -0.00174 0.00000 0.00896 0.00862 2.82018 R15 2.06939 -0.00085 0.00000 -0.00358 -0.00358 2.06580 R16 2.82311 -0.00142 0.00000 -0.01308 -0.01335 2.80976 R17 2.12220 -0.00001 0.00000 -0.00126 -0.00126 2.12094 R18 2.12620 0.00005 0.00000 0.00099 0.00099 2.12719 R19 2.87557 0.00024 0.00000 0.00353 0.00531 2.88088 R20 2.12136 0.00006 0.00000 0.00097 0.00097 2.12232 R21 2.12907 0.00007 0.00000 -0.00178 -0.00178 2.12728 R22 4.30938 -0.00146 0.00000 -0.00271 -0.00236 4.30702 R23 2.66482 -0.00246 0.00000 -0.02046 -0.01988 2.64493 R24 2.30708 -0.00164 0.00000 0.00054 0.00054 2.30762 R25 2.66346 0.00074 0.00000 0.00265 0.00322 2.66668 R26 2.30667 -0.00004 0.00000 -0.00371 -0.00371 2.30296 A1 2.06158 -0.00020 0.00000 0.00157 0.00073 2.06232 A2 2.11012 0.00007 0.00000 -0.00375 -0.00335 2.10677 A3 2.10263 0.00006 0.00000 0.00048 0.00067 2.10330 A4 1.69039 -0.00207 0.00000 -0.06694 -0.06732 1.62307 A5 2.10888 0.00027 0.00000 -0.02627 -0.02706 2.08182 A6 2.10581 -0.00107 0.00000 -0.01106 -0.00977 2.09605 A7 1.69867 0.00025 0.00000 0.00525 0.00510 1.70377 A8 1.62415 0.00224 0.00000 0.07545 0.07238 1.69653 A9 2.01615 0.00070 0.00000 0.03453 0.03415 2.05030 A10 1.71544 -0.00143 0.00000 -0.00559 -0.00609 1.70935 A11 2.08600 -0.00026 0.00000 -0.00957 -0.01057 2.07543 A12 2.09505 0.00009 0.00000 -0.00990 -0.00941 2.08564 A13 1.73201 -0.00022 0.00000 -0.00231 -0.00015 1.73186 A14 1.64188 0.00158 0.00000 0.01508 0.01245 1.65433 A15 2.02071 0.00024 0.00000 0.01678 0.01763 2.03834 A16 2.06154 0.00139 0.00000 0.00647 0.00665 2.06819 A17 2.10548 -0.00063 0.00000 -0.00832 -0.00865 2.09682 A18 2.10370 -0.00075 0.00000 0.00306 0.00299 2.10669 A19 1.50901 -0.00007 0.00000 -0.03950 -0.03803 1.47098 A20 1.84870 0.00066 0.00000 0.02610 0.02034 1.86904 A21 1.76794 -0.00076 0.00000 0.03354 0.03680 1.80474 A22 2.21529 0.00006 0.00000 -0.02310 -0.02290 2.19239 A23 2.11092 -0.00021 0.00000 0.01908 0.01923 2.13015 A24 1.86964 0.00019 0.00000 -0.00180 -0.00201 1.86763 A25 1.90112 -0.00028 0.00000 -0.01761 -0.02295 1.87817 A26 1.57026 0.00031 0.00000 0.07080 0.07300 1.64326 A27 1.73582 -0.00046 0.00000 -0.04503 -0.04234 1.69348 A28 2.18995 -0.00013 0.00000 -0.02736 -0.02753 2.16243 A29 1.86407 0.00058 0.00000 0.00497 0.00479 1.86886 A30 2.09770 -0.00029 0.00000 0.01387 0.01438 2.11208 A31 1.91715 0.00027 0.00000 0.00760 0.00792 1.92507 A32 1.88333 -0.00052 0.00000 -0.00883 -0.00827 1.87506 A33 1.97587 0.00063 0.00000 0.00316 0.00170 1.97757 A34 1.85721 0.00004 0.00000 0.00174 0.00154 1.85875 A35 1.91407 -0.00046 0.00000 -0.00072 -0.00088 1.91319 A36 1.91223 0.00000 0.00000 -0.00318 -0.00220 1.91003 A37 1.98762 -0.00118 0.00000 -0.00234 -0.00331 1.98431 A38 1.91864 0.00064 0.00000 -0.00121 -0.00080 1.91784 A39 1.87306 0.00033 0.00000 0.00587 0.00596 1.87901 A40 1.92154 -0.00006 0.00000 -0.01036 -0.01089 1.91065 A41 1.90185 0.00057 0.00000 0.00883 0.00991 1.91176 A42 1.85581 -0.00023 0.00000 -0.00003 -0.00014 1.85567 A43 1.27376 -0.00057 0.00000 0.00200 0.00101 1.27478 A44 1.90213 -0.00011 0.00000 0.00113 0.00024 1.90238 A45 2.34621 0.00077 0.00000 0.01434 0.01482 2.36103 A46 2.66143 -0.00016 0.00000 -0.01544 -0.01499 2.64644 A47 2.03441 -0.00064 0.00000 -0.01483 -0.01466 2.01974 A48 1.27544 -0.00018 0.00000 -0.00358 -0.00453 1.27091 A49 1.90392 -0.00059 0.00000 -0.00997 -0.01085 1.89306 A50 2.35447 -0.00009 0.00000 0.00436 0.00467 2.35914 A51 2.65045 0.00029 0.00000 -0.00204 -0.00144 2.64901 A52 2.02424 0.00068 0.00000 0.00481 0.00506 2.02930 D1 -1.15024 -0.00045 0.00000 -0.03992 -0.03635 -1.18659 D2 -2.94418 0.00051 0.00000 0.00340 0.00423 -2.93995 D3 0.55461 0.00070 0.00000 0.00575 0.00597 0.56058 D4 1.84950 -0.00095 0.00000 -0.05343 -0.05104 1.79846 D5 0.05556 0.00000 0.00000 -0.01011 -0.01046 0.04510 D6 -2.72884 0.00020 0.00000 -0.00777 -0.00873 -2.73756 D7 0.03171 -0.00032 0.00000 -0.01152 -0.01147 0.02024 D8 3.00516 -0.00034 0.00000 -0.00309 -0.00438 3.00078 D9 -2.96866 0.00018 0.00000 0.00230 0.00354 -2.96513 D10 0.00479 0.00016 0.00000 0.01073 0.01062 0.01541 D11 -3.05869 -0.00044 0.00000 0.12448 0.12396 -2.93472 D12 0.99977 -0.00057 0.00000 0.15737 0.15734 1.15711 D13 -0.94916 -0.00070 0.00000 0.13781 0.13720 -0.81196 D14 -0.92234 -0.00057 0.00000 0.08322 0.08329 -0.83906 D15 3.13612 -0.00071 0.00000 0.11611 0.11666 -3.03041 D16 1.18718 -0.00084 0.00000 0.09655 0.09652 1.28371 D17 1.10606 0.00055 0.00000 0.13173 0.13325 1.23931 D18 -1.11866 0.00041 0.00000 0.16463 0.16662 -0.95204 D19 -3.06759 0.00028 0.00000 0.14507 0.14648 -2.92111 D20 -0.55055 0.00001 0.00000 0.02941 0.02907 -0.52148 D21 -2.71603 0.00045 0.00000 0.04574 0.04639 -2.66964 D22 1.55591 0.00022 0.00000 0.04318 0.04369 1.59960 D23 1.19162 -0.00122 0.00000 -0.00476 -0.00778 1.18384 D24 -0.97387 -0.00077 0.00000 0.01156 0.00954 -0.96432 D25 -2.98511 -0.00101 0.00000 0.00900 0.00685 -2.97826 D26 2.93020 0.00025 0.00000 0.04298 0.04251 2.97271 D27 0.76472 0.00070 0.00000 0.05930 0.05983 0.82455 D28 -1.24653 0.00046 0.00000 0.05674 0.05714 -1.18939 D29 1.13859 0.00087 0.00000 -0.00529 -0.00887 1.12972 D30 -1.83504 0.00088 0.00000 -0.01257 -0.01483 -1.84988 D31 2.98162 -0.00038 0.00000 -0.01453 -0.01602 2.96561 D32 0.00799 -0.00037 0.00000 -0.02180 -0.02198 -0.01399 D33 -0.60013 -0.00015 0.00000 -0.01725 -0.01755 -0.61767 D34 2.70942 -0.00013 0.00000 -0.02453 -0.02351 2.68591 D35 -1.00100 -0.00072 0.00000 0.14122 0.13934 -0.86166 D36 3.05111 -0.00064 0.00000 0.14501 0.14391 -3.08817 D37 0.94549 -0.00037 0.00000 0.12162 0.12078 1.06626 D38 -3.12821 0.00002 0.00000 0.15348 0.15215 -2.97606 D39 0.92391 0.00009 0.00000 0.15727 0.15671 1.08062 D40 -1.18172 0.00037 0.00000 0.13387 0.13358 -1.04813 D41 1.11372 -0.00054 0.00000 0.13334 0.13127 1.24499 D42 -1.11735 -0.00046 0.00000 0.13713 0.13583 -0.98151 D43 3.06021 -0.00018 0.00000 0.11373 0.11270 -3.11027 D44 2.70117 0.00029 0.00000 0.05528 0.05446 2.75562 D45 -1.56423 0.00020 0.00000 0.05648 0.05586 -1.50837 D46 0.55508 0.00025 0.00000 0.04831 0.04842 0.60350 D47 0.92074 0.00100 0.00000 0.05463 0.05598 0.97672 D48 2.93853 0.00090 0.00000 0.05583 0.05739 2.99592 D49 -1.22535 0.00095 0.00000 0.04766 0.04995 -1.17540 D50 -0.86480 0.00040 0.00000 0.04655 0.04630 -0.81850 D51 1.15299 0.00030 0.00000 0.04776 0.04770 1.20069 D52 -3.01089 0.00035 0.00000 0.03959 0.04027 -2.97062 D53 0.00647 -0.00026 0.00000 -0.17171 -0.17224 -0.16577 D54 1.82340 -0.00013 0.00000 -0.10598 -0.10864 1.71476 D55 -1.85329 0.00013 0.00000 -0.11542 -0.11725 -1.97054 D56 -1.69882 -0.00072 0.00000 -0.13176 -0.12985 -1.82866 D57 0.11811 -0.00059 0.00000 -0.06603 -0.06625 0.05187 D58 2.72461 -0.00033 0.00000 -0.07547 -0.07485 2.64976 D59 1.88302 -0.00075 0.00000 -0.12412 -0.12295 1.76007 D60 -2.58324 -0.00063 0.00000 -0.05838 -0.05935 -2.64258 D61 0.02326 -0.00037 0.00000 -0.06783 -0.06795 -0.04469 D62 1.91768 0.00073 0.00000 0.08615 0.08159 1.99927 D63 1.89369 0.00089 0.00000 0.09963 0.09669 1.99039 D64 -1.28655 0.00094 0.00000 0.07196 0.06828 -1.21826 D65 -2.74835 0.00014 0.00000 0.06401 0.06356 -2.68479 D66 -2.77234 0.00029 0.00000 0.07749 0.07867 -2.69367 D67 0.33061 0.00035 0.00000 0.04982 0.05025 0.38086 D68 -0.01525 0.00025 0.00000 0.04452 0.04441 0.02917 D69 -0.03923 0.00040 0.00000 0.05800 0.05952 0.02029 D70 3.06372 0.00046 0.00000 0.03033 0.03111 3.09482 D71 -1.99070 0.00055 0.00000 0.07982 0.08432 -1.90638 D72 -1.97569 0.00058 0.00000 0.09275 0.09541 -1.88028 D73 1.19997 0.00005 0.00000 0.06846 0.07165 1.27162 D74 -0.01517 0.00025 0.00000 0.04416 0.04442 0.02925 D75 -0.00015 0.00027 0.00000 0.05710 0.05551 0.05535 D76 -3.10768 -0.00026 0.00000 0.03281 0.03175 -3.07593 D77 2.62529 0.00053 0.00000 0.02034 0.02080 2.64609 D78 2.64030 0.00055 0.00000 0.03327 0.03189 2.67219 D79 -0.46723 0.00002 0.00000 0.00899 0.00813 -0.45910 D80 0.00326 0.00038 0.00000 -0.04767 -0.04794 -0.04468 D81 2.16718 0.00030 0.00000 -0.05908 -0.05976 2.10741 D82 -2.08701 0.00032 0.00000 -0.05985 -0.06042 -2.14743 D83 -2.14453 -0.00008 0.00000 -0.05922 -0.05879 -2.20332 D84 0.01939 -0.00015 0.00000 -0.07063 -0.07061 -0.05122 D85 2.04839 -0.00014 0.00000 -0.07140 -0.07127 1.97712 D86 2.10622 0.00014 0.00000 -0.05907 -0.05888 2.04735 D87 -2.01304 0.00007 0.00000 -0.07048 -0.07070 -2.08375 D88 0.01596 0.00008 0.00000 -0.07126 -0.07136 -0.05540 D89 0.01439 -0.00024 0.00000 -0.04198 -0.04194 -0.02756 D90 -3.03307 -0.00050 0.00000 -0.02138 -0.02273 -3.05580 D91 3.08006 0.00062 0.00000 -0.02108 -0.01996 3.06010 D92 0.03261 0.00036 0.00000 -0.00048 -0.00075 0.03186 Item Value Threshold Converged? Maximum Force 0.009942 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.582880 0.001800 NO RMS Displacement 0.101029 0.001200 NO Predicted change in Energy=-1.407294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134490 0.142197 -0.768108 2 6 0 -2.085139 -0.134233 0.100298 3 6 0 -2.710832 2.461365 -0.380907 4 6 0 -3.460989 1.480043 -1.002953 5 1 0 -3.594140 -0.658302 -1.366696 6 1 0 -4.193716 1.741624 -1.781471 7 6 0 -0.598647 0.682890 -1.254307 8 1 0 0.117486 0.208321 -0.580344 9 6 0 -0.841556 2.063564 -1.349676 10 1 0 -0.294742 2.819588 -0.780065 11 1 0 -2.848460 3.511644 -0.686694 12 1 0 -1.685908 -1.159788 0.153871 13 6 0 -2.191425 2.225714 0.992518 14 1 0 -1.309568 2.889923 1.194573 15 1 0 -2.996936 2.535091 1.715394 16 6 0 -1.808073 0.773095 1.251415 17 1 0 -0.721420 0.716521 1.529453 18 1 0 -2.382211 0.384596 2.138351 19 6 0 -1.296234 2.331939 -2.739638 20 6 0 -0.964000 0.083405 -2.571243 21 8 0 -1.390154 1.118389 -3.430627 22 8 0 -0.918593 -1.034493 -3.054366 23 8 0 -1.582614 3.330694 -3.381241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389849 0.000000 3 C 2.389132 2.712965 0.000000 4 C 1.396992 2.390819 1.382992 0.000000 5 H 1.100174 2.168825 3.388854 2.173145 0.000000 6 H 2.169570 3.392048 2.162995 1.100638 2.508222 7 C 2.638037 2.170784 2.896053 2.981884 3.283962 8 H 3.258064 2.330702 3.621514 3.821173 3.891729 9 C 3.047527 2.911913 2.142650 2.705945 3.871119 10 H 3.902914 3.564494 2.474903 3.445168 4.829688 11 H 3.382546 3.807156 1.102513 2.145370 4.290325 12 H 2.154901 1.101825 3.801210 3.384946 2.490975 13 C 2.886212 2.525213 1.487148 2.479863 3.981337 14 H 3.838288 3.308242 2.151590 3.383119 4.936524 15 H 3.451471 3.250416 2.117019 2.952606 4.478135 16 C 2.497175 1.491670 2.515890 2.883415 3.477561 17 H 3.381057 2.150813 3.263696 3.808055 4.304688 18 H 3.012006 2.123934 3.281405 3.497364 3.852500 19 C 3.472908 3.843125 2.753444 2.903096 4.013338 20 C 2.822372 2.905417 3.674736 3.262681 2.986419 21 O 3.329364 3.810445 3.584489 3.211347 3.503426 22 O 3.394374 3.481839 4.751897 4.122495 3.185639 23 O 4.404918 4.937547 3.321237 3.550980 4.900686 6 7 8 9 10 6 H 0.000000 7 C 3.784619 0.000000 8 H 4.730770 1.091920 0.000000 9 C 3.395153 1.405120 2.225660 0.000000 10 H 4.167351 2.209693 2.651138 1.093177 0.000000 11 H 2.478148 3.658646 4.440731 2.562058 2.647478 12 H 4.295677 2.561360 2.379711 3.655623 4.317755 13 C 3.455217 3.156813 3.445989 2.708193 2.663107 14 H 4.300434 3.372449 3.518210 2.715715 2.221264 15 H 3.780203 4.242825 4.514853 3.776593 3.689188 16 C 3.978408 2.783791 2.717000 3.060252 3.256565 17 H 4.906108 2.786669 2.326644 3.180934 3.152589 18 H 4.526376 3.844503 3.697412 4.166399 4.336342 19 C 3.108368 2.326413 3.342291 1.486860 2.254045 20 C 3.715440 1.492376 2.269118 2.329860 3.338102 21 O 3.311811 2.356376 3.350420 2.350462 3.334589 22 O 4.478115 2.508382 2.956152 3.536928 4.518360 23 O 3.449965 3.535945 4.525989 2.506400 2.947196 11 12 13 14 15 11 H 0.000000 12 H 4.886752 0.000000 13 C 2.214738 3.524273 0.000000 14 H 2.508764 4.198196 1.122351 0.000000 15 H 2.597254 4.220105 1.125661 1.801214 0.000000 16 C 3.512595 2.226109 1.524496 2.175477 2.175616 17 H 4.153110 2.518532 2.174138 2.276343 2.918860 18 H 4.239894 2.609237 2.176936 2.884084 2.276271 19 C 2.831199 4.551526 3.839484 3.973606 4.772942 20 C 4.342296 3.081059 4.335488 4.709281 5.340305 21 O 3.922179 4.257485 4.629515 4.953514 5.574076 22 O 5.477008 3.301099 5.350357 5.797187 6.309679 23 O 2.982565 5.715953 4.552077 4.605096 5.348737 16 17 18 19 20 16 C 0.000000 17 H 1.123086 0.000000 18 H 1.125709 1.799766 0.000000 19 C 4.315145 4.600557 5.363419 0.000000 20 C 3.975028 4.156368 4.927709 2.279175 0.000000 21 O 4.713321 5.021065 5.704046 1.399639 1.411148 22 O 4.753766 4.910838 5.578557 3.402136 1.218674 23 O 5.296569 5.629429 6.307515 1.221139 3.403478 21 22 23 21 O 0.000000 22 O 2.235809 0.000000 23 O 2.221210 4.427485 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 0.883924 -0.876218 1.326256 2 6 0 1.418125 -1.365826 0.140257 3 6 0 1.193013 1.321051 0.440579 4 6 0 0.781665 0.508377 1.481262 5 1 0 0.418365 -1.555797 2.055509 6 1 0 0.245044 0.929631 2.344967 7 6 0 -0.277477 -0.690707 -1.035094 8 1 0 0.158297 -1.312394 -1.819884 9 6 0 -0.268141 0.714043 -1.004245 10 1 0 0.144212 1.338640 -1.801038 11 1 0 0.963052 2.398492 0.482676 12 1 0 1.333559 -2.440957 -0.085488 13 6 0 2.360880 0.916785 -0.386625 14 1 0 2.324692 1.425596 -1.386362 15 1 0 3.287020 1.293561 0.130498 16 6 0 2.467611 -0.591193 -0.583347 17 1 0 2.429936 -0.829238 -1.680268 18 1 0 3.469948 -0.948691 -0.216279 19 6 0 -1.469161 1.141989 -0.239285 20 6 0 -1.454129 -1.137128 -0.232980 21 8 0 -2.135383 0.006388 0.235635 22 8 0 -1.957390 -2.213519 0.037716 23 8 0 -1.981225 2.213898 0.043523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2692688 0.8583726 0.6496153 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 469.1302389111 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) = -0.495022142067E-01 A.U. after 16 cycles Convg = 0.2809D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003936111 -0.000607070 0.000304235 2 6 -0.000814854 -0.000161902 -0.000496877 3 6 0.003144999 0.009992189 0.004509314 4 6 -0.008954644 -0.007922626 -0.006617222 5 1 -0.000260129 -0.000090713 -0.000483629 6 1 0.000139669 -0.000219997 -0.001006016 7 6 -0.000560449 -0.004653553 0.003228371 8 1 0.002549659 -0.001129458 -0.002225462 9 6 0.004067100 0.002898656 -0.001484370 10 1 -0.003555776 0.002336596 0.000904038 11 1 0.002105887 0.001369585 0.000572632 12 1 0.000401258 0.000052462 0.002456119 13 6 0.002444843 -0.001209169 0.002822632 14 1 -0.000148202 0.000378723 0.000176719 15 1 -0.000020587 -0.000437819 0.000409954 16 6 0.002280846 -0.001025603 -0.001496788 17 1 0.000053882 -0.000496332 -0.000346009 18 1 -0.000451429 0.000330363 -0.000511293 19 6 -0.001260447 0.005783843 0.000681373 20 6 0.005355689 0.004762871 0.002364128 21 8 -0.000599611 -0.009287762 -0.004761401 22 8 -0.001754440 -0.002620234 -0.000197349 23 8 -0.000227154 0.001956950 0.001196900 ------------------------------------------------------------------- Cartesian Forces: Max 0.009992189 RMS 0.003142897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013290199 RMS 0.001641430 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 30 31 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 0 0 0 0 0 Eigenvalues --- -0.12533 0.00076 0.00149 0.00667 0.00982 Eigenvalues --- 0.01201 0.01375 0.01508 0.01653 0.01794 Eigenvalues --- 0.02166 0.02372 0.02670 0.03083 0.03171 Eigenvalues --- 0.03285 0.03562 0.03633 0.03724 0.04154 Eigenvalues --- 0.04364 0.04534 0.04771 0.05084 0.05725 Eigenvalues --- 0.05884 0.06795 0.07041 0.07374 0.07530 Eigenvalues --- 0.08226 0.08937 0.09447 0.09601 0.09846 Eigenvalues --- 0.10655 0.12158 0.14722 0.16848 0.22658 Eigenvalues --- 0.26573 0.28087 0.31952 0.34158 0.34869 Eigenvalues --- 0.36255 0.37704 0.39556 0.39734 0.39842 Eigenvalues --- 0.40050 0.40142 0.40210 0.40619 0.41929 Eigenvalues --- 0.44369 0.45493 0.46610 0.49590 0.57172 Eigenvalues --- 0.59969 1.10805 1.14326 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.62191 0.60966 -0.19792 -0.14475 0.13428 R1 D58 D66 D67 D65 1 -0.12021 0.09942 -0.09852 -0.08270 -0.08146 RFO step: Lambda0=2.312644694D-05 Lambda=-3.26104856D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05078353 RMS(Int)= 0.00123908 Iteration 2 RMS(Cart)= 0.00142511 RMS(Int)= 0.00049383 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00049383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 0.00448 0.00000 0.00696 0.00679 2.63323 R2 2.63993 0.00067 0.00000 0.00342 0.00333 2.64326 R3 2.07903 0.00044 0.00000 0.00074 0.00074 2.07976 R4 4.10219 0.00275 0.00000 -0.00167 -0.00167 4.10052 R5 2.08215 0.00022 0.00000 0.00050 0.00050 2.08265 R6 2.81885 -0.00079 0.00000 -0.00293 -0.00284 2.81600 R7 2.61348 0.01329 0.00000 0.01577 0.01585 2.62932 R8 4.04902 0.00068 0.00000 0.06132 0.06115 4.11017 R9 2.08345 0.00088 0.00000 -0.00073 -0.00073 2.08272 R10 2.81030 0.00311 0.00000 0.00559 0.00580 2.81610 R11 2.07990 0.00057 0.00000 -0.00029 -0.00029 2.07961 R12 2.06343 0.00079 0.00000 0.00168 0.00168 2.06511 R13 2.65529 0.00447 0.00000 0.01188 0.01147 2.66676 R14 2.82018 -0.00224 0.00000 -0.00238 -0.00251 2.81768 R15 2.06580 0.00031 0.00000 -0.00102 -0.00102 2.06479 R16 2.80976 0.00136 0.00000 0.00156 0.00163 2.81138 R17 2.12094 0.00014 0.00000 -0.00068 -0.00068 2.12025 R18 2.12719 0.00016 0.00000 0.00129 0.00129 2.12848 R19 2.88088 0.00049 0.00000 -0.00401 -0.00364 2.87724 R20 2.12232 -0.00001 0.00000 -0.00084 -0.00084 2.12149 R21 2.12728 -0.00029 0.00000 0.00053 0.00053 2.12781 R22 4.30702 0.00214 0.00000 0.01029 0.01028 4.31730 R23 2.64493 0.00843 0.00000 0.02131 0.02145 2.66638 R24 2.30762 0.00102 0.00000 -0.00169 -0.00169 2.30593 R25 2.66668 -0.00059 0.00000 -0.00289 -0.00283 2.66385 R26 2.30296 0.00242 0.00000 0.00230 0.00230 2.30526 A1 2.06232 0.00017 0.00000 0.00139 0.00109 2.06340 A2 2.10677 0.00018 0.00000 0.00090 0.00104 2.10781 A3 2.10330 -0.00037 0.00000 -0.00349 -0.00341 2.09990 A4 1.62307 0.00281 0.00000 0.05198 0.05180 1.67487 A5 2.08182 0.00018 0.00000 0.01790 0.01701 2.09883 A6 2.09605 0.00096 0.00000 0.00056 0.00095 2.09700 A7 1.70377 0.00052 0.00000 0.00995 0.00954 1.71331 A8 1.69653 -0.00279 0.00000 -0.03568 -0.03654 1.65998 A9 2.05030 -0.00133 0.00000 -0.02751 -0.02736 2.02294 A10 1.70935 0.00151 0.00000 -0.01084 -0.01129 1.69806 A11 2.07543 0.00031 0.00000 0.01750 0.01702 2.09245 A12 2.08564 -0.00041 0.00000 0.00012 0.00021 2.08585 A13 1.73186 -0.00036 0.00000 -0.02370 -0.02291 1.70894 A14 1.65433 -0.00204 0.00000 -0.00077 -0.00125 1.65308 A15 2.03834 0.00046 0.00000 -0.00260 -0.00276 2.03558 A16 2.06819 -0.00188 0.00000 -0.00338 -0.00342 2.06477 A17 2.09682 0.00055 0.00000 0.00107 0.00101 2.09784 A18 2.10669 0.00128 0.00000 0.00164 0.00167 2.10836 A19 1.47098 0.00104 0.00000 0.06113 0.06098 1.53196 A20 1.86904 -0.00058 0.00000 0.00261 0.00068 1.86973 A21 1.80474 0.00012 0.00000 -0.03525 -0.03445 1.77028 A22 2.19239 0.00066 0.00000 0.02188 0.02069 2.21308 A23 2.13015 -0.00129 0.00000 -0.03560 -0.03506 2.09509 A24 1.86763 0.00028 0.00000 -0.00303 -0.00299 1.86464 A25 1.87817 0.00065 0.00000 0.00388 0.00242 1.88059 A26 1.64326 -0.00213 0.00000 -0.08337 -0.08228 1.56098 A27 1.69348 0.00089 0.00000 0.01480 0.01562 1.70910 A28 2.16243 0.00123 0.00000 0.03545 0.03432 2.19675 A29 1.86886 -0.00105 0.00000 0.00348 0.00324 1.87210 A30 2.11208 0.00029 0.00000 0.00074 -0.00072 2.11136 A31 1.92507 0.00002 0.00000 -0.00028 -0.00028 1.92479 A32 1.87506 0.00071 0.00000 -0.00222 -0.00213 1.87293 A33 1.97757 -0.00080 0.00000 0.00242 0.00222 1.97979 A34 1.85875 -0.00018 0.00000 -0.00052 -0.00053 1.85822 A35 1.91319 0.00063 0.00000 0.00757 0.00746 1.92065 A36 1.91003 -0.00036 0.00000 -0.00751 -0.00728 1.90276 A37 1.98431 0.00224 0.00000 0.00195 0.00166 1.98597 A38 1.91784 -0.00098 0.00000 -0.00003 0.00007 1.91791 A39 1.87901 -0.00078 0.00000 -0.00309 -0.00309 1.87593 A40 1.91065 -0.00013 0.00000 0.00917 0.00899 1.91964 A41 1.91176 -0.00103 0.00000 -0.01049 -0.01016 1.90160 A42 1.85567 0.00057 0.00000 0.00219 0.00218 1.85785 A43 1.27478 0.00000 0.00000 -0.00235 -0.00250 1.27228 A44 1.90238 0.00013 0.00000 -0.00402 -0.00411 1.89827 A45 2.36103 -0.00158 0.00000 -0.00551 -0.00558 2.35545 A46 2.64644 0.00159 0.00000 0.00683 0.00676 2.65320 A47 2.01974 0.00145 0.00000 0.00935 0.00929 2.02904 A48 1.27091 0.00078 0.00000 0.00342 0.00319 1.27410 A49 1.89306 0.00335 0.00000 0.00806 0.00784 1.90090 A50 2.35914 -0.00153 0.00000 -0.01060 -0.01051 2.34863 A51 2.64901 0.00082 0.00000 0.00662 0.00678 2.65579 A52 2.02930 -0.00178 0.00000 0.00277 0.00290 2.03220 D1 -1.18659 0.00126 0.00000 0.02368 0.02480 -1.16179 D2 -2.93995 -0.00100 0.00000 -0.02077 -0.02087 -2.96081 D3 0.56058 -0.00016 0.00000 0.01324 0.01341 0.57398 D4 1.79846 0.00101 0.00000 0.01470 0.01551 1.81396 D5 0.04510 -0.00124 0.00000 -0.02975 -0.03016 0.01494 D6 -2.73756 -0.00041 0.00000 0.00426 0.00412 -2.73345 D7 0.02024 -0.00029 0.00000 -0.02607 -0.02600 -0.00576 D8 3.00078 -0.00049 0.00000 -0.03056 -0.03091 2.96987 D9 -2.96513 -0.00010 0.00000 -0.01751 -0.01717 -2.98230 D10 0.01541 -0.00030 0.00000 -0.02201 -0.02208 -0.00667 D11 -2.93472 0.00073 0.00000 -0.04621 -0.04643 -2.98115 D12 1.15711 -0.00022 0.00000 -0.08817 -0.08867 1.06845 D13 -0.81196 -0.00036 0.00000 -0.07051 -0.07103 -0.88299 D14 -0.83906 0.00151 0.00000 -0.01700 -0.01653 -0.85558 D15 -3.03041 0.00056 0.00000 -0.05896 -0.05876 -3.08917 D16 1.28371 0.00041 0.00000 -0.04130 -0.04113 1.24258 D17 1.23931 -0.00037 0.00000 -0.05119 -0.05065 1.18866 D18 -0.95204 -0.00132 0.00000 -0.09316 -0.09289 -1.04492 D19 -2.92111 -0.00147 0.00000 -0.07549 -0.07525 -2.99636 D20 -0.52148 -0.00039 0.00000 0.00697 0.00690 -0.51459 D21 -2.66964 -0.00109 0.00000 -0.00639 -0.00615 -2.67579 D22 1.59960 -0.00082 0.00000 -0.00727 -0.00706 1.59254 D23 1.18384 0.00143 0.00000 0.04664 0.04579 1.22963 D24 -0.96432 0.00073 0.00000 0.03328 0.03275 -0.93157 D25 -2.97826 0.00101 0.00000 0.03240 0.03183 -2.94643 D26 2.97271 0.00014 0.00000 0.03137 0.03108 3.00379 D27 0.82455 -0.00056 0.00000 0.01802 0.01804 0.84259 D28 -1.18939 -0.00029 0.00000 0.01714 0.01712 -1.17227 D29 1.12972 -0.00074 0.00000 0.01324 0.01235 1.14207 D30 -1.84988 -0.00047 0.00000 0.01782 0.01736 -1.83252 D31 2.96561 -0.00015 0.00000 -0.01618 -0.01689 2.94872 D32 -0.01399 0.00012 0.00000 -0.01160 -0.01188 -0.02587 D33 -0.61767 0.00085 0.00000 0.02061 0.02051 -0.59716 D34 2.68591 0.00112 0.00000 0.02520 0.02552 2.71144 D35 -0.86166 -0.00016 0.00000 -0.07817 -0.07813 -0.93980 D36 -3.08817 -0.00075 0.00000 -0.08048 -0.08106 3.11395 D37 1.06626 -0.00078 0.00000 -0.06775 -0.06790 0.99836 D38 -2.97606 -0.00081 0.00000 -0.08732 -0.08725 -3.06331 D39 1.08062 -0.00140 0.00000 -0.08963 -0.09018 0.99044 D40 -1.04813 -0.00143 0.00000 -0.07690 -0.07701 -1.12515 D41 1.24499 -0.00074 0.00000 -0.08016 -0.08016 1.16483 D42 -0.98151 -0.00134 0.00000 -0.08247 -0.08309 -1.06460 D43 -3.11027 -0.00137 0.00000 -0.06974 -0.06992 3.10299 D44 2.75562 -0.00015 0.00000 0.01372 0.01347 2.76909 D45 -1.50837 0.00004 0.00000 0.01172 0.01150 -1.49687 D46 0.60350 -0.00042 0.00000 0.00227 0.00228 0.60578 D47 0.97672 -0.00062 0.00000 0.02681 0.02734 1.00406 D48 2.99592 -0.00042 0.00000 0.02481 0.02536 3.02128 D49 -1.17540 -0.00089 0.00000 0.01536 0.01615 -1.15925 D50 -0.81850 0.00079 0.00000 0.05472 0.05456 -0.76394 D51 1.20069 0.00099 0.00000 0.05271 0.05259 1.25328 D52 -2.97062 0.00052 0.00000 0.04327 0.04337 -2.92725 D53 -0.16577 0.00116 0.00000 0.09325 0.09334 -0.07243 D54 1.71476 -0.00047 0.00000 0.00546 0.00408 1.71884 D55 -1.97054 0.00033 0.00000 0.07377 0.07354 -1.89700 D56 -1.82866 0.00001 0.00000 0.00447 0.00466 -1.82400 D57 0.05187 -0.00162 0.00000 -0.08331 -0.08460 -0.03273 D58 2.64976 -0.00082 0.00000 -0.01501 -0.01515 2.63461 D59 1.76007 0.00117 0.00000 0.05304 0.05338 1.81346 D60 -2.64258 -0.00046 0.00000 -0.03474 -0.03588 -2.67846 D61 -0.04469 0.00033 0.00000 0.03356 0.03358 -0.01111 D62 1.99927 -0.00070 0.00000 -0.03552 -0.03675 1.96252 D63 1.99039 -0.00078 0.00000 -0.04478 -0.04562 1.94477 D64 -1.21826 0.00004 0.00000 -0.03970 -0.04058 -1.25885 D65 -2.68479 0.00030 0.00000 0.00685 0.00614 -2.67866 D66 -2.69367 0.00022 0.00000 -0.00241 -0.00274 -2.69641 D67 0.38086 0.00105 0.00000 0.00267 0.00230 0.38316 D68 0.02917 -0.00021 0.00000 -0.02201 -0.02194 0.00723 D69 0.02029 -0.00029 0.00000 -0.03127 -0.03081 -0.01053 D70 3.09482 0.00053 0.00000 -0.02619 -0.02577 3.06905 D71 -1.90638 -0.00103 0.00000 -0.03261 -0.03141 -1.93779 D72 -1.88028 -0.00109 0.00000 -0.03625 -0.03554 -1.91582 D73 1.27162 -0.00123 0.00000 -0.01281 -0.01199 1.25964 D74 0.02925 -0.00026 0.00000 -0.02201 -0.02199 0.00726 D75 0.05535 -0.00032 0.00000 -0.02565 -0.02612 0.02923 D76 -3.07593 -0.00046 0.00000 -0.00221 -0.00256 -3.07850 D77 2.64609 0.00088 0.00000 0.05694 0.05647 2.70256 D78 2.67219 0.00082 0.00000 0.05330 0.05234 2.72453 D79 -0.45910 0.00068 0.00000 0.07673 0.07589 -0.38320 D80 -0.04468 -0.00032 0.00000 -0.01399 -0.01405 -0.05873 D81 2.10741 -0.00010 0.00000 -0.00570 -0.00588 2.10153 D82 -2.14743 -0.00008 0.00000 -0.00381 -0.00398 -2.15140 D83 -2.20332 -0.00026 0.00000 -0.02108 -0.02098 -2.22429 D84 -0.05122 -0.00004 0.00000 -0.01279 -0.01281 -0.06403 D85 1.97712 -0.00002 0.00000 -0.01089 -0.01090 1.96622 D86 2.04735 -0.00020 0.00000 -0.02048 -0.02039 2.02696 D87 -2.08375 0.00002 0.00000 -0.01218 -0.01222 -2.09596 D88 -0.05540 0.00005 0.00000 -0.01029 -0.01031 -0.06571 D89 -0.02756 0.00017 0.00000 0.02064 0.02069 -0.00686 D90 -3.05580 -0.00060 0.00000 0.02951 0.02924 -3.02657 D91 3.06010 0.00023 0.00000 -0.00967 -0.00963 3.05047 D92 0.03186 -0.00054 0.00000 -0.00081 -0.00109 0.03077 Item Value Threshold Converged? Maximum Force 0.013290 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.248721 0.001800 NO RMS Displacement 0.050921 0.001200 NO Predicted change in Energy=-1.935219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179691 0.180766 -0.782474 2 6 0 -2.110639 -0.125645 0.057123 3 6 0 -2.720143 2.491295 -0.348653 4 6 0 -3.490105 1.528242 -0.993337 5 1 0 -3.663829 -0.601875 -1.386067 6 1 0 -4.216364 1.814113 -1.769150 7 6 0 -0.570470 0.702473 -1.227623 8 1 0 0.168504 0.250297 -0.561525 9 6 0 -0.846780 2.078606 -1.373768 10 1 0 -0.374330 2.889362 -0.814014 11 1 0 -2.817515 3.552022 -0.631603 12 1 0 -1.728078 -1.157585 0.114962 13 6 0 -2.180150 2.209639 1.011431 14 1 0 -1.300374 2.872235 1.225494 15 1 0 -2.979263 2.490097 1.753998 16 6 0 -1.797987 0.750794 1.221037 17 1 0 -0.707464 0.672600 1.475938 18 1 0 -2.362446 0.348737 2.108500 19 6 0 -1.325031 2.287372 -2.766967 20 6 0 -0.894393 0.056084 -2.531649 21 8 0 -1.367274 1.039463 -3.424098 22 8 0 -0.786976 -1.074648 -2.976660 23 8 0 -1.641565 3.259344 -3.433359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393443 0.000000 3 C 2.395398 2.717448 0.000000 4 C 1.398753 2.396191 1.391377 0.000000 5 H 1.100564 2.173015 3.396244 2.172973 0.000000 6 H 2.171645 3.395881 2.171420 1.100482 2.507796 7 C 2.697846 2.169902 2.931479 3.043198 3.360848 8 H 3.356198 2.391349 3.662195 3.899362 4.011589 9 C 3.064947 2.916078 2.175009 2.726682 3.888560 10 H 3.899684 3.586630 2.424429 3.404829 4.830816 11 H 3.394009 3.807788 1.102127 2.163080 4.305848 12 H 2.168814 1.102089 3.809654 3.398048 2.511779 13 C 2.886781 2.523705 1.490218 2.489855 3.981697 14 H 3.848087 3.317966 2.153786 3.394768 4.947283 15 H 3.436113 3.236665 2.118558 2.955330 4.459701 16 C 2.499619 1.490165 2.518659 2.893292 3.479666 17 H 3.384410 2.149216 3.269198 3.817398 4.307604 18 H 3.008960 2.120517 3.279650 3.504888 3.848281 19 C 3.437407 3.796750 2.799315 2.899929 3.965427 20 C 2.880581 2.866011 3.745543 3.357286 3.068394 21 O 3.316684 3.745526 3.660114 3.264033 3.481627 22 O 3.480747 3.443332 4.833168 4.244468 3.321112 23 O 4.344038 4.884839 3.356880 3.516749 4.815596 6 7 8 9 10 6 H 0.000000 7 C 3.849875 0.000000 8 H 4.809464 1.092809 0.000000 9 C 3.402996 1.411187 2.243491 0.000000 10 H 4.102398 2.234284 2.706119 1.092638 0.000000 11 H 2.504221 3.677551 4.452259 2.570128 2.538020 12 H 4.309575 2.569515 2.456988 3.669596 4.367312 13 C 3.469041 3.142608 3.439388 2.735730 2.656174 14 H 4.311672 3.355356 3.496512 2.755314 2.239965 15 H 3.794727 4.229415 4.504086 3.807851 3.679644 16 C 3.990040 2.739539 2.700947 3.066088 3.277455 17 H 4.913860 2.707194 2.257635 3.180736 3.204511 18 H 4.540982 3.803423 3.680276 4.173234 4.352984 19 C 3.095064 2.334705 3.353251 1.487720 2.253940 20 C 3.835044 1.491050 2.246966 2.330998 3.353834 21 O 3.384708 2.360712 3.343011 2.356817 3.349717 22 O 4.643675 2.502832 2.915699 3.537775 4.534390 23 O 3.389377 3.542613 4.536314 2.503546 2.933213 11 12 13 14 15 11 H 0.000000 12 H 4.891281 0.000000 13 C 2.215353 3.513720 0.000000 14 H 2.492516 4.201864 1.121990 0.000000 15 H 2.616284 4.190166 1.126342 1.801115 0.000000 16 C 3.509785 2.206853 1.522568 2.179025 2.169018 17 H 4.145493 2.498697 2.178774 2.291868 2.922616 18 H 4.239845 2.577911 2.167891 2.876758 2.256448 19 C 2.895967 4.509511 3.874733 4.035147 4.818372 20 C 4.419294 3.028625 4.341012 4.712924 5.351437 21 O 4.026684 4.181165 4.658755 4.998223 5.613870 22 O 5.570320 3.232751 5.350920 5.787881 6.316064 23 O 3.052598 5.666333 4.598708 4.687342 5.412010 16 17 18 19 20 16 C 0.000000 17 H 1.122644 0.000000 18 H 1.125990 1.801107 0.000000 19 C 4.299876 4.581606 5.348338 0.000000 20 C 3.921959 4.059038 4.875635 2.284616 0.000000 21 O 4.673984 4.957851 5.663666 1.410987 1.409651 22 O 4.687755 4.783809 5.510625 3.411254 1.219888 23 O 5.289679 5.627165 6.301072 1.220247 3.410605 21 22 23 21 O 0.000000 22 O 2.237501 0.000000 23 O 2.236783 4.440989 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 0.872141 -0.772532 1.404377 2 6 0 1.341097 -1.372575 0.237453 3 6 0 1.277026 1.341637 0.353526 4 6 0 0.836303 0.624596 1.461472 5 1 0 0.396220 -1.373183 2.194288 6 1 0 0.325995 1.131635 2.294274 7 6 0 -0.293290 -0.712389 -1.028014 8 1 0 0.099496 -1.371331 -1.806312 9 6 0 -0.275874 0.698689 -1.026974 10 1 0 0.163210 1.334031 -1.799893 11 1 0 1.093900 2.426771 0.293258 12 1 0 1.226961 -2.458341 0.086840 13 6 0 2.399864 0.807102 -0.467607 14 1 0 2.380954 1.259834 -1.494027 15 1 0 3.359233 1.147990 0.014109 16 6 0 2.407248 -0.712175 -0.567398 17 1 0 2.324588 -1.026560 -1.641948 18 1 0 3.398278 -1.098163 -0.197632 19 6 0 -1.452499 1.154168 -0.238682 20 6 0 -1.477181 -1.130266 -0.223645 21 8 0 -2.135268 0.021558 0.253157 22 8 0 -1.995305 -2.201742 0.043966 23 8 0 -1.941658 2.238907 0.031628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559737 0.8549567 0.6488881 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 468.3084803427 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) = -0.511958466103E-01 A.U. after 15 cycles Convg = 0.4961D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002014968 -0.000846507 0.001927485 2 6 -0.003209038 0.000308849 -0.001000404 3 6 -0.001611492 0.000043477 0.001152277 4 6 0.000141064 0.000128461 -0.000434740 5 1 0.000152470 0.000062061 -0.000079531 6 1 0.000118945 0.000010785 -0.000298469 7 6 -0.001550828 0.005018667 -0.001920565 8 1 -0.000174261 0.000810998 0.000501935 9 6 0.001824133 -0.005376656 0.000618930 10 1 -0.000757071 0.000130456 -0.000036485 11 1 0.000460108 0.000152354 0.000259096 12 1 -0.000183117 -0.000136006 -0.000513176 13 6 0.000409501 0.000157723 -0.000474187 14 1 0.000156987 -0.000054095 -0.000096446 15 1 0.000054216 0.000167151 0.000029982 16 6 0.000551033 -0.000100494 0.000123911 17 1 0.000036825 0.000117373 0.000024935 18 1 -0.000005410 -0.000135363 0.000065359 19 6 0.001929088 -0.003100543 0.000262793 20 6 0.002962105 0.003954578 0.000085042 21 8 -0.000248564 -0.000236716 -0.000257539 22 8 -0.001984952 -0.000986832 -0.000157991 23 8 -0.001086709 -0.000089721 0.000217788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005376656 RMS 0.001400104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004505307 RMS 0.000544413 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 27 31 32 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 0 0 0 0 0 0 Eigenvalues --- -0.12437 -0.00100 0.00211 0.00716 0.00976 Eigenvalues --- 0.01206 0.01477 0.01554 0.01664 0.01860 Eigenvalues --- 0.02179 0.02376 0.02668 0.03128 0.03168 Eigenvalues --- 0.03356 0.03569 0.03652 0.03722 0.04155 Eigenvalues --- 0.04354 0.04522 0.04770 0.05081 0.05856 Eigenvalues --- 0.05885 0.06807 0.07116 0.07374 0.07528 Eigenvalues --- 0.08220 0.08974 0.09432 0.09576 0.09865 Eigenvalues --- 0.10601 0.12124 0.14716 0.16864 0.22662 Eigenvalues --- 0.26638 0.28101 0.32051 0.34193 0.34906 Eigenvalues --- 0.36231 0.38030 0.39575 0.39775 0.39856 Eigenvalues --- 0.40050 0.40156 0.40212 0.40621 0.42183 Eigenvalues --- 0.44371 0.45511 0.46650 0.49973 0.57251 Eigenvalues --- 0.60092 1.10783 1.14435 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.61930 -0.61550 0.19427 0.14241 -0.13297 R1 D66 D58 D67 D65 1 0.12240 0.10025 -0.09915 0.08549 0.08260 RFO step: Lambda0=4.723048063D-05 Lambda=-1.37826167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07747588 RMS(Int)= 0.00288376 Iteration 2 RMS(Cart)= 0.00385230 RMS(Int)= 0.00071751 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00071749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00260 0.00000 -0.00911 -0.00878 2.62444 R2 2.64326 0.00021 0.00000 -0.00371 -0.00309 2.64017 R3 2.07976 -0.00007 0.00000 -0.00050 -0.00050 2.07927 R4 4.10052 0.00092 0.00000 0.01643 0.01605 4.11657 R5 2.08265 0.00004 0.00000 0.00040 0.00040 2.08304 R6 2.81600 0.00015 0.00000 -0.00220 -0.00206 2.81395 R7 2.62932 -0.00004 0.00000 0.00316 0.00341 2.63273 R8 4.11017 0.00065 0.00000 -0.03526 -0.03533 4.07484 R9 2.08272 0.00004 0.00000 0.00050 0.00050 2.08322 R10 2.81610 -0.00054 0.00000 0.00145 0.00142 2.81752 R11 2.07961 0.00013 0.00000 0.00021 0.00021 2.07982 R12 2.06511 -0.00015 0.00000 0.00077 0.00077 2.06588 R13 2.66676 -0.00451 0.00000 -0.01536 -0.01638 2.65038 R14 2.81768 -0.00023 0.00000 -0.00750 -0.00767 2.81001 R15 2.06479 -0.00025 0.00000 -0.00092 -0.00092 2.06387 R16 2.81138 0.00001 0.00000 0.00823 0.00825 2.81963 R17 2.12025 0.00007 0.00000 0.00155 0.00155 2.12180 R18 2.12848 0.00002 0.00000 -0.00192 -0.00192 2.12655 R19 2.87724 -0.00038 0.00000 -0.00190 -0.00175 2.87549 R20 2.12149 0.00003 0.00000 -0.00078 -0.00078 2.12071 R21 2.12781 0.00010 0.00000 0.00067 0.00067 2.12849 R22 4.31730 -0.00299 0.00000 -0.00794 -0.00786 4.30944 R23 2.66638 -0.00021 0.00000 0.00018 0.00033 2.66670 R24 2.30593 0.00009 0.00000 0.00228 0.00228 2.30821 R25 2.66385 -0.00038 0.00000 0.00574 0.00586 2.66972 R26 2.30526 0.00080 0.00000 0.00458 0.00458 2.30983 A1 2.06340 0.00010 0.00000 0.00019 -0.00047 2.06293 A2 2.10781 -0.00008 0.00000 -0.00114 -0.00082 2.10699 A3 2.09990 -0.00005 0.00000 0.00230 0.00256 2.10246 A4 1.67487 0.00004 0.00000 0.02442 0.02394 1.69880 A5 2.09883 -0.00032 0.00000 -0.01103 -0.01101 2.08782 A6 2.09700 0.00060 0.00000 -0.00500 -0.00559 2.09141 A7 1.71331 0.00015 0.00000 0.00752 0.00854 1.72185 A8 1.65998 -0.00042 0.00000 -0.01586 -0.01650 1.64349 A9 2.02294 -0.00019 0.00000 0.00962 0.01015 2.03309 A10 1.69806 -0.00034 0.00000 -0.00065 -0.00066 1.69740 A11 2.09245 0.00017 0.00000 0.00338 0.00357 2.09601 A12 2.08585 0.00038 0.00000 0.02134 0.02069 2.10654 A13 1.70894 0.00009 0.00000 0.00886 0.00951 1.71846 A14 1.65308 -0.00016 0.00000 -0.01520 -0.01624 1.63684 A15 2.03558 -0.00039 0.00000 -0.02206 -0.02146 2.01412 A16 2.06477 -0.00040 0.00000 -0.00361 -0.00436 2.06041 A17 2.09784 0.00017 0.00000 0.00496 0.00529 2.10313 A18 2.10836 0.00020 0.00000 -0.00068 -0.00031 2.10805 A19 1.53196 0.00000 0.00000 0.00072 0.00184 1.53379 A20 1.86973 0.00024 0.00000 0.01340 0.01084 1.88057 A21 1.77028 -0.00047 0.00000 -0.02684 -0.02541 1.74488 A22 2.21308 -0.00044 0.00000 -0.02061 -0.02067 2.19240 A23 2.09509 -0.00005 0.00000 0.01722 0.01701 2.11210 A24 1.86464 0.00056 0.00000 0.00889 0.00932 1.87396 A25 1.88059 0.00037 0.00000 -0.00536 -0.00818 1.87241 A26 1.56098 -0.00044 0.00000 -0.01647 -0.01549 1.54549 A27 1.70910 -0.00019 0.00000 0.07382 0.07529 1.78439 A28 2.19675 0.00022 0.00000 -0.00838 -0.00879 2.18795 A29 1.87210 0.00002 0.00000 -0.00614 -0.00618 1.86592 A30 2.11136 -0.00011 0.00000 -0.00705 -0.00771 2.10365 A31 1.92479 0.00008 0.00000 -0.01175 -0.01114 1.91365 A32 1.87293 0.00007 0.00000 0.01025 0.01121 1.88414 A33 1.97979 -0.00030 0.00000 0.00082 -0.00182 1.97797 A34 1.85822 -0.00004 0.00000 0.00141 0.00105 1.85928 A35 1.92065 0.00005 0.00000 -0.00278 -0.00223 1.91841 A36 1.90276 0.00016 0.00000 0.00265 0.00356 1.90631 A37 1.98597 -0.00016 0.00000 -0.00177 -0.00431 1.98165 A38 1.91791 0.00011 0.00000 0.00653 0.00755 1.92546 A39 1.87593 0.00000 0.00000 -0.00634 -0.00579 1.87013 A40 1.91964 -0.00010 0.00000 -0.00510 -0.00472 1.91492 A41 1.90160 0.00018 0.00000 0.00519 0.00631 1.90791 A42 1.85785 -0.00003 0.00000 0.00173 0.00136 1.85921 A43 1.27228 -0.00018 0.00000 -0.00012 -0.00029 1.27199 A44 1.89827 0.00060 0.00000 0.00479 0.00467 1.90294 A45 2.35545 -0.00008 0.00000 -0.01167 -0.01175 2.34370 A46 2.65320 0.00029 0.00000 0.01321 0.01326 2.66647 A47 2.02904 -0.00051 0.00000 0.00728 0.00737 2.03641 A48 1.27410 -0.00041 0.00000 -0.00246 -0.00279 1.27131 A49 1.90090 0.00042 0.00000 0.00077 0.00048 1.90139 A50 2.34863 0.00038 0.00000 0.01670 0.01682 2.36545 A51 2.65579 0.00009 0.00000 -0.01239 -0.01230 2.64349 A52 2.03220 -0.00076 0.00000 -0.01662 -0.01658 2.01562 D1 -1.16179 0.00028 0.00000 0.02011 0.02111 -1.14068 D2 -2.96081 0.00016 0.00000 -0.00131 -0.00099 -2.96181 D3 0.57398 -0.00007 0.00000 0.01529 0.01501 0.58899 D4 1.81396 0.00009 0.00000 0.02948 0.03023 1.84419 D5 0.01494 -0.00003 0.00000 0.00805 0.00812 0.02306 D6 -2.73345 -0.00026 0.00000 0.02465 0.02413 -2.70932 D7 -0.00576 -0.00008 0.00000 0.02056 0.02063 0.01487 D8 2.96987 -0.00022 0.00000 0.02497 0.02477 2.99463 D9 -2.98230 0.00012 0.00000 0.01157 0.01188 -2.97042 D10 -0.00667 -0.00003 0.00000 0.01599 0.01601 0.00934 D11 -2.98115 -0.00017 0.00000 -0.12245 -0.12290 -3.10405 D12 1.06845 0.00025 0.00000 -0.10335 -0.10363 0.96482 D13 -0.88299 -0.00026 0.00000 -0.10663 -0.10691 -0.98990 D14 -0.85558 -0.00046 0.00000 -0.12654 -0.12648 -0.98206 D15 -3.08917 -0.00003 0.00000 -0.10744 -0.10721 3.08680 D16 1.24258 -0.00054 0.00000 -0.11072 -0.11050 1.13208 D17 1.18866 -0.00071 0.00000 -0.11865 -0.11808 1.07058 D18 -1.04492 -0.00029 0.00000 -0.09955 -0.09881 -1.14374 D19 -2.99636 -0.00080 0.00000 -0.10283 -0.10210 -3.09846 D20 -0.51459 -0.00003 0.00000 -0.09579 -0.09597 -0.61056 D21 -2.67579 0.00013 0.00000 -0.09284 -0.09243 -2.76822 D22 1.59254 0.00011 0.00000 -0.09480 -0.09475 1.49778 D23 1.22963 -0.00012 0.00000 -0.07773 -0.07895 1.15068 D24 -0.93157 0.00004 0.00000 -0.07478 -0.07540 -1.00697 D25 -2.94643 0.00001 0.00000 -0.07674 -0.07773 -3.02416 D26 3.00379 -0.00021 0.00000 -0.07556 -0.07599 2.92780 D27 0.84259 -0.00005 0.00000 -0.07261 -0.07244 0.77015 D28 -1.17227 -0.00008 0.00000 -0.07457 -0.07477 -1.24704 D29 1.14207 -0.00013 0.00000 0.00845 0.00731 1.14938 D30 -1.83252 0.00002 0.00000 0.00345 0.00261 -1.82990 D31 2.94872 -0.00019 0.00000 0.01945 0.01916 2.96788 D32 -0.02587 -0.00004 0.00000 0.01445 0.01446 -0.01141 D33 -0.59716 0.00017 0.00000 0.02182 0.02221 -0.57495 D34 2.71144 0.00032 0.00000 0.01682 0.01751 2.72895 D35 -0.93980 0.00000 0.00000 -0.09859 -0.09860 -1.03839 D36 3.11395 -0.00015 0.00000 -0.08178 -0.08146 3.03250 D37 0.99836 0.00004 0.00000 -0.07743 -0.07706 0.92130 D38 -3.06331 -0.00012 0.00000 -0.10403 -0.10441 3.11546 D39 0.99044 -0.00026 0.00000 -0.08721 -0.08727 0.90317 D40 -1.12515 -0.00007 0.00000 -0.08287 -0.08288 -1.20803 D41 1.16483 0.00029 0.00000 -0.07988 -0.08072 1.08411 D42 -1.06460 0.00015 0.00000 -0.06306 -0.06358 -1.12818 D43 3.10299 0.00034 0.00000 -0.05872 -0.05919 3.04380 D44 2.76909 -0.00039 0.00000 -0.11442 -0.11506 2.65404 D45 -1.49687 -0.00036 0.00000 -0.11316 -0.11345 -1.61032 D46 0.60578 -0.00029 0.00000 -0.10230 -0.10235 0.50343 D47 1.00406 0.00003 0.00000 -0.10881 -0.10834 0.89572 D48 3.02128 0.00006 0.00000 -0.10755 -0.10673 2.91455 D49 -1.15925 0.00012 0.00000 -0.09670 -0.09564 -1.25489 D50 -0.76394 0.00007 0.00000 -0.10677 -0.10702 -0.87096 D51 1.25328 0.00011 0.00000 -0.10551 -0.10541 1.14787 D52 -2.92725 0.00017 0.00000 -0.09465 -0.09431 -3.02156 D53 -0.07243 0.00020 0.00000 0.11487 0.11470 0.04227 D54 1.71884 0.00001 0.00000 0.08455 0.08362 1.80246 D55 -1.89700 0.00026 0.00000 0.03651 0.03577 -1.86123 D56 -1.82400 0.00021 0.00000 0.11224 0.11296 -1.71104 D57 -0.03273 0.00002 0.00000 0.08192 0.08188 0.04915 D58 2.63461 0.00027 0.00000 0.03388 0.03403 2.66864 D59 1.81346 0.00001 0.00000 0.09399 0.09454 1.90799 D60 -2.67846 -0.00018 0.00000 0.06367 0.06346 -2.61500 D61 -0.01111 0.00007 0.00000 0.01563 0.01561 0.00449 D62 1.96252 0.00022 0.00000 -0.00331 -0.00561 1.95691 D63 1.94477 0.00008 0.00000 -0.00666 -0.00810 1.93667 D64 -1.25885 0.00075 0.00000 0.01081 0.00950 -1.24935 D65 -2.67866 -0.00007 0.00000 -0.01421 -0.01488 -2.69353 D66 -2.69641 -0.00022 0.00000 -0.01756 -0.01737 -2.71378 D67 0.38316 0.00046 0.00000 -0.00008 0.00022 0.38339 D68 0.00723 -0.00004 0.00000 -0.01011 -0.01017 -0.00294 D69 -0.01053 -0.00018 0.00000 -0.01346 -0.01266 -0.02319 D70 3.06905 0.00049 0.00000 0.00402 0.00493 3.07398 D71 -1.93779 -0.00037 0.00000 -0.03146 -0.02967 -1.96746 D72 -1.91582 -0.00025 0.00000 -0.03402 -0.03308 -1.94890 D73 1.25964 -0.00076 0.00000 -0.05013 -0.04833 1.21130 D74 0.00726 -0.00004 0.00000 -0.01024 -0.01019 -0.00293 D75 0.02923 0.00008 0.00000 -0.01279 -0.01360 0.01563 D76 -3.07850 -0.00043 0.00000 -0.02891 -0.02885 -3.10735 D77 2.70256 0.00029 0.00000 -0.05590 -0.05563 2.64692 D78 2.72453 0.00041 0.00000 -0.05845 -0.05905 2.66548 D79 -0.38320 -0.00010 0.00000 -0.07456 -0.07430 -0.45750 D80 -0.05873 0.00002 0.00000 0.13065 0.13023 0.07150 D81 2.10153 -0.00003 0.00000 0.13400 0.13336 2.23490 D82 -2.15140 -0.00001 0.00000 0.13619 0.13596 -2.01544 D83 -2.22429 0.00009 0.00000 0.14763 0.14782 -2.07648 D84 -0.06403 0.00005 0.00000 0.15098 0.15095 0.08692 D85 1.96622 0.00007 0.00000 0.15317 0.15354 2.11976 D86 2.02696 0.00003 0.00000 0.14598 0.14576 2.17272 D87 -2.09596 -0.00002 0.00000 0.14933 0.14889 -1.94707 D88 -0.06571 0.00000 0.00000 0.15152 0.15148 0.08577 D89 -0.00686 0.00005 0.00000 0.00968 0.00963 0.00276 D90 -3.02657 -0.00079 0.00000 -0.01686 -0.01736 -3.04393 D91 3.05047 0.00059 0.00000 0.03480 0.03570 3.08617 D92 0.03077 -0.00025 0.00000 0.00827 0.00871 0.03948 Item Value Threshold Converged? Maximum Force 0.004505 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.304491 0.001800 NO RMS Displacement 0.077557 0.001200 NO Predicted change in Energy=-9.406580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208814 0.202820 -0.800693 2 6 0 -2.136755 -0.128971 0.017451 3 6 0 -2.725094 2.494322 -0.312160 4 6 0 -3.520194 1.554853 -0.964972 5 1 0 -3.702328 -0.562320 -1.418485 6 1 0 -4.268844 1.869397 -1.707864 7 6 0 -0.569372 0.768738 -1.200263 8 1 0 0.154612 0.395840 -0.470939 9 6 0 -0.904331 2.115428 -1.403461 10 1 0 -0.450952 2.964352 -0.887154 11 1 0 -2.833081 3.566602 -0.544152 12 1 0 -1.762549 -1.165713 0.031559 13 6 0 -2.112650 2.184882 1.011526 14 1 0 -1.164435 2.773282 1.135522 15 1 0 -2.818133 2.542135 1.812161 16 6 0 -1.833418 0.702932 1.214644 17 1 0 -0.765939 0.558451 1.529310 18 1 0 -2.471328 0.315840 2.058379 19 6 0 -1.352975 2.241946 -2.820861 20 6 0 -0.800319 0.055221 -2.484281 21 8 0 -1.299912 0.972704 -3.435336 22 8 0 -0.626034 -1.083463 -2.893023 23 8 0 -1.719517 3.174509 -3.519374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388796 0.000000 3 C 2.392411 2.708588 0.000000 4 C 1.397118 2.390465 1.393179 0.000000 5 H 1.100301 2.168115 3.394407 2.172848 0.000000 6 H 2.173500 3.393521 2.172944 1.100592 2.513548 7 C 2.728841 2.178393 2.900604 3.062791 3.410975 8 H 3.385060 2.400898 3.566727 3.884788 4.085572 9 C 3.054839 2.928342 2.156310 2.710951 3.872899 10 H 3.903759 3.637153 2.392335 3.378311 4.826092 11 H 3.394409 3.802305 1.102391 2.167105 4.309065 12 H 2.158057 1.102300 3.800065 3.388786 2.495888 13 C 2.900739 2.518468 1.490969 2.506923 3.997393 14 H 3.812570 3.258614 2.146918 3.383229 4.908166 15 H 3.528743 3.289387 2.126895 3.029865 4.566893 16 C 2.490665 1.489077 2.517001 2.884737 3.468005 17 H 3.394559 2.153464 3.313140 3.847101 4.309061 18 H 2.954818 2.115463 3.229495 3.431606 3.791452 19 C 3.418077 3.780419 2.870537 2.934836 3.917911 20 C 2.942295 2.842296 3.791053 3.457589 3.152608 21 O 3.343348 3.719641 3.755089 3.372129 3.492219 22 O 3.564144 3.415288 4.885432 4.365118 3.451006 23 O 4.294202 4.857591 3.429295 3.520042 4.723258 6 7 8 9 10 6 H 0.000000 7 C 3.892968 0.000000 8 H 4.823724 1.093215 0.000000 9 C 3.387202 1.402520 2.224397 0.000000 10 H 4.055710 2.220986 2.671553 1.092152 0.000000 11 H 2.509212 3.658265 4.357224 2.562107 2.480906 12 H 4.303371 2.585181 2.523184 3.682623 4.429645 13 C 3.484794 3.046175 3.246360 2.701300 2.640795 14 H 4.305718 3.134994 3.157980 2.635689 2.153319 15 H 3.866227 4.156508 4.319299 3.766290 3.614985 16 C 3.979070 2.726522 2.624454 3.116540 3.382719 17 H 4.946536 2.744710 2.207907 3.323323 3.424453 18 H 4.452998 3.800171 3.646835 4.204561 4.446650 19 C 3.143222 2.326094 3.347097 1.492083 2.252718 20 C 3.990579 1.486992 2.254209 2.328829 3.337052 21 O 3.550039 2.360263 3.352024 2.364492 3.343744 22 O 4.836739 2.509840 2.943507 3.539654 4.520947 23 O 3.388799 3.533955 4.530598 2.502652 2.929506 11 12 13 14 15 11 H 0.000000 12 H 4.885928 0.000000 13 C 2.201887 3.508474 0.000000 14 H 2.497006 4.134266 1.122809 0.000000 15 H 2.569429 4.246521 1.125323 1.801662 0.000000 16 C 3.506179 2.212815 1.521644 2.177188 2.170105 17 H 4.197772 2.491833 2.174168 2.284589 2.868189 18 H 4.179890 2.608709 2.172065 2.932347 2.266559 19 C 3.021396 4.462756 3.907372 3.996352 4.868438 20 C 4.497335 2.957367 4.298644 4.541300 5.358706 21 O 4.175867 4.099540 4.680225 4.914588 5.683690 22 O 5.657858 3.138728 5.304490 5.602993 6.331589 23 O 3.200893 5.607897 4.654350 4.705014 5.480157 16 17 18 19 20 16 C 0.000000 17 H 1.122230 0.000000 18 H 1.126347 1.801978 0.000000 19 C 4.345652 4.701357 5.363542 0.000000 20 C 3.894723 4.045162 4.847262 2.280457 0.000000 21 O 4.688254 5.010434 5.655492 1.411159 1.412754 22 O 4.639172 4.719374 5.466218 3.404702 1.222311 23 O 5.341591 5.765612 6.312570 1.221453 3.412668 21 22 23 21 O 0.000000 22 O 2.230703 0.000000 23 O 2.243006 4.440534 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 0.882556 -0.657908 1.464647 2 6 0 1.309663 -1.347014 0.337053 3 6 0 1.331376 1.360422 0.261096 4 6 0 0.901578 0.738685 1.431423 5 1 0 0.403272 -1.189525 2.300309 6 1 0 0.445259 1.323059 2.244801 7 6 0 -0.277095 -0.694490 -1.005261 8 1 0 0.170528 -1.327136 -1.776307 9 6 0 -0.288075 0.707986 -1.004360 10 1 0 0.112112 1.343697 -1.797151 11 1 0 1.207069 2.448560 0.135526 12 1 0 1.147126 -2.435165 0.269417 13 6 0 2.381452 0.734005 -0.592092 14 1 0 2.241408 1.054159 -1.659139 15 1 0 3.379970 1.137149 -0.265303 16 6 0 2.401620 -0.785014 -0.505049 17 1 0 2.363019 -1.223928 -1.537166 18 1 0 3.376714 -1.119257 -0.051033 19 6 0 -1.488307 1.132086 -0.225968 20 6 0 -1.466879 -1.148241 -0.237361 21 8 0 -2.162346 -0.015892 0.242207 22 8 0 -1.975286 -2.228185 0.025866 23 8 0 -1.984093 2.212239 0.055837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552707 0.8467758 0.6456158 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7936357101 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) = -0.510287643145E-01 A.U. after 15 cycles Convg = 0.4647D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001657391 -0.000615957 -0.001507526 2 6 0.000698584 -0.002638331 0.001646726 3 6 -0.002223520 0.001344733 -0.000007714 4 6 0.000999090 0.002920960 0.001068277 5 1 -0.000049203 0.000089926 -0.000605988 6 1 0.000337688 -0.000043100 -0.000111966 7 6 0.001720245 -0.005450498 0.001095595 8 1 0.000063377 -0.001035421 -0.000637209 9 6 0.000765392 0.002468183 -0.003779006 10 1 -0.000484769 0.001835116 -0.000114491 11 1 -0.000256649 0.000054952 -0.000986206 12 1 0.001059095 0.000210049 0.000125118 13 6 -0.000635223 -0.000649411 -0.000421811 14 1 -0.000139608 0.000195715 0.001071098 15 1 -0.000281235 -0.000030341 -0.000155916 16 6 0.000813573 -0.000208444 0.001232176 17 1 0.000050172 -0.000404987 0.000171276 18 1 0.000082043 0.000282527 0.000235024 19 6 -0.001407952 0.000326175 -0.000974343 20 6 0.000725414 -0.001948308 -0.005024677 21 8 0.000709961 0.003348930 0.003416616 22 8 -0.001363582 0.003071558 0.003317285 23 8 0.000474498 -0.003124026 0.000947662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005450498 RMS 0.001658056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004604386 RMS 0.000889715 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 28 30 32 33 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 0 0 0 0 0 0 0 Eigenvalues --- -0.11837 0.00024 0.00215 0.00622 0.00969 Eigenvalues --- 0.01192 0.01408 0.01518 0.01664 0.01874 Eigenvalues --- 0.02206 0.02392 0.02659 0.03070 0.03200 Eigenvalues --- 0.03368 0.03544 0.03657 0.03742 0.04176 Eigenvalues --- 0.04226 0.04598 0.04686 0.05066 0.05845 Eigenvalues --- 0.05896 0.06801 0.06966 0.07388 0.07534 Eigenvalues --- 0.08248 0.09044 0.09317 0.09564 0.09763 Eigenvalues --- 0.10412 0.12202 0.14902 0.16943 0.22757 Eigenvalues --- 0.26741 0.28238 0.32114 0.34178 0.34910 Eigenvalues --- 0.36520 0.38086 0.39598 0.39848 0.39865 Eigenvalues --- 0.40051 0.40157 0.40225 0.40628 0.42317 Eigenvalues --- 0.44404 0.45558 0.46817 0.50278 0.57187 Eigenvalues --- 0.60354 1.10752 1.14470 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.65072 0.59621 -0.18746 -0.14100 0.12939 R1 D66 D54 D58 D6 1 -0.11697 -0.07901 -0.07489 0.07331 -0.07280 RFO step: Lambda0=1.808576393D-07 Lambda=-8.71590614D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02249867 RMS(Int)= 0.00034090 Iteration 2 RMS(Cart)= 0.00032757 RMS(Int)= 0.00010081 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62444 0.00271 0.00000 0.00896 0.00885 2.63329 R2 2.64017 0.00155 0.00000 0.00410 0.00402 2.64419 R3 2.07927 0.00030 0.00000 0.00023 0.00023 2.07950 R4 4.11657 0.00049 0.00000 -0.03652 -0.03656 4.08001 R5 2.08304 0.00016 0.00000 -0.00104 -0.00104 2.08200 R6 2.81395 0.00153 0.00000 0.00146 0.00151 2.81546 R7 2.63273 -0.00196 0.00000 -0.00141 -0.00137 2.63136 R8 4.07484 0.00139 0.00000 0.04448 0.04454 4.11937 R9 2.08322 0.00029 0.00000 -0.00053 -0.00053 2.08268 R10 2.81752 0.00164 0.00000 0.00046 0.00044 2.81796 R11 2.07982 -0.00017 0.00000 0.00012 0.00012 2.07994 R12 2.06588 -0.00003 0.00000 -0.00008 -0.00008 2.06579 R13 2.65038 0.00460 0.00000 0.01305 0.01312 2.66350 R14 2.81001 -0.00110 0.00000 0.01224 0.01222 2.82223 R15 2.06387 0.00117 0.00000 0.00098 0.00098 2.06485 R16 2.81963 -0.00125 0.00000 -0.00798 -0.00794 2.81169 R17 2.12180 0.00010 0.00000 0.00004 0.00004 2.12184 R18 2.12655 0.00006 0.00000 0.00080 0.00080 2.12736 R19 2.87549 0.00214 0.00000 0.00305 0.00310 2.87859 R20 2.12071 0.00015 0.00000 -0.00045 -0.00045 2.12026 R21 2.12849 0.00003 0.00000 0.00020 0.00020 2.12869 R22 4.30944 0.00078 0.00000 0.00490 0.00482 4.31426 R23 2.66670 -0.00367 0.00000 -0.00163 -0.00158 2.66513 R24 2.30821 -0.00307 0.00000 -0.00145 -0.00145 2.30676 R25 2.66972 -0.00128 0.00000 -0.01197 -0.01194 2.65778 R26 2.30983 -0.00417 0.00000 -0.00601 -0.00601 2.30383 A1 2.06293 -0.00008 0.00000 -0.00029 -0.00040 2.06253 A2 2.10699 0.00037 0.00000 0.00152 0.00153 2.10852 A3 2.10246 -0.00030 0.00000 -0.00326 -0.00325 2.09921 A4 1.69880 -0.00098 0.00000 -0.01352 -0.01345 1.68535 A5 2.08782 0.00060 0.00000 0.00877 0.00863 2.09645 A6 2.09141 -0.00077 0.00000 -0.00848 -0.00839 2.08302 A7 1.72185 -0.00041 0.00000 -0.01234 -0.01228 1.70957 A8 1.64349 0.00118 0.00000 0.02862 0.02859 1.67207 A9 2.03309 0.00027 0.00000 -0.00129 -0.00122 2.03186 A10 1.69740 -0.00068 0.00000 -0.02322 -0.02315 1.67425 A11 2.09601 -0.00044 0.00000 -0.00050 -0.00067 2.09535 A12 2.10654 -0.00060 0.00000 -0.00833 -0.00831 2.09823 A13 1.71846 -0.00007 0.00000 -0.00028 -0.00039 1.71807 A14 1.63684 0.00079 0.00000 0.01048 0.01028 1.64712 A15 2.01412 0.00105 0.00000 0.01428 0.01432 2.02844 A16 2.06041 0.00108 0.00000 0.00707 0.00714 2.06754 A17 2.10313 -0.00052 0.00000 -0.00655 -0.00659 2.09654 A18 2.10805 -0.00057 0.00000 -0.00170 -0.00175 2.10630 A19 1.53379 -0.00003 0.00000 0.01917 0.01889 1.55268 A20 1.88057 -0.00008 0.00000 0.01128 0.01112 1.89169 A21 1.74488 0.00014 0.00000 -0.01283 -0.01278 1.73210 A22 2.19240 0.00076 0.00000 0.01418 0.01374 2.20615 A23 2.11210 0.00024 0.00000 -0.01706 -0.01692 2.09518 A24 1.87396 -0.00097 0.00000 -0.00735 -0.00729 1.86667 A25 1.87241 -0.00016 0.00000 -0.00895 -0.00891 1.86350 A26 1.54549 0.00005 0.00000 -0.01146 -0.01137 1.53411 A27 1.78439 -0.00035 0.00000 -0.01422 -0.01429 1.77010 A28 2.18795 0.00051 0.00000 0.02020 0.02006 2.20802 A29 1.86592 -0.00020 0.00000 0.00383 0.00372 1.86964 A30 2.10365 -0.00008 0.00000 -0.00614 -0.00657 2.09708 A31 1.91365 0.00026 0.00000 0.00528 0.00531 1.91896 A32 1.88414 -0.00047 0.00000 -0.00492 -0.00489 1.87925 A33 1.97797 0.00080 0.00000 0.00768 0.00757 1.98554 A34 1.85928 -0.00007 0.00000 -0.00418 -0.00420 1.85508 A35 1.91841 -0.00056 0.00000 -0.00312 -0.00315 1.91526 A36 1.90631 -0.00001 0.00000 -0.00152 -0.00147 1.90484 A37 1.98165 -0.00049 0.00000 -0.00058 -0.00062 1.98103 A38 1.92546 0.00014 0.00000 0.00057 0.00057 1.92603 A39 1.87013 0.00023 0.00000 -0.00163 -0.00163 1.86851 A40 1.91492 0.00039 0.00000 0.00556 0.00556 1.92047 A41 1.90791 -0.00009 0.00000 -0.00454 -0.00453 1.90339 A42 1.85921 -0.00018 0.00000 0.00040 0.00041 1.85962 A43 1.27199 0.00038 0.00000 0.00282 0.00286 1.27485 A44 1.90294 -0.00080 0.00000 -0.00333 -0.00336 1.89959 A45 2.34370 0.00102 0.00000 0.01449 0.01449 2.35819 A46 2.66647 -0.00138 0.00000 -0.01705 -0.01711 2.64935 A47 2.03641 -0.00022 0.00000 -0.01126 -0.01125 2.02516 A48 1.27131 0.00078 0.00000 0.00070 0.00070 1.27201 A49 1.90139 -0.00105 0.00000 -0.00259 -0.00267 1.89871 A50 2.36545 -0.00124 0.00000 -0.02632 -0.02630 2.33914 A51 2.64349 0.00051 0.00000 0.02553 0.02553 2.66902 A52 2.01562 0.00229 0.00000 0.02857 0.02860 2.04423 D1 -1.14068 -0.00058 0.00000 -0.01721 -0.01721 -1.15789 D2 -2.96181 0.00035 0.00000 0.00333 0.00339 -2.95842 D3 0.58899 0.00004 0.00000 0.00638 0.00637 0.59537 D4 1.84419 -0.00072 0.00000 -0.03211 -0.03215 1.81205 D5 0.02306 0.00021 0.00000 -0.01157 -0.01155 0.01152 D6 -2.70932 -0.00010 0.00000 -0.00853 -0.00856 -2.71788 D7 0.01487 0.00005 0.00000 -0.00159 -0.00161 0.01326 D8 2.99463 -0.00006 0.00000 -0.00988 -0.00988 2.98476 D9 -2.97042 0.00012 0.00000 0.01283 0.01280 -2.95762 D10 0.00934 0.00001 0.00000 0.00454 0.00453 0.01387 D11 -3.10405 0.00031 0.00000 0.03365 0.03361 -3.07044 D12 0.96482 -0.00047 0.00000 0.00918 0.00907 0.97389 D13 -0.98990 0.00056 0.00000 0.01899 0.01894 -0.97096 D14 -0.98206 0.00058 0.00000 0.03627 0.03638 -0.94569 D15 3.08680 -0.00020 0.00000 0.01181 0.01184 3.09864 D16 1.13208 0.00083 0.00000 0.02162 0.02171 1.15380 D17 1.07058 0.00103 0.00000 0.03896 0.03899 1.10957 D18 -1.14374 0.00025 0.00000 0.01449 0.01445 -1.12928 D19 -3.09846 0.00128 0.00000 0.02430 0.02433 -3.07413 D20 -0.61056 0.00041 0.00000 -0.01163 -0.01161 -0.62217 D21 -2.76822 0.00015 0.00000 -0.01896 -0.01891 -2.78712 D22 1.49778 0.00016 0.00000 -0.01882 -0.01877 1.47901 D23 1.15068 -0.00017 0.00000 -0.01186 -0.01196 1.13872 D24 -1.00697 -0.00043 0.00000 -0.01919 -0.01926 -1.02623 D25 -3.02416 -0.00042 0.00000 -0.01905 -0.01913 -3.04329 D26 2.92780 0.00003 0.00000 -0.01105 -0.01106 2.91674 D27 0.77015 -0.00024 0.00000 -0.01838 -0.01837 0.75178 D28 -1.24704 -0.00022 0.00000 -0.01824 -0.01823 -1.26527 D29 1.14938 0.00038 0.00000 0.00132 0.00133 1.15072 D30 -1.82990 0.00049 0.00000 0.01010 0.01011 -1.81979 D31 2.96788 -0.00025 0.00000 -0.01378 -0.01375 2.95413 D32 -0.01141 -0.00015 0.00000 -0.00500 -0.00498 -0.01638 D33 -0.57495 0.00000 0.00000 0.00516 0.00512 -0.56983 D34 2.72895 0.00010 0.00000 0.01394 0.01390 2.74284 D35 -1.03839 -0.00021 0.00000 0.00125 0.00119 -1.03721 D36 3.03250 -0.00074 0.00000 -0.01425 -0.01433 3.01817 D37 0.92130 -0.00063 0.00000 -0.00379 -0.00377 0.91753 D38 3.11546 0.00044 0.00000 0.00776 0.00767 3.12314 D39 0.90317 -0.00009 0.00000 -0.00775 -0.00784 0.89533 D40 -1.20803 0.00002 0.00000 0.00272 0.00271 -1.20531 D41 1.08411 -0.00078 0.00000 -0.00888 -0.00900 1.07511 D42 -1.12818 -0.00131 0.00000 -0.02438 -0.02451 -1.15270 D43 3.04380 -0.00120 0.00000 -0.01392 -0.01396 3.02984 D44 2.65404 0.00017 0.00000 -0.00558 -0.00556 2.64848 D45 -1.61032 -0.00003 0.00000 -0.01046 -0.01044 -1.62075 D46 0.50343 0.00014 0.00000 -0.01092 -0.01090 0.49253 D47 0.89572 0.00060 0.00000 0.01678 0.01681 0.91252 D48 2.91455 0.00039 0.00000 0.01191 0.01193 2.92648 D49 -1.25489 0.00056 0.00000 0.01145 0.01146 -1.24342 D50 -0.87096 0.00011 0.00000 0.00958 0.00958 -0.86138 D51 1.14787 -0.00010 0.00000 0.00470 0.00470 1.15258 D52 -3.02156 0.00008 0.00000 0.00424 0.00423 -3.01733 D53 0.04227 -0.00009 0.00000 -0.00432 -0.00434 0.03793 D54 1.80246 0.00008 0.00000 -0.01715 -0.01740 1.78506 D55 -1.86123 0.00046 0.00000 0.01396 0.01400 -1.84723 D56 -1.71104 -0.00033 0.00000 -0.04485 -0.04503 -1.75607 D57 0.04915 -0.00016 0.00000 -0.05769 -0.05810 -0.00895 D58 2.66864 0.00022 0.00000 -0.02658 -0.02669 2.64195 D59 1.90799 -0.00038 0.00000 -0.01722 -0.01729 1.89070 D60 -2.61500 -0.00021 0.00000 -0.03006 -0.03036 -2.64536 D61 0.00449 0.00017 0.00000 0.00105 0.00105 0.00554 D62 1.95691 -0.00045 0.00000 0.00407 0.00405 1.96096 D63 1.93667 -0.00008 0.00000 0.01486 0.01486 1.95152 D64 -1.24935 0.00022 0.00000 0.00562 0.00565 -1.24370 D65 -2.69353 -0.00035 0.00000 0.01530 0.01508 -2.67845 D66 -2.71378 0.00002 0.00000 0.02609 0.02590 -2.68789 D67 0.38339 0.00032 0.00000 0.01685 0.01669 0.40008 D68 -0.00294 -0.00011 0.00000 -0.00068 -0.00067 -0.00361 D69 -0.02319 0.00026 0.00000 0.01012 0.01014 -0.01305 D70 3.07398 0.00056 0.00000 0.00088 0.00094 3.07492 D71 -1.96746 0.00028 0.00000 0.01378 0.01376 -1.95369 D72 -1.94890 -0.00013 0.00000 0.00249 0.00250 -1.94639 D73 1.21130 0.00010 0.00000 0.01009 0.00998 1.22129 D74 -0.00293 -0.00011 0.00000 -0.00070 -0.00070 -0.00363 D75 0.01563 -0.00052 0.00000 -0.01199 -0.01196 0.00367 D76 -3.10735 -0.00029 0.00000 -0.00439 -0.00448 -3.11183 D77 2.64692 0.00046 0.00000 0.03788 0.03763 2.68456 D78 2.66548 0.00005 0.00000 0.02659 0.02637 2.69185 D79 -0.45750 0.00028 0.00000 0.03419 0.03385 -0.42365 D80 0.07150 -0.00005 0.00000 0.01332 0.01333 0.08483 D81 2.23490 0.00008 0.00000 0.01791 0.01790 2.25280 D82 -2.01544 0.00003 0.00000 0.01895 0.01894 -1.99650 D83 -2.07648 -0.00054 0.00000 0.00332 0.00335 -2.07313 D84 0.08692 -0.00041 0.00000 0.00791 0.00793 0.09484 D85 2.11976 -0.00046 0.00000 0.00895 0.00896 2.12873 D86 2.17272 -0.00013 0.00000 0.01103 0.01104 2.18375 D87 -1.94707 0.00000 0.00000 0.01562 0.01561 -1.93146 D88 0.08577 -0.00005 0.00000 0.01666 0.01665 0.10242 D89 0.00276 0.00011 0.00000 0.00066 0.00066 0.00342 D90 -3.04393 -0.00066 0.00000 0.00540 0.00548 -3.03845 D91 3.08617 0.00061 0.00000 0.00920 0.00898 3.09515 D92 0.03948 -0.00016 0.00000 0.01394 0.01380 0.05328 Item Value Threshold Converged? Maximum Force 0.004604 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.097113 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy=-4.524658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180638 0.207930 -0.811431 2 6 0 -2.110817 -0.124608 0.017235 3 6 0 -2.723808 2.506982 -0.301970 4 6 0 -3.499418 1.561386 -0.967708 5 1 0 -3.655138 -0.551268 -1.451271 6 1 0 -4.236937 1.871454 -1.723593 7 6 0 -0.567288 0.761755 -1.204801 8 1 0 0.179932 0.373004 -0.507983 9 6 0 -0.890065 2.117646 -1.414478 10 1 0 -0.446884 2.977505 -0.906384 11 1 0 -2.833366 3.577426 -0.540281 12 1 0 -1.721516 -1.155196 0.030711 13 6 0 -2.122646 2.185405 1.024254 14 1 0 -1.178399 2.775237 1.169989 15 1 0 -2.839505 2.535728 1.818419 16 6 0 -1.839175 0.702436 1.226342 17 1 0 -0.780843 0.556617 1.569174 18 1 0 -2.500132 0.310563 2.050032 19 6 0 -1.365344 2.242695 -2.818852 20 6 0 -0.836848 0.046507 -2.487837 21 8 0 -1.326908 0.971075 -3.427556 22 8 0 -0.677424 -1.100845 -2.867908 23 8 0 -1.739193 3.164352 -3.526568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.398725 2.720830 0.000000 4 C 1.399244 2.396017 1.392455 0.000000 5 H 1.100422 2.173356 3.397229 2.172875 0.000000 6 H 2.171432 3.396341 2.171283 1.100655 2.506438 7 C 2.700196 2.159049 2.917448 3.048443 3.364460 8 H 3.378277 2.402291 3.609434 3.893740 4.056086 9 C 3.042597 2.927069 2.179878 2.705134 3.843187 10 H 3.892681 3.639347 2.402310 3.365578 4.800212 11 H 3.398179 3.812867 1.102109 2.165811 4.307125 12 H 2.167107 1.101748 3.811406 3.396703 2.509959 13 C 2.898188 2.519997 1.491201 2.500563 3.995765 14 H 3.811306 3.256892 2.151027 3.380875 4.906209 15 H 3.528616 3.294335 2.123738 3.024456 4.570085 16 C 2.489293 1.489876 2.524817 2.882369 3.469742 17 H 3.398217 2.154394 3.328696 3.851750 4.314171 18 H 2.943058 2.114995 3.225865 3.416120 3.786279 19 C 3.386044 3.768719 2.872276 2.906061 3.862598 20 C 2.886129 2.815610 3.793754 3.419785 3.061791 21 O 3.295879 3.698867 3.752284 3.334535 3.412315 22 O 3.494005 3.366259 4.877309 4.319940 3.343004 23 O 4.264992 4.849113 3.435060 3.495091 4.667284 6 7 8 9 10 6 H 0.000000 7 C 3.868708 0.000000 8 H 4.819937 1.093171 0.000000 9 C 3.370121 1.409464 2.238393 0.000000 10 H 4.031834 2.238995 2.708329 1.092670 0.000000 11 H 2.506109 3.674874 4.398787 2.582943 2.487817 12 H 4.308774 2.556058 2.498217 3.673060 4.425161 13 C 3.481302 3.068323 3.306722 2.733360 2.676371 14 H 4.306310 3.172885 3.229764 2.682356 2.210735 15 H 3.865221 4.177297 4.382525 3.798253 3.652992 16 C 3.977183 2.744389 2.682015 3.142858 3.415103 17 H 4.951333 2.789736 2.295950 3.369112 3.478593 18 H 4.437693 3.812269 3.705412 4.226191 4.479821 19 C 3.095717 2.331359 3.350185 1.487883 2.245229 20 C 3.933841 1.493460 2.249503 2.333355 3.353180 21 O 3.490336 2.358278 3.339486 2.357529 3.340137 22 O 4.776416 2.499466 2.911449 3.537846 4.531408 23 O 3.340813 3.540683 4.537237 2.505502 2.927515 11 12 13 14 15 11 H 0.000000 12 H 4.894890 0.000000 13 C 2.211474 3.508225 0.000000 14 H 2.511463 4.128103 1.122829 0.000000 15 H 2.578495 4.250732 1.125749 1.799194 0.000000 16 C 3.517803 2.212278 1.523283 2.176306 2.170754 17 H 4.217574 2.486370 2.179523 2.289033 2.866547 18 H 4.182482 2.613876 2.170195 2.931906 2.262781 19 C 3.021338 4.448880 3.917430 4.028574 4.874762 20 C 4.499605 2.927424 4.308473 4.576278 5.361968 21 O 4.171192 4.078769 4.682565 4.941101 5.679467 22 O 5.652623 3.081408 5.295000 5.619573 6.313551 23 O 3.207142 5.595806 4.670692 4.745898 5.493154 16 17 18 19 20 16 C 0.000000 17 H 1.121991 0.000000 18 H 1.126452 1.802144 0.000000 19 C 4.354367 4.737011 5.359749 0.000000 20 C 3.902567 4.089339 4.840299 2.283007 0.000000 21 O 4.689707 5.043538 5.640630 1.410324 1.406434 22 O 4.622161 4.737676 5.431433 3.413927 1.219133 23 O 5.353614 5.803904 6.310436 1.220687 3.407953 21 22 23 21 O 0.000000 22 O 2.242295 0.000000 23 O 2.233886 4.444445 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 0.843978 -0.660264 1.443901 2 6 0 1.297949 -1.346107 0.319039 3 6 0 1.330416 1.374083 0.269722 4 6 0 0.869241 0.738542 1.419650 5 1 0 0.329440 -1.191812 2.258539 6 1 0 0.385039 1.313763 2.223460 7 6 0 -0.271369 -0.698498 -1.014879 8 1 0 0.148999 -1.343824 -1.790679 9 6 0 -0.295692 0.710740 -1.021642 10 1 0 0.108448 1.364190 -1.798560 11 1 0 1.198858 2.461708 0.149694 12 1 0 1.134753 -2.432095 0.230470 13 6 0 2.398046 0.744110 -0.559122 14 1 0 2.292536 1.066699 -1.629424 15 1 0 3.387963 1.145991 -0.204344 16 6 0 2.419252 -0.776970 -0.480019 17 1 0 2.424449 -1.215548 -1.512727 18 1 0 3.376931 -1.106279 0.013235 19 6 0 -1.486679 1.132084 -0.235631 20 6 0 -1.457167 -1.150718 -0.227604 21 8 0 -2.153532 -0.018895 0.232951 22 8 0 -1.934482 -2.241584 0.034058 23 8 0 -1.996393 2.202378 0.055470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576662 0.8525806 0.6465931 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 468.1452436792 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) = -0.512268090762E-01 A.U. after 15 cycles Convg = 0.3524D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001146935 0.000614634 0.000589664 2 6 -0.002515171 0.000374562 -0.000517326 3 6 -0.001425263 -0.002460862 0.000153476 4 6 0.000843458 0.000639692 0.000603498 5 1 -0.000093818 -0.000001283 0.000025660 6 1 0.000020623 0.000072538 -0.000013488 7 6 -0.000207807 0.002103436 -0.002651841 8 1 -0.000705759 0.000517277 0.000654686 9 6 0.001315602 -0.002619843 0.001197832 10 1 -0.000023293 -0.000245988 0.000442765 11 1 0.000282414 -0.000127270 -0.000105087 12 1 0.000153245 -0.000261595 -0.000097183 13 6 0.000544097 0.000284691 -0.000397820 14 1 -0.000070191 0.000245928 0.000023825 15 1 -0.000301779 -0.000217940 -0.000122014 16 6 0.000009684 0.000512716 -0.000245161 17 1 0.000085471 0.000165669 -0.000399526 18 1 0.000257734 0.000118428 0.000322570 19 6 0.000284771 -0.001101192 -0.000200135 20 6 0.003792297 0.005480331 0.004165397 21 8 -0.001340286 -0.001197196 -0.002415673 22 8 -0.001925483 -0.002223823 -0.001938164 23 8 -0.000127477 -0.000672912 0.000924044 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480331 RMS 0.001366942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003120164 RMS 0.000551670 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 28 30 33 34 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11594 -0.00539 0.00134 0.00656 0.00981 Eigenvalues --- 0.01209 0.01410 0.01588 0.01671 0.01963 Eigenvalues --- 0.02178 0.02378 0.02678 0.03101 0.03188 Eigenvalues --- 0.03382 0.03548 0.03730 0.03735 0.04197 Eigenvalues --- 0.04263 0.04677 0.04882 0.05245 0.05853 Eigenvalues --- 0.05971 0.06778 0.07278 0.07386 0.07533 Eigenvalues --- 0.08236 0.09097 0.09272 0.09534 0.09717 Eigenvalues --- 0.10353 0.12222 0.14915 0.16954 0.22777 Eigenvalues --- 0.26813 0.28254 0.32210 0.34168 0.35004 Eigenvalues --- 0.36546 0.38158 0.39605 0.39848 0.39878 Eigenvalues --- 0.40051 0.40163 0.40228 0.40636 0.42558 Eigenvalues --- 0.44407 0.45579 0.46823 0.50377 0.57336 Eigenvalues --- 0.60595 1.10913 1.14492 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.65435 -0.58487 0.18512 0.13826 -0.12952 R1 D54 D46 D6 D45 1 0.11450 0.08092 0.07901 0.07555 0.07528 RFO step: Lambda0=2.113115412D-05 Lambda=-5.39624045D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06709872 RMS(Int)= 0.00244967 Iteration 2 RMS(Cart)= 0.00313687 RMS(Int)= 0.00100808 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00100806 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 -0.00129 0.00000 0.00314 0.00357 2.63686 R2 2.64419 -0.00069 0.00000 -0.01346 -0.01310 2.63108 R3 2.07950 0.00003 0.00000 0.00024 0.00024 2.07974 R4 4.08001 0.00056 0.00000 -0.20329 -0.20265 3.87736 R5 2.08200 0.00030 0.00000 0.00515 0.00515 2.08715 R6 2.81546 -0.00003 0.00000 0.00918 0.00950 2.82496 R7 2.63136 -0.00164 0.00000 -0.00647 -0.00656 2.62480 R8 4.11937 0.00025 0.00000 0.07747 0.07636 4.19574 R9 2.08268 -0.00013 0.00000 -0.00080 -0.00080 2.08188 R10 2.81796 -0.00100 0.00000 -0.01029 -0.01024 2.80772 R11 2.07994 0.00002 0.00000 0.00049 0.00049 2.08043 R12 2.06579 -0.00025 0.00000 0.00486 0.00486 2.07065 R13 2.66350 -0.00312 0.00000 -0.00934 -0.00997 2.65353 R14 2.82223 -0.00100 0.00000 -0.02239 -0.02198 2.80025 R15 2.06485 0.00000 0.00000 -0.00377 -0.00377 2.06108 R16 2.81169 0.00024 0.00000 -0.00205 -0.00244 2.80925 R17 2.12184 0.00007 0.00000 0.00151 0.00151 2.12335 R18 2.12736 0.00004 0.00000 0.00002 0.00002 2.12738 R19 2.87859 -0.00105 0.00000 -0.00546 -0.00505 2.87354 R20 2.12026 -0.00006 0.00000 -0.00142 -0.00142 2.11883 R21 2.12869 0.00004 0.00000 0.00021 0.00021 2.12889 R22 4.31426 -0.00237 0.00000 -0.03655 -0.03666 4.27760 R23 2.66513 0.00115 0.00000 -0.00019 -0.00025 2.66487 R24 2.30676 -0.00100 0.00000 -0.00413 -0.00413 2.30264 R25 2.65778 0.00109 0.00000 -0.00304 -0.00291 2.65487 R26 2.30383 0.00245 0.00000 0.01107 0.01107 2.31489 A1 2.06253 -0.00009 0.00000 -0.00961 -0.00920 2.05333 A2 2.10852 0.00008 0.00000 -0.00100 -0.00126 2.10726 A3 2.09921 0.00001 0.00000 0.00854 0.00828 2.10748 A4 1.68535 0.00016 0.00000 0.02011 0.02019 1.70554 A5 2.09645 0.00002 0.00000 0.00633 0.00601 2.10245 A6 2.08302 0.00019 0.00000 -0.00697 -0.00828 2.07474 A7 1.70957 -0.00001 0.00000 -0.02179 -0.02092 1.68865 A8 1.67207 -0.00039 0.00000 0.04922 0.04860 1.72067 A9 2.03186 -0.00012 0.00000 -0.01837 -0.01806 2.01381 A10 1.67425 0.00020 0.00000 0.01251 0.01260 1.68685 A11 2.09535 -0.00015 0.00000 -0.00922 -0.00971 2.08564 A12 2.09823 0.00067 0.00000 0.02722 0.02677 2.12499 A13 1.71807 -0.00003 0.00000 0.01677 0.01782 1.73589 A14 1.64712 -0.00033 0.00000 -0.07353 -0.07425 1.57287 A15 2.02844 -0.00045 0.00000 -0.00182 -0.00187 2.02657 A16 2.06754 -0.00013 0.00000 -0.00232 -0.00242 2.06512 A17 2.09654 0.00012 0.00000 0.00423 0.00421 2.10075 A18 2.10630 0.00001 0.00000 -0.00190 -0.00182 2.10448 A19 1.55268 0.00005 0.00000 0.04466 0.04627 1.59895 A20 1.89169 -0.00013 0.00000 0.00759 0.00447 1.89615 A21 1.73210 -0.00021 0.00000 0.05250 0.05388 1.78598 A22 2.20615 -0.00034 0.00000 -0.03383 -0.03478 2.17137 A23 2.09518 0.00013 0.00000 -0.00869 -0.01308 2.08210 A24 1.86667 0.00035 0.00000 -0.00998 -0.01036 1.85632 A25 1.86350 0.00020 0.00000 -0.00315 -0.00577 1.85772 A26 1.53411 -0.00003 0.00000 -0.01315 -0.01193 1.52219 A27 1.77010 -0.00044 0.00000 -0.03177 -0.03078 1.73932 A28 2.20802 -0.00004 0.00000 0.01617 0.01558 2.22360 A29 1.86964 0.00001 0.00000 0.00262 0.00304 1.87268 A30 2.09708 0.00015 0.00000 0.00427 0.00336 2.10045 A31 1.91896 -0.00009 0.00000 -0.00295 -0.00272 1.91624 A32 1.87925 0.00010 0.00000 0.01558 0.01571 1.89496 A33 1.98554 -0.00028 0.00000 -0.01702 -0.01752 1.96802 A34 1.85508 0.00002 0.00000 -0.00535 -0.00544 1.84964 A35 1.91526 0.00029 0.00000 0.00972 0.00924 1.92450 A36 1.90484 -0.00003 0.00000 0.00080 0.00161 1.90645 A37 1.98103 -0.00016 0.00000 -0.00041 -0.00109 1.97994 A38 1.92603 -0.00003 0.00000 -0.00444 -0.00424 1.92179 A39 1.86851 0.00026 0.00000 0.00394 0.00413 1.87263 A40 1.92047 0.00007 0.00000 0.00753 0.00733 1.92781 A41 1.90339 -0.00012 0.00000 -0.01265 -0.01202 1.89137 A42 1.85962 0.00000 0.00000 0.00614 0.00606 1.86568 A43 1.27485 -0.00035 0.00000 -0.00465 -0.00487 1.26997 A44 1.89959 0.00098 0.00000 0.00563 0.00523 1.90482 A45 2.35819 -0.00039 0.00000 -0.01857 -0.01873 2.33946 A46 2.64935 0.00075 0.00000 0.02423 0.02428 2.67363 A47 2.02516 -0.00058 0.00000 0.01370 0.01370 2.03886 A48 1.27201 -0.00001 0.00000 0.01210 0.01214 1.28415 A49 1.89871 0.00134 0.00000 0.02324 0.02320 1.92191 A50 2.33914 0.00093 0.00000 0.03233 0.03113 2.37027 A51 2.66902 -0.00087 0.00000 -0.03922 -0.04030 2.62872 A52 2.04423 -0.00223 0.00000 -0.05296 -0.05327 1.99096 D1 -1.15789 0.00013 0.00000 -0.04751 -0.04671 -1.20460 D2 -2.95842 0.00004 0.00000 -0.03585 -0.03612 -2.99454 D3 0.59537 -0.00019 0.00000 0.02037 0.02023 0.61560 D4 1.81205 0.00012 0.00000 -0.06031 -0.05961 1.75243 D5 0.01152 0.00003 0.00000 -0.04864 -0.04902 -0.03750 D6 -2.71788 -0.00020 0.00000 0.00758 0.00733 -2.71055 D7 0.01326 -0.00009 0.00000 -0.00190 -0.00192 0.01134 D8 2.98476 -0.00010 0.00000 -0.00199 -0.00233 2.98243 D9 -2.95762 -0.00009 0.00000 0.01178 0.01196 -2.94567 D10 0.01387 -0.00009 0.00000 0.01169 0.01155 0.02542 D11 -3.07044 -0.00031 0.00000 0.08688 0.08705 -2.98339 D12 0.97389 0.00007 0.00000 0.10335 0.10391 1.07780 D13 -0.97096 -0.00019 0.00000 0.08988 0.09032 -0.88064 D14 -0.94569 -0.00025 0.00000 0.09333 0.09314 -0.85255 D15 3.09864 0.00013 0.00000 0.10980 0.11000 -3.07454 D16 1.15380 -0.00013 0.00000 0.09633 0.09641 1.25021 D17 1.10957 -0.00046 0.00000 0.08076 0.08041 1.18998 D18 -1.12928 -0.00008 0.00000 0.09724 0.09727 -1.03202 D19 -3.07413 -0.00034 0.00000 0.08377 0.08368 -2.99045 D20 -0.62217 0.00022 0.00000 -0.06183 -0.06223 -0.68439 D21 -2.78712 0.00028 0.00000 -0.06801 -0.06779 -2.85492 D22 1.47901 0.00016 0.00000 -0.07519 -0.07508 1.40392 D23 1.13872 0.00021 0.00000 -0.01070 -0.01159 1.12713 D24 -1.02623 0.00027 0.00000 -0.01688 -0.01716 -1.04339 D25 -3.04329 0.00015 0.00000 -0.02406 -0.02445 -3.06773 D26 2.91674 -0.00003 0.00000 -0.01324 -0.01411 2.90263 D27 0.75178 0.00002 0.00000 -0.01942 -0.01968 0.73211 D28 -1.26527 -0.00010 0.00000 -0.02660 -0.02696 -1.29224 D29 1.15072 -0.00010 0.00000 -0.06342 -0.06479 1.08592 D30 -1.81979 -0.00011 0.00000 -0.06395 -0.06499 -1.88479 D31 2.95413 -0.00005 0.00000 -0.03812 -0.03847 2.91566 D32 -0.01638 -0.00005 0.00000 -0.03865 -0.03867 -0.05505 D33 -0.56983 0.00004 0.00000 0.01004 0.01028 -0.55955 D34 2.74284 0.00003 0.00000 0.00951 0.01008 2.75293 D35 -1.03721 0.00000 0.00000 0.10348 0.10310 -0.93411 D36 3.01817 0.00002 0.00000 0.09154 0.09175 3.10992 D37 0.91753 -0.00010 0.00000 0.09237 0.09242 1.00995 D38 3.12314 0.00012 0.00000 0.10645 0.10596 -3.05409 D39 0.89533 0.00014 0.00000 0.09451 0.09461 0.98994 D40 -1.20531 0.00002 0.00000 0.09534 0.09528 -1.11003 D41 1.07511 0.00066 0.00000 0.12077 0.12026 1.19537 D42 -1.15270 0.00068 0.00000 0.10883 0.10891 -1.04379 D43 3.02984 0.00056 0.00000 0.10966 0.10958 3.13943 D44 2.64848 0.00007 0.00000 -0.05303 -0.05383 2.59465 D45 -1.62075 0.00010 0.00000 -0.05231 -0.05303 -1.67378 D46 0.49253 -0.00004 0.00000 -0.05114 -0.05125 0.44128 D47 0.91252 -0.00008 0.00000 -0.02806 -0.02657 0.88595 D48 2.92648 -0.00005 0.00000 -0.02734 -0.02577 2.90071 D49 -1.24342 -0.00019 0.00000 -0.02617 -0.02400 -1.26742 D50 -0.86138 0.00020 0.00000 -0.00854 -0.00857 -0.86995 D51 1.15258 0.00024 0.00000 -0.00782 -0.00777 1.14481 D52 -3.01733 0.00009 0.00000 -0.00665 -0.00599 -3.02332 D53 0.03793 -0.00014 0.00000 -0.11085 -0.11069 -0.07276 D54 1.78506 -0.00003 0.00000 -0.12364 -0.12447 1.66059 D55 -1.84723 0.00027 0.00000 -0.07483 -0.07497 -1.92220 D56 -1.75607 0.00008 0.00000 -0.15991 -0.15786 -1.91393 D57 -0.00895 0.00019 0.00000 -0.17270 -0.17163 -0.18057 D58 2.64195 0.00049 0.00000 -0.12389 -0.12214 2.51982 D59 1.89070 -0.00027 0.00000 -0.05261 -0.05225 1.83846 D60 -2.64536 -0.00017 0.00000 -0.06540 -0.06602 -2.71137 D61 0.00554 0.00013 0.00000 -0.01658 -0.01652 -0.01098 D62 1.96096 -0.00020 0.00000 0.03691 0.03417 1.99513 D63 1.95152 -0.00048 0.00000 0.02625 0.02458 1.97611 D64 -1.24370 0.00023 0.00000 0.08804 0.08955 -1.15414 D65 -2.67845 -0.00025 0.00000 0.11860 0.11750 -2.56095 D66 -2.68789 -0.00053 0.00000 0.10794 0.10792 -2.57997 D67 0.40008 0.00018 0.00000 0.16973 0.17289 0.57297 D68 -0.00361 -0.00009 0.00000 0.01080 0.01079 0.00718 D69 -0.01305 -0.00037 0.00000 0.00014 0.00121 -0.01184 D70 3.07492 0.00034 0.00000 0.06193 0.06618 3.14110 D71 -1.95369 -0.00013 0.00000 0.02650 0.02864 -1.92505 D72 -1.94639 0.00009 0.00000 0.04335 0.04446 -1.90194 D73 1.22129 -0.00042 0.00000 0.00445 0.00769 1.22897 D74 -0.00363 -0.00009 0.00000 0.01083 0.01085 0.00722 D75 0.00367 0.00014 0.00000 0.02768 0.02666 0.03033 D76 -3.11183 -0.00037 0.00000 -0.01121 -0.01011 -3.12194 D77 2.68456 0.00013 0.00000 0.05997 0.06028 2.74484 D78 2.69185 0.00035 0.00000 0.07682 0.07609 2.76795 D79 -0.42365 -0.00016 0.00000 0.03793 0.03932 -0.38433 D80 0.08483 -0.00004 0.00000 0.07359 0.07358 0.15841 D81 2.25280 -0.00015 0.00000 0.07327 0.07287 2.32567 D82 -1.99650 -0.00018 0.00000 0.07762 0.07731 -1.91919 D83 -2.07313 0.00005 0.00000 0.08232 0.08276 -1.99037 D84 0.09484 -0.00005 0.00000 0.08200 0.08205 0.17689 D85 2.12873 -0.00009 0.00000 0.08635 0.08649 2.21522 D86 2.18375 -0.00012 0.00000 0.08283 0.08317 2.26692 D87 -1.93146 -0.00023 0.00000 0.08251 0.08246 -1.84901 D88 0.10242 -0.00026 0.00000 0.08686 0.08690 0.18932 D89 0.00342 0.00008 0.00000 -0.01022 -0.01023 -0.00681 D90 -3.03845 -0.00086 0.00000 -0.10204 -0.09905 -3.13750 D91 3.09515 0.00042 0.00000 0.01953 0.01983 3.11498 D92 0.05328 -0.00052 0.00000 -0.07229 -0.06899 -0.01571 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.336044 0.001800 NO RMS Displacement 0.067573 0.001200 NO Predicted change in Energy=-1.834324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153832 0.171618 -0.808644 2 6 0 -2.057446 -0.100532 0.010456 3 6 0 -2.779564 2.478888 -0.319526 4 6 0 -3.525557 1.503765 -0.969063 5 1 0 -3.592605 -0.615077 -1.440942 6 1 0 -4.283248 1.783902 -1.717020 7 6 0 -0.605147 0.699542 -1.198116 8 1 0 0.190403 0.288560 -0.566575 9 6 0 -0.861182 2.070653 -1.360120 10 1 0 -0.436340 2.896104 -0.787656 11 1 0 -2.913229 3.537215 -0.594816 12 1 0 -1.636361 -1.120291 0.061863 13 6 0 -2.127423 2.221211 0.990383 14 1 0 -1.182687 2.824237 1.070225 15 1 0 -2.804426 2.596236 1.807916 16 6 0 -1.832591 0.747379 1.220923 17 1 0 -0.785309 0.611528 1.597649 18 1 0 -2.522298 0.369311 2.027466 19 6 0 -1.292387 2.276461 -2.767832 20 6 0 -0.895108 0.063574 -2.504745 21 8 0 -1.330919 1.030127 -3.426471 22 8 0 -0.855251 -1.074721 -2.955628 23 8 0 -1.609855 3.254098 -3.422193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.388055 2.698842 0.000000 4 C 1.392310 2.385073 1.388982 0.000000 5 H 1.100551 2.174403 3.389872 2.171786 0.000000 6 H 2.167992 3.389611 2.167271 1.100914 2.511635 7 C 2.631765 2.051813 2.943821 3.037768 3.272934 8 H 3.355023 2.353121 3.698550 3.930277 3.986505 9 C 3.027656 2.832590 2.220288 2.751941 3.831494 10 H 3.848119 3.499256 2.425678 3.393343 4.766255 11 H 3.380955 3.785752 1.101683 2.156369 4.291738 12 H 2.174748 1.104475 3.795585 3.393750 2.518045 13 C 2.913904 2.521040 1.485781 2.511759 4.012808 14 H 3.801571 3.231499 2.144922 3.375112 4.893112 15 H 3.584304 3.325867 2.130821 3.070038 4.635605 16 C 2.489240 1.494905 2.503571 2.869546 3.469792 17 H 3.404947 2.155119 3.337611 3.859152 4.314916 18 H 2.912291 2.122539 3.166209 3.357485 3.760908 19 C 3.425457 3.735544 2.871736 2.969793 3.925892 20 C 2.826706 2.775644 3.762991 3.369233 2.978042 21 O 3.303494 3.690352 3.721638 3.328607 3.429905 22 O 3.383249 3.345440 4.824951 4.210173 3.162065 23 O 4.326221 4.820473 3.405248 3.570914 4.777779 6 7 8 9 10 6 H 0.000000 7 C 3.869564 0.000000 8 H 4.855217 1.095742 0.000000 9 C 3.452556 1.404188 2.216168 0.000000 10 H 4.110890 2.240950 2.690905 1.090676 0.000000 11 H 2.492068 3.707236 4.493004 2.635790 2.565772 12 H 4.313325 2.441873 2.390996 3.578416 4.277050 13 C 3.488388 3.069581 3.395817 2.674116 2.544929 14 H 4.297035 3.161210 3.315742 2.564728 2.003477 15 H 3.907937 4.179773 4.464591 3.753516 3.526294 16 C 3.963787 2.713053 2.738278 3.058835 3.255907 17 H 4.959543 2.802946 2.395868 3.298969 3.321257 18 H 4.373007 3.766816 3.754240 4.138794 4.319817 19 C 3.208125 2.328729 3.316014 1.486589 2.244520 20 C 3.880662 1.481827 2.232814 2.310775 3.343963 21 O 3.493802 2.366770 3.323154 2.360753 3.353429 22 O 4.632175 2.509862 2.942703 3.526904 4.543460 23 O 3.495157 3.532947 4.493318 2.492629 2.906214 11 12 13 14 15 11 H 0.000000 12 H 4.873806 0.000000 13 C 2.205042 3.502703 0.000000 14 H 2.505089 4.096574 1.123629 0.000000 15 H 2.582711 4.269151 1.125760 1.796165 0.000000 16 C 3.499696 2.206834 1.520610 2.181381 2.169630 17 H 4.230199 2.466196 2.181999 2.309148 2.839033 18 H 4.130957 2.620572 2.158936 2.955932 2.255436 19 C 2.989754 4.434344 3.850261 3.878501 4.829698 20 C 4.448238 2.922066 4.288346 4.525966 5.353402 21 O 4.099691 4.109266 4.643457 4.843664 5.658862 22 O 5.574824 3.117284 5.296469 5.613962 6.321910 23 O 3.126180 5.592372 4.561311 4.533109 5.404981 16 17 18 19 20 16 C 0.000000 17 H 1.121239 0.000000 18 H 1.126563 1.805697 0.000000 19 C 4.305819 4.699633 5.305166 0.000000 20 C 3.902187 4.140283 4.825160 2.263606 0.000000 21 O 4.682937 5.070966 5.621521 1.410191 1.404897 22 O 4.660345 4.855991 5.449358 3.384785 1.224989 23 O 5.281267 5.732527 6.233245 1.218503 3.395882 21 22 23 21 O 0.000000 22 O 2.208696 0.000000 23 O 2.241399 4.418799 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 0.829192 -0.807752 1.377290 2 6 0 1.268096 -1.362782 0.174644 3 6 0 1.328283 1.323893 0.423452 4 6 0 0.869447 0.578390 1.501861 5 1 0 0.307518 -1.424949 2.124375 6 1 0 0.398509 1.073470 2.365068 7 6 0 -0.264138 -0.692166 -1.013830 8 1 0 0.076477 -1.307986 -1.853710 9 6 0 -0.257237 0.711979 -1.005312 10 1 0 0.213953 1.376578 -1.730475 11 1 0 1.171468 2.414297 0.411835 12 1 0 1.128790 -2.439343 -0.029010 13 6 0 2.367473 0.802739 -0.501766 14 1 0 2.201278 1.217173 -1.532865 15 1 0 3.370576 1.191119 -0.169680 16 6 0 2.407997 -0.716715 -0.545054 17 1 0 2.448326 -1.077561 -1.605874 18 1 0 3.357454 -1.060876 -0.045826 19 6 0 -1.458324 1.155307 -0.249801 20 6 0 -1.463192 -1.108294 -0.249030 21 8 0 -2.152320 0.021862 0.221697 22 8 0 -1.975669 -2.174467 0.069154 23 8 0 -1.927002 2.243916 0.033078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659049 0.8616766 0.6556534 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 469.5283252475 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) = -0.491636134731E-01 A.U. after 16 cycles Convg = 0.2694D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006324089 -0.000041097 -0.004210790 2 6 0.010853032 -0.002197879 0.003327006 3 6 0.008495752 0.005937330 -0.003298618 4 6 -0.003531636 -0.003128393 -0.002718308 5 1 -0.000885092 -0.000217426 0.000639767 6 1 -0.000264760 0.000067950 0.000082014 7 6 0.005079817 -0.007290079 0.009901414 8 1 0.000391539 -0.000717327 0.001565761 9 6 -0.009286634 0.014905478 -0.002244400 10 1 0.003010819 0.000133557 -0.001621085 11 1 0.000287109 0.000917644 -0.000129625 12 1 -0.002577031 -0.000932458 0.000240703 13 6 -0.001009801 -0.000546711 0.003055158 14 1 -0.000500335 0.000087916 0.002118527 15 1 -0.000723202 -0.000275172 -0.000392525 16 6 -0.000969408 -0.001742293 0.001476163 17 1 0.000193859 0.000599281 -0.000458926 18 1 0.000853947 -0.001019001 0.000182603 19 6 -0.001938951 0.000142634 0.003989544 20 6 -0.003477258 -0.018539080 -0.015526812 21 8 0.001362885 0.007403706 0.002013079 22 8 0.002145597 0.003032838 0.006412304 23 8 -0.001186160 0.003418581 -0.004402953 ------------------------------------------------------------------- Cartesian Forces: Max 0.018539080 RMS 0.004881019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011706104 RMS 0.001999260 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11599 0.00071 0.00269 0.00678 0.00991 Eigenvalues --- 0.01221 0.01418 0.01586 0.01678 0.01988 Eigenvalues --- 0.02200 0.02429 0.02675 0.03158 0.03198 Eigenvalues --- 0.03389 0.03524 0.03733 0.03752 0.04191 Eigenvalues --- 0.04256 0.04678 0.04879 0.05233 0.05898 Eigenvalues --- 0.06011 0.06779 0.07113 0.07387 0.07534 Eigenvalues --- 0.08246 0.09121 0.09195 0.09514 0.09616 Eigenvalues --- 0.10380 0.12280 0.14975 0.16939 0.22727 Eigenvalues --- 0.26886 0.28273 0.32235 0.34140 0.34924 Eigenvalues --- 0.36643 0.38228 0.39602 0.39843 0.39893 Eigenvalues --- 0.40051 0.40178 0.40232 0.40643 0.42790 Eigenvalues --- 0.44418 0.45613 0.46824 0.50366 0.57208 Eigenvalues --- 0.60813 1.10849 1.14510 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.64155 -0.60435 0.18484 0.13939 -0.13001 R1 D66 D58 D6 D3 1 0.11213 0.07805 -0.07722 0.07564 0.07470 RFO step: Lambda0=4.359286745D-04 Lambda=-3.69552735D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03174991 RMS(Int)= 0.00066078 Iteration 2 RMS(Cart)= 0.00072517 RMS(Int)= 0.00037842 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00037842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63686 0.00778 0.00000 0.00012 0.00042 2.63728 R2 2.63108 0.00117 0.00000 0.00861 0.00881 2.63989 R3 2.07974 0.00014 0.00000 -0.00013 -0.00013 2.07961 R4 3.87736 -0.00022 0.00000 0.14883 0.14920 4.02657 R5 2.08715 -0.00011 0.00000 -0.00271 -0.00271 2.08444 R6 2.82496 0.00114 0.00000 -0.00602 -0.00605 2.81891 R7 2.62480 0.00645 0.00000 0.00667 0.00656 2.63136 R8 4.19574 -0.00308 0.00000 -0.04113 -0.04165 4.15409 R9 2.08188 0.00088 0.00000 0.00088 0.00088 2.08276 R10 2.80772 0.00489 0.00000 0.00902 0.00908 2.81680 R11 2.08043 0.00014 0.00000 -0.00005 -0.00005 2.08038 R12 2.07065 0.00146 0.00000 -0.00253 -0.00253 2.06812 R13 2.65353 0.01171 0.00000 0.01076 0.01062 2.66415 R14 2.80025 0.00770 0.00000 0.02756 0.02769 2.82793 R15 2.06108 0.00042 0.00000 0.00204 0.00204 2.06311 R16 2.80925 0.00011 0.00000 -0.00499 -0.00509 2.80416 R17 2.12335 -0.00022 0.00000 -0.00109 -0.00109 2.12226 R18 2.12738 0.00006 0.00000 -0.00002 -0.00002 2.12735 R19 2.87354 0.00361 0.00000 0.00426 0.00428 2.87782 R20 2.11883 -0.00005 0.00000 0.00097 0.00097 2.11980 R21 2.12889 -0.00005 0.00000 -0.00008 -0.00008 2.12881 R22 4.27760 0.00890 0.00000 0.02285 0.02282 4.30042 R23 2.66487 -0.00299 0.00000 -0.00137 -0.00145 2.66343 R24 2.30264 0.00542 0.00000 0.00579 0.00579 2.30843 R25 2.65487 0.00236 0.00000 0.00213 0.00216 2.65703 R26 2.31489 -0.00511 0.00000 -0.01037 -0.01037 2.30452 A1 2.05333 -0.00027 0.00000 0.00540 0.00568 2.05901 A2 2.10726 0.00038 0.00000 0.00200 0.00183 2.10909 A3 2.10748 -0.00010 0.00000 -0.00568 -0.00582 2.10167 A4 1.70554 -0.00085 0.00000 -0.02761 -0.02725 1.67828 A5 2.10245 -0.00042 0.00000 -0.00954 -0.00954 2.09291 A6 2.07474 -0.00087 0.00000 0.00633 0.00552 2.08026 A7 1.68865 0.00104 0.00000 0.01998 0.01985 1.70851 A8 1.72067 0.00118 0.00000 -0.02065 -0.02071 1.69996 A9 2.01381 0.00071 0.00000 0.01623 0.01648 2.03029 A10 1.68685 -0.00009 0.00000 -0.00383 -0.00364 1.68322 A11 2.08564 0.00031 0.00000 0.00422 0.00409 2.08972 A12 2.12499 -0.00218 0.00000 -0.01995 -0.02038 2.10462 A13 1.73589 -0.00084 0.00000 -0.02105 -0.02106 1.71483 A14 1.57287 0.00207 0.00000 0.05280 0.05291 1.62578 A15 2.02657 0.00148 0.00000 0.00655 0.00666 2.03323 A16 2.06512 0.00086 0.00000 0.00260 0.00249 2.06760 A17 2.10075 -0.00035 0.00000 -0.00228 -0.00223 2.09852 A18 2.10448 -0.00045 0.00000 0.00023 0.00029 2.10476 A19 1.59895 -0.00040 0.00000 -0.03392 -0.03344 1.56551 A20 1.89615 0.00040 0.00000 0.00041 -0.00017 1.89598 A21 1.78598 0.00044 0.00000 -0.02350 -0.02342 1.76257 A22 2.17137 0.00070 0.00000 0.01954 0.01916 2.19053 A23 2.08210 0.00095 0.00000 0.01351 0.01227 2.09437 A24 1.85632 -0.00178 0.00000 0.00274 0.00265 1.85896 A25 1.85772 -0.00069 0.00000 0.00044 0.00000 1.85772 A26 1.52219 0.00085 0.00000 0.01544 0.01548 1.53767 A27 1.73932 0.00039 0.00000 0.00931 0.00944 1.74876 A28 2.22360 -0.00073 0.00000 -0.03176 -0.03171 2.19190 A29 1.87268 -0.00008 0.00000 -0.00060 -0.00053 1.87215 A30 2.10045 0.00058 0.00000 0.02188 0.02150 2.12194 A31 1.91624 0.00067 0.00000 0.00363 0.00375 1.91999 A32 1.89496 -0.00042 0.00000 -0.00982 -0.00973 1.88522 A33 1.96802 0.00056 0.00000 0.01106 0.01075 1.97877 A34 1.84964 -0.00020 0.00000 0.00140 0.00135 1.85099 A35 1.92450 -0.00092 0.00000 -0.00767 -0.00772 1.91678 A36 1.90645 0.00026 0.00000 0.00073 0.00096 1.90741 A37 1.97994 0.00076 0.00000 0.00368 0.00321 1.98315 A38 1.92179 0.00052 0.00000 0.00352 0.00367 1.92546 A39 1.87263 -0.00125 0.00000 -0.00568 -0.00557 1.86706 A40 1.92781 -0.00094 0.00000 -0.00804 -0.00795 1.91986 A41 1.89137 0.00086 0.00000 0.01016 0.01035 1.90172 A42 1.86568 0.00002 0.00000 -0.00386 -0.00391 1.86178 A43 1.26997 0.00210 0.00000 0.00726 0.00723 1.27720 A44 1.90482 -0.00011 0.00000 0.00088 0.00081 1.90563 A45 2.33946 0.00065 0.00000 0.01829 0.01824 2.35770 A46 2.67363 -0.00275 0.00000 -0.02571 -0.02569 2.64795 A47 2.03886 -0.00053 0.00000 -0.01906 -0.01901 2.01985 A48 1.28415 -0.00023 0.00000 -0.00941 -0.00936 1.27479 A49 1.92191 -0.00394 0.00000 -0.01681 -0.01682 1.90509 A50 2.37027 -0.00272 0.00000 -0.03005 -0.03024 2.34003 A51 2.62872 0.00294 0.00000 0.03915 0.03868 2.66740 A52 1.99096 0.00666 0.00000 0.04715 0.04693 2.03788 D1 -1.20460 0.00054 0.00000 0.02563 0.02551 -1.17909 D2 -2.99454 -0.00004 0.00000 0.02188 0.02142 -2.97312 D3 0.61560 0.00118 0.00000 -0.01354 -0.01367 0.60193 D4 1.75243 0.00059 0.00000 0.03541 0.03548 1.78791 D5 -0.03750 0.00001 0.00000 0.03166 0.03139 -0.00611 D6 -2.71055 0.00123 0.00000 -0.00376 -0.00370 -2.71425 D7 0.01134 -0.00013 0.00000 -0.00048 -0.00044 0.01090 D8 2.98243 0.00022 0.00000 0.00317 0.00323 2.98566 D9 -2.94567 -0.00023 0.00000 -0.01111 -0.01120 -2.95687 D10 0.02542 0.00012 0.00000 -0.00747 -0.00753 0.01788 D11 -2.98339 -0.00002 0.00000 -0.02606 -0.02595 -3.00934 D12 1.07780 -0.00073 0.00000 -0.03246 -0.03228 1.04552 D13 -0.88064 0.00092 0.00000 -0.02502 -0.02470 -0.90534 D14 -0.85255 -0.00040 0.00000 -0.03744 -0.03755 -0.89010 D15 -3.07454 -0.00111 0.00000 -0.04385 -0.04389 -3.11843 D16 1.25021 0.00054 0.00000 -0.03640 -0.03631 1.21390 D17 1.18998 0.00082 0.00000 -0.02042 -0.02057 1.16941 D18 -1.03202 0.00011 0.00000 -0.02683 -0.02691 -1.05892 D19 -2.99045 0.00176 0.00000 -0.01938 -0.01933 -3.00978 D20 -0.68439 -0.00054 0.00000 0.04963 0.04951 -0.63489 D21 -2.85492 -0.00026 0.00000 0.05478 0.05475 -2.80016 D22 1.40392 0.00014 0.00000 0.06068 0.06059 1.46451 D23 1.12713 -0.00108 0.00000 0.00645 0.00654 1.13368 D24 -1.04339 -0.00080 0.00000 0.01159 0.01179 -1.03160 D25 -3.06773 -0.00040 0.00000 0.01750 0.01762 -3.05011 D26 2.90263 0.00089 0.00000 0.02258 0.02234 2.92497 D27 0.73211 0.00117 0.00000 0.02773 0.02759 0.75970 D28 -1.29224 0.00157 0.00000 0.03363 0.03342 -1.25882 D29 1.08592 0.00132 0.00000 0.04534 0.04524 1.13116 D30 -1.88479 0.00095 0.00000 0.04194 0.04181 -1.84298 D31 2.91566 0.00035 0.00000 0.01928 0.01922 2.93488 D32 -0.05505 -0.00001 0.00000 0.01588 0.01579 -0.03925 D33 -0.55955 -0.00073 0.00000 -0.01168 -0.01144 -0.57098 D34 2.75293 -0.00109 0.00000 -0.01508 -0.01487 2.73806 D35 -0.93411 -0.00061 0.00000 -0.03632 -0.03628 -0.97039 D36 3.10992 -0.00001 0.00000 -0.00805 -0.00803 3.10188 D37 1.00995 -0.00075 0.00000 -0.03327 -0.03322 0.97673 D38 -3.05409 -0.00071 0.00000 -0.03467 -0.03477 -3.08885 D39 0.98994 -0.00011 0.00000 -0.00640 -0.00652 0.98342 D40 -1.11003 -0.00085 0.00000 -0.03162 -0.03170 -1.14173 D41 1.19537 -0.00253 0.00000 -0.04943 -0.04923 1.14615 D42 -1.04379 -0.00193 0.00000 -0.02116 -0.02098 -1.06477 D43 3.13943 -0.00268 0.00000 -0.04638 -0.04616 3.09326 D44 2.59465 0.00115 0.00000 0.04706 0.04674 2.64138 D45 -1.67378 0.00104 0.00000 0.04522 0.04494 -1.62884 D46 0.44128 0.00144 0.00000 0.04648 0.04628 0.48756 D47 0.88595 0.00015 0.00000 0.02033 0.02086 0.90681 D48 2.90071 0.00004 0.00000 0.01849 0.01906 2.91977 D49 -1.26742 0.00045 0.00000 0.01975 0.02041 -1.24701 D50 -0.86995 -0.00008 0.00000 0.01688 0.01678 -0.85317 D51 1.14481 -0.00019 0.00000 0.01504 0.01498 1.15979 D52 -3.02332 0.00022 0.00000 0.01630 0.01633 -3.00699 D53 -0.07276 0.00053 0.00000 0.03415 0.03436 -0.03840 D54 1.66059 0.00078 0.00000 0.04154 0.04129 1.70188 D55 -1.92220 0.00041 0.00000 0.02378 0.02401 -1.89819 D56 -1.91393 0.00036 0.00000 0.06827 0.06884 -1.84509 D57 -0.18057 0.00061 0.00000 0.07567 0.07577 -0.10481 D58 2.51982 0.00024 0.00000 0.05791 0.05848 2.57830 D59 1.83846 0.00037 0.00000 0.00880 0.00885 1.84730 D60 -2.71137 0.00063 0.00000 0.01620 0.01577 -2.69560 D61 -0.01098 0.00025 0.00000 -0.00156 -0.00151 -0.01249 D62 1.99513 -0.00021 0.00000 -0.00736 -0.00796 1.98717 D63 1.97611 0.00049 0.00000 -0.00245 -0.00288 1.97323 D64 -1.15414 -0.00027 0.00000 -0.03754 -0.03613 -1.19028 D65 -2.56095 -0.00013 0.00000 -0.05762 -0.05819 -2.61914 D66 -2.57997 0.00057 0.00000 -0.05272 -0.05312 -2.63309 D67 0.57297 -0.00019 0.00000 -0.08780 -0.08637 0.48659 D68 0.00718 -0.00018 0.00000 0.00099 0.00095 0.00813 D69 -0.01184 0.00053 0.00000 0.00590 0.00603 -0.00581 D70 3.14110 -0.00024 0.00000 -0.02919 -0.02723 3.11387 D71 -1.92505 0.00046 0.00000 -0.00296 -0.00260 -1.92765 D72 -1.90194 -0.00028 0.00000 -0.00710 -0.00698 -1.90892 D73 1.22897 0.00077 0.00000 0.00570 0.00671 1.23568 D74 0.00722 -0.00016 0.00000 0.00104 0.00101 0.00823 D75 0.03033 -0.00090 0.00000 -0.00310 -0.00337 0.02696 D76 -3.12194 0.00015 0.00000 0.00969 0.01031 -3.11163 D77 2.74484 -0.00089 0.00000 -0.03090 -0.03121 2.71363 D78 2.76795 -0.00162 0.00000 -0.03504 -0.03559 2.73236 D79 -0.38433 -0.00058 0.00000 -0.02224 -0.02190 -0.40623 D80 0.15841 -0.00073 0.00000 -0.06206 -0.06207 0.09633 D81 2.32567 -0.00021 0.00000 -0.06092 -0.06103 2.26464 D82 -1.91919 -0.00022 0.00000 -0.06413 -0.06418 -1.98337 D83 -1.99037 -0.00132 0.00000 -0.06899 -0.06888 -2.05925 D84 0.17689 -0.00080 0.00000 -0.06785 -0.06783 0.10905 D85 2.21522 -0.00081 0.00000 -0.07106 -0.07099 2.14423 D86 2.26692 -0.00070 0.00000 -0.06674 -0.06669 2.20023 D87 -1.84901 -0.00019 0.00000 -0.06560 -0.06564 -1.91465 D88 0.18932 -0.00019 0.00000 -0.06881 -0.06880 0.12052 D89 -0.00681 0.00014 0.00000 -0.00096 -0.00093 -0.00774 D90 -3.13750 0.00031 0.00000 0.04301 0.04460 -3.09290 D91 3.11498 -0.00023 0.00000 -0.01340 -0.01351 3.10146 D92 -0.01571 -0.00006 0.00000 0.03057 0.03201 0.01630 Item Value Threshold Converged? Maximum Force 0.011706 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.140572 0.001800 NO RMS Displacement 0.031560 0.001200 NO Predicted change in Energy=-1.927531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.160741 0.178835 -0.800213 2 6 0 -2.083068 -0.120006 0.034643 3 6 0 -2.743630 2.489719 -0.320048 4 6 0 -3.501602 1.522306 -0.974660 5 1 0 -3.618992 -0.598561 -1.430071 6 1 0 -4.244882 1.811645 -1.733456 7 6 0 -0.582136 0.729566 -1.216598 8 1 0 0.190274 0.319954 -0.558326 9 6 0 -0.865349 2.099281 -1.393326 10 1 0 -0.415305 2.918960 -0.829845 11 1 0 -2.862099 3.551783 -0.589717 12 1 0 -1.684850 -1.147969 0.072216 13 6 0 -2.137590 2.205384 1.011759 14 1 0 -1.200705 2.810230 1.144613 15 1 0 -2.853669 2.562610 1.803547 16 6 0 -1.835635 0.729611 1.235519 17 1 0 -0.779094 0.603746 1.590771 18 1 0 -2.501276 0.340218 2.056703 19 6 0 -1.321291 2.277598 -2.794136 20 6 0 -0.885666 0.060828 -2.520478 21 8 0 -1.344648 1.023442 -3.436807 22 8 0 -0.798696 -1.085934 -2.926134 23 8 0 -1.661711 3.230541 -3.478420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395589 0.000000 3 C 2.396815 2.715292 0.000000 4 C 1.396972 2.393349 1.392454 0.000000 5 H 1.100481 2.175652 3.396451 2.172384 0.000000 6 H 2.170799 3.395716 2.170545 1.100887 2.508559 7 C 2.669435 2.130768 2.928139 3.034840 3.321443 8 H 3.362696 2.390242 3.656836 3.904988 4.014238 9 C 3.051019 2.906401 2.198251 2.730936 3.855158 10 H 3.878992 3.572686 2.421825 3.390699 4.795501 11 H 3.392679 3.805095 1.102150 2.162388 4.301678 12 H 2.167901 1.103040 3.808892 3.395130 2.509904 13 C 2.904648 2.522928 1.490584 2.504593 4.002398 14 H 3.814226 3.255284 2.151412 3.382926 4.908865 15 H 3.543479 3.304433 2.127693 3.036525 4.586393 16 C 2.490676 1.491702 2.518377 2.879011 3.471278 17 H 3.401411 2.155388 3.326789 3.851914 4.316948 18 H 2.936478 2.115521 3.213726 3.403990 3.779971 19 C 3.429885 3.785604 2.861670 2.938489 3.925862 20 C 2.854681 2.827564 3.767418 3.371735 3.015767 21 O 3.311070 3.728767 3.717702 3.311115 3.439553 22 O 3.420298 3.368802 4.833192 4.232832 3.229521 23 O 4.328140 4.872917 3.419749 3.545713 4.763266 6 7 8 9 10 6 H 0.000000 7 C 3.854056 0.000000 8 H 4.824591 1.094404 0.000000 9 C 3.408763 1.409809 2.231047 0.000000 10 H 4.087581 2.229542 2.682402 1.091753 0.000000 11 H 2.499662 3.681863 4.445523 2.596644 2.538685 12 H 4.309701 2.530248 2.463427 3.655684 4.354925 13 C 3.483090 3.092418 3.382154 2.722920 2.620489 14 H 4.306676 3.207351 3.322092 2.656887 2.127712 15 H 3.874250 4.200141 4.457975 3.793163 3.606571 16 C 3.973673 2.753931 2.736788 3.119019 3.328110 17 H 4.951887 2.817080 2.374622 3.338997 3.369264 18 H 4.423863 3.814340 3.752763 4.203958 4.396970 19 C 3.144764 2.330533 3.334074 1.483896 2.256235 20 C 3.868992 1.496478 2.252739 2.329415 3.353863 21 O 3.454566 2.365823 3.337145 2.358595 3.354537 22 O 4.657751 2.503089 2.925935 3.535468 4.536584 23 O 3.425046 3.540650 4.519769 2.502311 2.943732 11 12 13 14 15 11 H 0.000000 12 H 4.889963 0.000000 13 C 2.214143 3.511793 0.000000 14 H 2.513568 4.129379 1.123050 0.000000 15 H 2.589642 4.258174 1.125747 1.796607 0.000000 16 C 3.514224 2.213892 1.522876 2.177240 2.172311 17 H 4.217150 2.488957 2.178534 2.290280 2.861168 18 H 4.177066 2.611406 2.168645 2.936725 2.264354 19 C 2.976088 4.481368 3.893122 3.976428 4.854699 20 C 4.452066 2.970177 4.317770 4.592532 5.369278 21 O 4.098913 4.140532 4.670705 4.919628 5.666348 22 O 5.587924 3.127174 5.304000 5.649131 6.317014 23 O 3.144636 5.637278 4.630240 4.664935 5.455829 16 17 18 19 20 16 C 0.000000 17 H 1.121751 0.000000 18 H 1.126520 1.803455 0.000000 19 C 4.347291 4.724740 5.355040 0.000000 20 C 3.931568 4.148311 4.861979 2.275682 0.000000 21 O 4.707233 5.076666 5.655372 1.409425 1.406040 22 O 4.657339 4.822637 5.455396 3.406447 1.219501 23 O 5.339113 5.777176 6.300510 1.221569 3.401027 21 22 23 21 O 0.000000 22 O 2.237927 0.000000 23 O 2.230145 4.436415 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 0.853608 -0.758565 1.396050 2 6 0 1.324857 -1.353027 0.224638 3 6 0 1.297815 1.358554 0.363959 4 6 0 0.847707 0.636628 1.466299 5 1 0 0.348871 -1.357489 2.169090 6 1 0 0.351613 1.147332 2.305956 7 6 0 -0.267822 -0.688993 -1.025403 8 1 0 0.118194 -1.311875 -1.838256 9 6 0 -0.291436 0.720575 -1.014289 10 1 0 0.154188 1.369438 -1.770808 11 1 0 1.123365 2.445673 0.314218 12 1 0 1.197804 -2.437546 0.068516 13 6 0 2.381677 0.818522 -0.505207 14 1 0 2.264442 1.207660 -1.552140 15 1 0 3.362857 1.223735 -0.130514 16 6 0 2.439918 -0.703132 -0.523327 17 1 0 2.466862 -1.073464 -1.581842 18 1 0 3.400174 -1.038464 -0.039067 19 6 0 -1.489719 1.134937 -0.243335 20 6 0 -1.456717 -1.140496 -0.236657 21 8 0 -2.154941 -0.013378 0.231356 22 8 0 -1.922493 -2.231482 0.046157 23 8 0 -2.001029 2.204233 0.052298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606830 0.8530446 0.6478449 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 468.3232390193 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) = -0.509036094501E-01 A.U. after 15 cycles Convg = 0.5543D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256022 0.000618411 0.000241800 2 6 -0.000455228 -0.000200967 -0.000632616 3 6 0.001257250 -0.000843324 -0.000993683 4 6 0.000006588 0.000807368 0.000423555 5 1 -0.000171647 -0.000077008 0.000252237 6 1 0.000173847 -0.000008832 -0.000038009 7 6 0.001044073 0.000019712 -0.002847638 8 1 -0.001365148 -0.000268984 0.000783032 9 6 -0.000935110 -0.001502569 0.002830786 10 1 0.000165385 0.001151485 -0.001507581 11 1 0.000388879 0.000070066 0.000428659 12 1 -0.000169176 0.000325902 0.000105307 13 6 -0.000045095 -0.000110156 -0.000671759 14 1 -0.000194608 0.000237745 0.000332674 15 1 -0.000568935 -0.000448631 -0.000395759 16 6 0.000116739 -0.000374102 -0.000498160 17 1 0.000176688 0.000051960 -0.000604215 18 1 0.000438543 0.000008049 0.000310351 19 6 -0.002967630 0.003070452 -0.001384873 20 6 0.001959758 0.001386679 0.004083202 21 8 0.000942217 -0.001540725 -0.000090296 22 8 -0.000654768 -0.001817740 -0.001440150 23 8 0.000601355 -0.000554791 0.001313136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083202 RMS 0.001135093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002141674 RMS 0.000424689 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11473 -0.00101 0.00223 0.00671 0.00987 Eigenvalues --- 0.01227 0.01461 0.01586 0.01686 0.02027 Eigenvalues --- 0.02219 0.02618 0.02677 0.03137 0.03219 Eigenvalues --- 0.03390 0.03548 0.03728 0.03735 0.04191 Eigenvalues --- 0.04229 0.04681 0.04895 0.05260 0.05913 Eigenvalues --- 0.06171 0.06790 0.07380 0.07471 0.07550 Eigenvalues --- 0.08238 0.09144 0.09258 0.09534 0.09679 Eigenvalues --- 0.10494 0.12244 0.14938 0.16949 0.22779 Eigenvalues --- 0.27076 0.28258 0.32313 0.34189 0.35135 Eigenvalues --- 0.36562 0.38238 0.39608 0.39851 0.39891 Eigenvalues --- 0.40051 0.40186 0.40233 0.40640 0.42877 Eigenvalues --- 0.44411 0.45595 0.46815 0.50384 0.57300 Eigenvalues --- 0.60916 1.10996 1.14513 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.64639 -0.59713 0.18474 0.14041 -0.13046 R1 D58 D66 D46 D6 1 0.11323 -0.07836 0.07794 0.07746 0.07610 RFO step: Lambda0=1.415206335D-05 Lambda=-2.80789733D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.06472062 RMS(Int)= 0.00351621 Iteration 2 RMS(Cart)= 0.00340068 RMS(Int)= 0.00147325 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00147319 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00031 0.00000 -0.01710 -0.01772 2.61956 R2 2.63989 -0.00006 0.00000 0.00994 0.00923 2.64912 R3 2.07961 -0.00002 0.00000 -0.00018 -0.00018 2.07943 R4 4.02657 -0.00060 0.00000 0.15297 0.15183 4.17839 R5 2.08444 -0.00036 0.00000 -0.00597 -0.00597 2.07848 R6 2.81891 -0.00080 0.00000 -0.01076 -0.01069 2.80821 R7 2.63136 -0.00082 0.00000 -0.00810 -0.00816 2.62320 R8 4.15409 -0.00141 0.00000 -0.09399 -0.09282 4.06127 R9 2.08276 -0.00008 0.00000 0.00040 0.00040 2.08317 R10 2.81680 -0.00093 0.00000 -0.00653 -0.00603 2.81077 R11 2.08038 -0.00009 0.00000 -0.00158 -0.00158 2.07880 R12 2.06812 -0.00039 0.00000 -0.00854 -0.00854 2.05958 R13 2.66415 0.00018 0.00000 -0.01235 -0.01274 2.65141 R14 2.82793 -0.00201 0.00000 -0.04423 -0.04376 2.78418 R15 2.06311 0.00015 0.00000 0.00391 0.00391 2.06702 R16 2.80416 0.00002 0.00000 0.03182 0.03097 2.83513 R17 2.12226 0.00001 0.00000 -0.00213 -0.00213 2.12013 R18 2.12735 -0.00006 0.00000 0.00086 0.00086 2.12821 R19 2.87782 -0.00017 0.00000 -0.00205 -0.00140 2.87642 R20 2.11980 -0.00003 0.00000 0.00202 0.00202 2.12183 R21 2.12881 -0.00004 0.00000 -0.00065 -0.00065 2.12817 R22 4.30042 0.00100 0.00000 0.04030 0.04062 4.34104 R23 2.66343 0.00100 0.00000 0.00596 0.00619 2.66962 R24 2.30843 -0.00134 0.00000 -0.01009 -0.01009 2.29834 R25 2.65703 -0.00032 0.00000 0.01225 0.01238 2.66941 R26 2.30452 0.00214 0.00000 0.00818 0.00818 2.31270 A1 2.05901 -0.00003 0.00000 0.01154 0.01075 2.06976 A2 2.10909 -0.00003 0.00000 -0.00464 -0.00438 2.10471 A3 2.10167 0.00007 0.00000 -0.00314 -0.00290 2.09876 A4 1.67828 0.00030 0.00000 0.01511 0.01588 1.69416 A5 2.09291 0.00022 0.00000 0.00817 0.00733 2.10024 A6 2.08026 -0.00007 0.00000 0.02407 0.02245 2.10271 A7 1.70851 0.00005 0.00000 0.00346 0.00379 1.71230 A8 1.69996 -0.00041 0.00000 -0.08739 -0.08859 1.61137 A9 2.03029 -0.00013 0.00000 -0.00382 -0.00394 2.02634 A10 1.68322 0.00038 0.00000 0.01852 0.02030 1.70352 A11 2.08972 0.00004 0.00000 0.01782 0.01669 2.10641 A12 2.10462 -0.00002 0.00000 -0.01849 -0.02005 2.08457 A13 1.71483 -0.00001 0.00000 0.00465 0.00468 1.71951 A14 1.62578 -0.00028 0.00000 0.03091 0.02963 1.65541 A15 2.03323 -0.00006 0.00000 -0.01887 -0.01802 2.01522 A16 2.06760 0.00004 0.00000 -0.00663 -0.00678 2.06082 A17 2.09852 -0.00001 0.00000 -0.00198 -0.00188 2.09665 A18 2.10476 -0.00003 0.00000 0.00800 0.00805 2.11281 A19 1.56551 -0.00009 0.00000 -0.06905 -0.06745 1.49807 A20 1.89598 -0.00020 0.00000 -0.04172 -0.04117 1.85481 A21 1.76257 -0.00030 0.00000 -0.02842 -0.02726 1.73531 A22 2.19053 0.00005 0.00000 0.03773 0.03164 2.22217 A23 2.09437 -0.00027 0.00000 0.01845 0.01403 2.10840 A24 1.85896 0.00051 0.00000 0.02268 0.02117 1.88013 A25 1.85772 0.00016 0.00000 0.04390 0.04208 1.89980 A26 1.53767 0.00003 0.00000 0.02255 0.01967 1.55733 A27 1.74876 -0.00037 0.00000 -0.04135 -0.04091 1.70785 A28 2.19190 0.00061 0.00000 0.05039 0.04794 2.23984 A29 1.87215 0.00002 0.00000 -0.00159 -0.00008 1.87207 A30 2.12194 -0.00057 0.00000 -0.06481 -0.06416 2.05778 A31 1.91999 -0.00011 0.00000 -0.00282 -0.00192 1.91807 A32 1.88522 -0.00012 0.00000 -0.01829 -0.01680 1.86843 A33 1.97877 0.00014 0.00000 0.01142 0.00734 1.98611 A34 1.85099 0.00012 0.00000 0.01616 0.01556 1.86656 A35 1.91678 0.00007 0.00000 0.00503 0.00631 1.92309 A36 1.90741 -0.00010 0.00000 -0.01161 -0.01051 1.89689 A37 1.98315 -0.00002 0.00000 0.00372 -0.00072 1.98244 A38 1.92546 -0.00009 0.00000 -0.00654 -0.00479 1.92067 A39 1.86706 0.00005 0.00000 0.00981 0.01075 1.87782 A40 1.91986 0.00011 0.00000 -0.00051 0.00034 1.92020 A41 1.90172 -0.00005 0.00000 -0.00011 0.00162 1.90334 A42 1.86178 0.00001 0.00000 -0.00671 -0.00735 1.85443 A43 1.27720 -0.00056 0.00000 -0.01974 -0.02056 1.25664 A44 1.90563 -0.00087 0.00000 -0.02640 -0.02765 1.87798 A45 2.35770 -0.00011 0.00000 -0.01894 -0.01922 2.33848 A46 2.64795 0.00067 0.00000 0.03662 0.03488 2.68282 A47 2.01985 0.00098 0.00000 0.04514 0.04401 2.06387 A48 1.27479 0.00004 0.00000 -0.00091 -0.00069 1.27410 A49 1.90509 0.00008 0.00000 -0.00978 -0.00960 1.89549 A50 2.34003 0.00068 0.00000 0.04216 0.03925 2.37928 A51 2.66740 -0.00071 0.00000 -0.04441 -0.04447 2.62293 A52 2.03788 -0.00077 0.00000 -0.03353 -0.03284 2.00504 D1 -1.17909 0.00030 0.00000 0.04562 0.04668 -1.13241 D2 -2.97312 0.00000 0.00000 0.03029 0.03041 -2.94270 D3 0.60193 -0.00002 0.00000 -0.04197 -0.04285 0.55908 D4 1.78791 0.00032 0.00000 0.06953 0.07054 1.85845 D5 -0.00611 0.00003 0.00000 0.05419 0.05427 0.04815 D6 -2.71425 0.00000 0.00000 -0.01806 -0.01899 -2.73325 D7 0.01090 -0.00009 0.00000 -0.01211 -0.01211 -0.00121 D8 2.98566 -0.00008 0.00000 -0.01551 -0.01537 2.97029 D9 -2.95687 -0.00010 0.00000 -0.03575 -0.03572 -2.99260 D10 0.01788 -0.00010 0.00000 -0.03914 -0.03898 -0.02110 D11 -3.00934 -0.00025 0.00000 -0.05612 -0.05542 -3.06476 D12 1.04552 -0.00022 0.00000 -0.05735 -0.05645 0.98906 D13 -0.90534 -0.00058 0.00000 -0.05566 -0.05533 -0.96067 D14 -0.89010 0.00005 0.00000 -0.04352 -0.04322 -0.93332 D15 -3.11843 0.00008 0.00000 -0.04475 -0.04426 3.12050 D16 1.21390 -0.00028 0.00000 -0.04305 -0.04314 1.17076 D17 1.16941 -0.00016 0.00000 -0.06646 -0.06456 1.10485 D18 -1.05892 -0.00013 0.00000 -0.06769 -0.06559 -1.12452 D19 -3.00978 -0.00049 0.00000 -0.06599 -0.06447 -3.07425 D20 -0.63489 0.00021 0.00000 0.13935 0.13930 -0.49559 D21 -2.80016 0.00015 0.00000 0.14235 0.14309 -2.65707 D22 1.46451 0.00016 0.00000 0.14821 0.14832 1.61283 D23 1.13368 0.00029 0.00000 0.11087 0.10911 1.24278 D24 -1.03160 0.00024 0.00000 0.11387 0.11289 -0.91870 D25 -3.05011 0.00024 0.00000 0.11972 0.11813 -2.93199 D26 2.92497 0.00010 0.00000 0.06703 0.06661 2.99159 D27 0.75970 0.00004 0.00000 0.07002 0.07040 0.83010 D28 -1.25882 0.00005 0.00000 0.07588 0.07563 -1.18318 D29 1.13116 -0.00008 0.00000 0.02278 0.02200 1.15317 D30 -1.84298 -0.00008 0.00000 0.02718 0.02629 -1.81668 D31 2.93488 0.00015 0.00000 0.04410 0.04492 2.97980 D32 -0.03925 0.00014 0.00000 0.04851 0.04921 0.00995 D33 -0.57098 0.00003 0.00000 -0.02138 -0.02076 -0.59175 D34 2.73806 0.00003 0.00000 -0.01697 -0.01647 2.72159 D35 -0.97039 0.00007 0.00000 -0.03434 -0.03516 -1.00555 D36 3.10188 -0.00061 0.00000 -0.10322 -0.10375 2.99813 D37 0.97673 -0.00001 0.00000 -0.03852 -0.03934 0.93739 D38 -3.08885 -0.00006 0.00000 -0.05821 -0.05870 3.13563 D39 0.98342 -0.00074 0.00000 -0.12709 -0.12729 0.85613 D40 -1.14173 -0.00014 0.00000 -0.06239 -0.06288 -1.20462 D41 1.14615 0.00005 0.00000 -0.04554 -0.04696 1.09919 D42 -1.06477 -0.00063 0.00000 -0.11441 -0.11555 -1.18031 D43 3.09326 -0.00002 0.00000 -0.04971 -0.05114 3.04213 D44 2.64138 0.00028 0.00000 0.13110 0.13055 2.77194 D45 -1.62884 0.00030 0.00000 0.13864 0.13871 -1.49014 D46 0.48756 0.00017 0.00000 0.11843 0.11840 0.60596 D47 0.90681 0.00001 0.00000 0.09345 0.09260 0.99942 D48 2.91977 0.00003 0.00000 0.10098 0.10076 3.02053 D49 -1.24701 -0.00009 0.00000 0.08077 0.08045 -1.16656 D50 -0.85317 0.00019 0.00000 0.07505 0.07524 -0.77793 D51 1.15979 0.00020 0.00000 0.08259 0.08340 1.24318 D52 -3.00699 0.00008 0.00000 0.06238 0.06309 -2.94390 D53 -0.03840 0.00000 0.00000 0.04507 0.04452 0.00612 D54 1.70188 0.00042 0.00000 0.12973 0.12959 1.83148 D55 -1.89819 0.00034 0.00000 0.07398 0.07333 -1.82486 D56 -1.84509 0.00025 0.00000 0.15158 0.15271 -1.69238 D57 -0.10481 0.00067 0.00000 0.23624 0.23778 0.13297 D58 2.57830 0.00060 0.00000 0.18049 0.18152 2.75982 D59 1.84730 -0.00019 0.00000 0.00541 0.00550 1.85281 D60 -2.69560 0.00022 0.00000 0.09007 0.09058 -2.60502 D61 -0.01249 0.00015 0.00000 0.03432 0.03431 0.02182 D62 1.98717 -0.00027 0.00000 -0.07194 -0.07169 1.91548 D63 1.97323 0.00014 0.00000 -0.06332 -0.06239 1.91084 D64 -1.19028 -0.00004 0.00000 -0.13278 -0.13717 -1.32745 D65 -2.61914 -0.00062 0.00000 -0.16598 -0.16454 -2.78369 D66 -2.63309 -0.00021 0.00000 -0.15735 -0.15524 -2.78833 D67 0.48659 -0.00039 0.00000 -0.22681 -0.23003 0.25657 D68 0.00813 -0.00010 0.00000 -0.02232 -0.02236 -0.01423 D69 -0.00581 0.00031 0.00000 -0.01369 -0.01307 -0.01888 D70 3.11387 0.00013 0.00000 -0.08315 -0.08785 3.02602 D71 -1.92765 -0.00014 0.00000 -0.05368 -0.05172 -1.97937 D72 -1.90892 -0.00062 0.00000 -0.07573 -0.07397 -1.98289 D73 1.23568 -0.00018 0.00000 0.01173 0.00873 1.24441 D74 0.00823 -0.00011 0.00000 -0.02282 -0.02224 -0.01402 D75 0.02696 -0.00059 0.00000 -0.04486 -0.04450 -0.01754 D76 -3.11163 -0.00015 0.00000 0.04260 0.03821 -3.07342 D77 2.71363 0.00019 0.00000 -0.04009 -0.03829 2.67534 D78 2.73236 -0.00029 0.00000 -0.06213 -0.06054 2.67182 D79 -0.40623 0.00015 0.00000 0.02532 0.02216 -0.38407 D80 0.09633 -0.00020 0.00000 -0.16562 -0.16616 -0.06982 D81 2.26464 -0.00026 0.00000 -0.17189 -0.17272 2.09192 D82 -1.98337 -0.00021 0.00000 -0.18032 -0.18045 -2.16383 D83 -2.05925 -0.00021 0.00000 -0.17396 -0.17384 -2.23309 D84 0.10905 -0.00026 0.00000 -0.18022 -0.18040 -0.07135 D85 2.14423 -0.00022 0.00000 -0.18866 -0.18813 1.95609 D86 2.20023 -0.00034 0.00000 -0.18961 -0.19009 2.01014 D87 -1.91465 -0.00039 0.00000 -0.19588 -0.19665 -2.11130 D88 0.12052 -0.00035 0.00000 -0.20431 -0.20438 -0.08386 D89 -0.00774 0.00010 0.00000 0.02137 0.02107 0.01333 D90 -3.09290 -0.00038 0.00000 0.10998 0.10604 -2.98686 D91 3.10146 0.00011 0.00000 -0.07895 -0.08033 3.02113 D92 0.01630 -0.00037 0.00000 0.00967 0.00464 0.02095 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.300386 0.001800 NO RMS Displacement 0.065416 0.001200 NO Predicted change in Energy=-2.725030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.211313 0.210272 -0.792421 2 6 0 -2.153175 -0.132804 0.034761 3 6 0 -2.701224 2.503441 -0.339622 4 6 0 -3.496415 1.568759 -0.988437 5 1 0 -3.723365 -0.555991 -1.393662 6 1 0 -4.219382 1.875694 -1.758650 7 6 0 -0.543644 0.735280 -1.208160 8 1 0 0.142515 0.308547 -0.476769 9 6 0 -0.867787 2.089322 -1.381633 10 1 0 -0.415334 2.962070 -0.902009 11 1 0 -2.785791 3.576402 -0.577971 12 1 0 -1.784585 -1.168659 0.064560 13 6 0 -2.154175 2.188743 1.007241 14 1 0 -1.260744 2.834162 1.216837 15 1 0 -2.944967 2.468816 1.758598 16 6 0 -1.798270 0.721147 1.198004 17 1 0 -0.704914 0.618015 1.431813 18 1 0 -2.351218 0.322260 2.094336 19 6 0 -1.386833 2.247182 -2.780394 20 6 0 -0.819170 0.041807 -2.478539 21 8 0 -1.331714 0.979809 -3.402048 22 8 0 -0.639808 -1.081074 -2.931004 23 8 0 -1.741048 3.200589 -3.447296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386213 0.000000 3 C 2.392456 2.718512 0.000000 4 C 1.401854 2.397195 1.388135 0.000000 5 H 1.100385 2.164480 3.393509 2.174921 0.000000 6 H 2.173346 3.394052 2.170831 1.100053 2.508454 7 C 2.750442 2.211111 2.921628 3.076008 3.436920 8 H 3.370083 2.393042 3.594889 3.884811 4.066097 9 C 3.061065 2.931934 2.149133 2.708371 3.892577 10 H 3.924526 3.670950 2.398315 3.382579 4.854024 11 H 3.399690 3.812329 1.102364 2.168893 4.315214 12 H 2.161347 1.099883 3.806299 3.395972 2.502127 13 C 2.875877 2.517001 1.487393 2.483690 3.969919 14 H 3.837530 3.316116 2.146375 3.385661 4.936836 15 H 3.417551 3.219778 2.112614 2.942855 4.437579 16 C 2.493887 1.486043 2.521149 2.895284 3.471859 17 H 3.375724 2.147777 3.267732 3.814972 4.297982 18 H 3.014245 2.118527 3.286976 3.516921 3.849707 19 C 3.380794 3.765197 2.784001 2.849860 3.903868 20 C 2.931506 2.850743 3.765201 3.423394 3.157320 21 O 3.306847 3.704640 3.684490 3.295195 3.480271 22 O 3.585214 3.461974 4.879903 4.353779 3.485320 23 O 4.260522 4.837983 3.326498 3.433682 4.717933 6 7 8 9 10 6 H 0.000000 7 C 3.887754 0.000000 8 H 4.808878 1.089885 0.000000 9 C 3.379492 1.403066 2.238448 0.000000 10 H 4.047817 2.251397 2.744670 1.093820 0.000000 11 H 2.518251 3.673737 4.389089 2.556564 2.470116 12 H 4.303535 2.604752 2.487748 3.680548 4.457805 13 C 3.466010 3.100704 3.318465 2.715032 2.695707 14 H 4.304151 3.286359 3.349056 2.731529 2.284861 15 H 3.787737 4.192035 4.381344 3.784144 3.704210 16 C 3.992062 2.713653 2.596488 3.064674 3.368130 17 H 4.910427 2.647493 2.111065 3.179112 3.320418 18 H 4.555073 3.787400 3.581826 4.171983 4.437830 19 C 3.034023 2.338532 3.376965 1.500286 2.232309 20 C 3.929736 1.473323 2.236754 2.323334 3.343122 21 O 3.441220 2.343926 3.343830 2.351239 3.319534 22 O 4.788554 2.505310 2.926832 3.536091 4.529263 23 O 3.278568 3.539104 4.553653 2.502891 2.879739 11 12 13 14 15 11 H 0.000000 12 H 4.891918 0.000000 13 C 2.199416 3.506763 0.000000 14 H 2.469418 4.198182 1.121925 0.000000 15 H 2.590683 4.177017 1.126202 1.806541 0.000000 16 C 3.504535 2.203690 1.522135 2.180395 2.164146 17 H 4.137794 2.495451 2.178946 2.294879 2.924054 18 H 4.233146 2.581454 2.168954 2.875551 2.252324 19 C 2.928238 4.463175 3.865023 4.042066 4.804097 20 C 4.469130 2.977349 4.306069 4.652745 5.325665 21 O 4.102688 4.103459 4.645405 4.977727 5.608207 22 O 5.642171 3.208051 5.338051 5.737528 6.317266 23 O 3.076646 5.605833 4.586655 4.703095 5.393167 16 17 18 19 20 16 C 0.000000 17 H 1.122822 0.000000 18 H 1.126177 1.799090 0.000000 19 C 4.280854 4.567481 5.329011 0.000000 20 C 3.864855 3.954229 4.830840 2.297179 0.000000 21 O 4.630880 4.887738 5.628676 1.412702 1.412592 22 O 4.651746 4.682448 5.491113 3.414384 1.223830 23 O 5.265902 5.616848 6.274295 1.216230 3.430198 21 22 23 21 O 0.000000 22 O 2.224378 0.000000 23 O 2.258643 4.451060 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 0.866514 -0.667325 1.466186 2 6 0 1.298029 -1.374183 0.354551 3 6 0 1.315413 1.342181 0.247901 4 6 0 0.873368 0.733561 1.414561 5 1 0 0.395253 -1.188548 2.312996 6 1 0 0.389721 1.317839 2.211318 7 6 0 -0.309800 -0.728783 -1.019260 8 1 0 0.139148 -1.413295 -1.738799 9 6 0 -0.269876 0.673562 -1.039959 10 1 0 0.112668 1.329829 -1.826988 11 1 0 1.198267 2.428379 0.100740 12 1 0 1.132720 -2.459522 0.287803 13 6 0 2.399450 0.702703 -0.544734 14 1 0 2.372451 1.078625 -1.601459 15 1 0 3.377298 1.041688 -0.100624 16 6 0 2.357365 -0.818750 -0.527280 17 1 0 2.233933 -1.211877 -1.571764 18 1 0 3.346954 -1.209693 -0.158291 19 6 0 -1.423852 1.164000 -0.216146 20 6 0 -1.482815 -1.132407 -0.224399 21 8 0 -2.128018 0.031364 0.249697 22 8 0 -2.053736 -2.181933 0.040752 23 8 0 -1.873394 2.265471 0.036619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497011 0.8600868 0.6519451 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 468.6200563966 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) = -0.499402315410E-01 A.U. after 15 cycles Convg = 0.7847D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216203 -0.002514205 0.000693623 2 6 -0.004798987 -0.001577992 0.001025907 3 6 -0.005963512 0.002215327 0.003383246 4 6 0.000512934 0.000445292 -0.001524829 5 1 0.000215393 0.000262539 -0.001053035 6 1 -0.000131242 0.000115767 -0.000388351 7 6 0.000548873 0.007039703 0.006152590 8 1 0.002799446 0.000395078 0.000214381 9 6 0.001322507 0.001672324 -0.007863955 10 1 -0.000067699 -0.002452009 0.003671543 11 1 -0.000124995 -0.000092897 -0.001714430 12 1 0.000502330 -0.001525271 -0.000363149 13 6 0.001342354 -0.000204281 0.002836508 14 1 0.000215785 -0.000296261 0.000718054 15 1 0.000375590 0.000777233 0.000620723 16 6 0.001005494 0.001238996 0.002614702 17 1 -0.000067196 0.000187692 0.000947079 18 1 -0.000232606 -0.000038734 0.000062050 19 6 0.013278878 -0.014786702 0.008197389 20 6 0.002410301 -0.002983866 -0.014537846 21 8 -0.005998074 0.006465698 -0.004389700 22 8 -0.002836409 0.004295815 0.005662014 23 8 -0.004525368 0.001360752 -0.004964512 ------------------------------------------------------------------- Cartesian Forces: Max 0.014786702 RMS 0.004152373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008165558 RMS 0.001681640 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 30 32 36 37 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11492 0.00118 0.00397 0.00681 0.00986 Eigenvalues --- 0.01233 0.01456 0.01601 0.01693 0.02042 Eigenvalues --- 0.02201 0.02675 0.02737 0.03062 0.03210 Eigenvalues --- 0.03392 0.03574 0.03708 0.03744 0.04191 Eigenvalues --- 0.04267 0.04688 0.04984 0.05257 0.05918 Eigenvalues --- 0.06301 0.06814 0.07376 0.07526 0.07925 Eigenvalues --- 0.08167 0.09017 0.09350 0.09558 0.09902 Eigenvalues --- 0.10389 0.12102 0.14725 0.16920 0.22826 Eigenvalues --- 0.27381 0.28135 0.32306 0.34195 0.35645 Eigenvalues --- 0.36268 0.38261 0.39619 0.39867 0.39888 Eigenvalues --- 0.40050 0.40194 0.40233 0.40632 0.42892 Eigenvalues --- 0.44381 0.45513 0.46803 0.50368 0.57418 Eigenvalues --- 0.61005 1.11151 1.14549 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.65724 0.58853 -0.18618 -0.14210 0.13117 R1 D58 D66 D6 D67 1 -0.11486 0.08192 -0.07972 -0.07767 -0.07387 RFO step: Lambda0=4.573345527D-04 Lambda=-3.04373836D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02185064 RMS(Int)= 0.00062076 Iteration 2 RMS(Cart)= 0.00044676 RMS(Int)= 0.00035859 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00035858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61956 -0.00015 0.00000 0.01014 0.01007 2.62963 R2 2.64912 0.00114 0.00000 -0.00689 -0.00702 2.64210 R3 2.07943 0.00029 0.00000 0.00017 0.00017 2.07959 R4 4.17839 0.00525 0.00000 -0.05753 -0.05782 4.12057 R5 2.07848 0.00159 0.00000 0.00385 0.00385 2.08233 R6 2.80821 0.00426 0.00000 0.00916 0.00914 2.81736 R7 2.62320 0.00086 0.00000 0.00739 0.00734 2.63054 R8 4.06127 0.00544 0.00000 0.00806 0.00837 4.06965 R9 2.08317 0.00029 0.00000 -0.00020 -0.00020 2.08297 R10 2.81077 0.00449 0.00000 0.00685 0.00695 2.81772 R11 2.07880 0.00039 0.00000 0.00072 0.00072 2.07952 R12 2.05958 0.00175 0.00000 0.00498 0.00498 2.06456 R13 2.65141 -0.00371 0.00000 0.01021 0.01017 2.66158 R14 2.78418 0.00817 0.00000 0.03057 0.03065 2.81483 R15 2.06702 -0.00037 0.00000 -0.00138 -0.00138 2.06564 R16 2.83513 -0.00013 0.00000 -0.02071 -0.02084 2.81429 R17 2.12013 0.00014 0.00000 0.00013 0.00013 2.12026 R18 2.12821 0.00034 0.00000 -0.00023 -0.00023 2.12798 R19 2.87642 0.00063 0.00000 -0.00011 -0.00001 2.87641 R20 2.12183 0.00011 0.00000 -0.00085 -0.00085 2.12097 R21 2.12817 0.00018 0.00000 -0.00022 -0.00022 2.12795 R22 4.34104 -0.00619 0.00000 -0.02597 -0.02599 4.31505 R23 2.66962 -0.00253 0.00000 -0.00388 -0.00379 2.66583 R24 2.29834 0.00511 0.00000 0.00980 0.00980 2.30814 R25 2.66941 0.00436 0.00000 -0.00139 -0.00132 2.66809 R26 2.31270 -0.00645 0.00000 -0.00717 -0.00717 2.30553 A1 2.06976 -0.00015 0.00000 -0.00650 -0.00655 2.06321 A2 2.10471 0.00055 0.00000 0.00335 0.00334 2.10805 A3 2.09876 -0.00045 0.00000 0.00155 0.00154 2.10030 A4 1.69416 -0.00126 0.00000 -0.00716 -0.00720 1.68696 A5 2.10024 -0.00043 0.00000 -0.00224 -0.00240 2.09785 A6 2.10271 0.00054 0.00000 -0.00424 -0.00436 2.09835 A7 1.71230 0.00006 0.00000 0.00072 0.00086 1.71316 A8 1.61137 0.00113 0.00000 0.03370 0.03358 1.64495 A9 2.02634 -0.00006 0.00000 -0.00271 -0.00282 2.02352 A10 1.70352 -0.00170 0.00000 -0.01249 -0.01230 1.69122 A11 2.10641 -0.00050 0.00000 -0.01005 -0.01029 2.09613 A12 2.08457 0.00041 0.00000 0.00591 0.00586 2.09043 A13 1.71951 -0.00023 0.00000 -0.01113 -0.01137 1.70814 A14 1.65541 0.00146 0.00000 0.01109 0.01100 1.66641 A15 2.01522 0.00033 0.00000 0.00982 0.00997 2.02518 A16 2.06082 0.00023 0.00000 0.00111 0.00110 2.06192 A17 2.09665 -0.00009 0.00000 0.00348 0.00349 2.10014 A18 2.11281 -0.00015 0.00000 -0.00387 -0.00388 2.10893 A19 1.49807 0.00017 0.00000 0.03760 0.03784 1.53591 A20 1.85481 0.00043 0.00000 0.01370 0.01402 1.86883 A21 1.73531 0.00004 0.00000 0.01081 0.01088 1.74619 A22 2.22217 0.00002 0.00000 -0.01503 -0.01618 2.20598 A23 2.10840 0.00088 0.00000 -0.00210 -0.00308 2.10532 A24 1.88013 -0.00110 0.00000 -0.00887 -0.00926 1.87087 A25 1.89980 0.00010 0.00000 -0.01543 -0.01580 1.88400 A26 1.55733 -0.00039 0.00000 -0.00631 -0.00761 1.54972 A27 1.70785 0.00096 0.00000 0.03341 0.03331 1.74116 A28 2.23984 -0.00142 0.00000 -0.03703 -0.03714 2.20270 A29 1.87207 -0.00070 0.00000 -0.00536 -0.00509 1.86699 A30 2.05778 0.00201 0.00000 0.04212 0.04211 2.09989 A31 1.91807 0.00096 0.00000 0.00423 0.00419 1.92226 A32 1.86843 0.00016 0.00000 0.00372 0.00387 1.87230 A33 1.98611 -0.00082 0.00000 -0.00484 -0.00504 1.98107 A34 1.86656 -0.00048 0.00000 -0.00545 -0.00548 1.86107 A35 1.92309 -0.00038 0.00000 -0.00318 -0.00305 1.92004 A36 1.89689 0.00059 0.00000 0.00565 0.00565 1.90254 A37 1.98244 -0.00014 0.00000 -0.00057 -0.00091 1.98153 A38 1.92067 0.00054 0.00000 0.00194 0.00213 1.92280 A39 1.87782 -0.00003 0.00000 -0.00266 -0.00265 1.87517 A40 1.92020 -0.00045 0.00000 -0.00153 -0.00151 1.91869 A41 1.90334 0.00028 0.00000 0.00086 0.00103 1.90437 A42 1.85443 -0.00019 0.00000 0.00212 0.00208 1.85650 A43 1.25664 0.00259 0.00000 0.01743 0.01734 1.27398 A44 1.87798 0.00599 0.00000 0.02488 0.02435 1.90233 A45 2.33848 -0.00003 0.00000 0.01502 0.01488 2.35336 A46 2.68282 -0.00247 0.00000 -0.02873 -0.02911 2.65371 A47 2.06387 -0.00580 0.00000 -0.03641 -0.03680 2.02707 A48 1.27410 -0.00078 0.00000 -0.00281 -0.00276 1.27134 A49 1.89549 0.00075 0.00000 0.00370 0.00355 1.89904 A50 2.37928 -0.00185 0.00000 -0.02251 -0.02307 2.35620 A51 2.62293 0.00273 0.00000 0.02851 0.02861 2.65154 A52 2.00504 0.00126 0.00000 0.02182 0.02184 2.02688 D1 -1.13241 -0.00049 0.00000 -0.01277 -0.01261 -1.14502 D2 -2.94270 0.00035 0.00000 -0.00848 -0.00846 -2.95117 D3 0.55908 0.00019 0.00000 0.02170 0.02163 0.58071 D4 1.85845 -0.00091 0.00000 -0.02469 -0.02456 1.83389 D5 0.04815 -0.00008 0.00000 -0.02041 -0.02041 0.02774 D6 -2.73325 -0.00024 0.00000 0.00978 0.00968 -2.72357 D7 -0.00121 -0.00005 0.00000 -0.00047 -0.00048 -0.00169 D8 2.97029 -0.00017 0.00000 0.00381 0.00384 2.97413 D9 -2.99260 0.00029 0.00000 0.01125 0.01125 -2.98135 D10 -0.02110 0.00017 0.00000 0.01553 0.01557 -0.00553 D11 -3.06476 0.00037 0.00000 0.01042 0.01059 -3.05417 D12 0.98906 0.00024 0.00000 0.01261 0.01266 1.00173 D13 -0.96067 0.00128 0.00000 0.01407 0.01423 -0.94644 D14 -0.93332 -0.00037 0.00000 0.00650 0.00655 -0.92677 D15 3.12050 -0.00050 0.00000 0.00869 0.00862 3.12912 D16 1.17076 0.00054 0.00000 0.01015 0.01019 1.18095 D17 1.10485 -0.00022 0.00000 0.00990 0.01015 1.11500 D18 -1.12452 -0.00035 0.00000 0.01209 0.01222 -1.11230 D19 -3.07425 0.00069 0.00000 0.01354 0.01379 -3.06046 D20 -0.49559 -0.00019 0.00000 -0.04163 -0.04163 -0.53721 D21 -2.65707 0.00010 0.00000 -0.04069 -0.04062 -2.69770 D22 1.61283 0.00006 0.00000 -0.04276 -0.04273 1.57010 D23 1.24278 -0.00090 0.00000 -0.03026 -0.03046 1.21232 D24 -0.91870 -0.00061 0.00000 -0.02932 -0.02945 -0.94816 D25 -2.93199 -0.00065 0.00000 -0.03138 -0.03157 -2.96355 D26 2.99159 -0.00026 0.00000 -0.01278 -0.01287 2.97872 D27 0.83010 0.00003 0.00000 -0.01185 -0.01186 0.81823 D28 -1.18318 -0.00002 0.00000 -0.01391 -0.01398 -1.19716 D29 1.15317 0.00075 0.00000 0.00424 0.00421 1.15737 D30 -1.81668 0.00087 0.00000 -0.00084 -0.00089 -1.81758 D31 2.97980 -0.00077 0.00000 -0.02015 -0.02002 2.95978 D32 0.00995 -0.00065 0.00000 -0.02523 -0.02512 -0.01517 D33 -0.59175 -0.00004 0.00000 -0.00269 -0.00267 -0.59442 D34 2.72159 0.00007 0.00000 -0.00777 -0.00777 2.71382 D35 -1.00555 -0.00086 0.00000 -0.00281 -0.00271 -1.00826 D36 2.99813 0.00083 0.00000 0.04463 0.04463 3.04276 D37 0.93739 -0.00119 0.00000 0.00104 0.00096 0.93835 D38 3.13563 0.00017 0.00000 0.01381 0.01381 -3.13375 D39 0.85613 0.00186 0.00000 0.06125 0.06114 0.91727 D40 -1.20462 -0.00016 0.00000 0.01765 0.01747 -1.18715 D41 1.09919 -0.00044 0.00000 0.00330 0.00329 1.10248 D42 -1.18031 0.00125 0.00000 0.05074 0.05062 -1.12969 D43 3.04213 -0.00077 0.00000 0.00715 0.00695 3.04908 D44 2.77194 -0.00064 0.00000 -0.02345 -0.02345 2.74849 D45 -1.49014 -0.00063 0.00000 -0.02567 -0.02562 -1.51576 D46 0.60596 -0.00029 0.00000 -0.01899 -0.01898 0.58698 D47 0.99942 0.00039 0.00000 -0.01666 -0.01686 0.98256 D48 3.02053 0.00040 0.00000 -0.01888 -0.01903 3.00149 D49 -1.16656 0.00074 0.00000 -0.01220 -0.01239 -1.17895 D50 -0.77793 -0.00015 0.00000 -0.01159 -0.01158 -0.78951 D51 1.24318 -0.00014 0.00000 -0.01380 -0.01376 1.22942 D52 -2.94390 0.00020 0.00000 -0.00713 -0.00711 -2.95102 D53 0.00612 0.00062 0.00000 -0.00331 -0.00345 0.00268 D54 1.83148 -0.00062 0.00000 -0.04676 -0.04681 1.78466 D55 -1.82486 -0.00020 0.00000 -0.03251 -0.03242 -1.85728 D56 -1.69238 0.00004 0.00000 -0.05798 -0.05783 -1.75021 D57 0.13297 -0.00120 0.00000 -0.10143 -0.10120 0.03178 D58 2.75982 -0.00078 0.00000 -0.08718 -0.08680 2.67302 D59 1.85281 0.00042 0.00000 0.01100 0.01084 1.86365 D60 -2.60502 -0.00082 0.00000 -0.03245 -0.03252 -2.63755 D61 0.02182 -0.00041 0.00000 -0.01820 -0.01813 0.00369 D62 1.91548 0.00041 0.00000 0.02852 0.02868 1.94416 D63 1.91084 -0.00111 0.00000 0.01090 0.01126 1.92210 D64 -1.32745 0.00147 0.00000 0.05563 0.05458 -1.27287 D65 -2.78369 0.00078 0.00000 0.07888 0.07924 -2.70444 D66 -2.78833 -0.00074 0.00000 0.06126 0.06182 -2.72651 D67 0.25657 0.00185 0.00000 0.10599 0.10514 0.36171 D68 -0.01423 0.00024 0.00000 0.01185 0.01182 -0.00241 D69 -0.01888 -0.00128 0.00000 -0.00577 -0.00560 -0.02448 D70 3.02602 0.00130 0.00000 0.03895 0.03772 3.06374 D71 -1.97937 -0.00009 0.00000 0.01654 0.01706 -1.96231 D72 -1.98289 0.00154 0.00000 0.04066 0.04127 -1.94162 D73 1.24441 -0.00055 0.00000 -0.00974 -0.01087 1.23355 D74 -0.01402 0.00021 0.00000 0.01149 0.01161 -0.00241 D75 -0.01754 0.00183 0.00000 0.03561 0.03582 0.01828 D76 -3.07342 -0.00026 0.00000 -0.01479 -0.01632 -3.08974 D77 2.67534 -0.00050 0.00000 -0.00133 -0.00114 2.67420 D78 2.67182 0.00113 0.00000 0.02279 0.02307 2.69489 D79 -0.38407 -0.00096 0.00000 -0.02761 -0.02907 -0.41313 D80 -0.06982 0.00019 0.00000 0.03806 0.03792 -0.03191 D81 2.09192 0.00044 0.00000 0.03901 0.03889 2.13081 D82 -2.16383 0.00013 0.00000 0.04120 0.04114 -2.12269 D83 -2.23309 -0.00017 0.00000 0.03854 0.03847 -2.19462 D84 -0.07135 0.00008 0.00000 0.03949 0.03944 -0.03191 D85 1.95609 -0.00024 0.00000 0.04168 0.04169 1.99778 D86 2.01014 0.00028 0.00000 0.04362 0.04352 2.05366 D87 -2.11130 0.00053 0.00000 0.04457 0.04450 -2.06681 D88 -0.08386 0.00021 0.00000 0.04676 0.04674 -0.03712 D89 0.01333 -0.00025 0.00000 -0.01099 -0.01105 0.00228 D90 -2.98686 -0.00078 0.00000 -0.03847 -0.03898 -3.02584 D91 3.02113 0.00118 0.00000 0.04173 0.04060 3.06173 D92 0.02095 0.00065 0.00000 0.01425 0.01267 0.03361 Item Value Threshold Converged? Maximum Force 0.008166 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.102367 0.001800 NO RMS Displacement 0.021809 0.001200 NO Predicted change in Energy=-1.473529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194840 0.205104 -0.797936 2 6 0 -2.128578 -0.125342 0.032892 3 6 0 -2.705297 2.500378 -0.328533 4 6 0 -3.491936 1.558382 -0.985467 5 1 0 -3.690048 -0.562872 -1.411143 6 1 0 -4.219514 1.866620 -1.751347 7 6 0 -0.560649 0.737193 -1.213010 8 1 0 0.169418 0.328641 -0.510384 9 6 0 -0.876807 2.097882 -1.392703 10 1 0 -0.415796 2.941938 -0.873200 11 1 0 -2.795335 3.569283 -0.582124 12 1 0 -1.751105 -1.160087 0.065208 13 6 0 -2.154494 2.192408 1.022417 14 1 0 -1.253597 2.829235 1.226622 15 1 0 -2.935928 2.487916 1.777460 16 6 0 -1.808378 0.722899 1.216397 17 1 0 -0.723971 0.617555 1.485984 18 1 0 -2.393213 0.318511 2.089582 19 6 0 -1.360729 2.250474 -2.792856 20 6 0 -0.842852 0.045680 -2.501772 21 8 0 -1.352007 0.987808 -3.421879 22 8 0 -0.690917 -1.089115 -2.923250 23 8 0 -1.715786 3.193295 -3.483423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391541 0.000000 3 C 2.393382 2.712497 0.000000 4 C 1.398141 2.393894 1.392020 0.000000 5 H 1.100473 2.171373 3.394890 2.172595 0.000000 6 H 2.172461 3.394619 2.172304 1.100433 2.509682 7 C 2.719259 2.180514 2.913870 3.052634 3.394491 8 H 3.378784 2.404586 3.607422 3.891463 4.062221 9 C 3.051169 2.922666 2.153564 2.701074 3.872245 10 H 3.901155 3.628062 2.394463 3.374829 4.826366 11 H 3.394684 3.804348 1.102258 2.166024 4.308421 12 H 2.166364 1.101920 3.803224 3.394774 2.509139 13 C 2.888838 2.520277 1.491071 2.494461 3.983931 14 H 3.841006 3.304559 2.152693 3.393901 4.939686 15 H 3.451222 3.244141 2.118620 2.967649 4.476963 16 C 2.499585 1.490880 2.520060 2.894927 3.478197 17 H 3.389927 2.153205 3.280723 3.828167 4.310959 18 H 2.998871 2.120616 3.271883 3.492907 3.835844 19 C 3.395175 3.770802 2.818369 2.878836 3.905097 20 C 2.908664 2.847255 3.770572 3.406626 3.109073 21 O 3.300566 3.711820 3.699736 3.292560 3.451681 22 O 3.530098 3.425566 4.865670 4.313926 3.399733 23 O 4.281207 4.852651 3.378254 3.473821 4.722378 6 7 8 9 10 6 H 0.000000 7 C 3.866873 0.000000 8 H 4.813324 1.092518 0.000000 9 C 3.369836 1.408446 2.236803 0.000000 10 H 4.049163 2.235476 2.702486 1.093090 0.000000 11 H 2.508870 3.662318 4.392797 2.550060 2.478001 12 H 4.307420 2.578895 2.497204 3.674815 4.414779 13 C 3.473357 3.107270 3.350175 2.733903 2.679222 14 H 4.311797 3.287647 3.360823 2.745489 2.263595 15 H 3.806058 4.201178 4.420393 3.800269 3.685539 16 C 3.991137 2.731127 2.654974 3.092864 3.351095 17 H 4.925373 2.706576 2.206150 3.240612 3.326181 18 H 4.526009 3.800092 3.650617 4.194277 4.423870 19 C 3.066715 2.329391 3.353277 1.489259 2.248577 20 C 3.909068 1.489542 2.251751 2.332963 3.350065 21 O 3.433014 2.359694 3.350528 2.361278 3.345277 22 O 4.749813 2.505452 2.927820 3.540350 4.530760 23 O 3.320965 3.538581 4.538634 2.504980 2.926844 11 12 13 14 15 11 H 0.000000 12 H 4.886347 0.000000 13 C 2.209301 3.509728 0.000000 14 H 2.489214 4.184625 1.121992 0.000000 15 H 2.599376 4.200421 1.126079 1.802820 0.000000 16 C 3.508655 2.207748 1.522131 2.178196 2.168282 17 H 4.156960 2.496722 2.177488 2.288952 2.911351 18 H 4.226964 2.587787 2.169636 2.889145 2.257937 19 C 2.946980 4.466862 3.897402 4.062345 4.839982 20 C 4.462400 2.977950 4.329983 4.670954 5.353253 21 O 4.100172 4.114913 4.674057 5.000909 5.638462 22 O 5.622288 3.171737 5.336547 5.735112 6.319169 23 O 3.118386 5.616580 4.636467 4.746649 5.446393 16 17 18 19 20 16 C 0.000000 17 H 1.122370 0.000000 18 H 1.126061 1.800035 0.000000 19 C 4.313698 4.623890 5.351328 0.000000 20 C 3.900724 4.030307 4.853719 2.283428 0.000000 21 O 4.668196 4.961717 5.648740 1.410699 1.411893 22 O 4.654975 4.728124 5.477929 3.408593 1.220036 23 O 5.310342 5.684465 6.307272 1.221417 3.410738 21 22 23 21 O 0.000000 22 O 2.235908 0.000000 23 O 2.236134 4.438828 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 0.856122 -0.686809 1.446878 2 6 0 1.307849 -1.361466 0.316760 3 6 0 1.309992 1.350725 0.276094 4 6 0 0.855990 0.711178 1.426130 5 1 0 0.368552 -1.230555 2.270077 6 1 0 0.363785 1.278806 2.230173 7 6 0 -0.288187 -0.712585 -1.019751 8 1 0 0.136369 -1.368765 -1.783148 9 6 0 -0.274686 0.695779 -1.026856 10 1 0 0.138891 1.333562 -1.812369 11 1 0 1.166382 2.436776 0.154270 12 1 0 1.157414 -2.449073 0.223449 13 6 0 2.412026 0.742569 -0.523255 14 1 0 2.380571 1.124527 -1.577762 15 1 0 3.383411 1.100084 -0.079805 16 6 0 2.395974 -0.779474 -0.519894 17 1 0 2.322787 -1.163688 -1.571910 18 1 0 3.374784 -1.157617 -0.111297 19 6 0 -1.453825 1.145776 -0.236270 20 6 0 -1.477443 -1.137521 -0.229920 21 8 0 -2.139412 0.013181 0.250834 22 8 0 -1.999525 -2.207892 0.035080 23 8 0 -1.943040 2.230575 0.038939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573349 0.8538875 0.6486474 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 468.3085382930 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) = -0.513197928472E-01 A.U. after 15 cycles Convg = 0.4625D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503802 -0.000591683 0.000774147 2 6 -0.000256306 -0.000174800 0.000774536 3 6 -0.001177749 0.001073336 0.001340296 4 6 -0.000293938 -0.000082720 -0.000171003 5 1 0.000178415 0.000039499 -0.000277933 6 1 0.000078340 0.000019393 -0.000213197 7 6 -0.001293887 0.000681223 -0.000536900 8 1 0.000187792 0.000074908 -0.000291652 9 6 0.001371486 -0.002032925 -0.000702487 10 1 -0.000115990 -0.000129712 0.000485724 11 1 -0.000182549 0.000143654 -0.000277979 12 1 -0.000005634 -0.000243983 -0.000407609 13 6 -0.000033006 0.000032770 -0.000588578 14 1 0.000092544 0.000040741 -0.000019830 15 1 0.000142659 0.000277145 0.000167866 16 6 -0.000174993 -0.000337334 -0.000404701 17 1 0.000066801 -0.000163957 -0.000008448 18 1 -0.000089108 -0.000003986 0.000026876 19 6 0.000712954 -0.000847565 -0.002804920 20 6 0.001534120 0.004349161 -0.000928576 21 8 0.000587909 0.000343046 0.001741703 22 8 -0.001536786 -0.000763093 0.000686036 23 8 -0.000296878 -0.001703119 0.001636630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349161 RMS 0.000939007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002153671 RMS 0.000363112 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 27 30 32 33 34 37 38 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10602 0.00125 0.00451 0.00642 0.00972 Eigenvalues --- 0.01218 0.01423 0.01586 0.01677 0.02059 Eigenvalues --- 0.02227 0.02655 0.02753 0.03116 0.03262 Eigenvalues --- 0.03374 0.03587 0.03683 0.03817 0.04195 Eigenvalues --- 0.04248 0.04736 0.04980 0.05289 0.05935 Eigenvalues --- 0.06289 0.06802 0.07364 0.07519 0.07789 Eigenvalues --- 0.08223 0.09019 0.09322 0.09521 0.09732 Eigenvalues --- 0.10445 0.12163 0.14779 0.16983 0.22827 Eigenvalues --- 0.27588 0.28189 0.32391 0.34227 0.35440 Eigenvalues --- 0.36407 0.37893 0.39612 0.39821 0.39869 Eigenvalues --- 0.40050 0.40198 0.40222 0.40632 0.42548 Eigenvalues --- 0.44389 0.45528 0.46787 0.50321 0.57549 Eigenvalues --- 0.60878 1.11049 1.14701 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.65427 0.58797 -0.18495 -0.14387 0.12994 R1 D6 D66 D54 D60 1 -0.11546 -0.07437 -0.07325 -0.07277 -0.07187 RFO step: Lambda0=1.717491563D-05 Lambda=-4.10841436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01910891 RMS(Int)= 0.00031090 Iteration 2 RMS(Cart)= 0.00030167 RMS(Int)= 0.00016376 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 -0.00054 0.00000 0.00410 0.00417 2.63380 R2 2.64210 0.00048 0.00000 -0.00086 -0.00069 2.64141 R3 2.07959 0.00005 0.00000 0.00038 0.00038 2.07998 R4 4.12057 0.00042 0.00000 -0.07147 -0.07159 4.04898 R5 2.08233 0.00022 0.00000 0.00150 0.00150 2.08383 R6 2.81736 -0.00038 0.00000 -0.00141 -0.00146 2.81590 R7 2.63054 0.00039 0.00000 0.00107 0.00116 2.63169 R8 4.06965 0.00123 0.00000 0.05434 0.05437 4.12402 R9 2.08297 0.00022 0.00000 -0.00016 -0.00016 2.08280 R10 2.81772 -0.00022 0.00000 -0.00236 -0.00233 2.81539 R11 2.07952 0.00010 0.00000 0.00047 0.00047 2.07998 R12 2.06456 -0.00009 0.00000 0.00184 0.00184 2.06640 R13 2.66158 -0.00128 0.00000 -0.00101 -0.00114 2.66043 R14 2.81483 -0.00117 0.00000 -0.00387 -0.00379 2.81103 R15 2.06564 0.00008 0.00000 -0.00082 -0.00082 2.06482 R16 2.81429 0.00026 0.00000 0.00203 0.00196 2.81626 R17 2.12026 0.00009 0.00000 0.00127 0.00127 2.12152 R18 2.12798 0.00009 0.00000 0.00006 0.00006 2.12804 R19 2.87641 0.00054 0.00000 0.00364 0.00362 2.88003 R20 2.12097 0.00008 0.00000 -0.00027 -0.00027 2.12070 R21 2.12795 0.00007 0.00000 0.00003 0.00003 2.12798 R22 4.31505 -0.00175 0.00000 -0.01393 -0.01403 4.30103 R23 2.66583 -0.00146 0.00000 -0.00664 -0.00658 2.65926 R24 2.30814 -0.00215 0.00000 -0.00427 -0.00427 2.30388 R25 2.66809 -0.00130 0.00000 -0.01458 -0.01450 2.65359 R26 2.30553 0.00028 0.00000 0.00133 0.00133 2.30686 A1 2.06321 0.00019 0.00000 0.00221 0.00217 2.06538 A2 2.10805 -0.00007 0.00000 -0.00173 -0.00173 2.10632 A3 2.10030 -0.00014 0.00000 -0.00202 -0.00205 2.09826 A4 1.68696 -0.00001 0.00000 0.00974 0.00983 1.69679 A5 2.09785 -0.00020 0.00000 -0.01381 -0.01381 2.08404 A6 2.09835 0.00003 0.00000 -0.01051 -0.01083 2.08752 A7 1.71316 0.00001 0.00000 0.00016 0.00005 1.71322 A8 1.64495 -0.00013 0.00000 0.01802 0.01804 1.66299 A9 2.02352 0.00022 0.00000 0.01390 0.01380 2.03731 A10 1.69122 -0.00017 0.00000 -0.01360 -0.01350 1.67771 A11 2.09613 -0.00002 0.00000 -0.00163 -0.00157 2.09456 A12 2.09043 -0.00004 0.00000 0.00371 0.00324 2.09367 A13 1.70814 0.00016 0.00000 0.01341 0.01339 1.72153 A14 1.66641 -0.00022 0.00000 -0.02190 -0.02188 1.64453 A15 2.02518 0.00015 0.00000 0.00682 0.00693 2.03211 A16 2.06192 -0.00015 0.00000 0.00246 0.00246 2.06438 A17 2.10014 0.00006 0.00000 -0.00018 -0.00017 2.09997 A18 2.10893 0.00007 0.00000 -0.00236 -0.00238 2.10656 A19 1.53591 -0.00009 0.00000 0.02970 0.02998 1.56589 A20 1.86883 0.00029 0.00000 0.01304 0.01305 1.88188 A21 1.74619 -0.00021 0.00000 0.00149 0.00153 1.74772 A22 2.20598 0.00007 0.00000 -0.02042 -0.02097 2.18502 A23 2.10532 0.00000 0.00000 0.00550 0.00485 2.11018 A24 1.87087 -0.00007 0.00000 -0.00676 -0.00682 1.86405 A25 1.88400 0.00004 0.00000 -0.00823 -0.00835 1.87565 A26 1.54972 -0.00008 0.00000 -0.01126 -0.01140 1.53832 A27 1.74116 -0.00014 0.00000 0.00724 0.00733 1.74848 A28 2.20270 -0.00005 0.00000 -0.00933 -0.00955 2.19315 A29 1.86699 0.00000 0.00000 0.00215 0.00219 1.86917 A30 2.09989 0.00015 0.00000 0.01482 0.01489 2.11477 A31 1.92226 0.00000 0.00000 -0.00256 -0.00240 1.91986 A32 1.87230 0.00004 0.00000 0.00442 0.00444 1.87674 A33 1.98107 -0.00004 0.00000 0.00530 0.00498 1.98605 A34 1.86107 -0.00009 0.00000 -0.00534 -0.00538 1.85569 A35 1.92004 0.00002 0.00000 -0.00330 -0.00320 1.91684 A36 1.90254 0.00008 0.00000 0.00105 0.00111 1.90365 A37 1.98153 0.00012 0.00000 -0.00042 -0.00081 1.98072 A38 1.92280 -0.00019 0.00000 -0.00052 -0.00046 1.92234 A39 1.87517 0.00002 0.00000 -0.00048 -0.00031 1.87486 A40 1.91869 0.00005 0.00000 -0.00122 -0.00101 1.91768 A41 1.90437 -0.00003 0.00000 0.00000 0.00002 1.90439 A42 1.85650 0.00002 0.00000 0.00291 0.00285 1.85935 A43 1.27398 -0.00030 0.00000 -0.00176 -0.00178 1.27220 A44 1.90233 -0.00044 0.00000 -0.00351 -0.00357 1.89877 A45 2.35336 0.00012 0.00000 -0.00432 -0.00440 2.34897 A46 2.65371 0.00021 0.00000 0.00753 0.00739 2.66110 A47 2.02707 0.00032 0.00000 0.00801 0.00813 2.03520 A48 1.27134 0.00038 0.00000 0.00635 0.00635 1.27769 A49 1.89904 0.00020 0.00000 0.00667 0.00669 1.90573 A50 2.35620 -0.00042 0.00000 -0.01104 -0.01138 2.34483 A51 2.65154 0.00010 0.00000 0.00800 0.00767 2.65920 A52 2.02688 0.00024 0.00000 0.00528 0.00540 2.03228 D1 -1.14502 0.00007 0.00000 -0.01041 -0.01034 -1.15536 D2 -2.95117 0.00011 0.00000 -0.01312 -0.01285 -2.96402 D3 0.58071 -0.00009 0.00000 0.01451 0.01440 0.59511 D4 1.83389 -0.00010 0.00000 -0.02133 -0.02129 1.81260 D5 0.02774 -0.00005 0.00000 -0.02404 -0.02380 0.00394 D6 -2.72357 -0.00025 0.00000 0.00359 0.00346 -2.72011 D7 -0.00169 0.00001 0.00000 -0.00154 -0.00150 -0.00319 D8 2.97413 -0.00015 0.00000 -0.00234 -0.00229 2.97184 D9 -2.98135 0.00016 0.00000 0.00930 0.00937 -2.97199 D10 -0.00553 0.00001 0.00000 0.00850 0.00858 0.00305 D11 -3.05417 0.00011 0.00000 -0.01813 -0.01791 -3.07208 D12 1.00173 0.00001 0.00000 -0.00964 -0.00968 0.99204 D13 -0.94644 0.00008 0.00000 -0.00693 -0.00696 -0.95340 D14 -0.92677 -0.00010 0.00000 -0.03004 -0.02982 -0.95659 D15 3.12912 -0.00020 0.00000 -0.02155 -0.02159 3.10753 D16 1.18095 -0.00013 0.00000 -0.01884 -0.01887 1.16208 D17 1.11500 0.00010 0.00000 -0.01222 -0.01198 1.10302 D18 -1.11230 0.00000 0.00000 -0.00373 -0.00375 -1.11605 D19 -3.06046 0.00007 0.00000 -0.00102 -0.00103 -3.06149 D20 -0.53721 0.00000 0.00000 -0.04320 -0.04306 -0.58027 D21 -2.69770 -0.00001 0.00000 -0.04088 -0.04079 -2.73848 D22 1.57010 0.00005 0.00000 -0.04379 -0.04375 1.52634 D23 1.21232 -0.00009 0.00000 -0.02278 -0.02281 1.18951 D24 -0.94816 -0.00009 0.00000 -0.02047 -0.02054 -0.96870 D25 -2.96355 -0.00003 0.00000 -0.02337 -0.02350 -2.98706 D26 2.97872 -0.00011 0.00000 -0.01100 -0.01075 2.96796 D27 0.81823 -0.00011 0.00000 -0.00869 -0.00848 0.80975 D28 -1.19716 -0.00005 0.00000 -0.01159 -0.01145 -1.20861 D29 1.15737 -0.00023 0.00000 -0.01545 -0.01541 1.14197 D30 -1.81758 -0.00007 0.00000 -0.01487 -0.01484 -1.83241 D31 2.95978 -0.00015 0.00000 -0.00847 -0.00836 2.95142 D32 -0.01517 0.00001 0.00000 -0.00788 -0.00779 -0.02296 D33 -0.59442 0.00014 0.00000 0.01764 0.01767 -0.57674 D34 2.71382 0.00030 0.00000 0.01822 0.01824 2.73206 D35 -1.00826 0.00009 0.00000 -0.00455 -0.00457 -1.01282 D36 3.04276 0.00017 0.00000 0.01178 0.01177 3.05453 D37 0.93835 0.00004 0.00000 -0.00176 -0.00178 0.93657 D38 -3.13375 0.00012 0.00000 -0.00269 -0.00269 -3.13644 D39 0.91727 0.00020 0.00000 0.01363 0.01365 0.93092 D40 -1.18715 0.00007 0.00000 0.00010 0.00010 -1.18704 D41 1.10248 -0.00003 0.00000 -0.00760 -0.00754 1.09494 D42 -1.12969 0.00005 0.00000 0.00872 0.00880 -1.12089 D43 3.04908 -0.00007 0.00000 -0.00481 -0.00475 3.04433 D44 2.74849 -0.00022 0.00000 -0.04909 -0.04910 2.69939 D45 -1.51576 -0.00031 0.00000 -0.05430 -0.05427 -1.57003 D46 0.58698 -0.00021 0.00000 -0.04667 -0.04668 0.54030 D47 0.98256 0.00011 0.00000 -0.02076 -0.02082 0.96174 D48 3.00149 0.00003 0.00000 -0.02597 -0.02599 2.97550 D49 -1.17895 0.00012 0.00000 -0.01834 -0.01840 -1.19735 D50 -0.78951 0.00001 0.00000 -0.02592 -0.02588 -0.81539 D51 1.22942 -0.00007 0.00000 -0.03113 -0.03105 1.19837 D52 -2.95102 0.00002 0.00000 -0.02350 -0.02346 -2.97448 D53 0.00268 0.00003 0.00000 0.00935 0.00940 0.01207 D54 1.78466 -0.00007 0.00000 -0.01694 -0.01688 1.76778 D55 -1.85728 0.00017 0.00000 0.00366 0.00366 -1.85362 D56 -1.75021 -0.00011 0.00000 -0.03123 -0.03078 -1.78099 D57 0.03178 -0.00021 0.00000 -0.05752 -0.05705 -0.02528 D58 2.67302 0.00003 0.00000 -0.03693 -0.03651 2.63651 D59 1.86365 -0.00011 0.00000 0.01364 0.01366 1.87731 D60 -2.63755 -0.00021 0.00000 -0.01265 -0.01262 -2.65016 D61 0.00369 0.00003 0.00000 0.00795 0.00793 0.01162 D62 1.94416 0.00019 0.00000 0.00754 0.00754 1.95170 D63 1.92210 0.00020 0.00000 0.01578 0.01577 1.93787 D64 -1.27287 0.00071 0.00000 0.03891 0.03846 -1.23441 D65 -2.70444 -0.00004 0.00000 0.04473 0.04514 -2.65930 D66 -2.72651 -0.00004 0.00000 0.05297 0.05337 -2.67313 D67 0.36171 0.00048 0.00000 0.07609 0.07606 0.43777 D68 -0.00241 -0.00002 0.00000 -0.00519 -0.00519 -0.00760 D69 -0.02448 -0.00001 0.00000 0.00305 0.00305 -0.02143 D70 3.06374 0.00050 0.00000 0.02617 0.02574 3.08948 D71 -1.96231 -0.00001 0.00000 0.00022 0.00028 -1.96203 D72 -1.94162 -0.00002 0.00000 -0.01123 -0.01109 -1.95271 D73 1.23355 -0.00038 0.00000 -0.01878 -0.01863 1.21492 D74 -0.00241 -0.00002 0.00000 -0.00519 -0.00520 -0.00761 D75 0.01828 -0.00004 0.00000 -0.01664 -0.01658 0.00171 D76 -3.08974 -0.00039 0.00000 -0.02419 -0.02411 -3.11385 D77 2.67420 0.00013 0.00000 0.00593 0.00605 2.68024 D78 2.69489 0.00011 0.00000 -0.00552 -0.00533 2.68956 D79 -0.41313 -0.00024 0.00000 -0.01306 -0.01287 -0.42600 D80 -0.03191 0.00009 0.00000 0.05636 0.05645 0.02454 D81 2.13081 -0.00004 0.00000 0.05442 0.05448 2.18529 D82 -2.12269 0.00000 0.00000 0.05724 0.05735 -2.06534 D83 -2.19462 0.00010 0.00000 0.05838 0.05843 -2.13619 D84 -0.03191 -0.00002 0.00000 0.05645 0.05646 0.02456 D85 1.99778 0.00002 0.00000 0.05926 0.05934 2.05712 D86 2.05366 0.00016 0.00000 0.06608 0.06609 2.11975 D87 -2.06681 0.00003 0.00000 0.06415 0.06412 -2.00269 D88 -0.03712 0.00007 0.00000 0.06697 0.06699 0.02987 D89 0.00228 0.00002 0.00000 0.00491 0.00491 0.00719 D90 -3.02584 -0.00069 0.00000 -0.03941 -0.03991 -3.06575 D91 3.06173 0.00056 0.00000 0.03218 0.03256 3.09430 D92 0.03361 -0.00015 0.00000 -0.01214 -0.01225 0.02136 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.078573 0.001800 NO RMS Displacement 0.019122 0.001200 NO Predicted change in Energy=-2.148299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186125 0.210226 -0.805942 2 6 0 -2.109501 -0.118067 0.016029 3 6 0 -2.726946 2.509299 -0.314877 4 6 0 -3.502157 1.560950 -0.977527 5 1 0 -3.668386 -0.555513 -1.432484 6 1 0 -4.236829 1.867497 -1.737647 7 6 0 -0.569128 0.736521 -1.203723 8 1 0 0.184793 0.354148 -0.510099 9 6 0 -0.877765 2.096342 -1.397742 10 1 0 -0.421357 2.935155 -0.866724 11 1 0 -2.830068 3.577777 -0.564889 12 1 0 -1.737968 -1.156170 0.032846 13 6 0 -2.145303 2.193684 1.019925 14 1 0 -1.226909 2.815122 1.195245 15 1 0 -2.894349 2.508977 1.799443 16 6 0 -1.815911 0.718345 1.213794 17 1 0 -0.739856 0.603519 1.510976 18 1 0 -2.428978 0.312656 2.066801 19 6 0 -1.356673 2.240921 -2.801570 20 6 0 -0.842063 0.045514 -2.492434 21 8 0 -1.330585 0.978006 -3.421755 22 8 0 -0.707906 -1.100359 -2.891406 23 8 0 -1.722394 3.179239 -3.488708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393747 0.000000 3 C 2.395355 2.719152 0.000000 4 C 1.397774 2.397028 1.392631 0.000000 5 H 1.100677 2.172481 3.395354 2.171183 0.000000 6 H 2.172234 3.397554 2.171620 1.100681 2.507435 7 C 2.698868 2.142630 2.930694 3.055078 3.365573 8 H 3.386934 2.400747 3.627811 3.907488 4.065128 9 C 3.039109 2.901643 2.182338 2.711209 3.849819 10 H 3.882380 3.598785 2.408657 3.375210 4.800839 11 H 3.394890 3.809980 1.102173 2.165540 4.305762 12 H 2.160500 1.102713 3.812433 3.393517 2.496897 13 C 2.889845 2.520572 1.489838 2.496241 3.986500 14 H 3.824756 3.282243 2.150374 3.386833 4.922089 15 H 3.486749 3.270767 2.120937 2.996623 4.520574 16 C 2.492991 1.490108 2.524745 2.890554 3.472343 17 H 3.392199 2.152087 3.303674 3.839222 4.310870 18 H 2.972610 2.119729 3.253677 3.460908 3.812460 19 C 3.384250 3.751059 2.851897 2.896997 3.877945 20 C 2.892406 2.815235 3.790089 3.415785 3.077796 21 O 3.297725 3.691402 3.734618 3.321114 3.431354 22 O 3.494046 3.373803 4.872848 4.307358 3.345108 23 O 4.260842 4.827553 3.395754 3.477419 4.686503 6 7 8 9 10 6 H 0.000000 7 C 3.875076 0.000000 8 H 4.831961 1.093490 0.000000 9 C 3.383965 1.407840 2.225350 0.000000 10 H 4.056629 2.229215 2.675108 1.092656 0.000000 11 H 2.505873 3.686827 4.414088 2.588393 2.511166 12 H 4.303663 2.545106 2.504568 3.655867 4.391086 13 C 3.476362 3.090674 3.339793 2.731527 2.661055 14 H 4.308071 3.241652 3.310211 2.713324 2.216988 15 H 3.837285 4.191332 4.411167 3.802482 3.661389 16 C 3.986528 2.720144 2.665945 3.098243 3.344785 17 H 4.937612 2.723311 2.236494 3.272335 3.345359 18 H 4.489954 3.786162 3.670685 4.194145 4.417421 19 C 3.093005 2.331644 3.344678 1.490298 2.258408 20 C 3.926037 1.487536 2.253740 2.324978 3.342149 21 O 3.474718 2.357498 3.341155 2.356342 3.344445 22 O 4.753170 2.498331 2.929697 3.532532 4.524027 23 O 3.333057 3.538086 4.526656 2.501640 2.937189 11 12 13 14 15 11 H 0.000000 12 H 4.894917 0.000000 13 C 2.212747 3.515931 0.000000 14 H 2.499966 4.169354 1.122662 0.000000 15 H 2.595482 4.229821 1.126112 1.799761 0.000000 16 C 3.516899 2.216871 1.524045 2.178014 2.170802 17 H 4.186216 2.505514 2.178310 2.286503 2.890645 18 H 4.212799 2.602290 2.171333 2.909796 2.260946 19 C 2.993462 4.440667 3.902306 4.039935 4.858562 20 C 4.488260 2.936619 4.318535 4.627939 5.357308 21 O 4.143542 4.081046 4.676554 4.970154 5.661284 22 O 5.639256 3.100870 5.311811 5.683403 6.309668 23 O 3.151903 5.585459 4.634430 4.724141 5.457772 16 17 18 19 20 16 C 0.000000 17 H 1.122227 0.000000 18 H 1.126079 1.801853 0.000000 19 C 4.318829 4.653987 5.345005 0.000000 20 C 3.890657 4.043403 4.834903 2.276005 0.000000 21 O 4.668113 4.982071 5.636790 1.407218 1.404220 22 O 4.624719 4.720718 5.435302 3.404867 1.220738 23 O 5.308321 5.709339 6.291283 1.219160 3.404082 21 22 23 21 O 0.000000 22 O 2.233518 0.000000 23 O 2.236832 4.438571 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 0.840447 -0.678881 1.442257 2 6 0 1.277730 -1.359593 0.307380 3 6 0 1.335235 1.358855 0.284440 4 6 0 0.868197 0.718560 1.429569 5 1 0 0.333367 -1.215546 2.258560 6 1 0 0.386114 1.291238 2.236498 7 6 0 -0.281885 -0.713171 -1.011939 8 1 0 0.125740 -1.353668 -1.798912 9 6 0 -0.277041 0.694572 -1.027769 10 1 0 0.152078 1.321272 -1.813263 11 1 0 1.204571 2.447181 0.169296 12 1 0 1.108491 -2.446427 0.229125 13 6 0 2.409284 0.729597 -0.534140 14 1 0 2.346381 1.092658 -1.594611 15 1 0 3.397377 1.092049 -0.133603 16 6 0 2.389831 -0.794088 -0.507393 17 1 0 2.343127 -1.193501 -1.555097 18 1 0 3.355655 -1.167467 -0.064868 19 6 0 -1.459700 1.145621 -0.241091 20 6 0 -1.476301 -1.130294 -0.229544 21 8 0 -2.148109 0.013143 0.232038 22 8 0 -1.978074 -2.206682 0.052968 23 8 0 -1.937278 2.231681 0.039526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582568 0.8569412 0.6501727 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 468.5972627332 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) = -0.513222194791E-01 A.U. after 15 cycles Convg = 0.2074D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718367 0.000926505 -0.000938483 2 6 -0.000954025 -0.000623920 -0.000411709 3 6 0.000535065 -0.001704101 -0.000685167 4 6 0.000447149 -0.000303441 0.000281614 5 1 -0.000109655 -0.000036833 0.000112427 6 1 0.000012975 -0.000079201 0.000017552 7 6 0.000905918 0.001464014 0.001373094 8 1 -0.000410633 -0.001186051 -0.000050295 9 6 -0.001683079 0.002114651 0.000645881 10 1 -0.000524038 0.000632782 -0.000848341 11 1 0.000451635 -0.000146474 -0.000011842 12 1 0.000671483 0.000309145 0.000675804 13 6 0.000465622 0.000043874 0.000716759 14 1 0.000000442 0.000057804 0.000044542 15 1 -0.000135510 -0.000130547 -0.000058116 16 6 0.000007677 0.000676263 0.000060795 17 1 0.000016604 -0.000049770 0.000075965 18 1 0.000079868 0.000122387 0.000058070 19 6 0.002704284 0.000634590 0.004752776 20 6 0.002556924 -0.004069919 0.000962439 21 8 -0.001842492 0.000529935 -0.004382955 22 8 -0.000989082 -0.000579065 -0.000440652 23 8 -0.001488765 0.001397370 -0.001950156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752776 RMS 0.001277056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003318424 RMS 0.000534203 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 38 39 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10230 0.00118 0.00416 0.00648 0.00999 Eigenvalues --- 0.01334 0.01408 0.01608 0.01837 0.02026 Eigenvalues --- 0.02238 0.02676 0.02761 0.03108 0.03277 Eigenvalues --- 0.03390 0.03608 0.03671 0.03845 0.04200 Eigenvalues --- 0.04366 0.04805 0.04995 0.05339 0.05951 Eigenvalues --- 0.06264 0.06771 0.07329 0.07436 0.07602 Eigenvalues --- 0.08181 0.08935 0.09226 0.09491 0.09670 Eigenvalues --- 0.10540 0.12214 0.14870 0.17027 0.22935 Eigenvalues --- 0.27756 0.28252 0.32434 0.34188 0.35491 Eigenvalues --- 0.36510 0.37877 0.39623 0.39819 0.39868 Eigenvalues --- 0.40051 0.40204 0.40228 0.40634 0.42541 Eigenvalues --- 0.44402 0.45547 0.46815 0.50349 0.57683 Eigenvalues --- 0.60909 1.11066 1.14816 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.63973 -0.59931 0.18257 0.13834 -0.13027 R1 D58 D3 D6 D66 1 0.11347 -0.07719 0.07671 0.07530 0.07210 RFO step: Lambda0=1.252427094D-05 Lambda=-2.64906266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00993938 RMS(Int)= 0.00006398 Iteration 2 RMS(Cart)= 0.00006116 RMS(Int)= 0.00003147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 0.00052 0.00000 -0.00168 -0.00166 2.63214 R2 2.64141 -0.00103 0.00000 -0.00029 -0.00026 2.64115 R3 2.07998 0.00001 0.00000 -0.00020 -0.00020 2.07978 R4 4.04898 0.00020 0.00000 0.03202 0.03199 4.08097 R5 2.08383 -0.00005 0.00000 -0.00053 -0.00053 2.08330 R6 2.81590 0.00055 0.00000 0.00096 0.00095 2.81684 R7 2.63169 -0.00030 0.00000 -0.00115 -0.00113 2.63056 R8 4.12402 -0.00104 0.00000 -0.01702 -0.01700 4.10702 R9 2.08280 -0.00018 0.00000 0.00013 0.00013 2.08294 R10 2.81539 0.00037 0.00000 0.00105 0.00106 2.81645 R11 2.07998 -0.00004 0.00000 -0.00011 -0.00011 2.07988 R12 2.06640 0.00010 0.00000 -0.00064 -0.00064 2.06576 R13 2.66043 0.00112 0.00000 0.00087 0.00083 2.66127 R14 2.81103 0.00202 0.00000 0.00467 0.00468 2.81572 R15 2.06482 -0.00015 0.00000 0.00009 0.00009 2.06491 R16 2.81626 -0.00091 0.00000 -0.00503 -0.00504 2.81122 R17 2.12152 0.00004 0.00000 -0.00032 -0.00032 2.12120 R18 2.12804 0.00001 0.00000 -0.00010 -0.00010 2.12795 R19 2.88003 -0.00055 0.00000 -0.00215 -0.00215 2.87787 R20 2.12070 0.00004 0.00000 0.00020 0.00020 2.12090 R21 2.12798 -0.00004 0.00000 0.00000 0.00000 2.12798 R22 4.30103 0.00136 0.00000 0.00610 0.00607 4.30709 R23 2.65926 0.00213 0.00000 0.00420 0.00422 2.66348 R24 2.30388 0.00262 0.00000 0.00294 0.00294 2.30682 R25 2.65359 0.00332 0.00000 0.00877 0.00880 2.66239 R26 2.30686 0.00058 0.00000 -0.00067 -0.00067 2.30619 A1 2.06538 -0.00031 0.00000 -0.00217 -0.00216 2.06322 A2 2.10632 0.00016 0.00000 0.00081 0.00081 2.10714 A3 2.09826 0.00017 0.00000 0.00177 0.00176 2.10002 A4 1.69679 0.00001 0.00000 -0.00608 -0.00609 1.69070 A5 2.08404 0.00031 0.00000 0.00814 0.00814 2.09218 A6 2.08752 0.00010 0.00000 0.00468 0.00464 2.09216 A7 1.71322 -0.00003 0.00000 -0.00062 -0.00062 1.71260 A8 1.66299 -0.00009 0.00000 -0.00518 -0.00517 1.65782 A9 2.03731 -0.00037 0.00000 -0.00803 -0.00806 2.02926 A10 1.67771 0.00024 0.00000 0.00816 0.00816 1.68587 A11 2.09456 -0.00009 0.00000 -0.00043 -0.00040 2.09416 A12 2.09367 0.00025 0.00000 0.00128 0.00121 2.09488 A13 1.72153 -0.00048 0.00000 -0.00812 -0.00812 1.71341 A14 1.64453 0.00027 0.00000 0.00622 0.00621 1.65073 A15 2.03211 -0.00017 0.00000 -0.00325 -0.00324 2.02887 A16 2.06438 0.00030 0.00000 -0.00056 -0.00056 2.06382 A17 2.09997 -0.00021 0.00000 -0.00032 -0.00032 2.09965 A18 2.10656 -0.00008 0.00000 0.00087 0.00086 2.10742 A19 1.56589 -0.00019 0.00000 -0.01247 -0.01241 1.55348 A20 1.88188 -0.00020 0.00000 -0.00349 -0.00351 1.87837 A21 1.74772 0.00013 0.00000 0.00166 0.00166 1.74938 A22 2.18502 0.00047 0.00000 0.01503 0.01501 2.20003 A23 2.11018 -0.00036 0.00000 -0.00969 -0.00978 2.10040 A24 1.86405 0.00002 0.00000 0.00213 0.00213 1.86618 A25 1.87565 -0.00027 0.00000 0.00029 0.00025 1.87590 A26 1.53832 -0.00005 0.00000 0.00169 0.00166 1.53998 A27 1.74848 0.00028 0.00000 -0.00272 -0.00269 1.74580 A28 2.19315 0.00054 0.00000 0.00817 0.00818 2.20133 A29 1.86917 -0.00005 0.00000 -0.00009 -0.00010 1.86907 A30 2.11477 -0.00048 0.00000 -0.00825 -0.00823 2.10654 A31 1.91986 0.00005 0.00000 0.00069 0.00070 1.92057 A32 1.87674 0.00011 0.00000 0.00018 0.00016 1.87690 A33 1.98605 -0.00030 0.00000 -0.00405 -0.00406 1.98199 A34 1.85569 -0.00001 0.00000 0.00125 0.00124 1.85693 A35 1.91684 0.00021 0.00000 0.00225 0.00226 1.91910 A36 1.90365 -0.00005 0.00000 -0.00003 -0.00003 1.90362 A37 1.98072 0.00000 0.00000 0.00169 0.00165 1.98237 A38 1.92234 0.00006 0.00000 -0.00072 -0.00072 1.92162 A39 1.87486 0.00003 0.00000 -0.00018 -0.00016 1.87471 A40 1.91768 0.00002 0.00000 0.00069 0.00072 1.91840 A41 1.90439 -0.00007 0.00000 -0.00087 -0.00088 1.90351 A42 1.85935 -0.00004 0.00000 -0.00079 -0.00080 1.85855 A43 1.27220 0.00069 0.00000 0.00187 0.00187 1.27407 A44 1.89877 0.00183 0.00000 0.00378 0.00374 1.90251 A45 2.34897 -0.00019 0.00000 0.00484 0.00485 2.35381 A46 2.66110 -0.00048 0.00000 -0.00685 -0.00686 2.65424 A47 2.03520 -0.00163 0.00000 -0.00851 -0.00849 2.02670 A48 1.27769 -0.00066 0.00000 -0.00383 -0.00383 1.27386 A49 1.90573 0.00016 0.00000 -0.00315 -0.00317 1.90256 A50 2.34483 0.00060 0.00000 0.00616 0.00616 2.35098 A51 2.65920 0.00008 0.00000 -0.00279 -0.00281 2.65640 A52 2.03228 -0.00075 0.00000 -0.00304 -0.00302 2.02926 D1 -1.15536 0.00001 0.00000 0.00189 0.00192 -1.15344 D2 -2.96402 -0.00005 0.00000 0.00416 0.00424 -2.95978 D3 0.59511 -0.00007 0.00000 -0.00675 -0.00676 0.58835 D4 1.81260 0.00010 0.00000 0.00478 0.00479 1.81739 D5 0.00394 0.00005 0.00000 0.00705 0.00711 0.01106 D6 -2.72011 0.00003 0.00000 -0.00387 -0.00389 -2.72401 D7 -0.00319 0.00001 0.00000 0.00225 0.00226 -0.00093 D8 2.97184 0.00009 0.00000 0.00227 0.00227 2.97411 D9 -2.97199 -0.00009 0.00000 -0.00052 -0.00050 -2.97249 D10 0.00305 0.00000 0.00000 -0.00051 -0.00049 0.00255 D11 -3.07208 0.00037 0.00000 0.02256 0.02261 -3.04947 D12 0.99204 -0.00002 0.00000 0.01218 0.01217 1.00421 D13 -0.95340 -0.00003 0.00000 0.01026 0.01027 -0.94313 D14 -0.95659 0.00069 0.00000 0.02937 0.02942 -0.92717 D15 3.10753 0.00030 0.00000 0.01900 0.01898 3.12651 D16 1.16208 0.00029 0.00000 0.01708 0.01708 1.17917 D17 1.10302 0.00029 0.00000 0.01992 0.01997 1.12298 D18 -1.11605 -0.00010 0.00000 0.00954 0.00953 -1.10652 D19 -3.06149 -0.00011 0.00000 0.00763 0.00763 -3.05387 D20 -0.58027 0.00009 0.00000 0.01396 0.01400 -0.56627 D21 -2.73848 0.00003 0.00000 0.01238 0.01240 -2.72608 D22 1.52634 0.00002 0.00000 0.01380 0.01381 1.54015 D23 1.18951 0.00007 0.00000 0.00473 0.00472 1.19424 D24 -0.96870 0.00000 0.00000 0.00315 0.00312 -0.96557 D25 -2.98706 0.00000 0.00000 0.00457 0.00454 -2.98252 D26 2.96796 -0.00008 0.00000 -0.00035 -0.00029 2.96768 D27 0.80975 -0.00015 0.00000 -0.00193 -0.00189 0.80787 D28 -1.20861 -0.00015 0.00000 -0.00051 -0.00047 -1.20908 D29 1.14197 0.00041 0.00000 0.00559 0.00559 1.14756 D30 -1.83241 0.00034 0.00000 0.00569 0.00570 -1.82671 D31 2.95142 -0.00003 0.00000 0.00095 0.00095 2.95237 D32 -0.02296 -0.00010 0.00000 0.00105 0.00107 -0.02189 D33 -0.57674 -0.00011 0.00000 -0.00683 -0.00684 -0.58358 D34 2.73206 -0.00018 0.00000 -0.00672 -0.00673 2.72533 D35 -1.01282 -0.00007 0.00000 0.00895 0.00895 -1.00387 D36 3.05453 -0.00057 0.00000 -0.00045 -0.00044 3.05409 D37 0.93657 -0.00009 0.00000 0.00783 0.00782 0.94439 D38 -3.13644 0.00007 0.00000 0.00918 0.00919 -3.12724 D39 0.93092 -0.00043 0.00000 -0.00021 -0.00020 0.93071 D40 -1.18704 0.00005 0.00000 0.00806 0.00806 -1.17898 D41 1.09494 0.00027 0.00000 0.01252 0.01255 1.10749 D42 -1.12089 -0.00023 0.00000 0.00313 0.00316 -1.11773 D43 3.04433 0.00025 0.00000 0.01141 0.01142 3.05575 D44 2.69939 0.00015 0.00000 0.01488 0.01489 2.71428 D45 -1.57003 0.00023 0.00000 0.01681 0.01682 -1.55321 D46 0.54030 0.00005 0.00000 0.01435 0.01435 0.55465 D47 0.96174 -0.00034 0.00000 0.00142 0.00141 0.96316 D48 2.97550 -0.00026 0.00000 0.00335 0.00335 2.97885 D49 -1.19735 -0.00044 0.00000 0.00089 0.00087 -1.19648 D50 -0.81539 0.00008 0.00000 0.00793 0.00794 -0.80744 D51 1.19837 0.00016 0.00000 0.00987 0.00988 1.20825 D52 -2.97448 -0.00001 0.00000 0.00740 0.00740 -2.96708 D53 0.01207 0.00004 0.00000 -0.01204 -0.01201 0.00006 D54 1.76778 0.00000 0.00000 -0.00589 -0.00588 1.76190 D55 -1.85362 -0.00015 0.00000 -0.00906 -0.00904 -1.86266 D56 -1.78099 0.00022 0.00000 -0.00019 -0.00006 -1.78105 D57 -0.02528 0.00018 0.00000 0.00597 0.00607 -0.01921 D58 2.63651 0.00003 0.00000 0.00280 0.00291 2.63942 D59 1.87731 0.00011 0.00000 -0.01070 -0.01069 1.86663 D60 -2.65016 0.00007 0.00000 -0.00455 -0.00456 -2.65472 D61 0.01162 -0.00008 0.00000 -0.00772 -0.00772 0.00390 D62 1.95170 -0.00010 0.00000 0.00259 0.00256 1.95426 D63 1.93787 -0.00006 0.00000 -0.00292 -0.00294 1.93493 D64 -1.23441 0.00021 0.00000 -0.00449 -0.00457 -1.23898 D65 -2.65930 -0.00034 0.00000 -0.01355 -0.01345 -2.67275 D66 -2.67313 -0.00029 0.00000 -0.01906 -0.01895 -2.69208 D67 0.43777 -0.00002 0.00000 -0.02063 -0.02058 0.41720 D68 -0.00760 0.00006 0.00000 0.00506 0.00505 -0.00255 D69 -0.02143 0.00010 0.00000 -0.00045 -0.00045 -0.02187 D70 3.08948 0.00037 0.00000 -0.00202 -0.00208 3.08740 D71 -1.96203 0.00024 0.00000 0.00587 0.00590 -1.95613 D72 -1.95271 0.00023 0.00000 0.01436 0.01440 -1.93831 D73 1.21492 -0.00007 0.00000 0.00883 0.00887 1.22379 D74 -0.00761 0.00005 0.00000 0.00506 0.00505 -0.00255 D75 0.00171 0.00004 0.00000 0.01355 0.01356 0.01527 D76 -3.11385 -0.00026 0.00000 0.00802 0.00803 -3.10582 D77 2.68024 0.00024 0.00000 0.00738 0.00739 2.68763 D78 2.68956 0.00022 0.00000 0.01587 0.01589 2.70545 D79 -0.42600 -0.00007 0.00000 0.01034 0.01036 -0.41564 D80 0.02454 -0.00006 0.00000 -0.01727 -0.01725 0.00730 D81 2.18529 0.00003 0.00000 -0.01645 -0.01644 2.16885 D82 -2.06534 -0.00005 0.00000 -0.01752 -0.01750 -2.08284 D83 -2.13619 -0.00007 0.00000 -0.01696 -0.01695 -2.15314 D84 0.02456 0.00002 0.00000 -0.01614 -0.01614 0.00842 D85 2.05712 -0.00006 0.00000 -0.01721 -0.01720 2.03991 D86 2.11975 -0.00015 0.00000 -0.01971 -0.01970 2.10005 D87 -2.00269 -0.00006 0.00000 -0.01889 -0.01889 -2.02158 D88 0.02987 -0.00015 0.00000 -0.01996 -0.01996 0.00991 D89 0.00719 -0.00005 0.00000 -0.00478 -0.00478 0.00241 D90 -3.06575 -0.00057 0.00000 0.00537 0.00532 -3.06043 D91 3.09430 0.00047 0.00000 -0.00837 -0.00831 3.08598 D92 0.02136 -0.00005 0.00000 0.00179 0.00178 0.02314 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.041281 0.001800 NO RMS Displacement 0.009940 0.001200 NO Predicted change in Energy=-1.281327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188118 0.202582 -0.800946 2 6 0 -2.115961 -0.122121 0.026778 3 6 0 -2.720941 2.501514 -0.321941 4 6 0 -3.498753 1.553372 -0.980572 5 1 0 -3.671560 -0.566178 -1.422677 6 1 0 -4.231057 1.858074 -1.743633 7 6 0 -0.566566 0.735889 -1.208890 8 1 0 0.179996 0.332938 -0.519500 9 6 0 -0.874120 2.097639 -1.394107 10 1 0 -0.421457 2.938382 -0.862833 11 1 0 -2.820131 3.569150 -0.577395 12 1 0 -1.737643 -1.157232 0.054691 13 6 0 -2.149005 2.195242 1.019843 14 1 0 -1.236281 2.822923 1.201330 15 1 0 -2.907699 2.507034 1.791324 16 6 0 -1.814812 0.722651 1.217401 17 1 0 -0.736206 0.610870 1.506792 18 1 0 -2.419863 0.320402 2.077729 19 6 0 -1.349108 2.251879 -2.795408 20 6 0 -0.847071 0.048268 -2.500646 21 8 0 -1.341125 0.990507 -3.424241 22 8 0 -0.717188 -1.093626 -2.911184 23 8 0 -1.707692 3.193628 -3.484378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392868 0.000000 3 C 2.394324 2.714971 0.000000 4 C 1.397638 2.394607 1.392034 0.000000 5 H 1.100571 2.172094 3.395000 2.172053 0.000000 6 H 2.171872 3.395461 2.171560 1.100625 2.508595 7 C 2.706172 2.159556 2.923259 3.052560 3.373732 8 H 3.382366 2.403522 3.627284 3.903235 4.056922 9 C 3.049208 2.913489 2.173339 2.712182 3.862953 10 H 3.891380 3.609630 2.402300 3.376664 4.812331 11 H 3.393989 3.806095 1.102244 2.164818 4.305852 12 H 2.164507 1.102433 3.807250 3.394209 2.504395 13 C 2.892355 2.521397 1.490401 2.497093 3.988673 14 H 3.832096 3.290394 2.151250 3.389872 4.929706 15 H 3.479798 3.263882 2.121508 2.990355 4.511975 16 C 2.496031 1.490609 2.520912 2.890820 3.475429 17 H 3.391788 2.152078 3.295143 3.834964 4.310861 18 H 2.981757 2.120043 3.256734 3.469499 3.821729 19 C 3.399920 3.766786 2.839416 2.898709 3.901233 20 C 2.897119 2.833194 3.778434 3.406961 3.085012 21 O 3.303616 3.707808 3.716355 3.308125 3.443900 22 O 3.498393 3.395881 4.862534 4.297786 3.349950 23 O 4.282385 4.846555 3.392153 3.488178 4.716305 6 7 8 9 10 6 H 0.000000 7 C 3.869591 0.000000 8 H 4.825135 1.093154 0.000000 9 C 3.383575 1.408282 2.233892 0.000000 10 H 4.056590 2.234230 2.695916 1.092705 0.000000 11 H 2.505714 3.674875 4.413296 2.572804 2.496594 12 H 4.306176 2.559681 2.495524 3.665907 4.398664 13 C 3.476409 3.098560 3.355891 2.731668 2.661043 14 H 4.309574 3.257819 3.341724 2.719097 2.222170 15 H 3.829928 4.197516 4.427241 3.801317 3.662240 16 C 3.986872 2.728586 2.673567 3.097656 3.343393 17 H 4.933027 2.723846 2.241101 3.262624 3.336390 18 H 4.499741 3.795946 3.674919 4.195419 4.415241 19 C 3.093047 2.329729 3.346678 1.487632 2.250926 20 C 3.911499 1.490013 2.249632 2.329180 3.349079 21 O 3.453812 2.360624 3.344208 2.359084 3.346761 22 O 4.735291 2.503521 2.925778 3.536993 4.532138 23 O 3.343841 3.538431 4.531823 2.503051 2.931219 11 12 13 14 15 11 H 0.000000 12 H 4.889785 0.000000 13 C 2.211153 3.512808 0.000000 14 H 2.495856 4.172262 1.122491 0.000000 15 H 2.597419 4.220399 1.126061 1.800421 0.000000 16 C 3.512053 2.211743 1.522905 2.178554 2.169749 17 H 4.175882 2.497530 2.177925 2.288353 2.896856 18 H 4.214767 2.596442 2.169680 2.903713 2.258622 19 C 2.969629 4.460500 3.898613 4.038903 4.851022 20 C 4.470846 2.962448 4.324161 4.642717 5.358425 21 O 4.115992 4.107673 4.674819 4.976409 5.652974 22 O 5.622314 3.137163 5.321628 5.702769 6.314798 23 O 3.135138 5.608555 4.634602 4.723929 5.453848 16 17 18 19 20 16 C 0.000000 17 H 1.122333 0.000000 18 H 1.126080 1.801400 0.000000 19 C 4.319498 4.645157 5.350195 0.000000 20 C 3.900666 4.048255 4.848634 2.279216 0.000000 21 O 4.673432 4.982482 5.646626 1.409451 1.408875 22 O 4.642075 4.735417 5.457824 3.406630 1.220382 23 O 5.312620 5.703174 6.300766 1.220718 3.406125 21 22 23 21 O 0.000000 22 O 2.235203 0.000000 23 O 2.234218 4.437363 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 0.851222 -0.696559 1.438224 2 6 0 1.299597 -1.360033 0.298556 3 6 0 1.318128 1.354872 0.295239 4 6 0 0.860430 0.701047 1.435757 5 1 0 0.352785 -1.247494 2.250189 6 1 0 0.371255 1.261031 2.247238 7 6 0 -0.282430 -0.708224 -1.019024 8 1 0 0.125937 -1.356281 -1.798924 9 6 0 -0.278751 0.700037 -1.025584 10 1 0 0.147364 1.339548 -1.802408 11 1 0 1.173787 2.442386 0.188367 12 1 0 1.146292 -2.447308 0.200119 13 6 0 2.406144 0.750674 -0.524798 14 1 0 2.348370 1.129658 -1.579795 15 1 0 3.386958 1.115768 -0.109197 16 6 0 2.399084 -0.772202 -0.518449 17 1 0 2.346626 -1.158676 -1.570836 18 1 0 3.372357 -1.142725 -0.090071 19 6 0 -1.462190 1.143964 -0.241078 20 6 0 -1.474161 -1.135207 -0.233147 21 8 0 -2.145624 0.009242 0.240459 22 8 0 -1.978150 -2.211142 0.045582 23 8 0 -1.950497 2.226134 0.042853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577830 0.8546769 0.6491803 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 468.3901640941 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) = -0.514513051399E-01 A.U. after 14 cycles Convg = 0.5828D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505905 -0.000354097 0.000103727 2 6 -0.000874817 -0.000443640 0.000269016 3 6 -0.000598981 -0.000017958 0.000309779 4 6 0.000037529 0.000449492 0.000044705 5 1 -0.000057353 0.000008961 -0.000013192 6 1 0.000068152 -0.000009434 -0.000099998 7 6 0.000448250 0.000911482 -0.000912240 8 1 -0.000478560 -0.000135556 0.000348918 9 6 0.000426692 -0.000636121 0.000889233 10 1 -0.000053997 0.000136908 -0.000127182 11 1 0.000165982 0.000017622 -0.000069589 12 1 0.000230509 0.000102532 0.000014571 13 6 0.000185511 -0.000000460 -0.000218561 14 1 0.000021320 -0.000009643 0.000063181 15 1 -0.000107712 0.000021317 -0.000094604 16 6 0.000155358 0.000018637 -0.000120298 17 1 0.000031361 -0.000054076 -0.000000730 18 1 0.000040673 -0.000028122 0.000052895 19 6 -0.000210150 0.000145376 -0.000881226 20 6 0.000879295 0.000586081 -0.000142196 21 8 0.000432708 -0.000131160 -0.000032642 22 8 -0.000898991 -0.000409801 0.000191880 23 8 -0.000348683 -0.000168340 0.000424551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912240 RMS 0.000371706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000487509 RMS 0.000124329 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 37 38 39 40 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09889 -0.00162 0.00402 0.00770 0.01009 Eigenvalues --- 0.01327 0.01409 0.01609 0.01864 0.02094 Eigenvalues --- 0.02234 0.02681 0.02785 0.03077 0.03266 Eigenvalues --- 0.03385 0.03615 0.03647 0.03839 0.04198 Eigenvalues --- 0.04427 0.04823 0.05057 0.05358 0.05974 Eigenvalues --- 0.06279 0.06748 0.07293 0.07426 0.07607 Eigenvalues --- 0.08173 0.08898 0.09216 0.09485 0.09662 Eigenvalues --- 0.10393 0.12188 0.14835 0.17034 0.22902 Eigenvalues --- 0.27940 0.28242 0.32453 0.34173 0.35475 Eigenvalues --- 0.36497 0.37745 0.39622 0.39808 0.39868 Eigenvalues --- 0.40051 0.40206 0.40225 0.40633 0.42447 Eigenvalues --- 0.44398 0.45541 0.46812 0.50395 0.57664 Eigenvalues --- 0.60862 1.11007 1.14834 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.63680 -0.59731 0.18184 0.14010 -0.12843 R1 D54 D6 D3 D20 1 0.11312 0.08337 0.07908 0.07859 -0.07802 RFO step: Lambda0=2.231471171D-06 Lambda=-1.65883796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07505301 RMS(Int)= 0.00253795 Iteration 2 RMS(Cart)= 0.00317583 RMS(Int)= 0.00067297 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00067297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 -0.00031 0.00000 -0.00209 -0.00183 2.63031 R2 2.64115 0.00032 0.00000 0.00107 0.00169 2.64285 R3 2.07978 0.00003 0.00000 0.00066 0.00066 2.08044 R4 4.08097 0.00030 0.00000 0.02688 0.02660 4.10757 R5 2.08330 -0.00002 0.00000 -0.00148 -0.00148 2.08182 R6 2.81684 -0.00004 0.00000 -0.00207 -0.00194 2.81490 R7 2.63056 -0.00020 0.00000 0.01221 0.01253 2.64310 R8 4.10702 0.00015 0.00000 -0.07250 -0.07253 4.03448 R9 2.08294 0.00002 0.00000 -0.00001 -0.00001 2.08293 R10 2.81645 -0.00012 0.00000 -0.00447 -0.00465 2.81180 R11 2.07988 0.00002 0.00000 -0.00046 -0.00046 2.07941 R12 2.06576 -0.00006 0.00000 -0.00300 -0.00300 2.06276 R13 2.66127 -0.00043 0.00000 -0.00022 -0.00109 2.66018 R14 2.81572 0.00000 0.00000 -0.00361 -0.00372 2.81199 R15 2.06491 0.00002 0.00000 -0.00051 -0.00051 2.06440 R16 2.81122 0.00049 0.00000 0.02202 0.02197 2.83319 R17 2.12120 0.00002 0.00000 -0.00146 -0.00146 2.11974 R18 2.12795 0.00001 0.00000 0.00118 0.00118 2.12912 R19 2.87787 0.00009 0.00000 0.00050 0.00040 2.87828 R20 2.12090 0.00004 0.00000 0.00136 0.00136 2.12226 R21 2.12798 0.00003 0.00000 -0.00029 -0.00029 2.12769 R22 4.30709 -0.00011 0.00000 -0.00978 -0.01002 4.29707 R23 2.66348 0.00006 0.00000 -0.01200 -0.01141 2.65207 R24 2.30682 -0.00027 0.00000 -0.00368 -0.00368 2.30315 R25 2.66239 -0.00010 0.00000 -0.01692 -0.01663 2.64576 R26 2.30619 0.00022 0.00000 0.00033 0.00033 2.30652 A1 2.06322 -0.00001 0.00000 0.00536 0.00473 2.06795 A2 2.10714 0.00005 0.00000 0.00053 0.00084 2.10797 A3 2.10002 -0.00004 0.00000 -0.00432 -0.00408 2.09594 A4 1.69070 -0.00008 0.00000 -0.03200 -0.03212 1.65858 A5 2.09218 0.00005 0.00000 0.01005 0.01000 2.10218 A6 2.09216 0.00008 0.00000 0.01260 0.01150 2.10366 A7 1.71260 0.00001 0.00000 0.00130 0.00222 1.71482 A8 1.65782 -0.00007 0.00000 -0.01221 -0.01291 1.64492 A9 2.02926 -0.00007 0.00000 -0.00550 -0.00537 2.02389 A10 1.68587 -0.00002 0.00000 0.02393 0.02382 1.70969 A11 2.09416 0.00000 0.00000 0.00460 0.00482 2.09898 A12 2.09488 0.00003 0.00000 -0.01944 -0.02033 2.07455 A13 1.71341 -0.00006 0.00000 -0.02257 -0.02188 1.69154 A14 1.65073 -0.00004 0.00000 0.01776 0.01725 1.66799 A15 2.02887 0.00002 0.00000 0.00717 0.00774 2.03662 A16 2.06382 -0.00001 0.00000 -0.00426 -0.00480 2.05902 A17 2.09965 -0.00001 0.00000 0.00148 0.00169 2.10135 A18 2.10742 0.00002 0.00000 0.00202 0.00228 2.10970 A19 1.55348 -0.00019 0.00000 -0.04817 -0.04751 1.50598 A20 1.87837 0.00008 0.00000 -0.00346 -0.00572 1.87265 A21 1.74938 -0.00018 0.00000 0.01484 0.01635 1.76573 A22 2.20003 0.00001 0.00000 0.00342 0.00284 2.20287 A23 2.10040 0.00004 0.00000 0.02046 0.02029 2.12069 A24 1.86618 0.00010 0.00000 -0.00160 -0.00183 1.86435 A25 1.87590 0.00001 0.00000 0.00928 0.00664 1.88254 A26 1.53998 -0.00002 0.00000 0.03046 0.03146 1.57144 A27 1.74580 -0.00013 0.00000 -0.05095 -0.04976 1.69604 A28 2.20133 0.00012 0.00000 -0.00399 -0.00417 2.19716 A29 1.86907 -0.00003 0.00000 -0.00386 -0.00389 1.86518 A30 2.10654 -0.00002 0.00000 0.01078 0.01111 2.11765 A31 1.92057 0.00002 0.00000 0.00867 0.00952 1.93009 A32 1.87690 -0.00009 0.00000 -0.01441 -0.01350 1.86340 A33 1.98199 0.00004 0.00000 0.00197 -0.00092 1.98107 A34 1.85693 0.00002 0.00000 0.00415 0.00375 1.86068 A35 1.91910 -0.00003 0.00000 -0.00051 0.00017 1.91926 A36 1.90362 0.00004 0.00000 -0.00009 0.00086 1.90449 A37 1.98237 -0.00004 0.00000 0.00261 0.00029 1.98266 A38 1.92162 0.00002 0.00000 -0.00534 -0.00451 1.91710 A39 1.87471 -0.00002 0.00000 0.00520 0.00578 1.88049 A40 1.91840 0.00002 0.00000 -0.00015 0.00016 1.91857 A41 1.90351 0.00005 0.00000 0.00188 0.00292 1.90643 A42 1.85855 -0.00003 0.00000 -0.00447 -0.00481 1.85374 A43 1.27407 -0.00010 0.00000 -0.00218 -0.00256 1.27151 A44 1.90251 -0.00009 0.00000 -0.00672 -0.00709 1.89542 A45 2.35381 -0.00007 0.00000 -0.02000 -0.01984 2.33397 A46 2.65424 0.00018 0.00000 0.02165 0.02183 2.67607 A47 2.02670 0.00016 0.00000 0.02632 0.02626 2.05296 A48 1.27386 0.00003 0.00000 0.00780 0.00761 1.28147 A49 1.90256 0.00009 0.00000 0.00510 0.00438 1.90694 A50 2.35098 -0.00004 0.00000 -0.00890 -0.00886 2.34212 A51 2.65640 0.00003 0.00000 0.00342 0.00289 2.65929 A52 2.02926 -0.00005 0.00000 0.00375 0.00442 2.03368 D1 -1.15344 0.00004 0.00000 0.00914 0.01020 -1.14324 D2 -2.95978 0.00006 0.00000 0.02480 0.02510 -2.93467 D3 0.58835 -0.00008 0.00000 -0.02172 -0.02214 0.56621 D4 1.81739 0.00003 0.00000 0.01912 0.01997 1.83735 D5 0.01106 0.00006 0.00000 0.03478 0.03486 0.04592 D6 -2.72401 -0.00008 0.00000 -0.01175 -0.01238 -2.73638 D7 -0.00093 0.00001 0.00000 -0.01528 -0.01520 -0.01613 D8 2.97411 -0.00003 0.00000 -0.02022 -0.02044 2.95367 D9 -2.97249 0.00000 0.00000 -0.02571 -0.02538 -2.99787 D10 0.00255 -0.00004 0.00000 -0.03064 -0.03062 -0.02807 D11 -3.04947 0.00003 0.00000 0.07971 0.07962 -2.96985 D12 1.00421 0.00007 0.00000 0.09551 0.09497 1.09918 D13 -0.94313 0.00001 0.00000 0.09225 0.09209 -0.85104 D14 -0.92717 0.00006 0.00000 0.08268 0.08292 -0.84425 D15 3.12651 0.00010 0.00000 0.09849 0.09826 -3.05841 D16 1.17917 0.00004 0.00000 0.09522 0.09539 1.27456 D17 1.12298 -0.00003 0.00000 0.07475 0.07517 1.19815 D18 -1.10652 0.00001 0.00000 0.09055 0.09051 -1.01601 D19 -3.05387 -0.00005 0.00000 0.08729 0.08763 -2.96623 D20 -0.56627 0.00007 0.00000 0.10168 0.10147 -0.46480 D21 -2.72608 0.00006 0.00000 0.10408 0.10451 -2.62157 D22 1.54015 0.00009 0.00000 0.10928 0.10938 1.64953 D23 1.19424 -0.00005 0.00000 0.05940 0.05813 1.25237 D24 -0.96557 -0.00006 0.00000 0.06179 0.06117 -0.90440 D25 -2.98252 -0.00003 0.00000 0.06700 0.06604 -2.91648 D26 2.96768 -0.00009 0.00000 0.05345 0.05299 3.02067 D27 0.80787 -0.00010 0.00000 0.05585 0.05603 0.86390 D28 -1.20908 -0.00007 0.00000 0.06105 0.06090 -1.14818 D29 1.14756 0.00001 0.00000 0.00695 0.00578 1.15334 D30 -1.82671 0.00006 0.00000 0.01196 0.01111 -1.81560 D31 2.95237 -0.00007 0.00000 -0.00372 -0.00399 2.94839 D32 -0.02189 -0.00002 0.00000 0.00130 0.00134 -0.02055 D33 -0.58358 0.00007 0.00000 -0.02427 -0.02395 -0.60753 D34 2.72533 0.00012 0.00000 -0.01925 -0.01862 2.70671 D35 -1.00387 0.00003 0.00000 0.09492 0.09501 -0.90886 D36 3.05409 -0.00009 0.00000 0.08592 0.08566 3.13975 D37 0.94439 -0.00006 0.00000 0.07279 0.07279 1.01718 D38 -3.12724 0.00004 0.00000 0.08948 0.08950 -3.03774 D39 0.93071 -0.00008 0.00000 0.08048 0.08015 1.01087 D40 -1.17898 -0.00005 0.00000 0.06735 0.06729 -1.11169 D41 1.10749 0.00004 0.00000 0.08224 0.08191 1.18940 D42 -1.11773 -0.00008 0.00000 0.07325 0.07256 -1.04517 D43 3.05575 -0.00005 0.00000 0.06011 0.05970 3.11545 D44 2.71428 -0.00006 0.00000 0.11218 0.11149 2.82577 D45 -1.55321 -0.00008 0.00000 0.11365 0.11334 -1.43987 D46 0.55465 -0.00006 0.00000 0.10475 0.10458 0.65922 D47 0.96316 -0.00002 0.00000 0.07712 0.07760 1.04076 D48 2.97885 -0.00003 0.00000 0.07859 0.07946 3.05831 D49 -1.19648 -0.00002 0.00000 0.06969 0.07069 -1.12579 D50 -0.80744 0.00007 0.00000 0.09209 0.09188 -0.71557 D51 1.20825 0.00005 0.00000 0.09356 0.09374 1.30199 D52 -2.96708 0.00007 0.00000 0.08466 0.08497 -2.88211 D53 0.00006 -0.00004 0.00000 -0.11009 -0.11034 -0.11028 D54 1.76190 0.00000 0.00000 -0.06421 -0.06519 1.69671 D55 -1.86266 0.00012 0.00000 -0.05487 -0.05547 -1.91813 D56 -1.78105 0.00014 0.00000 -0.04501 -0.04446 -1.82550 D57 -0.01921 0.00018 0.00000 0.00087 0.00069 -0.01851 D58 2.63942 0.00030 0.00000 0.01021 0.01041 2.64983 D59 1.86663 -0.00017 0.00000 -0.09546 -0.09505 1.77157 D60 -2.65472 -0.00013 0.00000 -0.04958 -0.04990 -2.70462 D61 0.00390 0.00000 0.00000 -0.04023 -0.04019 -0.03628 D62 1.95426 0.00005 0.00000 0.02790 0.02617 1.98043 D63 1.93493 0.00029 0.00000 0.06078 0.05971 1.99464 D64 -1.23898 0.00035 0.00000 0.05910 0.05736 -1.18162 D65 -2.67275 -0.00028 0.00000 -0.01534 -0.01561 -2.68836 D66 -2.69208 -0.00003 0.00000 0.01754 0.01793 -2.67415 D67 0.41720 0.00003 0.00000 0.01586 0.01557 0.43277 D68 -0.00255 0.00000 0.00000 0.02623 0.02643 0.02388 D69 -0.02187 0.00024 0.00000 0.05911 0.05997 0.03809 D70 3.08740 0.00031 0.00000 0.05742 0.05761 -3.13817 D71 -1.95613 0.00006 0.00000 0.03789 0.03955 -1.91658 D72 -1.93831 -0.00018 0.00000 0.02038 0.02146 -1.91685 D73 1.22379 -0.00017 0.00000 0.04641 0.04730 1.27109 D74 -0.00255 0.00000 0.00000 0.02631 0.02634 0.02378 D75 0.01527 -0.00024 0.00000 0.00880 0.00824 0.02351 D76 -3.10582 -0.00023 0.00000 0.03483 0.03409 -3.07174 D77 2.68763 0.00016 0.00000 0.03043 0.03069 2.71833 D78 2.70545 -0.00008 0.00000 0.01292 0.01260 2.71805 D79 -0.41564 -0.00007 0.00000 0.03895 0.03844 -0.37719 D80 0.00730 -0.00002 0.00000 -0.13517 -0.13526 -0.12796 D81 2.16885 -0.00001 0.00000 -0.14039 -0.14084 2.02801 D82 -2.08284 -0.00001 0.00000 -0.14477 -0.14486 -2.22770 D83 -2.15314 -0.00005 0.00000 -0.14759 -0.14723 -2.30037 D84 0.00842 -0.00004 0.00000 -0.15281 -0.15282 -0.14440 D85 2.03991 -0.00003 0.00000 -0.15720 -0.15683 1.88308 D86 2.10005 -0.00008 0.00000 -0.15225 -0.15235 1.94770 D87 -2.02158 -0.00007 0.00000 -0.15747 -0.15793 -2.17951 D88 0.00991 -0.00006 0.00000 -0.16185 -0.16195 -0.15203 D89 0.00241 0.00000 0.00000 -0.02485 -0.02488 -0.02246 D90 -3.06043 -0.00047 0.00000 -0.07128 -0.07200 -3.13242 D91 3.08598 0.00033 0.00000 -0.04130 -0.04106 3.04492 D92 0.02314 -0.00013 0.00000 -0.08772 -0.08819 -0.06504 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.371941 0.001800 NO RMS Displacement 0.074875 0.001200 NO Predicted change in Energy=-6.303844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168222 0.163867 -0.774892 2 6 0 -2.105708 -0.135221 0.073047 3 6 0 -2.697143 2.480137 -0.374672 4 6 0 -3.470620 1.507709 -1.016842 5 1 0 -3.660727 -0.626964 -1.361455 6 1 0 -4.180811 1.784469 -1.810483 7 6 0 -0.580331 0.699926 -1.230962 8 1 0 0.145853 0.239487 -0.558528 9 6 0 -0.843261 2.077379 -1.353929 10 1 0 -0.365737 2.874290 -0.779199 11 1 0 -2.776909 3.538631 -0.671586 12 1 0 -1.714213 -1.163017 0.136312 13 6 0 -2.196647 2.207458 0.999779 14 1 0 -1.348239 2.895676 1.254352 15 1 0 -3.037244 2.457117 1.707227 16 6 0 -1.775225 0.759983 1.216832 17 1 0 -0.674518 0.710290 1.434127 18 1 0 -2.294543 0.355538 2.130309 19 6 0 -1.319176 2.305837 -2.757172 20 6 0 -0.940191 0.075006 -2.532595 21 8 0 -1.359200 1.071012 -3.422886 22 8 0 -0.914011 -1.066245 -2.964594 23 8 0 -1.615539 3.301423 -3.394655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391901 0.000000 3 C 2.397332 2.718519 0.000000 4 C 1.398533 2.397928 1.398666 0.000000 5 H 1.100922 2.172024 3.399457 2.170651 0.000000 6 H 2.173508 3.396902 2.178711 1.100379 2.507413 7 C 2.681890 2.173634 2.895389 3.008676 3.356561 8 H 3.321991 2.368295 3.624493 3.859705 3.985659 9 C 3.066310 2.919868 2.134957 2.709459 3.905335 10 H 3.898760 3.579242 2.398844 3.400635 4.843011 11 H 3.398946 3.808172 1.102238 2.173725 4.313842 12 H 2.169114 1.101651 3.807864 3.398162 2.513876 13 C 2.875705 2.520961 1.487940 2.485843 3.968992 14 H 3.859138 3.339996 2.155442 3.404303 4.959741 15 H 3.381874 3.202892 2.109621 2.917147 4.395122 16 C 2.502550 1.489582 2.518282 2.902199 3.482284 17 H 3.375930 2.148426 3.239618 3.802803 4.303600 18 H 3.039777 2.123400 3.309220 3.551790 3.876104 19 C 3.454916 3.819363 2.757803 2.880012 4.004024 20 C 2.839285 2.862166 3.678066 3.279209 3.043952 21 O 3.332768 3.772773 3.614877 3.230765 3.525570 22 O 3.374824 3.393260 4.739629 4.117672 3.210525 23 O 4.372441 4.906704 3.311296 3.508950 4.873286 6 7 8 9 10 6 H 0.000000 7 C 3.804672 0.000000 8 H 4.761763 1.091566 0.000000 9 C 3.381343 1.407704 2.233575 0.000000 10 H 4.099518 2.231143 2.693067 1.092433 0.000000 11 H 2.518951 3.632644 4.409045 2.517905 2.503334 12 H 4.308339 2.574040 2.430980 3.671449 4.353894 13 C 3.466035 3.140276 3.433444 2.718183 2.638495 14 H 4.318734 3.404084 3.546009 2.779882 2.258560 15 H 3.759587 4.213917 4.492620 3.785293 3.673322 16 C 4.000131 2.724532 2.667089 3.035276 3.231267 17 H 4.896473 2.666774 2.205751 3.109769 3.110796 18 H 4.596704 3.788834 3.633021 4.148599 4.304606 19 C 3.058921 2.335414 3.354125 1.499259 2.268162 20 C 3.734344 1.488043 2.259090 2.325542 3.352668 21 O 3.327213 2.355604 3.340833 2.357869 3.350800 22 O 4.486705 2.497234 2.935541 3.532933 4.539204 23 O 3.375111 3.538504 4.530075 2.501851 2.930027 11 12 13 14 15 11 H 0.000000 12 H 4.887485 0.000000 13 C 2.214088 3.512608 0.000000 14 H 2.482685 4.225747 1.121716 0.000000 15 H 2.626062 4.162158 1.126684 1.802822 0.000000 16 C 3.505763 2.206621 1.523119 2.178281 2.171046 17 H 4.105312 2.504909 2.178772 2.293933 2.951010 18 H 4.267947 2.572706 2.171932 2.848700 2.268752 19 C 2.827443 4.534451 3.859315 4.054759 4.785969 20 C 4.339768 3.042182 4.313200 4.739583 5.296053 21 O 3.958370 4.217203 4.642498 5.020564 5.572717 22 O 5.471120 3.203952 5.298919 5.803867 6.224798 23 O 2.969874 5.692863 4.565687 4.674329 5.363143 16 17 18 19 20 16 C 0.000000 17 H 1.123051 0.000000 18 H 1.125925 1.798610 0.000000 19 C 4.288397 4.530821 5.351866 0.000000 20 C 3.901881 4.026047 4.863706 2.273911 0.000000 21 O 4.668704 4.918280 5.676683 1.403414 1.400076 22 O 4.643396 4.749967 5.466751 3.402664 1.220558 23 O 5.267849 5.560273 6.297977 1.218773 3.407200 21 22 23 21 O 0.000000 22 O 2.230716 0.000000 23 O 2.245271 4.444504 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 0.881303 -0.821943 1.370464 2 6 0 1.389100 -1.356584 0.189919 3 6 0 1.195793 1.346991 0.398857 4 6 0 0.770138 0.567885 1.479633 5 1 0 0.435161 -1.473289 2.137756 6 1 0 0.215099 1.018055 2.316361 7 6 0 -0.267121 -0.689073 -1.049454 8 1 0 0.162176 -1.313276 -1.835323 9 6 0 -0.274271 0.718213 -1.015919 10 1 0 0.164879 1.378921 -1.766934 11 1 0 0.961796 2.423538 0.363882 12 1 0 1.312364 -2.436842 -0.012048 13 6 0 2.367022 0.891419 -0.397786 14 1 0 2.392093 1.408136 -1.393086 15 1 0 3.288166 1.222405 0.160208 16 6 0 2.418145 -0.618136 -0.594055 17 1 0 2.316834 -0.865937 -1.684731 18 1 0 3.429299 -0.999201 -0.277727 19 6 0 -1.481209 1.128422 -0.226738 20 6 0 -1.432105 -1.144896 -0.243656 21 8 0 -2.142085 -0.028445 0.214251 22 8 0 -1.884750 -2.238502 0.054505 23 8 0 -1.982993 2.204910 0.046750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592639 0.8679305 0.6558188 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 469.4892074046 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) = -0.505454183755E-01 A.U. after 15 cycles Convg = 0.8817D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363881 0.001638297 -0.000178908 2 6 0.000349954 0.001593446 -0.001034858 3 6 -0.002567480 -0.002857082 -0.003523881 4 6 0.002407282 0.001379515 0.002256242 5 1 0.000516936 -0.000090363 -0.000152575 6 1 0.000028258 0.000025858 0.000354686 7 6 -0.001626933 0.001005650 0.002395865 8 1 0.001766930 -0.000610684 -0.001290043 9 6 -0.003289875 0.000050218 -0.004585073 10 1 0.000457626 0.000574826 -0.001230029 11 1 -0.001116026 0.000070356 0.000359427 12 1 -0.000768891 -0.000650458 -0.000216143 13 6 -0.000259258 -0.000255400 0.002593804 14 1 0.000180575 -0.000047982 -0.000268792 15 1 0.000497149 -0.000053218 0.000860909 16 6 -0.000028926 0.000205592 0.000956746 17 1 0.000003762 0.000100278 0.000180402 18 1 -0.000405270 0.000318313 -0.000159399 19 6 0.008277330 0.001460228 0.011130734 20 6 0.006942468 -0.005947059 0.004771023 21 8 -0.005495639 0.003070076 -0.008942871 22 8 -0.000904202 -0.001314436 -0.001254598 23 8 -0.002601888 0.000334028 -0.003022670 ------------------------------------------------------------------- Cartesian Forces: Max 0.011130734 RMS 0.002831452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007610513 RMS 0.001098090 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 26 31 32 40 41 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09245 -0.00060 0.00182 0.00473 0.00771 Eigenvalues --- 0.01048 0.01427 0.01607 0.01711 0.02082 Eigenvalues --- 0.02278 0.02654 0.02699 0.02802 0.03264 Eigenvalues --- 0.03407 0.03628 0.03663 0.03826 0.04205 Eigenvalues --- 0.04414 0.04782 0.05051 0.05430 0.05777 Eigenvalues --- 0.06052 0.06572 0.07087 0.07425 0.07628 Eigenvalues --- 0.07726 0.08330 0.09161 0.09453 0.09658 Eigenvalues --- 0.10294 0.12054 0.14626 0.16893 0.22975 Eigenvalues --- 0.28090 0.28353 0.32350 0.34106 0.35602 Eigenvalues --- 0.36255 0.37954 0.39646 0.39824 0.39858 Eigenvalues --- 0.40049 0.40209 0.40223 0.40626 0.42724 Eigenvalues --- 0.44368 0.45462 0.46769 0.50737 0.57927 Eigenvalues --- 0.61218 1.11010 1.14904 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.62835 0.60931 -0.17243 -0.13250 0.12703 R1 D56 D58 D54 D3 1 -0.10545 0.09927 0.08485 -0.08289 -0.08052 RFO step: Lambda0=2.576514071D-05 Lambda=-1.99812954D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07224532 RMS(Int)= 0.00950581 Iteration 2 RMS(Cart)= 0.00674356 RMS(Int)= 0.00269789 Iteration 3 RMS(Cart)= 0.00023053 RMS(Int)= 0.00269042 Iteration 4 RMS(Cart)= 0.00000254 RMS(Int)= 0.00269042 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00269042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63031 0.00057 0.00000 0.00176 0.00139 2.63170 R2 2.64285 -0.00148 0.00000 -0.01316 -0.01422 2.62863 R3 2.08044 -0.00009 0.00000 -0.00029 -0.00029 2.08015 R4 4.10757 0.00136 0.00000 0.02168 0.02272 4.13029 R5 2.08182 0.00032 0.00000 0.00158 0.00158 2.08340 R6 2.81490 0.00082 0.00000 -0.00063 -0.00061 2.81429 R7 2.64310 -0.00355 0.00000 -0.00698 -0.00760 2.63550 R8 4.03448 0.00219 0.00000 -0.04289 -0.04340 3.99109 R9 2.08293 0.00005 0.00000 0.00201 0.00201 2.08494 R10 2.81180 0.00246 0.00000 0.03230 0.03231 2.84411 R11 2.07941 -0.00027 0.00000 -0.00039 -0.00039 2.07903 R12 2.06276 0.00064 0.00000 0.00327 0.00327 2.06603 R13 2.66018 0.00045 0.00000 0.00030 -0.00024 2.65993 R14 2.81199 0.00065 0.00000 -0.01608 -0.01572 2.79628 R15 2.06440 -0.00003 0.00000 0.00759 0.00759 2.07199 R16 2.83319 -0.00451 0.00000 -0.03365 -0.03526 2.79793 R17 2.11974 0.00005 0.00000 -0.00199 -0.00199 2.11775 R18 2.12912 0.00016 0.00000 -0.00030 -0.00030 2.12882 R19 2.87828 -0.00107 0.00000 -0.00422 -0.00394 2.87434 R20 2.12226 0.00003 0.00000 0.00075 0.00075 2.12300 R21 2.12769 -0.00006 0.00000 -0.00054 -0.00054 2.12715 R22 4.29707 0.00099 0.00000 -0.03492 -0.03441 4.26266 R23 2.65207 0.00334 0.00000 -0.01211 -0.01003 2.64204 R24 2.30315 0.00249 0.00000 0.00779 0.00779 2.31094 R25 2.64576 0.00761 0.00000 0.02819 0.02800 2.67376 R26 2.30652 0.00165 0.00000 -0.00504 -0.00504 2.30148 A1 2.06795 -0.00035 0.00000 0.00132 0.00060 2.06855 A2 2.10797 -0.00015 0.00000 -0.01040 -0.01020 2.09777 A3 2.09594 0.00048 0.00000 0.01292 0.01306 2.10900 A4 1.65858 0.00029 0.00000 0.03802 0.03857 1.69714 A5 2.10218 0.00005 0.00000 -0.01731 -0.01770 2.08449 A6 2.10366 -0.00022 0.00000 0.01245 0.01275 2.11641 A7 1.71482 -0.00041 0.00000 -0.02621 -0.02493 1.68989 A8 1.64492 0.00066 0.00000 -0.03370 -0.03557 1.60935 A9 2.02389 -0.00002 0.00000 0.01198 0.01192 2.03581 A10 1.70969 0.00011 0.00000 -0.02331 -0.02308 1.68661 A11 2.09898 -0.00033 0.00000 0.00810 0.00717 2.10614 A12 2.07455 0.00031 0.00000 -0.02174 -0.02185 2.05270 A13 1.69154 0.00026 0.00000 0.02294 0.02461 1.71615 A14 1.66799 0.00020 0.00000 0.06612 0.06457 1.73256 A15 2.03662 -0.00021 0.00000 -0.01229 -0.01352 2.02310 A16 2.05902 0.00082 0.00000 -0.00529 -0.00612 2.05291 A17 2.10135 -0.00030 0.00000 0.00952 0.00986 2.11120 A18 2.10970 -0.00049 0.00000 -0.00466 -0.00426 2.10544 A19 1.50598 0.00080 0.00000 0.08523 0.08657 1.59255 A20 1.87265 -0.00085 0.00000 -0.02966 -0.03382 1.83883 A21 1.76573 0.00068 0.00000 -0.02061 -0.02067 1.74506 A22 2.20287 0.00060 0.00000 0.00086 0.00041 2.20328 A23 2.12069 -0.00116 0.00000 -0.02412 -0.02566 2.09503 A24 1.86435 0.00020 0.00000 0.00208 0.00423 1.86858 A25 1.88254 0.00002 0.00000 0.03543 0.03296 1.91550 A26 1.57144 -0.00004 0.00000 -0.02491 -0.02312 1.54832 A27 1.69604 0.00053 0.00000 0.09511 0.09482 1.79086 A28 2.19716 0.00022 0.00000 -0.02237 -0.02395 2.17322 A29 1.86518 0.00042 0.00000 -0.01034 -0.01228 1.85291 A30 2.11765 -0.00092 0.00000 -0.01313 -0.01462 2.10303 A31 1.93009 0.00022 0.00000 0.00128 0.00280 1.93289 A32 1.86340 0.00066 0.00000 0.00011 0.00039 1.86379 A33 1.98107 -0.00069 0.00000 -0.00842 -0.01149 1.96959 A34 1.86068 -0.00019 0.00000 0.00776 0.00732 1.86800 A35 1.91926 0.00026 0.00000 0.00684 0.00697 1.92624 A36 1.90449 -0.00024 0.00000 -0.00695 -0.00531 1.89918 A37 1.98266 -0.00009 0.00000 -0.01181 -0.01407 1.96859 A38 1.91710 -0.00014 0.00000 -0.00017 0.00004 1.91714 A39 1.88049 0.00040 0.00000 0.02030 0.02144 1.90193 A40 1.91857 0.00028 0.00000 0.00410 0.00455 1.92312 A41 1.90643 -0.00053 0.00000 -0.00628 -0.00530 1.90114 A42 1.85374 0.00009 0.00000 -0.00555 -0.00594 1.84781 A43 1.27151 0.00078 0.00000 0.01134 0.01284 1.28435 A44 1.89542 0.00390 0.00000 0.03228 0.03345 1.92887 A45 2.33397 0.00052 0.00000 0.01717 0.01446 2.34843 A46 2.67607 -0.00128 0.00000 -0.02408 -0.02582 2.65024 A47 2.05296 -0.00438 0.00000 -0.04648 -0.04752 2.00544 A48 1.28147 -0.00140 0.00000 -0.00409 -0.00616 1.27531 A49 1.90694 0.00060 0.00000 0.00615 0.00427 1.91121 A50 2.34212 0.00104 0.00000 0.04661 0.02767 2.36978 A51 2.65929 0.00036 0.00000 -0.03657 -0.04461 2.61468 A52 2.03368 -0.00160 0.00000 -0.04734 -0.04324 1.99044 D1 -1.14324 -0.00054 0.00000 0.02199 0.02361 -1.11963 D2 -2.93467 -0.00025 0.00000 0.03313 0.03351 -2.90117 D3 0.56621 0.00036 0.00000 0.00767 0.00783 0.57404 D4 1.83735 -0.00060 0.00000 0.05034 0.05136 1.88872 D5 0.04592 -0.00031 0.00000 0.06148 0.06126 0.10718 D6 -2.73638 0.00031 0.00000 0.03602 0.03559 -2.70080 D7 -0.01613 -0.00004 0.00000 -0.01788 -0.01766 -0.03378 D8 2.95367 0.00006 0.00000 -0.02120 -0.02149 2.93219 D9 -2.99787 0.00007 0.00000 -0.04382 -0.04338 -3.04124 D10 -0.02807 0.00018 0.00000 -0.04714 -0.04721 -0.07527 D11 -2.96985 0.00003 0.00000 -0.08913 -0.08851 -3.05836 D12 1.09918 -0.00075 0.00000 -0.11454 -0.11283 0.98635 D13 -0.85104 -0.00097 0.00000 -0.09832 -0.09878 -0.94982 D14 -0.84425 0.00007 0.00000 -0.10345 -0.10338 -0.94763 D15 -3.05841 -0.00071 0.00000 -0.12886 -0.12770 3.09708 D16 1.27456 -0.00093 0.00000 -0.11264 -0.11365 1.16091 D17 1.19815 0.00012 0.00000 -0.10209 -0.10083 1.09731 D18 -1.01601 -0.00066 0.00000 -0.12750 -0.12515 -1.14116 D19 -2.96623 -0.00088 0.00000 -0.11128 -0.11110 -3.07733 D20 -0.46480 -0.00004 0.00000 0.06829 0.06810 -0.39670 D21 -2.62157 -0.00023 0.00000 0.07160 0.07222 -2.54935 D22 1.64953 -0.00048 0.00000 0.06710 0.06733 1.71686 D23 1.25237 0.00066 0.00000 0.09441 0.09351 1.34588 D24 -0.90440 0.00047 0.00000 0.09771 0.09763 -0.80677 D25 -2.91648 0.00022 0.00000 0.09322 0.09274 -2.82374 D26 3.02067 0.00054 0.00000 0.04975 0.04898 3.06965 D27 0.86390 0.00034 0.00000 0.05305 0.05310 0.91700 D28 -1.14818 0.00009 0.00000 0.04856 0.04821 -1.09998 D29 1.15334 0.00008 0.00000 0.02656 0.02476 1.17810 D30 -1.81560 -0.00004 0.00000 0.02844 0.02712 -1.78848 D31 2.94839 0.00037 0.00000 0.04141 0.04137 2.98976 D32 -0.02055 0.00025 0.00000 0.04329 0.04373 0.02318 D33 -0.60753 -0.00030 0.00000 -0.03159 -0.03148 -0.63902 D34 2.70671 -0.00042 0.00000 -0.02971 -0.02913 2.67759 D35 -0.90886 -0.00030 0.00000 -0.11341 -0.11569 -1.02456 D36 3.13975 -0.00052 0.00000 -0.08799 -0.08810 3.05164 D37 1.01718 0.00036 0.00000 -0.07846 -0.07747 0.93972 D38 -3.03774 -0.00004 0.00000 -0.12194 -0.12340 3.12204 D39 1.01087 -0.00027 0.00000 -0.09652 -0.09581 0.91506 D40 -1.11169 0.00062 0.00000 -0.08700 -0.08518 -1.19687 D41 1.18940 0.00009 0.00000 -0.12584 -0.12907 1.06034 D42 -1.04517 -0.00014 0.00000 -0.10042 -0.10147 -1.14665 D43 3.11545 0.00075 0.00000 -0.09089 -0.09084 3.02461 D44 2.82577 0.00019 0.00000 0.10790 0.10713 2.93290 D45 -1.43987 0.00045 0.00000 0.11782 0.11749 -1.32238 D46 0.65922 0.00019 0.00000 0.10416 0.10435 0.76357 D47 1.04076 -0.00013 0.00000 0.10108 0.10211 1.14286 D48 3.05831 0.00013 0.00000 0.11100 0.11246 -3.11241 D49 -1.12579 -0.00013 0.00000 0.09734 0.09932 -1.02647 D50 -0.71557 -0.00049 0.00000 0.04237 0.04273 -0.67283 D51 1.30199 -0.00023 0.00000 0.05230 0.05309 1.35508 D52 -2.88211 -0.00049 0.00000 0.03864 0.03995 -2.84216 D53 -0.11028 0.00028 0.00000 0.12388 0.12403 0.01375 D54 1.69671 0.00036 0.00000 0.10845 0.10752 1.80423 D55 -1.91813 -0.00049 0.00000 0.00768 0.00827 -1.90987 D56 -1.82550 -0.00036 0.00000 0.03524 0.03714 -1.78837 D57 -0.01851 -0.00028 0.00000 0.01981 0.02063 0.00212 D58 2.64983 -0.00113 0.00000 -0.08096 -0.07862 2.57120 D59 1.77157 0.00078 0.00000 0.08914 0.08883 1.86040 D60 -2.70462 0.00086 0.00000 0.07372 0.07233 -2.63230 D61 -0.03628 0.00001 0.00000 -0.02706 -0.02693 -0.06321 D62 1.98043 -0.00063 0.00000 -0.02240 -0.02605 1.95438 D63 1.99464 -0.00163 0.00000 -0.03275 -0.03477 1.95988 D64 -1.18162 -0.00035 0.00000 0.17292 0.18062 -1.00100 D65 -2.68836 0.00049 0.00000 0.06114 0.05801 -2.63035 D66 -2.67415 -0.00051 0.00000 0.05079 0.04929 -2.62486 D67 0.43277 0.00077 0.00000 0.25646 0.26468 0.69745 D68 0.02388 -0.00004 0.00000 0.01782 0.01776 0.04164 D69 0.03809 -0.00105 0.00000 0.00747 0.00904 0.04713 D70 -3.13817 0.00023 0.00000 0.21314 0.22443 -2.91374 D71 -1.91658 -0.00034 0.00000 -0.05335 -0.05226 -1.96884 D72 -1.91685 0.00069 0.00000 -0.03240 -0.03226 -1.94912 D73 1.27109 -0.00057 0.00000 -0.11437 -0.11319 1.15790 D74 0.02378 -0.00001 0.00000 0.01769 0.01753 0.04131 D75 0.02351 0.00101 0.00000 0.03863 0.03752 0.06103 D76 -3.07174 -0.00025 0.00000 -0.04334 -0.04340 -3.11514 D77 2.71833 -0.00046 0.00000 -0.08058 -0.07998 2.63835 D78 2.71805 0.00057 0.00000 -0.05964 -0.05998 2.65807 D79 -0.37719 -0.00069 0.00000 -0.14161 -0.14090 -0.51810 D80 -0.12796 0.00025 0.00000 -0.11441 -0.11345 -0.24141 D81 2.02801 0.00021 0.00000 -0.12006 -0.12009 1.90792 D82 -2.22770 0.00017 0.00000 -0.12804 -0.12772 -2.35542 D83 -2.30037 0.00027 0.00000 -0.11518 -0.11401 -2.41438 D84 -0.14440 0.00023 0.00000 -0.12083 -0.12065 -0.26505 D85 1.88308 0.00019 0.00000 -0.12881 -0.12828 1.75479 D86 1.94770 0.00048 0.00000 -0.12442 -0.12373 1.82397 D87 -2.17951 0.00045 0.00000 -0.13007 -0.13037 -2.30988 D88 -0.15203 0.00040 0.00000 -0.13805 -0.13800 -0.29004 D89 -0.02246 0.00001 0.00000 -0.01694 -0.01699 -0.03945 D90 -3.13242 -0.00043 0.00000 -0.32260 -0.30830 2.84246 D91 3.04492 0.00061 0.00000 0.08625 0.07966 3.12458 D92 -0.06504 0.00017 0.00000 -0.21941 -0.21165 -0.27669 Item Value Threshold Converged? Maximum Force 0.007611 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.262335 0.001800 NO RMS Displacement 0.072803 0.001200 NO Predicted change in Energy=-1.755693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203336 0.228853 -0.790479 2 6 0 -2.133463 -0.111291 0.033600 3 6 0 -2.676279 2.509525 -0.343692 4 6 0 -3.474112 1.576261 -1.005142 5 1 0 -3.736338 -0.550846 -1.355872 6 1 0 -4.173986 1.894586 -1.792053 7 6 0 -0.547456 0.730705 -1.212481 8 1 0 0.221053 0.338929 -0.540765 9 6 0 -0.889095 2.085122 -1.385982 10 1 0 -0.411951 2.918864 -0.857387 11 1 0 -2.750040 3.583855 -0.583806 12 1 0 -1.760619 -1.148817 0.036839 13 6 0 -2.226713 2.177207 1.053658 14 1 0 -1.428518 2.886783 1.393174 15 1 0 -3.115828 2.333963 1.727424 16 6 0 -1.751632 0.739197 1.194962 17 1 0 -0.637714 0.711228 1.338254 18 1 0 -2.193686 0.299027 2.131925 19 6 0 -1.298586 2.228849 -2.801553 20 6 0 -0.833765 0.043475 -2.491282 21 8 0 -1.284096 0.987335 -3.444308 22 8 0 -0.921813 -1.114099 -2.859425 23 8 0 -1.664389 3.165075 -3.498072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392635 0.000000 3 C 2.383039 2.702901 0.000000 4 C 1.391010 2.392521 1.394645 0.000000 5 H 1.100768 2.166345 3.393244 2.171718 0.000000 6 H 2.172551 3.394155 2.172332 1.100174 2.522286 7 C 2.735624 2.185656 2.907040 3.053403 3.439753 8 H 3.435246 2.465023 3.625584 3.924396 4.137275 9 C 3.025899 2.896186 2.111992 2.662009 3.880210 10 H 3.877173 3.597124 2.357673 3.346826 4.831038 11 H 3.391789 3.796770 1.103304 2.175371 4.320257 12 H 2.159597 1.102490 3.790344 3.383465 2.490116 13 C 2.854946 2.507276 1.505036 2.481088 3.940441 14 H 3.870776 3.366576 2.171620 3.413772 4.969968 15 H 3.283136 3.132626 2.124511 2.858215 4.267771 16 C 2.511945 1.489256 2.521209 2.916860 3.479946 17 H 3.368472 2.148470 3.196648 3.779542 4.295651 18 H 3.092695 2.138914 3.353786 3.621051 3.907273 19 C 3.416501 3.769797 2.831589 2.895838 3.969803 20 C 2.922663 2.843976 3.753452 3.395508 3.172902 21 O 3.361783 3.744896 3.724118 3.330545 3.569462 22 O 3.359971 3.292919 4.747391 4.146159 3.240290 23 O 4.280283 4.840177 3.376948 3.466140 4.763409 6 7 8 9 10 6 H 0.000000 7 C 3.852563 0.000000 8 H 4.827231 1.093297 0.000000 9 C 3.315374 1.407574 2.235176 0.000000 10 H 4.009446 2.220922 2.675258 1.096451 0.000000 11 H 2.518157 3.658836 4.399863 2.520477 2.446165 12 H 4.293191 2.562258 2.544414 3.639002 4.377737 13 C 3.459743 3.169805 3.451523 2.783801 2.737794 14 H 4.320616 3.494908 3.598994 2.942336 2.469709 15 H 3.701279 4.220191 4.501068 3.835825 3.786068 16 C 4.015592 2.691820 2.657903 3.035911 3.279914 17 H 4.868714 2.552405 2.099237 3.061410 3.121772 18 H 4.676003 3.752529 3.602198 4.155450 4.355929 19 C 3.065738 2.309498 3.315459 1.480602 2.245445 20 C 3.882346 1.479726 2.237064 2.322299 3.333977 21 O 3.450292 2.364223 3.334137 2.365981 3.344189 22 O 4.557203 2.501173 2.965404 3.522375 4.531325 23 O 3.289791 3.521026 4.504183 2.495657 2.932991 11 12 13 14 15 11 H 0.000000 12 H 4.874664 0.000000 13 C 2.221221 3.509074 0.000000 14 H 2.478060 4.270363 1.120663 0.000000 15 H 2.652888 4.101759 1.126524 1.806751 0.000000 16 C 3.500417 2.214933 1.521033 2.180784 2.165139 17 H 4.050706 2.532660 2.180597 2.315475 2.987603 18 H 4.298235 2.583251 2.165943 2.797806 2.270448 19 C 2.976771 4.436054 3.965696 4.247999 4.881091 20 C 4.454758 2.944829 4.365744 4.850477 5.315226 21 O 4.131994 4.112008 4.747212 5.199037 5.649376 22 O 5.530971 3.015485 5.277090 5.860751 6.143454 23 O 3.137987 5.578040 4.691518 4.904831 5.486641 16 17 18 19 20 16 C 0.000000 17 H 1.123445 0.000000 18 H 1.125638 1.794680 0.000000 19 C 4.289108 4.458467 5.372581 0.000000 20 C 3.861982 3.892258 4.825841 2.255700 0.000000 21 O 4.669367 4.833936 5.691704 1.398106 1.414895 22 O 4.534464 4.586179 5.341176 3.364612 1.217892 23 O 5.283661 5.519554 6.339658 1.222894 3.383482 21 22 23 21 O 0.000000 22 O 2.211191 0.000000 23 O 2.211349 4.389832 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 0.866412 -0.699952 1.423684 2 6 0 1.325104 -1.337390 0.273594 3 6 0 1.265256 1.364694 0.302509 4 6 0 0.813469 0.689992 1.436397 5 1 0 0.438040 -1.288505 2.249392 6 1 0 0.281849 1.228898 2.234735 7 6 0 -0.279218 -0.686595 -1.060464 8 1 0 0.118422 -1.297235 -1.875509 9 6 0 -0.271906 0.719396 -0.994115 10 1 0 0.140452 1.375833 -1.769522 11 1 0 1.115955 2.452866 0.198247 12 1 0 1.163389 -2.421364 0.153879 13 6 0 2.451945 0.791003 -0.423978 14 1 0 2.583785 1.285075 -1.421172 15 1 0 3.362026 1.041155 0.191029 16 6 0 2.370617 -0.718972 -0.588001 17 1 0 2.183117 -0.982519 -1.663879 18 1 0 3.369955 -1.168549 -0.330582 19 6 0 -1.497933 1.103690 -0.258345 20 6 0 -1.455706 -1.151353 -0.292697 21 8 0 -2.184177 -0.033517 0.178151 22 8 0 -1.845245 -2.218351 0.146662 23 8 0 -2.006231 2.167776 0.065421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2745874 0.8572042 0.6549584 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 469.3088708475 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) = -0.476627971440E-01 A.U. after 15 cycles Convg = 0.8310D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005372653 -0.002320269 -0.000032437 2 6 0.011008206 -0.001008413 -0.002055279 3 6 0.007911430 0.003331194 0.009172597 4 6 -0.003128829 -0.002135459 -0.003974077 5 1 0.000802193 0.000348311 -0.001636997 6 1 -0.000923327 -0.000464562 0.000040789 7 6 0.000772426 -0.010084027 0.006746507 8 1 -0.001440187 -0.000184763 0.000829548 9 6 0.004507051 0.010166781 0.009230220 10 1 -0.000169778 0.000085552 -0.000678034 11 1 -0.000090272 -0.001089187 -0.000474468 12 1 -0.000665160 -0.000451350 0.001528730 13 6 -0.001130360 0.002301105 -0.008035256 14 1 0.000221989 -0.000408127 -0.001293725 15 1 0.000686131 0.000931450 -0.000103497 16 6 -0.000742825 0.000604595 0.001502288 17 1 -0.000219614 0.000203046 0.001005298 18 1 -0.000930641 -0.000751334 -0.000973464 19 6 -0.011620888 0.014485891 -0.011547384 20 6 -0.015325636 -0.003894631 -0.003606381 21 8 0.006687795 -0.003463878 0.004269289 22 8 0.007903816 -0.010012817 -0.001289738 23 8 0.001259133 0.003810892 0.001375473 ------------------------------------------------------------------- Cartesian Forces: Max 0.015325636 RMS 0.005103524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012388339 RMS 0.002205623 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 41 42 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09328 0.00117 0.00229 0.00755 0.00792 Eigenvalues --- 0.01048 0.01422 0.01614 0.01741 0.02113 Eigenvalues --- 0.02319 0.02643 0.02721 0.02806 0.03272 Eigenvalues --- 0.03398 0.03620 0.03697 0.03827 0.04202 Eigenvalues --- 0.04466 0.04778 0.05061 0.05367 0.05614 Eigenvalues --- 0.05995 0.06180 0.06702 0.07134 0.07451 Eigenvalues --- 0.07652 0.08314 0.09006 0.09438 0.09684 Eigenvalues --- 0.09836 0.11937 0.14464 0.16858 0.22770 Eigenvalues --- 0.28062 0.28411 0.32042 0.33856 0.35357 Eigenvalues --- 0.36014 0.37981 0.39655 0.39814 0.39859 Eigenvalues --- 0.40049 0.40209 0.40225 0.40622 0.42750 Eigenvalues --- 0.44344 0.45430 0.46749 0.50703 0.57615 Eigenvalues --- 0.61373 1.10939 1.14963 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.62185 0.61229 -0.17167 -0.12942 0.12702 R1 D54 D56 D58 D60 1 -0.10898 -0.09821 0.08982 0.08967 -0.08340 RFO step: Lambda0=6.810396798D-04 Lambda=-5.44606283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02765671 RMS(Int)= 0.00165617 Iteration 2 RMS(Cart)= 0.00100746 RMS(Int)= 0.00126393 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00126392 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00126392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63170 0.00485 0.00000 -0.00043 -0.00054 2.63115 R2 2.62863 0.00207 0.00000 0.01343 0.01307 2.64169 R3 2.08015 0.00021 0.00000 0.00020 0.00020 2.08035 R4 4.13029 -0.00522 0.00000 -0.00012 0.00057 4.13086 R5 2.08340 0.00020 0.00000 -0.00037 -0.00037 2.08304 R6 2.81429 0.00088 0.00000 0.00263 0.00264 2.81693 R7 2.63550 0.00704 0.00000 0.00293 0.00270 2.63820 R8 3.99109 -0.00431 0.00000 0.06120 0.06082 4.05190 R9 2.08494 -0.00095 0.00000 -0.00215 -0.00215 2.08280 R10 2.84411 -0.00730 0.00000 -0.02783 -0.02798 2.81612 R11 2.07903 0.00042 0.00000 0.00037 0.00037 2.07940 R12 2.06603 -0.00044 0.00000 -0.00204 -0.00204 2.06399 R13 2.65993 0.00917 0.00000 0.00273 0.00261 2.66254 R14 2.79628 0.00543 0.00000 0.01709 0.01733 2.81361 R15 2.07199 -0.00034 0.00000 -0.00447 -0.00447 2.06753 R16 2.79793 0.00769 0.00000 0.02155 0.02080 2.81873 R17 2.11775 -0.00049 0.00000 0.00093 0.00093 2.11868 R18 2.12882 -0.00047 0.00000 0.00090 0.00090 2.12973 R19 2.87434 0.00241 0.00000 0.00337 0.00328 2.87762 R20 2.12300 -0.00009 0.00000 -0.00035 -0.00035 2.12265 R21 2.12715 -0.00015 0.00000 -0.00043 -0.00043 2.12671 R22 4.26266 0.01239 0.00000 0.03384 0.03423 4.29689 R23 2.64204 0.00317 0.00000 0.01574 0.01627 2.65831 R24 2.31094 0.00176 0.00000 -0.00470 -0.00470 2.30624 R25 2.67376 -0.00239 0.00000 -0.01330 -0.01332 2.66044 R26 2.30148 0.00934 0.00000 0.00574 0.00574 2.30722 A1 2.06855 -0.00047 0.00000 0.00144 0.00123 2.06978 A2 2.09777 0.00068 0.00000 0.00460 0.00445 2.10223 A3 2.10900 -0.00027 0.00000 -0.00993 -0.01004 2.09896 A4 1.69714 0.00068 0.00000 -0.01371 -0.01333 1.68381 A5 2.08449 -0.00008 0.00000 0.00344 0.00335 2.08784 A6 2.11641 -0.00113 0.00000 -0.00897 -0.00898 2.10743 A7 1.68989 0.00078 0.00000 0.01854 0.01833 1.70822 A8 1.60935 -0.00092 0.00000 0.01142 0.01126 1.62061 A9 2.03581 0.00103 0.00000 0.00046 0.00039 2.03619 A10 1.68661 0.00066 0.00000 -0.00139 -0.00123 1.68538 A11 2.10614 -0.00014 0.00000 -0.00553 -0.00597 2.10018 A12 2.05270 -0.00021 0.00000 0.01460 0.01432 2.06702 A13 1.71615 -0.00046 0.00000 -0.01283 -0.01252 1.70363 A14 1.73256 -0.00045 0.00000 -0.02901 -0.02917 1.70339 A15 2.02310 0.00046 0.00000 0.01102 0.01069 2.03379 A16 2.05291 -0.00036 0.00000 0.00407 0.00389 2.05679 A17 2.11120 -0.00044 0.00000 -0.00973 -0.00964 2.10157 A18 2.10544 0.00085 0.00000 0.00600 0.00610 2.11154 A19 1.59255 -0.00067 0.00000 -0.03872 -0.03860 1.55395 A20 1.83883 0.00088 0.00000 0.02058 0.01950 1.85833 A21 1.74506 0.00006 0.00000 0.00402 0.00370 1.74876 A22 2.20328 -0.00075 0.00000 -0.00400 -0.00360 2.19968 A23 2.09503 0.00096 0.00000 0.01536 0.01482 2.10985 A24 1.86858 -0.00028 0.00000 -0.00174 -0.00116 1.86742 A25 1.91550 -0.00104 0.00000 -0.01918 -0.01870 1.89679 A26 1.54832 0.00040 0.00000 0.00263 0.00270 1.55102 A27 1.79086 -0.00019 0.00000 -0.03860 -0.03929 1.75157 A28 2.17322 0.00058 0.00000 0.01977 0.01931 2.19252 A29 1.85291 0.00011 0.00000 0.01033 0.00971 1.86261 A30 2.10303 -0.00025 0.00000 -0.00017 -0.00053 2.10250 A31 1.93289 -0.00093 0.00000 -0.00085 -0.00038 1.93250 A32 1.86379 -0.00106 0.00000 -0.00248 -0.00246 1.86133 A33 1.96959 0.00232 0.00000 0.01169 0.01087 1.98046 A34 1.86800 0.00041 0.00000 -0.00341 -0.00354 1.86445 A35 1.92624 -0.00047 0.00000 -0.00333 -0.00328 1.92296 A36 1.89918 -0.00036 0.00000 -0.00241 -0.00201 1.89716 A37 1.96859 0.00004 0.00000 0.00887 0.00829 1.97688 A38 1.91714 0.00046 0.00000 0.00102 0.00101 1.91815 A39 1.90193 -0.00079 0.00000 -0.01227 -0.01190 1.89003 A40 1.92312 -0.00065 0.00000 -0.00798 -0.00765 1.91547 A41 1.90114 0.00087 0.00000 0.00533 0.00539 1.90652 A42 1.84781 0.00008 0.00000 0.00472 0.00463 1.85244 A43 1.28435 -0.00052 0.00000 -0.00818 -0.00773 1.27662 A44 1.92887 -0.00498 0.00000 -0.02198 -0.02172 1.90715 A45 2.34843 -0.00086 0.00000 -0.00027 -0.00123 2.34720 A46 2.65024 0.00140 0.00000 0.00923 0.00872 2.65897 A47 2.00544 0.00591 0.00000 0.02355 0.02327 2.02871 A48 1.27531 0.00073 0.00000 0.00142 0.00062 1.27592 A49 1.91121 -0.00218 0.00000 -0.00449 -0.00537 1.90584 A50 2.36978 -0.00271 0.00000 -0.01866 -0.02505 2.34473 A51 2.61468 0.00245 0.00000 0.04943 0.04541 2.66009 A52 1.99044 0.00537 0.00000 0.04065 0.04127 2.03171 D1 -1.11963 0.00044 0.00000 -0.01109 -0.01115 -1.13079 D2 -2.90117 -0.00087 0.00000 -0.02546 -0.02545 -2.92661 D3 0.57404 -0.00046 0.00000 -0.00796 -0.00787 0.56617 D4 1.88872 -0.00005 0.00000 -0.04466 -0.04480 1.84391 D5 0.10718 -0.00135 0.00000 -0.05903 -0.05910 0.04808 D6 -2.70080 -0.00095 0.00000 -0.04153 -0.04152 -2.74232 D7 -0.03378 -0.00017 0.00000 0.00344 0.00354 -0.03024 D8 2.93219 0.00020 0.00000 0.00634 0.00643 2.93862 D9 -3.04124 0.00025 0.00000 0.03608 0.03598 -3.00526 D10 -0.07527 0.00062 0.00000 0.03898 0.03887 -0.03640 D11 -3.05836 -0.00006 0.00000 0.01573 0.01602 -3.04234 D12 0.98635 0.00077 0.00000 0.02917 0.02949 1.01584 D13 -0.94982 0.00079 0.00000 0.02354 0.02350 -0.92632 D14 -0.94763 0.00018 0.00000 0.02040 0.02050 -0.92713 D15 3.09708 0.00101 0.00000 0.03383 0.03397 3.13105 D16 1.16091 0.00103 0.00000 0.02821 0.02798 1.18889 D17 1.09731 0.00116 0.00000 0.02456 0.02492 1.12223 D18 -1.14116 0.00199 0.00000 0.03800 0.03839 -1.10277 D19 -3.07733 0.00201 0.00000 0.03238 0.03239 -3.04494 D20 -0.39670 -0.00094 0.00000 -0.03046 -0.03043 -0.42713 D21 -2.54935 -0.00046 0.00000 -0.02717 -0.02714 -2.57650 D22 1.71686 -0.00037 0.00000 -0.02647 -0.02655 1.69031 D23 1.34588 -0.00088 0.00000 -0.04081 -0.04048 1.30541 D24 -0.80677 -0.00040 0.00000 -0.03752 -0.03718 -0.84396 D25 -2.82374 -0.00031 0.00000 -0.03682 -0.03659 -2.86033 D26 3.06965 -0.00036 0.00000 -0.01404 -0.01397 3.05568 D27 0.91700 0.00012 0.00000 -0.01075 -0.01068 0.90632 D28 -1.09998 0.00021 0.00000 -0.01005 -0.01008 -1.11006 D29 1.17810 0.00010 0.00000 -0.00429 -0.00455 1.17355 D30 -1.78848 -0.00014 0.00000 -0.00552 -0.00579 -1.79427 D31 2.98976 -0.00007 0.00000 -0.02195 -0.02175 2.96800 D32 0.02318 -0.00031 0.00000 -0.02318 -0.02300 0.00018 D33 -0.63902 0.00030 0.00000 0.02637 0.02647 -0.61255 D34 2.67759 0.00006 0.00000 0.02514 0.02523 2.70281 D35 -1.02456 0.00043 0.00000 0.03009 0.02961 -0.99495 D36 3.05164 -0.00013 0.00000 0.01198 0.01194 3.06358 D37 0.93972 0.00005 0.00000 0.01569 0.01568 0.95540 D38 3.12204 0.00052 0.00000 0.03913 0.03889 -3.12226 D39 0.91506 -0.00005 0.00000 0.02102 0.02122 0.93627 D40 -1.19687 0.00014 0.00000 0.02473 0.02496 -1.17191 D41 1.06034 0.00027 0.00000 0.03834 0.03778 1.09811 D42 -1.14665 -0.00029 0.00000 0.02023 0.02010 -1.12654 D43 3.02461 -0.00011 0.00000 0.02394 0.02385 3.04846 D44 2.93290 -0.00001 0.00000 -0.05779 -0.05798 2.87492 D45 -1.32238 -0.00062 0.00000 -0.06371 -0.06378 -1.38616 D46 0.76357 -0.00040 0.00000 -0.06147 -0.06151 0.70206 D47 1.14286 -0.00046 0.00000 -0.04372 -0.04354 1.09932 D48 -3.11241 -0.00106 0.00000 -0.04964 -0.04935 3.12142 D49 -1.02647 -0.00085 0.00000 -0.04740 -0.04707 -1.07354 D50 -0.67283 0.00019 0.00000 -0.01646 -0.01627 -0.68911 D51 1.35508 -0.00042 0.00000 -0.02238 -0.02208 1.33300 D52 -2.84216 -0.00020 0.00000 -0.02014 -0.01981 -2.86197 D53 0.01375 -0.00029 0.00000 -0.03146 -0.03134 -0.01759 D54 1.80423 -0.00027 0.00000 -0.03273 -0.03275 1.77148 D55 -1.90987 0.00034 0.00000 0.01635 0.01708 -1.89278 D56 -1.78837 0.00022 0.00000 0.00466 0.00536 -1.78301 D57 0.00212 0.00024 0.00000 0.00339 0.00394 0.00606 D58 2.57120 0.00085 0.00000 0.05247 0.05378 2.62498 D59 1.86040 0.00003 0.00000 -0.01948 -0.01984 1.84056 D60 -2.63230 0.00005 0.00000 -0.02075 -0.02125 -2.65355 D61 -0.06321 0.00066 0.00000 0.02833 0.02858 -0.03463 D62 1.95438 0.00045 0.00000 0.00462 0.00342 1.95781 D63 1.95988 0.00214 0.00000 0.00695 0.00624 1.96611 D64 -1.00100 -0.00206 0.00000 -0.13112 -0.12542 -1.12642 D65 -2.63035 -0.00006 0.00000 -0.03485 -0.03647 -2.66683 D66 -2.62486 0.00163 0.00000 -0.03253 -0.03366 -2.65852 D67 0.69745 -0.00257 0.00000 -0.17059 -0.16532 0.53214 D68 0.04164 -0.00045 0.00000 -0.01880 -0.01891 0.02273 D69 0.04713 0.00124 0.00000 -0.01648 -0.01609 0.03104 D70 -2.91374 -0.00296 0.00000 -0.15454 -0.14775 -3.06149 D71 -1.96884 0.00074 0.00000 0.01528 0.01481 -1.95403 D72 -1.94912 -0.00141 0.00000 0.00081 0.00017 -1.94895 D73 1.15790 0.00147 0.00000 0.05215 0.05285 1.21075 D74 0.04131 -0.00046 0.00000 -0.01845 -0.01865 0.02265 D75 0.06103 -0.00261 0.00000 -0.03293 -0.03329 0.02774 D76 -3.11514 0.00028 0.00000 0.01841 0.01939 -3.09575 D77 2.63835 0.00045 0.00000 0.03596 0.03573 2.67408 D78 2.65807 -0.00171 0.00000 0.02149 0.02109 2.67916 D79 -0.51810 0.00118 0.00000 0.07283 0.07377 -0.44432 D80 -0.24141 0.00040 0.00000 0.05887 0.05926 -0.18216 D81 1.90792 0.00054 0.00000 0.06061 0.06076 1.96869 D82 -2.35542 0.00077 0.00000 0.06490 0.06513 -2.29029 D83 -2.41438 0.00027 0.00000 0.05389 0.05421 -2.36017 D84 -0.26505 0.00041 0.00000 0.05563 0.05572 -0.20933 D85 1.75479 0.00064 0.00000 0.05992 0.06008 1.81488 D86 1.82397 0.00026 0.00000 0.06136 0.06154 1.88551 D87 -2.30988 0.00040 0.00000 0.06310 0.06305 -2.24683 D88 -0.29004 0.00063 0.00000 0.06739 0.06741 -0.22262 D89 -0.03945 0.00039 0.00000 0.01796 0.01799 -0.02146 D90 2.84246 0.00207 0.00000 0.18171 0.18901 3.03147 D91 3.12458 -0.00064 0.00000 -0.03733 -0.04010 3.08448 D92 -0.27669 0.00104 0.00000 0.12643 0.13092 -0.14577 Item Value Threshold Converged? Maximum Force 0.012388 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.125831 0.001800 NO RMS Displacement 0.027743 0.001200 NO Predicted change in Energy=-3.016721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.195821 0.210411 -0.785069 2 6 0 -2.129467 -0.123447 0.045628 3 6 0 -2.691789 2.506515 -0.337606 4 6 0 -3.477827 1.562476 -1.000902 5 1 0 -3.701729 -0.563993 -1.381957 6 1 0 -4.181074 1.865553 -1.791091 7 6 0 -0.558499 0.720338 -1.218684 8 1 0 0.187218 0.308452 -0.535172 9 6 0 -0.867881 2.085030 -1.383166 10 1 0 -0.395260 2.914501 -0.848717 11 1 0 -2.766083 3.574783 -0.598490 12 1 0 -1.762104 -1.162446 0.069756 13 6 0 -2.209324 2.188852 1.036111 14 1 0 -1.382837 2.884101 1.337005 15 1 0 -3.071593 2.385511 1.734647 16 6 0 -1.765566 0.741836 1.203603 17 1 0 -0.656400 0.702603 1.376578 18 1 0 -2.241764 0.312683 2.128594 19 6 0 -1.321940 2.255120 -2.793767 20 6 0 -0.867837 0.045355 -2.509234 21 8 0 -1.315025 1.004479 -3.437742 22 8 0 -0.855225 -1.114574 -2.890123 23 8 0 -1.664535 3.209648 -3.472666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392347 0.000000 3 C 2.392983 2.716574 0.000000 4 C 1.397924 2.399091 1.396075 0.000000 5 H 1.100872 2.168891 3.396861 2.171913 0.000000 6 H 2.173086 3.396873 2.177480 1.100368 2.509951 7 C 2.720940 2.185955 2.918502 3.046162 3.399421 8 H 3.393673 2.427117 3.627561 3.901543 4.074570 9 C 3.048151 2.917264 2.144175 2.689054 3.879178 10 H 3.893494 3.610603 2.387830 3.369473 4.828768 11 H 3.396835 3.807502 1.102168 2.172071 4.314941 12 H 2.161250 1.102296 3.806774 3.393407 2.495548 13 C 2.864280 2.516776 1.490228 2.480094 3.956321 14 H 3.865066 3.357151 2.158762 3.406095 4.965820 15 H 3.330985 3.167847 2.110243 2.885418 4.337033 16 C 2.506563 1.490653 2.519387 2.909490 3.484112 17 H 3.370999 2.150283 3.214862 3.788436 4.299746 18 H 3.067591 2.131095 3.331301 3.589370 3.901797 19 C 3.424490 3.791022 2.823546 2.888247 3.950190 20 C 2.901637 2.854387 3.755007 3.374726 3.110146 21 O 3.347330 3.750921 3.709776 3.305642 3.518909 22 O 3.415439 3.350322 4.795894 4.196879 3.268071 23 O 4.308531 4.868683 3.373165 3.480061 4.770911 6 7 8 9 10 6 H 0.000000 7 C 3.842163 0.000000 8 H 4.804568 1.092215 0.000000 9 C 3.345418 1.408955 2.233508 0.000000 10 H 4.039894 2.231115 2.688695 1.094088 0.000000 11 H 2.519119 3.661409 4.403965 2.537371 2.473739 12 H 4.299179 2.579460 2.515817 3.668340 4.396970 13 C 3.461992 3.156874 3.427572 2.768240 2.714769 14 H 4.318860 3.448616 3.550224 2.881498 2.398670 15 H 3.732577 4.220261 4.481752 3.829804 3.757174 16 C 4.008193 2.706464 2.650382 3.049817 3.287891 17 H 4.879540 2.597168 2.126461 3.093868 3.148432 18 H 4.640717 3.768797 3.604944 4.166681 4.363876 19 C 3.054795 2.327935 3.341904 1.491607 2.253161 20 C 3.847908 1.488896 2.253726 2.329872 3.348529 21 O 3.415721 2.361628 3.341572 2.364066 3.346222 22 O 4.598946 2.499732 2.942360 3.536742 4.540083 23 O 3.311685 3.535592 4.524908 2.503084 2.929723 11 12 13 14 15 11 H 0.000000 12 H 4.888339 0.000000 13 C 2.214205 3.516396 0.000000 14 H 2.477207 4.257265 1.121156 0.000000 15 H 2.636519 4.132144 1.127002 1.805161 0.000000 16 C 3.503450 2.216283 1.522770 2.180270 2.165498 17 H 4.074441 2.531556 2.176334 2.299611 2.965392 18 H 4.284063 2.577769 2.171309 2.824281 2.267251 19 C 2.940459 4.480319 3.931896 4.178828 4.856420 20 C 4.439723 2.984909 4.354726 4.808042 5.323851 21 O 4.095532 4.147046 4.713584 5.131841 5.634393 22 O 5.558150 3.096062 5.306742 5.842636 6.208975 23 O 3.099616 5.627919 4.654878 4.828900 5.456658 16 17 18 19 20 16 C 0.000000 17 H 1.123258 0.000000 18 H 1.125409 1.797483 0.000000 19 C 4.297185 4.499447 5.371105 0.000000 20 C 3.882803 3.946672 4.844439 2.273814 0.000000 21 O 4.670552 4.868531 5.685202 1.406717 1.407844 22 O 4.586237 4.641810 5.398802 3.403226 1.220930 23 O 5.288458 5.551286 6.332433 1.220410 3.402305 21 22 23 21 O 0.000000 22 O 2.236446 0.000000 23 O 2.232968 4.437706 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 0.869434 -0.723423 1.419223 2 6 0 1.334712 -1.354768 0.268767 3 6 0 1.274897 1.360746 0.315500 4 6 0 0.818653 0.673397 1.441741 5 1 0 0.404364 -1.308583 2.227442 6 1 0 0.284801 1.198435 2.248059 7 6 0 -0.284081 -0.697496 -1.044970 8 1 0 0.129613 -1.324533 -1.837823 9 6 0 -0.277163 0.711093 -1.013615 10 1 0 0.140932 1.363638 -1.785891 11 1 0 1.105274 2.445488 0.218861 12 1 0 1.194535 -2.441537 0.149028 13 6 0 2.429573 0.797747 -0.439838 14 1 0 2.514373 1.276733 -1.449972 15 1 0 3.358278 1.078774 0.133455 16 6 0 2.381983 -0.717856 -0.579532 17 1 0 2.222520 -0.994929 -1.656338 18 1 0 3.380766 -1.148397 -0.290374 19 6 0 -1.483341 1.129078 -0.242048 20 6 0 -1.463534 -1.144619 -0.253905 21 8 0 -2.168376 -0.015487 0.204664 22 8 0 -1.893991 -2.232360 0.095661 23 8 0 -1.980415 2.204286 0.051627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600982 0.8576473 0.6508684 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 468.6360312454 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) = -0.505906762578E-01 A.U. after 15 cycles Convg = 0.3237D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516344 0.000223049 0.000098757 2 6 0.001509119 0.001187837 -0.001145657 3 6 -0.001888112 -0.001106419 -0.001421310 4 6 0.001509525 -0.000199758 0.000378558 5 1 0.000202037 0.000120492 -0.000344534 6 1 -0.000165023 0.000040144 0.000307183 7 6 -0.001401856 0.000628701 -0.000866343 8 1 -0.000454882 -0.000894075 -0.000189876 9 6 0.002243323 0.000362403 -0.000378784 10 1 -0.000630325 -0.000138083 0.000048207 11 1 -0.000200081 -0.000172914 -0.000181013 12 1 0.000088280 0.000171903 0.000835021 13 6 0.000198977 -0.000166353 0.000534527 14 1 0.000417657 -0.000289601 -0.000745218 15 1 0.000573989 0.000718122 0.000611192 16 6 0.000233868 -0.000085467 -0.000104543 17 1 -0.000128771 -0.000316154 0.000776239 18 1 -0.000724273 -0.000018487 -0.000473569 19 6 0.000048674 0.002410801 0.001093799 20 6 -0.002824275 -0.003302660 0.003219488 21 8 0.000391822 -0.000490843 -0.000252995 22 8 0.002079811 0.000728315 -0.001494847 23 8 -0.000563141 0.000589048 -0.000304282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302660 RMS 0.001036328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001464161 RMS 0.000341459 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 41 42 43 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09192 0.00002 0.00215 0.00639 0.00799 Eigenvalues --- 0.01043 0.01424 0.01625 0.01765 0.02099 Eigenvalues --- 0.02317 0.02654 0.02725 0.02815 0.03275 Eigenvalues --- 0.03417 0.03625 0.03683 0.03834 0.04207 Eigenvalues --- 0.04449 0.04745 0.05083 0.05440 0.05820 Eigenvalues --- 0.06148 0.06532 0.07033 0.07264 0.07476 Eigenvalues --- 0.07674 0.08331 0.09105 0.09460 0.09641 Eigenvalues --- 0.10232 0.12006 0.14555 0.16905 0.22927 Eigenvalues --- 0.28187 0.28495 0.32308 0.33978 0.35519 Eigenvalues --- 0.36167 0.37953 0.39668 0.39819 0.39859 Eigenvalues --- 0.40049 0.40210 0.40224 0.40625 0.42763 Eigenvalues --- 0.44363 0.45461 0.46793 0.50869 0.57815 Eigenvalues --- 0.61462 1.11021 1.15011 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.61980 0.61483 -0.17197 -0.13353 0.12655 R1 D54 D56 D58 D60 1 -0.10832 -0.09644 0.09019 0.08985 -0.08152 RFO step: Lambda0=6.747272299D-06 Lambda=-2.18067690D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05989627 RMS(Int)= 0.00387349 Iteration 2 RMS(Cart)= 0.00393571 RMS(Int)= 0.00087587 Iteration 3 RMS(Cart)= 0.00001913 RMS(Int)= 0.00087564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63115 0.00012 0.00000 -0.00081 -0.00050 2.63066 R2 2.64169 -0.00063 0.00000 -0.00416 -0.00419 2.63750 R3 2.08035 0.00001 0.00000 -0.00039 -0.00039 2.07996 R4 4.13086 -0.00100 0.00000 -0.07599 -0.07581 4.05505 R5 2.08304 -0.00011 0.00000 0.00075 0.00075 2.08379 R6 2.81693 -0.00033 0.00000 -0.00068 -0.00046 2.81646 R7 2.63820 -0.00121 0.00000 -0.02410 -0.02444 2.61376 R8 4.05190 -0.00054 0.00000 0.07254 0.07229 4.12419 R9 2.08280 -0.00011 0.00000 0.00001 0.00001 2.08280 R10 2.81612 0.00065 0.00000 0.01148 0.01137 2.82750 R11 2.07940 -0.00010 0.00000 0.00046 0.00046 2.07985 R12 2.06399 -0.00009 0.00000 0.00245 0.00245 2.06644 R13 2.66254 0.00028 0.00000 -0.00337 -0.00379 2.65875 R14 2.81361 -0.00048 0.00000 -0.00477 -0.00480 2.80881 R15 2.06753 -0.00035 0.00000 -0.00446 -0.00446 2.06307 R16 2.81873 -0.00088 0.00000 -0.02074 -0.02088 2.79785 R17 2.11868 -0.00007 0.00000 0.00207 0.00207 2.12075 R18 2.12973 0.00006 0.00000 -0.00202 -0.00202 2.12771 R19 2.87762 -0.00021 0.00000 -0.00045 -0.00031 2.87731 R20 2.12265 0.00000 0.00000 -0.00186 -0.00186 2.12079 R21 2.12671 -0.00008 0.00000 0.00144 0.00144 2.12815 R22 4.29689 0.00146 0.00000 0.02192 0.02195 4.31884 R23 2.65831 0.00069 0.00000 0.00463 0.00498 2.66329 R24 2.30624 0.00079 0.00000 0.00209 0.00209 2.30833 R25 2.66044 0.00021 0.00000 0.00963 0.00971 2.67015 R26 2.30722 -0.00020 0.00000 -0.00569 -0.00569 2.30154 A1 2.06978 -0.00003 0.00000 -0.00995 -0.01036 2.05941 A2 2.10223 0.00013 0.00000 0.00896 0.00914 2.11137 A3 2.09896 -0.00009 0.00000 0.00238 0.00263 2.10159 A4 1.68381 -0.00019 0.00000 0.00778 0.00863 1.69244 A5 2.08784 0.00020 0.00000 0.01705 0.01635 2.10419 A6 2.10743 0.00013 0.00000 -0.00793 -0.00972 2.09771 A7 1.70822 0.00009 0.00000 0.00506 0.00580 1.71401 A8 1.62061 0.00030 0.00000 0.04434 0.04342 1.66403 A9 2.03619 -0.00040 0.00000 -0.02888 -0.02835 2.00784 A10 1.68538 0.00008 0.00000 0.01454 0.01561 1.70099 A11 2.10018 0.00000 0.00000 -0.00303 -0.00333 2.09685 A12 2.06702 0.00021 0.00000 0.03072 0.02937 2.09639 A13 1.70363 -0.00008 0.00000 0.00942 0.00935 1.71298 A14 1.70339 -0.00022 0.00000 -0.07333 -0.07421 1.62918 A15 2.03379 -0.00011 0.00000 -0.00725 -0.00685 2.02694 A16 2.05679 0.00015 0.00000 0.01137 0.01028 2.06707 A17 2.10157 0.00000 0.00000 -0.00233 -0.00179 2.09977 A18 2.11154 -0.00013 0.00000 -0.00711 -0.00661 2.10492 A19 1.55395 -0.00018 0.00000 -0.00580 -0.00546 1.54849 A20 1.85833 -0.00004 0.00000 0.01581 0.01525 1.87358 A21 1.74876 0.00014 0.00000 0.01885 0.01930 1.76806 A22 2.19968 0.00016 0.00000 0.00776 0.00682 2.20650 A23 2.10985 -0.00042 0.00000 -0.02210 -0.02203 2.08782 A24 1.86742 0.00029 0.00000 0.00039 0.00067 1.86809 A25 1.89679 -0.00014 0.00000 -0.01874 -0.01965 1.87715 A26 1.55102 0.00009 0.00000 -0.01937 -0.01874 1.53228 A27 1.75157 -0.00040 0.00000 -0.02858 -0.02791 1.72366 A28 2.19252 0.00018 0.00000 0.01643 0.01525 2.20777 A29 1.86261 0.00030 0.00000 0.01223 0.01205 1.87466 A30 2.10250 -0.00028 0.00000 0.00598 0.00485 2.10735 A31 1.93250 0.00003 0.00000 -0.01375 -0.01248 1.92003 A32 1.86133 0.00006 0.00000 0.01558 0.01701 1.87834 A33 1.98046 -0.00012 0.00000 0.00127 -0.00344 1.97702 A34 1.86445 -0.00009 0.00000 -0.00968 -0.01028 1.85418 A35 1.92296 0.00003 0.00000 -0.00459 -0.00340 1.91955 A36 1.89716 0.00009 0.00000 0.01172 0.01307 1.91023 A37 1.97688 -0.00015 0.00000 0.00810 0.00379 1.98067 A38 1.91815 -0.00005 0.00000 -0.00102 0.00039 1.91854 A39 1.89003 0.00004 0.00000 -0.01640 -0.01537 1.87466 A40 1.91547 0.00026 0.00000 0.01266 0.01348 1.92894 A41 1.90652 -0.00007 0.00000 -0.00936 -0.00770 1.89882 A42 1.85244 -0.00002 0.00000 0.00537 0.00474 1.85718 A43 1.27662 -0.00021 0.00000 -0.00602 -0.00604 1.27058 A44 1.90715 -0.00050 0.00000 -0.00869 -0.00866 1.89849 A45 2.34720 0.00018 0.00000 0.01124 0.01124 2.35844 A46 2.65897 0.00002 0.00000 -0.00556 -0.00560 2.65337 A47 2.02871 0.00032 0.00000 -0.00263 -0.00266 2.02605 A48 1.27592 -0.00037 0.00000 -0.00579 -0.00614 1.26978 A49 1.90584 -0.00055 0.00000 -0.00962 -0.00997 1.89587 A50 2.34473 0.00092 0.00000 0.02733 0.02627 2.37100 A51 2.66009 -0.00051 0.00000 -0.01621 -0.01771 2.64238 A52 2.03171 -0.00035 0.00000 -0.01593 -0.01539 2.01631 D1 -1.13079 -0.00023 0.00000 -0.03301 -0.03265 -1.16343 D2 -2.92661 -0.00028 0.00000 -0.04790 -0.04913 -2.97575 D3 0.56617 0.00002 0.00000 0.02254 0.02180 0.58797 D4 1.84391 -0.00025 0.00000 -0.02340 -0.02264 1.82127 D5 0.04808 -0.00029 0.00000 -0.03830 -0.03912 0.00896 D6 -2.74232 0.00001 0.00000 0.03215 0.03181 -2.71051 D7 -0.03024 0.00005 0.00000 0.02701 0.02708 -0.00316 D8 2.93862 0.00017 0.00000 0.03871 0.03898 2.97760 D9 -3.00526 0.00004 0.00000 0.01677 0.01648 -2.98878 D10 -0.03640 0.00016 0.00000 0.02847 0.02838 -0.00802 D11 -3.04234 0.00028 0.00000 0.04530 0.04518 -2.99716 D12 1.01584 0.00018 0.00000 0.03588 0.03671 1.05255 D13 -0.92632 -0.00017 0.00000 0.02329 0.02325 -0.90307 D14 -0.92713 0.00047 0.00000 0.06579 0.06548 -0.86165 D15 3.13105 0.00037 0.00000 0.05637 0.05701 -3.09513 D16 1.18889 0.00002 0.00000 0.04377 0.04355 1.23244 D17 1.12223 0.00013 0.00000 0.04510 0.04585 1.16808 D18 -1.10277 0.00003 0.00000 0.03569 0.03738 -1.06540 D19 -3.04494 -0.00032 0.00000 0.02309 0.02392 -3.02102 D20 -0.42713 -0.00005 0.00000 -0.12781 -0.12815 -0.55529 D21 -2.57650 -0.00024 0.00000 -0.14929 -0.14883 -2.72533 D22 1.69031 -0.00021 0.00000 -0.14597 -0.14615 1.54416 D23 1.30541 -0.00007 0.00000 -0.09277 -0.09324 1.21217 D24 -0.84396 -0.00026 0.00000 -0.11425 -0.11391 -0.95787 D25 -2.86033 -0.00023 0.00000 -0.11093 -0.11123 -2.97157 D26 3.05568 0.00013 0.00000 -0.06813 -0.06941 2.98627 D27 0.90632 -0.00006 0.00000 -0.08961 -0.09009 0.81623 D28 -1.11006 -0.00003 0.00000 -0.08629 -0.08741 -1.19747 D29 1.17355 0.00000 0.00000 -0.04439 -0.04476 1.12879 D30 -1.79427 -0.00013 0.00000 -0.05667 -0.05721 -1.85148 D31 2.96800 -0.00004 0.00000 -0.02488 -0.02473 2.94328 D32 0.00018 -0.00017 0.00000 -0.03716 -0.03717 -0.03699 D33 -0.61255 0.00017 0.00000 0.02511 0.02606 -0.58649 D34 2.70281 0.00003 0.00000 0.01282 0.01361 2.71643 D35 -0.99495 0.00022 0.00000 0.04630 0.04590 -0.94905 D36 3.06358 0.00002 0.00000 0.04088 0.04106 3.10464 D37 0.95540 0.00033 0.00000 0.04113 0.04133 0.99673 D38 -3.12226 0.00022 0.00000 0.04404 0.04344 -3.07882 D39 0.93627 0.00002 0.00000 0.03862 0.03860 0.97487 D40 -1.17191 0.00033 0.00000 0.03887 0.03887 -1.13304 D41 1.09811 0.00040 0.00000 0.06579 0.06409 1.16220 D42 -1.12654 0.00020 0.00000 0.06037 0.05925 -1.06729 D43 3.04846 0.00051 0.00000 0.06062 0.05952 3.10798 D44 2.87492 -0.00034 0.00000 -0.15138 -0.15233 2.72259 D45 -1.38616 -0.00039 0.00000 -0.16114 -0.16150 -1.54765 D46 0.70206 -0.00030 0.00000 -0.13542 -0.13568 0.56639 D47 1.09932 -0.00036 0.00000 -0.13335 -0.13283 0.96649 D48 3.12142 -0.00041 0.00000 -0.14312 -0.14200 2.97943 D49 -1.07354 -0.00032 0.00000 -0.11740 -0.11618 -1.18972 D50 -0.68911 -0.00012 0.00000 -0.10270 -0.10310 -0.79221 D51 1.33300 -0.00017 0.00000 -0.11246 -0.11226 1.22073 D52 -2.86197 -0.00009 0.00000 -0.08674 -0.08644 -2.94841 D53 -0.01759 -0.00040 0.00000 -0.03982 -0.03991 -0.05750 D54 1.77148 -0.00031 0.00000 -0.07244 -0.07335 1.69813 D55 -1.89278 -0.00002 0.00000 -0.00493 -0.00534 -1.89812 D56 -1.78301 -0.00021 0.00000 -0.04830 -0.04815 -1.83116 D57 0.00606 -0.00011 0.00000 -0.08092 -0.08159 -0.07553 D58 2.62498 0.00018 0.00000 -0.01341 -0.01358 2.61140 D59 1.84056 -0.00015 0.00000 -0.01215 -0.01160 1.82896 D60 -2.65355 -0.00005 0.00000 -0.04477 -0.04504 -2.69859 D61 -0.03463 0.00024 0.00000 0.02274 0.02297 -0.01166 D62 1.95781 -0.00007 0.00000 0.00956 0.00953 1.96734 D63 1.96611 0.00015 0.00000 -0.00394 -0.00389 1.96222 D64 -1.12642 -0.00044 0.00000 -0.05143 -0.05353 -1.17995 D65 -2.66683 -0.00029 0.00000 0.00914 0.00937 -2.65746 D66 -2.65852 -0.00007 0.00000 -0.00436 -0.00406 -2.66257 D67 0.53214 -0.00067 0.00000 -0.05185 -0.05369 0.47844 D68 0.02273 -0.00017 0.00000 -0.01526 -0.01519 0.00755 D69 0.03104 0.00005 0.00000 -0.02876 -0.02861 0.00243 D70 -3.06149 -0.00054 0.00000 -0.07625 -0.07825 -3.13974 D71 -1.95403 0.00006 0.00000 0.01310 0.01385 -1.94018 D72 -1.94895 -0.00027 0.00000 0.01763 0.01836 -1.93059 D73 1.21075 0.00017 0.00000 0.02350 0.02381 1.23457 D74 0.02265 -0.00017 0.00000 -0.01499 -0.01506 0.00759 D75 0.02774 -0.00049 0.00000 -0.01047 -0.01056 0.01718 D76 -3.09575 -0.00005 0.00000 -0.00460 -0.00511 -3.10086 D77 2.67408 0.00026 0.00000 0.05194 0.05182 2.72590 D78 2.67916 -0.00006 0.00000 0.05647 0.05632 2.73548 D79 -0.44432 0.00037 0.00000 0.06234 0.06178 -0.38255 D80 -0.18216 0.00035 0.00000 0.17500 0.17464 -0.00751 D81 1.96869 0.00037 0.00000 0.18891 0.18820 2.15688 D82 -2.29029 0.00045 0.00000 0.19716 0.19707 -2.09322 D83 -2.36017 0.00039 0.00000 0.19584 0.19619 -2.16398 D84 -0.20933 0.00041 0.00000 0.20975 0.20975 0.00042 D85 1.81488 0.00049 0.00000 0.21800 0.21862 2.03350 D86 1.88551 0.00042 0.00000 0.20327 0.20294 2.08845 D87 -2.24683 0.00044 0.00000 0.21718 0.21649 -2.03034 D88 -0.22262 0.00052 0.00000 0.22543 0.22536 0.00274 D89 -0.02146 0.00015 0.00000 0.01423 0.01428 -0.00718 D90 3.03147 0.00090 0.00000 0.11377 0.11122 -3.14049 D91 3.08448 -0.00002 0.00000 -0.00098 0.00006 3.08455 D92 -0.14577 0.00073 0.00000 0.09855 0.09700 -0.04877 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.297334 0.001800 NO RMS Displacement 0.060996 0.001200 NO Predicted change in Energy=-1.940149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181167 0.182598 -0.792485 2 6 0 -2.103526 -0.118312 0.035791 3 6 0 -2.739086 2.485899 -0.346574 4 6 0 -3.502531 1.526782 -0.987148 5 1 0 -3.669532 -0.599701 -1.393296 6 1 0 -4.242156 1.816332 -1.749028 7 6 0 -0.572330 0.713156 -1.216697 8 1 0 0.176168 0.277943 -0.548781 9 6 0 -0.856429 2.082120 -1.373977 10 1 0 -0.418744 2.905521 -0.806250 11 1 0 -2.841677 3.548564 -0.620434 12 1 0 -1.714311 -1.148178 0.097579 13 6 0 -2.162390 2.206437 1.005490 14 1 0 -1.261384 2.852427 1.179663 15 1 0 -2.925730 2.517388 1.772531 16 6 0 -1.801053 0.742170 1.214518 17 1 0 -0.719194 0.640103 1.494991 18 1 0 -2.394281 0.342683 2.084430 19 6 0 -1.312900 2.282514 -2.768082 20 6 0 -0.869239 0.054798 -2.515801 21 8 0 -1.321046 1.036332 -3.426288 22 8 0 -0.814196 -1.080712 -2.952743 23 8 0 -1.645629 3.246924 -3.439872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392084 0.000000 3 C 2.387356 2.707776 0.000000 4 C 1.395707 2.389550 1.383144 0.000000 5 H 1.100666 2.174029 3.388552 2.171354 0.000000 6 H 2.170198 3.391484 2.162040 1.100612 2.508319 7 C 2.695826 2.145840 2.931649 3.049714 3.368597 8 H 3.367518 2.386576 3.662603 3.909551 4.033965 9 C 3.057895 2.895616 2.182428 2.731280 3.886655 10 H 3.878850 3.562455 2.402367 3.382807 4.816516 11 H 3.387416 3.797562 1.102171 2.158428 4.300089 12 H 2.171369 1.102693 3.801835 3.395552 2.519211 13 C 2.892499 2.519571 1.496247 2.495699 3.987489 14 H 3.834439 3.292861 2.155770 3.387498 4.933203 15 H 3.477902 3.261778 2.127542 2.988282 4.504658 16 C 2.499179 1.490408 2.521409 2.891016 3.477431 17 H 3.391632 2.149612 3.298226 3.833299 4.310895 18 H 2.986881 2.119900 3.259149 3.473456 3.822163 19 C 3.435557 3.775017 2.817636 2.921873 3.968743 20 C 2.886375 2.839727 3.756610 3.381973 3.087075 21 O 3.335541 3.732488 3.687373 3.308901 3.510706 22 O 3.444593 3.394101 4.818510 4.229626 3.288799 23 O 4.330892 4.859497 3.367981 3.524603 4.804288 6 7 8 9 10 6 H 0.000000 7 C 3.868850 0.000000 8 H 4.829991 1.093513 0.000000 9 C 3.416790 1.406951 2.236573 0.000000 10 H 4.085785 2.235736 2.706359 1.091728 0.000000 11 H 2.497137 3.680354 4.450785 2.580600 2.513690 12 H 4.311412 2.548727 2.454692 3.651885 4.350617 13 C 3.473468 3.113888 3.406421 2.717141 2.609870 14 H 4.305313 3.285395 3.417901 2.697859 2.157942 15 H 3.824374 4.210609 4.474972 3.791039 3.617421 16 C 3.986905 2.724226 2.689634 3.063998 3.267164 17 H 4.931373 2.716645 2.260495 3.213911 3.243162 18 H 4.503519 3.788694 3.680381 4.165479 4.339000 19 C 3.136293 2.327686 3.340797 1.480559 2.244201 20 C 3.881689 1.486358 2.238713 2.326791 3.354419 21 O 3.457526 2.355273 3.331193 2.349792 3.342546 22 O 4.646796 2.508051 2.933563 3.535222 4.544653 23 O 3.412843 3.537577 4.526831 2.499506 2.925366 11 12 13 14 15 11 H 0.000000 12 H 4.883225 0.000000 13 C 2.215032 3.504072 0.000000 14 H 2.494450 4.169040 1.122252 0.000000 15 H 2.607043 4.208250 1.125935 1.798274 0.000000 16 C 3.510811 2.197383 1.522608 2.178449 2.174321 17 H 4.176016 2.478098 2.185367 2.299518 2.910331 18 H 4.218309 2.575384 2.165979 2.898427 2.260323 19 C 2.924455 4.488072 3.868756 3.989004 4.824267 20 C 4.437266 2.998508 4.324498 4.651555 5.355678 21 O 4.061582 4.164659 4.660222 4.951419 5.638817 22 O 5.566017 3.181073 5.318890 5.722443 6.303421 23 O 3.077458 5.642269 4.594660 4.652244 5.416644 16 17 18 19 20 16 C 0.000000 17 H 1.122275 0.000000 18 H 1.126170 1.800504 0.000000 19 C 4.297913 4.606929 5.336591 0.000000 20 C 3.905897 4.056051 4.854972 2.285432 0.000000 21 O 4.674828 4.973753 5.656943 1.409351 1.412985 22 O 4.654337 4.769965 5.467709 3.405011 1.217922 23 O 5.287844 5.657444 6.285938 1.221514 3.412675 21 22 23 21 O 0.000000 22 O 2.227784 0.000000 23 O 2.234335 4.433623 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 0.867818 -0.766050 1.407522 2 6 0 1.320440 -1.361547 0.233463 3 6 0 1.284924 1.342614 0.368760 4 6 0 0.850068 0.628130 1.470349 5 1 0 0.398488 -1.365630 2.202318 6 1 0 0.359525 1.139978 2.312208 7 6 0 -0.284469 -0.701514 -1.028776 8 1 0 0.106049 -1.346239 -1.820987 9 6 0 -0.276347 0.705360 -1.016640 10 1 0 0.178738 1.358538 -1.763720 11 1 0 1.111463 2.429481 0.310344 12 1 0 1.208217 -2.447159 0.076040 13 6 0 2.387048 0.804103 -0.488028 14 1 0 2.319593 1.240558 -1.519729 15 1 0 3.362044 1.165717 -0.056347 16 6 0 2.400147 -0.716443 -0.566155 17 1 0 2.340036 -1.056022 -1.634132 18 1 0 3.384434 -1.091740 -0.167922 19 6 0 -1.458568 1.148539 -0.243335 20 6 0 -1.469722 -1.136865 -0.244617 21 8 0 -2.150426 0.011171 0.219261 22 8 0 -1.963542 -2.203933 0.072938 23 8 0 -1.948109 2.229582 0.046135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571880 0.8575055 0.6516277 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 468.6848719006 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) = -0.510097425661E-01 A.U. after 15 cycles Convg = 0.5782D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003129 -0.003598422 0.000983554 2 6 0.000183072 -0.002905025 0.002025623 3 6 0.005576156 0.006359689 0.009098275 4 6 -0.005484229 -0.002221085 -0.004643794 5 1 0.000541957 -0.000030092 -0.000239911 6 1 -0.000187040 -0.000269078 -0.000777756 7 6 0.003025075 -0.000307892 0.002184508 8 1 -0.000192837 0.000678148 0.001227995 9 6 0.000980278 0.000741849 0.004142486 10 1 0.001240113 0.000293504 -0.000044195 11 1 0.000256529 0.000280194 0.000131514 12 1 -0.000695131 -0.000580352 -0.001533155 13 6 -0.000388790 0.000904542 -0.003199990 14 1 -0.000018340 0.000067608 0.000249894 15 1 -0.000188112 -0.000531978 -0.000434136 16 6 -0.001366046 0.001178038 0.000500978 17 1 0.000000111 0.000910802 -0.000132671 18 1 0.000098142 -0.000318400 0.000154204 19 6 -0.000851309 -0.000394648 -0.005890440 20 6 -0.003786041 0.006464823 -0.004227291 21 8 0.000107195 -0.000753368 -0.000524024 22 8 0.001334353 -0.005173105 -0.000180568 23 8 -0.000181975 -0.000795753 0.001128900 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098275 RMS 0.002511758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008365329 RMS 0.001119979 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 27 30 31 32 36 38 39 40 43 44 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09096 0.00127 0.00218 0.00614 0.00885 Eigenvalues --- 0.01038 0.01410 0.01576 0.01683 0.02081 Eigenvalues --- 0.02311 0.02577 0.02708 0.02840 0.03272 Eigenvalues --- 0.03480 0.03636 0.03696 0.03861 0.04211 Eigenvalues --- 0.04438 0.04740 0.05100 0.05478 0.05999 Eigenvalues --- 0.06155 0.06563 0.07090 0.07419 0.07617 Eigenvalues --- 0.07726 0.08374 0.09244 0.09485 0.09677 Eigenvalues --- 0.10334 0.12173 0.14805 0.16993 0.22864 Eigenvalues --- 0.28357 0.28644 0.32447 0.34093 0.35577 Eigenvalues --- 0.36545 0.38025 0.39683 0.39833 0.39865 Eigenvalues --- 0.40051 0.40211 0.40225 0.40632 0.42767 Eigenvalues --- 0.44407 0.45582 0.46867 0.50942 0.57916 Eigenvalues --- 0.61703 1.11093 1.15009 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.61966 -0.61340 0.17162 0.13801 -0.12546 R1 D54 D56 D60 D58 1 0.10647 0.10036 -0.09079 0.08836 -0.08775 RFO step: Lambda0=8.277523101D-06 Lambda=-9.48921308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02207100 RMS(Int)= 0.00025813 Iteration 2 RMS(Cart)= 0.00032264 RMS(Int)= 0.00008811 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63066 0.00008 0.00000 0.00178 0.00189 2.63255 R2 2.63750 0.00288 0.00000 0.00341 0.00348 2.64098 R3 2.07996 -0.00009 0.00000 -0.00015 -0.00015 2.07981 R4 4.05505 0.00173 0.00000 0.02360 0.02364 4.07869 R5 2.08379 0.00021 0.00000 -0.00066 -0.00066 2.08312 R6 2.81646 0.00182 0.00000 0.00069 0.00068 2.81715 R7 2.61376 0.00837 0.00000 0.01878 0.01873 2.63250 R8 4.12419 0.00137 0.00000 -0.02252 -0.02261 4.10158 R9 2.08280 0.00021 0.00000 0.00011 0.00011 2.08291 R10 2.82750 -0.00326 0.00000 -0.01336 -0.01333 2.81417 R11 2.07985 0.00059 0.00000 0.00003 0.00003 2.07988 R12 2.06644 0.00035 0.00000 -0.00082 -0.00082 2.06562 R13 2.65875 0.00022 0.00000 0.00257 0.00253 2.66128 R14 2.80881 0.00378 0.00000 0.00801 0.00800 2.81681 R15 2.06307 0.00070 0.00000 0.00194 0.00194 2.06501 R16 2.79785 0.00532 0.00000 0.01653 0.01657 2.81442 R17 2.12075 0.00006 0.00000 0.00040 0.00040 2.12115 R18 2.12771 -0.00032 0.00000 0.00042 0.00042 2.12813 R19 2.87731 0.00095 0.00000 0.00081 0.00083 2.87815 R20 2.12079 -0.00012 0.00000 0.00023 0.00023 2.12102 R21 2.12815 0.00018 0.00000 -0.00017 -0.00017 2.12799 R22 4.31884 -0.00038 0.00000 -0.01401 -0.01405 4.30479 R23 2.66329 0.00076 0.00000 -0.00159 -0.00159 2.66170 R24 2.30833 -0.00120 0.00000 -0.00154 -0.00154 2.30679 R25 2.67015 -0.00015 0.00000 -0.00921 -0.00922 2.66094 R26 2.30154 0.00495 0.00000 0.00537 0.00537 2.30691 A1 2.05941 0.00008 0.00000 0.00414 0.00419 2.06360 A2 2.11137 -0.00032 0.00000 -0.00466 -0.00471 2.10666 A3 2.10159 0.00019 0.00000 -0.00112 -0.00118 2.10041 A4 1.69244 0.00032 0.00000 -0.00627 -0.00635 1.68609 A5 2.10419 -0.00117 0.00000 -0.01055 -0.01064 2.09355 A6 2.09771 -0.00025 0.00000 -0.00483 -0.00485 2.09286 A7 1.71401 0.00024 0.00000 -0.00321 -0.00312 1.71089 A8 1.66403 -0.00079 0.00000 -0.00465 -0.00476 1.65927 A9 2.00784 0.00151 0.00000 0.02128 0.02128 2.02913 A10 1.70099 -0.00072 0.00000 -0.01295 -0.01307 1.68792 A11 2.09685 0.00008 0.00000 -0.00292 -0.00293 2.09392 A12 2.09639 -0.00038 0.00000 -0.00383 -0.00377 2.09262 A13 1.71298 0.00010 0.00000 -0.00254 -0.00250 1.71048 A14 1.62918 0.00054 0.00000 0.02265 0.02259 1.65177 A15 2.02694 0.00034 0.00000 0.00441 0.00434 2.03128 A16 2.06707 -0.00113 0.00000 -0.00330 -0.00340 2.06367 A17 2.09977 0.00011 0.00000 -0.00026 -0.00023 2.09954 A18 2.10492 0.00099 0.00000 0.00261 0.00265 2.10758 A19 1.54849 -0.00017 0.00000 0.00155 0.00179 1.55029 A20 1.87358 0.00076 0.00000 0.00488 0.00456 1.87814 A21 1.76806 -0.00044 0.00000 -0.01504 -0.01495 1.75311 A22 2.20650 -0.00067 0.00000 -0.00653 -0.00658 2.19992 A23 2.08782 0.00106 0.00000 0.01372 0.01367 2.10149 A24 1.86809 -0.00043 0.00000 -0.00279 -0.00270 1.86539 A25 1.87715 0.00012 0.00000 0.00015 -0.00017 1.87698 A26 1.53228 -0.00021 0.00000 0.00803 0.00813 1.54041 A27 1.72366 0.00058 0.00000 0.02040 0.02064 1.74430 A28 2.20777 -0.00015 0.00000 -0.00599 -0.00602 2.20175 A29 1.87466 -0.00080 0.00000 -0.00610 -0.00616 1.86851 A30 2.10735 0.00081 0.00000 -0.00039 -0.00073 2.10663 A31 1.92003 -0.00011 0.00000 0.00233 0.00233 1.92236 A32 1.87834 -0.00024 0.00000 -0.00280 -0.00282 1.87552 A33 1.97702 0.00061 0.00000 0.00547 0.00549 1.98251 A34 1.85418 0.00021 0.00000 0.00287 0.00287 1.85705 A35 1.91955 -0.00025 0.00000 -0.00129 -0.00139 1.91816 A36 1.91023 -0.00024 0.00000 -0.00685 -0.00678 1.90346 A37 1.98067 0.00096 0.00000 0.00199 0.00196 1.98263 A38 1.91854 0.00035 0.00000 0.00294 0.00292 1.92146 A39 1.87466 -0.00060 0.00000 0.00048 0.00049 1.87514 A40 1.92894 -0.00134 0.00000 -0.01080 -0.01083 1.91811 A41 1.89882 0.00041 0.00000 0.00479 0.00484 1.90366 A42 1.85718 0.00021 0.00000 0.00095 0.00096 1.85814 A43 1.27058 0.00039 0.00000 0.00360 0.00361 1.27419 A44 1.89849 0.00054 0.00000 0.00427 0.00428 1.90277 A45 2.35844 -0.00061 0.00000 -0.00816 -0.00818 2.35026 A46 2.65337 0.00022 0.00000 0.00476 0.00476 2.65813 A47 2.02605 0.00007 0.00000 0.00395 0.00395 2.03000 A48 1.26978 0.00084 0.00000 0.00532 0.00527 1.27505 A49 1.89587 0.00125 0.00000 0.00803 0.00801 1.90388 A50 2.37100 -0.00220 0.00000 -0.02082 -0.02080 2.35020 A51 2.64238 0.00135 0.00000 0.01549 0.01552 2.65790 A52 2.01631 0.00095 0.00000 0.01279 0.01279 2.02910 D1 -1.16343 0.00048 0.00000 0.00923 0.00936 -1.15408 D2 -2.97575 0.00030 0.00000 0.01992 0.01985 -2.95590 D3 0.58797 -0.00032 0.00000 -0.00122 -0.00119 0.58678 D4 1.82127 0.00012 0.00000 -0.00265 -0.00254 1.81873 D5 0.00896 -0.00006 0.00000 0.00804 0.00795 0.01691 D6 -2.71051 -0.00067 0.00000 -0.01310 -0.01309 -2.72359 D7 -0.00316 -0.00015 0.00000 -0.00047 -0.00049 -0.00366 D8 2.97760 -0.00030 0.00000 -0.00687 -0.00692 2.97068 D9 -2.98878 0.00025 0.00000 0.01167 0.01169 -2.97709 D10 -0.00802 0.00010 0.00000 0.00527 0.00527 -0.00276 D11 -2.99716 0.00019 0.00000 -0.03735 -0.03734 -3.03451 D12 1.05255 0.00081 0.00000 -0.03201 -0.03197 1.02058 D13 -0.90307 0.00121 0.00000 -0.02432 -0.02430 -0.92738 D14 -0.86165 -0.00088 0.00000 -0.05061 -0.05062 -0.91227 D15 -3.09513 -0.00027 0.00000 -0.04527 -0.04525 -3.14038 D16 1.23244 0.00013 0.00000 -0.03758 -0.03758 1.19485 D17 1.16808 0.00055 0.00000 -0.03032 -0.03033 1.13775 D18 -1.06540 0.00116 0.00000 -0.02498 -0.02496 -1.09035 D19 -3.02102 0.00156 0.00000 -0.01729 -0.01729 -3.03831 D20 -0.55529 -0.00063 0.00000 -0.00016 -0.00018 -0.55547 D21 -2.72533 0.00016 0.00000 0.01031 0.01037 -2.71496 D22 1.54416 0.00006 0.00000 0.00739 0.00744 1.55160 D23 1.21217 -0.00079 0.00000 -0.01140 -0.01151 1.20066 D24 -0.95787 0.00000 0.00000 -0.00093 -0.00096 -0.95883 D25 -2.97157 -0.00010 0.00000 -0.00385 -0.00388 -2.97545 D26 2.98627 -0.00062 0.00000 -0.01322 -0.01337 2.97290 D27 0.81623 0.00017 0.00000 -0.00276 -0.00282 0.81341 D28 -1.19747 0.00007 0.00000 -0.00567 -0.00574 -1.20321 D29 1.12879 0.00011 0.00000 0.01856 0.01844 1.14723 D30 -1.85148 0.00035 0.00000 0.02526 0.02517 -1.82631 D31 2.94328 -0.00021 0.00000 0.00655 0.00651 2.94979 D32 -0.03699 0.00003 0.00000 0.01325 0.01325 -0.02375 D33 -0.58649 -0.00001 0.00000 0.00060 0.00060 -0.58589 D34 2.71643 0.00023 0.00000 0.00729 0.00734 2.72377 D35 -0.94905 -0.00026 0.00000 -0.03910 -0.03901 -0.98806 D36 3.10464 -0.00004 0.00000 -0.03571 -0.03557 3.06907 D37 0.99673 -0.00086 0.00000 -0.03753 -0.03743 0.95931 D38 -3.07882 -0.00018 0.00000 -0.03219 -0.03220 -3.11102 D39 0.97487 0.00003 0.00000 -0.02881 -0.02876 0.94611 D40 -1.13304 -0.00079 0.00000 -0.03062 -0.03061 -1.16365 D41 1.16220 -0.00065 0.00000 -0.04065 -0.04067 1.12153 D42 -1.06729 -0.00043 0.00000 -0.03726 -0.03724 -1.10453 D43 3.10798 -0.00125 0.00000 -0.03908 -0.03909 3.06890 D44 2.72259 -0.00012 0.00000 0.00390 0.00386 2.72645 D45 -1.54765 -0.00006 0.00000 0.00698 0.00692 -1.54073 D46 0.56639 -0.00015 0.00000 -0.00013 -0.00010 0.56628 D47 0.96649 0.00046 0.00000 0.00606 0.00624 0.97273 D48 2.97943 0.00052 0.00000 0.00914 0.00931 2.98874 D49 -1.18972 0.00043 0.00000 0.00204 0.00228 -1.18744 D50 -0.79221 0.00003 0.00000 -0.00331 -0.00333 -0.79554 D51 1.22073 0.00008 0.00000 -0.00024 -0.00026 1.22047 D52 -2.94841 0.00000 0.00000 -0.00734 -0.00729 -2.95570 D53 -0.05750 0.00077 0.00000 0.03920 0.03932 -0.01819 D54 1.69813 0.00052 0.00000 0.04722 0.04716 1.74529 D55 -1.89812 0.00040 0.00000 0.01868 0.01869 -1.87943 D56 -1.83116 0.00069 0.00000 0.03622 0.03634 -1.79482 D57 -0.07553 0.00043 0.00000 0.04424 0.04418 -0.03135 D58 2.61140 0.00031 0.00000 0.01570 0.01572 2.62712 D59 1.82896 0.00041 0.00000 0.02307 0.02320 1.85216 D60 -2.69859 0.00016 0.00000 0.03109 0.03104 -2.66755 D61 -0.01166 0.00004 0.00000 0.00256 0.00258 -0.00908 D62 1.96734 0.00050 0.00000 -0.00338 -0.00360 1.96373 D63 1.96222 0.00033 0.00000 -0.00318 -0.00330 1.95892 D64 -1.17995 0.00029 0.00000 -0.00405 -0.00417 -1.18412 D65 -2.65746 0.00031 0.00000 -0.00696 -0.00708 -2.66454 D66 -2.66257 0.00014 0.00000 -0.00677 -0.00679 -2.66936 D67 0.47844 0.00010 0.00000 -0.00763 -0.00765 0.47079 D68 0.00755 -0.00001 0.00000 -0.00158 -0.00161 0.00593 D69 0.00243 -0.00018 0.00000 -0.00139 -0.00131 0.00112 D70 -3.13974 -0.00021 0.00000 -0.00226 -0.00218 3.14127 D71 -1.94018 -0.00014 0.00000 -0.00814 -0.00785 -1.94803 D72 -1.93059 0.00001 0.00000 -0.00930 -0.00913 -1.93972 D73 1.23457 -0.00014 0.00000 -0.01255 -0.01227 1.22229 D74 0.00759 -0.00001 0.00000 -0.00162 -0.00164 0.00595 D75 0.01718 0.00015 0.00000 -0.00278 -0.00292 0.01425 D76 -3.10086 -0.00001 0.00000 -0.00603 -0.00607 -3.10692 D77 2.72590 -0.00040 0.00000 -0.02981 -0.02978 2.69612 D78 2.73548 -0.00024 0.00000 -0.03098 -0.03106 2.70442 D79 -0.38255 -0.00040 0.00000 -0.03423 -0.03420 -0.41675 D80 -0.00751 -0.00007 0.00000 -0.00020 -0.00017 -0.00768 D81 2.15688 0.00006 0.00000 -0.00323 -0.00325 2.15364 D82 -2.09322 -0.00020 0.00000 -0.00538 -0.00541 -2.09863 D83 -2.16398 -0.00018 0.00000 -0.00621 -0.00615 -2.17013 D84 0.00042 -0.00005 0.00000 -0.00924 -0.00923 -0.00881 D85 2.03350 -0.00031 0.00000 -0.01139 -0.01139 2.02210 D86 2.08845 -0.00015 0.00000 -0.00497 -0.00491 2.08354 D87 -2.03034 -0.00002 0.00000 -0.00800 -0.00799 -2.03833 D88 0.00274 -0.00028 0.00000 -0.01015 -0.01015 -0.00742 D89 -0.00718 0.00002 0.00000 0.00154 0.00156 -0.00561 D90 -3.14049 0.00036 0.00000 0.00293 0.00286 -3.13763 D91 3.08455 -0.00003 0.00000 0.00733 0.00747 3.09201 D92 -0.04877 0.00031 0.00000 0.00872 0.00876 -0.04001 Item Value Threshold Converged? Maximum Force 0.008365 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.079248 0.001800 NO RMS Displacement 0.022041 0.001200 NO Predicted change in Energy=-4.915834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181944 0.194443 -0.797736 2 6 0 -2.109922 -0.123908 0.032991 3 6 0 -2.721124 2.497376 -0.328424 4 6 0 -3.495015 1.543469 -0.985511 5 1 0 -3.664342 -0.579316 -1.414077 6 1 0 -4.224745 1.842428 -1.753297 7 6 0 -0.568286 0.730861 -1.212478 8 1 0 0.179836 0.319879 -0.529670 9 6 0 -0.869752 2.095324 -1.387520 10 1 0 -0.417710 2.929989 -0.846131 11 1 0 -2.820133 3.563140 -0.591575 12 1 0 -1.726550 -1.156931 0.065318 13 6 0 -2.157750 2.197528 1.017085 14 1 0 -1.253443 2.834419 1.208195 15 1 0 -2.927569 2.500936 1.780989 16 6 0 -1.809316 0.728604 1.218424 17 1 0 -0.727907 0.627817 1.501561 18 1 0 -2.404954 0.324514 2.084442 19 6 0 -1.335441 2.263135 -2.792182 20 6 0 -0.860654 0.053412 -2.507639 21 8 0 -1.326443 1.008259 -3.431799 22 8 0 -0.782746 -1.095970 -2.911518 23 8 0 -1.686453 3.214377 -3.471913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.395017 2.715754 0.000000 4 C 1.397549 2.394989 1.393057 0.000000 5 H 1.100586 2.172009 3.396224 2.172224 0.000000 6 H 2.171724 3.395552 2.172578 1.100626 2.508777 7 C 2.700178 2.158348 2.921787 3.045913 3.367903 8 H 3.374783 2.399277 3.632845 3.899935 4.045792 9 C 3.050807 2.912192 2.170463 2.712592 3.868351 10 H 3.889285 3.600378 2.400186 3.378116 4.814396 11 H 3.394337 3.806416 1.102227 2.165577 4.306871 12 H 2.165466 1.102341 3.807646 3.394682 2.505452 13 C 2.890484 2.521863 1.489193 2.495288 3.986381 14 H 3.835667 3.296416 2.151484 3.391687 4.933795 15 H 3.469069 3.257891 2.119495 2.981990 4.498804 16 C 2.496865 1.490769 2.520453 2.891870 3.475894 17 H 3.390705 2.152152 3.288923 3.831557 4.310542 18 H 2.987905 2.120513 3.262394 3.478317 3.826565 19 C 3.415681 3.778809 2.836387 2.906156 3.924600 20 C 2.886528 2.836708 3.766070 3.387772 3.075206 21 O 3.323171 3.728325 3.713965 3.312623 3.472372 22 O 3.448100 3.372897 4.831337 4.246474 3.288291 23 O 4.302060 4.858788 3.386172 3.499290 4.747509 6 7 8 9 10 6 H 0.000000 7 C 3.859762 0.000000 8 H 4.818273 1.093078 0.000000 9 C 3.384335 1.408290 2.233775 0.000000 10 H 4.061928 2.234513 2.696272 1.092754 0.000000 11 H 2.506668 3.671258 4.418415 2.567488 2.497461 12 H 4.306332 2.556970 2.483805 3.663605 4.387108 13 C 3.474706 3.106197 3.373771 2.729745 2.652510 14 H 4.310814 3.279337 3.376000 2.726025 2.219873 15 H 3.821973 4.202407 4.444336 3.799813 3.658584 16 C 3.988235 2.729367 2.679481 3.088955 3.323409 17 H 4.929225 2.720681 2.246047 3.243530 3.302708 18 H 4.510426 3.795807 3.676241 4.188930 4.396123 19 C 3.099090 2.330634 3.345335 1.489329 2.252563 20 C 3.884163 1.490590 2.250774 2.328981 3.351343 21 O 3.451573 2.361597 3.341421 2.359947 3.347316 22 O 4.671511 2.504006 2.933324 3.537584 4.539540 23 O 3.358395 3.538813 4.529674 2.502793 2.930071 11 12 13 14 15 11 H 0.000000 12 H 4.889427 0.000000 13 C 2.211659 3.513430 0.000000 14 H 2.494939 4.178621 1.122464 0.000000 15 H 2.601707 4.214969 1.126156 1.800556 0.000000 16 C 3.511757 2.211729 1.523050 2.177971 2.169822 17 H 4.168303 2.499081 2.177880 2.287213 2.902614 18 H 4.221627 2.594566 2.169917 2.897139 2.258766 19 C 2.955841 4.473827 3.897565 4.041794 4.848228 20 C 4.452982 2.972341 4.324739 4.657864 5.353022 21 O 4.101877 4.132549 4.679529 4.986956 5.653746 22 O 5.589310 3.123465 5.307701 5.713278 6.289485 23 O 3.114998 5.623339 4.626792 4.715429 5.444479 16 17 18 19 20 16 C 0.000000 17 H 1.122395 0.000000 18 H 1.126082 1.801175 0.000000 19 C 4.320220 4.634608 5.355705 0.000000 20 C 3.903766 4.052314 4.852377 2.277995 0.000000 21 O 4.683582 4.984077 5.662120 1.408511 1.408107 22 O 4.630263 4.738113 5.441410 3.406362 1.220765 23 O 5.309748 5.687227 6.304017 1.220699 3.406386 21 22 23 21 O 0.000000 22 O 2.234744 0.000000 23 O 2.235659 4.439574 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 0.856376 -0.726498 1.421003 2 6 0 1.316910 -1.357833 0.267743 3 6 0 1.296167 1.357234 0.325214 4 6 0 0.843572 0.670698 1.449685 5 1 0 0.367048 -1.303548 2.220290 6 1 0 0.341556 1.204590 2.270853 7 6 0 -0.277040 -0.698560 -1.029619 8 1 0 0.132291 -1.334824 -1.818565 9 6 0 -0.280247 0.709686 -1.018851 10 1 0 0.149825 1.361164 -1.783525 11 1 0 1.132948 2.444040 0.240867 12 1 0 1.178176 -2.444183 0.142235 13 6 0 2.398316 0.787669 -0.498533 14 1 0 2.350416 1.195297 -1.543267 15 1 0 3.370080 1.150348 -0.059937 16 6 0 2.407062 -0.734896 -0.535942 17 1 0 2.354264 -1.091235 -1.598960 18 1 0 3.386078 -1.107489 -0.122705 19 6 0 -1.474815 1.137886 -0.239267 20 6 0 -1.464662 -1.140080 -0.244462 21 8 0 -2.157172 -0.005465 0.220126 22 8 0 -1.936446 -2.223619 0.061531 23 8 0 -1.967946 2.215834 0.052205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579747 0.8564430 0.6499118 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 468.4954702562 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) = -0.514723566004E-01 A.U. after 15 cycles Convg = 0.3783D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055318 0.000001396 0.000162094 2 6 -0.000362213 0.000099029 0.000068913 3 6 -0.000783665 -0.000553078 -0.001098708 4 6 0.000297711 0.000471511 0.000269887 5 1 0.000009342 0.000020465 -0.000091320 6 1 0.000054339 0.000015651 -0.000005115 7 6 0.000480032 0.000612973 -0.001008227 8 1 -0.000387936 -0.000177908 0.000303078 9 6 -0.000128435 -0.000244160 -0.000114747 10 1 0.000144091 0.000086831 -0.000360768 11 1 0.000042904 0.000042806 0.000065055 12 1 0.000019983 -0.000012496 0.000036621 13 6 0.000366415 -0.000135953 0.000722602 14 1 0.000004267 0.000056403 0.000008100 15 1 -0.000055581 0.000021448 0.000029958 16 6 0.000069990 -0.000106490 -0.000152378 17 1 0.000028872 -0.000083268 -0.000056072 18 1 0.000019648 0.000004641 0.000010915 19 6 0.000591157 0.000922687 0.000701311 20 6 -0.000332917 -0.001106339 0.000875455 21 8 -0.000076025 0.000021163 -0.000422223 22 8 0.000305993 0.000481747 -0.000070036 23 8 -0.000363291 -0.000439059 0.000125605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106339 RMS 0.000385148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000709112 RMS 0.000129759 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 27 30 32 33 34 36 38 39 40 44 45 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09059 0.00053 0.00245 0.00638 0.00884 Eigenvalues --- 0.01044 0.01421 0.01610 0.01693 0.02068 Eigenvalues --- 0.02293 0.02608 0.02707 0.02871 0.03268 Eigenvalues --- 0.03469 0.03643 0.03705 0.03878 0.04206 Eigenvalues --- 0.04428 0.04695 0.05030 0.05474 0.05908 Eigenvalues --- 0.06150 0.06540 0.07087 0.07418 0.07607 Eigenvalues --- 0.07717 0.08360 0.09228 0.09472 0.09642 Eigenvalues --- 0.10551 0.12163 0.14818 0.17016 0.22871 Eigenvalues --- 0.28420 0.28743 0.32570 0.34142 0.35567 Eigenvalues --- 0.36551 0.37973 0.39673 0.39834 0.39871 Eigenvalues --- 0.40051 0.40213 0.40228 0.40634 0.42696 Eigenvalues --- 0.44420 0.45589 0.46878 0.51009 0.57921 Eigenvalues --- 0.61494 1.11124 1.15036 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 -0.61934 -0.61287 0.17206 0.13313 -0.12601 R1 D54 D60 D56 D58 1 0.10732 0.10443 0.09187 -0.08964 -0.08653 RFO step: Lambda0=6.219246701D-07 Lambda=-1.64920558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04774301 RMS(Int)= 0.00103913 Iteration 2 RMS(Cart)= 0.00132217 RMS(Int)= 0.00032738 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00032738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00008 0.00000 -0.00337 -0.00336 2.62919 R2 2.64098 0.00003 0.00000 0.00239 0.00246 2.64345 R3 2.07981 0.00003 0.00000 0.00035 0.00035 2.08015 R4 4.07869 0.00015 0.00000 0.04264 0.04250 4.12119 R5 2.08312 0.00002 0.00000 0.00015 0.00015 2.08327 R6 2.81715 -0.00017 0.00000 -0.00132 -0.00121 2.81594 R7 2.63250 -0.00064 0.00000 -0.00605 -0.00599 2.62651 R8 4.10158 0.00005 0.00000 -0.03790 -0.03796 4.06362 R9 2.08291 0.00002 0.00000 0.00062 0.00062 2.08353 R10 2.81417 0.00071 0.00000 0.01383 0.01390 2.82807 R11 2.07988 -0.00003 0.00000 -0.00001 -0.00001 2.07987 R12 2.06562 -0.00001 0.00000 -0.00175 -0.00175 2.06387 R13 2.66128 -0.00014 0.00000 -0.00097 -0.00132 2.65997 R14 2.81681 -0.00041 0.00000 -0.01080 -0.01080 2.80600 R15 2.06501 -0.00005 0.00000 0.00189 0.00189 2.06689 R16 2.81442 -0.00061 0.00000 -0.00349 -0.00350 2.81092 R17 2.12115 0.00004 0.00000 -0.00069 -0.00069 2.12046 R18 2.12813 0.00006 0.00000 -0.00041 -0.00041 2.12771 R19 2.87815 -0.00005 0.00000 -0.00136 -0.00113 2.87702 R20 2.12102 0.00002 0.00000 -0.00017 -0.00017 2.12085 R21 2.12799 0.00000 0.00000 0.00034 0.00034 2.12832 R22 4.30479 0.00016 0.00000 -0.00068 -0.00071 4.30408 R23 2.66170 0.00026 0.00000 -0.00407 -0.00402 2.65768 R24 2.30679 -0.00031 0.00000 -0.00124 -0.00124 2.30554 R25 2.66094 0.00031 0.00000 0.00291 0.00297 2.66391 R26 2.30691 -0.00041 0.00000 -0.00361 -0.00361 2.30331 A1 2.06360 -0.00001 0.00000 0.00044 0.00035 2.06395 A2 2.10666 0.00005 0.00000 0.00222 0.00227 2.10892 A3 2.10041 -0.00005 0.00000 -0.00282 -0.00282 2.09759 A4 1.68609 -0.00006 0.00000 0.01067 0.01037 1.69646 A5 2.09355 0.00005 0.00000 0.00610 0.00605 2.09960 A6 2.09286 0.00009 0.00000 0.00097 0.00103 2.09390 A7 1.71089 0.00001 0.00000 -0.00557 -0.00507 1.70582 A8 1.65927 0.00002 0.00000 -0.02018 -0.02061 1.63866 A9 2.02913 -0.00013 0.00000 -0.00148 -0.00156 2.02756 A10 1.68792 0.00006 0.00000 -0.00575 -0.00598 1.68194 A11 2.09392 0.00000 0.00000 0.00419 0.00409 2.09801 A12 2.09262 0.00006 0.00000 0.00070 0.00073 2.09335 A13 1.71048 -0.00002 0.00000 0.00874 0.00936 1.71984 A14 1.65177 -0.00005 0.00000 0.01468 0.01421 1.66599 A15 2.03128 -0.00005 0.00000 -0.01154 -0.01157 2.01971 A16 2.06367 0.00005 0.00000 0.00028 0.00023 2.06390 A17 2.09954 0.00001 0.00000 -0.00013 -0.00015 2.09939 A18 2.10758 -0.00006 0.00000 -0.00053 -0.00051 2.10707 A19 1.55029 -0.00006 0.00000 0.00143 0.00202 1.55230 A20 1.87814 -0.00001 0.00000 -0.00464 -0.00599 1.87215 A21 1.75311 -0.00011 0.00000 -0.02743 -0.02665 1.72646 A22 2.19992 0.00004 0.00000 -0.00406 -0.00425 2.19568 A23 2.10149 -0.00008 0.00000 0.01347 0.01323 2.11472 A24 1.86539 0.00013 0.00000 0.00547 0.00547 1.87086 A25 1.87698 -0.00002 0.00000 0.00563 0.00427 1.88124 A26 1.54041 0.00012 0.00000 0.00230 0.00287 1.54328 A27 1.74430 -0.00016 0.00000 0.02926 0.02993 1.77423 A28 2.20175 0.00005 0.00000 -0.01044 -0.01058 2.19117 A29 1.86851 0.00009 0.00000 -0.00370 -0.00370 1.86481 A30 2.10663 -0.00013 0.00000 -0.00295 -0.00348 2.10315 A31 1.92236 0.00003 0.00000 -0.00256 -0.00251 1.91985 A32 1.87552 0.00006 0.00000 -0.00231 -0.00225 1.87327 A33 1.98251 -0.00018 0.00000 -0.00079 -0.00096 1.98155 A34 1.85705 -0.00003 0.00000 0.00354 0.00351 1.86056 A35 1.91816 0.00010 0.00000 0.00398 0.00384 1.92200 A36 1.90346 0.00004 0.00000 -0.00171 -0.00147 1.90199 A37 1.98263 0.00003 0.00000 -0.00070 -0.00085 1.98178 A38 1.92146 -0.00008 0.00000 -0.00016 -0.00009 1.92138 A39 1.87514 0.00000 0.00000 0.00161 0.00163 1.87677 A40 1.91811 0.00008 0.00000 0.00406 0.00390 1.92201 A41 1.90366 -0.00004 0.00000 -0.00337 -0.00312 1.90054 A42 1.85814 0.00000 0.00000 -0.00165 -0.00167 1.85647 A43 1.27419 -0.00006 0.00000 0.00042 0.00031 1.27450 A44 1.90277 0.00005 0.00000 0.00135 0.00127 1.90404 A45 2.35026 0.00016 0.00000 0.00139 0.00143 2.35169 A46 2.65813 -0.00011 0.00000 -0.00143 -0.00141 2.65672 A47 2.03000 -0.00021 0.00000 -0.00268 -0.00264 2.02736 A48 1.27505 -0.00017 0.00000 -0.00200 -0.00211 1.27295 A49 1.90388 -0.00008 0.00000 -0.00306 -0.00313 1.90075 A50 2.35020 0.00016 0.00000 0.00718 0.00724 2.35744 A51 2.65790 0.00001 0.00000 -0.00520 -0.00515 2.65275 A52 2.02910 -0.00008 0.00000 -0.00412 -0.00411 2.02500 D1 -1.15408 0.00000 0.00000 0.01492 0.01566 -1.13842 D2 -2.95590 0.00001 0.00000 0.01334 0.01361 -2.94229 D3 0.58678 0.00001 0.00000 -0.00212 -0.00206 0.58472 D4 1.81873 -0.00003 0.00000 0.01353 0.01400 1.83274 D5 0.01691 -0.00002 0.00000 0.01195 0.01196 0.02887 D6 -2.72359 -0.00002 0.00000 -0.00351 -0.00372 -2.72731 D7 -0.00366 0.00001 0.00000 0.01244 0.01245 0.00880 D8 2.97068 0.00000 0.00000 0.00983 0.00958 2.98026 D9 -2.97709 0.00004 0.00000 0.01332 0.01359 -2.96350 D10 -0.00276 0.00003 0.00000 0.01071 0.01072 0.00796 D11 -3.03451 -0.00003 0.00000 -0.08187 -0.08194 -3.11645 D12 1.02058 -0.00004 0.00000 -0.07705 -0.07687 0.94371 D13 -0.92738 -0.00013 0.00000 -0.07018 -0.07023 -0.99760 D14 -0.91227 0.00001 0.00000 -0.07427 -0.07437 -0.98664 D15 -3.14038 -0.00001 0.00000 -0.06946 -0.06930 3.07351 D16 1.19485 -0.00010 0.00000 -0.06259 -0.06266 1.13220 D17 1.13775 -0.00011 0.00000 -0.08090 -0.08082 1.05693 D18 -1.09035 -0.00013 0.00000 -0.07608 -0.07575 -1.16610 D19 -3.03831 -0.00022 0.00000 -0.06922 -0.06911 -3.10741 D20 -0.55547 0.00007 0.00000 -0.01592 -0.01601 -0.57148 D21 -2.71496 0.00001 0.00000 -0.02061 -0.02044 -2.73540 D22 1.55160 0.00004 0.00000 -0.01947 -0.01932 1.53228 D23 1.20066 0.00004 0.00000 -0.01538 -0.01607 1.18459 D24 -0.95883 -0.00002 0.00000 -0.02008 -0.02050 -0.97933 D25 -2.97545 0.00001 0.00000 -0.01894 -0.01939 -2.99484 D26 2.97290 0.00003 0.00000 -0.03250 -0.03273 2.94017 D27 0.81341 -0.00003 0.00000 -0.03719 -0.03716 0.77625 D28 -1.20321 0.00000 0.00000 -0.03606 -0.03605 -1.23925 D29 1.14723 0.00002 0.00000 0.01253 0.01177 1.15900 D30 -1.82631 0.00003 0.00000 0.01511 0.01462 -1.81168 D31 2.94979 0.00003 0.00000 0.02038 0.02018 2.96997 D32 -0.02375 0.00003 0.00000 0.02296 0.02303 -0.00071 D33 -0.58589 0.00004 0.00000 -0.00138 -0.00146 -0.58734 D34 2.72377 0.00004 0.00000 0.00121 0.00139 2.72516 D35 -0.98806 -0.00001 0.00000 -0.07412 -0.07432 -1.06238 D36 3.06907 -0.00011 0.00000 -0.06498 -0.06497 3.00410 D37 0.95931 0.00002 0.00000 -0.06444 -0.06441 0.89490 D38 -3.11102 -0.00001 0.00000 -0.07906 -0.07921 3.09296 D39 0.94611 -0.00011 0.00000 -0.06991 -0.06986 0.87625 D40 -1.16365 0.00001 0.00000 -0.06937 -0.06930 -1.23295 D41 1.12153 0.00005 0.00000 -0.07164 -0.07195 1.04958 D42 -1.10453 -0.00005 0.00000 -0.06249 -0.06260 -1.16712 D43 3.06890 0.00008 0.00000 -0.06195 -0.06204 3.00686 D44 2.72645 0.00001 0.00000 -0.01464 -0.01483 2.71161 D45 -1.54073 0.00002 0.00000 -0.01307 -0.01324 -1.55397 D46 0.56628 -0.00001 0.00000 -0.01731 -0.01724 0.54904 D47 0.97273 -0.00004 0.00000 -0.01685 -0.01654 0.95619 D48 2.98874 -0.00004 0.00000 -0.01528 -0.01494 2.97380 D49 -1.18744 -0.00006 0.00000 -0.01952 -0.01894 -1.20638 D50 -0.79554 0.00002 0.00000 -0.03230 -0.03225 -0.82779 D51 1.22047 0.00003 0.00000 -0.03073 -0.03065 1.18982 D52 -2.95570 0.00000 0.00000 -0.03498 -0.03465 -2.99036 D53 -0.01819 -0.00005 0.00000 0.08430 0.08422 0.06603 D54 1.74529 0.00011 0.00000 0.08702 0.08648 1.83177 D55 -1.87943 0.00010 0.00000 0.05052 0.05017 -1.82926 D56 -1.79482 0.00002 0.00000 0.08809 0.08837 -1.70645 D57 -0.03135 0.00018 0.00000 0.09081 0.09064 0.05929 D58 2.62712 0.00017 0.00000 0.05431 0.05433 2.68145 D59 1.85216 -0.00013 0.00000 0.05374 0.05402 1.90618 D60 -2.66755 0.00003 0.00000 0.05646 0.05629 -2.61126 D61 -0.00908 0.00002 0.00000 0.01997 0.01998 0.01090 D62 1.96373 -0.00003 0.00000 -0.02740 -0.02852 1.93521 D63 1.95892 0.00004 0.00000 -0.03031 -0.03095 1.92796 D64 -1.18412 -0.00005 0.00000 -0.02948 -0.03034 -1.21446 D65 -2.66454 -0.00019 0.00000 -0.03913 -0.03954 -2.70408 D66 -2.66936 -0.00012 0.00000 -0.04205 -0.04197 -2.71133 D67 0.47079 -0.00021 0.00000 -0.04121 -0.04136 0.42943 D68 0.00593 -0.00001 0.00000 -0.01304 -0.01306 -0.00713 D69 0.00112 0.00006 0.00000 -0.01596 -0.01549 -0.01438 D70 3.14127 -0.00003 0.00000 -0.01513 -0.01488 3.12639 D71 -1.94803 0.00005 0.00000 -0.02984 -0.02872 -1.97675 D72 -1.93972 -0.00003 0.00000 -0.03458 -0.03395 -1.97367 D73 1.22229 -0.00004 0.00000 -0.03891 -0.03808 1.18422 D74 0.00595 -0.00001 0.00000 -0.01311 -0.01304 -0.00710 D75 0.01425 -0.00009 0.00000 -0.01785 -0.01827 -0.00402 D76 -3.10692 -0.00010 0.00000 -0.02217 -0.02240 -3.12932 D77 2.69612 0.00003 0.00000 -0.04969 -0.04951 2.64661 D78 2.70442 -0.00005 0.00000 -0.05443 -0.05473 2.64969 D79 -0.41675 -0.00006 0.00000 -0.05875 -0.05886 -0.47561 D80 -0.00768 -0.00001 0.00000 0.02396 0.02393 0.01625 D81 2.15364 -0.00003 0.00000 0.02636 0.02619 2.17983 D82 -2.09863 -0.00001 0.00000 0.02473 0.02459 -2.07405 D83 -2.17013 0.00001 0.00000 0.02484 0.02498 -2.14515 D84 -0.00881 -0.00001 0.00000 0.02724 0.02724 0.01843 D85 2.02210 0.00002 0.00000 0.02561 0.02564 2.04774 D86 2.08354 -0.00002 0.00000 0.01932 0.01943 2.10297 D87 -2.03833 -0.00005 0.00000 0.02172 0.02169 -2.01664 D88 -0.00742 -0.00002 0.00000 0.02009 0.02009 0.01267 D89 -0.00561 0.00001 0.00000 0.01235 0.01235 0.00674 D90 -3.13763 0.00004 0.00000 0.01537 0.01493 -3.12271 D91 3.09201 0.00016 0.00000 0.02641 0.02679 3.11881 D92 -0.04001 0.00019 0.00000 0.02943 0.02937 -0.01063 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.225170 0.001800 NO RMS Displacement 0.047733 0.001200 NO Predicted change in Energy=-9.826443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201051 0.223559 -0.814875 2 6 0 -2.135199 -0.125226 0.008558 3 6 0 -2.705261 2.510396 -0.311074 4 6 0 -3.497662 1.581217 -0.974788 5 1 0 -3.693212 -0.528974 -1.449830 6 1 0 -4.229706 1.904172 -1.730548 7 6 0 -0.553582 0.767633 -1.198651 8 1 0 0.177538 0.403458 -0.473643 9 6 0 -0.900950 2.114894 -1.412052 10 1 0 -0.444702 2.975613 -0.914767 11 1 0 -2.802894 3.585056 -0.537347 12 1 0 -1.751907 -1.158852 0.014339 13 6 0 -2.129306 2.178706 1.029792 14 1 0 -1.205967 2.789550 1.212609 15 1 0 -2.882218 2.493681 1.805452 16 6 0 -1.822302 0.698487 1.210257 17 1 0 -0.747860 0.559944 1.503423 18 1 0 -2.438362 0.299789 2.064642 19 6 0 -1.377257 2.219870 -2.817291 20 6 0 -0.799410 0.044034 -2.471765 21 8 0 -1.305759 0.952694 -3.423154 22 8 0 -0.663591 -1.106489 -2.850533 23 8 0 -1.781740 3.130574 -3.521218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391306 0.000000 3 C 2.393585 2.715444 0.000000 4 C 1.398852 2.394832 1.389888 0.000000 5 H 1.100770 2.171937 3.392725 2.171822 0.000000 6 H 2.172798 3.395571 2.169412 1.100619 2.507355 7 C 2.729907 2.180839 2.907703 3.062619 3.406105 8 H 3.400539 2.420904 3.574374 3.891704 4.099400 9 C 3.037142 2.925686 2.150375 2.686805 3.845541 10 H 3.896312 3.650413 2.385581 3.356860 4.808455 11 H 3.396354 3.809202 1.102554 2.165509 4.307033 12 H 2.167642 1.102420 3.805018 3.396176 2.511813 13 C 2.893793 2.520130 1.496550 2.499546 3.990721 14 H 3.830844 3.287724 2.155787 3.390669 4.928242 15 H 3.481555 3.262750 2.123976 2.990166 4.515641 16 C 2.495529 1.490130 2.525287 2.891446 3.476064 17 H 3.392021 2.151462 3.305764 3.840043 4.310747 18 H 2.979786 2.121326 3.256078 3.464434 3.822696 19 C 3.364692 3.749583 2.851162 2.880766 3.845743 20 C 2.923250 2.822229 3.792597 3.447381 3.121983 21 O 3.305584 3.691413 3.751011 3.345740 3.433552 22 O 3.514488 3.361979 4.868174 4.332913 3.387343 23 O 4.217757 4.815027 3.397431 3.439361 4.619162 6 7 8 9 10 6 H 0.000000 7 C 3.884395 0.000000 8 H 4.822422 1.092153 0.000000 9 C 3.350590 1.407593 2.229970 0.000000 10 H 4.017430 2.228817 2.682864 1.093752 0.000000 11 H 2.506968 3.665324 4.360000 2.558100 2.464739 12 H 4.308856 2.572678 2.530158 3.670986 4.434617 13 C 3.479443 3.072456 3.276179 2.734142 2.693373 14 H 4.311503 3.213710 3.232796 2.727094 2.267129 15 H 3.829692 4.174497 4.350335 3.797530 3.684201 16 C 3.987180 2.723466 2.630954 3.119552 3.405703 17 H 4.938498 2.716998 2.188524 3.307764 3.431473 18 H 4.492930 3.797414 3.646446 4.212558 4.473432 19 C 3.068736 2.325388 3.348049 1.487476 2.249535 20 C 3.971957 1.484872 2.253022 2.328468 3.338296 21 O 3.509941 2.355511 3.346857 2.357776 3.335510 22 O 4.799543 2.500629 2.938885 3.535940 4.523125 23 O 3.271559 3.533579 4.534716 2.501195 2.933474 11 12 13 14 15 11 H 0.000000 12 H 4.890153 0.000000 13 C 2.210762 3.508969 0.000000 14 H 2.499070 4.162185 1.122099 0.000000 15 H 2.585750 4.222166 1.125938 1.802448 0.000000 16 C 3.513966 2.210177 1.522454 2.180004 2.168041 17 H 4.187984 2.485908 2.180162 2.294685 2.895867 18 H 4.206686 2.608178 2.167201 2.905799 2.253297 19 C 3.015679 4.424281 3.920117 4.073570 4.869255 20 C 4.504970 2.921455 4.311188 4.612782 5.351023 21 O 4.183135 4.058822 4.691488 4.987414 5.674345 22 O 5.651375 3.065072 5.291289 5.655299 6.289811 23 O 3.186345 5.558798 4.662461 4.780892 5.476322 16 17 18 19 20 16 C 0.000000 17 H 1.122304 0.000000 18 H 1.126261 1.800123 0.000000 19 C 4.328258 4.671195 5.352189 0.000000 20 C 3.877099 4.008857 4.830171 2.277622 0.000000 21 O 4.669040 4.973596 5.641363 1.406384 1.409679 22 O 4.592446 4.662727 5.411688 3.402218 1.218857 23 O 5.320107 5.737949 6.296533 1.220041 3.404857 21 22 23 21 O 0.000000 22 O 2.231705 0.000000 23 O 2.231442 4.433145 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 0.838178 -0.620797 1.470326 2 6 0 1.278372 -1.346047 0.367614 3 6 0 1.333214 1.365332 0.229567 4 6 0 0.871820 0.775915 1.400674 5 1 0 0.327098 -1.121032 2.307139 6 1 0 0.394446 1.382453 2.185268 7 6 0 -0.279065 -0.707450 -1.018980 8 1 0 0.166369 -1.348532 -1.782786 9 6 0 -0.281905 0.700129 -1.024629 10 1 0 0.116639 1.333580 -1.822247 11 1 0 1.223994 2.451499 0.074846 12 1 0 1.095355 -2.431461 0.306699 13 6 0 2.413404 0.701421 -0.565463 14 1 0 2.355248 1.026086 -1.637991 15 1 0 3.399049 1.074687 -0.169340 16 6 0 2.387442 -0.818185 -0.476077 17 1 0 2.335500 -1.264625 -1.504454 18 1 0 3.356020 -1.173530 -0.024358 19 6 0 -1.469360 1.131952 -0.239730 20 6 0 -1.468966 -1.145660 -0.246353 21 8 0 -2.158006 -0.006273 0.216481 22 8 0 -1.952366 -2.222733 0.056718 23 8 0 -1.953193 2.210408 0.062492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587889 0.8561194 0.6503238 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 468.5595370671 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) = -0.512792406869E-01 A.U. after 15 cycles Convg = 0.3583D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213863 -0.000080588 -0.000231245 2 6 0.000391131 -0.000113561 0.000554225 3 6 0.001697330 0.001443169 0.005812357 4 6 -0.001182325 -0.002261541 -0.001153236 5 1 0.000083181 0.000004629 0.000119296 6 1 -0.000083055 -0.000096948 -0.000160108 7 6 0.000282981 0.000654445 0.001571028 8 1 0.000070701 -0.000840989 -0.000198851 9 6 0.003024697 0.000582276 0.002352041 10 1 -0.000740414 0.000389002 0.000154857 11 1 0.000155881 -0.000208284 -0.000517985 12 1 -0.000368850 0.000023327 -0.000205140 13 6 -0.001379779 0.000673542 -0.003654901 14 1 -0.000016880 -0.000158059 -0.000201691 15 1 0.000139287 0.000236384 -0.000121714 16 6 -0.000318777 0.000251970 0.000255777 17 1 0.000025017 0.000232499 0.000165508 18 1 -0.000001545 -0.000332384 -0.000058046 19 6 -0.000361086 0.001405569 -0.001414714 20 6 -0.001603432 0.001447476 0.000114843 21 8 -0.000225574 -0.000921572 -0.001406920 22 8 0.000891495 -0.003841080 -0.000958567 23 8 -0.000693848 0.001510720 -0.000816813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005812357 RMS 0.001291448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004022952 RMS 0.000613752 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 27 28 30 33 34 37 38 39 40 45 46 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09090 0.00133 0.00336 0.00600 0.00860 Eigenvalues --- 0.01058 0.01466 0.01651 0.01682 0.02060 Eigenvalues --- 0.02281 0.02593 0.02712 0.02852 0.03289 Eigenvalues --- 0.03511 0.03641 0.03700 0.03881 0.04205 Eigenvalues --- 0.04435 0.04699 0.05059 0.05504 0.05864 Eigenvalues --- 0.06160 0.06501 0.07070 0.07426 0.07600 Eigenvalues --- 0.07711 0.08365 0.09246 0.09463 0.09639 Eigenvalues --- 0.10543 0.12163 0.14850 0.17053 0.22838 Eigenvalues --- 0.28441 0.28915 0.32587 0.34065 0.35606 Eigenvalues --- 0.36650 0.38030 0.39714 0.39853 0.39876 Eigenvalues --- 0.40051 0.40213 0.40233 0.40637 0.42772 Eigenvalues --- 0.44432 0.45604 0.46929 0.51368 0.57945 Eigenvalues --- 0.61743 1.11110 1.15093 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.62785 0.60692 -0.17111 -0.13322 0.12703 D54 R1 D60 D56 D58 1 -0.10850 -0.10833 -0.09302 0.08650 0.08525 RFO step: Lambda0=1.595123407D-07 Lambda=-4.10975410D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02904498 RMS(Int)= 0.00039625 Iteration 2 RMS(Cart)= 0.00049428 RMS(Int)= 0.00012855 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62919 -0.00034 0.00000 0.00255 0.00253 2.63172 R2 2.64345 -0.00054 0.00000 -0.00235 -0.00236 2.64109 R3 2.08015 -0.00011 0.00000 -0.00027 -0.00027 2.07988 R4 4.12119 0.00021 0.00000 -0.02833 -0.02836 4.09283 R5 2.08327 -0.00015 0.00000 -0.00022 -0.00022 2.08305 R6 2.81594 0.00012 0.00000 0.00058 0.00064 2.81658 R7 2.62651 0.00257 0.00000 0.00542 0.00544 2.63195 R8 4.06362 0.00062 0.00000 0.02419 0.02417 4.08779 R9 2.08353 -0.00011 0.00000 -0.00049 -0.00049 2.08303 R10 2.82807 -0.00359 0.00000 -0.01152 -0.01149 2.81658 R11 2.07987 0.00014 0.00000 -0.00003 -0.00003 2.07984 R12 2.06387 0.00020 0.00000 0.00120 0.00120 2.06507 R13 2.65997 0.00049 0.00000 0.00151 0.00140 2.66137 R14 2.80600 0.00207 0.00000 0.00777 0.00776 2.81376 R15 2.06689 0.00007 0.00000 -0.00143 -0.00143 2.06546 R16 2.81092 0.00273 0.00000 0.00340 0.00340 2.81433 R17 2.12046 -0.00013 0.00000 0.00065 0.00065 2.12111 R18 2.12771 -0.00011 0.00000 0.00031 0.00031 2.12803 R19 2.87702 0.00054 0.00000 0.00096 0.00106 2.87808 R20 2.12085 0.00004 0.00000 0.00009 0.00009 2.12093 R21 2.12832 0.00007 0.00000 -0.00019 -0.00019 2.12814 R22 4.30408 0.00139 0.00000 0.00300 0.00299 4.30707 R23 2.65768 0.00156 0.00000 0.00423 0.00424 2.66192 R24 2.30554 0.00183 0.00000 0.00085 0.00085 2.30639 R25 2.66391 0.00093 0.00000 -0.00118 -0.00116 2.66275 R26 2.30331 0.00402 0.00000 0.00310 0.00310 2.30640 A1 2.06395 0.00011 0.00000 -0.00009 -0.00013 2.06382 A2 2.10892 -0.00016 0.00000 -0.00166 -0.00164 2.10729 A3 2.09759 0.00006 0.00000 0.00200 0.00200 2.09959 A4 1.69646 0.00023 0.00000 -0.00696 -0.00706 1.68940 A5 2.09960 -0.00043 0.00000 -0.00565 -0.00567 2.09393 A6 2.09390 -0.00012 0.00000 -0.00131 -0.00127 2.09263 A7 1.70582 -0.00001 0.00000 0.00440 0.00458 1.71040 A8 1.63866 -0.00017 0.00000 0.01442 0.01424 1.65290 A9 2.02756 0.00054 0.00000 0.00278 0.00272 2.03029 A10 1.68194 -0.00010 0.00000 0.00405 0.00398 1.68592 A11 2.09801 0.00001 0.00000 -0.00353 -0.00361 2.09440 A12 2.09335 -0.00013 0.00000 0.00061 0.00064 2.09399 A13 1.71984 -0.00024 0.00000 -0.00858 -0.00832 1.71153 A14 1.66599 0.00015 0.00000 -0.00972 -0.00991 1.65607 A15 2.01971 0.00019 0.00000 0.00852 0.00849 2.02820 A16 2.06390 -0.00025 0.00000 -0.00050 -0.00050 2.06340 A17 2.09939 -0.00004 0.00000 0.00058 0.00055 2.09994 A18 2.10707 0.00028 0.00000 0.00024 0.00024 2.10731 A19 1.55230 -0.00014 0.00000 -0.00454 -0.00433 1.54798 A20 1.87215 0.00014 0.00000 0.00692 0.00639 1.87853 A21 1.72646 -0.00007 0.00000 0.01366 0.01393 1.74039 A22 2.19568 0.00014 0.00000 0.00729 0.00720 2.20288 A23 2.11472 -0.00009 0.00000 -0.01176 -0.01179 2.10293 A24 1.87086 -0.00002 0.00000 -0.00298 -0.00296 1.86790 A25 1.88124 -0.00029 0.00000 -0.00429 -0.00481 1.87643 A26 1.54328 -0.00008 0.00000 0.00010 0.00030 1.54359 A27 1.77423 0.00015 0.00000 -0.02131 -0.02107 1.75315 A28 2.19117 0.00041 0.00000 0.01092 0.01087 2.20204 A29 1.86481 -0.00016 0.00000 0.00239 0.00237 1.86718 A30 2.10315 -0.00012 0.00000 -0.00086 -0.00110 2.10204 A31 1.91985 -0.00023 0.00000 0.00104 0.00106 1.92091 A32 1.87327 -0.00032 0.00000 0.00192 0.00193 1.87520 A33 1.98155 0.00069 0.00000 0.00150 0.00144 1.98299 A34 1.86056 0.00011 0.00000 -0.00281 -0.00282 1.85774 A35 1.92200 -0.00021 0.00000 -0.00320 -0.00326 1.91874 A36 1.90199 -0.00007 0.00000 0.00142 0.00152 1.90350 A37 1.98178 -0.00029 0.00000 -0.00011 -0.00014 1.98163 A38 1.92138 0.00029 0.00000 0.00067 0.00068 1.92206 A39 1.87677 -0.00013 0.00000 -0.00180 -0.00179 1.87498 A40 1.92201 -0.00012 0.00000 -0.00285 -0.00291 1.91909 A41 1.90054 0.00033 0.00000 0.00306 0.00315 1.90369 A42 1.85647 -0.00007 0.00000 0.00120 0.00120 1.85768 A43 1.27450 -0.00001 0.00000 -0.00033 -0.00036 1.27415 A44 1.90404 0.00010 0.00000 -0.00127 -0.00129 1.90275 A45 2.35169 -0.00024 0.00000 0.00005 0.00004 2.35173 A46 2.65672 0.00026 0.00000 0.00005 0.00004 2.65676 A47 2.02736 0.00014 0.00000 0.00117 0.00119 2.02855 A48 1.27295 0.00020 0.00000 0.00105 0.00101 1.27396 A49 1.90075 0.00048 0.00000 0.00161 0.00159 1.90234 A50 2.35744 -0.00055 0.00000 -0.00476 -0.00477 2.35266 A51 2.65275 0.00036 0.00000 0.00360 0.00359 2.65635 A52 2.02500 0.00007 0.00000 0.00315 0.00315 2.02815 D1 -1.13842 -0.00005 0.00000 -0.00995 -0.00965 -1.14807 D2 -2.94229 -0.00007 0.00000 -0.00928 -0.00916 -2.95145 D3 0.58472 -0.00014 0.00000 0.00251 0.00254 0.58726 D4 1.83274 0.00000 0.00000 -0.00807 -0.00788 1.82485 D5 0.02887 -0.00002 0.00000 -0.00740 -0.00740 0.02147 D6 -2.72731 -0.00009 0.00000 0.00439 0.00430 -2.72301 D7 0.00880 -0.00006 0.00000 -0.00766 -0.00765 0.00115 D8 2.98026 -0.00006 0.00000 -0.00557 -0.00567 2.97459 D9 -2.96350 -0.00009 0.00000 -0.00915 -0.00904 -2.97255 D10 0.00796 -0.00008 0.00000 -0.00706 -0.00706 0.00090 D11 -3.11645 0.00056 0.00000 0.05576 0.05575 -3.06070 D12 0.94371 0.00043 0.00000 0.04821 0.04831 0.99202 D13 -0.99760 0.00044 0.00000 0.04406 0.04403 -0.95357 D14 -0.98664 0.00016 0.00000 0.04928 0.04924 -0.93740 D15 3.07351 0.00003 0.00000 0.04172 0.04180 3.11531 D16 1.13220 0.00004 0.00000 0.03758 0.03753 1.16972 D17 1.05693 0.00068 0.00000 0.05546 0.05550 1.11243 D18 -1.16610 0.00055 0.00000 0.04790 0.04806 -1.11804 D19 -3.10741 0.00056 0.00000 0.04376 0.04379 -3.06363 D20 -0.57148 -0.00015 0.00000 0.00503 0.00499 -0.56648 D21 -2.73540 0.00000 0.00000 0.00834 0.00841 -2.72700 D22 1.53228 -0.00001 0.00000 0.00756 0.00762 1.53990 D23 1.18459 -0.00001 0.00000 0.00532 0.00505 1.18964 D24 -0.97933 0.00014 0.00000 0.00863 0.00846 -0.97087 D25 -2.99484 0.00013 0.00000 0.00785 0.00767 -2.98716 D26 2.94017 -0.00003 0.00000 0.01812 0.01804 2.95822 D27 0.77625 0.00012 0.00000 0.02143 0.02145 0.79770 D28 -1.23925 0.00012 0.00000 0.02065 0.02067 -1.21859 D29 1.15900 0.00011 0.00000 -0.00598 -0.00629 1.15271 D30 -1.81168 0.00013 0.00000 -0.00811 -0.00832 -1.82000 D31 2.96997 -0.00024 0.00000 -0.01452 -0.01459 2.95538 D32 -0.00071 -0.00021 0.00000 -0.01665 -0.01661 -0.01732 D33 -0.58734 0.00002 0.00000 0.00285 0.00281 -0.58454 D34 2.72516 0.00005 0.00000 0.00071 0.00078 2.72594 D35 -1.06238 0.00029 0.00000 0.04638 0.04625 -1.01613 D36 3.00410 -0.00005 0.00000 0.03554 0.03551 3.03961 D37 0.89490 0.00008 0.00000 0.03834 0.03835 0.93325 D38 3.09296 0.00036 0.00000 0.05097 0.05089 -3.13934 D39 0.87625 0.00001 0.00000 0.04013 0.04015 0.91640 D40 -1.23295 0.00014 0.00000 0.04293 0.04299 -1.18996 D41 1.04958 0.00017 0.00000 0.04591 0.04574 1.09532 D42 -1.16712 -0.00018 0.00000 0.03506 0.03500 -1.13213 D43 3.00686 -0.00005 0.00000 0.03787 0.03784 3.04470 D44 2.71161 -0.00011 0.00000 0.00294 0.00286 2.71447 D45 -1.55397 -0.00028 0.00000 0.00121 0.00114 -1.55283 D46 0.54904 -0.00016 0.00000 0.00525 0.00527 0.55432 D47 0.95619 -0.00005 0.00000 0.00393 0.00405 0.96024 D48 2.97380 -0.00023 0.00000 0.00220 0.00233 2.97613 D49 -1.20638 -0.00010 0.00000 0.00624 0.00647 -1.19991 D50 -0.82779 0.00010 0.00000 0.01688 0.01691 -0.81087 D51 1.18982 -0.00007 0.00000 0.01515 0.01519 1.20501 D52 -2.99036 0.00005 0.00000 0.01919 0.01933 -2.97103 D53 0.06603 0.00000 0.00000 -0.05259 -0.05261 0.01342 D54 1.83177 -0.00013 0.00000 -0.05074 -0.05098 1.78079 D55 -1.82926 0.00003 0.00000 -0.02765 -0.02777 -1.85702 D56 -1.70645 0.00001 0.00000 -0.05552 -0.05543 -1.76188 D57 0.05929 -0.00013 0.00000 -0.05367 -0.05380 0.00549 D58 2.68145 0.00003 0.00000 -0.03058 -0.03059 2.65086 D59 1.90618 -0.00003 0.00000 -0.03564 -0.03555 1.87064 D60 -2.61126 -0.00017 0.00000 -0.03379 -0.03391 -2.64518 D61 0.01090 -0.00001 0.00000 -0.01070 -0.01070 0.00020 D62 1.93521 0.00012 0.00000 0.01902 0.01858 1.95379 D63 1.92796 0.00024 0.00000 0.01876 0.01850 1.94646 D64 -1.21446 0.00008 0.00000 0.00953 0.00927 -1.20519 D65 -2.70408 -0.00011 0.00000 0.01971 0.01951 -2.68457 D66 -2.71133 0.00001 0.00000 0.01945 0.01942 -2.69190 D67 0.42943 -0.00015 0.00000 0.01022 0.01019 0.43963 D68 -0.00713 0.00000 0.00000 0.00700 0.00700 -0.00013 D69 -0.01438 0.00012 0.00000 0.00674 0.00692 -0.00746 D70 3.12639 -0.00004 0.00000 -0.00249 -0.00231 3.12407 D71 -1.97675 0.00031 0.00000 0.01969 0.02010 -1.95665 D72 -1.97367 0.00019 0.00000 0.02405 0.02428 -1.94939 D73 1.18422 0.00020 0.00000 0.02788 0.02822 1.21243 D74 -0.00710 0.00000 0.00000 0.00695 0.00697 -0.00013 D75 -0.00402 -0.00012 0.00000 0.01131 0.01115 0.00713 D76 -3.12932 -0.00011 0.00000 0.01515 0.01509 -3.11423 D77 2.64661 0.00034 0.00000 0.03279 0.03279 2.67940 D78 2.64969 0.00022 0.00000 0.03715 0.03697 2.68666 D79 -0.47561 0.00024 0.00000 0.04099 0.04091 -0.43470 D80 0.01625 0.00001 0.00000 -0.00828 -0.00829 0.00796 D81 2.17983 0.00008 0.00000 -0.00968 -0.00974 2.17009 D82 -2.07405 0.00012 0.00000 -0.00806 -0.00812 -2.08217 D83 -2.14515 -0.00003 0.00000 -0.00828 -0.00822 -2.15337 D84 0.01843 0.00005 0.00000 -0.00968 -0.00968 0.00876 D85 2.04774 0.00009 0.00000 -0.00806 -0.00806 2.03969 D86 2.10297 0.00000 0.00000 -0.00390 -0.00385 2.09911 D87 -2.01664 0.00008 0.00000 -0.00530 -0.00530 -2.02194 D88 0.01267 0.00012 0.00000 -0.00368 -0.00368 0.00899 D89 0.00674 0.00000 0.00000 -0.00661 -0.00661 0.00012 D90 -3.12271 0.00007 0.00000 0.00779 0.00770 -3.11501 D91 3.11881 0.00014 0.00000 -0.01911 -0.01900 3.09981 D92 -0.01063 0.00021 0.00000 -0.00470 -0.00469 -0.01532 Item Value Threshold Converged? Maximum Force 0.004023 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.129491 0.001800 NO RMS Displacement 0.029067 0.001200 NO Predicted change in Energy=-2.194557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.187622 0.204723 -0.805144 2 6 0 -2.118195 -0.124796 0.023833 3 6 0 -2.714828 2.501722 -0.320903 4 6 0 -3.495302 1.556500 -0.982129 5 1 0 -3.672925 -0.561458 -1.428702 6 1 0 -4.225646 1.864719 -1.745629 7 6 0 -0.562740 0.746389 -1.205972 8 1 0 0.177622 0.347916 -0.507928 9 6 0 -0.880211 2.105225 -1.396195 10 1 0 -0.426922 2.952555 -0.875432 11 1 0 -2.813187 3.570564 -0.571804 12 1 0 -1.736018 -1.158508 0.045063 13 6 0 -2.145414 2.190263 1.020834 14 1 0 -1.230928 2.814412 1.205302 15 1 0 -2.905315 2.502918 1.790838 16 6 0 -1.816256 0.716205 1.216748 17 1 0 -0.738783 0.599818 1.508592 18 1 0 -2.424157 0.314349 2.075355 19 6 0 -1.354007 2.248713 -2.800785 20 6 0 -0.839804 0.049783 -2.492452 21 8 0 -1.324460 0.986975 -3.426391 22 8 0 -0.732115 -1.099599 -2.888605 23 8 0 -1.725149 3.184399 -3.490959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392645 0.000000 3 C 2.394625 2.715402 0.000000 4 C 1.397603 2.394815 1.392769 0.000000 5 H 1.100626 2.172031 3.395326 2.171802 0.000000 6 H 2.172002 3.395661 2.172139 1.100606 2.508441 7 C 2.709994 2.165830 2.914794 3.050624 3.381320 8 H 3.381377 2.403539 3.611111 3.895628 4.062204 9 C 3.047194 2.919259 2.163165 2.703933 3.861542 10 H 3.895765 3.624799 2.396928 3.372731 4.815696 11 H 3.394633 3.807030 1.102292 2.165664 4.306626 12 H 2.165272 1.102303 3.806479 3.394330 2.506005 13 C 2.891844 2.520763 1.490469 2.497141 3.988168 14 H 3.831582 3.289689 2.151520 3.390368 4.929283 15 H 3.478580 3.262935 2.120316 2.988836 4.510550 16 C 2.496058 1.490468 2.521879 2.891428 3.475349 17 H 3.392092 2.152290 3.296824 3.836318 4.311085 18 H 2.981974 2.120190 3.257475 3.469655 3.821633 19 C 3.394499 3.767757 2.840011 2.893408 3.893205 20 C 2.895387 2.827799 3.774035 3.406309 3.087354 21 O 3.309717 3.710807 3.724464 3.318332 3.450172 22 O 3.474418 3.369533 4.847036 4.280738 3.327052 23 O 4.269766 4.843451 3.390393 3.475302 4.698742 6 7 8 9 10 6 H 0.000000 7 C 3.867657 0.000000 8 H 4.818855 1.092786 0.000000 9 C 3.372222 1.408335 2.235210 0.000000 10 H 4.046101 2.234921 2.699014 1.092993 0.000000 11 H 2.506554 3.666421 4.397099 2.561882 2.483623 12 H 4.306359 2.563260 2.497424 3.669002 4.411562 13 C 3.476587 3.090031 3.335844 2.729469 2.670230 14 H 4.310250 3.246142 3.317043 2.719143 2.234941 15 H 3.828469 4.189740 4.408272 3.796892 3.667915 16 C 3.987471 2.727963 2.661896 3.103711 3.362845 17 H 4.934384 2.724212 2.229261 3.274758 3.363956 18 H 4.499881 3.797189 3.666570 4.200317 4.433534 19 C 3.083361 2.329487 3.349046 1.489277 2.249859 20 C 3.913524 1.488978 2.249971 2.329861 3.348329 21 O 3.465873 2.359737 3.343960 2.359986 3.343123 22 O 4.722112 2.503520 2.930962 3.538377 4.534971 23 O 3.322682 3.537832 4.534826 2.503313 2.929186 11 12 13 14 15 11 H 0.000000 12 H 4.889268 0.000000 13 C 2.210802 3.511980 0.000000 14 H 2.496681 4.169576 1.122442 0.000000 15 H 2.594308 4.221495 1.126103 1.800959 0.000000 16 C 3.512856 2.212201 1.523015 2.178351 2.169786 17 H 4.178102 2.495617 2.178540 2.288803 2.897467 18 H 4.214467 2.600948 2.169969 2.903636 2.258825 19 C 2.974030 4.455776 3.903141 4.047703 4.853265 20 C 4.469791 2.949940 4.316185 4.633523 5.350774 21 O 4.127943 4.101642 4.679709 4.980046 5.658327 22 O 5.613274 3.101241 5.301350 5.685804 6.292703 23 O 3.139175 5.600394 4.639095 4.736667 5.454777 16 17 18 19 20 16 C 0.000000 17 H 1.122349 0.000000 18 H 1.126161 1.800889 0.000000 19 C 4.324676 4.654899 5.353852 0.000000 20 C 3.893037 4.039937 4.842007 2.279203 0.000000 21 O 4.676956 4.984673 5.650749 1.408630 1.409064 22 O 4.618054 4.714170 5.431681 3.406707 1.220497 23 O 5.316276 5.713886 6.301560 1.220490 3.406856 21 22 23 21 O 0.000000 22 O 2.234698 0.000000 23 O 2.234590 4.438647 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 0.847406 -0.686541 1.440260 2 6 0 1.302693 -1.353776 0.305813 3 6 0 1.309084 1.361564 0.288587 4 6 0 0.851293 0.711031 1.431846 5 1 0 0.349374 -1.235525 2.253868 6 1 0 0.357192 1.272860 2.239029 7 6 0 -0.275821 -0.701463 -1.025954 8 1 0 0.147434 -1.344120 -1.801860 9 6 0 -0.281242 0.706859 -1.023474 10 1 0 0.133118 1.354856 -1.800030 11 1 0 1.163620 2.448546 0.177416 12 1 0 1.147595 -2.440607 0.206752 13 6 0 2.401857 0.757100 -0.525025 14 1 0 2.346021 1.129899 -1.582276 15 1 0 3.379137 1.129089 -0.107106 16 6 0 2.402274 -0.765848 -0.510740 17 1 0 2.355886 -1.158784 -1.561034 18 1 0 3.375916 -1.129535 -0.077160 19 6 0 -1.472328 1.135863 -0.239116 20 6 0 -1.463207 -1.143317 -0.243692 21 8 0 -2.154138 -0.007136 0.222322 22 8 0 -1.942428 -2.225448 0.054556 23 8 0 -1.964353 2.213144 0.055795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578207 0.8568715 0.6502409 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 468.5343723152 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) = -0.514977622306E-01 A.U. after 15 cycles Convg = 0.2559D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120183 -0.000182605 0.000079505 2 6 -0.000304943 0.000035459 0.000122330 3 6 -0.000487746 -0.000177883 -0.000020318 4 6 0.000111463 0.000249869 0.000185632 5 1 0.000037265 -0.000000352 -0.000052355 6 1 0.000014903 -0.000006812 -0.000028136 7 6 0.000153689 0.000419053 -0.000405455 8 1 -0.000101534 0.000014748 0.000145501 9 6 0.000578986 -0.000478558 0.000190400 10 1 -0.000064422 -0.000015189 0.000084099 11 1 -0.000004817 0.000026606 -0.000055917 12 1 0.000039311 0.000009804 0.000063032 13 6 0.000068081 0.000005235 0.000043479 14 1 0.000015730 0.000008066 0.000002167 15 1 -0.000004418 0.000005803 0.000017334 16 6 -0.000070896 0.000022044 -0.000099467 17 1 0.000018429 0.000000257 -0.000014436 18 1 0.000014569 -0.000001074 0.000010558 19 6 0.000546941 0.000155595 -0.000104265 20 6 -0.000217209 0.000127167 0.000020853 21 8 -0.000081032 -0.000144738 -0.000212293 22 8 0.000024446 -0.000142302 -0.000007633 23 8 -0.000406979 0.000069807 0.000035385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578986 RMS 0.000180630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380800 RMS 0.000067010 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08884 0.00036 0.00379 0.00683 0.00820 Eigenvalues --- 0.01062 0.01487 0.01651 0.01772 0.02072 Eigenvalues --- 0.02270 0.02610 0.02714 0.02906 0.03312 Eigenvalues --- 0.03501 0.03623 0.03680 0.03848 0.04193 Eigenvalues --- 0.04419 0.04708 0.05011 0.05444 0.05792 Eigenvalues --- 0.06173 0.06469 0.07059 0.07419 0.07594 Eigenvalues --- 0.07795 0.08354 0.09251 0.09463 0.09642 Eigenvalues --- 0.10569 0.12163 0.14843 0.17068 0.22802 Eigenvalues --- 0.28473 0.28968 0.32616 0.34084 0.35617 Eigenvalues --- 0.36640 0.37979 0.39710 0.39850 0.39885 Eigenvalues --- 0.40051 0.40212 0.40233 0.40638 0.42735 Eigenvalues --- 0.44438 0.45597 0.46907 0.51421 0.57895 Eigenvalues --- 0.61693 1.11120 1.15078 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.61846 0.61139 -0.17104 -0.13078 0.12530 D54 R1 D60 D56 D58 1 -0.10938 -0.10715 -0.09628 0.08762 0.08633 RFO step: Lambda0=3.080413923D-06 Lambda=-2.51709236D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02291806 RMS(Int)= 0.00023753 Iteration 2 RMS(Cart)= 0.00031276 RMS(Int)= 0.00006868 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63172 -0.00016 0.00000 0.00075 0.00077 2.63249 R2 2.64109 0.00010 0.00000 -0.00014 -0.00005 2.64103 R3 2.07988 0.00001 0.00000 0.00006 0.00006 2.07994 R4 4.09283 0.00024 0.00000 -0.01860 -0.01862 4.07421 R5 2.08305 0.00001 0.00000 0.00067 0.00067 2.08372 R6 2.81658 -0.00008 0.00000 0.00043 0.00046 2.81704 R7 2.63195 -0.00024 0.00000 -0.00076 -0.00071 2.63125 R8 4.08779 0.00030 0.00000 -0.00303 -0.00306 4.08473 R9 2.08303 0.00004 0.00000 0.00012 0.00012 2.08315 R10 2.81658 0.00003 0.00000 0.00411 0.00409 2.82067 R11 2.07984 0.00001 0.00000 0.00007 0.00007 2.07991 R12 2.06507 0.00002 0.00000 0.00055 0.00055 2.06562 R13 2.66137 -0.00038 0.00000 0.00087 0.00075 2.66212 R14 2.81376 0.00013 0.00000 -0.00005 -0.00005 2.81371 R15 2.06546 0.00000 0.00000 -0.00029 -0.00029 2.06517 R16 2.81433 0.00017 0.00000 -0.00268 -0.00270 2.81163 R17 2.12111 0.00002 0.00000 -0.00031 -0.00031 2.12079 R18 2.12803 0.00002 0.00000 -0.00002 -0.00002 2.12801 R19 2.87808 -0.00007 0.00000 -0.00085 -0.00085 2.87724 R20 2.12093 0.00001 0.00000 0.00051 0.00051 2.12144 R21 2.12814 0.00000 0.00000 -0.00027 -0.00027 2.12787 R22 4.30707 -0.00008 0.00000 -0.00181 -0.00180 4.30527 R23 2.66192 0.00021 0.00000 0.00024 0.00026 2.66218 R24 2.30639 0.00016 0.00000 -0.00071 -0.00071 2.30568 R25 2.66275 0.00011 0.00000 -0.00112 -0.00110 2.66165 R26 2.30640 0.00014 0.00000 -0.00028 -0.00028 2.30613 A1 2.06382 -0.00003 0.00000 -0.00111 -0.00119 2.06263 A2 2.10729 0.00001 0.00000 -0.00011 -0.00007 2.10722 A3 2.09959 0.00002 0.00000 0.00067 0.00070 2.10029 A4 1.68940 -0.00003 0.00000 -0.00264 -0.00271 1.68669 A5 2.09393 0.00001 0.00000 0.00187 0.00190 2.09583 A6 2.09263 0.00003 0.00000 0.00263 0.00259 2.09522 A7 1.71040 -0.00001 0.00000 0.00387 0.00397 1.71437 A8 1.65290 0.00002 0.00000 0.00265 0.00259 1.65549 A9 2.03029 -0.00003 0.00000 -0.00596 -0.00595 2.02434 A10 1.68592 -0.00001 0.00000 0.00560 0.00554 1.69146 A11 2.09440 -0.00001 0.00000 0.00102 0.00103 2.09543 A12 2.09399 0.00004 0.00000 -0.00276 -0.00281 2.09118 A13 1.71153 0.00000 0.00000 0.00064 0.00073 1.71225 A14 1.65607 -0.00002 0.00000 -0.00261 -0.00267 1.65340 A15 2.02820 -0.00002 0.00000 0.00024 0.00028 2.02848 A16 2.06340 0.00000 0.00000 0.00035 0.00030 2.06371 A17 2.09994 -0.00001 0.00000 -0.00027 -0.00025 2.09969 A18 2.10731 0.00001 0.00000 -0.00025 -0.00022 2.10709 A19 1.54798 -0.00003 0.00000 -0.00093 -0.00091 1.54707 A20 1.87853 0.00000 0.00000 -0.00393 -0.00423 1.87431 A21 1.74039 -0.00005 0.00000 0.01421 0.01438 1.75477 A22 2.20288 -0.00006 0.00000 -0.00734 -0.00731 2.19557 A23 2.10293 0.00006 0.00000 0.00397 0.00391 2.10684 A24 1.86790 0.00004 0.00000 -0.00042 -0.00041 1.86749 A25 1.87643 0.00001 0.00000 0.00530 0.00499 1.88142 A26 1.54359 0.00001 0.00000 0.00773 0.00786 1.55145 A27 1.75315 -0.00010 0.00000 -0.01867 -0.01854 1.73461 A28 2.20204 0.00000 0.00000 -0.00084 -0.00087 2.20117 A29 1.86718 0.00004 0.00000 -0.00028 -0.00025 1.86693 A30 2.10204 -0.00001 0.00000 0.00303 0.00304 2.10508 A31 1.92091 0.00001 0.00000 0.00095 0.00102 1.92193 A32 1.87520 0.00002 0.00000 0.00035 0.00040 1.87560 A33 1.98299 -0.00004 0.00000 -0.00418 -0.00437 1.97862 A34 1.85774 -0.00001 0.00000 0.00052 0.00049 1.85823 A35 1.91874 0.00001 0.00000 0.00197 0.00201 1.92075 A36 1.90350 0.00001 0.00000 0.00062 0.00070 1.90420 A37 1.98163 0.00002 0.00000 0.00319 0.00305 1.98469 A38 1.92206 -0.00002 0.00000 -0.00346 -0.00342 1.91864 A39 1.87498 0.00001 0.00000 0.00156 0.00161 1.87659 A40 1.91909 0.00000 0.00000 -0.00054 -0.00051 1.91858 A41 1.90369 0.00000 0.00000 -0.00089 -0.00083 1.90285 A42 1.85768 0.00000 0.00000 0.00001 -0.00001 1.85766 A43 1.27415 -0.00005 0.00000 0.00089 0.00086 1.27501 A44 1.90275 0.00005 0.00000 0.00106 0.00104 1.90379 A45 2.35173 -0.00002 0.00000 0.00123 0.00124 2.35297 A46 2.65676 0.00007 0.00000 -0.00198 -0.00197 2.65479 A47 2.02855 -0.00003 0.00000 -0.00224 -0.00223 2.02632 A48 1.27396 -0.00003 0.00000 -0.00019 -0.00022 1.27374 A49 1.90234 0.00009 0.00000 0.00037 0.00035 1.90269 A50 2.35266 -0.00005 0.00000 -0.00101 -0.00102 2.35164 A51 2.65635 0.00008 0.00000 0.00145 0.00142 2.65777 A52 2.02815 -0.00004 0.00000 0.00069 0.00071 2.02885 D1 -1.14807 -0.00003 0.00000 -0.00477 -0.00464 -1.15271 D2 -2.95145 0.00000 0.00000 -0.00820 -0.00815 -2.95960 D3 0.58726 -0.00001 0.00000 -0.00268 -0.00267 0.58459 D4 1.82485 -0.00004 0.00000 -0.00834 -0.00826 1.81659 D5 0.02147 -0.00002 0.00000 -0.01177 -0.01177 0.00970 D6 -2.72301 -0.00003 0.00000 -0.00625 -0.00629 -2.72930 D7 0.00115 0.00000 0.00000 -0.00580 -0.00580 -0.00466 D8 2.97459 -0.00002 0.00000 -0.00693 -0.00698 2.96761 D9 -2.97255 0.00002 0.00000 -0.00217 -0.00212 -2.97467 D10 0.00090 0.00000 0.00000 -0.00330 -0.00330 -0.00240 D11 -3.06070 -0.00001 0.00000 0.02577 0.02572 -3.03498 D12 0.99202 0.00007 0.00000 0.03484 0.03479 1.02680 D13 -0.95357 0.00004 0.00000 0.03070 0.03068 -0.92289 D14 -0.93740 -0.00001 0.00000 0.02795 0.02794 -0.90946 D15 3.11531 0.00007 0.00000 0.03702 0.03700 -3.13087 D16 1.16972 0.00004 0.00000 0.03289 0.03290 1.20262 D17 1.11243 -0.00004 0.00000 0.02302 0.02305 1.13547 D18 -1.11804 0.00004 0.00000 0.03210 0.03211 -1.08593 D19 -3.06363 0.00001 0.00000 0.02796 0.02800 -3.03563 D20 -0.56648 0.00001 0.00000 0.02310 0.02312 -0.54336 D21 -2.72700 0.00001 0.00000 0.02413 0.02419 -2.70280 D22 1.53990 0.00002 0.00000 0.02506 0.02510 1.56500 D23 1.18964 0.00000 0.00000 0.02211 0.02202 1.21166 D24 -0.97087 0.00000 0.00000 0.02314 0.02309 -0.94779 D25 -2.98716 0.00001 0.00000 0.02407 0.02400 -2.96317 D26 2.95822 -0.00001 0.00000 0.02678 0.02674 2.98496 D27 0.79770 0.00000 0.00000 0.02781 0.02782 0.82552 D28 -1.21859 0.00000 0.00000 0.02874 0.02873 -1.18986 D29 1.15271 -0.00002 0.00000 -0.00726 -0.00740 1.14531 D30 -1.82000 0.00001 0.00000 -0.00612 -0.00621 -1.82621 D31 2.95538 -0.00002 0.00000 -0.00277 -0.00282 2.95256 D32 -0.01732 0.00000 0.00000 -0.00163 -0.00163 -0.01896 D33 -0.58454 0.00001 0.00000 -0.00699 -0.00699 -0.59153 D34 2.72594 0.00003 0.00000 -0.00585 -0.00581 2.72013 D35 -1.01613 0.00003 0.00000 0.03548 0.03553 -0.98060 D36 3.03961 0.00002 0.00000 0.03236 0.03236 3.07196 D37 0.93325 0.00003 0.00000 0.02918 0.02920 0.96245 D38 -3.13934 0.00004 0.00000 0.03295 0.03296 -3.10638 D39 0.91640 0.00003 0.00000 0.02982 0.02979 0.94619 D40 -1.18996 0.00004 0.00000 0.02665 0.02663 -1.16332 D41 1.09532 0.00006 0.00000 0.03312 0.03309 1.12841 D42 -1.13213 0.00005 0.00000 0.03000 0.02992 -1.10221 D43 3.04470 0.00006 0.00000 0.02682 0.02677 3.07147 D44 2.71447 -0.00002 0.00000 0.02742 0.02736 2.74183 D45 -1.55283 -0.00001 0.00000 0.02873 0.02870 -1.52412 D46 0.55432 -0.00001 0.00000 0.02715 0.02713 0.58145 D47 0.96024 0.00000 0.00000 0.02297 0.02303 0.98328 D48 2.97613 0.00000 0.00000 0.02429 0.02437 3.00051 D49 -1.19991 0.00001 0.00000 0.02270 0.02280 -1.17711 D50 -0.81087 0.00001 0.00000 0.02356 0.02355 -0.78732 D51 1.20501 0.00002 0.00000 0.02488 0.02489 1.22990 D52 -2.97103 0.00002 0.00000 0.02329 0.02332 -2.94771 D53 0.01342 -0.00006 0.00000 -0.03934 -0.03938 -0.02596 D54 1.78079 -0.00004 0.00000 -0.02521 -0.02531 1.75547 D55 -1.85702 0.00003 0.00000 -0.02036 -0.02043 -1.87745 D56 -1.76188 0.00001 0.00000 -0.03141 -0.03134 -1.79322 D57 0.00549 0.00003 0.00000 -0.01728 -0.01728 -0.01179 D58 2.65086 0.00010 0.00000 -0.01243 -0.01239 2.63847 D59 1.87064 -0.00010 0.00000 -0.02511 -0.02509 1.84555 D60 -2.64518 -0.00007 0.00000 -0.01098 -0.01102 -2.65620 D61 0.00020 0.00000 0.00000 -0.00613 -0.00614 -0.00594 D62 1.95379 0.00000 0.00000 0.00526 0.00504 1.95884 D63 1.94646 0.00001 0.00000 0.00801 0.00787 1.95433 D64 -1.20519 0.00004 0.00000 0.01520 0.01500 -1.19019 D65 -2.68457 -0.00005 0.00000 0.01359 0.01359 -2.67098 D66 -2.69190 -0.00005 0.00000 0.01634 0.01641 -2.67549 D67 0.43963 -0.00001 0.00000 0.02353 0.02354 0.46317 D68 -0.00013 0.00000 0.00000 0.00401 0.00401 0.00388 D69 -0.00746 0.00001 0.00000 0.00675 0.00684 -0.00062 D70 3.12407 0.00004 0.00000 0.01394 0.01396 3.13803 D71 -1.95665 0.00002 0.00000 0.00584 0.00605 -1.95060 D72 -1.94939 0.00001 0.00000 0.00545 0.00559 -1.94380 D73 1.21243 -0.00009 0.00000 0.00256 0.00271 1.21514 D74 -0.00013 0.00000 0.00000 0.00401 0.00401 0.00388 D75 0.00713 0.00000 0.00000 0.00361 0.00354 0.01067 D76 -3.11423 -0.00011 0.00000 0.00072 0.00066 -3.11357 D77 2.67940 0.00007 0.00000 0.00727 0.00731 2.68671 D78 2.68666 0.00006 0.00000 0.00688 0.00684 2.69350 D79 -0.43470 -0.00004 0.00000 0.00399 0.00396 -0.43074 D80 0.00796 0.00001 0.00000 -0.03310 -0.03309 -0.02513 D81 2.17009 -0.00001 0.00000 -0.03573 -0.03575 2.13434 D82 -2.08217 -0.00001 0.00000 -0.03653 -0.03653 -2.11870 D83 -2.15337 0.00001 0.00000 -0.03282 -0.03279 -2.18616 D84 0.00876 0.00000 0.00000 -0.03545 -0.03544 -0.02669 D85 2.03969 0.00000 0.00000 -0.03625 -0.03623 2.00346 D86 2.09911 0.00001 0.00000 -0.03493 -0.03493 2.06419 D87 -2.02194 0.00000 0.00000 -0.03756 -0.03758 -2.05952 D88 0.00899 -0.00001 0.00000 -0.03836 -0.03836 -0.02938 D89 0.00012 0.00000 0.00000 -0.00379 -0.00379 -0.00367 D90 -3.11501 -0.00006 0.00000 -0.01881 -0.01890 -3.13391 D91 3.09981 0.00016 0.00000 0.00143 0.00149 3.10130 D92 -0.01532 0.00010 0.00000 -0.01359 -0.01361 -0.02893 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.099707 0.001800 NO RMS Displacement 0.022914 0.001200 NO Predicted change in Energy=-1.150249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182643 0.194439 -0.799284 2 6 0 -2.111286 -0.123229 0.032506 3 6 0 -2.716719 2.496957 -0.335666 4 6 0 -3.492051 1.543816 -0.990758 5 1 0 -3.664858 -0.579408 -1.415789 6 1 0 -4.218811 1.843033 -1.761278 7 6 0 -0.569063 0.725638 -1.212170 8 1 0 0.175303 0.314190 -0.525549 9 6 0 -0.868455 2.091834 -1.380687 10 1 0 -0.406751 2.923585 -0.842807 11 1 0 -2.813503 3.563092 -0.598683 12 1 0 -1.730352 -1.157219 0.072607 13 6 0 -2.161033 2.199220 1.017301 14 1 0 -1.263762 2.843253 1.216373 15 1 0 -2.940119 2.494136 1.775018 16 6 0 -1.804619 0.732119 1.214265 17 1 0 -0.719632 0.635068 1.485670 18 1 0 -2.388914 0.326412 2.087147 19 6 0 -1.339136 2.263597 -2.781634 20 6 0 -0.863112 0.052579 -2.507352 21 8 0 -1.330855 1.011375 -3.426998 22 8 0 -0.784877 -1.094467 -2.916523 23 8 0 -1.697114 3.213765 -3.458173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394497 2.714309 0.000000 4 C 1.397574 2.394289 1.392395 0.000000 5 H 1.100658 2.172382 3.395535 2.172232 0.000000 6 H 2.171851 3.394924 2.171697 1.100642 2.508874 7 C 2.698787 2.155979 2.918606 3.043403 3.365792 8 H 3.371212 2.394002 3.628267 3.895880 4.042014 9 C 3.048541 2.906586 2.161545 2.708436 3.867381 10 H 3.893033 3.599262 2.403155 3.383006 4.818146 11 H 3.394750 3.805322 1.102356 2.166017 4.307293 12 H 2.167101 1.102658 3.806916 3.395573 2.508287 13 C 2.891853 2.523106 1.492633 2.496691 3.987755 14 H 3.842030 3.304520 2.154026 3.394884 4.940460 15 H 3.460412 3.251755 2.122475 2.976114 4.489228 16 C 2.498486 1.490711 2.519696 2.892820 3.478186 17 H 3.388450 2.150209 3.282111 3.826856 4.309034 18 H 2.996482 2.121510 3.269364 3.488908 3.836548 19 C 3.407293 3.769952 2.816905 2.891430 3.918826 20 C 2.884067 2.835441 3.758599 3.381592 3.072572 21 O 3.316833 3.723515 3.699177 3.299928 3.467438 22 O 3.448661 3.376305 4.826092 4.242393 3.288127 23 O 4.288685 4.846845 3.362062 3.478314 4.736192 6 7 8 9 10 6 H 0.000000 7 C 3.856262 0.000000 8 H 4.813795 1.093077 0.000000 9 C 3.381071 1.408732 2.231750 0.000000 10 H 4.067307 2.234669 2.692282 1.092839 0.000000 11 H 2.507015 3.669472 4.415165 2.561122 2.502203 12 H 4.307793 2.558201 2.480797 3.662141 4.386669 13 C 3.475892 3.110684 3.375232 2.726287 2.657482 14 H 4.312675 3.296168 3.391366 2.732329 2.231848 15 H 3.816330 4.203901 4.444168 3.796329 3.668158 16 C 3.989526 2.722908 2.668653 3.075549 3.314830 17 H 4.924034 2.703556 2.224606 3.218745 3.279788 18 H 4.523167 3.789027 3.660811 4.177844 4.388497 19 C 3.083915 2.328422 3.344194 1.487850 2.250329 20 C 3.875961 1.488950 2.252618 2.329799 3.349874 21 O 3.436068 2.359542 3.342602 2.359787 3.344931 22 O 4.664268 2.502834 2.936497 3.538119 4.537403 23 O 3.334264 3.536638 4.529213 2.502270 2.930765 11 12 13 14 15 11 H 0.000000 12 H 4.889293 0.000000 13 C 2.212978 3.513349 0.000000 14 H 2.492849 4.186847 1.122276 0.000000 15 H 2.606368 4.206440 1.126092 1.801149 0.000000 16 C 3.509849 2.208733 1.522567 2.179315 2.169910 17 H 4.159586 2.496116 2.177977 2.290127 2.910399 18 H 4.227299 2.587129 2.168850 2.891142 2.258380 19 C 2.937299 4.472329 3.887361 4.040513 4.835222 20 C 4.446431 2.978574 4.326182 4.670601 5.349192 21 O 4.087649 4.136379 4.674609 4.992112 5.643517 22 O 5.583956 3.135722 5.311982 5.728508 6.287583 23 O 3.089505 5.618987 4.612418 4.709189 5.426713 16 17 18 19 20 16 C 0.000000 17 H 1.122620 0.000000 18 H 1.126020 1.800985 0.000000 19 C 4.304569 4.609314 5.344132 0.000000 20 C 3.898544 4.037834 4.848966 2.278252 0.000000 21 O 4.673731 4.964827 5.656364 1.408766 1.408483 22 O 4.630303 4.730206 5.443210 3.406170 1.220350 23 O 5.291673 5.660984 6.290149 1.220112 3.404809 21 22 23 21 O 0.000000 22 O 2.234558 0.000000 23 O 2.232855 4.436939 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 0.848205 -0.728509 1.423519 2 6 0 1.309671 -1.362053 0.271882 3 6 0 1.291397 1.351702 0.323557 4 6 0 0.836313 0.668792 1.448411 5 1 0 0.354857 -1.302985 2.222289 6 1 0 0.331398 1.205397 2.266047 7 6 0 -0.278945 -0.703594 -1.028493 8 1 0 0.134067 -1.342346 -1.813499 9 6 0 -0.270857 0.705104 -1.023123 10 1 0 0.156902 1.349775 -1.794950 11 1 0 1.132154 2.438953 0.235714 12 1 0 1.174938 -2.449357 0.147487 13 6 0 2.402333 0.779732 -0.492913 14 1 0 2.368122 1.193991 -1.535373 15 1 0 3.370994 1.133401 -0.040476 16 6 0 2.398704 -0.742233 -0.535614 17 1 0 2.334490 -1.094993 -1.599434 18 1 0 3.378579 -1.123102 -0.132248 19 6 0 -1.459955 1.143164 -0.243478 20 6 0 -1.469069 -1.135069 -0.244652 21 8 0 -2.152836 0.006388 0.217260 22 8 0 -1.950739 -2.213590 0.062010 23 8 0 -1.944334 2.223333 0.051963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585302 0.8597424 0.6520474 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 468.7960699886 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) = -0.514698360893E-01 A.U. after 14 cycles Convg = 0.8963D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549217 0.000882277 -0.000424804 2 6 0.000703695 -0.000030318 0.000266780 3 6 0.001648148 0.000542827 0.001875702 4 6 -0.000498109 -0.001413908 -0.000469986 5 1 -0.000083730 0.000005121 0.000119688 6 1 -0.000064435 -0.000021704 0.000012336 7 6 0.000241746 -0.000181727 0.001366555 8 1 0.000143493 -0.000407953 -0.000266805 9 6 -0.000695387 0.000636625 0.000214249 10 1 0.000075680 0.000027949 -0.000065090 11 1 -0.000027903 -0.000050027 -0.000032596 12 1 -0.000172620 0.000042984 -0.000321214 13 6 -0.000749735 0.000088865 -0.001573962 14 1 -0.000019774 -0.000109570 -0.000057084 15 1 0.000026849 0.000053186 -0.000097942 16 6 0.000118339 -0.000085968 0.000578194 17 1 -0.000021509 0.000031336 0.000145691 18 1 -0.000034840 -0.000076440 0.000002321 19 6 0.000695580 0.000101733 -0.000507199 20 6 -0.000329465 -0.000270315 0.000222924 21 8 -0.000020351 -0.000475431 -0.000170059 22 8 0.000317076 -0.000474341 -0.000307245 23 8 -0.000703530 0.001184800 -0.000510455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875702 RMS 0.000557324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001412125 RMS 0.000245400 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 27 30 32 33 34 36 37 38 39 40 41 44 45 46 47 48 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08657 0.00002 0.00289 0.00653 0.00820 Eigenvalues --- 0.01057 0.01471 0.01610 0.01728 0.02042 Eigenvalues --- 0.02274 0.02609 0.02714 0.02952 0.03319 Eigenvalues --- 0.03484 0.03625 0.03690 0.03862 0.04186 Eigenvalues --- 0.04444 0.04687 0.04931 0.05427 0.05746 Eigenvalues --- 0.06187 0.06450 0.07060 0.07410 0.07591 Eigenvalues --- 0.07766 0.08367 0.09306 0.09459 0.09640 Eigenvalues --- 0.10561 0.12143 0.14798 0.17057 0.22773 Eigenvalues --- 0.28488 0.29141 0.32629 0.34045 0.35619 Eigenvalues --- 0.36623 0.37962 0.39722 0.39860 0.39880 Eigenvalues --- 0.40051 0.40213 0.40231 0.40637 0.42722 Eigenvalues --- 0.44432 0.45579 0.46883 0.51460 0.57891 Eigenvalues --- 0.61615 1.11136 1.15129 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 -0.61903 -0.60549 0.17000 0.13295 -0.12766 R1 D56 D58 D54 D60 1 0.10900 -0.10557 -0.09877 0.09346 0.08510 RFO step: Lambda0=5.766807409D-06 Lambda=-7.73035031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01520634 RMS(Int)= 0.00016700 Iteration 2 RMS(Cart)= 0.00019754 RMS(Int)= 0.00006464 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00055 0.00000 0.00190 0.00187 2.63436 R2 2.64103 -0.00084 0.00000 -0.00548 -0.00556 2.63547 R3 2.07994 -0.00003 0.00000 0.00023 0.00023 2.08018 R4 4.07421 -0.00006 0.00000 0.02103 0.02103 4.09524 R5 2.08372 -0.00011 0.00000 -0.00063 -0.00063 2.08309 R6 2.81704 0.00020 0.00000 0.00011 0.00013 2.81716 R7 2.63125 0.00103 0.00000 0.00546 0.00542 2.63666 R8 4.08473 -0.00024 0.00000 -0.01720 -0.01717 4.06756 R9 2.08315 -0.00004 0.00000 0.00031 0.00031 2.08346 R10 2.82067 -0.00136 0.00000 -0.00930 -0.00929 2.81137 R11 2.07991 0.00003 0.00000 -0.00016 -0.00016 2.07976 R12 2.06562 0.00008 0.00000 0.00027 0.00027 2.06589 R13 2.66212 0.00068 0.00000 -0.00168 -0.00168 2.66044 R14 2.81371 0.00043 0.00000 -0.00049 -0.00051 2.81320 R15 2.06517 0.00002 0.00000 0.00059 0.00059 2.06575 R16 2.81163 0.00078 0.00000 0.00668 0.00666 2.81829 R17 2.12079 -0.00009 0.00000 -0.00005 -0.00005 2.12074 R18 2.12801 -0.00007 0.00000 0.00059 0.00059 2.12860 R19 2.87724 0.00022 0.00000 0.00326 0.00329 2.88053 R20 2.12144 0.00001 0.00000 0.00022 0.00022 2.12166 R21 2.12787 0.00005 0.00000 -0.00054 -0.00054 2.12733 R22 4.30527 0.00070 0.00000 0.00005 0.00009 4.30536 R23 2.66218 0.00045 0.00000 -0.00197 -0.00196 2.66022 R24 2.30568 0.00141 0.00000 0.00111 0.00111 2.30679 R25 2.66165 0.00010 0.00000 0.00213 0.00214 2.66379 R26 2.30613 0.00057 0.00000 0.00135 0.00135 2.30748 A1 2.06263 0.00010 0.00000 0.00287 0.00284 2.06547 A2 2.10722 -0.00004 0.00000 -0.00211 -0.00210 2.10512 A3 2.10029 -0.00006 0.00000 -0.00090 -0.00087 2.09942 A4 1.68669 0.00008 0.00000 0.00427 0.00435 1.69104 A5 2.09583 -0.00014 0.00000 -0.01346 -0.01353 2.08230 A6 2.09522 -0.00009 0.00000 0.00636 0.00636 2.10158 A7 1.71437 -0.00004 0.00000 -0.00034 -0.00021 1.71416 A8 1.65549 0.00004 0.00000 -0.01090 -0.01107 1.64443 A9 2.02434 0.00020 0.00000 0.00987 0.00992 2.03426 A10 1.69146 0.00005 0.00000 0.00185 0.00194 1.69340 A11 2.09543 -0.00002 0.00000 -0.00397 -0.00401 2.09142 A12 2.09118 -0.00012 0.00000 -0.00654 -0.00663 2.08455 A13 1.71225 -0.00011 0.00000 -0.00542 -0.00540 1.70685 A14 1.65340 0.00016 0.00000 0.01487 0.01476 1.66816 A15 2.02848 0.00010 0.00000 0.00618 0.00625 2.03473 A16 2.06371 -0.00008 0.00000 -0.00510 -0.00514 2.05856 A17 2.09969 0.00001 0.00000 0.00379 0.00382 2.10351 A18 2.10709 0.00007 0.00000 0.00166 0.00168 2.10877 A19 1.54707 0.00002 0.00000 -0.00177 -0.00173 1.54534 A20 1.87431 -0.00004 0.00000 -0.00716 -0.00724 1.86707 A21 1.75477 0.00009 0.00000 0.00024 0.00030 1.75507 A22 2.19557 0.00028 0.00000 0.01425 0.01425 2.20982 A23 2.10684 -0.00018 0.00000 -0.01142 -0.01145 2.09540 A24 1.86749 -0.00014 0.00000 0.00106 0.00106 1.86855 A25 1.88142 -0.00012 0.00000 0.00572 0.00568 1.88710 A26 1.55145 -0.00002 0.00000 0.00554 0.00558 1.55703 A27 1.73461 0.00022 0.00000 0.00051 0.00053 1.73515 A28 2.20117 -0.00002 0.00000 -0.00624 -0.00630 2.19487 A29 1.86693 0.00001 0.00000 -0.00106 -0.00106 1.86587 A30 2.10508 -0.00003 0.00000 0.00140 0.00139 2.10647 A31 1.92193 -0.00012 0.00000 0.00152 0.00162 1.92355 A32 1.87560 -0.00023 0.00000 -0.00548 -0.00541 1.87019 A33 1.97862 0.00050 0.00000 0.00736 0.00708 1.98570 A34 1.85823 0.00009 0.00000 0.00176 0.00171 1.85994 A35 1.92075 -0.00019 0.00000 -0.00561 -0.00560 1.91515 A36 1.90420 -0.00008 0.00000 0.00015 0.00031 1.90451 A37 1.98469 -0.00042 0.00000 -0.01052 -0.01076 1.97392 A38 1.91864 0.00023 0.00000 0.00334 0.00338 1.92202 A39 1.87659 0.00006 0.00000 0.00471 0.00480 1.88139 A40 1.91858 0.00006 0.00000 -0.00170 -0.00172 1.91687 A41 1.90285 0.00019 0.00000 0.00702 0.00720 1.91005 A42 1.85766 -0.00009 0.00000 -0.00214 -0.00219 1.85548 A43 1.27501 -0.00006 0.00000 -0.00092 -0.00093 1.27408 A44 1.90379 -0.00019 0.00000 -0.00033 -0.00035 1.90344 A45 2.35297 -0.00009 0.00000 -0.00127 -0.00129 2.35167 A46 2.65479 0.00016 0.00000 0.00252 0.00249 2.65728 A47 2.02632 0.00028 0.00000 0.00172 0.00173 2.02805 A48 1.27374 0.00019 0.00000 0.00096 0.00095 1.27469 A49 1.90269 0.00016 0.00000 0.00041 0.00039 1.90308 A50 2.35164 -0.00009 0.00000 0.00138 0.00136 2.35300 A51 2.65777 -0.00010 0.00000 -0.00225 -0.00227 2.65550 A52 2.02885 -0.00006 0.00000 -0.00177 -0.00177 2.02709 D1 -1.15271 0.00000 0.00000 0.00986 0.00991 -1.14280 D2 -2.95960 0.00004 0.00000 0.01110 0.01098 -2.94861 D3 0.58459 0.00007 0.00000 0.00101 0.00090 0.58549 D4 1.81659 0.00004 0.00000 0.00885 0.00894 1.82553 D5 0.00970 0.00008 0.00000 0.01008 0.01001 0.01971 D6 -2.72930 0.00011 0.00000 -0.00001 -0.00007 -2.72936 D7 -0.00466 0.00002 0.00000 -0.00700 -0.00701 -0.01167 D8 2.96761 0.00004 0.00000 -0.00447 -0.00444 2.96317 D9 -2.97467 -0.00003 0.00000 -0.00587 -0.00591 -2.98058 D10 -0.00240 0.00000 0.00000 -0.00334 -0.00334 -0.00575 D11 -3.03498 0.00018 0.00000 0.00074 0.00077 -3.03421 D12 1.02680 -0.00012 0.00000 -0.01233 -0.01229 1.01451 D13 -0.92289 0.00001 0.00000 -0.01126 -0.01124 -0.93413 D14 -0.90946 0.00004 0.00000 -0.01224 -0.01224 -0.92170 D15 -3.13087 -0.00025 0.00000 -0.02531 -0.02530 3.12702 D16 1.20262 -0.00013 0.00000 -0.02424 -0.02424 1.17838 D17 1.13547 0.00025 0.00000 -0.00444 -0.00437 1.13111 D18 -1.08593 -0.00005 0.00000 -0.01750 -0.01743 -1.10336 D19 -3.03563 0.00008 0.00000 -0.01643 -0.01637 -3.05200 D20 -0.54336 -0.00011 0.00000 0.02651 0.02642 -0.51694 D21 -2.70280 -0.00006 0.00000 0.03384 0.03389 -2.66891 D22 1.56500 -0.00010 0.00000 0.03204 0.03204 1.59704 D23 1.21166 -0.00002 0.00000 0.02616 0.02600 1.23766 D24 -0.94779 0.00003 0.00000 0.03349 0.03347 -0.91432 D25 -2.96317 -0.00001 0.00000 0.03168 0.03161 -2.93156 D26 2.98496 -0.00001 0.00000 0.02200 0.02182 3.00678 D27 0.82552 0.00004 0.00000 0.02933 0.02928 0.85480 D28 -1.18986 0.00000 0.00000 0.02752 0.02743 -1.16243 D29 1.14531 0.00010 0.00000 0.00892 0.00889 1.15420 D30 -1.82621 0.00008 0.00000 0.00616 0.00610 -1.82011 D31 2.95256 -0.00001 0.00000 0.00260 0.00265 2.95522 D32 -0.01896 -0.00002 0.00000 -0.00015 -0.00014 -0.01910 D33 -0.59153 -0.00009 0.00000 -0.00821 -0.00808 -0.59961 D34 2.72013 -0.00011 0.00000 -0.01096 -0.01087 2.70926 D35 -0.98060 -0.00009 0.00000 -0.01248 -0.01252 -0.99312 D36 3.07196 -0.00003 0.00000 -0.00923 -0.00926 3.06270 D37 0.96245 -0.00002 0.00000 -0.01169 -0.01173 0.95072 D38 -3.10638 -0.00005 0.00000 -0.00756 -0.00759 -3.11397 D39 0.94619 0.00000 0.00000 -0.00431 -0.00433 0.94186 D40 -1.16332 0.00001 0.00000 -0.00678 -0.00680 -1.17013 D41 1.12841 -0.00017 0.00000 -0.01601 -0.01607 1.11234 D42 -1.10221 -0.00011 0.00000 -0.01276 -0.01281 -1.11502 D43 3.07147 -0.00010 0.00000 -0.01523 -0.01528 3.05618 D44 2.74183 0.00009 0.00000 0.03459 0.03459 2.77642 D45 -1.52412 0.00001 0.00000 0.03442 0.03446 -1.48967 D46 0.58145 0.00006 0.00000 0.03541 0.03551 0.61696 D47 0.98328 -0.00005 0.00000 0.02478 0.02486 1.00814 D48 3.00051 -0.00013 0.00000 0.02461 0.02473 3.02523 D49 -1.17711 -0.00007 0.00000 0.02560 0.02578 -1.15133 D50 -0.78732 -0.00002 0.00000 0.02204 0.02202 -0.76531 D51 1.22990 -0.00010 0.00000 0.02187 0.02189 1.25179 D52 -2.94771 -0.00004 0.00000 0.02286 0.02294 -2.92477 D53 -0.02596 0.00015 0.00000 0.01135 0.01132 -0.01464 D54 1.75547 0.00002 0.00000 0.02036 0.02026 1.77574 D55 -1.87745 -0.00006 0.00000 0.00888 0.00884 -1.86861 D56 -1.79322 0.00003 0.00000 0.01280 0.01289 -1.78033 D57 -0.01179 -0.00010 0.00000 0.02180 0.02184 0.01005 D58 2.63847 -0.00018 0.00000 0.01033 0.01041 2.64888 D59 1.84555 0.00018 0.00000 0.00909 0.00909 1.85465 D60 -2.65620 0.00005 0.00000 0.01809 0.01803 -2.63816 D61 -0.00594 -0.00003 0.00000 0.00662 0.00661 0.00067 D62 1.95884 -0.00003 0.00000 -0.01171 -0.01178 1.94705 D63 1.95433 -0.00004 0.00000 -0.01398 -0.01404 1.94029 D64 -1.19019 -0.00008 0.00000 -0.00328 -0.00331 -1.19350 D65 -2.67098 0.00001 0.00000 -0.01636 -0.01632 -2.68730 D66 -2.67549 0.00000 0.00000 -0.01863 -0.01858 -2.69407 D67 0.46317 -0.00005 0.00000 -0.00793 -0.00785 0.45532 D68 0.00388 0.00002 0.00000 -0.00431 -0.00432 -0.00044 D69 -0.00062 0.00001 0.00000 -0.00658 -0.00658 -0.00720 D70 3.13803 -0.00004 0.00000 0.00412 0.00415 -3.14100 D71 -1.95060 0.00006 0.00000 -0.01043 -0.01039 -1.96098 D72 -1.94380 0.00008 0.00000 -0.01070 -0.01066 -1.95447 D73 1.21514 -0.00001 0.00000 -0.02012 -0.02004 1.19510 D74 0.00388 0.00002 0.00000 -0.00432 -0.00432 -0.00044 D75 0.01067 0.00003 0.00000 -0.00459 -0.00460 0.00608 D76 -3.11357 -0.00005 0.00000 -0.01401 -0.01398 -3.12755 D77 2.68671 -0.00005 0.00000 -0.01757 -0.01760 2.66910 D78 2.69350 -0.00003 0.00000 -0.01784 -0.01788 2.67562 D79 -0.43074 -0.00012 0.00000 -0.02726 -0.02726 -0.45800 D80 -0.02513 0.00001 0.00000 -0.04142 -0.04142 -0.06655 D81 2.13434 0.00005 0.00000 -0.04601 -0.04607 2.08827 D82 -2.11870 0.00008 0.00000 -0.04551 -0.04554 -2.16424 D83 -2.18616 -0.00005 0.00000 -0.04448 -0.04441 -2.23057 D84 -0.02669 -0.00001 0.00000 -0.04908 -0.04906 -0.07575 D85 2.00346 0.00002 0.00000 -0.04858 -0.04853 1.95493 D86 2.06419 -0.00001 0.00000 -0.04350 -0.04347 2.02071 D87 -2.05952 0.00003 0.00000 -0.04809 -0.04813 -2.10765 D88 -0.02938 0.00006 0.00000 -0.04759 -0.04759 -0.07697 D89 -0.00367 -0.00002 0.00000 0.00409 0.00409 0.00042 D90 -3.13391 0.00006 0.00000 -0.00885 -0.00884 3.14044 D91 3.10130 0.00008 0.00000 0.01857 0.01860 3.11991 D92 -0.02893 0.00016 0.00000 0.00563 0.00568 -0.02325 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.073803 0.001800 NO RMS Displacement 0.015225 0.001200 NO Predicted change in Energy=-3.823396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192787 0.206139 -0.795808 2 6 0 -2.121139 -0.119736 0.034089 3 6 0 -2.705433 2.500974 -0.335543 4 6 0 -3.491040 1.554077 -0.993541 5 1 0 -3.683299 -0.566521 -1.407457 6 1 0 -4.214204 1.859206 -1.765009 7 6 0 -0.562065 0.728270 -1.209502 8 1 0 0.176487 0.307586 -0.521970 9 6 0 -0.868913 2.091543 -1.380842 10 1 0 -0.398965 2.923683 -0.850119 11 1 0 -2.794186 3.567321 -0.601212 12 1 0 -1.754724 -1.159074 0.059191 13 6 0 -2.172208 2.194562 1.019109 14 1 0 -1.287423 2.847178 1.244259 15 1 0 -2.972699 2.471345 1.761670 16 6 0 -1.794786 0.730663 1.214231 17 1 0 -0.702206 0.648461 1.459275 18 1 0 -2.349859 0.315713 2.101354 19 6 0 -1.345251 2.255801 -2.784525 20 6 0 -0.846783 0.050473 -2.503988 21 8 0 -1.325729 1.002955 -3.426160 22 8 0 -0.763557 -1.097813 -2.910822 23 8 0 -1.721593 3.200980 -3.459145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394042 0.000000 3 C 2.390738 2.710377 0.000000 4 C 1.394629 2.394640 1.395261 0.000000 5 H 1.100781 2.172099 3.393339 2.169153 0.000000 6 H 2.171468 3.396157 2.175231 1.100560 2.508756 7 C 2.713754 2.167105 2.915529 3.050817 3.384933 8 H 3.381905 2.402268 3.626454 3.902162 4.055379 9 C 3.049164 2.908583 2.152461 2.704518 3.871277 10 H 3.897876 3.606952 2.400680 3.384865 4.824831 11 H 3.390324 3.801445 1.102521 2.166259 4.304556 12 H 2.159364 1.102323 3.802054 3.388838 2.494309 13 C 2.879120 2.515720 1.487715 2.490040 3.974317 14 H 3.842834 3.310916 2.150903 3.396438 4.942182 15 H 3.423492 3.228527 2.114382 2.949788 4.447128 16 C 2.503955 1.490778 2.522910 2.903368 3.481726 17 H 3.388811 2.152824 3.265898 3.822831 4.310597 18 H 3.019285 2.124973 3.292455 3.523381 3.855924 19 C 3.401397 3.766930 2.812067 2.881744 3.915136 20 C 2.906173 2.845134 3.763202 3.396228 3.103044 21 O 3.322585 3.723767 3.701292 3.303020 3.478010 22 O 3.474872 3.387060 4.832620 4.260006 3.326751 23 O 4.269292 4.836267 3.348857 3.452888 4.717179 6 7 8 9 10 6 H 0.000000 7 C 3.863382 0.000000 8 H 4.819837 1.093222 0.000000 9 C 3.375283 1.407845 2.238978 0.000000 10 H 4.065240 2.230604 2.698664 1.093148 0.000000 11 H 2.507694 3.662320 4.411014 2.548022 2.492650 12 H 4.299623 2.567895 2.493675 3.663996 4.397025 13 C 3.468936 3.115971 3.384075 2.732938 2.677689 14 H 4.312520 3.322176 3.422297 2.763564 2.276319 15 H 3.788603 4.204442 4.451318 3.800730 3.694612 16 C 4.000382 2.719207 2.660696 3.073050 3.319517 17 H 4.918946 2.673645 2.193998 3.190069 3.256054 18 H 4.561459 3.785258 3.642021 4.180007 4.395303 19 C 3.070438 2.329684 3.351176 1.491376 2.254650 20 C 3.893215 1.488679 2.245347 2.329788 3.345318 21 O 3.440331 2.360553 3.342830 2.361574 3.344260 22 O 4.686557 2.503931 2.926678 3.538917 4.533415 23 O 3.299025 3.538318 4.538880 2.505446 2.938240 11 12 13 14 15 11 H 0.000000 12 H 4.884201 0.000000 13 C 2.212863 3.513205 0.000000 14 H 2.488917 4.203904 1.122250 0.000000 15 H 2.610794 4.190685 1.126407 1.802532 0.000000 16 C 3.513013 2.215136 1.524310 2.176684 2.171898 17 H 4.140257 2.516985 2.178321 2.285402 2.927369 18 H 4.251381 2.588361 2.175521 2.876056 2.269376 19 C 2.930247 4.462708 3.892972 4.072366 4.833522 20 C 4.447600 2.976113 4.331983 4.697347 5.345650 21 O 4.088113 4.123843 4.679409 5.021498 5.637576 22 O 5.587596 3.131636 5.316803 5.753442 6.281034 23 O 3.074482 5.602665 4.612015 4.736633 5.417984 16 17 18 19 20 16 C 0.000000 17 H 1.122735 0.000000 18 H 1.125734 1.799374 0.000000 19 C 4.303274 4.583326 5.352101 0.000000 20 C 3.896988 4.010728 4.851676 2.278298 0.000000 21 O 4.671979 4.937805 5.663440 1.407729 1.409614 22 O 4.628480 4.706483 5.443925 3.406031 1.221067 23 O 5.286612 5.634302 6.295922 1.220701 3.406363 21 22 23 21 O 0.000000 22 O 2.234914 0.000000 23 O 2.233632 4.438256 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 0.851513 -0.701571 1.437966 2 6 0 1.305752 -1.359968 0.296243 3 6 0 1.296337 1.350392 0.294635 4 6 0 0.838739 0.693000 1.437085 5 1 0 0.362521 -1.260731 2.250337 6 1 0 0.336183 1.247877 2.243795 7 6 0 -0.283930 -0.712823 -1.026807 8 1 0 0.126537 -1.371602 -1.796652 9 6 0 -0.268008 0.694927 -1.030611 10 1 0 0.153766 1.326851 -1.816583 11 1 0 1.138714 2.436220 0.186536 12 1 0 1.153976 -2.447924 0.204427 13 6 0 2.410770 0.757825 -0.492892 14 1 0 2.407292 1.166776 -1.537972 15 1 0 3.372605 1.100375 -0.017155 16 6 0 2.390170 -0.765724 -0.536422 17 1 0 2.296535 -1.115118 -1.599291 18 1 0 3.372429 -1.164635 -0.157851 19 6 0 -1.455214 1.144210 -0.247739 20 6 0 -1.478377 -1.133967 -0.244440 21 8 0 -2.154365 0.013948 0.216368 22 8 0 -1.965624 -2.208236 0.071060 23 8 0 -1.925895 2.229803 0.052359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578678 0.8590482 0.6519805 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 468.7201637478 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) = -0.513657666684E-01 A.U. after 14 cycles Convg = 0.6955D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320154 -0.001240551 -0.000005435 2 6 0.000810145 -0.000694587 -0.000854587 3 6 -0.000263481 0.000026465 -0.002722268 4 6 0.000007083 0.001427061 0.000077856 5 1 -0.000018521 -0.000150188 0.000131916 6 1 0.000034728 0.000033826 0.000062059 7 6 -0.000417577 -0.002854481 0.000600429 8 1 0.000087030 0.000686132 -0.000026491 9 6 -0.000902202 0.001770820 -0.000727330 10 1 -0.000383062 0.000270568 -0.000102030 11 1 0.000015546 0.000041657 0.000306997 12 1 0.000673475 0.000070792 0.000640645 13 6 0.001208019 -0.000293397 0.002793531 14 1 0.000037484 0.000145245 -0.000097820 15 1 0.000257731 -0.000090088 0.000358551 16 6 -0.000828232 0.000586331 -0.001356618 17 1 -0.000142654 -0.000244361 0.000116812 18 1 -0.000367287 0.000423399 -0.000279444 19 6 0.000583046 0.000775021 0.000804271 20 6 -0.001938797 -0.001324211 -0.000286503 21 8 0.000572390 -0.000595115 0.000119417 22 8 0.000592742 0.001132621 0.000204596 23 8 0.000062239 0.000097040 0.000241445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854481 RMS 0.000855359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002202942 RMS 0.000369911 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 27 30 32 37 38 39 40 41 43 44 45 46 47 48 49 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08787 0.00056 0.00286 0.00676 0.00833 Eigenvalues --- 0.01052 0.01392 0.01537 0.01724 0.01976 Eigenvalues --- 0.02326 0.02624 0.02719 0.03031 0.03314 Eigenvalues --- 0.03475 0.03624 0.03719 0.03947 0.04189 Eigenvalues --- 0.04413 0.04643 0.04837 0.05403 0.05758 Eigenvalues --- 0.06197 0.06453 0.07052 0.07407 0.07592 Eigenvalues --- 0.07722 0.08390 0.09267 0.09460 0.09635 Eigenvalues --- 0.10536 0.12127 0.14826 0.17040 0.22763 Eigenvalues --- 0.28500 0.29218 0.32622 0.34053 0.35606 Eigenvalues --- 0.36551 0.37952 0.39717 0.39843 0.39891 Eigenvalues --- 0.40050 0.40214 0.40229 0.40632 0.42716 Eigenvalues --- 0.44429 0.45575 0.46877 0.51423 0.57818 Eigenvalues --- 0.61646 1.11143 1.14951 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R2 1 0.61771 0.61122 -0.17019 -0.13308 0.12532 R1 D54 D56 D58 D60 1 -0.10808 -0.09967 0.09530 0.09503 -0.09078 RFO step: Lambda0=1.920390914D-05 Lambda=-3.06387881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02879798 RMS(Int)= 0.00067279 Iteration 2 RMS(Cart)= 0.00078670 RMS(Int)= 0.00017952 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 -0.00014 0.00000 -0.00028 -0.00027 2.63408 R2 2.63547 0.00153 0.00000 0.00211 0.00209 2.63755 R3 2.08018 0.00004 0.00000 -0.00034 -0.00034 2.07983 R4 4.09524 -0.00106 0.00000 -0.01687 -0.01687 4.07836 R5 2.08309 0.00017 0.00000 -0.00003 -0.00003 2.08306 R6 2.81716 -0.00023 0.00000 0.00002 0.00006 2.81722 R7 2.63666 -0.00013 0.00000 -0.00251 -0.00254 2.63413 R8 4.06756 -0.00082 0.00000 0.02186 0.02185 4.08941 R9 2.08346 -0.00003 0.00000 -0.00029 -0.00029 2.08318 R10 2.81137 0.00220 0.00000 0.00135 0.00134 2.81271 R11 2.07976 -0.00006 0.00000 0.00011 0.00011 2.07987 R12 2.06589 -0.00022 0.00000 0.00002 0.00002 2.06591 R13 2.66044 0.00158 0.00000 0.00075 0.00056 2.66100 R14 2.81320 -0.00011 0.00000 0.00157 0.00152 2.81472 R15 2.06575 -0.00001 0.00000 -0.00067 -0.00067 2.06508 R16 2.81829 -0.00116 0.00000 -0.00282 -0.00288 2.81541 R17 2.12074 0.00009 0.00000 0.00077 0.00077 2.12151 R18 2.12860 0.00003 0.00000 -0.00058 -0.00058 2.12802 R19 2.88053 -0.00045 0.00000 -0.00074 -0.00071 2.87982 R20 2.12166 -0.00010 0.00000 -0.00108 -0.00108 2.12059 R21 2.12733 -0.00020 0.00000 0.00096 0.00096 2.12829 R22 4.30536 0.00067 0.00000 0.00168 0.00179 4.30715 R23 2.66022 0.00047 0.00000 0.00246 0.00253 2.66275 R24 2.30679 -0.00008 0.00000 -0.00052 -0.00052 2.30627 R25 2.66379 -0.00041 0.00000 -0.00143 -0.00137 2.66241 R26 2.30748 -0.00109 0.00000 -0.00040 -0.00040 2.30709 A1 2.06547 -0.00021 0.00000 -0.00191 -0.00210 2.06336 A2 2.10512 -0.00005 0.00000 0.00183 0.00192 2.10704 A3 2.09942 0.00027 0.00000 0.00051 0.00062 2.10003 A4 1.69104 0.00002 0.00000 -0.00319 -0.00296 1.68808 A5 2.08230 0.00041 0.00000 0.00624 0.00621 2.08851 A6 2.10158 -0.00027 0.00000 -0.00832 -0.00860 2.09298 A7 1.71416 0.00009 0.00000 -0.00323 -0.00319 1.71097 A8 1.64443 -0.00013 0.00000 0.01690 0.01667 1.66110 A9 2.03426 -0.00014 0.00000 -0.00195 -0.00170 2.03256 A10 1.69340 -0.00008 0.00000 -0.00337 -0.00313 1.69027 A11 2.09142 0.00011 0.00000 0.00035 0.00034 2.09176 A12 2.08455 -0.00006 0.00000 0.01139 0.01098 2.09553 A13 1.70685 0.00008 0.00000 0.00316 0.00314 1.70999 A14 1.66816 0.00000 0.00000 -0.01877 -0.01894 1.64922 A15 2.03473 -0.00005 0.00000 -0.00415 -0.00393 2.03080 A16 2.05856 0.00019 0.00000 0.00374 0.00351 2.06208 A17 2.10351 -0.00004 0.00000 -0.00204 -0.00192 2.10159 A18 2.10877 -0.00014 0.00000 -0.00165 -0.00155 2.10722 A19 1.54534 -0.00002 0.00000 0.00293 0.00291 1.54826 A20 1.86707 0.00016 0.00000 0.01457 0.01447 1.88154 A21 1.75507 -0.00001 0.00000 -0.01221 -0.01209 1.74298 A22 2.20982 -0.00033 0.00000 -0.00170 -0.00185 2.20797 A23 2.09540 0.00045 0.00000 -0.00006 -0.00001 2.09539 A24 1.86855 -0.00017 0.00000 -0.00146 -0.00139 1.86716 A25 1.88710 -0.00007 0.00000 -0.01386 -0.01393 1.87317 A26 1.55703 -0.00014 0.00000 -0.00801 -0.00795 1.54908 A27 1.73515 0.00022 0.00000 0.01019 0.01030 1.74545 A28 2.19487 0.00015 0.00000 0.00840 0.00822 2.20309 A29 1.86587 -0.00003 0.00000 0.00194 0.00198 1.86786 A30 2.10647 -0.00011 0.00000 -0.00400 -0.00396 2.10251 A31 1.92355 0.00020 0.00000 -0.00388 -0.00351 1.92004 A32 1.87019 0.00053 0.00000 0.00501 0.00533 1.87553 A33 1.98570 -0.00093 0.00000 0.00117 0.00003 1.98573 A34 1.85994 -0.00020 0.00000 -0.00292 -0.00309 1.85686 A35 1.91515 0.00045 0.00000 -0.00012 0.00020 1.91535 A36 1.90451 -0.00002 0.00000 0.00063 0.00097 1.90548 A37 1.97392 0.00132 0.00000 0.00369 0.00259 1.97651 A38 1.92202 -0.00056 0.00000 0.00288 0.00320 1.92522 A39 1.88139 -0.00022 0.00000 -0.00830 -0.00797 1.87342 A40 1.91687 -0.00028 0.00000 0.00216 0.00246 1.91933 A41 1.91005 -0.00061 0.00000 -0.00337 -0.00305 1.90700 A42 1.85548 0.00028 0.00000 0.00264 0.00248 1.85796 A43 1.27408 0.00029 0.00000 -0.00032 -0.00036 1.27371 A44 1.90344 -0.00003 0.00000 -0.00116 -0.00121 1.90223 A45 2.35167 -0.00029 0.00000 0.00217 0.00213 2.35380 A46 2.65728 0.00000 0.00000 -0.00218 -0.00226 2.65503 A47 2.02805 0.00032 0.00000 -0.00108 -0.00103 2.02701 A48 1.27469 -0.00009 0.00000 -0.00016 -0.00024 1.27445 A49 1.90308 -0.00017 0.00000 0.00007 -0.00001 1.90307 A50 2.35300 0.00005 0.00000 -0.00027 -0.00040 2.35260 A51 2.65550 0.00004 0.00000 0.00047 0.00028 2.65578 A52 2.02709 0.00012 0.00000 0.00032 0.00037 2.02745 D1 -1.14280 0.00002 0.00000 -0.00832 -0.00827 -1.15107 D2 -2.94861 -0.00019 0.00000 -0.00420 -0.00431 -2.95292 D3 0.58549 -0.00017 0.00000 0.00786 0.00767 0.59316 D4 1.82553 0.00016 0.00000 -0.00546 -0.00534 1.82019 D5 0.01971 -0.00006 0.00000 -0.00133 -0.00138 0.01833 D6 -2.72936 -0.00004 0.00000 0.01073 0.01060 -2.71876 D7 -0.01167 0.00003 0.00000 0.01295 0.01296 0.00129 D8 2.96317 0.00005 0.00000 0.01308 0.01314 2.97631 D9 -2.98058 -0.00008 0.00000 0.00996 0.00991 -2.97067 D10 -0.00575 -0.00006 0.00000 0.01009 0.01009 0.00434 D11 -3.03421 -0.00032 0.00000 -0.00529 -0.00531 -3.03952 D12 1.01451 0.00001 0.00000 -0.00757 -0.00754 1.00697 D13 -0.93413 0.00014 0.00000 -0.00574 -0.00569 -0.93982 D14 -0.92170 0.00013 0.00000 -0.00034 -0.00031 -0.92201 D15 3.12702 0.00045 0.00000 -0.00261 -0.00254 3.12447 D16 1.17838 0.00058 0.00000 -0.00079 -0.00069 1.17769 D17 1.13111 -0.00003 0.00000 0.00056 0.00082 1.13192 D18 -1.10336 0.00030 0.00000 -0.00172 -0.00142 -1.10478 D19 -3.05200 0.00043 0.00000 0.00011 0.00044 -3.05156 D20 -0.51694 -0.00002 0.00000 -0.06101 -0.06099 -0.57793 D21 -2.66891 -0.00018 0.00000 -0.06863 -0.06851 -2.73742 D22 1.59704 -0.00010 0.00000 -0.06865 -0.06869 1.52835 D23 1.23766 -0.00013 0.00000 -0.05596 -0.05601 1.18165 D24 -0.91432 -0.00029 0.00000 -0.06359 -0.06352 -0.97784 D25 -2.93156 -0.00020 0.00000 -0.06361 -0.06370 -2.99525 D26 3.00678 -0.00012 0.00000 -0.05110 -0.05117 2.95560 D27 0.85480 -0.00028 0.00000 -0.05872 -0.05869 0.79611 D28 -1.16243 -0.00020 0.00000 -0.05874 -0.05887 -1.22130 D29 1.15420 -0.00003 0.00000 -0.00531 -0.00535 1.14885 D30 -1.82011 -0.00007 0.00000 -0.00539 -0.00550 -1.82561 D31 2.95522 0.00004 0.00000 -0.00356 -0.00348 2.95173 D32 -0.01910 0.00001 0.00000 -0.00365 -0.00363 -0.02273 D33 -0.59961 0.00003 0.00000 0.01607 0.01630 -0.58331 D34 2.70926 0.00000 0.00000 0.01598 0.01615 2.72542 D35 -0.99312 -0.00001 0.00000 -0.00879 -0.00881 -1.00193 D36 3.06270 -0.00010 0.00000 -0.01136 -0.01140 3.05130 D37 0.95072 0.00002 0.00000 -0.00666 -0.00671 0.94400 D38 -3.11397 -0.00012 0.00000 -0.00908 -0.00913 -3.12309 D39 0.94186 -0.00021 0.00000 -0.01165 -0.01172 0.93014 D40 -1.17013 -0.00009 0.00000 -0.00695 -0.00703 -1.17716 D41 1.11234 -0.00009 0.00000 -0.00152 -0.00181 1.11054 D42 -1.11502 -0.00018 0.00000 -0.00410 -0.00440 -1.11942 D43 3.05618 -0.00005 0.00000 0.00060 0.00029 3.05647 D44 2.77642 -0.00011 0.00000 -0.07208 -0.07221 2.70421 D45 -1.48967 0.00005 0.00000 -0.07477 -0.07474 -1.56440 D46 0.61696 -0.00018 0.00000 -0.06978 -0.06978 0.54718 D47 1.00814 0.00000 0.00000 -0.05939 -0.05940 0.94873 D48 3.02523 0.00016 0.00000 -0.06208 -0.06193 2.96330 D49 -1.15133 -0.00007 0.00000 -0.05709 -0.05697 -1.20830 D50 -0.76531 -0.00009 0.00000 -0.05218 -0.05226 -0.81756 D51 1.25179 0.00008 0.00000 -0.05487 -0.05479 1.19701 D52 -2.92477 -0.00016 0.00000 -0.04987 -0.04983 -2.97459 D53 -0.01464 0.00010 0.00000 0.01161 0.01160 -0.00304 D54 1.77574 -0.00007 0.00000 -0.00611 -0.00628 1.76945 D55 -1.86861 -0.00010 0.00000 0.00497 0.00488 -1.86373 D56 -1.78033 0.00015 0.00000 -0.00341 -0.00329 -1.78362 D57 0.01005 -0.00002 0.00000 -0.02113 -0.02117 -0.01112 D58 2.64888 -0.00006 0.00000 -0.01005 -0.01000 2.63888 D59 1.85465 0.00009 0.00000 0.00332 0.00339 1.85804 D60 -2.63816 -0.00007 0.00000 -0.01440 -0.01449 -2.65266 D61 0.00067 -0.00011 0.00000 -0.00332 -0.00333 -0.00265 D62 1.94705 0.00020 0.00000 0.01273 0.01268 1.95974 D63 1.94029 0.00034 0.00000 0.01046 0.01040 1.95069 D64 -1.19350 -0.00006 0.00000 -0.01064 -0.01066 -1.20417 D65 -2.68730 0.00027 0.00000 0.00889 0.00892 -2.67838 D66 -2.69407 0.00041 0.00000 0.00662 0.00664 -2.68743 D67 0.45532 0.00002 0.00000 -0.01448 -0.01442 0.44090 D68 -0.00044 0.00007 0.00000 0.00218 0.00218 0.00173 D69 -0.00720 0.00022 0.00000 -0.00009 -0.00011 -0.00731 D70 -3.14100 -0.00018 0.00000 -0.02119 -0.02117 3.12102 D71 -1.96098 0.00007 0.00000 0.01262 0.01264 -1.94834 D72 -1.95447 -0.00003 0.00000 0.01616 0.01619 -1.93828 D73 1.19510 0.00008 0.00000 0.02794 0.02802 1.22312 D74 -0.00044 0.00007 0.00000 0.00217 0.00217 0.00174 D75 0.00608 -0.00003 0.00000 0.00571 0.00572 0.01180 D76 -3.12755 0.00008 0.00000 0.01749 0.01756 -3.10999 D77 2.66910 0.00013 0.00000 0.01675 0.01666 2.68576 D78 2.67562 0.00002 0.00000 0.02030 0.02020 2.69582 D79 -0.45800 0.00014 0.00000 0.03207 0.03204 -0.42596 D80 -0.06655 0.00013 0.00000 0.08600 0.08601 0.01946 D81 2.08827 0.00012 0.00000 0.09400 0.09391 2.18218 D82 -2.16424 -0.00004 0.00000 0.09647 0.09655 -2.06769 D83 -2.23057 0.00019 0.00000 0.09034 0.09045 -2.14012 D84 -0.07575 0.00019 0.00000 0.09834 0.09835 0.02260 D85 1.95493 0.00002 0.00000 0.10081 0.10099 2.05592 D86 2.02071 0.00018 0.00000 0.09357 0.09350 2.11421 D87 -2.10765 0.00018 0.00000 0.10156 0.10140 -2.00626 D88 -0.07697 0.00001 0.00000 0.10404 0.10404 0.02706 D89 0.00042 -0.00007 0.00000 -0.00205 -0.00206 -0.00164 D90 3.14044 0.00031 0.00000 0.03343 0.03342 -3.10932 D91 3.11991 -0.00009 0.00000 -0.02528 -0.02524 3.09467 D92 -0.02325 0.00029 0.00000 0.01020 0.01024 -0.01301 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.156351 0.001800 NO RMS Displacement 0.028770 0.001200 NO Predicted change in Energy=-1.687960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182467 0.198453 -0.803431 2 6 0 -2.110530 -0.123048 0.027554 3 6 0 -2.717967 2.496850 -0.325593 4 6 0 -3.495871 1.546401 -0.984776 5 1 0 -3.662771 -0.572241 -1.425251 6 1 0 -4.228548 1.850307 -1.747789 7 6 0 -0.566030 0.743337 -1.205988 8 1 0 0.178628 0.332372 -0.519147 9 6 0 -0.874960 2.104815 -1.389846 10 1 0 -0.419601 2.947212 -0.863331 11 1 0 -2.819655 3.563745 -0.583692 12 1 0 -1.728280 -1.156719 0.049617 13 6 0 -2.145787 2.192792 1.014392 14 1 0 -1.227775 2.814642 1.190219 15 1 0 -2.900615 2.515501 1.785232 16 6 0 -1.816935 0.719316 1.222012 17 1 0 -0.742266 0.605391 1.524276 18 1 0 -2.432597 0.317875 2.075375 19 6 0 -1.349006 2.258692 -2.793860 20 6 0 -0.852504 0.054339 -2.495089 21 8 0 -1.333741 0.998313 -3.423683 22 8 0 -0.751655 -1.093793 -2.897724 23 8 0 -1.711429 3.199237 -3.481945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393896 0.000000 3 C 2.393057 2.712482 0.000000 4 C 1.395733 2.393959 1.393919 0.000000 5 H 1.100600 2.172986 3.394293 2.170373 0.000000 6 H 2.171340 3.395875 2.173134 1.100619 2.508560 7 C 2.702720 2.158177 2.912171 3.045951 3.371740 8 H 3.375753 2.397193 3.621145 3.897771 4.049160 9 C 3.050031 2.915310 2.164024 2.710182 3.865201 10 H 3.897781 3.616547 2.403014 3.382375 4.818761 11 H 3.391918 3.803803 1.102369 2.165136 4.304119 12 H 2.163063 1.102306 3.803792 3.391343 2.501820 13 C 2.890774 2.517579 1.488423 2.497443 3.987293 14 H 3.826213 3.280407 2.149268 3.388702 4.923501 15 H 3.485588 3.267354 2.118794 2.994399 4.519096 16 C 2.497678 1.490807 2.523206 2.893581 3.476094 17 H 3.396822 2.154750 3.301974 3.842289 4.314612 18 H 2.977263 2.119366 3.254846 3.464730 3.815759 19 C 3.401172 3.770010 2.832510 2.896407 3.903944 20 C 2.882916 2.824504 3.761985 3.390382 3.071605 21 O 3.305039 3.711049 3.709428 3.305069 3.447427 22 O 3.459019 3.368403 4.834766 4.261540 3.303754 23 O 4.282884 4.849066 3.386595 3.485966 4.718239 6 7 8 9 10 6 H 0.000000 7 C 3.864320 0.000000 8 H 4.820465 1.093233 0.000000 9 C 3.382226 1.408143 2.238240 0.000000 10 H 4.061224 2.235156 2.704391 1.092795 0.000000 11 H 2.505188 3.663439 4.408587 2.561289 2.493706 12 H 4.303976 2.556870 2.485394 3.665763 4.403223 13 C 3.476325 3.086526 3.349001 2.720864 2.659834 14 H 4.308883 3.235741 3.325893 2.699086 2.210834 15 H 3.832508 4.187869 4.422437 3.788543 3.654681 16 C 3.989328 2.731397 2.676496 3.103019 3.356296 17 H 4.940687 2.739422 2.257911 3.279937 3.359897 18 H 4.493370 3.799005 3.681066 4.198470 4.427366 19 C 3.090761 2.330384 3.349432 1.489850 2.250510 20 C 3.896361 1.489486 2.246082 2.329490 3.349441 21 O 3.451727 2.360628 3.341717 2.360365 3.345036 22 O 4.698814 2.504291 2.925236 3.538361 4.536379 23 O 3.341077 3.538837 4.535350 2.504859 2.930780 11 12 13 14 15 11 H 0.000000 12 H 4.886201 0.000000 13 C 2.210765 3.510602 0.000000 14 H 2.498399 4.162113 1.122657 0.000000 15 H 2.591750 4.227520 1.126099 1.800534 0.000000 16 C 3.515222 2.214019 1.523935 2.176812 2.172063 17 H 4.184606 2.500375 2.179379 2.286505 2.893974 18 H 4.213802 2.602726 2.173306 2.910145 2.265565 19 C 2.958178 4.460296 3.891271 4.024507 4.841644 20 C 4.454105 2.951132 4.308367 4.619697 5.345393 21 O 4.105476 4.106536 4.667196 4.959675 5.647101 22 O 5.596787 3.105572 5.296216 5.675723 6.290875 23 O 3.124244 5.607724 4.628029 4.712849 5.442868 16 17 18 19 20 16 C 0.000000 17 H 1.122165 0.000000 18 H 1.126243 1.800998 0.000000 19 C 4.326183 4.663458 5.352606 0.000000 20 C 3.897328 4.058462 4.843066 2.279243 0.000000 21 O 4.679082 4.998653 5.648905 1.409066 1.408887 22 O 4.625410 4.737236 5.436000 3.406871 1.220857 23 O 5.318680 5.720976 6.301281 1.220425 3.406174 21 22 23 21 O 0.000000 22 O 2.234359 0.000000 23 O 2.233856 4.437633 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 0.849067 -0.703549 1.431115 2 6 0 1.311169 -1.351073 0.286510 3 6 0 1.295558 1.361287 0.306918 4 6 0 0.841627 0.692120 1.442335 5 1 0 0.353618 -1.268348 2.235386 6 1 0 0.344207 1.240101 2.256984 7 6 0 -0.270711 -0.698718 -1.028716 8 1 0 0.144606 -1.343615 -1.807675 9 6 0 -0.281117 0.709379 -1.024290 10 1 0 0.134580 1.360736 -1.797032 11 1 0 1.137478 2.448004 0.210607 12 1 0 1.163663 -2.438014 0.177520 13 6 0 2.390743 0.777474 -0.514748 14 1 0 2.324197 1.157194 -1.569141 15 1 0 3.365173 1.160352 -0.100032 16 6 0 2.411857 -0.746314 -0.516770 17 1 0 2.379797 -1.128634 -1.571312 18 1 0 3.384604 -1.105011 -0.076856 19 6 0 -1.474381 1.134204 -0.239880 20 6 0 -1.455416 -1.144956 -0.243914 21 8 0 -2.149324 -0.012008 0.225002 22 8 0 -1.932340 -2.229085 0.052229 23 8 0 -1.973624 2.208356 0.054045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581058 0.8582843 0.6512847 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 468.6713124953 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) = -0.514599725697E-01 A.U. after 14 cycles Convg = 0.7655D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174720 -0.000722057 0.000127101 2 6 0.000273925 -0.000417370 -0.000316479 3 6 -0.000148991 -0.000195952 -0.002066280 4 6 -0.000050810 0.001361118 0.000420646 5 1 0.000000694 -0.000132521 0.000032460 6 1 0.000050896 0.000016980 0.000003894 7 6 0.000117924 -0.001490739 0.000007430 8 1 -0.000106266 0.000675791 0.000367600 9 6 -0.000948044 0.000622258 -0.000311212 10 1 0.000130749 0.000013853 -0.000082705 11 1 -0.000001676 0.000091883 0.000183059 12 1 0.000273367 -0.000034146 0.000361167 13 6 0.000739057 -0.000232623 0.002090269 14 1 -0.000042416 0.000198141 0.000199032 15 1 -0.000020167 -0.000268073 0.000146609 16 6 -0.000869598 0.000367850 -0.001078132 17 1 0.000004246 -0.000065874 -0.000308409 18 1 0.000059690 0.000347331 0.000008821 19 6 0.000829328 -0.000441496 0.000291127 20 6 -0.000013579 -0.000328275 -0.000772083 21 8 0.000106003 -0.000071103 0.000100997 22 8 -0.000117125 0.000405988 0.000359964 23 8 -0.000441927 0.000299036 0.000235125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090269 RMS 0.000559032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001544288 RMS 0.000238298 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 38 39 40 44 45 46 47 48 49 50 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07965 0.00115 0.00246 0.00589 0.00806 Eigenvalues --- 0.01062 0.01487 0.01616 0.01767 0.02031 Eigenvalues --- 0.02361 0.02620 0.02739 0.03140 0.03295 Eigenvalues --- 0.03478 0.03604 0.03718 0.03883 0.04186 Eigenvalues --- 0.04434 0.04587 0.04831 0.05363 0.05796 Eigenvalues --- 0.06179 0.06458 0.07064 0.07419 0.07607 Eigenvalues --- 0.07886 0.08541 0.09403 0.09478 0.09648 Eigenvalues --- 0.10579 0.12213 0.14993 0.17180 0.22880 Eigenvalues --- 0.28548 0.29521 0.32668 0.34125 0.35566 Eigenvalues --- 0.36716 0.37843 0.39731 0.39841 0.39875 Eigenvalues --- 0.40051 0.40214 0.40227 0.40637 0.42695 Eigenvalues --- 0.44465 0.45634 0.46912 0.51451 0.57840 Eigenvalues --- 0.61644 1.11143 1.14904 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 -0.62252 -0.60116 0.16748 0.12624 -0.12290 R1 D54 D60 D58 D56 1 0.10678 0.10132 0.09313 -0.09053 -0.08899 RFO step: Lambda0=8.880730062D-07 Lambda=-1.09486605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00988269 RMS(Int)= 0.00007677 Iteration 2 RMS(Cart)= 0.00007859 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63408 -0.00013 0.00000 -0.00082 -0.00081 2.63327 R2 2.63755 0.00103 0.00000 0.00362 0.00365 2.64120 R3 2.07983 0.00007 0.00000 0.00006 0.00006 2.07989 R4 4.07836 -0.00026 0.00000 0.00485 0.00485 4.08321 R5 2.08306 0.00013 0.00000 0.00021 0.00021 2.08326 R6 2.81722 -0.00034 0.00000 -0.00095 -0.00094 2.81628 R7 2.63413 -0.00046 0.00000 -0.00236 -0.00234 2.63179 R8 4.08941 -0.00018 0.00000 -0.00246 -0.00248 4.08693 R9 2.08318 0.00005 0.00000 0.00021 0.00021 2.08339 R10 2.81271 0.00154 0.00000 0.00565 0.00564 2.81835 R11 2.07987 -0.00003 0.00000 0.00006 0.00006 2.07993 R12 2.06591 -0.00010 0.00000 -0.00054 -0.00054 2.06537 R13 2.66100 0.00052 0.00000 0.00131 0.00124 2.66224 R14 2.81472 0.00011 0.00000 0.00046 0.00046 2.81518 R15 2.06508 0.00003 0.00000 0.00027 0.00027 2.06535 R16 2.81541 -0.00060 0.00000 -0.00204 -0.00206 2.81335 R17 2.12151 0.00011 0.00000 -0.00046 -0.00046 2.12106 R18 2.12802 0.00004 0.00000 -0.00006 -0.00006 2.12796 R19 2.87982 -0.00053 0.00000 -0.00283 -0.00283 2.87700 R20 2.12059 -0.00007 0.00000 0.00072 0.00072 2.12130 R21 2.12829 -0.00015 0.00000 -0.00028 -0.00028 2.12801 R22 4.30715 0.00012 0.00000 -0.00169 -0.00169 4.30546 R23 2.66275 0.00009 0.00000 -0.00102 -0.00098 2.66177 R24 2.30627 0.00023 0.00000 0.00052 0.00052 2.30679 R25 2.66241 -0.00009 0.00000 -0.00005 -0.00003 2.66238 R26 2.30709 -0.00051 0.00000 -0.00056 -0.00056 2.30652 A1 2.06336 -0.00019 0.00000 -0.00110 -0.00113 2.06224 A2 2.10704 -0.00002 0.00000 -0.00004 -0.00003 2.10701 A3 2.10003 0.00022 0.00000 0.00115 0.00116 2.10120 A4 1.68808 0.00008 0.00000 -0.00170 -0.00170 1.68638 A5 2.08851 0.00027 0.00000 0.00766 0.00768 2.09620 A6 2.09298 -0.00022 0.00000 -0.00126 -0.00130 2.09168 A7 1.71097 0.00004 0.00000 -0.00050 -0.00053 1.71045 A8 1.66110 -0.00011 0.00000 -0.00271 -0.00269 1.65841 A9 2.03256 -0.00006 0.00000 -0.00454 -0.00454 2.02802 A10 1.69027 -0.00003 0.00000 0.00048 0.00048 1.69075 A11 2.09176 0.00002 0.00000 0.00183 0.00184 2.09359 A12 2.09553 -0.00002 0.00000 -0.00213 -0.00218 2.09335 A13 1.70999 0.00011 0.00000 0.00090 0.00089 1.71088 A14 1.64922 0.00002 0.00000 0.00484 0.00486 1.65408 A15 2.03080 -0.00004 0.00000 -0.00208 -0.00207 2.02873 A16 2.06208 0.00014 0.00000 0.00188 0.00186 2.06393 A17 2.10159 -0.00005 0.00000 -0.00213 -0.00212 2.09947 A18 2.10722 -0.00009 0.00000 -0.00030 -0.00029 2.10693 A19 1.54826 0.00004 0.00000 -0.00342 -0.00349 1.54477 A20 1.88154 -0.00001 0.00000 -0.00421 -0.00423 1.87731 A21 1.74298 0.00002 0.00000 0.00682 0.00683 1.74981 A22 2.20797 -0.00032 0.00000 -0.00914 -0.00918 2.19879 A23 2.09539 0.00038 0.00000 0.01052 0.01053 2.10592 A24 1.86716 -0.00006 0.00000 0.00001 0.00003 1.86720 A25 1.87317 0.00008 0.00000 0.00466 0.00465 1.87782 A26 1.54908 -0.00010 0.00000 0.00070 0.00072 1.54979 A27 1.74545 0.00007 0.00000 -0.00155 -0.00154 1.74391 A28 2.20309 -0.00003 0.00000 -0.00303 -0.00304 2.20004 A29 1.86786 -0.00003 0.00000 -0.00096 -0.00096 1.86690 A30 2.10251 0.00005 0.00000 0.00215 0.00214 2.10466 A31 1.92004 0.00019 0.00000 0.00187 0.00190 1.92195 A32 1.87553 0.00043 0.00000 0.00154 0.00153 1.87706 A33 1.98573 -0.00074 0.00000 -0.00692 -0.00700 1.97873 A34 1.85686 -0.00014 0.00000 0.00077 0.00076 1.85762 A35 1.91535 0.00029 0.00000 0.00524 0.00530 1.92065 A36 1.90548 0.00001 0.00000 -0.00216 -0.00217 1.90331 A37 1.97651 0.00100 0.00000 0.00899 0.00895 1.98546 A38 1.92522 -0.00049 0.00000 -0.00676 -0.00675 1.91848 A39 1.87342 -0.00007 0.00000 0.00303 0.00306 1.87648 A40 1.91933 -0.00024 0.00000 -0.00044 -0.00038 1.91895 A41 1.90700 -0.00046 0.00000 -0.00558 -0.00563 1.90138 A42 1.85796 0.00022 0.00000 0.00029 0.00028 1.85824 A43 1.27371 0.00020 0.00000 0.00132 0.00132 1.27503 A44 1.90223 0.00013 0.00000 0.00178 0.00178 1.90401 A45 2.35380 -0.00035 0.00000 -0.00336 -0.00340 2.35040 A46 2.65503 0.00015 0.00000 0.00249 0.00245 2.65747 A47 2.02701 0.00022 0.00000 0.00167 0.00169 2.02870 A48 1.27445 -0.00010 0.00000 -0.00039 -0.00041 1.27403 A49 1.90307 -0.00011 0.00000 -0.00018 -0.00021 1.90286 A50 2.35260 -0.00006 0.00000 -0.00167 -0.00181 2.35079 A51 2.65578 0.00016 0.00000 0.00279 0.00258 2.65836 A52 2.02745 0.00017 0.00000 0.00202 0.00208 2.02953 D1 -1.15107 0.00003 0.00000 -0.00150 -0.00149 -1.15256 D2 -2.95292 -0.00013 0.00000 -0.00182 -0.00178 -2.95470 D3 0.59316 -0.00009 0.00000 -0.00598 -0.00595 0.58721 D4 1.82019 0.00008 0.00000 -0.00133 -0.00134 1.81885 D5 0.01833 -0.00008 0.00000 -0.00166 -0.00163 0.01670 D6 -2.71876 -0.00004 0.00000 -0.00582 -0.00580 -2.72457 D7 0.00129 -0.00001 0.00000 -0.00091 -0.00090 0.00039 D8 2.97631 -0.00003 0.00000 -0.00464 -0.00464 2.97167 D9 -2.97067 -0.00004 0.00000 -0.00096 -0.00093 -2.97160 D10 0.00434 -0.00006 0.00000 -0.00468 -0.00467 -0.00033 D11 -3.03952 -0.00039 0.00000 -0.00336 -0.00337 -3.04289 D12 1.00697 -0.00006 0.00000 0.00873 0.00873 1.01569 D13 -0.93982 0.00001 0.00000 0.00722 0.00721 -0.93261 D14 -0.92201 -0.00008 0.00000 0.00405 0.00406 -0.91795 D15 3.12447 0.00025 0.00000 0.01614 0.01615 3.14063 D16 1.17769 0.00031 0.00000 0.01463 0.01464 1.19233 D17 1.13192 -0.00016 0.00000 -0.00125 -0.00124 1.13069 D18 -1.10478 0.00017 0.00000 0.01084 0.01086 -1.09392 D19 -3.05156 0.00024 0.00000 0.00932 0.00934 -3.04222 D20 -0.57793 -0.00001 0.00000 0.01645 0.01648 -0.56145 D21 -2.73742 -0.00005 0.00000 0.01561 0.01562 -2.72180 D22 1.52835 -0.00002 0.00000 0.01710 0.01711 1.54546 D23 1.18165 -0.00002 0.00000 0.01258 0.01262 1.19427 D24 -0.97784 -0.00006 0.00000 0.01173 0.01176 -0.96608 D25 -2.99525 -0.00003 0.00000 0.01322 0.01325 -2.98200 D26 2.95560 -0.00005 0.00000 0.00970 0.00975 2.96535 D27 0.79611 -0.00009 0.00000 0.00886 0.00888 0.80500 D28 -1.22130 -0.00006 0.00000 0.01035 0.01037 -1.21093 D29 1.14885 -0.00006 0.00000 -0.00158 -0.00160 1.14725 D30 -1.82561 -0.00005 0.00000 0.00234 0.00234 -1.82327 D31 2.95173 0.00005 0.00000 0.00025 0.00023 2.95196 D32 -0.02273 0.00007 0.00000 0.00417 0.00417 -0.01856 D33 -0.58331 -0.00006 0.00000 -0.00711 -0.00713 -0.59044 D34 2.72542 -0.00005 0.00000 -0.00319 -0.00319 2.72223 D35 -1.00193 -0.00007 0.00000 0.00918 0.00918 -0.99275 D36 3.05130 -0.00002 0.00000 0.01116 0.01116 3.06246 D37 0.94400 -0.00005 0.00000 0.00896 0.00896 0.95296 D38 -3.12309 -0.00011 0.00000 0.00697 0.00696 -3.11613 D39 0.93014 -0.00006 0.00000 0.00894 0.00894 0.93908 D40 -1.17716 -0.00009 0.00000 0.00675 0.00674 -1.17042 D41 1.11054 -0.00009 0.00000 0.00799 0.00796 1.11849 D42 -1.11942 -0.00004 0.00000 0.00996 0.00993 -1.10948 D43 3.05647 -0.00007 0.00000 0.00777 0.00774 3.06421 D44 2.70421 0.00005 0.00000 0.02126 0.02124 2.72545 D45 -1.56440 0.00021 0.00000 0.02400 0.02399 -1.54042 D46 0.54718 0.00006 0.00000 0.01798 0.01793 0.56511 D47 0.94873 0.00008 0.00000 0.01818 0.01816 0.96689 D48 2.96330 0.00024 0.00000 0.02091 0.02091 2.98421 D49 -1.20830 0.00009 0.00000 0.01490 0.01485 -1.19345 D50 -0.81756 -0.00005 0.00000 0.01501 0.01500 -0.80256 D51 1.19701 0.00011 0.00000 0.01775 0.01775 1.21476 D52 -2.97459 -0.00003 0.00000 0.01173 0.01169 -2.96290 D53 -0.00304 0.00011 0.00000 -0.00952 -0.00952 -0.01256 D54 1.76945 0.00002 0.00000 -0.00623 -0.00623 1.76322 D55 -1.86373 0.00001 0.00000 -0.00930 -0.00931 -1.87304 D56 -1.78362 0.00022 0.00000 0.00296 0.00293 -1.78068 D57 -0.01112 0.00013 0.00000 0.00625 0.00622 -0.00491 D58 2.63888 0.00012 0.00000 0.00318 0.00314 2.64202 D59 1.85804 0.00010 0.00000 -0.00357 -0.00355 1.85448 D60 -2.65266 0.00001 0.00000 -0.00027 -0.00027 -2.65292 D61 -0.00265 0.00000 0.00000 -0.00334 -0.00334 -0.00600 D62 1.95974 -0.00003 0.00000 0.00032 0.00032 1.96006 D63 1.95069 -0.00004 0.00000 0.00582 0.00581 1.95650 D64 -1.20417 0.00002 0.00000 0.02324 0.02316 -1.18101 D65 -2.67838 0.00011 0.00000 0.00264 0.00265 -2.67573 D66 -2.68743 0.00010 0.00000 0.00813 0.00814 -2.67929 D67 0.44090 0.00016 0.00000 0.02555 0.02548 0.46639 D68 0.00173 0.00000 0.00000 0.00218 0.00218 0.00392 D69 -0.00731 -0.00001 0.00000 0.00768 0.00767 0.00036 D70 3.12102 0.00005 0.00000 0.02510 0.02502 -3.13715 D71 -1.94834 -0.00010 0.00000 -0.00198 -0.00198 -1.95032 D72 -1.93828 -0.00009 0.00000 -0.00618 -0.00617 -1.94445 D73 1.22312 -0.00020 0.00000 -0.01252 -0.01249 1.21063 D74 0.00174 0.00000 0.00000 0.00218 0.00219 0.00392 D75 0.01180 0.00001 0.00000 -0.00201 -0.00201 0.00979 D76 -3.10999 -0.00010 0.00000 -0.00835 -0.00832 -3.11831 D77 2.68576 -0.00003 0.00000 -0.00236 -0.00237 2.68339 D78 2.69582 -0.00002 0.00000 -0.00655 -0.00657 2.68926 D79 -0.42596 -0.00013 0.00000 -0.01289 -0.01288 -0.43885 D80 0.01946 0.00000 0.00000 -0.02123 -0.02124 -0.00178 D81 2.18218 -0.00010 0.00000 -0.02387 -0.02386 2.15832 D82 -2.06769 -0.00024 0.00000 -0.02701 -0.02698 -2.09467 D83 -2.14012 0.00007 0.00000 -0.02269 -0.02271 -2.16283 D84 0.02260 -0.00003 0.00000 -0.02534 -0.02533 -0.00273 D85 2.05592 -0.00017 0.00000 -0.02847 -0.02845 2.02747 D86 2.11421 0.00007 0.00000 -0.02535 -0.02537 2.08884 D87 -2.00626 -0.00003 0.00000 -0.02799 -0.02799 -2.03424 D88 0.02706 -0.00017 0.00000 -0.03113 -0.03111 -0.00405 D89 -0.00164 0.00000 0.00000 -0.00207 -0.00207 -0.00371 D90 -3.10932 -0.00006 0.00000 -0.03667 -0.03678 3.13708 D91 3.09467 0.00012 0.00000 0.01355 0.01363 3.10830 D92 -0.01301 0.00006 0.00000 -0.02105 -0.02108 -0.03410 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.046443 0.001800 NO RMS Displacement 0.009881 0.001200 NO Predicted change in Energy=-5.543790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182393 0.195222 -0.801136 2 6 0 -2.111018 -0.124972 0.030358 3 6 0 -2.716201 2.496613 -0.329737 4 6 0 -3.493443 1.545265 -0.985785 5 1 0 -3.663832 -0.576831 -1.420440 6 1 0 -4.222740 1.847051 -1.752915 7 6 0 -0.566056 0.735067 -1.211509 8 1 0 0.176334 0.327847 -0.520452 9 6 0 -0.872426 2.098798 -1.387830 10 1 0 -0.413151 2.935341 -0.855125 11 1 0 -2.815907 3.563313 -0.589886 12 1 0 -1.725247 -1.157189 0.062430 13 6 0 -2.152922 2.196540 1.018215 14 1 0 -1.245823 2.829957 1.207341 15 1 0 -2.920599 2.503088 1.782892 16 6 0 -1.813137 0.725887 1.217088 17 1 0 -0.733253 0.617719 1.503890 18 1 0 -2.414513 0.325349 2.080806 19 6 0 -1.342106 2.260597 -2.791263 20 6 0 -0.854874 0.053529 -2.504331 21 8 0 -1.325177 1.005491 -3.430345 22 8 0 -0.776231 -1.096854 -2.904580 23 8 0 -1.707647 3.206960 -3.470152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393467 0.000000 3 C 2.394985 2.714520 0.000000 4 C 1.397664 2.394439 1.392683 0.000000 5 H 1.100630 2.172607 3.396129 2.172844 0.000000 6 H 2.171807 3.395336 2.171871 1.100653 2.509605 7 C 2.702787 2.160743 2.916108 3.045812 3.370600 8 H 3.373043 2.395917 3.620314 3.894343 4.046640 9 C 3.050206 2.913850 2.162712 2.708832 3.866781 10 H 3.896135 3.610035 2.402613 3.381949 4.818906 11 H 3.394551 3.805919 1.102483 2.165250 4.306923 12 H 2.167495 1.102416 3.806055 3.395369 2.508751 13 C 2.893980 2.523298 1.491409 2.497432 3.990171 14 H 3.837462 3.296280 2.153077 3.392939 4.935403 15 H 3.474476 3.260904 2.122504 2.985154 4.505511 16 C 2.495936 1.490310 2.518663 2.889197 3.475442 17 H 3.389680 2.149680 3.290063 3.831119 4.308938 18 H 2.985324 2.121140 3.258239 3.472213 3.825369 19 C 3.407791 3.774084 2.828948 2.898224 3.914149 20 C 2.887611 2.834503 3.763250 3.390178 3.076104 21 O 3.319417 3.724508 3.711086 3.311889 3.465944 22 O 3.447253 3.367503 4.827660 4.248036 3.288059 23 O 4.285918 4.849541 3.374015 3.481721 4.727055 6 7 8 9 10 6 H 0.000000 7 C 3.860177 0.000000 8 H 4.814436 1.092946 0.000000 9 C 3.379537 1.408798 2.233496 0.000000 10 H 4.062434 2.234187 2.694164 1.092938 0.000000 11 H 2.505468 3.667045 4.407558 2.560984 2.497586 12 H 4.307947 2.558765 2.482155 3.664970 4.394576 13 C 3.476413 3.102533 3.359307 2.727320 2.661209 14 H 4.311758 3.271311 3.356836 2.721935 2.226704 15 H 3.824642 4.199548 4.430357 3.796306 3.665142 16 C 3.985488 2.730087 2.671231 3.091184 3.337021 17 H 4.928951 2.723071 2.238154 3.251923 3.322467 18 H 4.503629 3.797894 3.671381 4.189819 4.408764 19 C 3.089861 2.329188 3.346306 1.488759 2.250970 20 C 3.888942 1.489731 2.252646 2.330237 3.349603 21 O 3.452226 2.360642 3.343832 2.360545 3.344827 22 O 4.676680 2.503318 2.936192 3.538640 4.537697 23 O 3.335259 3.537648 4.532042 2.502336 2.930506 11 12 13 14 15 11 H 0.000000 12 H 4.888578 0.000000 13 C 2.212150 3.513393 0.000000 14 H 2.496598 4.175884 1.122415 0.000000 15 H 2.600983 4.217403 1.126069 1.800827 0.000000 16 C 3.510227 2.210642 1.522440 2.179232 2.169113 17 H 4.171076 2.492420 2.178077 2.290124 2.901197 18 H 4.216411 2.597470 2.167691 2.898593 2.255532 19 C 2.952155 4.468962 3.895336 4.040083 4.844929 20 C 4.453014 2.968442 4.322702 4.651655 5.352368 21 O 4.102796 4.127556 4.679043 4.984286 5.653849 22 O 5.588850 3.115673 5.303776 5.705108 6.287312 23 O 3.106632 5.614734 4.622192 4.715332 5.437018 16 17 18 19 20 16 C 0.000000 17 H 1.122544 0.000000 18 H 1.126096 1.801374 0.000000 19 C 4.317879 4.638759 5.350915 0.000000 20 C 3.901191 4.049559 4.850756 2.278349 0.000000 21 O 4.681337 4.984718 5.658801 1.408547 1.408872 22 O 4.624468 4.730350 5.436976 3.406689 1.220560 23 O 5.304439 5.691635 6.294162 1.220702 3.406487 21 22 23 21 O 0.000000 22 O 2.235537 0.000000 23 O 2.234800 4.439619 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 0.849652 -0.718797 1.426165 2 6 0 1.311770 -1.358091 0.277471 3 6 0 1.293988 1.356103 0.315622 4 6 0 0.841073 0.678713 1.445036 5 1 0 0.355463 -1.289492 2.227084 6 1 0 0.339279 1.219823 2.261640 7 6 0 -0.276769 -0.699136 -1.030631 8 1 0 0.142587 -1.335922 -1.813686 9 6 0 -0.277990 0.709632 -1.021644 10 1 0 0.143681 1.358169 -1.793724 11 1 0 1.135419 2.443383 0.225361 12 1 0 1.170900 -2.444556 0.154713 13 6 0 2.398878 0.780605 -0.504330 14 1 0 2.350039 1.179473 -1.552344 15 1 0 3.370796 1.146661 -0.069120 16 6 0 2.405778 -0.741678 -0.525153 17 1 0 2.357506 -1.110416 -1.584307 18 1 0 3.383423 -1.108571 -0.103618 19 6 0 -1.471075 1.138041 -0.240993 20 6 0 -1.465082 -1.140289 -0.247946 21 8 0 -2.157371 -0.004140 0.215541 22 8 0 -1.935500 -2.223282 0.061245 23 8 0 -1.958432 2.216277 0.059015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579875 0.8582348 0.6509839 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 468.6301196126 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) = -0.514829994365E-01 A.U. after 14 cycles Convg = 0.5236D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106915 0.000434893 0.000074826 2 6 -0.000352717 0.000333989 -0.000358978 3 6 0.000584005 0.000598003 0.000746596 4 6 -0.000100601 -0.000931746 -0.000281036 5 1 -0.000042798 0.000082387 0.000023943 6 1 -0.000032293 -0.000007737 0.000020596 7 6 0.000088681 0.000123147 0.000211921 8 1 0.000042395 -0.000208739 -0.000138491 9 6 -0.000045603 -0.000311242 0.000048551 10 1 -0.000108620 0.000073060 -0.000095012 11 1 0.000030734 -0.000054111 0.000023541 12 1 -0.000183933 0.000012415 -0.000128301 13 6 -0.000400520 -0.000004978 -0.001037758 14 1 -0.000035222 -0.000086569 -0.000040478 15 1 -0.000045406 0.000105489 -0.000129265 16 6 0.000645631 -0.000280482 0.000670498 17 1 0.000019723 0.000088014 0.000134987 18 1 0.000031714 -0.000244035 -0.000013505 19 6 0.000073200 0.000949105 -0.000211365 20 6 -0.000799354 -0.000343576 0.000817801 21 8 0.000183596 -0.000351621 0.000002060 22 8 0.000491866 0.000186299 -0.000334577 23 8 -0.000151394 -0.000161964 -0.000006554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037758 RMS 0.000348734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000713340 RMS 0.000136244 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 48 49 50 51 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07915 0.00097 0.00368 0.00524 0.00794 Eigenvalues --- 0.01060 0.01480 0.01610 0.01755 0.02009 Eigenvalues --- 0.02370 0.02617 0.02744 0.03105 0.03301 Eigenvalues --- 0.03489 0.03609 0.03723 0.03921 0.04193 Eigenvalues --- 0.04431 0.04498 0.04837 0.05318 0.05733 Eigenvalues --- 0.06165 0.06479 0.07057 0.07420 0.07604 Eigenvalues --- 0.07740 0.08546 0.09446 0.09619 0.09689 Eigenvalues --- 0.10602 0.12218 0.15018 0.17209 0.22832 Eigenvalues --- 0.28565 0.29681 0.32689 0.34100 0.35594 Eigenvalues --- 0.36707 0.37880 0.39747 0.39848 0.39883 Eigenvalues --- 0.40051 0.40217 0.40226 0.40635 0.42702 Eigenvalues --- 0.44466 0.45639 0.46910 0.51505 0.57840 Eigenvalues --- 0.61642 1.11184 1.14929 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.61924 0.60274 -0.16653 -0.12805 0.12493 R1 D54 D58 D79 D65 1 -0.10643 -0.09698 0.09522 0.09300 -0.09215 RFO step: Lambda0=1.745088222D-06 Lambda=-4.26544031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01001527 RMS(Int)= 0.00005740 Iteration 2 RMS(Cart)= 0.00006587 RMS(Int)= 0.00002071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 -0.00010 0.00000 -0.00091 -0.00090 2.63237 R2 2.64120 -0.00054 0.00000 -0.00033 -0.00032 2.64089 R3 2.07989 -0.00005 0.00000 0.00000 0.00000 2.07988 R4 4.08321 -0.00011 0.00000 0.00378 0.00378 4.08699 R5 2.08326 -0.00008 0.00000 -0.00007 -0.00007 2.08319 R6 2.81628 0.00023 0.00000 0.00029 0.00030 2.81657 R7 2.63179 0.00044 0.00000 0.00025 0.00026 2.63205 R8 4.08693 -0.00028 0.00000 -0.00031 -0.00032 4.08662 R9 2.08339 -0.00006 0.00000 -0.00021 -0.00021 2.08318 R10 2.81835 -0.00071 0.00000 -0.00111 -0.00111 2.81725 R11 2.07993 0.00000 0.00000 -0.00005 -0.00005 2.07988 R12 2.06537 0.00002 0.00000 -0.00013 -0.00013 2.06524 R13 2.66224 0.00009 0.00000 -0.00031 -0.00035 2.66189 R14 2.81518 -0.00026 0.00000 -0.00096 -0.00096 2.81423 R15 2.06535 -0.00004 0.00000 -0.00004 -0.00004 2.06531 R16 2.81335 0.00015 0.00000 0.00056 0.00054 2.81389 R17 2.12106 -0.00008 0.00000 0.00008 0.00008 2.12113 R18 2.12796 -0.00003 0.00000 0.00003 0.00003 2.12799 R19 2.87700 0.00034 0.00000 0.00067 0.00067 2.87766 R20 2.12130 0.00004 0.00000 -0.00020 -0.00020 2.12110 R21 2.12801 0.00006 0.00000 0.00002 0.00002 2.12804 R22 4.30546 0.00023 0.00000 0.00114 0.00114 4.30660 R23 2.66177 0.00019 0.00000 0.00036 0.00038 2.66215 R24 2.30679 -0.00008 0.00000 -0.00032 -0.00032 2.30647 R25 2.66238 -0.00014 0.00000 0.00015 0.00016 2.66254 R26 2.30652 -0.00003 0.00000 -0.00001 -0.00001 2.30651 A1 2.06224 0.00017 0.00000 0.00089 0.00088 2.06312 A2 2.10701 0.00000 0.00000 0.00024 0.00025 2.10726 A3 2.10120 -0.00017 0.00000 -0.00099 -0.00099 2.10021 A4 1.68638 0.00001 0.00000 0.00273 0.00272 1.68910 A5 2.09620 -0.00010 0.00000 -0.00149 -0.00149 2.09471 A6 2.09168 0.00013 0.00000 0.00064 0.00065 2.09233 A7 1.71045 -0.00001 0.00000 0.00079 0.00081 1.71126 A8 1.65841 0.00001 0.00000 -0.00370 -0.00372 1.65469 A9 2.02802 -0.00004 0.00000 0.00088 0.00088 2.02890 A10 1.69075 0.00000 0.00000 -0.00281 -0.00282 1.68793 A11 2.09359 0.00007 0.00000 0.00040 0.00040 2.09399 A12 2.09335 -0.00011 0.00000 0.00028 0.00028 2.09363 A13 1.71088 -0.00002 0.00000 0.00056 0.00059 1.71147 A14 1.65408 0.00000 0.00000 0.00104 0.00103 1.65511 A15 2.02873 0.00005 0.00000 -0.00018 -0.00018 2.02855 A16 2.06393 -0.00007 0.00000 -0.00033 -0.00034 2.06360 A17 2.09947 0.00003 0.00000 0.00040 0.00040 2.09987 A18 2.10693 0.00004 0.00000 0.00020 0.00020 2.10713 A19 1.54477 0.00004 0.00000 0.00228 0.00229 1.54706 A20 1.87731 -0.00002 0.00000 0.00090 0.00085 1.87816 A21 1.74981 -0.00003 0.00000 -0.00620 -0.00617 1.74363 A22 2.19879 0.00015 0.00000 0.00235 0.00235 2.20114 A23 2.10592 -0.00015 0.00000 -0.00176 -0.00176 2.10416 A24 1.86720 0.00000 0.00000 0.00048 0.00049 1.86768 A25 1.87782 -0.00001 0.00000 -0.00076 -0.00081 1.87701 A26 1.54979 -0.00001 0.00000 -0.00359 -0.00357 1.54623 A27 1.74391 -0.00002 0.00000 0.00390 0.00393 1.74784 A28 2.20004 0.00005 0.00000 0.00194 0.00194 2.20198 A29 1.86690 0.00006 0.00000 0.00013 0.00012 1.86702 A30 2.10466 -0.00010 0.00000 -0.00163 -0.00162 2.10303 A31 1.92195 -0.00011 0.00000 -0.00083 -0.00083 1.92112 A32 1.87706 -0.00025 0.00000 -0.00107 -0.00107 1.87599 A33 1.97873 0.00043 0.00000 0.00275 0.00274 1.98147 A34 1.85762 0.00008 0.00000 -0.00003 -0.00003 1.85758 A35 1.92065 -0.00016 0.00000 -0.00140 -0.00140 1.91924 A36 1.90331 -0.00001 0.00000 0.00045 0.00046 1.90376 A37 1.98546 -0.00054 0.00000 -0.00262 -0.00263 1.98283 A38 1.91848 0.00032 0.00000 0.00230 0.00230 1.92078 A39 1.87648 -0.00003 0.00000 -0.00096 -0.00096 1.87552 A40 1.91895 0.00010 0.00000 -0.00021 -0.00021 1.91874 A41 1.90138 0.00029 0.00000 0.00196 0.00197 1.90334 A42 1.85824 -0.00012 0.00000 -0.00034 -0.00034 1.85790 A43 1.27503 -0.00014 0.00000 -0.00051 -0.00052 1.27452 A44 1.90401 -0.00025 0.00000 -0.00080 -0.00080 1.90321 A45 2.35040 0.00022 0.00000 0.00116 0.00115 2.35155 A46 2.65747 -0.00008 0.00000 -0.00082 -0.00084 2.65664 A47 2.02870 0.00003 0.00000 -0.00040 -0.00040 2.02831 A48 1.27403 0.00008 0.00000 -0.00006 -0.00008 1.27396 A49 1.90286 0.00006 0.00000 -0.00029 -0.00031 1.90255 A50 2.35079 0.00010 0.00000 0.00105 0.00094 2.35173 A51 2.65836 -0.00018 0.00000 -0.00097 -0.00112 2.65724 A52 2.02953 -0.00016 0.00000 -0.00071 -0.00066 2.02887 D1 -1.15256 0.00002 0.00000 0.00319 0.00322 -1.14934 D2 -2.95470 0.00004 0.00000 0.00093 0.00094 -2.95376 D3 0.58721 0.00007 0.00000 0.00063 0.00063 0.58785 D4 1.81885 0.00001 0.00000 0.00402 0.00404 1.82289 D5 0.01670 0.00004 0.00000 0.00177 0.00177 0.01847 D6 -2.72457 0.00006 0.00000 0.00146 0.00146 -2.72311 D7 0.00039 0.00001 0.00000 0.00012 0.00012 0.00051 D8 2.97167 0.00003 0.00000 0.00185 0.00184 2.97351 D9 -2.97160 0.00001 0.00000 -0.00084 -0.00082 -2.97243 D10 -0.00033 0.00002 0.00000 0.00090 0.00090 0.00057 D11 -3.04289 0.00012 0.00000 -0.01176 -0.01177 -3.05465 D12 1.01569 -0.00005 0.00000 -0.01533 -0.01533 1.00036 D13 -0.93261 -0.00003 0.00000 -0.01359 -0.01360 -0.94621 D14 -0.91795 0.00001 0.00000 -0.01248 -0.01247 -0.93043 D15 3.14063 -0.00016 0.00000 -0.01604 -0.01604 3.12459 D16 1.19233 -0.00014 0.00000 -0.01430 -0.01431 1.17802 D17 1.13069 -0.00002 0.00000 -0.01219 -0.01219 1.11850 D18 -1.09392 -0.00020 0.00000 -0.01576 -0.01576 -1.10968 D19 -3.04222 -0.00018 0.00000 -0.01402 -0.01402 -3.05624 D20 -0.56145 0.00001 0.00000 -0.00339 -0.00339 -0.56484 D21 -2.72180 0.00003 0.00000 -0.00298 -0.00297 -2.72477 D22 1.54546 0.00002 0.00000 -0.00325 -0.00324 1.54222 D23 1.19427 0.00006 0.00000 -0.00229 -0.00232 1.19195 D24 -0.96608 0.00008 0.00000 -0.00188 -0.00189 -0.96798 D25 -2.98200 0.00007 0.00000 -0.00215 -0.00216 -2.98417 D26 2.96535 0.00005 0.00000 -0.00316 -0.00317 2.96218 D27 0.80500 0.00007 0.00000 -0.00274 -0.00274 0.80225 D28 -1.21093 0.00006 0.00000 -0.00301 -0.00301 -1.21394 D29 1.14725 0.00001 0.00000 0.00317 0.00314 1.15039 D30 -1.82327 -0.00001 0.00000 0.00141 0.00139 -1.82187 D31 2.95196 0.00000 0.00000 0.00220 0.00218 2.95415 D32 -0.01856 -0.00001 0.00000 0.00044 0.00044 -0.01812 D33 -0.59044 0.00003 0.00000 0.00358 0.00358 -0.58686 D34 2.72223 0.00001 0.00000 0.00182 0.00183 2.72406 D35 -0.99275 0.00005 0.00000 -0.01481 -0.01480 -1.00755 D36 3.06246 0.00001 0.00000 -0.01534 -0.01534 3.04712 D37 0.95296 0.00011 0.00000 -0.01331 -0.01331 0.93965 D38 -3.11613 -0.00002 0.00000 -0.01468 -0.01467 -3.13081 D39 0.93908 -0.00006 0.00000 -0.01521 -0.01521 0.92386 D40 -1.17042 0.00004 0.00000 -0.01318 -0.01318 -1.18360 D41 1.11849 -0.00007 0.00000 -0.01480 -0.01480 1.10369 D42 -1.10948 -0.00011 0.00000 -0.01533 -0.01534 -1.12482 D43 3.06421 -0.00001 0.00000 -0.01330 -0.01331 3.05090 D44 2.72545 0.00000 0.00000 -0.00679 -0.00680 2.71865 D45 -1.54042 -0.00010 0.00000 -0.00786 -0.00786 -1.54828 D46 0.56511 -0.00002 0.00000 -0.00632 -0.00632 0.55879 D47 0.96689 0.00002 0.00000 -0.00418 -0.00417 0.96272 D48 2.98421 -0.00008 0.00000 -0.00525 -0.00524 2.97898 D49 -1.19345 0.00000 0.00000 -0.00372 -0.00369 -1.19714 D50 -0.80256 0.00003 0.00000 -0.00533 -0.00533 -0.80789 D51 1.21476 -0.00007 0.00000 -0.00640 -0.00640 1.20836 D52 -2.96290 0.00001 0.00000 -0.00486 -0.00485 -2.96776 D53 -0.01256 0.00003 0.00000 0.01669 0.01668 0.00412 D54 1.76322 0.00004 0.00000 0.01223 0.01222 1.77544 D55 -1.87304 0.00004 0.00000 0.01255 0.01253 -1.86051 D56 -1.78068 -0.00007 0.00000 0.01185 0.01186 -1.76882 D57 -0.00491 -0.00007 0.00000 0.00740 0.00739 0.00249 D58 2.64202 -0.00007 0.00000 0.00771 0.00771 2.64973 D59 1.85448 -0.00001 0.00000 0.01027 0.01028 1.86476 D60 -2.65292 -0.00001 0.00000 0.00581 0.00581 -2.64711 D61 -0.00600 -0.00001 0.00000 0.00613 0.00613 0.00013 D62 1.96006 -0.00003 0.00000 -0.00536 -0.00540 1.95466 D63 1.95650 0.00003 0.00000 -0.01005 -0.01007 1.94643 D64 -1.18101 -0.00015 0.00000 -0.02481 -0.02487 -1.20588 D65 -2.67573 -0.00004 0.00000 -0.00684 -0.00683 -2.68256 D66 -2.67929 0.00003 0.00000 -0.01152 -0.01150 -2.69079 D67 0.46639 -0.00016 0.00000 -0.02628 -0.02630 0.44008 D68 0.00392 0.00000 0.00000 -0.00400 -0.00400 -0.00008 D69 0.00036 0.00007 0.00000 -0.00869 -0.00868 -0.00831 D70 -3.13715 -0.00011 0.00000 -0.02345 -0.02348 3.12256 D71 -1.95032 0.00000 0.00000 -0.00478 -0.00473 -1.95505 D72 -1.94445 -0.00007 0.00000 -0.00245 -0.00242 -1.94687 D73 1.21063 0.00000 0.00000 0.00156 0.00159 1.21223 D74 0.00392 0.00000 0.00000 -0.00401 -0.00401 -0.00008 D75 0.00979 -0.00006 0.00000 -0.00168 -0.00169 0.00810 D76 -3.11831 0.00000 0.00000 0.00233 0.00232 -3.11599 D77 2.68339 0.00005 0.00000 -0.00254 -0.00253 2.68085 D78 2.68926 -0.00002 0.00000 -0.00021 -0.00022 2.68904 D79 -0.43885 0.00004 0.00000 0.00380 0.00379 -0.43505 D80 -0.00178 -0.00006 0.00000 0.00581 0.00581 0.00404 D81 2.15832 0.00004 0.00000 0.00676 0.00675 2.16507 D82 -2.09467 0.00012 0.00000 0.00736 0.00736 -2.08731 D83 -2.16283 -0.00011 0.00000 0.00598 0.00598 -2.15685 D84 -0.00273 -0.00001 0.00000 0.00692 0.00692 0.00419 D85 2.02747 0.00007 0.00000 0.00752 0.00753 2.03500 D86 2.08884 -0.00011 0.00000 0.00654 0.00655 2.09539 D87 -2.03424 -0.00001 0.00000 0.00749 0.00749 -2.02676 D88 -0.00405 0.00007 0.00000 0.00809 0.00809 0.00405 D89 -0.00371 0.00000 0.00000 0.00379 0.00379 0.00008 D90 3.13708 0.00017 0.00000 0.03355 0.03349 -3.11261 D91 3.10830 0.00001 0.00000 -0.00581 -0.00577 3.10253 D92 -0.03410 0.00019 0.00000 0.02395 0.02393 -0.01017 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.067207 0.001800 NO RMS Displacement 0.010017 0.001200 NO Predicted change in Energy=-2.066199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186219 0.202006 -0.804184 2 6 0 -2.115875 -0.124441 0.025401 3 6 0 -2.714736 2.500325 -0.324493 4 6 0 -3.494508 1.553176 -0.983896 5 1 0 -3.670603 -0.566128 -1.426055 6 1 0 -4.224577 1.859476 -1.748459 7 6 0 -0.564126 0.741643 -1.207250 8 1 0 0.176685 0.339915 -0.511412 9 6 0 -0.876921 2.102528 -1.392572 10 1 0 -0.421173 2.946235 -0.868244 11 1 0 -2.813215 3.568428 -0.578807 12 1 0 -1.733489 -1.158049 0.051332 13 6 0 -2.147922 2.192626 1.019604 14 1 0 -1.235887 2.819848 1.205858 15 1 0 -2.910536 2.503412 1.787654 16 6 0 -1.815069 0.719737 1.216354 17 1 0 -0.736546 0.606467 1.505883 18 1 0 -2.420156 0.317872 2.076873 19 6 0 -1.351540 2.252242 -2.795989 20 6 0 -0.845274 0.050563 -2.496108 21 8 0 -1.328567 0.992387 -3.425920 22 8 0 -0.740667 -1.097908 -2.895892 23 8 0 -1.721441 3.191425 -3.482145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392988 0.000000 3 C 2.394717 2.714858 0.000000 4 C 1.397497 2.394516 1.392819 0.000000 5 H 1.100628 2.172324 3.395623 2.172088 0.000000 6 H 2.171877 3.395458 2.172093 1.100626 2.508862 7 C 2.707220 2.162742 2.915020 3.048870 3.377623 8 H 3.378440 2.399922 3.614225 3.895240 4.056983 9 C 3.048121 2.916341 2.162544 2.705654 3.863613 10 H 3.896200 3.619346 2.398944 3.376296 4.817327 11 H 3.394513 3.806393 1.102369 2.165525 4.306681 12 H 2.166122 1.102378 3.806283 3.394647 2.507080 13 C 2.892548 2.521560 1.490823 2.497239 3.988801 14 H 3.833688 3.291914 2.151991 3.391290 4.931495 15 H 3.477081 3.262305 2.121205 2.987551 4.508625 16 C 2.496131 1.490466 2.520734 2.890715 3.475454 17 H 3.391297 2.151418 3.293965 3.834267 4.310444 18 H 2.983415 2.120557 3.258287 3.471096 3.823032 19 C 3.396587 3.767370 2.833397 2.892177 3.898459 20 C 2.892329 2.828969 3.769898 3.400452 3.083473 21 O 3.308938 3.711977 3.716744 3.311988 3.451603 22 O 3.470698 3.372356 4.843172 4.274063 3.320804 23 O 4.272432 4.842874 3.381571 3.474029 4.705948 6 7 8 9 10 6 H 0.000000 7 C 3.865405 0.000000 8 H 4.817723 1.092876 0.000000 9 C 3.375282 1.408614 2.234577 0.000000 10 H 4.052371 2.235080 2.697714 1.092916 0.000000 11 H 2.506102 3.666613 4.400833 2.561310 2.488526 12 H 4.306997 2.561302 2.491855 3.667415 4.406012 13 C 3.476443 3.093968 3.343702 2.728031 2.667125 14 H 4.310751 3.254733 3.330832 2.719419 2.231957 15 H 3.826938 4.192722 4.415580 3.796067 3.666989 16 C 3.986835 2.727489 2.663930 3.098181 3.353474 17 H 4.932254 2.721965 2.230363 3.264804 3.348201 18 H 4.501737 3.796036 3.666509 4.195667 4.424696 19 C 3.083169 2.329382 3.348396 1.489046 2.250202 20 C 3.905232 1.489225 2.251032 2.330098 3.348839 21 O 3.457252 2.360029 3.344527 2.360276 3.344038 22 O 4.711726 2.503323 2.931657 3.538549 4.535253 23 O 3.323469 3.537790 4.534231 2.503044 2.929726 11 12 13 14 15 11 H 0.000000 12 H 4.889015 0.000000 13 C 2.211416 3.512311 0.000000 14 H 2.496670 4.171835 1.122456 0.000000 15 H 2.596895 4.219781 1.126085 1.800852 0.000000 16 C 3.511970 2.211337 1.522795 2.178538 2.169776 17 H 4.175128 2.494621 2.178153 2.288758 2.898970 18 H 4.215832 2.598590 2.169478 2.901904 2.258474 19 C 2.963906 4.459059 3.898272 4.043554 4.848024 20 C 4.463655 2.956200 4.318051 4.639620 5.350925 21 O 4.116578 4.108481 4.677029 4.980117 5.653952 22 O 5.607052 3.110537 5.304629 5.693717 6.293921 23 O 3.124656 5.603885 4.630900 4.727706 5.445924 16 17 18 19 20 16 C 0.000000 17 H 1.122439 0.000000 18 H 1.126108 1.801072 0.000000 19 C 4.319992 4.646816 5.350562 0.000000 20 C 3.894955 4.041879 4.843951 2.278953 0.000000 21 O 4.675653 4.982178 5.650421 1.408750 1.408955 22 O 4.622634 4.720226 5.436313 3.406854 1.220555 23 O 5.309793 5.703722 6.296681 1.220533 3.406604 21 22 23 21 O 0.000000 22 O 2.235149 0.000000 23 O 2.234565 4.438918 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 0.846505 -0.695940 1.437039 2 6 0 1.302922 -1.356298 0.298607 3 6 0 1.305183 1.358557 0.295408 4 6 0 0.848059 0.701555 1.435290 5 1 0 0.349154 -1.250220 2.247470 6 1 0 0.352303 1.258639 2.244773 7 6 0 -0.276662 -0.702629 -1.026188 8 1 0 0.144575 -1.345386 -1.803234 9 6 0 -0.278542 0.705983 -1.024652 10 1 0 0.138800 1.352321 -1.800885 11 1 0 1.156614 2.445715 0.189418 12 1 0 1.152220 -2.443296 0.193911 13 6 0 2.401644 0.760936 -0.518948 14 1 0 2.349093 1.140958 -1.573808 15 1 0 3.377521 1.130331 -0.095536 16 6 0 2.401704 -0.761851 -0.514289 17 1 0 2.353593 -1.147786 -1.567194 18 1 0 3.376046 -1.128117 -0.084608 19 6 0 -1.468327 1.138212 -0.240530 20 6 0 -1.465291 -1.140737 -0.243235 21 8 0 -2.152591 -0.002601 0.223047 22 8 0 -1.947285 -2.221895 0.054309 23 8 0 -1.956760 2.217012 0.054979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578219 0.8577592 0.6507680 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 468.6043072600 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) = -0.515009622001E-01 A.U. after 14 cycles Convg = 0.4619D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028941 0.000099695 -0.000006648 2 6 -0.000157060 0.000082345 0.000042330 3 6 0.000046075 0.000103917 0.000256852 4 6 -0.000048114 -0.000236045 -0.000008827 5 1 0.000002261 0.000024764 -0.000010427 6 1 0.000000471 -0.000004769 -0.000013996 7 6 0.000011703 0.000227106 -0.000038261 8 1 0.000016613 -0.000057632 -0.000025110 9 6 0.000057012 -0.000365318 0.000124643 10 1 -0.000008999 -0.000001178 0.000029252 11 1 0.000005722 -0.000003780 -0.000013398 12 1 -0.000030328 0.000018421 -0.000046153 13 6 -0.000103065 0.000047528 -0.000305741 14 1 -0.000008864 -0.000020403 -0.000005589 15 1 -0.000024043 0.000013505 -0.000038042 16 6 0.000164371 -0.000062442 0.000171515 17 1 0.000008174 0.000007521 0.000054040 18 1 0.000004911 -0.000052410 0.000009387 19 6 0.000401789 0.000297030 -0.000199074 20 6 -0.000023499 0.000001775 0.000157811 21 8 0.000052938 -0.000191016 -0.000094334 22 8 -0.000061339 0.000007032 -0.000041269 23 8 -0.000335672 0.000064353 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401789 RMS 0.000123759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218520 RMS 0.000048745 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 48 49 50 51 52 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07555 0.00066 0.00364 0.00662 0.00804 Eigenvalues --- 0.01059 0.01487 0.01592 0.01766 0.02058 Eigenvalues --- 0.02365 0.02621 0.02746 0.03051 0.03298 Eigenvalues --- 0.03493 0.03599 0.03726 0.03887 0.04191 Eigenvalues --- 0.04384 0.04451 0.04808 0.05287 0.05705 Eigenvalues --- 0.06182 0.06512 0.07071 0.07438 0.07608 Eigenvalues --- 0.07803 0.08550 0.09448 0.09633 0.09709 Eigenvalues --- 0.10631 0.12227 0.15080 0.17284 0.22826 Eigenvalues --- 0.28586 0.29798 0.32707 0.34103 0.35594 Eigenvalues --- 0.36735 0.37776 0.39744 0.39848 0.39889 Eigenvalues --- 0.40052 0.40219 0.40225 0.40635 0.42666 Eigenvalues --- 0.44474 0.45655 0.46930 0.51541 0.57866 Eigenvalues --- 0.61644 1.11174 1.14898 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.61669 0.60200 -0.16589 -0.12683 0.12390 R1 D58 D54 D65 D56 1 -0.10757 0.09766 -0.09746 -0.09496 0.09386 RFO step: Lambda0=1.492971376D-07 Lambda=-7.41614796D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680925 RMS(Int)= 0.00002688 Iteration 2 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 -0.00002 0.00000 -0.00040 -0.00040 2.63197 R2 2.64089 -0.00017 0.00000 -0.00064 -0.00064 2.64025 R3 2.07988 -0.00001 0.00000 0.00004 0.00004 2.07993 R4 4.08699 0.00009 0.00000 0.00440 0.00440 4.09140 R5 2.08319 -0.00003 0.00000 -0.00012 -0.00012 2.08307 R6 2.81657 0.00006 0.00000 0.00025 0.00025 2.81682 R7 2.63205 0.00008 0.00000 0.00084 0.00084 2.63289 R8 4.08662 0.00006 0.00000 -0.00310 -0.00310 4.08352 R9 2.08318 0.00000 0.00000 -0.00003 -0.00003 2.08315 R10 2.81725 -0.00022 0.00000 -0.00100 -0.00100 2.81625 R11 2.07988 0.00001 0.00000 -0.00004 -0.00004 2.07985 R12 2.06524 0.00002 0.00000 0.00005 0.00005 2.06529 R13 2.66189 -0.00015 0.00000 -0.00039 -0.00039 2.66150 R14 2.81423 -0.00001 0.00000 -0.00054 -0.00055 2.81368 R15 2.06531 0.00001 0.00000 0.00004 0.00004 2.06536 R16 2.81389 0.00018 0.00000 0.00040 0.00039 2.81428 R17 2.12113 -0.00002 0.00000 -0.00023 -0.00023 2.12091 R18 2.12799 -0.00001 0.00000 0.00016 0.00016 2.12815 R19 2.87766 0.00007 0.00000 0.00067 0.00067 2.87833 R20 2.12110 0.00002 0.00000 0.00006 0.00006 2.12116 R21 2.12804 0.00002 0.00000 -0.00010 -0.00010 2.12794 R22 4.30660 0.00003 0.00000 0.00086 0.00086 4.30746 R23 2.66215 0.00015 0.00000 0.00021 0.00022 2.66237 R24 2.30647 0.00015 0.00000 -0.00019 -0.00019 2.30628 R25 2.66254 0.00000 0.00000 0.00016 0.00017 2.66271 R26 2.30651 0.00000 0.00000 0.00014 0.00014 2.30665 A1 2.06312 0.00004 0.00000 0.00077 0.00076 2.06387 A2 2.10726 0.00000 0.00000 -0.00022 -0.00021 2.10705 A3 2.10021 -0.00004 0.00000 -0.00070 -0.00069 2.09952 A4 1.68910 -0.00002 0.00000 -0.00109 -0.00108 1.68802 A5 2.09471 -0.00004 0.00000 -0.00108 -0.00108 2.09363 A6 2.09233 0.00005 0.00000 0.00216 0.00216 2.09449 A7 1.71126 -0.00001 0.00000 0.00029 0.00030 1.71156 A8 1.65469 0.00004 0.00000 -0.00131 -0.00132 1.65338 A9 2.02890 -0.00001 0.00000 -0.00025 -0.00024 2.02866 A10 1.68793 -0.00001 0.00000 0.00194 0.00194 1.68987 A11 2.09399 0.00001 0.00000 0.00053 0.00053 2.09453 A12 2.09363 -0.00001 0.00000 -0.00266 -0.00267 2.09096 A13 1.71147 -0.00001 0.00000 -0.00072 -0.00071 1.71076 A14 1.65511 0.00001 0.00000 0.00227 0.00227 1.65738 A15 2.02855 -0.00001 0.00000 0.00075 0.00075 2.02930 A16 2.06360 -0.00003 0.00000 -0.00083 -0.00084 2.06276 A17 2.09987 0.00001 0.00000 0.00043 0.00044 2.10030 A18 2.10713 0.00002 0.00000 0.00031 0.00032 2.10745 A19 1.54706 0.00000 0.00000 -0.00165 -0.00164 1.54542 A20 1.87816 -0.00001 0.00000 -0.00244 -0.00246 1.87570 A21 1.74363 -0.00002 0.00000 0.00342 0.00343 1.74706 A22 2.20114 0.00003 0.00000 0.00110 0.00110 2.20224 A23 2.10416 -0.00003 0.00000 -0.00077 -0.00077 2.10339 A24 1.86768 0.00001 0.00000 0.00016 0.00016 1.86784 A25 1.87701 0.00001 0.00000 0.00232 0.00230 1.87931 A26 1.54623 0.00000 0.00000 0.00217 0.00218 1.54841 A27 1.74784 -0.00004 0.00000 -0.00440 -0.00439 1.74345 A28 2.20198 -0.00001 0.00000 -0.00141 -0.00141 2.20057 A29 1.86702 0.00004 0.00000 0.00032 0.00032 1.86734 A30 2.10303 -0.00003 0.00000 0.00082 0.00082 2.10385 A31 1.92112 -0.00002 0.00000 0.00062 0.00063 1.92175 A32 1.87599 -0.00007 0.00000 -0.00195 -0.00194 1.87405 A33 1.98147 0.00012 0.00000 0.00153 0.00149 1.98296 A34 1.85758 0.00003 0.00000 0.00073 0.00072 1.85831 A35 1.91924 -0.00005 0.00000 -0.00068 -0.00067 1.91857 A36 1.90376 0.00000 0.00000 -0.00033 -0.00031 1.90345 A37 1.98283 -0.00017 0.00000 -0.00187 -0.00190 1.98092 A38 1.92078 0.00009 0.00000 0.00096 0.00097 1.92175 A39 1.87552 0.00001 0.00000 0.00037 0.00038 1.87590 A40 1.91874 0.00004 0.00000 -0.00015 -0.00015 1.91859 A41 1.90334 0.00008 0.00000 0.00142 0.00144 1.90478 A42 1.85790 -0.00004 0.00000 -0.00064 -0.00065 1.85726 A43 1.27452 -0.00008 0.00000 -0.00050 -0.00050 1.27402 A44 1.90321 -0.00007 0.00000 -0.00067 -0.00067 1.90254 A45 2.35155 0.00005 0.00000 0.00090 0.00089 2.35244 A46 2.65664 0.00003 0.00000 -0.00023 -0.00024 2.65639 A47 2.02831 0.00002 0.00000 -0.00019 -0.00019 2.02812 A48 1.27396 0.00003 0.00000 0.00002 0.00002 1.27398 A49 1.90255 0.00008 0.00000 -0.00013 -0.00013 1.90242 A50 2.35173 0.00001 0.00000 0.00060 0.00060 2.35233 A51 2.65724 -0.00004 0.00000 -0.00049 -0.00050 2.65674 A52 2.02887 -0.00009 0.00000 -0.00045 -0.00045 2.02842 D1 -1.14934 -0.00002 0.00000 0.00054 0.00054 -1.14880 D2 -2.95376 0.00002 0.00000 0.00115 0.00114 -2.95261 D3 0.58785 0.00002 0.00000 -0.00118 -0.00119 0.58666 D4 1.82289 -0.00003 0.00000 -0.00050 -0.00049 1.82240 D5 0.01847 0.00001 0.00000 0.00011 0.00011 0.01858 D6 -2.72311 0.00001 0.00000 -0.00222 -0.00223 -2.72534 D7 0.00051 0.00001 0.00000 -0.00212 -0.00211 -0.00160 D8 2.97351 0.00000 0.00000 -0.00265 -0.00264 2.97087 D9 -2.97243 0.00001 0.00000 -0.00113 -0.00113 -2.97356 D10 0.00057 0.00000 0.00000 -0.00166 -0.00166 -0.00109 D11 -3.05465 0.00005 0.00000 0.00713 0.00713 -3.04752 D12 1.00036 0.00002 0.00000 0.00711 0.00710 1.00746 D13 -0.94621 0.00002 0.00000 0.00629 0.00630 -0.93991 D14 -0.93043 0.00000 0.00000 0.00582 0.00582 -0.92461 D15 3.12459 -0.00003 0.00000 0.00579 0.00579 3.13038 D16 1.17802 -0.00003 0.00000 0.00498 0.00499 1.18301 D17 1.11850 0.00000 0.00000 0.00535 0.00536 1.12385 D18 -1.10968 -0.00003 0.00000 0.00533 0.00533 -1.10435 D19 -3.05624 -0.00003 0.00000 0.00451 0.00452 -3.05172 D20 -0.56484 0.00000 0.00000 0.01137 0.01136 -0.55348 D21 -2.72477 0.00000 0.00000 0.01219 0.01220 -2.71257 D22 1.54222 0.00000 0.00000 0.01225 0.01225 1.55447 D23 1.19195 0.00001 0.00000 0.00973 0.00972 1.20167 D24 -0.96798 0.00001 0.00000 0.01056 0.01055 -0.95742 D25 -2.98417 0.00000 0.00000 0.01061 0.01060 -2.97357 D26 2.96218 0.00001 0.00000 0.00934 0.00932 2.97151 D27 0.80225 0.00001 0.00000 0.01016 0.01016 0.81242 D28 -1.21394 0.00001 0.00000 0.01021 0.01021 -1.20373 D29 1.15039 0.00000 0.00000 0.00022 0.00021 1.15060 D30 -1.82187 0.00001 0.00000 0.00074 0.00073 -1.82114 D31 2.95415 -0.00001 0.00000 0.00071 0.00071 2.95486 D32 -0.01812 0.00000 0.00000 0.00123 0.00123 -0.01689 D33 -0.58686 0.00000 0.00000 -0.00305 -0.00304 -0.58990 D34 2.72406 0.00001 0.00000 -0.00253 -0.00252 2.72154 D35 -1.00755 0.00001 0.00000 0.00735 0.00735 -1.00020 D36 3.04712 0.00002 0.00000 0.00754 0.00754 3.05466 D37 0.93965 0.00004 0.00000 0.00662 0.00662 0.94628 D38 -3.13081 0.00000 0.00000 0.00649 0.00650 -3.12431 D39 0.92386 0.00000 0.00000 0.00668 0.00668 0.93055 D40 -1.18360 0.00003 0.00000 0.00577 0.00577 -1.17783 D41 1.10369 0.00000 0.00000 0.00539 0.00539 1.10908 D42 -1.12482 0.00001 0.00000 0.00558 0.00557 -1.11925 D43 3.05090 0.00004 0.00000 0.00467 0.00466 3.05556 D44 2.71865 0.00001 0.00000 0.01375 0.01374 2.73239 D45 -1.54828 -0.00002 0.00000 0.01385 0.01385 -1.53443 D46 0.55879 0.00001 0.00000 0.01304 0.01305 0.57184 D47 0.96272 0.00001 0.00000 0.01063 0.01063 0.97336 D48 2.97898 -0.00001 0.00000 0.01073 0.01074 2.98972 D49 -1.19714 0.00001 0.00000 0.00992 0.00994 -1.18720 D50 -0.80789 0.00001 0.00000 0.01012 0.01012 -0.79778 D51 1.20836 -0.00001 0.00000 0.01022 0.01023 1.21859 D52 -2.96776 0.00001 0.00000 0.00941 0.00942 -2.95833 D53 0.00412 -0.00002 0.00000 -0.00856 -0.00856 -0.00443 D54 1.77544 -0.00001 0.00000 -0.00446 -0.00447 1.77097 D55 -1.86051 0.00000 0.00000 -0.00469 -0.00469 -1.86520 D56 -1.76882 -0.00002 0.00000 -0.00491 -0.00491 -1.77373 D57 0.00249 -0.00001 0.00000 -0.00082 -0.00082 0.00167 D58 2.64973 0.00000 0.00000 -0.00105 -0.00104 2.64869 D59 1.86476 -0.00004 0.00000 -0.00564 -0.00564 1.85912 D60 -2.64711 -0.00003 0.00000 -0.00155 -0.00155 -2.64867 D61 0.00013 -0.00002 0.00000 -0.00178 -0.00178 -0.00165 D62 1.95466 -0.00001 0.00000 -0.00009 -0.00010 1.95456 D63 1.94643 0.00003 0.00000 0.00178 0.00177 1.94820 D64 -1.20588 0.00003 0.00000 0.00460 0.00460 -1.20128 D65 -2.68256 -0.00003 0.00000 -0.00014 -0.00014 -2.68270 D66 -2.69079 0.00001 0.00000 0.00173 0.00173 -2.68906 D67 0.44008 0.00001 0.00000 0.00456 0.00456 0.44464 D68 -0.00008 0.00001 0.00000 0.00116 0.00116 0.00108 D69 -0.00831 0.00005 0.00000 0.00303 0.00303 -0.00528 D70 3.12256 0.00004 0.00000 0.00585 0.00586 3.12842 D71 -1.95505 0.00001 0.00000 0.00029 0.00031 -1.95475 D72 -1.94687 -0.00002 0.00000 -0.00089 -0.00089 -1.94776 D73 1.21223 -0.00008 0.00000 -0.00414 -0.00413 1.20809 D74 -0.00008 0.00001 0.00000 0.00116 0.00116 0.00107 D75 0.00810 -0.00002 0.00000 -0.00003 -0.00003 0.00807 D76 -3.11599 -0.00008 0.00000 -0.00327 -0.00328 -3.11927 D77 2.68085 0.00003 0.00000 0.00020 0.00020 2.68106 D78 2.68904 0.00000 0.00000 -0.00099 -0.00099 2.68805 D79 -0.43505 -0.00005 0.00000 -0.00423 -0.00423 -0.43929 D80 0.00404 -0.00001 0.00000 -0.01623 -0.01623 -0.01220 D81 2.16507 0.00001 0.00000 -0.01645 -0.01646 2.14862 D82 -2.08731 0.00003 0.00000 -0.01649 -0.01649 -2.10379 D83 -2.15685 -0.00003 0.00000 -0.01764 -0.01763 -2.17448 D84 0.00419 0.00000 0.00000 -0.01786 -0.01786 -0.01367 D85 2.03500 0.00001 0.00000 -0.01790 -0.01789 2.01710 D86 2.09539 -0.00003 0.00000 -0.01795 -0.01794 2.07745 D87 -2.02676 0.00000 0.00000 -0.01816 -0.01817 -2.04492 D88 0.00405 0.00001 0.00000 -0.01820 -0.01820 -0.01415 D89 0.00008 -0.00001 0.00000 -0.00110 -0.00110 -0.00102 D90 -3.11261 -0.00006 0.00000 -0.00830 -0.00830 -3.12091 D91 3.10253 0.00012 0.00000 0.00571 0.00571 3.10824 D92 -0.01017 0.00007 0.00000 -0.00149 -0.00149 -0.01165 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.029770 0.001800 NO RMS Displacement 0.006810 0.001200 NO Predicted change in Energy=-3.669794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186460 0.200910 -0.800945 2 6 0 -2.116502 -0.124089 0.029351 3 6 0 -2.712921 2.499807 -0.328638 4 6 0 -3.493260 1.551300 -0.986359 5 1 0 -3.671627 -0.568785 -1.420309 6 1 0 -4.221350 1.855728 -1.753526 7 6 0 -0.563847 0.737203 -1.209593 8 1 0 0.176494 0.330042 -0.516373 9 6 0 -0.873507 2.099301 -1.389612 10 1 0 -0.414757 2.938984 -0.861410 11 1 0 -2.809471 3.567385 -0.585815 12 1 0 -1.735996 -1.158265 0.057520 13 6 0 -2.153904 2.193784 1.018519 14 1 0 -1.248593 2.827776 1.213720 15 1 0 -2.926289 2.496959 1.779939 16 6 0 -1.810363 0.723204 1.216892 17 1 0 -0.728770 0.617530 1.497837 18 1 0 -2.405136 0.318813 2.083330 19 6 0 -1.348017 2.255998 -2.792525 20 6 0 -0.848915 0.051228 -2.499983 21 8 0 -1.327757 0.998233 -3.426964 22 8 0 -0.752832 -1.096978 -2.902876 23 8 0 -1.718581 3.197722 -3.474647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392777 0.000000 3 C 2.394209 2.714534 0.000000 4 C 1.397160 2.394589 1.393266 0.000000 5 H 1.100650 2.172023 3.395161 2.171379 0.000000 6 H 2.171826 3.395395 2.172671 1.100607 2.508284 7 C 2.707896 2.165073 2.915711 3.048614 3.377618 8 H 3.377443 2.400392 3.618265 3.896082 4.053767 9 C 3.049618 2.915811 2.160906 2.706663 3.866407 10 H 3.896542 3.615495 2.399641 3.379121 4.819130 11 H 3.394342 3.805997 1.102354 2.166242 4.306692 12 H 2.165217 1.102316 3.805915 3.394025 2.505620 13 C 2.889320 2.520394 1.490295 2.495234 3.985367 14 H 3.835965 3.296892 2.151903 3.392384 4.934149 15 H 3.464172 3.254259 2.119346 2.977940 4.493985 16 C 2.497619 1.490597 2.521823 2.893475 3.476834 17 H 3.390901 2.152266 3.288743 3.832174 4.310839 18 H 2.990554 2.120919 3.266352 3.482245 3.829793 19 C 3.401419 3.770725 2.827215 2.891523 3.906602 20 C 2.893658 2.834615 3.766271 3.396150 3.085096 21 O 3.314586 3.718581 3.711203 3.309357 3.460627 22 O 3.467734 3.376991 4.837925 4.265720 3.316076 23 O 4.276006 4.844664 3.372413 3.471566 4.713944 6 7 8 9 10 6 H 0.000000 7 C 3.863196 0.000000 8 H 4.816564 1.092904 0.000000 9 C 3.376361 1.408406 2.235022 0.000000 10 H 4.057026 2.234122 2.697259 1.092939 0.000000 11 H 2.507333 3.666313 4.404679 2.559163 2.491083 12 H 4.305929 2.563651 2.490388 3.667399 4.401995 13 C 3.474600 3.100708 3.355620 2.728999 2.667224 14 H 4.311230 3.272891 3.356005 2.729231 2.239154 15 H 3.817555 4.197043 4.426719 3.797117 3.671498 16 C 3.989843 2.727971 2.665781 3.092767 3.343163 17 H 4.929767 2.715087 2.226925 3.248685 3.324725 18 H 4.514665 3.795884 3.663795 4.192535 4.415699 19 C 3.081522 2.329664 3.348777 1.489254 2.250922 20 C 3.897016 1.488937 2.250313 2.329835 3.348515 21 O 3.450880 2.359752 3.343769 2.359978 3.343972 22 O 4.697882 2.503427 2.931796 3.538465 4.535512 23 O 3.320702 3.538083 4.535006 2.503607 2.931878 11 12 13 14 15 11 H 0.000000 12 H 4.888558 0.000000 13 C 2.211432 3.512037 0.000000 14 H 2.494330 4.178862 1.122336 0.000000 15 H 2.599278 4.212385 1.126167 1.801307 0.000000 16 C 3.512454 2.211245 1.523147 2.178260 2.169912 17 H 4.168041 2.498493 2.178378 2.288258 2.905326 18 H 4.223866 2.594882 2.170819 2.896327 2.260081 19 C 2.953836 4.464357 3.895815 4.048062 4.843183 20 C 4.457710 2.964896 4.321273 4.654089 5.349281 21 O 4.107085 4.118104 4.676984 4.988932 5.649187 22 O 5.599538 3.119986 5.307491 5.709276 6.290394 23 O 3.109991 5.608131 4.624493 4.726365 5.436938 16 17 18 19 20 16 C 0.000000 17 H 1.122471 0.000000 18 H 1.126055 1.800621 0.000000 19 C 4.317250 4.634139 5.352023 0.000000 20 C 3.897576 4.039517 4.847699 2.279407 0.000000 21 O 4.676960 4.975680 5.655590 1.408864 1.409044 22 O 4.626438 4.722965 5.440296 3.407180 1.220628 23 O 5.304922 5.688823 6.296871 1.220431 3.406863 21 22 23 21 O 0.000000 22 O 2.234976 0.000000 23 O 2.234450 4.438923 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 0.849518 -0.702765 1.434293 2 6 0 1.307603 -1.357409 0.293493 3 6 0 1.299495 1.357106 0.299969 4 6 0 0.844182 0.694380 1.437807 5 1 0 0.354840 -1.261893 2.243058 6 1 0 0.344626 1.246365 2.248420 7 6 0 -0.278604 -0.704206 -1.027421 8 1 0 0.140616 -1.348755 -1.804113 9 6 0 -0.277248 0.704198 -1.025589 10 1 0 0.142446 1.348503 -1.802277 11 1 0 1.146876 2.443965 0.196867 12 1 0 1.160336 -2.444563 0.186216 13 6 0 2.401918 0.766038 -0.510145 14 1 0 2.360331 1.156596 -1.561512 15 1 0 3.373504 1.130238 -0.072387 16 6 0 2.401577 -0.757065 -0.521791 17 1 0 2.345406 -1.131551 -1.578458 18 1 0 3.378510 -1.129621 -0.103694 19 6 0 -1.466691 1.139515 -0.242260 20 6 0 -1.467160 -1.139892 -0.243556 21 8 0 -2.153679 -0.000199 0.220337 22 8 0 -1.948940 -2.219904 0.058757 23 8 0 -1.951759 2.219017 0.055792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577397 0.8579529 0.6509079 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 468.6128135634 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) = -0.515002988568E-01 A.U. after 12 cycles Convg = 0.3314D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014597 -0.000137343 -0.000095740 2 6 0.000113651 -0.000090386 0.000161033 3 6 -0.000293059 -0.000177732 -0.000097346 4 6 0.000116468 0.000323440 -0.000005609 5 1 -0.000003175 -0.000039796 0.000010973 6 1 -0.000007308 0.000001284 0.000007209 7 6 0.000000785 0.000017934 0.000183839 8 1 -0.000015361 0.000010557 -0.000006056 9 6 0.000123173 -0.000062398 -0.000003965 10 1 -0.000079868 0.000058371 0.000022361 11 1 -0.000001883 -0.000017447 -0.000033961 12 1 0.000049535 -0.000024608 -0.000019644 13 6 0.000126885 -0.000025135 0.000345677 14 1 0.000027989 0.000018147 -0.000017961 15 1 0.000053603 0.000026279 0.000077023 16 6 -0.000099584 0.000130533 -0.000282682 17 1 -0.000017853 -0.000048800 -0.000019405 18 1 -0.000055300 0.000077445 -0.000019090 19 6 0.000393481 -0.000158151 0.000009685 20 6 -0.000295188 -0.000144424 -0.000040184 21 8 0.000032634 -0.000150497 -0.000121414 22 8 0.000070553 0.000160019 0.000005599 23 8 -0.000254777 0.000252706 -0.000060342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393481 RMS 0.000129019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000306081 RMS 0.000055917 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 48 49 50 51 52 53 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07421 0.00105 0.00301 0.00697 0.00828 Eigenvalues --- 0.01058 0.01473 0.01510 0.01750 0.01956 Eigenvalues --- 0.02358 0.02613 0.02748 0.02955 0.03299 Eigenvalues --- 0.03487 0.03604 0.03728 0.03886 0.04185 Eigenvalues --- 0.04345 0.04431 0.04790 0.05238 0.05640 Eigenvalues --- 0.06195 0.06509 0.07061 0.07436 0.07602 Eigenvalues --- 0.07750 0.08534 0.09446 0.09633 0.09849 Eigenvalues --- 0.10645 0.12225 0.15096 0.17259 0.22749 Eigenvalues --- 0.28607 0.29880 0.32722 0.34098 0.35573 Eigenvalues --- 0.36728 0.37774 0.39746 0.39849 0.39900 Eigenvalues --- 0.40051 0.40222 0.40226 0.40635 0.42647 Eigenvalues --- 0.44476 0.45654 0.46936 0.51584 0.57797 Eigenvalues --- 0.61591 1.11193 1.14698 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.60996 0.60541 -0.16575 -0.12836 0.12426 R1 D54 D79 D60 D58 1 -0.10782 -0.10057 0.09920 -0.09716 0.09580 RFO step: Lambda0=3.306142105D-08 Lambda=-5.99804432D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00429460 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63197 0.00003 0.00000 0.00041 0.00041 2.63238 R2 2.64025 0.00018 0.00000 0.00017 0.00017 2.64042 R3 2.07993 0.00002 0.00000 -0.00003 -0.00003 2.07990 R4 4.09140 -0.00006 0.00000 -0.00319 -0.00319 4.08820 R5 2.08307 0.00004 0.00000 0.00006 0.00006 2.08314 R6 2.81682 -0.00008 0.00000 -0.00015 -0.00015 2.81667 R7 2.63289 -0.00015 0.00000 -0.00040 -0.00040 2.63249 R8 4.08352 0.00006 0.00000 0.00186 0.00186 4.08538 R9 2.08315 -0.00001 0.00000 0.00002 0.00002 2.08317 R10 2.81625 0.00024 0.00000 0.00043 0.00043 2.81668 R11 2.07985 0.00000 0.00000 0.00003 0.00003 2.07988 R12 2.06529 -0.00002 0.00000 -0.00001 -0.00001 2.06528 R13 2.66150 -0.00001 0.00000 0.00010 0.00010 2.66160 R14 2.81368 0.00013 0.00000 0.00040 0.00040 2.81408 R15 2.06536 0.00002 0.00000 0.00000 0.00000 2.06535 R16 2.81428 0.00007 0.00000 -0.00001 -0.00001 2.81427 R17 2.12091 0.00003 0.00000 0.00015 0.00015 2.12105 R18 2.12815 0.00002 0.00000 -0.00009 -0.00009 2.12806 R19 2.87833 -0.00010 0.00000 -0.00033 -0.00033 2.87800 R20 2.12116 -0.00002 0.00000 -0.00005 -0.00005 2.12111 R21 2.12794 -0.00001 0.00000 0.00009 0.00009 2.12802 R22 4.30746 -0.00002 0.00000 -0.00068 -0.00068 4.30678 R23 2.66237 0.00015 0.00000 -0.00023 -0.00023 2.66214 R24 2.30628 0.00031 0.00000 0.00016 0.00016 2.30644 R25 2.66271 0.00001 0.00000 -0.00010 -0.00010 2.66261 R26 2.30665 -0.00015 0.00000 -0.00006 -0.00006 2.30659 A1 2.06387 -0.00006 0.00000 -0.00053 -0.00053 2.06334 A2 2.10705 0.00000 0.00000 0.00008 0.00008 2.10713 A3 2.09952 0.00007 0.00000 0.00051 0.00051 2.10003 A4 1.68802 0.00001 0.00000 0.00064 0.00064 1.68866 A5 2.09363 0.00000 0.00000 0.00031 0.00032 2.09394 A6 2.09449 -0.00002 0.00000 -0.00133 -0.00133 2.09315 A7 1.71156 0.00000 0.00000 -0.00046 -0.00046 1.71110 A8 1.65338 -0.00005 0.00000 0.00129 0.00129 1.65466 A9 2.02866 0.00003 0.00000 0.00044 0.00044 2.02910 A10 1.68987 -0.00001 0.00000 -0.00103 -0.00103 1.68885 A11 2.09453 -0.00005 0.00000 -0.00057 -0.00057 2.09396 A12 2.09096 0.00008 0.00000 0.00184 0.00183 2.09280 A13 1.71076 0.00001 0.00000 0.00026 0.00027 1.71102 A14 1.65738 -0.00003 0.00000 -0.00153 -0.00154 1.65584 A15 2.02930 -0.00001 0.00000 -0.00036 -0.00036 2.02895 A16 2.06276 0.00003 0.00000 0.00040 0.00039 2.06315 A17 2.10030 -0.00001 0.00000 -0.00019 -0.00018 2.10012 A18 2.10745 -0.00001 0.00000 -0.00019 -0.00019 2.10726 A19 1.54542 -0.00001 0.00000 0.00097 0.00097 1.54639 A20 1.87570 0.00002 0.00000 0.00158 0.00157 1.87727 A21 1.74706 -0.00001 0.00000 -0.00199 -0.00199 1.74508 A22 2.20224 0.00000 0.00000 -0.00034 -0.00034 2.20190 A23 2.10339 0.00002 0.00000 0.00011 0.00011 2.10350 A24 1.86784 -0.00002 0.00000 -0.00015 -0.00015 1.86769 A25 1.87931 -0.00001 0.00000 -0.00152 -0.00152 1.87779 A26 1.54841 -0.00004 0.00000 -0.00109 -0.00108 1.54732 A27 1.74345 0.00003 0.00000 0.00265 0.00266 1.74611 A28 2.20057 0.00003 0.00000 0.00081 0.00081 2.20138 A29 1.86734 -0.00001 0.00000 -0.00017 -0.00017 1.86717 A30 2.10385 -0.00002 0.00000 -0.00053 -0.00053 2.10332 A31 1.92175 0.00004 0.00000 -0.00036 -0.00036 1.92139 A32 1.87405 0.00010 0.00000 0.00120 0.00121 1.87526 A33 1.98296 -0.00018 0.00000 -0.00090 -0.00091 1.98204 A34 1.85831 -0.00004 0.00000 -0.00047 -0.00047 1.85784 A35 1.91857 0.00007 0.00000 0.00035 0.00036 1.91893 A36 1.90345 0.00002 0.00000 0.00022 0.00022 1.90368 A37 1.98092 0.00020 0.00000 0.00100 0.00098 1.98190 A38 1.92175 -0.00012 0.00000 -0.00049 -0.00048 1.92127 A39 1.87590 0.00000 0.00000 -0.00028 -0.00027 1.87563 A40 1.91859 -0.00001 0.00000 0.00026 0.00027 1.91886 A41 1.90478 -0.00012 0.00000 -0.00093 -0.00092 1.90386 A42 1.85726 0.00005 0.00000 0.00037 0.00037 1.85763 A43 1.27402 0.00002 0.00000 0.00026 0.00026 1.27428 A44 1.90254 0.00005 0.00000 0.00041 0.00041 1.90296 A45 2.35244 -0.00008 0.00000 -0.00060 -0.00060 2.35185 A46 2.65639 0.00006 0.00000 0.00033 0.00033 2.65672 A47 2.02812 0.00003 0.00000 0.00018 0.00018 2.02830 A48 1.27398 0.00000 0.00000 0.00007 0.00007 1.27404 A49 1.90242 0.00007 0.00000 0.00018 0.00018 1.90259 A50 2.35233 -0.00001 0.00000 -0.00027 -0.00027 2.35206 A51 2.65674 0.00001 0.00000 0.00019 0.00019 2.65693 A52 2.02842 -0.00006 0.00000 0.00009 0.00009 2.02851 D1 -1.14880 -0.00001 0.00000 -0.00059 -0.00059 -1.14938 D2 -2.95261 -0.00002 0.00000 -0.00052 -0.00052 -2.95314 D3 0.58666 -0.00006 0.00000 0.00103 0.00103 0.58768 D4 1.82240 0.00002 0.00000 -0.00016 -0.00015 1.82224 D5 0.01858 0.00001 0.00000 -0.00009 -0.00009 0.01849 D6 -2.72534 -0.00004 0.00000 0.00146 0.00146 -2.72388 D7 -0.00160 -0.00001 0.00000 0.00155 0.00155 -0.00005 D8 2.97087 0.00000 0.00000 0.00164 0.00165 2.97251 D9 -2.97356 -0.00002 0.00000 0.00116 0.00116 -2.97240 D10 -0.00109 -0.00001 0.00000 0.00126 0.00126 0.00017 D11 -3.04752 -0.00001 0.00000 -0.00371 -0.00371 -3.05124 D12 1.00746 -0.00001 0.00000 -0.00405 -0.00405 1.00341 D13 -0.93991 0.00001 0.00000 -0.00356 -0.00356 -0.94348 D14 -0.92461 0.00000 0.00000 -0.00334 -0.00334 -0.92794 D15 3.13038 0.00000 0.00000 -0.00367 -0.00367 3.12670 D16 1.18301 0.00002 0.00000 -0.00319 -0.00319 1.17982 D17 1.12385 0.00002 0.00000 -0.00271 -0.00270 1.12115 D18 -1.10435 0.00003 0.00000 -0.00304 -0.00304 -1.10739 D19 -3.05172 0.00004 0.00000 -0.00255 -0.00255 -3.05427 D20 -0.55348 0.00003 0.00000 -0.00789 -0.00789 -0.56137 D21 -2.71257 -0.00001 0.00000 -0.00859 -0.00859 -2.72116 D22 1.55447 0.00000 0.00000 -0.00863 -0.00863 1.54584 D23 1.20167 0.00001 0.00000 -0.00662 -0.00662 1.19505 D24 -0.95742 -0.00003 0.00000 -0.00732 -0.00732 -0.96474 D25 -2.97357 -0.00002 0.00000 -0.00735 -0.00736 -2.98092 D26 2.97151 -0.00001 0.00000 -0.00639 -0.00639 2.96512 D27 0.81242 -0.00004 0.00000 -0.00709 -0.00709 0.80533 D28 -1.20373 -0.00004 0.00000 -0.00712 -0.00713 -1.21086 D29 1.15060 0.00000 0.00000 -0.00033 -0.00033 1.15027 D30 -1.82114 -0.00001 0.00000 -0.00042 -0.00043 -1.82157 D31 2.95486 -0.00002 0.00000 -0.00081 -0.00080 2.95405 D32 -0.01689 -0.00003 0.00000 -0.00090 -0.00090 -0.01779 D33 -0.58990 0.00002 0.00000 0.00168 0.00169 -0.58821 D34 2.72154 0.00001 0.00000 0.00159 0.00159 2.72313 D35 -1.00020 -0.00005 0.00000 -0.00437 -0.00437 -1.00457 D36 3.05466 -0.00006 0.00000 -0.00449 -0.00449 3.05017 D37 0.94628 -0.00004 0.00000 -0.00395 -0.00395 0.94233 D38 -3.12431 0.00001 0.00000 -0.00360 -0.00360 -3.12791 D39 0.93055 -0.00001 0.00000 -0.00372 -0.00372 0.92683 D40 -1.17783 0.00001 0.00000 -0.00317 -0.00318 -1.18101 D41 1.10908 0.00003 0.00000 -0.00296 -0.00297 1.10611 D42 -1.11925 0.00001 0.00000 -0.00308 -0.00309 -1.12233 D43 3.05556 0.00003 0.00000 -0.00254 -0.00254 3.05302 D44 2.73239 -0.00004 0.00000 -0.00896 -0.00896 2.72344 D45 -1.53443 -0.00002 0.00000 -0.00903 -0.00903 -1.54346 D46 0.57184 -0.00003 0.00000 -0.00848 -0.00848 0.56336 D47 0.97336 -0.00002 0.00000 -0.00720 -0.00719 0.96616 D48 2.98972 0.00000 0.00000 -0.00727 -0.00727 2.98245 D49 -1.18720 -0.00002 0.00000 -0.00672 -0.00672 -1.19392 D50 -0.79778 -0.00001 0.00000 -0.00663 -0.00663 -0.80441 D51 1.21859 0.00001 0.00000 -0.00670 -0.00670 1.21188 D52 -2.95833 0.00000 0.00000 -0.00616 -0.00615 -2.96449 D53 -0.00443 0.00002 0.00000 0.00500 0.00500 0.00057 D54 1.77097 -0.00002 0.00000 0.00272 0.00272 1.77368 D55 -1.86520 0.00000 0.00000 0.00271 0.00271 -1.86248 D56 -1.77373 0.00003 0.00000 0.00260 0.00261 -1.77112 D57 0.00167 -0.00002 0.00000 0.00032 0.00032 0.00199 D58 2.64869 0.00000 0.00000 0.00031 0.00031 2.64900 D59 1.85912 0.00001 0.00000 0.00335 0.00335 1.86247 D60 -2.64867 -0.00003 0.00000 0.00107 0.00107 -2.64760 D61 -0.00165 -0.00002 0.00000 0.00106 0.00106 -0.00059 D62 1.95456 0.00002 0.00000 0.00018 0.00018 1.95474 D63 1.94820 0.00005 0.00000 -0.00008 -0.00009 1.94811 D64 -1.20128 0.00001 0.00000 -0.00018 -0.00018 -1.20147 D65 -2.68270 0.00000 0.00000 0.00015 0.00015 -2.68255 D66 -2.68906 0.00003 0.00000 -0.00011 -0.00011 -2.68917 D67 0.44464 -0.00001 0.00000 -0.00021 -0.00021 0.44443 D68 0.00108 0.00001 0.00000 -0.00069 -0.00069 0.00038 D69 -0.00528 0.00004 0.00000 -0.00096 -0.00096 -0.00624 D70 3.12842 0.00000 0.00000 -0.00106 -0.00106 3.12736 D71 -1.95475 0.00001 0.00000 -0.00004 -0.00004 -1.95479 D72 -1.94776 -0.00001 0.00000 -0.00018 -0.00018 -1.94794 D73 1.20809 -0.00004 0.00000 0.00020 0.00021 1.20830 D74 0.00107 0.00001 0.00000 -0.00069 -0.00069 0.00038 D75 0.00807 -0.00001 0.00000 -0.00083 -0.00083 0.00723 D76 -3.11927 -0.00004 0.00000 -0.00044 -0.00045 -3.11972 D77 2.68106 0.00004 0.00000 -0.00025 -0.00025 2.68081 D78 2.68805 0.00002 0.00000 -0.00039 -0.00039 2.68766 D79 -0.43929 -0.00001 0.00000 0.00000 0.00000 -0.43929 D80 -0.01220 0.00003 0.00000 0.01093 0.01093 -0.00127 D81 2.14862 0.00000 0.00000 0.01122 0.01122 2.15984 D82 -2.10379 -0.00002 0.00000 0.01129 0.01129 -2.09251 D83 -2.17448 0.00005 0.00000 0.01179 0.01179 -2.16269 D84 -0.01367 0.00002 0.00000 0.01208 0.01208 -0.00159 D85 2.01710 0.00000 0.00000 0.01215 0.01215 2.02925 D86 2.07745 0.00005 0.00000 0.01203 0.01203 2.08947 D87 -2.04492 0.00002 0.00000 0.01232 0.01231 -2.03261 D88 -0.01415 0.00001 0.00000 0.01238 0.01238 -0.00177 D89 -0.00102 -0.00001 0.00000 0.00066 0.00066 -0.00036 D90 -3.12091 0.00001 0.00000 0.00122 0.00122 -3.11968 D91 3.10824 0.00006 0.00000 0.00024 0.00024 3.10848 D92 -0.01165 0.00008 0.00000 0.00081 0.00081 -0.01085 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.019493 0.001800 NO RMS Displacement 0.004295 0.001200 NO Predicted change in Energy=-2.991052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185997 0.201462 -0.803058 2 6 0 -2.115715 -0.124147 0.026948 3 6 0 -2.713995 2.499910 -0.326146 4 6 0 -3.494008 1.552158 -0.984893 5 1 0 -3.670232 -0.567405 -1.424153 6 1 0 -4.223326 1.857695 -1.750474 7 6 0 -0.563918 0.740033 -1.208100 8 1 0 0.176782 0.335812 -0.513550 9 6 0 -0.875421 2.101338 -1.391305 10 1 0 -0.418385 2.943420 -0.865446 11 1 0 -2.811836 3.567729 -0.581879 12 1 0 -1.733899 -1.157924 0.053364 13 6 0 -2.150042 2.193172 1.019040 14 1 0 -1.240317 2.822751 1.208360 15 1 0 -2.916157 2.501577 1.784614 16 6 0 -1.813462 0.721087 1.216849 17 1 0 -0.734038 0.610405 1.504021 18 1 0 -2.415451 0.318425 2.079157 19 6 0 -1.349941 2.253897 -2.794662 20 6 0 -0.846590 0.051060 -2.497661 21 8 0 -1.326969 0.995136 -3.426756 22 8 0 -0.747425 -1.097671 -2.898204 23 8 0 -1.722016 3.193868 -3.478531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392996 0.000000 3 C 2.394388 2.714459 0.000000 4 C 1.397252 2.394475 1.393055 0.000000 5 H 1.100636 2.172257 3.395354 2.171762 0.000000 6 H 2.171809 3.395432 2.172379 1.100624 2.508687 7 C 2.707289 2.163383 2.915106 3.048737 3.377167 8 H 3.377891 2.399842 3.615942 3.895685 4.055184 9 C 3.048660 2.915914 2.161892 2.706246 3.864485 10 H 3.896396 3.617633 2.399453 3.377771 4.817942 11 H 3.394210 3.805943 1.102365 2.165711 4.306461 12 H 2.165636 1.102350 3.805833 3.394187 2.506224 13 C 2.891393 2.520990 1.490522 2.496576 3.987601 14 H 3.834401 3.293366 2.151897 3.391738 4.932319 15 H 3.472663 3.259528 2.120420 2.984204 4.503717 16 C 2.496775 1.490517 2.521111 2.891812 3.476018 17 H 3.391453 2.151823 3.292411 3.833931 4.310763 18 H 2.985730 2.120677 3.260902 3.474734 3.825226 19 C 3.398540 3.768685 2.831031 2.892183 3.901512 20 C 2.892599 2.831083 3.768229 3.398616 3.083484 21 O 3.312053 3.715237 3.715100 3.311952 3.455841 22 O 3.467566 3.372904 4.839986 4.269200 3.316143 23 O 4.272691 4.842790 3.376853 3.471801 4.707780 6 7 8 9 10 6 H 0.000000 7 C 3.864532 0.000000 8 H 4.817371 1.092900 0.000000 9 C 3.375920 1.408457 2.234875 0.000000 10 H 4.054584 2.234616 2.697717 1.092937 0.000000 11 H 2.506419 3.666218 4.402476 2.560307 2.489735 12 H 4.306395 2.561716 2.490651 3.666994 4.404068 13 C 3.475811 3.096378 3.348542 2.728160 2.666983 14 H 4.310960 3.261060 3.340361 2.722470 2.234011 15 H 3.823627 4.194330 4.420223 3.796216 3.668366 16 C 3.988023 2.728021 2.665293 3.096365 3.349770 17 H 4.931795 2.720541 2.230603 3.259721 3.340206 18 H 4.505978 3.796312 3.666347 4.194589 4.421488 19 C 3.082798 2.329549 3.348642 1.489246 2.250580 20 C 3.901867 1.489146 2.250571 2.329914 3.348617 21 O 3.455838 2.360034 3.344061 2.360221 3.343897 22 O 4.704610 2.503453 2.931826 3.538473 4.535503 23 O 3.320857 3.537988 4.534869 2.503370 2.930937 11 12 13 14 15 11 H 0.000000 12 H 4.888484 0.000000 13 C 2.211407 3.512200 0.000000 14 H 2.495920 4.174136 1.122413 0.000000 15 H 2.597663 4.217452 1.126121 1.801017 0.000000 16 C 3.512198 2.211495 1.522973 2.178430 2.169893 17 H 4.173007 2.496220 2.178400 2.288714 2.901191 18 H 4.218555 2.597683 2.170015 2.900151 2.259118 19 C 2.959678 4.460852 3.897200 4.044724 4.846044 20 C 4.460872 2.959171 4.319123 4.644555 5.350329 21 O 4.112954 4.112480 4.677376 4.983170 5.652722 22 O 5.602955 3.112638 5.304883 5.698817 6.291801 23 O 3.117383 5.604688 4.627391 4.726173 5.441134 16 17 18 19 20 16 C 0.000000 17 H 1.122442 0.000000 18 H 1.126101 1.800884 0.000000 19 C 4.319326 4.643175 5.351212 0.000000 20 C 3.896327 4.042153 4.845624 2.279049 0.000000 21 O 4.677055 4.981180 5.653124 1.408741 1.408993 22 O 4.623632 4.722000 5.437073 3.406869 1.220594 23 O 5.307504 5.698791 6.295786 1.220518 3.406717 21 22 23 21 O 0.000000 22 O 2.234967 0.000000 23 O 2.234540 4.438909 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 0.847218 -0.698839 1.435744 2 6 0 1.304720 -1.356553 0.296209 3 6 0 1.302557 1.357905 0.297516 4 6 0 0.846041 0.698412 1.436491 5 1 0 0.350519 -1.255366 2.245045 6 1 0 0.348573 1.253319 2.246415 7 6 0 -0.277173 -0.703147 -1.027006 8 1 0 0.143217 -1.346797 -1.803805 9 6 0 -0.277989 0.705309 -1.025272 10 1 0 0.140287 1.350917 -1.801639 11 1 0 1.151996 2.444922 0.192948 12 1 0 1.155132 -2.443560 0.190306 13 6 0 2.401448 0.763370 -0.515272 14 1 0 2.352788 1.147316 -1.568852 15 1 0 3.375567 1.131345 -0.086512 16 6 0 2.402119 -0.759602 -0.516812 17 1 0 2.352123 -1.141396 -1.571140 18 1 0 3.377241 -1.127769 -0.090555 19 6 0 -1.467986 1.138596 -0.241675 20 6 0 -1.465938 -1.140452 -0.243962 21 8 0 -2.153896 -0.001855 0.220335 22 8 0 -1.946698 -2.221207 0.057180 23 8 0 -1.954098 2.217696 0.056489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578323 0.8579482 0.6509006 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 468.6161240691 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) = -0.515035652745E-01 A.U. after 12 cycles Convg = 0.7794D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051752 -0.000045960 -0.000019568 2 6 -0.000042415 -0.000005014 0.000031121 3 6 -0.000069311 0.000031012 0.000015136 4 6 0.000023905 0.000036489 -0.000010121 5 1 -0.000006954 -0.000004652 0.000006330 6 1 -0.000003897 0.000001588 0.000003020 7 6 0.000026650 -0.000007630 0.000044749 8 1 0.000005184 0.000001279 -0.000004015 9 6 0.000030477 -0.000108378 0.000014281 10 1 -0.000045467 0.000021749 0.000017432 11 1 0.000003185 0.000002007 -0.000008745 12 1 0.000010420 -0.000001736 -0.000005167 13 6 0.000009512 -0.000009953 0.000015173 14 1 0.000003899 -0.000001224 -0.000008253 15 1 0.000008841 0.000010752 0.000010421 16 6 0.000028839 0.000012733 -0.000026756 17 1 -0.000002578 -0.000002865 0.000006636 18 1 -0.000012135 -0.000001120 -0.000004724 19 6 0.000321430 0.000167759 -0.000036997 20 6 -0.000223620 -0.000120175 0.000078492 21 8 0.000043677 -0.000167479 -0.000082360 22 8 0.000063158 0.000083027 -0.000021664 23 8 -0.000224552 0.000107791 -0.000014421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321430 RMS 0.000071363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159550 RMS 0.000023500 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 48 49 50 51 52 53 54 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07279 0.00112 0.00385 0.00685 0.00835 Eigenvalues --- 0.01056 0.01328 0.01482 0.01739 0.01855 Eigenvalues --- 0.02342 0.02604 0.02749 0.02831 0.03295 Eigenvalues --- 0.03491 0.03590 0.03730 0.03831 0.04180 Eigenvalues --- 0.04290 0.04411 0.04772 0.05217 0.05624 Eigenvalues --- 0.06200 0.06540 0.07050 0.07444 0.07589 Eigenvalues --- 0.07724 0.08520 0.09443 0.09637 0.09872 Eigenvalues --- 0.10646 0.12256 0.15141 0.17266 0.22723 Eigenvalues --- 0.28619 0.29945 0.32729 0.34082 0.35501 Eigenvalues --- 0.36759 0.37707 0.39743 0.39850 0.39901 Eigenvalues --- 0.40052 0.40223 0.40226 0.40635 0.42619 Eigenvalues --- 0.44482 0.45660 0.46940 0.51598 0.57720 Eigenvalues --- 0.61585 1.11105 1.14456 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.61240 0.60016 -0.16562 -0.12816 0.12405 R1 D54 D58 D65 D60 1 -0.10815 -0.10072 0.09913 -0.09811 -0.09606 RFO step: Lambda0=7.355606263D-09 Lambda=-7.43834320D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058995 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 -0.00002 0.00000 0.00001 0.00001 2.63239 R2 2.64042 0.00004 0.00000 0.00006 0.00006 2.64048 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R4 4.08820 0.00000 0.00000 -0.00052 -0.00052 4.08768 R5 2.08314 0.00001 0.00000 0.00001 0.00001 2.08315 R6 2.81667 0.00000 0.00000 -0.00001 -0.00001 2.81665 R7 2.63249 -0.00001 0.00000 -0.00005 -0.00005 2.63244 R8 4.08538 0.00001 0.00000 0.00045 0.00045 4.08583 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81668 0.00002 0.00000 -0.00001 -0.00001 2.81666 R11 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R12 2.06528 0.00000 0.00000 0.00001 0.00001 2.06530 R13 2.66160 0.00000 0.00000 0.00005 0.00005 2.66165 R14 2.81408 0.00002 0.00000 0.00007 0.00007 2.81415 R15 2.06535 0.00001 0.00000 -0.00002 -0.00002 2.06533 R16 2.81427 0.00005 0.00000 -0.00008 -0.00008 2.81419 R17 2.12105 0.00000 0.00000 0.00002 0.00002 2.12107 R18 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R19 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R20 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12110 R21 2.12802 0.00000 0.00000 0.00001 0.00001 2.12803 R22 4.30678 0.00006 0.00000 0.00006 0.00006 4.30684 R23 2.66214 0.00015 0.00000 0.00011 0.00011 2.66224 R24 2.30644 0.00016 0.00000 0.00001 0.00001 2.30646 R25 2.66261 -0.00001 0.00000 -0.00002 -0.00002 2.66259 R26 2.30659 -0.00007 0.00000 -0.00001 -0.00001 2.30658 A1 2.06334 0.00000 0.00000 -0.00002 -0.00002 2.06332 A2 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A3 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 A4 1.68866 0.00000 0.00000 0.00009 0.00009 1.68875 A5 2.09394 0.00000 0.00000 0.00006 0.00006 2.09400 A6 2.09315 0.00001 0.00000 -0.00022 -0.00022 2.09293 A7 1.71110 0.00000 0.00000 0.00006 0.00006 1.71116 A8 1.65466 -0.00001 0.00000 0.00014 0.00014 1.65481 A9 2.02910 0.00000 0.00000 0.00004 0.00004 2.02915 A10 1.68885 -0.00001 0.00000 -0.00010 -0.00010 1.68875 A11 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A12 2.09280 0.00000 0.00000 0.00015 0.00015 2.09295 A13 1.71102 0.00000 0.00000 -0.00003 -0.00003 1.71099 A14 1.65584 -0.00001 0.00000 -0.00032 -0.00032 1.65552 A15 2.02895 0.00000 0.00000 0.00002 0.00002 2.02897 A16 2.06315 0.00000 0.00000 0.00009 0.00009 2.06324 A17 2.10012 0.00000 0.00000 -0.00003 -0.00003 2.10009 A18 2.10726 0.00000 0.00000 -0.00004 -0.00004 2.10721 A19 1.54639 0.00000 0.00000 0.00008 0.00008 1.54647 A20 1.87727 0.00000 0.00000 0.00032 0.00032 1.87759 A21 1.74508 -0.00001 0.00000 -0.00020 -0.00020 1.74487 A22 2.20190 0.00000 0.00000 -0.00001 -0.00001 2.20189 A23 2.10350 0.00001 0.00000 -0.00006 -0.00006 2.10344 A24 1.86769 -0.00001 0.00000 -0.00004 -0.00004 1.86765 A25 1.87779 0.00000 0.00000 -0.00028 -0.00028 1.87751 A26 1.54732 -0.00002 0.00000 -0.00020 -0.00020 1.54712 A27 1.74611 0.00000 0.00000 0.00010 0.00010 1.74621 A28 2.20138 0.00001 0.00000 0.00014 0.00014 2.20152 A29 1.86717 0.00002 0.00000 0.00004 0.00004 1.86721 A30 2.10332 -0.00002 0.00000 0.00002 0.00002 2.10334 A31 1.92139 0.00000 0.00000 -0.00008 -0.00008 1.92132 A32 1.87526 0.00000 0.00000 0.00012 0.00012 1.87538 A33 1.98204 -0.00001 0.00000 0.00000 0.00000 1.98204 A34 1.85784 0.00000 0.00000 -0.00007 -0.00007 1.85777 A35 1.91893 0.00000 0.00000 0.00002 0.00002 1.91895 A36 1.90368 0.00000 0.00000 0.00000 0.00000 1.90368 A37 1.98190 0.00001 0.00000 0.00008 0.00008 1.98198 A38 1.92127 0.00000 0.00000 -0.00001 -0.00001 1.92126 A39 1.87563 0.00000 0.00000 -0.00008 -0.00008 1.87555 A40 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A41 1.90386 -0.00001 0.00000 -0.00005 -0.00005 1.90381 A42 1.85763 0.00000 0.00000 0.00007 0.00007 1.85770 A43 1.27428 -0.00002 0.00000 0.00001 0.00000 1.27429 A44 1.90296 -0.00002 0.00000 -0.00001 -0.00001 1.90295 A45 2.35185 -0.00001 0.00000 0.00008 0.00008 2.35192 A46 2.65672 0.00003 0.00000 -0.00003 -0.00003 2.65669 A47 2.02830 0.00003 0.00000 -0.00006 -0.00006 2.02825 A48 1.27404 0.00001 0.00000 -0.00001 -0.00001 1.27403 A49 1.90259 0.00005 0.00000 0.00001 0.00001 1.90261 A50 2.35206 0.00000 0.00000 -0.00005 -0.00005 2.35200 A51 2.65693 -0.00001 0.00000 0.00006 0.00006 2.65699 A52 2.02851 -0.00005 0.00000 0.00004 0.00004 2.02855 D1 -1.14938 -0.00001 0.00000 -0.00001 -0.00001 -1.14939 D2 -2.95314 0.00000 0.00000 -0.00015 -0.00015 -2.95329 D3 0.58768 -0.00001 0.00000 0.00016 0.00016 0.58785 D4 1.82224 0.00000 0.00000 0.00010 0.00010 1.82235 D5 0.01849 0.00001 0.00000 -0.00004 -0.00004 0.01845 D6 -2.72388 0.00000 0.00000 0.00028 0.00028 -2.72360 D7 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00009 D8 2.97251 0.00001 0.00000 0.00019 0.00019 2.97270 D9 -2.97240 -0.00001 0.00000 0.00002 0.00002 -2.97237 D10 0.00017 0.00000 0.00000 0.00007 0.00007 0.00024 D11 -3.05124 0.00001 0.00000 -0.00036 -0.00036 -3.05160 D12 1.00341 0.00000 0.00000 -0.00045 -0.00045 1.00296 D13 -0.94348 0.00001 0.00000 -0.00042 -0.00042 -0.94390 D14 -0.92794 0.00000 0.00000 -0.00027 -0.00027 -0.92821 D15 3.12670 0.00000 0.00000 -0.00035 -0.00035 3.12635 D16 1.17982 0.00001 0.00000 -0.00033 -0.00033 1.17949 D17 1.12115 0.00000 0.00000 -0.00018 -0.00018 1.12097 D18 -1.10739 0.00000 0.00000 -0.00027 -0.00027 -1.10766 D19 -3.05427 0.00001 0.00000 -0.00025 -0.00025 -3.05452 D20 -0.56137 0.00001 0.00000 -0.00102 -0.00102 -0.56239 D21 -2.72116 0.00000 0.00000 -0.00105 -0.00105 -2.72221 D22 1.54584 0.00001 0.00000 -0.00109 -0.00109 1.54475 D23 1.19505 0.00000 0.00000 -0.00087 -0.00087 1.19418 D24 -0.96474 0.00000 0.00000 -0.00090 -0.00090 -0.96564 D25 -2.98092 0.00000 0.00000 -0.00094 -0.00094 -2.98186 D26 2.96512 0.00000 0.00000 -0.00072 -0.00072 2.96440 D27 0.80533 -0.00001 0.00000 -0.00075 -0.00075 0.80458 D28 -1.21086 -0.00001 0.00000 -0.00079 -0.00079 -1.21164 D29 1.15027 0.00000 0.00000 -0.00008 -0.00008 1.15019 D30 -1.82157 -0.00001 0.00000 -0.00013 -0.00013 -1.82170 D31 2.95405 0.00000 0.00000 -0.00018 -0.00018 2.95388 D32 -0.01779 -0.00001 0.00000 -0.00023 -0.00023 -0.01802 D33 -0.58821 0.00001 0.00000 0.00033 0.00033 -0.58788 D34 2.72313 0.00001 0.00000 0.00028 0.00028 2.72341 D35 -1.00457 0.00000 0.00000 -0.00037 -0.00037 -1.00494 D36 3.05017 -0.00001 0.00000 -0.00038 -0.00038 3.04978 D37 0.94233 0.00002 0.00000 -0.00037 -0.00037 0.94196 D38 -3.12791 0.00000 0.00000 -0.00035 -0.00035 -3.12826 D39 0.92683 -0.00001 0.00000 -0.00036 -0.00036 0.92647 D40 -1.18101 0.00002 0.00000 -0.00035 -0.00035 -1.18136 D41 1.10611 0.00000 0.00000 -0.00029 -0.00029 1.10582 D42 -1.12233 -0.00001 0.00000 -0.00031 -0.00031 -1.12264 D43 3.05302 0.00002 0.00000 -0.00030 -0.00030 3.05272 D44 2.72344 -0.00001 0.00000 -0.00121 -0.00121 2.72223 D45 -1.54346 -0.00001 0.00000 -0.00126 -0.00126 -1.54472 D46 0.56336 -0.00001 0.00000 -0.00117 -0.00117 0.56218 D47 0.96616 0.00000 0.00000 -0.00093 -0.00093 0.96524 D48 2.98245 0.00000 0.00000 -0.00098 -0.00098 2.98147 D49 -1.19392 0.00000 0.00000 -0.00089 -0.00089 -1.19481 D50 -0.80441 0.00000 0.00000 -0.00072 -0.00072 -0.80513 D51 1.21188 0.00000 0.00000 -0.00077 -0.00077 1.21111 D52 -2.96449 0.00000 0.00000 -0.00069 -0.00069 -2.96518 D53 0.00057 0.00000 0.00000 0.00050 0.00050 0.00107 D54 1.77368 -0.00001 0.00000 0.00007 0.00007 1.77375 D55 -1.86248 0.00000 0.00000 0.00048 0.00048 -1.86200 D56 -1.77112 0.00000 0.00000 0.00013 0.00013 -1.77099 D57 0.00199 -0.00001 0.00000 -0.00029 -0.00029 0.00169 D58 2.64900 0.00000 0.00000 0.00012 0.00012 2.64913 D59 1.86247 -0.00001 0.00000 0.00038 0.00038 1.86285 D60 -2.64760 -0.00003 0.00000 -0.00004 -0.00004 -2.64765 D61 -0.00059 -0.00002 0.00000 0.00037 0.00037 -0.00022 D62 1.95474 0.00001 0.00000 0.00001 0.00001 1.95475 D63 1.94811 0.00003 0.00000 0.00024 0.00024 1.94835 D64 -1.20147 0.00000 0.00000 -0.00029 -0.00029 -1.20175 D65 -2.68255 0.00000 0.00000 -0.00003 -0.00003 -2.68258 D66 -2.68917 0.00002 0.00000 0.00019 0.00019 -2.68898 D67 0.44443 -0.00001 0.00000 -0.00033 -0.00033 0.44410 D68 0.00038 0.00001 0.00000 -0.00024 -0.00024 0.00014 D69 -0.00624 0.00003 0.00000 -0.00002 -0.00002 -0.00626 D70 3.12736 0.00000 0.00000 -0.00054 -0.00054 3.12682 D71 -1.95479 0.00000 0.00000 0.00001 0.00001 -1.95477 D72 -1.94794 -0.00001 0.00000 -0.00035 -0.00035 -1.94829 D73 1.20830 -0.00005 0.00000 -0.00170 -0.00170 1.20660 D74 0.00038 0.00001 0.00000 -0.00024 -0.00024 0.00014 D75 0.00723 -0.00001 0.00000 -0.00061 -0.00061 0.00663 D76 -3.11972 -0.00004 0.00000 -0.00196 -0.00196 -3.12167 D77 2.68081 0.00003 0.00000 0.00019 0.00019 2.68099 D78 2.68766 0.00001 0.00000 -0.00018 -0.00018 2.68748 D79 -0.43929 -0.00002 0.00000 -0.00153 -0.00153 -0.44082 D80 -0.00127 0.00000 0.00000 0.00143 0.00143 0.00016 D81 2.15984 0.00000 0.00000 0.00146 0.00146 2.16130 D82 -2.09251 0.00000 0.00000 0.00151 0.00151 -2.09100 D83 -2.16269 0.00000 0.00000 0.00151 0.00151 -2.16118 D84 -0.00159 0.00001 0.00000 0.00154 0.00154 -0.00004 D85 2.02925 0.00001 0.00000 0.00160 0.00160 2.03085 D86 2.08947 0.00000 0.00000 0.00158 0.00158 2.09105 D87 -2.03261 0.00001 0.00000 0.00161 0.00161 -2.03100 D88 -0.00177 0.00001 0.00000 0.00167 0.00167 -0.00010 D89 -0.00036 -0.00001 0.00000 0.00023 0.00023 -0.00013 D90 -3.11968 0.00000 0.00000 0.00069 0.00069 -3.11899 D91 3.10848 0.00006 0.00000 0.00285 0.00285 3.11132 D92 -0.01085 0.00008 0.00000 0.00331 0.00331 -0.00754 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003338 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-3.682540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185915 0.201557 -0.803326 2 6 0 -2.115632 -0.124178 0.026637 3 6 0 -2.714083 2.500010 -0.325946 4 6 0 -3.494026 1.552309 -0.984796 5 1 0 -3.670148 -0.567186 -1.424578 6 1 0 -4.223476 1.857960 -1.750212 7 6 0 -0.563924 0.740289 -1.207843 8 1 0 0.176765 0.336278 -0.513148 9 6 0 -0.875412 2.101568 -1.391469 10 1 0 -0.418649 2.943876 -0.865755 11 1 0 -2.811952 3.567851 -0.581571 12 1 0 -1.733769 -1.157944 0.052943 13 6 0 -2.149527 2.193117 1.018943 14 1 0 -1.239216 2.822096 1.207500 15 1 0 -2.914829 2.502253 1.785033 16 6 0 -1.813882 0.720832 1.216815 17 1 0 -0.734748 0.609559 1.504830 18 1 0 -2.416836 0.318401 2.078564 19 6 0 -1.350062 2.253738 -2.794780 20 6 0 -0.846272 0.051025 -2.497363 21 8 0 -1.326448 0.994874 -3.426775 22 8 0 -0.746536 -1.097713 -2.897723 23 8 0 -1.723783 3.193215 -3.478446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393000 0.000000 3 C 2.394453 2.714557 0.000000 4 C 1.397281 2.394489 1.393029 0.000000 5 H 1.100636 2.172280 3.395400 2.171793 0.000000 6 H 2.171819 3.395449 2.172333 1.100629 2.508694 7 C 2.707158 2.163110 2.915055 3.048708 3.377142 8 H 3.377865 2.399681 3.615768 3.895624 4.055328 9 C 3.048668 2.916010 2.162130 2.706327 3.864439 10 H 3.896406 3.617883 2.399465 3.377658 4.817892 11 H 3.394254 3.806029 1.102364 2.165692 4.306471 12 H 2.165680 1.102353 3.805942 3.394242 2.506317 13 C 2.891554 2.521047 1.490515 2.496654 3.987776 14 H 3.834095 3.292882 2.151843 3.391561 4.931987 15 H 3.473658 3.260186 2.120504 2.984931 4.504838 16 C 2.496616 1.490509 2.521101 2.891596 3.475870 17 H 3.391500 2.151805 3.292919 3.834140 4.310769 18 H 2.985033 2.120614 3.260282 3.473764 3.824533 19 C 3.398190 3.768419 2.831315 2.892167 3.901008 20 C 2.892465 2.830645 3.768461 3.398870 3.083395 21 O 3.312016 3.714989 3.715656 3.312460 3.455684 22 O 3.467733 3.372547 4.840340 4.269732 3.316492 23 O 4.271313 4.841926 3.376312 3.470537 4.706094 6 7 8 9 10 6 H 0.000000 7 C 3.864670 0.000000 8 H 4.817464 1.092907 0.000000 9 C 3.376030 1.408482 2.234898 0.000000 10 H 4.054404 2.234710 2.697854 1.092928 0.000000 11 H 2.506362 3.666190 4.402291 2.560490 2.489579 12 H 4.306471 2.561525 2.490642 3.667086 4.404370 13 C 3.475891 3.095711 3.347654 2.727973 2.666771 14 H 4.310850 3.259421 3.338401 2.721425 2.233058 15 H 3.824347 4.193874 4.419393 3.796042 3.667782 16 C 3.987789 2.727955 2.665207 3.096821 3.350478 17 H 4.932041 2.721189 2.231092 3.261046 3.341950 18 H 4.504855 3.796280 3.666614 4.194853 4.422091 19 C 3.082900 2.329573 3.348686 1.489205 2.250547 20 C 3.902404 1.489183 2.250574 2.329931 3.348671 21 O 3.456668 2.360066 3.344042 2.360228 3.343880 22 O 4.705518 2.503456 2.931725 3.538475 4.535510 23 O 3.319362 3.538044 4.535103 2.503378 2.931160 11 12 13 14 15 11 H 0.000000 12 H 4.888580 0.000000 13 C 2.211412 3.512210 0.000000 14 H 2.496081 4.173524 1.122423 0.000000 15 H 2.597479 4.218066 1.126120 1.800979 0.000000 16 C 3.512243 2.211518 1.522969 2.178449 2.169889 17 H 4.173648 2.496013 2.178381 2.288715 2.900614 18 H 4.217980 2.597944 2.169979 2.900695 2.259063 19 C 2.960120 4.460531 3.897090 4.043954 4.846127 20 C 4.461190 2.958601 4.318732 4.643194 5.350362 21 O 4.113650 4.112052 4.677355 4.982253 5.653148 22 O 5.603391 3.112023 5.304547 5.697411 6.292015 23 O 3.117106 5.603873 4.626874 4.725529 5.440610 16 17 18 19 20 16 C 0.000000 17 H 1.122437 0.000000 18 H 1.126106 1.800934 0.000000 19 C 4.319471 4.644199 5.350983 0.000000 20 C 3.896156 4.042518 4.845335 2.279080 0.000000 21 O 4.677137 4.981897 5.652903 1.408798 1.408980 22 O 4.623392 4.722011 5.436792 3.406914 1.220588 23 O 5.307190 5.699694 6.294858 1.220525 3.406744 21 22 23 21 O 0.000000 22 O 2.234975 0.000000 23 O 2.234557 4.438954 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 0.846726 -0.698151 1.436071 2 6 0 1.304083 -1.356624 0.296910 3 6 0 1.303013 1.357933 0.296893 4 6 0 0.846211 0.699130 1.436122 5 1 0 0.349745 -1.254047 2.245632 6 1 0 0.349032 1.254646 2.245812 7 6 0 -0.277050 -0.703315 -1.026815 8 1 0 0.143391 -1.347238 -1.803370 9 6 0 -0.277990 0.705166 -1.025655 10 1 0 0.140398 1.350614 -1.802083 11 1 0 1.152787 2.444943 0.191786 12 1 0 1.154162 -2.443637 0.191511 13 6 0 2.401340 0.762541 -0.516014 14 1 0 2.351856 1.145376 -1.569969 15 1 0 3.375818 1.130986 -0.088477 16 6 0 2.402028 -0.760428 -0.515915 17 1 0 2.352843 -1.143338 -1.569872 18 1 0 3.376825 -1.128077 -0.088457 19 6 0 -1.467867 1.138719 -0.242101 20 6 0 -1.466002 -1.140360 -0.243838 21 8 0 -2.154121 -0.001624 0.219839 22 8 0 -1.946983 -2.221031 0.057231 23 8 0 -1.953123 2.217919 0.057124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578019 0.8580297 0.6509407 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 468.6201273602 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) = -0.515041622598E-01 A.U. after 10 cycles Convg = 0.8306D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035641 -0.000019233 -0.000026912 2 6 -0.000059478 0.000007943 0.000033821 3 6 -0.000054582 0.000022820 0.000011431 4 6 0.000015606 0.000008987 -0.000009205 5 1 -0.000003938 -0.000001506 0.000003721 6 1 -0.000002241 0.000000087 0.000001869 7 6 0.000034102 0.000012665 0.000008746 8 1 0.000004789 0.000005791 -0.000002823 9 6 0.000038864 -0.000140307 0.000028113 10 1 -0.000035261 0.000017031 0.000015511 11 1 -0.000000669 0.000002130 -0.000005904 12 1 0.000008975 0.000001756 -0.000007559 13 6 0.000002727 -0.000005804 0.000017271 14 1 0.000003169 -0.000003209 -0.000002000 15 1 0.000004228 0.000008013 0.000004106 16 6 0.000042229 0.000012202 -0.000006110 17 1 -0.000001907 -0.000001669 0.000009636 18 1 -0.000005520 -0.000002993 -0.000001255 19 6 0.000216129 0.000130518 -0.000046595 20 6 -0.000164479 -0.000081100 0.000071491 21 8 0.000040335 -0.000141940 -0.000057078 22 8 0.000044803 0.000066707 -0.000021308 23 8 -0.000163522 0.000101110 -0.000018965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216129 RMS 0.000055572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138520 RMS 0.000019680 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 48 49 50 51 52 53 54 55 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07188 0.00193 0.00390 0.00594 0.00827 Eigenvalues --- 0.00858 0.01056 0.01480 0.01690 0.01792 Eigenvalues --- 0.02331 0.02579 0.02741 0.02798 0.03289 Eigenvalues --- 0.03487 0.03577 0.03712 0.03762 0.04172 Eigenvalues --- 0.04238 0.04397 0.04764 0.05139 0.05563 Eigenvalues --- 0.06199 0.06551 0.07034 0.07450 0.07569 Eigenvalues --- 0.07693 0.08500 0.09442 0.09638 0.09935 Eigenvalues --- 0.10626 0.12269 0.15161 0.17232 0.22676 Eigenvalues --- 0.28612 0.30000 0.32740 0.34054 0.35405 Eigenvalues --- 0.36773 0.37693 0.39742 0.39856 0.39903 Eigenvalues --- 0.40052 0.40224 0.40226 0.40635 0.42612 Eigenvalues --- 0.44486 0.45663 0.46949 0.51646 0.57630 Eigenvalues --- 0.61568 1.10907 1.14254 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.61005 0.60147 -0.16519 -0.12876 0.12408 R1 D58 D65 D54 D56 1 -0.10757 0.10241 -0.10176 -0.10071 0.09583 RFO step: Lambda0=2.381639088D-08 Lambda=-1.04533834D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082290 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 -0.00001 0.00000 0.00012 0.00012 2.63251 R2 2.64048 0.00001 0.00000 -0.00012 -0.00012 2.64036 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 4.08768 0.00001 0.00000 -0.00122 -0.00122 4.08647 R5 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R6 2.81665 0.00001 0.00000 0.00005 0.00005 2.81670 R7 2.63244 -0.00001 0.00000 0.00004 0.00004 2.63248 R8 4.08583 0.00002 0.00000 0.00047 0.00047 4.08631 R9 2.08317 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81666 0.00002 0.00000 0.00006 0.00006 2.81673 R11 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R12 2.06530 0.00000 0.00000 0.00003 0.00003 2.06533 R13 2.66165 -0.00003 0.00000 -0.00003 -0.00003 2.66162 R14 2.81415 0.00001 0.00000 0.00007 0.00007 2.81422 R15 2.06533 0.00001 0.00000 -0.00001 -0.00001 2.06533 R16 2.81419 0.00006 0.00000 0.00015 0.00016 2.81435 R17 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 R18 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R19 2.87799 0.00000 0.00000 -0.00003 -0.00003 2.87797 R20 2.12110 0.00000 0.00000 -0.00003 -0.00003 2.12107 R21 2.12803 0.00000 0.00000 0.00003 0.00003 2.12806 R22 4.30684 0.00004 0.00000 0.00004 0.00004 4.30688 R23 2.66224 0.00012 0.00000 0.00011 0.00011 2.66235 R24 2.30646 0.00014 0.00000 0.00005 0.00005 2.30651 R25 2.66259 -0.00001 0.00000 -0.00006 -0.00006 2.66253 R26 2.30658 -0.00005 0.00000 0.00000 0.00000 2.30657 A1 2.06332 0.00000 0.00000 -0.00014 -0.00014 2.06318 A2 2.10716 0.00000 0.00000 0.00004 0.00004 2.10720 A3 2.10003 0.00000 0.00000 0.00011 0.00011 2.10014 A4 1.68875 -0.00001 0.00000 0.00010 0.00010 1.68885 A5 2.09400 -0.00001 0.00000 -0.00002 -0.00002 2.09398 A6 2.09293 0.00001 0.00000 -0.00011 -0.00011 2.09283 A7 1.71116 -0.00001 0.00000 -0.00013 -0.00013 1.71102 A8 1.65481 0.00000 0.00000 0.00056 0.00056 1.65537 A9 2.02915 0.00000 0.00000 -0.00008 -0.00008 2.02907 A10 1.68875 -0.00001 0.00000 -0.00017 -0.00017 1.68858 A11 2.09397 0.00000 0.00000 -0.00014 -0.00014 2.09383 A12 2.09295 0.00001 0.00000 0.00027 0.00027 2.09321 A13 1.71099 0.00000 0.00000 0.00001 0.00001 1.71100 A14 1.65552 0.00000 0.00000 -0.00033 -0.00033 1.65519 A15 2.02897 0.00000 0.00000 0.00006 0.00006 2.02903 A16 2.06324 0.00000 0.00000 0.00003 0.00003 2.06327 A17 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A18 2.10721 0.00000 0.00000 -0.00007 -0.00007 2.10715 A19 1.54647 0.00000 0.00000 0.00017 0.00017 1.54664 A20 1.87759 0.00000 0.00000 0.00016 0.00016 1.87775 A21 1.74487 -0.00001 0.00000 0.00025 0.00025 1.74513 A22 2.20189 0.00000 0.00000 -0.00013 -0.00013 2.20176 A23 2.10344 0.00001 0.00000 -0.00005 -0.00005 2.10339 A24 1.86765 0.00000 0.00000 -0.00011 -0.00011 1.86754 A25 1.87751 0.00001 0.00000 -0.00017 -0.00017 1.87734 A26 1.54712 -0.00001 0.00000 -0.00023 -0.00023 1.54689 A27 1.74621 -0.00001 0.00000 -0.00017 -0.00017 1.74604 A28 2.20152 0.00001 0.00000 0.00030 0.00030 2.20182 A29 1.86721 0.00002 0.00000 0.00011 0.00011 1.86732 A30 2.10334 -0.00002 0.00000 -0.00013 -0.00013 2.10320 A31 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92129 A32 1.87538 0.00000 0.00000 0.00013 0.00013 1.87551 A33 1.98204 0.00000 0.00000 -0.00009 -0.00009 1.98195 A34 1.85777 0.00000 0.00000 -0.00009 -0.00009 1.85768 A35 1.91895 0.00000 0.00000 -0.00005 -0.00005 1.91889 A36 1.90368 0.00000 0.00000 0.00013 0.00013 1.90381 A37 1.98198 0.00000 0.00000 -0.00003 -0.00003 1.98195 A38 1.92126 0.00000 0.00000 0.00012 0.00012 1.92137 A39 1.87555 0.00000 0.00000 -0.00016 -0.00016 1.87539 A40 1.91884 0.00000 0.00000 0.00011 0.00011 1.91895 A41 1.90381 0.00000 0.00000 -0.00006 -0.00006 1.90375 A42 1.85770 0.00000 0.00000 0.00002 0.00002 1.85773 A43 1.27429 -0.00003 0.00000 -0.00009 -0.00009 1.27420 A44 1.90295 -0.00003 0.00000 -0.00010 -0.00010 1.90285 A45 2.35192 0.00000 0.00000 0.00001 0.00001 2.35193 A46 2.65669 0.00003 0.00000 0.00017 0.00017 2.65686 A47 2.02825 0.00003 0.00000 0.00011 0.00012 2.02836 A48 1.27403 0.00001 0.00000 0.00009 0.00009 1.27412 A49 1.90261 0.00004 0.00000 0.00011 0.00011 1.90272 A50 2.35200 0.00000 0.00000 0.00005 0.00004 2.35205 A51 2.65699 -0.00001 0.00000 -0.00015 -0.00015 2.65684 A52 2.02855 -0.00004 0.00000 -0.00017 -0.00017 2.02838 D1 -1.14939 -0.00001 0.00000 -0.00036 -0.00036 -1.14975 D2 -2.95329 0.00000 0.00000 -0.00026 -0.00026 -2.95355 D3 0.58785 -0.00001 0.00000 0.00034 0.00034 0.58819 D4 1.82235 0.00000 0.00000 -0.00028 -0.00028 1.82206 D5 0.01845 0.00001 0.00000 -0.00018 -0.00018 0.01827 D6 -2.72360 0.00000 0.00000 0.00041 0.00041 -2.72318 D7 0.00009 0.00000 0.00000 0.00021 0.00021 0.00030 D8 2.97270 0.00001 0.00000 0.00020 0.00020 2.97290 D9 -2.97237 0.00000 0.00000 0.00015 0.00015 -2.97223 D10 0.00024 0.00000 0.00000 0.00014 0.00014 0.00037 D11 -3.05160 0.00001 0.00000 -0.00007 -0.00007 -3.05167 D12 1.00296 0.00001 0.00000 -0.00003 -0.00003 1.00292 D13 -0.94390 0.00001 0.00000 -0.00007 -0.00007 -0.94397 D14 -0.92821 0.00000 0.00000 -0.00010 -0.00010 -0.92831 D15 3.12635 0.00000 0.00000 -0.00006 -0.00006 3.12629 D16 1.17949 0.00000 0.00000 -0.00010 -0.00010 1.17939 D17 1.12097 -0.00001 0.00000 -0.00009 -0.00009 1.12088 D18 -1.10766 -0.00001 0.00000 -0.00005 -0.00005 -1.10771 D19 -3.05452 0.00000 0.00000 -0.00009 -0.00009 -3.05460 D20 -0.56239 0.00001 0.00000 -0.00134 -0.00134 -0.56374 D21 -2.72221 0.00000 0.00000 -0.00155 -0.00155 -2.72376 D22 1.54475 0.00000 0.00000 -0.00155 -0.00155 1.54320 D23 1.19418 0.00001 0.00000 -0.00091 -0.00091 1.19327 D24 -0.96564 0.00000 0.00000 -0.00112 -0.00112 -0.96676 D25 -2.98186 0.00000 0.00000 -0.00112 -0.00112 -2.98298 D26 2.96440 0.00000 0.00000 -0.00078 -0.00078 2.96361 D27 0.80458 -0.00001 0.00000 -0.00099 -0.00099 0.80359 D28 -1.21164 0.00000 0.00000 -0.00099 -0.00099 -1.21263 D29 1.15019 0.00000 0.00000 -0.00026 -0.00026 1.14993 D30 -1.82170 0.00000 0.00000 -0.00026 -0.00026 -1.82196 D31 2.95388 0.00000 0.00000 -0.00039 -0.00039 2.95349 D32 -0.01802 0.00000 0.00000 -0.00038 -0.00038 -0.01840 D33 -0.58788 0.00001 0.00000 0.00017 0.00017 -0.58771 D34 2.72341 0.00001 0.00000 0.00017 0.00017 2.72358 D35 -1.00494 -0.00001 0.00000 -0.00019 -0.00019 -1.00513 D36 3.04978 -0.00001 0.00000 -0.00039 -0.00039 3.04939 D37 0.94196 0.00002 0.00000 -0.00020 -0.00020 0.94176 D38 -3.12826 0.00000 0.00000 -0.00001 -0.00001 -3.12827 D39 0.92647 0.00000 0.00000 -0.00021 -0.00021 0.92626 D40 -1.18136 0.00002 0.00000 -0.00002 -0.00002 -1.18137 D41 1.10582 0.00000 0.00000 -0.00001 -0.00001 1.10581 D42 -1.12264 0.00000 0.00000 -0.00021 -0.00021 -1.12285 D43 3.05272 0.00002 0.00000 -0.00001 -0.00001 3.05271 D44 2.72223 -0.00001 0.00000 -0.00133 -0.00133 2.72090 D45 -1.54472 -0.00001 0.00000 -0.00137 -0.00137 -1.54609 D46 0.56218 -0.00001 0.00000 -0.00118 -0.00118 0.56100 D47 0.96524 0.00000 0.00000 -0.00099 -0.00099 0.96424 D48 2.98147 0.00000 0.00000 -0.00103 -0.00103 2.98044 D49 -1.19481 0.00001 0.00000 -0.00084 -0.00084 -1.19565 D50 -0.80513 0.00000 0.00000 -0.00085 -0.00085 -0.80597 D51 1.21111 0.00000 0.00000 -0.00089 -0.00089 1.21022 D52 -2.96518 0.00000 0.00000 -0.00069 -0.00069 -2.96587 D53 0.00107 0.00000 0.00000 0.00021 0.00021 0.00127 D54 1.77375 -0.00001 0.00000 -0.00010 -0.00010 1.77366 D55 -1.86200 -0.00001 0.00000 0.00042 0.00042 -1.86158 D56 -1.77099 0.00000 0.00000 -0.00009 -0.00009 -1.77108 D57 0.00169 -0.00001 0.00000 -0.00039 -0.00039 0.00130 D58 2.64913 0.00000 0.00000 0.00013 0.00013 2.64925 D59 1.86285 -0.00001 0.00000 0.00051 0.00051 1.86337 D60 -2.64765 -0.00002 0.00000 0.00021 0.00021 -2.64744 D61 -0.00022 -0.00001 0.00000 0.00073 0.00073 0.00051 D62 1.95475 0.00000 0.00000 -0.00023 -0.00023 1.95452 D63 1.94835 0.00002 0.00000 0.00027 0.00027 1.94862 D64 -1.20175 -0.00001 0.00000 -0.00098 -0.00098 -1.20274 D65 -2.68258 0.00000 0.00000 0.00011 0.00011 -2.68247 D66 -2.68898 0.00002 0.00000 0.00061 0.00061 -2.68837 D67 0.44410 -0.00001 0.00000 -0.00064 -0.00064 0.44346 D68 0.00014 0.00001 0.00000 -0.00048 -0.00048 -0.00033 D69 -0.00626 0.00003 0.00000 0.00002 0.00002 -0.00624 D70 3.12682 0.00000 0.00000 -0.00123 -0.00123 3.12559 D71 -1.95477 0.00000 0.00000 -0.00025 -0.00025 -1.95503 D72 -1.94829 -0.00002 0.00000 -0.00103 -0.00103 -1.94932 D73 1.20660 -0.00004 0.00000 -0.00379 -0.00378 1.20281 D74 0.00014 0.00001 0.00000 -0.00048 -0.00048 -0.00033 D75 0.00663 0.00000 0.00000 -0.00126 -0.00126 0.00537 D76 -3.12167 -0.00002 0.00000 -0.00401 -0.00401 -3.12568 D77 2.68099 0.00002 0.00000 0.00015 0.00015 2.68114 D78 2.68748 0.00001 0.00000 -0.00063 -0.00063 2.68685 D79 -0.44082 -0.00001 0.00000 -0.00338 -0.00338 -0.44420 D80 0.00016 0.00000 0.00000 0.00164 0.00164 0.00181 D81 2.16130 0.00000 0.00000 0.00186 0.00186 2.16315 D82 -2.09100 0.00000 0.00000 0.00191 0.00191 -2.08909 D83 -2.16118 0.00000 0.00000 0.00178 0.00178 -2.15939 D84 -0.00004 0.00000 0.00000 0.00199 0.00199 0.00195 D85 2.03085 0.00000 0.00000 0.00205 0.00205 2.03290 D86 2.09105 0.00000 0.00000 0.00184 0.00184 2.09290 D87 -2.03100 0.00001 0.00000 0.00205 0.00205 -2.02894 D88 -0.00010 0.00000 0.00000 0.00211 0.00211 0.00200 D89 -0.00013 -0.00001 0.00000 0.00045 0.00045 0.00032 D90 -3.11899 0.00000 0.00000 0.00159 0.00158 -3.11741 D91 3.11132 0.00004 0.00000 0.00582 0.00582 3.11714 D92 -0.00754 0.00005 0.00000 0.00696 0.00696 -0.00058 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006463 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-5.108270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185748 0.201757 -0.803702 2 6 0 -2.115439 -0.123937 0.026353 3 6 0 -2.714046 2.500112 -0.325791 4 6 0 -3.493968 1.552470 -0.984794 5 1 0 -3.669813 -0.566941 -1.425132 6 1 0 -4.223508 1.858296 -1.750064 7 6 0 -0.564013 0.740139 -1.207627 8 1 0 0.176721 0.336266 -0.512875 9 6 0 -0.875256 2.101422 -1.391523 10 1 0 -0.418702 2.943945 -0.865980 11 1 0 -2.811893 3.567933 -0.581520 12 1 0 -1.733526 -1.157692 0.052649 13 6 0 -2.148967 2.193236 1.018918 14 1 0 -1.237969 2.821482 1.206668 15 1 0 -2.913426 2.503364 1.785438 16 6 0 -1.814388 0.720747 1.216973 17 1 0 -0.735697 0.608709 1.506293 18 1 0 -2.418699 0.318560 2.077903 19 6 0 -1.350258 2.253500 -2.794813 20 6 0 -0.845895 0.050908 -2.497307 21 8 0 -1.325492 0.994705 -3.427026 22 8 0 -0.745177 -1.097625 -2.898000 23 8 0 -1.727203 3.192431 -3.477505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393065 0.000000 3 C 2.394438 2.714400 0.000000 4 C 1.397219 2.394390 1.393049 0.000000 5 H 1.100632 2.172358 3.395416 2.171802 0.000000 6 H 2.171789 3.395417 2.172315 1.100634 2.508771 7 C 2.706751 2.162465 2.915095 3.048634 3.376649 8 H 3.377702 2.399281 3.615766 3.895616 4.055098 9 C 3.048382 2.915587 2.162380 2.706368 3.864044 10 H 3.896154 3.617606 2.399458 3.377511 4.817540 11 H 3.394152 3.805845 1.102367 2.165628 4.306377 12 H 2.165731 1.102361 3.805807 3.394175 2.506398 13 C 2.891859 2.521031 1.490547 2.496892 3.988099 14 H 3.833848 3.292201 2.151863 3.391523 4.931698 15 H 3.474940 3.260962 2.120626 2.985870 4.506291 16 C 2.496619 1.490536 2.521041 2.891459 3.475840 17 H 3.391819 2.151902 3.293600 3.834613 4.310968 18 H 2.984234 2.120525 3.259470 3.472586 3.823696 19 C 3.397528 3.767849 2.831396 2.891903 3.900160 20 C 2.892397 2.830401 3.768828 3.399216 3.083149 21 O 3.312272 3.714997 3.716448 3.313289 3.455743 22 O 3.468553 3.373059 4.841117 4.270739 3.317297 23 O 4.268572 4.840046 3.374384 3.467642 4.703068 6 7 8 9 10 6 H 0.000000 7 C 3.864765 0.000000 8 H 4.817596 1.092924 0.000000 9 C 3.376159 1.408468 2.234828 0.000000 10 H 4.054231 2.234860 2.698000 1.092924 0.000000 11 H 2.506194 3.666250 4.402295 2.560727 2.489507 12 H 4.306503 2.560824 2.490135 3.666618 4.404097 13 C 3.476085 3.095330 3.347171 2.727819 2.666500 14 H 4.310850 3.258070 3.336836 2.720412 2.232054 15 H 3.825206 4.193703 4.419001 3.795890 3.667122 16 C 3.987629 2.728094 2.665467 3.097174 3.351006 17 H 4.932560 2.722519 2.232436 3.262669 3.343874 18 H 4.503493 3.796353 3.667240 4.194965 4.422565 19 C 3.082735 2.329721 3.348835 1.489287 2.250535 20 C 3.902984 1.489219 2.250588 2.329856 3.348639 21 O 3.457815 2.360167 3.344019 2.360256 3.343765 22 O 4.706805 2.503510 2.931683 3.538403 4.535414 23 O 3.315948 3.538233 4.535597 2.503485 2.931550 11 12 13 14 15 11 H 0.000000 12 H 4.888412 0.000000 13 C 2.211485 3.512120 0.000000 14 H 2.496406 4.172668 1.122435 0.000000 15 H 2.597327 4.218774 1.126113 1.800925 0.000000 16 C 3.512273 2.211497 1.522956 2.178406 2.169969 17 H 4.174513 2.495780 2.178438 2.288759 2.900025 18 H 4.217292 2.598160 2.169934 2.901343 2.259128 19 C 2.960200 4.459951 3.896937 4.043150 4.846095 20 C 4.461485 2.958188 4.318727 4.642115 5.350807 21 O 4.114340 4.111866 4.677714 4.981555 5.653970 22 O 5.604001 3.112358 5.304964 5.696538 6.293093 23 O 3.115170 5.602286 4.625376 4.724239 5.438797 16 17 18 19 20 16 C 0.000000 17 H 1.122422 0.000000 18 H 1.126120 1.800950 0.000000 19 C 4.319627 4.645701 5.350600 0.000000 20 C 3.896477 4.043773 4.845399 2.279101 0.000000 21 O 4.677692 4.983421 5.653009 1.408854 1.408951 22 O 4.624142 4.723290 5.437450 3.406877 1.220585 23 O 5.306124 5.700610 6.292842 1.220553 3.406855 21 22 23 21 O 0.000000 22 O 2.234833 0.000000 23 O 2.234708 4.439007 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 0.845650 -0.697232 1.436625 2 6 0 1.302820 -1.356940 0.298024 3 6 0 1.303967 1.357458 0.295779 4 6 0 0.846431 0.699986 1.435506 5 1 0 0.347981 -1.252092 2.246467 6 1 0 0.349678 1.256677 2.244658 7 6 0 -0.277169 -0.704103 -1.026246 8 1 0 0.143011 -1.348839 -1.802292 9 6 0 -0.277526 0.704364 -1.026430 10 1 0 0.141300 1.349160 -1.803158 11 1 0 1.154355 2.444466 0.189747 12 1 0 1.152185 -2.443944 0.193475 13 6 0 2.401696 0.760592 -0.516915 14 1 0 2.351590 1.141815 -1.571438 15 1 0 3.376577 1.129482 -0.090702 16 6 0 2.401871 -0.762362 -0.514539 17 1 0 2.353912 -1.146939 -1.567930 18 1 0 3.376003 -1.129639 -0.085213 19 6 0 -1.467112 1.139334 -0.243064 20 6 0 -1.466800 -1.139766 -0.243465 21 8 0 -2.154712 -0.000332 0.218714 22 8 0 -1.949119 -2.219846 0.057575 23 8 0 -1.949865 2.219161 0.058054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578340 0.8581058 0.6509795 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 468.6252133415 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) = -0.515046878810E-01 A.U. after 12 cycles Convg = 0.7313D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033660 -0.000026120 -0.000005460 2 6 -0.000022969 -0.000012182 0.000024530 3 6 0.000008340 0.000026696 0.000003246 4 6 -0.000001150 0.000020949 -0.000006902 5 1 -0.000004104 -0.000000884 0.000006286 6 1 -0.000001657 0.000001851 0.000002124 7 6 0.000018341 -0.000027517 0.000013614 8 1 0.000011152 0.000004983 -0.000008118 9 6 -0.000030017 -0.000026007 -0.000031061 10 1 -0.000014235 -0.000000502 0.000013663 11 1 -0.000000574 0.000003584 0.000004918 12 1 0.000001051 -0.000002240 -0.000006569 13 6 -0.000007578 0.000003810 -0.000016991 14 1 -0.000002373 0.000002280 -0.000002791 15 1 -0.000000907 -0.000003492 -0.000001293 16 6 0.000007072 -0.000002820 -0.000006147 17 1 0.000000797 0.000003601 -0.000005565 18 1 0.000003194 -0.000003218 0.000003112 19 6 0.000043729 0.000081425 0.000038097 20 6 -0.000032940 -0.000066923 0.000019916 21 8 0.000012533 -0.000057661 -0.000027367 22 8 0.000009550 0.000033193 0.000009939 23 8 -0.000030914 0.000047194 -0.000021182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081425 RMS 0.000022411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060226 RMS 0.000009621 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 48 49 50 51 52 53 54 55 56 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07141 0.00104 0.00414 0.00543 0.00791 Eigenvalues --- 0.00848 0.01057 0.01479 0.01685 0.01781 Eigenvalues --- 0.02322 0.02560 0.02745 0.02801 0.03284 Eigenvalues --- 0.03474 0.03568 0.03639 0.03745 0.04167 Eigenvalues --- 0.04214 0.04390 0.04762 0.05116 0.05568 Eigenvalues --- 0.06203 0.06544 0.07040 0.07454 0.07568 Eigenvalues --- 0.07688 0.08501 0.09443 0.09641 0.09987 Eigenvalues --- 0.10601 0.12280 0.15175 0.17229 0.22733 Eigenvalues --- 0.28574 0.30048 0.32760 0.34033 0.35310 Eigenvalues --- 0.36790 0.37698 0.39743 0.39863 0.39910 Eigenvalues --- 0.40052 0.40226 0.40228 0.40636 0.42634 Eigenvalues --- 0.44489 0.45665 0.46951 0.51696 0.57654 Eigenvalues --- 0.61557 1.10805 1.14227 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 0.60821 0.60276 -0.16402 -0.12886 0.12394 R1 D54 D58 D65 D60 1 -0.10637 -0.10415 0.10284 -0.10277 -0.09741 RFO step: Lambda0=5.636197065D-11 Lambda=-2.01608899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093423 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 -0.00001 0.00000 -0.00005 -0.00005 2.63246 R2 2.64036 0.00004 0.00000 0.00009 0.00009 2.64046 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R4 4.08647 0.00000 0.00000 0.00008 0.00008 4.08655 R5 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 R6 2.81670 -0.00001 0.00000 -0.00006 -0.00006 2.81665 R7 2.63248 0.00000 0.00000 -0.00003 -0.00003 2.63245 R8 4.08631 -0.00001 0.00000 0.00009 0.00009 4.08640 R9 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R10 2.81673 -0.00002 0.00000 -0.00003 -0.00003 2.81669 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R12 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R13 2.66162 0.00002 0.00000 0.00004 0.00004 2.66166 R14 2.81422 -0.00001 0.00000 0.00004 0.00004 2.81425 R15 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06532 R16 2.81435 -0.00001 0.00000 -0.00016 -0.00016 2.81419 R17 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R18 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R19 2.87797 0.00001 0.00000 0.00001 0.00001 2.87798 R20 2.12107 0.00000 0.00000 0.00002 0.00002 2.12110 R21 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R22 4.30688 0.00004 0.00000 0.00017 0.00017 4.30705 R23 2.66235 0.00006 0.00000 0.00014 0.00014 2.66249 R24 2.30651 0.00006 0.00000 0.00002 0.00002 2.30653 R25 2.66253 0.00000 0.00000 0.00002 0.00002 2.66255 R26 2.30657 -0.00003 0.00000 -0.00003 -0.00003 2.30654 A1 2.06318 0.00000 0.00000 0.00009 0.00009 2.06327 A2 2.10720 0.00000 0.00000 -0.00003 -0.00003 2.10717 A3 2.10014 0.00000 0.00000 -0.00005 -0.00005 2.10010 A4 1.68885 0.00000 0.00000 -0.00015 -0.00015 1.68870 A5 2.09398 0.00000 0.00000 -0.00009 -0.00009 2.09389 A6 2.09283 0.00000 0.00000 0.00011 0.00011 2.09294 A7 1.71102 0.00000 0.00000 0.00023 0.00023 1.71125 A8 1.65537 -0.00001 0.00000 -0.00031 -0.00031 1.65506 A9 2.02907 0.00000 0.00000 0.00007 0.00007 2.02914 A10 1.68858 0.00000 0.00000 0.00015 0.00015 1.68873 A11 2.09383 0.00001 0.00000 0.00004 0.00004 2.09387 A12 2.09321 0.00000 0.00000 -0.00024 -0.00024 2.09297 A13 1.71100 0.00001 0.00000 -0.00004 -0.00004 1.71095 A14 1.65519 -0.00001 0.00000 0.00002 0.00002 1.65521 A15 2.02903 0.00000 0.00000 0.00015 0.00015 2.02917 A16 2.06327 0.00000 0.00000 0.00002 0.00002 2.06329 A17 2.10012 0.00000 0.00000 -0.00002 -0.00002 2.10010 A18 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A19 1.54664 0.00000 0.00000 -0.00006 -0.00006 1.54658 A20 1.87775 0.00000 0.00000 -0.00012 -0.00012 1.87763 A21 1.74513 0.00000 0.00000 0.00049 0.00049 1.74562 A22 2.20176 0.00000 0.00000 0.00006 0.00006 2.20182 A23 2.10339 0.00000 0.00000 -0.00017 -0.00017 2.10322 A24 1.86754 0.00000 0.00000 -0.00003 -0.00003 1.86751 A25 1.87734 0.00001 0.00000 0.00018 0.00018 1.87751 A26 1.54689 -0.00001 0.00000 -0.00008 -0.00008 1.54681 A27 1.74604 0.00000 0.00000 -0.00053 -0.00053 1.74551 A28 2.20182 -0.00001 0.00000 -0.00006 -0.00006 2.20176 A29 1.86732 0.00001 0.00000 0.00009 0.00009 1.86741 A30 2.10320 -0.00001 0.00000 0.00018 0.00018 2.10338 A31 1.92129 -0.00001 0.00000 0.00003 0.00003 1.92132 A32 1.87551 0.00000 0.00000 -0.00004 -0.00004 1.87548 A33 1.98195 0.00001 0.00000 -0.00001 -0.00001 1.98194 A34 1.85768 0.00000 0.00000 0.00001 0.00001 1.85769 A35 1.91889 0.00000 0.00000 0.00007 0.00007 1.91896 A36 1.90381 0.00000 0.00000 -0.00006 -0.00006 1.90375 A37 1.98195 0.00000 0.00000 0.00014 0.00014 1.98209 A38 1.92137 0.00000 0.00000 -0.00017 -0.00017 1.92121 A39 1.87539 0.00000 0.00000 0.00010 0.00010 1.87548 A40 1.91895 0.00000 0.00000 -0.00009 -0.00009 1.91886 A41 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90375 A42 1.85773 0.00000 0.00000 0.00002 0.00002 1.85775 A43 1.27420 -0.00001 0.00000 -0.00002 -0.00002 1.27418 A44 1.90285 -0.00001 0.00000 -0.00005 -0.00005 1.90280 A45 2.35193 0.00000 0.00000 0.00009 0.00009 2.35202 A46 2.65686 0.00001 0.00000 -0.00006 -0.00006 2.65681 A47 2.02836 0.00001 0.00000 -0.00004 -0.00004 2.02832 A48 1.27412 0.00000 0.00000 -0.00004 -0.00004 1.27408 A49 1.90272 0.00001 0.00000 -0.00003 -0.00003 1.90269 A50 2.35205 0.00000 0.00000 -0.00005 -0.00005 2.35199 A51 2.65684 0.00001 0.00000 0.00009 0.00009 2.65693 A52 2.02838 0.00000 0.00000 0.00009 0.00009 2.02847 D1 -1.14975 0.00000 0.00000 0.00006 0.00006 -1.14969 D2 -2.95355 0.00000 0.00000 -0.00009 -0.00009 -2.95364 D3 0.58819 -0.00001 0.00000 -0.00037 -0.00037 0.58782 D4 1.82206 0.00001 0.00000 0.00019 0.00019 1.82225 D5 0.01827 0.00001 0.00000 0.00004 0.00004 0.01831 D6 -2.72318 0.00000 0.00000 -0.00024 -0.00024 -2.72342 D7 0.00030 0.00000 0.00000 -0.00037 -0.00037 -0.00007 D8 2.97290 0.00000 0.00000 -0.00025 -0.00025 2.97265 D9 -2.97223 0.00000 0.00000 -0.00050 -0.00050 -2.97272 D10 0.00037 0.00000 0.00000 -0.00038 -0.00038 -0.00001 D11 -3.05167 0.00000 0.00000 0.00104 0.00104 -3.05064 D12 1.00292 0.00000 0.00000 0.00102 0.00102 1.00394 D13 -0.94397 0.00000 0.00000 0.00089 0.00089 -0.94308 D14 -0.92831 0.00000 0.00000 0.00096 0.00096 -0.92735 D15 3.12629 0.00000 0.00000 0.00094 0.00094 3.12723 D16 1.17939 0.00000 0.00000 0.00081 0.00081 1.18020 D17 1.12088 0.00000 0.00000 0.00101 0.00101 1.12189 D18 -1.10771 0.00000 0.00000 0.00099 0.00099 -1.10672 D19 -3.05460 0.00000 0.00000 0.00086 0.00086 -3.05375 D20 -0.56374 0.00001 0.00000 0.00159 0.00159 -0.56215 D21 -2.72376 0.00001 0.00000 0.00173 0.00173 -2.72203 D22 1.54320 0.00001 0.00000 0.00174 0.00174 1.54494 D23 1.19327 0.00000 0.00000 0.00125 0.00125 1.19452 D24 -0.96676 0.00000 0.00000 0.00139 0.00139 -0.96537 D25 -2.98298 0.00000 0.00000 0.00140 0.00140 -2.98158 D26 2.96361 0.00000 0.00000 0.00136 0.00136 2.96497 D27 0.80359 0.00000 0.00000 0.00150 0.00150 0.80509 D28 -1.21263 0.00000 0.00000 0.00151 0.00151 -1.21112 D29 1.14993 0.00000 0.00000 -0.00005 -0.00005 1.14988 D30 -1.82196 -0.00001 0.00000 -0.00016 -0.00016 -1.82212 D31 2.95349 0.00000 0.00000 0.00000 0.00000 2.95349 D32 -0.01840 0.00000 0.00000 -0.00011 -0.00011 -0.01851 D33 -0.58771 0.00001 0.00000 -0.00012 -0.00012 -0.58783 D34 2.72358 0.00000 0.00000 -0.00023 -0.00023 2.72335 D35 -1.00513 0.00000 0.00000 0.00116 0.00116 -1.00397 D36 3.04939 0.00001 0.00000 0.00122 0.00122 3.05061 D37 0.94176 0.00001 0.00000 0.00110 0.00110 0.94286 D38 -3.12827 -0.00001 0.00000 0.00109 0.00109 -3.12717 D39 0.92626 0.00000 0.00000 0.00115 0.00115 0.92741 D40 -1.18137 0.00001 0.00000 0.00103 0.00103 -1.18034 D41 1.10581 -0.00001 0.00000 0.00095 0.00095 1.10676 D42 -1.12285 0.00000 0.00000 0.00101 0.00101 -1.12184 D43 3.05271 0.00001 0.00000 0.00089 0.00089 3.05359 D44 2.72090 0.00000 0.00000 0.00145 0.00145 2.72235 D45 -1.54609 0.00000 0.00000 0.00145 0.00145 -1.54464 D46 0.56100 0.00000 0.00000 0.00135 0.00135 0.56235 D47 0.96424 0.00000 0.00000 0.00130 0.00130 0.96555 D48 2.98044 0.00000 0.00000 0.00131 0.00131 2.98175 D49 -1.19565 0.00000 0.00000 0.00120 0.00120 -1.19445 D50 -0.80597 0.00000 0.00000 0.00132 0.00132 -0.80466 D51 1.21022 0.00000 0.00000 0.00132 0.00132 1.21154 D52 -2.96587 0.00000 0.00000 0.00122 0.00122 -2.96465 D53 0.00127 0.00000 0.00000 -0.00127 -0.00127 0.00001 D54 1.77366 -0.00001 0.00000 -0.00127 -0.00127 1.77239 D55 -1.86158 -0.00001 0.00000 -0.00078 -0.00078 -1.86236 D56 -1.77108 0.00000 0.00000 -0.00112 -0.00112 -1.77220 D57 0.00130 -0.00001 0.00000 -0.00112 -0.00112 0.00019 D58 2.64925 -0.00001 0.00000 -0.00063 -0.00063 2.64862 D59 1.86337 0.00000 0.00000 -0.00078 -0.00078 1.86259 D60 -2.64744 -0.00001 0.00000 -0.00077 -0.00077 -2.64821 D61 0.00051 -0.00001 0.00000 -0.00029 -0.00029 0.00022 D62 1.95452 0.00000 0.00000 0.00025 0.00025 1.95477 D63 1.94862 0.00001 0.00000 0.00042 0.00042 1.94904 D64 -1.20274 0.00000 0.00000 0.00008 0.00008 -1.20265 D65 -2.68247 0.00000 0.00000 0.00043 0.00043 -2.68203 D66 -2.68837 0.00001 0.00000 0.00061 0.00061 -2.68776 D67 0.44346 0.00000 0.00000 0.00027 0.00027 0.44373 D68 -0.00033 0.00001 0.00000 0.00019 0.00019 -0.00014 D69 -0.00624 0.00001 0.00000 0.00036 0.00037 -0.00587 D70 3.12559 0.00000 0.00000 0.00003 0.00003 3.12562 D71 -1.95503 0.00000 0.00000 0.00018 0.00018 -1.95485 D72 -1.94932 -0.00001 0.00000 0.00012 0.00012 -1.94920 D73 1.20281 -0.00001 0.00000 -0.00043 -0.00043 1.20239 D74 -0.00033 0.00001 0.00000 0.00019 0.00019 -0.00014 D75 0.00537 0.00000 0.00000 0.00013 0.00013 0.00550 D76 -3.12568 0.00000 0.00000 -0.00042 -0.00042 -3.12610 D77 2.68114 0.00001 0.00000 0.00056 0.00056 2.68171 D78 2.68685 0.00000 0.00000 0.00050 0.00050 2.68735 D79 -0.44420 0.00000 0.00000 -0.00005 -0.00005 -0.44425 D80 0.00181 0.00000 0.00000 -0.00194 -0.00194 -0.00014 D81 2.16315 0.00000 0.00000 -0.00212 -0.00212 2.16103 D82 -2.08909 0.00000 0.00000 -0.00216 -0.00216 -2.09124 D83 -2.15939 0.00000 0.00000 -0.00203 -0.00203 -2.16142 D84 0.00195 0.00000 0.00000 -0.00221 -0.00221 -0.00026 D85 2.03290 0.00000 0.00000 -0.00224 -0.00224 2.03066 D86 2.09290 0.00000 0.00000 -0.00204 -0.00204 2.09086 D87 -2.02894 0.00000 0.00000 -0.00222 -0.00222 -2.03116 D88 0.00200 0.00000 0.00000 -0.00225 -0.00225 -0.00025 D89 0.00032 -0.00001 0.00000 -0.00018 -0.00018 0.00014 D90 -3.11741 0.00000 0.00000 0.00007 0.00007 -3.11733 D91 3.11714 0.00000 0.00000 0.00075 0.00075 3.11790 D92 -0.00058 0.00001 0.00000 0.00101 0.00101 0.00043 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003840 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-1.007759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185762 0.201469 -0.803298 2 6 0 -2.115486 -0.124024 0.026831 3 6 0 -2.714088 2.500064 -0.326301 4 6 0 -3.493850 1.552169 -0.985095 5 1 0 -3.670066 -0.567480 -1.424236 6 1 0 -4.223223 1.857663 -1.750655 7 6 0 -0.564179 0.739399 -1.207831 8 1 0 0.176649 0.334793 -0.513596 9 6 0 -0.874774 2.100943 -1.391064 10 1 0 -0.418171 2.942908 -0.864680 11 1 0 -2.811775 3.567777 -0.582518 12 1 0 -1.733888 -1.157882 0.053593 13 6 0 -2.149712 2.193518 1.018761 14 1 0 -1.239553 2.822706 1.207380 15 1 0 -2.915134 2.502648 1.784735 16 6 0 -1.813800 0.721320 1.216783 17 1 0 -0.734627 0.610247 1.504721 18 1 0 -2.416667 0.318948 2.078627 19 6 0 -1.349492 2.254095 -2.794244 20 6 0 -0.846598 0.050928 -2.497824 21 8 0 -1.325393 0.995547 -3.427139 22 8 0 -0.746519 -1.097471 -2.899016 23 8 0 -1.726252 3.193503 -3.476399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393036 0.000000 3 C 2.394482 2.714566 0.000000 4 C 1.397269 2.394474 1.393035 0.000000 5 H 1.100635 2.172318 3.395465 2.171822 0.000000 6 H 2.171818 3.395452 2.172315 1.100633 2.508755 7 C 2.706605 2.162509 2.915329 3.048471 3.376581 8 H 3.377500 2.399262 3.616606 3.895752 4.054698 9 C 3.048629 2.915523 2.162428 2.706571 3.864614 10 H 3.896001 3.616870 2.399416 3.377641 4.817754 11 H 3.394207 3.805985 1.102362 2.165634 4.306449 12 H 2.165649 1.102359 3.806006 3.394218 2.506260 13 C 2.891636 2.521130 1.490530 2.496693 3.987834 14 H 3.834246 3.293049 2.151866 3.391617 4.932156 15 H 3.473698 3.260225 2.120589 2.985009 4.504787 16 C 2.496647 1.490505 2.521023 2.891564 3.475875 17 H 3.391477 2.151764 3.292767 3.834021 4.310758 18 H 2.985097 2.120567 3.260277 3.473838 3.824502 19 C 3.398386 3.768377 2.830789 2.892057 3.901701 20 C 2.892364 2.831001 3.768462 3.398532 3.083341 21 O 3.313016 3.715857 3.715810 3.312946 3.457190 22 O 3.468311 3.373759 4.840708 4.269837 3.317076 23 O 4.269416 4.840466 3.373396 3.467705 4.704762 6 7 8 9 10 6 H 0.000000 7 C 3.864424 0.000000 8 H 4.817502 1.092930 0.000000 9 C 3.376478 1.408490 2.234888 0.000000 10 H 4.054767 2.234843 2.698025 1.092919 0.000000 11 H 2.506236 3.666391 4.403137 2.560727 2.489863 12 H 4.306462 2.561071 2.489966 3.666749 4.403500 13 C 3.475904 3.096141 3.348871 2.727873 2.665928 14 H 4.310866 3.260298 3.340225 2.721382 2.232163 15 H 3.824406 4.194220 4.420525 3.796068 3.667159 16 C 3.987766 2.727752 2.665615 3.096126 3.348989 17 H 4.931919 2.720969 2.231570 3.259967 3.339987 18 H 4.504963 3.795958 3.666765 4.194246 4.420658 19 C 3.082948 2.329748 3.348758 1.489204 2.250564 20 C 3.901814 1.489240 2.250505 2.329866 3.348770 21 O 3.457060 2.360166 3.343868 2.360203 3.343869 22 O 4.705212 2.503487 2.931526 3.538392 4.535526 23 O 3.316252 3.538282 4.535577 2.503463 2.931714 11 12 13 14 15 11 H 0.000000 12 H 4.888592 0.000000 13 C 2.211562 3.512313 0.000000 14 H 2.496146 4.173808 1.122428 0.000000 15 H 2.597898 4.218017 1.126121 1.800929 0.000000 16 C 3.512229 2.211514 1.522964 2.178457 2.169939 17 H 4.173499 2.496112 2.178387 2.288742 2.900723 18 H 4.218139 2.597687 2.169930 2.900599 2.259067 19 C 2.959014 4.460888 3.896540 4.043316 4.845623 20 C 4.460779 2.959431 4.319163 4.643889 5.350708 21 O 4.113097 4.113346 4.677677 4.982434 5.653517 22 O 5.603212 3.113912 5.305519 5.698540 6.292954 23 O 3.113356 5.603165 4.624473 4.723574 5.437854 16 17 18 19 20 16 C 0.000000 17 H 1.122436 0.000000 18 H 1.126112 1.800967 0.000000 19 C 4.318949 4.643425 5.350564 0.000000 20 C 3.896563 4.042987 4.845705 2.279191 0.000000 21 O 4.677579 4.982038 5.653506 1.408929 1.408963 22 O 4.624596 4.723277 5.438067 3.406985 1.220569 23 O 5.305215 5.698078 6.292699 1.220562 3.406932 21 22 23 21 O 0.000000 22 O 2.234889 0.000000 23 O 2.234755 4.439111 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 0.846088 -0.698521 1.436173 2 6 0 1.303313 -1.357355 0.297124 3 6 0 1.303468 1.357211 0.296736 4 6 0 0.846131 0.698748 1.435953 5 1 0 0.348989 -1.254124 2.245861 6 1 0 0.349057 1.254631 2.245462 7 6 0 -0.277404 -0.704280 -1.026233 8 1 0 0.142188 -1.349211 -1.802443 9 6 0 -0.277328 0.704210 -1.026431 10 1 0 0.142204 1.348814 -1.802930 11 1 0 1.153310 2.444202 0.191364 12 1 0 1.153224 -2.444390 0.192129 13 6 0 2.401735 0.761274 -0.515883 14 1 0 2.352708 1.144103 -1.569867 15 1 0 3.376328 1.129248 -0.088203 16 6 0 2.401533 -0.761689 -0.515711 17 1 0 2.352133 -1.144639 -1.569642 18 1 0 3.376128 -1.129819 -0.088190 19 6 0 -1.466800 1.139656 -0.243315 20 6 0 -1.467086 -1.139535 -0.243262 21 8 0 -2.154798 0.000178 0.218562 22 8 0 -1.949650 -2.219465 0.057856 23 8 0 -1.949073 2.219646 0.058027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577719 0.8581448 0.6509895 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 468.6251754541 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) = -0.515047786383E-01 A.U. after 11 cycles Convg = 0.5501D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007180 0.000007407 -0.000017197 2 6 -0.000047097 0.000003655 0.000000961 3 6 -0.000018832 0.000005517 0.000011193 4 6 0.000002959 -0.000013096 -0.000005988 5 1 -0.000000194 0.000001993 0.000001240 6 1 0.000000782 -0.000000183 -0.000000116 7 6 0.000019710 0.000008293 -0.000010929 8 1 0.000001810 0.000008824 -0.000000144 9 6 0.000009946 -0.000063217 0.000004664 10 1 -0.000005168 0.000002244 0.000005017 11 1 0.000001711 0.000004850 0.000007590 12 1 0.000011949 0.000001916 -0.000001572 13 6 -0.000005117 0.000001583 -0.000009394 14 1 0.000002113 -0.000004717 -0.000001464 15 1 0.000000041 0.000001864 -0.000002779 16 6 0.000033075 0.000004210 0.000025196 17 1 -0.000001096 0.000000994 0.000011042 18 1 0.000000006 -0.000003112 0.000002384 19 6 -0.000011486 0.000028850 -0.000009859 20 6 -0.000008652 0.000000000 0.000016274 21 8 0.000010976 -0.000039296 -0.000007480 22 8 -0.000002088 0.000011577 -0.000005235 23 8 -0.000002528 0.000029844 -0.000013403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063217 RMS 0.000014665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031241 RMS 0.000006671 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 27 30 32 33 34 36 37 38 39 40 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07105 0.00105 0.00401 0.00557 0.00795 Eigenvalues --- 0.00842 0.01053 0.01477 0.01674 0.01772 Eigenvalues --- 0.02310 0.02543 0.02751 0.02831 0.03273 Eigenvalues --- 0.03463 0.03563 0.03627 0.03746 0.04178 Eigenvalues --- 0.04211 0.04383 0.04757 0.05140 0.05568 Eigenvalues --- 0.06201 0.06555 0.07032 0.07457 0.07553 Eigenvalues --- 0.07671 0.08492 0.09443 0.09640 0.10026 Eigenvalues --- 0.10597 0.12289 0.15190 0.17235 0.22734 Eigenvalues --- 0.28578 0.30091 0.32769 0.34018 0.35256 Eigenvalues --- 0.36800 0.37695 0.39742 0.39866 0.39912 Eigenvalues --- 0.40052 0.40228 0.40229 0.40636 0.42640 Eigenvalues --- 0.44492 0.45668 0.46957 0.51738 0.57681 Eigenvalues --- 0.61541 1.10763 1.14213 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R2 1 -0.60408 -0.60287 0.16332 0.12940 -0.12451 D54 R1 D60 D65 D58 1 0.11000 0.10641 0.10209 0.10152 -0.10062 RFO step: Lambda0=6.798692880D-09 Lambda=-4.30013504D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014966 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00000 0.00000 0.00003 0.00003 2.63249 R2 2.64046 -0.00001 0.00000 -0.00007 -0.00007 2.64038 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08655 0.00001 0.00000 -0.00030 -0.00030 4.08625 R5 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R6 2.81665 0.00003 0.00000 0.00007 0.00007 2.81671 R7 2.63245 0.00000 0.00000 0.00004 0.00004 2.63249 R8 4.08640 0.00001 0.00000 -0.00002 -0.00002 4.08637 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81669 0.00000 0.00000 -0.00001 -0.00001 2.81668 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66166 -0.00002 0.00000 0.00000 0.00000 2.66166 R14 2.81425 0.00000 0.00000 -0.00002 -0.00002 2.81423 R15 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R16 2.81419 0.00002 0.00000 0.00007 0.00007 2.81425 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R19 2.87798 0.00000 0.00000 0.00000 0.00000 2.87799 R20 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R21 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R22 4.30705 0.00001 0.00000 0.00000 0.00000 4.30705 R23 2.66249 0.00003 0.00000 0.00002 0.00002 2.66251 R24 2.30653 0.00003 0.00000 0.00000 0.00000 2.30653 R25 2.66255 -0.00001 0.00000 -0.00002 -0.00002 2.66253 R26 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30655 A1 2.06327 0.00000 0.00000 -0.00002 -0.00002 2.06325 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A3 2.10010 0.00000 0.00000 0.00002 0.00002 2.10012 A4 1.68870 -0.00001 0.00000 -0.00006 -0.00006 1.68864 A5 2.09389 0.00000 0.00000 0.00007 0.00007 2.09397 A6 2.09294 0.00001 0.00000 0.00009 0.00009 2.09303 A7 1.71125 0.00000 0.00000 -0.00012 -0.00012 1.71113 A8 1.65506 0.00001 0.00000 0.00018 0.00018 1.65525 A9 2.02914 -0.00001 0.00000 -0.00016 -0.00016 2.02898 A10 1.68873 -0.00001 0.00000 -0.00007 -0.00007 1.68867 A11 2.09387 0.00000 0.00000 0.00007 0.00007 2.09394 A12 2.09297 0.00001 0.00000 0.00000 0.00000 2.09298 A13 1.71095 0.00000 0.00000 0.00006 0.00006 1.71102 A14 1.65521 0.00000 0.00000 0.00001 0.00001 1.65522 A15 2.02917 -0.00001 0.00000 -0.00008 -0.00008 2.02910 A16 2.06329 0.00000 0.00000 -0.00003 -0.00003 2.06326 A17 2.10010 0.00000 0.00000 0.00003 0.00003 2.10012 A18 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.54658 0.00000 0.00000 0.00008 0.00008 1.54666 A20 1.87763 0.00000 0.00000 -0.00008 -0.00008 1.87756 A21 1.74562 0.00000 0.00000 0.00017 0.00017 1.74579 A22 2.20182 0.00000 0.00000 -0.00015 -0.00015 2.20168 A23 2.10322 0.00000 0.00000 0.00010 0.00010 2.10332 A24 1.86751 0.00000 0.00000 -0.00003 -0.00003 1.86748 A25 1.87751 0.00000 0.00000 0.00007 0.00007 1.87758 A26 1.54681 0.00000 0.00000 0.00000 0.00000 1.54680 A27 1.74551 0.00000 0.00000 0.00002 0.00002 1.74553 A28 2.20176 0.00000 0.00000 -0.00001 -0.00001 2.20175 A29 1.86741 0.00001 0.00000 0.00003 0.00003 1.86744 A30 2.10338 0.00000 0.00000 -0.00006 -0.00006 2.10332 A31 1.92132 0.00000 0.00000 0.00002 0.00002 1.92134 A32 1.87548 -0.00001 0.00000 -0.00005 -0.00005 1.87542 A33 1.98194 0.00001 0.00000 0.00006 0.00006 1.98200 A34 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A35 1.91896 -0.00001 0.00000 -0.00008 -0.00008 1.91888 A36 1.90375 0.00000 0.00000 0.00004 0.00004 1.90378 A37 1.98209 -0.00002 0.00000 -0.00013 -0.00013 1.98197 A38 1.92121 0.00001 0.00000 0.00011 0.00011 1.92132 A39 1.87548 0.00000 0.00000 -0.00003 -0.00003 1.87546 A40 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A41 1.90375 0.00001 0.00000 0.00005 0.00005 1.90380 A42 1.85775 -0.00001 0.00000 -0.00004 -0.00004 1.85770 A43 1.27418 -0.00001 0.00000 -0.00004 -0.00004 1.27414 A44 1.90280 -0.00001 0.00000 -0.00004 -0.00004 1.90276 A45 2.35202 0.00000 0.00000 0.00000 0.00000 2.35203 A46 2.65681 0.00001 0.00000 0.00003 0.00003 2.65684 A47 2.02832 0.00001 0.00000 0.00004 0.00004 2.02836 A48 1.27408 0.00000 0.00000 0.00004 0.00004 1.27412 A49 1.90269 0.00001 0.00000 0.00005 0.00005 1.90273 A50 2.35199 0.00000 0.00000 0.00005 0.00005 2.35204 A51 2.65693 -0.00001 0.00000 -0.00009 -0.00009 2.65683 A52 2.02847 -0.00001 0.00000 -0.00010 -0.00010 2.02837 D1 -1.14969 -0.00001 0.00000 -0.00016 -0.00016 -1.14985 D2 -2.95364 0.00000 0.00000 0.00000 0.00000 -2.95363 D3 0.58782 0.00000 0.00000 0.00004 0.00004 0.58786 D4 1.82225 -0.00001 0.00000 -0.00017 -0.00017 1.82208 D5 0.01831 0.00001 0.00000 -0.00001 -0.00001 0.01830 D6 -2.72342 0.00000 0.00000 0.00003 0.00003 -2.72340 D7 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D8 2.97265 0.00000 0.00000 -0.00002 -0.00002 2.97263 D9 -2.97272 0.00000 0.00000 0.00001 0.00001 -2.97272 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 -3.05064 0.00000 0.00000 0.00012 0.00012 -3.05052 D12 1.00394 0.00000 0.00000 0.00026 0.00026 1.00420 D13 -0.94308 0.00000 0.00000 0.00025 0.00025 -0.94283 D14 -0.92735 0.00000 0.00000 0.00015 0.00015 -0.92720 D15 3.12723 0.00000 0.00000 0.00029 0.00029 3.12752 D16 1.18020 0.00000 0.00000 0.00029 0.00029 1.18049 D17 1.12189 -0.00001 0.00000 0.00001 0.00001 1.12189 D18 -1.10672 -0.00001 0.00000 0.00015 0.00015 -1.10657 D19 -3.05375 -0.00001 0.00000 0.00014 0.00014 -3.05361 D20 -0.56215 0.00000 0.00000 0.00002 0.00002 -0.56213 D21 -2.72203 0.00000 0.00000 -0.00002 -0.00002 -2.72206 D22 1.54494 0.00000 0.00000 -0.00001 -0.00001 1.54493 D23 1.19452 0.00000 0.00000 0.00007 0.00007 1.19459 D24 -0.96537 0.00000 0.00000 0.00003 0.00003 -0.96534 D25 -2.98158 0.00000 0.00000 0.00004 0.00004 -2.98154 D26 2.96497 0.00000 0.00000 0.00000 0.00000 2.96497 D27 0.80509 0.00000 0.00000 -0.00004 -0.00004 0.80505 D28 -1.21112 0.00000 0.00000 -0.00003 -0.00003 -1.21116 D29 1.14988 0.00000 0.00000 -0.00005 -0.00005 1.14984 D30 -1.82212 0.00000 0.00000 -0.00003 -0.00003 -1.82215 D31 2.95349 0.00000 0.00000 0.00001 0.00001 2.95350 D32 -0.01851 0.00000 0.00000 0.00002 0.00002 -0.01849 D33 -0.58783 0.00000 0.00000 -0.00002 -0.00002 -0.58785 D34 2.72335 0.00000 0.00000 0.00000 0.00000 2.72335 D35 -1.00397 -0.00001 0.00000 0.00015 0.00015 -1.00382 D36 3.05061 0.00000 0.00000 0.00014 0.00014 3.05076 D37 0.94286 0.00000 0.00000 0.00021 0.00021 0.94307 D38 -3.12717 -0.00001 0.00000 0.00007 0.00007 -3.12710 D39 0.92741 0.00000 0.00000 0.00007 0.00007 0.92748 D40 -1.18034 0.00000 0.00000 0.00013 0.00013 -1.18021 D41 1.10676 0.00000 0.00000 0.00014 0.00014 1.10690 D42 -1.12184 0.00000 0.00000 0.00014 0.00014 -1.12171 D43 3.05359 0.00001 0.00000 0.00020 0.00020 3.05379 D44 2.72235 0.00000 0.00000 0.00002 0.00002 2.72237 D45 -1.54464 0.00000 0.00000 0.00002 0.00002 -1.54461 D46 0.56235 0.00000 0.00000 0.00007 0.00007 0.56242 D47 0.96555 0.00000 0.00000 0.00009 0.00009 0.96564 D48 2.98175 0.00000 0.00000 0.00009 0.00009 2.98184 D49 -1.19445 0.00000 0.00000 0.00014 0.00014 -1.19431 D50 -0.80466 0.00000 0.00000 0.00003 0.00003 -0.80462 D51 1.21154 0.00000 0.00000 0.00003 0.00003 1.21157 D52 -2.96465 0.00000 0.00000 0.00008 0.00008 -2.96457 D53 0.00001 0.00000 0.00000 -0.00022 -0.00022 -0.00021 D54 1.77239 0.00000 0.00000 -0.00017 -0.00017 1.77222 D55 -1.86236 0.00000 0.00000 -0.00028 -0.00028 -1.86264 D56 -1.77220 0.00000 0.00000 -0.00020 -0.00020 -1.77240 D57 0.00019 0.00000 0.00000 -0.00015 -0.00015 0.00003 D58 2.64862 0.00000 0.00000 -0.00026 -0.00026 2.64836 D59 1.86259 0.00000 0.00000 -0.00007 -0.00007 1.86252 D60 -2.64821 0.00000 0.00000 -0.00003 -0.00003 -2.64824 D61 0.00022 0.00000 0.00000 -0.00013 -0.00013 0.00009 D62 1.95477 0.00000 0.00000 0.00006 0.00006 1.95483 D63 1.94904 0.00000 0.00000 0.00008 0.00008 1.94912 D64 -1.20265 0.00000 0.00000 0.00004 0.00004 -1.20262 D65 -2.68203 0.00000 0.00000 0.00028 0.00028 -2.68175 D66 -2.68776 0.00000 0.00000 0.00030 0.00030 -2.68746 D67 0.44373 0.00000 0.00000 0.00026 0.00026 0.44399 D68 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00006 D69 -0.00587 0.00001 0.00000 0.00011 0.00011 -0.00576 D70 3.12562 0.00000 0.00000 0.00006 0.00006 3.12568 D71 -1.95485 0.00000 0.00000 0.00000 0.00000 -1.95485 D72 -1.94920 0.00000 0.00000 0.00003 0.00003 -1.94917 D73 1.20239 0.00000 0.00000 0.00008 0.00008 1.20246 D74 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00006 D75 0.00550 0.00000 0.00000 0.00011 0.00011 0.00561 D76 -3.12610 0.00000 0.00000 0.00016 0.00016 -3.12593 D77 2.68171 0.00000 0.00000 0.00001 0.00001 2.68171 D78 2.68735 0.00000 0.00000 0.00004 0.00004 2.68739 D79 -0.44425 0.00000 0.00000 0.00009 0.00009 -0.44416 D80 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00021 D81 2.16103 0.00000 0.00000 0.00001 0.00001 2.16104 D82 -2.09124 0.00000 0.00000 0.00001 0.00001 -2.09123 D83 -2.16142 0.00000 0.00000 -0.00008 -0.00008 -2.16150 D84 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D85 2.03066 0.00000 0.00000 0.00000 0.00000 2.03067 D86 2.09086 0.00000 0.00000 -0.00008 -0.00008 2.09078 D87 -2.03116 0.00000 0.00000 0.00001 0.00001 -2.03116 D88 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D89 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00005 D90 -3.11733 0.00000 0.00000 -0.00005 -0.00005 -3.11738 D91 3.11790 0.00000 0.00000 -0.00020 -0.00020 3.11770 D92 0.00043 0.00000 0.00000 -0.00017 -0.00017 0.00026 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.810114D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 2.2792 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4089 -DE/DX = 0.0 ! ! R24 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,21) 1.409 -DE/DX = 0.0 ! ! R26 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2168 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7319 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3268 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7554 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9712 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9167 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0474 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8281 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2611 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7573 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9698 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9186 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0305 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8366 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2631 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2176 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3266 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7319 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6122 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5805 -DE/DX = 0.0 ! ! A21 A(2,7,20) 100.0165 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1551 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.5055 -DE/DX = 0.0 ! ! A24 A(9,7,20) 107.0007 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5735 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6256 -DE/DX = 0.0 ! ! A27 A(3,9,19) 100.0104 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1514 -DE/DX = 0.0 ! ! A29 A(7,9,19) 106.9948 -DE/DX = 0.0 ! ! A30 A(10,9,19) 120.5148 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0837 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4569 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5567 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4378 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9483 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0767 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5656 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.077 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4573 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9425 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0766 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4411 -DE/DX = 0.0 ! ! A43 A(9,19,20) 73.0049 -DE/DX = 0.0 ! ! A44 A(9,19,21) 109.0224 -DE/DX = 0.0 ! ! A45 A(9,19,23) 134.7611 -DE/DX = 0.0 ! ! A46 A(20,19,23) 152.2238 -DE/DX = 0.0 ! ! A47 A(21,19,23) 116.2144 -DE/DX = 0.0 ! ! A48 A(7,20,19) 72.9996 -DE/DX = 0.0 ! ! A49 A(7,20,21) 109.016 -DE/DX = 0.0 ! ! A50 A(7,20,22) 134.7593 -DE/DX = 0.0 ! ! A51 A(19,20,22) 152.2307 -DE/DX = 0.0 ! ! A52 A(21,20,22) 116.2226 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8726 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2311 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6795 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4073 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0488 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0406 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0038 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3202 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3245 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7886 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5217 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -54.0348 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1333 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.177 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 67.6206 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2794 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4103 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -174.9668 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2087 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.961 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5186 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4408 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3115 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8318 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8805 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1282 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.3922 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8835 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.3997 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2226 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0606 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6802 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0367 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5233 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7874 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 54.022 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1738 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1369 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -67.6285 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4126 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2767 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 174.9579 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.979 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5012 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2204 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3218 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8416 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4368 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1034 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.4163 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.862 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5505 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -106.7056 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5395 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0106 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 151.7546 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 106.7184 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -151.7314 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0126 -DE/DX = 0.0 ! ! D62 D(2,7,20,19) 111.9999 -DE/DX = 0.0 ! ! D63 D(2,7,20,21) 111.6717 -DE/DX = 0.0 ! ! D64 D(2,7,20,22) -68.9069 -DE/DX = 0.0 ! ! D65 D(8,7,20,19) -153.6692 -DE/DX = 0.0 ! ! D66 D(8,7,20,21) -153.9973 -DE/DX = 0.0 ! ! D67 D(8,7,20,22) 25.424 -DE/DX = 0.0 ! ! D68 D(9,7,20,19) -0.0082 -DE/DX = 0.0 ! ! D69 D(9,7,20,21) -0.3364 -DE/DX = 0.0 ! ! D70 D(9,7,20,22) 179.0849 -DE/DX = 0.0 ! ! D71 D(3,9,19,20) -112.0044 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) -111.681 -DE/DX = 0.0 ! ! D73 D(3,9,19,23) 68.8917 -DE/DX = 0.0 ! ! D74 D(7,9,19,20) -0.0082 -DE/DX = 0.0 ! ! D75 D(7,9,19,21) 0.3152 -DE/DX = 0.0 ! ! D76 D(7,9,19,23) -179.1122 -DE/DX = 0.0 ! ! D77 D(10,9,19,20) 153.6504 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) 153.9738 -DE/DX = 0.0 ! ! D79 D(10,9,19,23) -25.4535 -DE/DX = 0.0 ! ! D80 D(3,13,16,2) -0.0078 -DE/DX = 0.0 ! ! D81 D(3,13,16,17) 123.8177 -DE/DX = 0.0 ! ! D82 D(3,13,16,18) -119.8193 -DE/DX = 0.0 ! ! D83 D(14,13,16,2) -123.8402 -DE/DX = 0.0 ! ! D84 D(14,13,16,17) -0.0147 -DE/DX = 0.0 ! ! D85 D(14,13,16,18) 116.3483 -DE/DX = 0.0 ! ! D86 D(15,13,16,2) 119.7974 -DE/DX = 0.0 ! ! D87 D(15,13,16,17) -116.3771 -DE/DX = 0.0 ! ! D88 D(15,13,16,18) -0.0141 -DE/DX = 0.0 ! ! D89 D(9,19,20,7) 0.0078 -DE/DX = 0.0 ! ! D90 D(9,19,20,22) -178.6101 -DE/DX = 0.0 ! ! D91 D(23,19,20,7) 178.6424 -DE/DX = 0.0 ! ! D92 D(23,19,20,22) 0.0246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185762 0.201469 -0.803298 2 6 0 -2.115486 -0.124024 0.026831 3 6 0 -2.714088 2.500064 -0.326301 4 6 0 -3.493850 1.552169 -0.985095 5 1 0 -3.670066 -0.567480 -1.424236 6 1 0 -4.223223 1.857663 -1.750655 7 6 0 -0.564179 0.739399 -1.207831 8 1 0 0.176649 0.334793 -0.513596 9 6 0 -0.874774 2.100943 -1.391064 10 1 0 -0.418171 2.942908 -0.864680 11 1 0 -2.811775 3.567777 -0.582518 12 1 0 -1.733888 -1.157882 0.053593 13 6 0 -2.149712 2.193518 1.018761 14 1 0 -1.239553 2.822706 1.207380 15 1 0 -2.915134 2.502648 1.784735 16 6 0 -1.813800 0.721320 1.216783 17 1 0 -0.734627 0.610247 1.504721 18 1 0 -2.416667 0.318948 2.078627 19 6 0 -1.349492 2.254095 -2.794244 20 6 0 -0.846598 0.050928 -2.497824 21 8 0 -1.325393 0.995547 -3.427139 22 8 0 -0.746519 -1.097471 -2.899016 23 8 0 -1.726252 3.193503 -3.476399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393036 0.000000 3 C 2.394482 2.714566 0.000000 4 C 1.397269 2.394474 1.393035 0.000000 5 H 1.100635 2.172318 3.395465 2.171822 0.000000 6 H 2.171818 3.395452 2.172315 1.100633 2.508755 7 C 2.706605 2.162509 2.915329 3.048471 3.376581 8 H 3.377500 2.399262 3.616606 3.895752 4.054698 9 C 3.048629 2.915523 2.162428 2.706571 3.864614 10 H 3.896001 3.616870 2.399416 3.377641 4.817754 11 H 3.394207 3.805985 1.102362 2.165634 4.306449 12 H 2.165649 1.102359 3.806006 3.394218 2.506260 13 C 2.891636 2.521130 1.490530 2.496693 3.987834 14 H 3.834246 3.293049 2.151866 3.391617 4.932156 15 H 3.473698 3.260225 2.120589 2.985009 4.504787 16 C 2.496647 1.490505 2.521023 2.891564 3.475875 17 H 3.391477 2.151764 3.292767 3.834021 4.310758 18 H 2.985097 2.120567 3.260277 3.473838 3.824502 19 C 3.398386 3.768377 2.830789 2.892057 3.901701 20 C 2.892364 2.831001 3.768462 3.398532 3.083341 21 O 3.313016 3.715857 3.715810 3.312946 3.457190 22 O 3.468311 3.373759 4.840708 4.269837 3.317076 23 O 4.269416 4.840466 3.373396 3.467705 4.704762 6 7 8 9 10 6 H 0.000000 7 C 3.864424 0.000000 8 H 4.817502 1.092930 0.000000 9 C 3.376478 1.408490 2.234888 0.000000 10 H 4.054767 2.234843 2.698025 1.092919 0.000000 11 H 2.506236 3.666391 4.403137 2.560727 2.489863 12 H 4.306462 2.561071 2.489966 3.666749 4.403500 13 C 3.475904 3.096141 3.348871 2.727873 2.665928 14 H 4.310866 3.260298 3.340225 2.721382 2.232163 15 H 3.824406 4.194220 4.420525 3.796068 3.667159 16 C 3.987766 2.727752 2.665615 3.096126 3.348989 17 H 4.931919 2.720969 2.231570 3.259967 3.339987 18 H 4.504963 3.795958 3.666765 4.194246 4.420658 19 C 3.082948 2.329748 3.348758 1.489204 2.250564 20 C 3.901814 1.489240 2.250505 2.329866 3.348770 21 O 3.457060 2.360166 3.343868 2.360203 3.343869 22 O 4.705212 2.503487 2.931526 3.538392 4.535526 23 O 3.316252 3.538282 4.535577 2.503463 2.931714 11 12 13 14 15 11 H 0.000000 12 H 4.888592 0.000000 13 C 2.211562 3.512313 0.000000 14 H 2.496146 4.173808 1.122428 0.000000 15 H 2.597898 4.218017 1.126121 1.800929 0.000000 16 C 3.512229 2.211514 1.522964 2.178457 2.169939 17 H 4.173499 2.496112 2.178387 2.288742 2.900723 18 H 4.218139 2.597687 2.169930 2.900599 2.259067 19 C 2.959014 4.460888 3.896540 4.043316 4.845623 20 C 4.460779 2.959431 4.319163 4.643889 5.350708 21 O 4.113097 4.113346 4.677677 4.982434 5.653517 22 O 5.603212 3.113912 5.305519 5.698540 6.292954 23 O 3.113356 5.603165 4.624473 4.723574 5.437854 16 17 18 19 20 16 C 0.000000 17 H 1.122436 0.000000 18 H 1.126112 1.800967 0.000000 19 C 4.318949 4.643425 5.350564 0.000000 20 C 3.896563 4.042987 4.845705 2.279191 0.000000 21 O 4.677579 4.982038 5.653506 1.408929 1.408963 22 O 4.624596 4.723277 5.438067 3.406985 1.220569 23 O 5.305215 5.698078 6.292699 1.220562 3.406932 21 22 23 21 O 0.000000 22 O 2.234889 0.000000 23 O 2.234755 4.439111 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 0.846088 -0.698521 1.436173 2 6 0 1.303313 -1.357355 0.297124 3 6 0 1.303468 1.357211 0.296736 4 6 0 0.846131 0.698748 1.435953 5 1 0 0.348989 -1.254124 2.245861 6 1 0 0.349057 1.254631 2.245462 7 6 0 -0.277404 -0.704280 -1.026233 8 1 0 0.142188 -1.349211 -1.802443 9 6 0 -0.277328 0.704210 -1.026431 10 1 0 0.142204 1.348814 -1.802930 11 1 0 1.153310 2.444202 0.191364 12 1 0 1.153224 -2.444390 0.192129 13 6 0 2.401735 0.761274 -0.515883 14 1 0 2.352708 1.144103 -1.569867 15 1 0 3.376328 1.129248 -0.088203 16 6 0 2.401533 -0.761689 -0.515711 17 1 0 2.352133 -1.144639 -1.569642 18 1 0 3.376128 -1.129819 -0.088190 19 6 0 -1.466800 1.139656 -0.243315 20 6 0 -1.467086 -1.139535 -0.243262 21 8 0 -2.154798 0.000178 0.218562 22 8 0 -1.949650 -2.219465 0.057856 23 8 0 -1.949073 2.219646 0.058027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577719 0.8581448 0.6509895 ********************************************************************** 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 -- -1.55278 -1.45886 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150343 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150356 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847292 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206891 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206852 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826713 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861268 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140025 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900624 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140035 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678892 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678888 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258649 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265276 Mulliken atomic charges: 1 1 C -0.150343 2 C -0.083465 3 C -0.083462 4 C -0.150356 5 H 0.152708 6 H 0.152716 7 C -0.206891 8 H 0.173271 9 C -0.206852 10 H 0.173287 11 H 0.138729 12 H 0.138732 13 C -0.140025 14 H 0.090104 15 H 0.099376 16 C -0.140035 17 H 0.090089 18 H 0.099379 19 C 0.321108 20 C 0.321112 21 O -0.258649 22 O -0.265258 23 O -0.265276 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002365 2 C 0.055267 3 C 0.055267 4 C 0.002360 7 C -0.033619 9 C -0.033565 13 C 0.049456 16 C 0.049433 19 C 0.321108 20 C 0.321112 21 O -0.258649 22 O -0.265258 23 O -0.265276 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8563 Y= -0.0006 Z= -1.9282 Tot= 6.1655 N-N= 4.686251754541D+02 E-N=-8.394535302815D+02 KE=-4.711715986721D+01 1|1|UNPC-CHWS-LAP68|FTS|RAM1|ZDO|C10H10O3|WX610|30-Oct-2012|0||# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity||Diels Alder TS (endo) O pt+Freq||0,1|C,-3.1857619899,0.2014685215,-0.8032977459|C,-2.115486403 8,-0.1240241741,0.0268311671|C,-2.7140879318,2.5000642622,-0.326300543 3|C,-3.4938502487,1.5521689442,-0.9850953087|H,-3.6700660492,-0.567480 2481,-1.4242360387|H,-4.223223476,1.8576631834,-1.7506548161|C,-0.5641 793549,0.739399068,-1.2078310944|H,0.1766488488,0.3347925113,-0.513596 2357|C,-0.8747737586,2.1009428208,-1.3910640151|H,-0.4181707984,2.9429 082002,-0.8646801682|H,-2.8117746975,3.5677770714,-0.5825183453|H,-1.7 338878984,-1.1578817356,0.0535932977|C,-2.1497121838,2.1935182805,1.01 87605702|H,-1.2395534007,2.8227062607,1.2073799046|H,-2.9151336275,2.5 026475364,1.7847348572|C,-1.8138004308,0.7213197755,1.2167825186|H,-0. 7346268806,0.6102470687,1.5047213585|H,-2.4166672503,0.3189483933,2.07 86274687|C,-1.349491938,2.2540948345,-2.7942441924|C,-0.8465979082,0.0 509275524,-2.4978237826|O,-1.3253928122,0.9955466539,-3.4271387794|O,- 0.7465194374,-1.0974707617,-2.8990163155|O,-1.7262517622,3.1935033806, -3.4763989913||Version=EM64W-G09RevC.01|State=1-A|HF=-0.0515048|RMSD=5 .501e-009|RMSF=1.467e-005|Dipole=0.0282713,0.329833,2.4030146|PG=C01 [ X(C10H10O3)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 6 minutes 5.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:09:53 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\Diels Alder\3_DIELS_ALDER_TS_ENDO.chk ------------------------------ Diels Alder TS (endo) Opt+Freq ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1857619899,0.2014685215,-0.8032977459 C,0,-2.1154864038,-0.1240241741,0.0268311671 C,0,-2.7140879318,2.5000642622,-0.3263005433 C,0,-3.4938502487,1.5521689442,-0.9850953087 H,0,-3.6700660492,-0.5674802481,-1.4242360387 H,0,-4.223223476,1.8576631834,-1.7506548161 C,0,-0.5641793549,0.739399068,-1.2078310944 H,0,0.1766488488,0.3347925113,-0.5135962357 C,0,-0.8747737586,2.1009428208,-1.3910640151 H,0,-0.4181707984,2.9429082002,-0.8646801682 H,0,-2.8117746975,3.5677770714,-0.5825183453 H,0,-1.7338878984,-1.1578817356,0.0535932977 C,0,-2.1497121838,2.1935182805,1.0187605702 H,0,-1.2395534007,2.8227062607,1.2073799046 H,0,-2.9151336275,2.5026475364,1.7847348572 C,0,-1.8138004308,0.7213197755,1.2167825186 H,0,-0.7346268806,0.6102470687,1.5047213585 H,0,-2.4166672503,0.3189483933,2.0786274687 C,0,-1.349491938,2.2540948345,-2.7942441924 C,0,-0.8465979082,0.0509275524,-2.4978237826 O,0,-1.3253928122,0.9955466539,-3.4271387794 O,0,-0.7465194374,-1.0974707617,-2.8990163155 O,0,-1.7262517622,3.1935033806,-3.4763989913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1625 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,20) 2.2792 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4089 calculate D2E/DX2 analytically ! ! R24 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2168 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7319 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3268 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7554 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9712 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9167 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0474 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8281 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2611 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.7573 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9698 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9186 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0305 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8366 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2631 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2176 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3266 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7319 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.6122 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5805 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 100.0165 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.1551 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 120.5055 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 107.0007 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5735 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.6256 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 100.0104 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.1514 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 106.9948 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 120.5148 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0837 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.4569 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5567 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4378 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.9483 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0767 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5656 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.077 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4573 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9425 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0766 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4411 calculate D2E/DX2 analytically ! ! A43 A(9,19,20) 73.0049 calculate D2E/DX2 analytically ! ! A44 A(9,19,21) 109.0224 calculate D2E/DX2 analytically ! ! A45 A(9,19,23) 134.7611 calculate D2E/DX2 analytically ! ! A46 A(20,19,23) 152.2238 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 116.2144 calculate D2E/DX2 analytically ! ! A48 A(7,20,19) 72.9996 calculate D2E/DX2 analytically ! ! A49 A(7,20,21) 109.016 calculate D2E/DX2 analytically ! ! A50 A(7,20,22) 134.7593 calculate D2E/DX2 analytically ! ! A51 A(19,20,22) 152.2307 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 116.2226 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8726 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2311 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6795 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.4073 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0488 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.0406 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0038 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3202 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3245 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7886 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.5217 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -54.0348 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.1333 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.177 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 67.6206 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2794 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.4103 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -174.9668 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.2087 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.961 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.5186 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4408 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.3115 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8318 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8805 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1282 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.3922 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.8835 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.3997 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2226 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.0606 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.6802 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0367 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5233 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.7874 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 54.022 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1738 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1369 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -67.6285 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.4126 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2767 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 174.9579 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.979 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.5012 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2204 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.3218 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8416 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.4368 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1034 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.4163 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.862 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5505 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -106.7056 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5395 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0106 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 151.7546 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 106.7184 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -151.7314 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0126 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,19) 111.9999 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,21) 111.6717 calculate D2E/DX2 analytically ! ! D64 D(2,7,20,22) -68.9069 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,19) -153.6692 calculate D2E/DX2 analytically ! ! D66 D(8,7,20,21) -153.9973 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,22) 25.424 calculate D2E/DX2 analytically ! ! D68 D(9,7,20,19) -0.0082 calculate D2E/DX2 analytically ! ! D69 D(9,7,20,21) -0.3364 calculate D2E/DX2 analytically ! ! D70 D(9,7,20,22) 179.0849 calculate D2E/DX2 analytically ! ! D71 D(3,9,19,20) -112.0044 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) -111.681 calculate D2E/DX2 analytically ! ! D73 D(3,9,19,23) 68.8917 calculate D2E/DX2 analytically ! ! D74 D(7,9,19,20) -0.0082 calculate D2E/DX2 analytically ! ! D75 D(7,9,19,21) 0.3152 calculate D2E/DX2 analytically ! ! D76 D(7,9,19,23) -179.1122 calculate D2E/DX2 analytically ! ! D77 D(10,9,19,20) 153.6504 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,21) 153.9738 calculate D2E/DX2 analytically ! ! D79 D(10,9,19,23) -25.4535 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,2) -0.0078 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,17) 123.8177 calculate D2E/DX2 analytically ! ! D82 D(3,13,16,18) -119.8193 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,2) -123.8402 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,17) -0.0147 calculate D2E/DX2 analytically ! ! D85 D(14,13,16,18) 116.3483 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,2) 119.7974 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,17) -116.3771 calculate D2E/DX2 analytically ! ! D88 D(15,13,16,18) -0.0141 calculate D2E/DX2 analytically ! ! D89 D(9,19,20,7) 0.0078 calculate D2E/DX2 analytically ! ! D90 D(9,19,20,22) -178.6101 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,7) 178.6424 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,22) 0.0246 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -3.185762 0.201469 -0.803298 2 6 0 -2.115486 -0.124024 0.026831 3 6 0 -2.714088 2.500064 -0.326301 4 6 0 -3.493850 1.552169 -0.985095 5 1 0 -3.670066 -0.567480 -1.424236 6 1 0 -4.223223 1.857663 -1.750655 7 6 0 -0.564179 0.739399 -1.207831 8 1 0 0.176649 0.334793 -0.513596 9 6 0 -0.874774 2.100943 -1.391064 10 1 0 -0.418171 2.942908 -0.864680 11 1 0 -2.811775 3.567777 -0.582518 12 1 0 -1.733888 -1.157882 0.053593 13 6 0 -2.149712 2.193518 1.018761 14 1 0 -1.239553 2.822706 1.207380 15 1 0 -2.915134 2.502648 1.784735 16 6 0 -1.813800 0.721320 1.216783 17 1 0 -0.734627 0.610247 1.504721 18 1 0 -2.416667 0.318948 2.078627 19 6 0 -1.349492 2.254095 -2.794244 20 6 0 -0.846598 0.050928 -2.497824 21 8 0 -1.325393 0.995547 -3.427139 22 8 0 -0.746519 -1.097471 -2.899016 23 8 0 -1.726252 3.193503 -3.476399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393036 0.000000 3 C 2.394482 2.714566 0.000000 4 C 1.397269 2.394474 1.393035 0.000000 5 H 1.100635 2.172318 3.395465 2.171822 0.000000 6 H 2.171818 3.395452 2.172315 1.100633 2.508755 7 C 2.706605 2.162509 2.915329 3.048471 3.376581 8 H 3.377500 2.399262 3.616606 3.895752 4.054698 9 C 3.048629 2.915523 2.162428 2.706571 3.864614 10 H 3.896001 3.616870 2.399416 3.377641 4.817754 11 H 3.394207 3.805985 1.102362 2.165634 4.306449 12 H 2.165649 1.102359 3.806006 3.394218 2.506260 13 C 2.891636 2.521130 1.490530 2.496693 3.987834 14 H 3.834246 3.293049 2.151866 3.391617 4.932156 15 H 3.473698 3.260225 2.120589 2.985009 4.504787 16 C 2.496647 1.490505 2.521023 2.891564 3.475875 17 H 3.391477 2.151764 3.292767 3.834021 4.310758 18 H 2.985097 2.120567 3.260277 3.473838 3.824502 19 C 3.398386 3.768377 2.830789 2.892057 3.901701 20 C 2.892364 2.831001 3.768462 3.398532 3.083341 21 O 3.313016 3.715857 3.715810 3.312946 3.457190 22 O 3.468311 3.373759 4.840708 4.269837 3.317076 23 O 4.269416 4.840466 3.373396 3.467705 4.704762 6 7 8 9 10 6 H 0.000000 7 C 3.864424 0.000000 8 H 4.817502 1.092930 0.000000 9 C 3.376478 1.408490 2.234888 0.000000 10 H 4.054767 2.234843 2.698025 1.092919 0.000000 11 H 2.506236 3.666391 4.403137 2.560727 2.489863 12 H 4.306462 2.561071 2.489966 3.666749 4.403500 13 C 3.475904 3.096141 3.348871 2.727873 2.665928 14 H 4.310866 3.260298 3.340225 2.721382 2.232163 15 H 3.824406 4.194220 4.420525 3.796068 3.667159 16 C 3.987766 2.727752 2.665615 3.096126 3.348989 17 H 4.931919 2.720969 2.231570 3.259967 3.339987 18 H 4.504963 3.795958 3.666765 4.194246 4.420658 19 C 3.082948 2.329748 3.348758 1.489204 2.250564 20 C 3.901814 1.489240 2.250505 2.329866 3.348770 21 O 3.457060 2.360166 3.343868 2.360203 3.343869 22 O 4.705212 2.503487 2.931526 3.538392 4.535526 23 O 3.316252 3.538282 4.535577 2.503463 2.931714 11 12 13 14 15 11 H 0.000000 12 H 4.888592 0.000000 13 C 2.211562 3.512313 0.000000 14 H 2.496146 4.173808 1.122428 0.000000 15 H 2.597898 4.218017 1.126121 1.800929 0.000000 16 C 3.512229 2.211514 1.522964 2.178457 2.169939 17 H 4.173499 2.496112 2.178387 2.288742 2.900723 18 H 4.218139 2.597687 2.169930 2.900599 2.259067 19 C 2.959014 4.460888 3.896540 4.043316 4.845623 20 C 4.460779 2.959431 4.319163 4.643889 5.350708 21 O 4.113097 4.113346 4.677677 4.982434 5.653517 22 O 5.603212 3.113912 5.305519 5.698540 6.292954 23 O 3.113356 5.603165 4.624473 4.723574 5.437854 16 17 18 19 20 16 C 0.000000 17 H 1.122436 0.000000 18 H 1.126112 1.800967 0.000000 19 C 4.318949 4.643425 5.350564 0.000000 20 C 3.896563 4.042987 4.845705 2.279191 0.000000 21 O 4.677579 4.982038 5.653506 1.408929 1.408963 22 O 4.624596 4.723277 5.438067 3.406985 1.220569 23 O 5.305215 5.698078 6.292699 1.220562 3.406932 21 22 23 21 O 0.000000 22 O 2.234889 0.000000 23 O 2.234755 4.439111 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 0.846088 -0.698521 1.436173 2 6 0 1.303313 -1.357355 0.297124 3 6 0 1.303468 1.357211 0.296736 4 6 0 0.846131 0.698748 1.435953 5 1 0 0.348989 -1.254124 2.245861 6 1 0 0.349057 1.254631 2.245462 7 6 0 -0.277404 -0.704280 -1.026233 8 1 0 0.142188 -1.349211 -1.802443 9 6 0 -0.277328 0.704210 -1.026431 10 1 0 0.142204 1.348814 -1.802930 11 1 0 1.153310 2.444202 0.191364 12 1 0 1.153224 -2.444390 0.192129 13 6 0 2.401735 0.761274 -0.515883 14 1 0 2.352708 1.144103 -1.569867 15 1 0 3.376328 1.129248 -0.088203 16 6 0 2.401533 -0.761689 -0.515711 17 1 0 2.352133 -1.144639 -1.569642 18 1 0 3.376128 -1.129819 -0.088190 19 6 0 -1.466800 1.139656 -0.243315 20 6 0 -1.467086 -1.139535 -0.243262 21 8 0 -2.154798 0.000178 0.218562 22 8 0 -1.949650 -2.219465 0.057856 23 8 0 -1.949073 2.219646 0.058027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577719 0.8581448 0.6509895 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 468.6251754541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\Diels Alder\3_DIELS_ALDER_TS_ENDO.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047786393E-01 A.U. after 2 cycles Convg = 0.1067D-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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.55278 -1.45886 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150343 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150356 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847292 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206891 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206852 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826713 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861268 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140025 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900624 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140035 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678892 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678888 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258649 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265276 Mulliken atomic charges: 1 1 C -0.150343 2 C -0.083465 3 C -0.083462 4 C -0.150356 5 H 0.152708 6 H 0.152716 7 C -0.206891 8 H 0.173271 9 C -0.206852 10 H 0.173287 11 H 0.138729 12 H 0.138732 13 C -0.140025 14 H 0.090104 15 H 0.099376 16 C -0.140035 17 H 0.090089 18 H 0.099379 19 C 0.321108 20 C 0.321112 21 O -0.258649 22 O -0.265258 23 O -0.265276 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002365 2 C 0.055267 3 C 0.055267 4 C 0.002360 7 C -0.033620 9 C -0.033565 13 C 0.049456 16 C 0.049433 19 C 0.321108 20 C 0.321112 21 O -0.258649 22 O -0.265258 23 O -0.265276 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188959 2 C -0.066667 3 C -0.066685 4 C -0.188977 5 H 0.147449 6 H 0.147459 7 C -0.150640 8 H 0.116803 9 C -0.150597 10 H 0.116830 11 H 0.098193 12 H 0.098191 13 C -0.041858 14 H 0.036087 15 H 0.050494 16 C -0.041883 17 H 0.036068 18 H 0.050498 19 C 1.114890 20 C 1.114999 21 O -0.809702 22 O -0.711021 23 O -0.710972 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041511 2 C 0.031524 3 C 0.031508 4 C -0.041518 5 H 0.000000 6 H 0.000000 7 C -0.033837 8 H 0.000000 9 C -0.033767 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.044723 14 H 0.000000 15 H 0.000000 16 C 0.044683 17 H 0.000000 18 H 0.000000 19 C 1.114890 20 C 1.114999 21 O -0.809702 22 O -0.711021 23 O -0.710972 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8563 Y= -0.0006 Z= -1.9282 Tot= 6.1655 N-N= 4.686251754541D+02 E-N=-8.394535302756D+02 KE=-4.711715986726D+01 Exact polarizability: 98.577 0.004 121.595 0.847 0.000 82.632 Approx polarizability: 66.315 0.006 116.033 0.811 0.000 72.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.2184 -2.4215 -1.5599 -1.1058 -0.0104 0.3523 Low frequencies --- 0.5558 62.3746 111.7154 ****** 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 -- -806.2184 62.3746 111.7154 Red. masses -- 6.7027 4.3320 6.8016 Frc consts -- 2.5669 0.0099 0.0500 IR Inten -- 71.6537 1.5337 3.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 8 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 12 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 13 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 15 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 16 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 18 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 19 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.5796 166.3469 188.0646 Red. masses -- 7.1857 15.5210 2.2246 Frc consts -- 0.0546 0.2530 0.0464 IR Inten -- 0.2321 0.9933 0.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.03 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.02 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 11 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 14 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 15 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 16 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 18 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 19 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 20 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7374 241.4626 340.3281 Red. masses -- 4.0736 3.2228 3.0427 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6926 0.6164 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 5 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 7 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 8 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 10 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 11 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 12 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 13 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 14 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 15 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 16 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 19 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 20 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 21 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 10 11 12 A A A Frequencies -- 392.2912 447.5557 492.3794 Red. masses -- 10.8466 7.7063 2.1131 Frc consts -- 0.9835 0.9095 0.3018 IR Inten -- 18.5003 0.2210 0.3109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 2 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 3 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 5 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 6 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 7 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 8 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 9 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 10 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 11 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 12 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 13 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 14 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 15 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 16 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 17 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 18 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 19 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 23 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6510 583.1890 600.5830 Red. masses -- 6.4144 5.5391 5.4328 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8580 0.8274 0.7994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 4 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 8 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 9 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 10 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 11 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 12 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 13 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 14 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 17 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 19 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8291 698.3431 732.3192 Red. masses -- 7.2706 12.1315 5.8996 Frc consts -- 1.9682 3.4858 1.8641 IR Inten -- 6.6251 1.3965 5.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.03 -0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 3 6 0.03 0.11 0.02 0.00 0.02 0.00 0.03 -0.01 0.02 4 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 6 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 7 6 0.05 -0.03 0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 8 1 0.31 0.09 0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 9 6 0.05 0.03 0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 10 1 0.31 -0.09 0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 11 1 0.21 0.15 0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 12 1 0.21 -0.15 0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 13 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 15 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 16 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 17 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 18 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 19 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 20 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 21 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 0.02 0.00 22 8 0.05 -0.06 0.09 0.13 0.37 -0.06 0.09 0.10 0.03 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3488 800.3264 801.7951 Red. masses -- 6.3600 1.2578 1.1393 Frc consts -- 2.2411 0.4747 0.4315 IR Inten -- 2.2975 1.0087 62.4864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 7 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 8 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 11 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 12 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 13 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 16 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 18 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 19 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6417 895.8270 974.0007 Red. masses -- 1.5249 1.1396 1.5953 Frc consts -- 0.6952 0.5388 0.8917 IR Inten -- 1.6582 15.7644 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 2 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 3 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 4 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 5 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 6 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 7 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 8 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 9 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 12 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 13 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 14 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 15 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 16 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 17 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 18 1 -0.15 0.02 0.20 0.01 -0.11 -0.09 -0.12 0.03 0.14 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7409 982.9077 995.1451 Red. masses -- 1.3121 1.4266 1.9000 Frc consts -- 0.7436 0.8121 1.1086 IR Inten -- 1.7865 6.1661 0.0638 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 -0.18 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 8 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 -0.22 -0.11 -0.21 -0.33 -0.15 -0.31 11 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 12 1 0.38 -0.05 0.23 -0.19 0.03 -0.14 0.26 0.06 0.14 13 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 14 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 1 -0.07 0.16 -0.01 -0.04 0.02 0.06 0.11 -0.13 -0.14 16 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 17 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 18 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 19 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 20 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7434 1060.4098 1071.3900 Red. masses -- 2.1773 1.6520 1.9842 Frc consts -- 1.4380 1.0945 1.3419 IR Inten -- 1.7717 2.3182 7.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 7 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 8 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 9 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 10 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 11 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 12 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 13 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 14 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 15 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 16 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.02 0.00 0.04 17 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 18 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.01 -0.15 19 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 20 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 21 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0708 1099.5595 1099.7218 Red. masses -- 1.5932 2.3440 1.7801 Frc consts -- 1.1236 1.6697 1.2684 IR Inten -- 5.1847 7.7928 13.9429 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 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 5 1 -0.02 0.03 0.01 0.00 -0.03 -0.01 0.14 -0.34 -0.19 6 1 -0.02 -0.03 0.01 -0.01 0.00 0.00 -0.14 -0.34 0.19 7 6 -0.10 0.03 0.06 0.13 0.01 -0.10 0.03 -0.02 0.01 8 1 0.27 0.55 -0.16 0.42 0.43 -0.29 -0.02 0.11 -0.13 9 6 -0.10 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 0.00 10 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 0.00 0.13 0.15 11 1 0.03 0.03 0.16 0.04 0.00 -0.05 0.05 0.11 0.16 12 1 0.03 -0.03 0.16 0.03 0.01 -0.06 -0.05 0.11 -0.16 13 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 14 1 0.06 -0.05 -0.05 0.01 -0.04 -0.01 0.08 -0.25 -0.10 15 1 -0.05 0.19 0.01 0.02 -0.04 -0.04 0.23 -0.18 -0.22 16 6 0.03 -0.03 -0.02 -0.02 0.02 0.01 -0.10 -0.01 0.02 17 1 0.06 0.05 -0.05 0.00 0.02 0.00 -0.08 -0.25 0.10 18 1 -0.05 -0.19 0.01 0.00 0.02 -0.03 -0.23 -0.18 0.23 19 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.02 0.00 20 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 21 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 22 8 0.02 0.05 -0.02 -0.04 -0.07 0.02 0.00 -0.01 0.00 23 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4723 1170.7395 1182.0246 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0063 IR Inten -- 1.6790 1.5613 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 12 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 13 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 1 -0.22 0.36 0.16 -0.16 0.50 0.07 0.12 -0.14 -0.11 16 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 17 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 18 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5403 1204.1055 1208.9857 Red. masses -- 1.4136 1.1462 3.0916 Frc consts -- 1.2024 0.9791 2.6624 IR Inten -- 1.1208 32.1699 234.8963 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 8 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 11 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 12 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 13 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 16 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 17 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 19 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 20 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4284 1306.5705 1335.6792 Red. masses -- 1.1165 2.8480 1.3215 Frc consts -- 1.0121 2.8646 1.3891 IR Inten -- 2.6988 10.9757 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 7 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 8 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 11 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 12 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 18 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 19 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4354 1391.5464 1403.8698 Red. masses -- 1.1140 7.9938 1.4317 Frc consts -- 1.2708 9.1201 1.6625 IR Inten -- 2.8361 207.3633 10.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 8 1 -0.03 -0.01 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 1 0.03 -0.02 0.00 -0.22 0.24 0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 12 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 13 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 14 1 -0.43 -0.24 -0.08 -0.19 -0.08 -0.02 0.48 0.12 0.03 15 1 -0.07 -0.25 0.41 -0.03 -0.10 0.17 0.11 0.17 -0.42 16 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 17 1 0.44 -0.24 0.08 -0.12 0.04 -0.01 0.48 -0.12 0.03 18 1 0.07 -0.25 -0.41 -0.02 0.06 0.10 0.11 -0.17 -0.42 19 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 20 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 21 8 0.00 0.00 0.00 -0.28 0.00 0.18 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2453 1441.4307 1480.0295 Red. masses -- 2.1060 2.3170 5.6593 Frc consts -- 2.4607 2.8364 7.3038 IR Inten -- 1.5142 3.1189 98.2070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.08 2 6 0.03 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 3 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 8 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 11 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 12 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 13 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 14 1 -0.21 -0.38 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.05 15 1 0.05 -0.34 0.24 -0.17 0.30 0.19 0.13 -0.16 -0.09 16 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 17 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.05 18 1 0.05 0.34 0.24 0.17 0.30 -0.19 0.13 0.16 -0.09 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9328 1672.4714 1695.4251 Red. masses -- 4.5387 9.5410 8.4346 Frc consts -- 6.3826 15.7239 14.2848 IR Inten -- 2.8083 13.5620 18.2328 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 8 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 12 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 13 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 16 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 18 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3672 2175.8035 2985.5542 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1673 35.9187 5.7043 IR Inten -- 616.8002 199.7476 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 19 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 20 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0740 3078.3763 3079.2667 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2873 6.3353 2.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 14 1 0.00 -0.14 0.36 0.04 -0.19 0.54 0.04 -0.19 0.54 15 1 0.51 0.20 0.21 -0.33 -0.12 -0.16 -0.37 -0.13 -0.18 16 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 17 1 0.00 0.14 0.36 0.04 0.20 0.56 -0.04 -0.18 -0.52 18 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.12 0.17 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 -- 3164.4987 3165.4652 3179.4995 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4200 IR Inten -- 49.6129 10.5342 46.1010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.10 0.68 -0.07 -0.09 0.66 -0.07 0.02 -0.16 0.02 12 1 0.09 0.67 0.07 -0.10 -0.67 -0.07 -0.02 -0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3189.8699 3220.2097 3227.0193 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6019 6.6720 IR Inten -- 73.8367 52.8361 86.2684 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 0.27 0.41 -0.49 -0.27 -0.42 0.50 11 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.871622103.072942772.30443 X 0.99984 -0.00001 -0.01763 Y 0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25777 0.85814 0.65099 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.6 (Joules/Mol) 116.08882 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.74 160.73 163.42 239.34 270.58 (Kelvin) 319.03 347.41 489.66 564.42 643.93 708.42 790.82 839.08 864.10 975.24 1004.76 1053.64 1112.68 1151.49 1153.60 1265.61 1288.89 1401.37 1411.07 1414.18 1431.79 1523.29 1525.69 1541.49 1574.12 1582.02 1582.25 1676.85 1684.43 1700.67 1728.75 1732.44 1739.46 1784.70 1879.86 1921.74 2001.96 2002.12 2019.85 2026.15 2073.89 2129.43 2222.81 2406.31 2439.34 3020.52 3130.49 4295.54 4327.94 4429.09 4430.37 4553.00 4554.39 4574.58 4589.51 4633.16 4642.96 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.446 99.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.564 Vibration 1 0.597 1.972 4.381 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340339D-68 -68.468088 -157.653599 Total V=0 0.422192D+17 16.625510 38.281652 Vib (Bot) 0.351962D-82 -82.453504 -189.856210 Vib (Bot) 1 0.330976D+01 0.519796 1.196875 Vib (Bot) 2 0.183266D+01 0.263083 0.605770 Vib (Bot) 3 0.180185D+01 0.255719 0.588815 Vib (Bot) 4 0.121291D+01 0.083829 0.193023 Vib (Bot) 5 0.106496D+01 0.027332 0.062934 Vib (Bot) 6 0.891411D+00 -0.049922 -0.114949 Vib (Bot) 7 0.811512D+00 -0.090705 -0.208856 Vib (Bot) 8 0.545493D+00 -0.263211 -0.606065 Vib (Bot) 9 0.456896D+00 -0.340183 -0.783300 Vib (Bot) 10 0.383923D+00 -0.415756 -0.957313 Vib (Bot) 11 0.336044D+00 -0.473603 -1.090512 Vib (Bot) 12 0.285609D+00 -0.544229 -1.253133 Vib (Bot) 13 0.260456D+00 -0.584265 -1.345321 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392411 Vib (V=0) 0.436610D+03 2.640094 6.079040 Vib (V=0) 1 0.384731D+01 0.585157 1.347375 Vib (V=0) 2 0.239965D+01 0.380147 0.875321 Vib (V=0) 3 0.236994D+01 0.374737 0.862864 Vib (V=0) 4 0.181193D+01 0.258141 0.594391 Vib (V=0) 5 0.167649D+01 0.224401 0.516703 Vib (V=0) 6 0.152206D+01 0.182433 0.420067 Vib (V=0) 7 0.145318D+01 0.162319 0.373754 Vib (V=0) 8 0.123997D+01 0.093413 0.215091 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113039D+01 0.053230 0.122567 Vib (V=0) 11 0.110243D+01 0.042352 0.097520 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106377D+01 0.026848 0.061820 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103538D+07 6.015101 13.850281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007182 0.000007403 -0.000017195 2 6 -0.000047104 0.000003654 0.000000962 3 6 -0.000018835 0.000005517 0.000011193 4 6 0.000002962 -0.000013091 -0.000005987 5 1 -0.000000194 0.000001993 0.000001240 6 1 0.000000782 -0.000000183 -0.000000117 7 6 0.000019714 0.000008297 -0.000010933 8 1 0.000001809 0.000008823 -0.000000144 9 6 0.000009949 -0.000063220 0.000004664 10 1 -0.000005169 0.000002244 0.000005018 11 1 0.000001711 0.000004850 0.000007590 12 1 0.000011950 0.000001916 -0.000001573 13 6 -0.000005117 0.000001583 -0.000009395 14 1 0.000002113 -0.000004717 -0.000001463 15 1 0.000000041 0.000001864 -0.000002779 16 6 0.000033076 0.000004210 0.000025196 17 1 -0.000001095 0.000000994 0.000011042 18 1 0.000000006 -0.000003112 0.000002384 19 6 -0.000011485 0.000028848 -0.000009862 20 6 -0.000008651 -0.000000001 0.000016276 21 8 0.000010974 -0.000039293 -0.000007480 22 8 -0.000002088 0.000011578 -0.000005235 23 8 -0.000002529 0.000029844 -0.000013403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063220 RMS 0.000014665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031241 RMS 0.000006671 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06450 0.00127 0.00393 0.00543 0.00798 Eigenvalues --- 0.00837 0.01129 0.01244 0.01528 0.01829 Eigenvalues --- 0.01892 0.02330 0.02426 0.02493 0.03084 Eigenvalues --- 0.03429 0.03534 0.03622 0.03745 0.03828 Eigenvalues --- 0.04062 0.04699 0.04837 0.04971 0.05215 Eigenvalues --- 0.05589 0.07130 0.07196 0.07867 0.07963 Eigenvalues --- 0.08530 0.08682 0.10383 0.10860 0.11074 Eigenvalues --- 0.11129 0.12072 0.13401 0.17050 0.17179 Eigenvalues --- 0.29914 0.30405 0.31502 0.31744 0.32146 Eigenvalues --- 0.34253 0.35172 0.35261 0.35720 0.36063 Eigenvalues --- 0.36195 0.36969 0.37399 0.38324 0.40546 Eigenvalues --- 0.41001 0.44742 0.50816 0.53813 0.57185 Eigenvalues --- 0.64408 1.17026 1.17375 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.57149 -0.57148 0.14306 -0.12719 0.12583 R1 D77 D65 D58 D60 1 0.12583 -0.11861 0.11859 -0.11808 0.11807 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012770 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00000 0.00000 0.00003 0.00003 2.63249 R2 2.64046 -0.00001 0.00000 -0.00005 -0.00005 2.64040 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 4.08655 0.00001 0.00000 -0.00023 -0.00023 4.08632 R5 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R6 2.81665 0.00003 0.00000 0.00005 0.00005 2.81670 R7 2.63245 0.00000 0.00000 0.00003 0.00003 2.63249 R8 4.08640 0.00001 0.00000 -0.00008 -0.00008 4.08632 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66166 -0.00002 0.00000 0.00000 0.00000 2.66166 R14 2.81425 0.00000 0.00000 -0.00002 -0.00002 2.81424 R15 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R16 2.81419 0.00002 0.00000 0.00005 0.00005 2.81424 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R19 2.87798 0.00000 0.00000 0.00000 0.00000 2.87799 R20 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12108 R21 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R22 4.30705 0.00001 0.00000 0.00008 0.00008 4.30712 R23 2.66249 0.00003 0.00000 0.00006 0.00006 2.66255 R24 2.30653 0.00003 0.00000 0.00001 0.00001 2.30654 R25 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R26 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A4 1.68870 -0.00001 0.00000 -0.00009 -0.00009 1.68861 A5 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A6 2.09294 0.00001 0.00000 0.00008 0.00008 2.09302 A7 1.71125 0.00000 0.00000 -0.00015 -0.00015 1.71110 A8 1.65506 0.00001 0.00000 0.00014 0.00014 1.65520 A9 2.02914 -0.00001 0.00000 -0.00007 -0.00007 2.02907 A10 1.68873 -0.00001 0.00000 -0.00012 -0.00012 1.68861 A11 2.09387 0.00000 0.00000 0.00005 0.00005 2.09392 A12 2.09297 0.00001 0.00000 0.00005 0.00005 2.09302 A13 1.71095 0.00000 0.00000 0.00014 0.00014 1.71110 A14 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A15 2.02917 -0.00001 0.00000 -0.00010 -0.00010 2.02907 A16 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06326 A17 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A18 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.54658 0.00000 0.00000 0.00014 0.00014 1.54671 A20 1.87763 0.00000 0.00000 -0.00006 -0.00006 1.87757 A21 1.74562 0.00000 0.00000 0.00010 0.00010 1.74572 A22 2.20182 0.00000 0.00000 -0.00012 -0.00012 2.20170 A23 2.10322 0.00000 0.00000 0.00007 0.00007 2.10329 A24 1.86751 0.00000 0.00000 -0.00004 -0.00004 1.86748 A25 1.87751 0.00000 0.00000 0.00006 0.00006 1.87757 A26 1.54681 0.00000 0.00000 -0.00010 -0.00010 1.54671 A27 1.74551 0.00000 0.00000 0.00021 0.00021 1.74572 A28 2.20176 0.00000 0.00000 -0.00005 -0.00005 2.20170 A29 1.86741 0.00001 0.00000 0.00006 0.00006 1.86748 A30 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A31 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A32 1.87548 -0.00001 0.00000 -0.00001 -0.00001 1.87546 A33 1.98194 0.00001 0.00000 0.00006 0.00006 1.98199 A34 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A35 1.91896 -0.00001 0.00000 -0.00006 -0.00006 1.91890 A36 1.90375 0.00000 0.00000 0.00003 0.00003 1.90377 A37 1.98209 -0.00002 0.00000 -0.00010 -0.00010 1.98199 A38 1.92121 0.00001 0.00000 0.00010 0.00010 1.92130 A39 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A40 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A41 1.90375 0.00001 0.00000 0.00003 0.00003 1.90377 A42 1.85775 -0.00001 0.00000 -0.00004 -0.00004 1.85771 A43 1.27418 -0.00001 0.00000 -0.00006 -0.00006 1.27412 A44 1.90280 -0.00001 0.00000 -0.00008 -0.00008 1.90272 A45 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A46 2.65681 0.00001 0.00000 0.00005 0.00005 2.65685 A47 2.02832 0.00001 0.00000 0.00007 0.00007 2.02839 A48 1.27408 0.00000 0.00000 0.00003 0.00003 1.27412 A49 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A50 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A51 2.65693 -0.00001 0.00000 -0.00007 -0.00007 2.65685 A52 2.02847 -0.00001 0.00000 -0.00007 -0.00007 2.02839 D1 -1.14969 -0.00001 0.00000 -0.00017 -0.00017 -1.14986 D2 -2.95364 0.00000 0.00000 0.00006 0.00006 -2.95357 D3 0.58782 0.00000 0.00000 -0.00004 -0.00004 0.58778 D4 1.82225 -0.00001 0.00000 -0.00009 -0.00009 1.82216 D5 0.01831 0.00001 0.00000 0.00014 0.00014 0.01845 D6 -2.72342 0.00000 0.00000 0.00004 0.00004 -2.72339 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 2.97265 0.00000 0.00000 0.00008 0.00008 2.97273 D9 -2.97272 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -3.05064 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D12 1.00394 0.00000 0.00000 0.00008 0.00008 1.00402 D13 -0.94308 0.00000 0.00000 0.00010 0.00010 -0.94299 D14 -0.92735 0.00000 0.00000 -0.00004 -0.00004 -0.92739 D15 3.12723 0.00000 0.00000 0.00005 0.00005 3.12728 D16 1.18020 0.00000 0.00000 0.00007 0.00007 1.18027 D17 1.12189 -0.00001 0.00000 -0.00010 -0.00010 1.12178 D18 -1.10672 -0.00001 0.00000 -0.00002 -0.00002 -1.10674 D19 -3.05375 -0.00001 0.00000 0.00000 0.00000 -3.05374 D20 -0.56215 0.00000 0.00000 -0.00006 -0.00006 -0.56220 D21 -2.72203 0.00000 0.00000 -0.00011 -0.00011 -2.72214 D22 1.54494 0.00000 0.00000 -0.00010 -0.00010 1.54484 D23 1.19452 0.00000 0.00000 -0.00006 -0.00006 1.19446 D24 -0.96537 0.00000 0.00000 -0.00012 -0.00012 -0.96548 D25 -2.98158 0.00000 0.00000 -0.00010 -0.00010 -2.98168 D26 2.96497 0.00000 0.00000 -0.00018 -0.00018 2.96480 D27 0.80509 0.00000 0.00000 -0.00023 -0.00023 0.80486 D28 -1.21112 0.00000 0.00000 -0.00022 -0.00022 -1.21134 D29 1.14988 0.00000 0.00000 -0.00002 -0.00002 1.14986 D30 -1.82212 0.00000 0.00000 -0.00004 -0.00004 -1.82216 D31 2.95349 0.00000 0.00000 0.00008 0.00008 2.95357 D32 -0.01851 0.00000 0.00000 0.00006 0.00006 -0.01845 D33 -0.58783 0.00000 0.00000 0.00005 0.00005 -0.58778 D34 2.72335 0.00000 0.00000 0.00003 0.00003 2.72339 D35 -1.00397 -0.00001 0.00000 -0.00005 -0.00005 -1.00402 D36 3.05061 0.00000 0.00000 0.00003 0.00003 3.05064 D37 0.94286 0.00000 0.00000 0.00012 0.00012 0.94299 D38 -3.12717 -0.00001 0.00000 -0.00011 -0.00011 -3.12728 D39 0.92741 0.00000 0.00000 -0.00003 -0.00003 0.92739 D40 -1.18034 0.00000 0.00000 0.00007 0.00007 -1.18027 D41 1.10676 0.00000 0.00000 -0.00002 -0.00002 1.10674 D42 -1.12184 0.00000 0.00000 0.00006 0.00006 -1.12178 D43 3.05359 0.00001 0.00000 0.00015 0.00015 3.05374 D44 2.72235 0.00000 0.00000 -0.00021 -0.00021 2.72214 D45 -1.54464 0.00000 0.00000 -0.00021 -0.00021 -1.54484 D46 0.56235 0.00000 0.00000 -0.00015 -0.00015 0.56220 D47 0.96555 0.00000 0.00000 -0.00007 -0.00007 0.96548 D48 2.98175 0.00000 0.00000 -0.00007 -0.00007 2.98168 D49 -1.19445 0.00000 0.00000 -0.00001 -0.00001 -1.19446 D50 -0.80466 0.00000 0.00000 -0.00020 -0.00020 -0.80486 D51 1.21154 0.00000 0.00000 -0.00020 -0.00020 1.21134 D52 -2.96465 0.00000 0.00000 -0.00014 -0.00014 -2.96480 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 1.77239 0.00000 0.00000 -0.00011 -0.00011 1.77228 D55 -1.86236 0.00000 0.00000 -0.00029 -0.00029 -1.86265 D56 -1.77220 0.00000 0.00000 -0.00008 -0.00008 -1.77228 D57 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D58 2.64862 0.00000 0.00000 -0.00037 -0.00037 2.64825 D59 1.86259 0.00000 0.00000 0.00007 0.00007 1.86265 D60 -2.64821 0.00000 0.00000 -0.00004 -0.00004 -2.64825 D61 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D62 1.95477 0.00000 0.00000 0.00011 0.00011 1.95487 D63 1.94904 0.00000 0.00000 0.00017 0.00017 1.94921 D64 -1.20265 0.00000 0.00000 0.00012 0.00012 -1.20254 D65 -2.68203 0.00000 0.00000 0.00034 0.00034 -2.68169 D66 -2.68776 0.00000 0.00000 0.00041 0.00041 -2.68735 D67 0.44373 0.00000 0.00000 0.00035 0.00035 0.44409 D68 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D69 -0.00587 0.00001 0.00000 0.00021 0.00021 -0.00566 D70 3.12562 0.00000 0.00000 0.00015 0.00015 3.12578 D71 -1.95485 0.00000 0.00000 -0.00003 -0.00003 -1.95487 D72 -1.94920 0.00000 0.00000 -0.00001 -0.00001 -1.94921 D73 1.20239 0.00000 0.00000 0.00015 0.00015 1.20254 D74 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D75 0.00550 0.00000 0.00000 0.00016 0.00016 0.00566 D76 -3.12610 0.00000 0.00000 0.00032 0.00032 -3.12578 D77 2.68171 0.00000 0.00000 -0.00002 -0.00002 2.68169 D78 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D79 -0.44425 0.00000 0.00000 0.00016 0.00016 -0.44409 D80 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D81 2.16103 0.00000 0.00000 0.00022 0.00022 2.16125 D82 -2.09124 0.00000 0.00000 0.00021 0.00021 -2.09103 D83 -2.16142 0.00000 0.00000 0.00017 0.00017 -2.16125 D84 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D85 2.03066 0.00000 0.00000 0.00024 0.00024 2.03091 D86 2.09086 0.00000 0.00000 0.00017 0.00017 2.09103 D87 -2.03116 0.00000 0.00000 0.00026 0.00026 -2.03091 D88 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D89 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D90 -3.11733 0.00000 0.00000 -0.00015 -0.00015 -3.11749 D91 3.11790 0.00000 0.00000 -0.00041 -0.00041 3.11749 D92 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-2.385533D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 2.2792 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4089 -DE/DX = 0.0 ! ! R24 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,21) 1.409 -DE/DX = 0.0 ! ! R26 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2168 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7319 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3268 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7554 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9712 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9167 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0474 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8281 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2611 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7573 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9698 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9186 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0305 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8366 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2631 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2176 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3266 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7319 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6122 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5805 -DE/DX = 0.0 ! ! A21 A(2,7,20) 100.0165 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1551 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.5055 -DE/DX = 0.0 ! ! A24 A(9,7,20) 107.0007 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5735 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6256 -DE/DX = 0.0 ! ! A27 A(3,9,19) 100.0104 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1514 -DE/DX = 0.0 ! ! A29 A(7,9,19) 106.9948 -DE/DX = 0.0 ! ! A30 A(10,9,19) 120.5148 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0837 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4569 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5567 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4378 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9483 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0767 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5656 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.077 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4573 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9425 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0766 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4411 -DE/DX = 0.0 ! ! A43 A(9,19,20) 73.0049 -DE/DX = 0.0 ! ! A44 A(9,19,21) 109.0224 -DE/DX = 0.0 ! ! A45 A(9,19,23) 134.7611 -DE/DX = 0.0 ! ! A46 A(20,19,23) 152.2238 -DE/DX = 0.0 ! ! A47 A(21,19,23) 116.2144 -DE/DX = 0.0 ! ! A48 A(7,20,19) 72.9996 -DE/DX = 0.0 ! ! A49 A(7,20,21) 109.016 -DE/DX = 0.0 ! ! A50 A(7,20,22) 134.7593 -DE/DX = 0.0 ! ! A51 A(19,20,22) 152.2307 -DE/DX = 0.0 ! ! A52 A(21,20,22) 116.2226 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8726 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2311 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6795 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4073 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0488 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0406 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0038 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3202 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3245 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7886 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5217 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -54.0348 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1333 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.177 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 67.6206 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2794 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4103 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -174.9668 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2087 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.961 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5186 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4408 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3115 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8318 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8805 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1282 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.3922 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8835 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.3997 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2226 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0606 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6802 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0367 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5233 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7874 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 54.022 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1738 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1369 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -67.6285 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4126 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2767 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 174.9579 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.979 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5012 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2204 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3218 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8416 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4368 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1034 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.4163 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.862 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5505 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -106.7056 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5395 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0106 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 151.7546 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 106.7184 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -151.7314 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0126 -DE/DX = 0.0 ! ! D62 D(2,7,20,19) 111.9999 -DE/DX = 0.0 ! ! D63 D(2,7,20,21) 111.6717 -DE/DX = 0.0 ! ! D64 D(2,7,20,22) -68.9069 -DE/DX = 0.0 ! ! D65 D(8,7,20,19) -153.6692 -DE/DX = 0.0 ! ! D66 D(8,7,20,21) -153.9973 -DE/DX = 0.0 ! ! D67 D(8,7,20,22) 25.424 -DE/DX = 0.0 ! ! D68 D(9,7,20,19) -0.0082 -DE/DX = 0.0 ! ! D69 D(9,7,20,21) -0.3364 -DE/DX = 0.0 ! ! D70 D(9,7,20,22) 179.0849 -DE/DX = 0.0 ! ! D71 D(3,9,19,20) -112.0044 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) -111.681 -DE/DX = 0.0 ! ! D73 D(3,9,19,23) 68.8917 -DE/DX = 0.0 ! ! D74 D(7,9,19,20) -0.0082 -DE/DX = 0.0 ! ! D75 D(7,9,19,21) 0.3152 -DE/DX = 0.0 ! ! D76 D(7,9,19,23) -179.1122 -DE/DX = 0.0 ! ! D77 D(10,9,19,20) 153.6504 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) 153.9738 -DE/DX = 0.0 ! ! D79 D(10,9,19,23) -25.4535 -DE/DX = 0.0 ! ! D80 D(3,13,16,2) -0.0078 -DE/DX = 0.0 ! ! D81 D(3,13,16,17) 123.8177 -DE/DX = 0.0 ! ! D82 D(3,13,16,18) -119.8193 -DE/DX = 0.0 ! ! D83 D(14,13,16,2) -123.8402 -DE/DX = 0.0 ! ! D84 D(14,13,16,17) -0.0147 -DE/DX = 0.0 ! ! D85 D(14,13,16,18) 116.3483 -DE/DX = 0.0 ! ! D86 D(15,13,16,2) 119.7974 -DE/DX = 0.0 ! ! D87 D(15,13,16,17) -116.3771 -DE/DX = 0.0 ! ! D88 D(15,13,16,18) -0.0141 -DE/DX = 0.0 ! ! D89 D(9,19,20,7) 0.0078 -DE/DX = 0.0 ! ! D90 D(9,19,20,22) -178.6101 -DE/DX = 0.0 ! ! D91 D(23,19,20,7) 178.6424 -DE/DX = 0.0 ! ! D92 D(23,19,20,22) 0.0246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP68|Freq|RAM1|ZDO|C10H10O3|WX610|30-Oct-2012|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Diels Alder T S (endo) Opt+Freq||0,1|C,-3.1857619899,0.2014685215,-0.8032977459|C,-2 .1154864038,-0.1240241741,0.0268311671|C,-2.7140879318,2.5000642622,-0 .3263005433|C,-3.4938502487,1.5521689442,-0.9850953087|H,-3.6700660492 ,-0.5674802481,-1.4242360387|H,-4.223223476,1.8576631834,-1.7506548161 |C,-0.5641793549,0.739399068,-1.2078310944|H,0.1766488488,0.3347925113 ,-0.5135962357|C,-0.8747737586,2.1009428208,-1.3910640151|H,-0.4181707 984,2.9429082002,-0.8646801682|H,-2.8117746975,3.5677770714,-0.5825183 453|H,-1.7338878984,-1.1578817356,0.0535932977|C,-2.1497121838,2.19351 82805,1.0187605702|H,-1.2395534007,2.8227062607,1.2073799046|H,-2.9151 336275,2.5026475364,1.7847348572|C,-1.8138004308,0.7213197755,1.216782 5186|H,-0.7346268806,0.6102470687,1.5047213585|H,-2.4166672503,0.31894 83933,2.0786274687|C,-1.349491938,2.2540948345,-2.7942441924|C,-0.8465 979082,0.0509275524,-2.4978237826|O,-1.3253928122,0.9955466539,-3.4271 387794|O,-0.7465194374,-1.0974707617,-2.8990163155|O,-1.7262517622,3.1 935033806,-3.4763989913||Version=EM64W-G09RevC.01|State=1-A|HF=-0.0515 048|RMSD=1.067e-009|RMSF=1.467e-005|ZeroPoint=0.1849993|Thermal=0.1951 888|Dipole=0.0282713,0.329833,2.4030146|DipoleDeriv=0.0909031,-0.05036 14,-0.1645544,-0.268389,-0.1930773,0.3080963,0.1797727,0.1855014,-0.46 47043,-0.3625868,-0.1424497,0.363485,-0.0354993,-0.0877899,0.0395497,- 0.0367938,-0.1577418,0.2503772,-0.3931693,0.0744089,0.2995071,-0.14095 86,0.010414,0.1789727,-0.1055324,0.192499,0.1827017,-0.098122,0.104451 1,-0.0232274,0.3946795,-0.1467663,-0.4090298,0.1688322,-0.1640512,-0.3 220436,0.1597138,0.0786891,-0.03098,0.0931983,0.1437053,0.030183,0.006 0053,0.0440691,0.138927,0.2223824,-0.040309,-0.0001863,-0.0442274,0.06 37374,-0.0238664,0.0415389,-0.0197965,0.1562568,-0.0650668,0.2075473,- 0.2432114,0.5379495,-0.1241001,-0.519553,-0.0097484,-0.0591199,-0.2627 53,0.170989,-0.0421692,0.0457066,-0.0713927,0.0971937,-0.0380132,0.117 3721,-0.0421349,0.0822251,0.2377649,-0.1538471,-0.3867801,-0.3878862,- 0.2989922,0.3462201,0.0953825,0.0491055,-0.3905643,0.1071312,0.0500811 ,0.0143931,0.0960868,0.1867667,0.0328544,0.0675617,0.0654735,0.0565913 ,0.073463,-0.0071752,-0.0260004,-0.0451989,0.1935547,0.0221341,-0.0068 487,-0.0382227,0.0275602,0.0770587,-0.0516941,0.0018913,-0.0135844,0.1 806355,-0.0720403,-0.0167657,-0.0115576,0.0368782,0.0015048,0.0332448, 0.0042261,-0.0106919,-0.0797335,-0.0303806,-0.015806,-0.0379636,-0.047 3439,0.0340925,0.0067145,0.0015384,0.0139152,0.0393078,0.0167721,0.015 2806,0.0170407,0.0348602,0.0573524,-0.0266477,-0.0433138,-0.0103918,0. 0507594,0.0338258,-0.0165529,-0.0059045,0.0433698,-0.0024873,-0.001030 4,-0.0065402,0.0359137,-0.0575968,0.0340081,-0.0382341,0.029769,-0.065 564,0.041263,-0.0020496,0.0097412,-0.0055343,0.0248376,-0.0121362,0.02 36062,-0.0060907,0.0421031,0.0442729,0.0155621,-0.0295312,0.0043113,0. 0526906,-0.0517082,-0.0191346,-0.0035053,0.0545307,0.2011214,-0.335776 3,0.4040738,-0.1995849,1.8192136,-0.3142508,-0.2547516,-0.232752,1.324 3344,0.2988659,-0.3364557,0.2653004,-0.6290498,1.8275383,0.2927852,-0. 2381205,-0.0539114,1.2185932,-0.2811212,0.2596223,-0.1735215,0.2753909 ,-1.4483985,0.0709117,-0.056639,0.0974845,-0.6995878,-0.3223336,0.1049 076,-0.049023,0.3633425,-1.2080396,-0.3155376,0.1114927,-0.2765859,-0. 6026899,-0.2929332,0.254761,-0.2330437,0.0476227,-1.0459323,0.380203,- 0.0119904,0.4283905,-0.7940493|Polar=86.3702549,-8.5847155,119.0729659 ,-4.0362448,-4.1805118,97.3611858|HyperPolar=173.5410249,6.132686,-14. 259434,24.575234,-280.4935524,-31.5949572,73.5612994,371.3635419,-4.14 2716,-495.3063128|PG=C01 [X(C10H10O3)]|NImag=1||0.48917150,-0.02701415 ,0.76153431,0.29640849,0.04826212,0.43503166,-0.23627915,-0.01245630,- 0.14743201,0.38661546,0.09956937,-0.10906498,0.06843218,-0.19073855,0. 60994614,-0.21194275,0.05277716,-0.22258820,0.31113273,0.05338569,0.54 124217,0.06809321,-0.09478317,0.04440446,-0.09129683,-0.01384398,0.005 88484,0.24599041,-0.00228605,-0.10177890,-0.00877631,-0.02217086,-0.01 273224,-0.00036048,0.10142089,0.74969941,-0.00206475,-0.01338707,0.006 33800,0.00601194,0.00399718,-0.00544108,0.27031804,0.04102143,0.542048 44,-0.09984300,0.11302186,-0.02419985,-0.00199315,0.04495815,-0.020036 11,-0.16392191,-0.16312477,-0.12879967,0.48461149,0.00926946,-0.365479 15,-0.00999163,0.14626877,-0.01871658,0.02634101,-0.03776900,-0.236653 09,-0.13957926,-0.01618629,0.75387092,-0.02993454,0.07636461,-0.091457 50,-0.00095898,0.03668199,-0.00663146,-0.09424372,-0.13262915,-0.16734 519,0.30541259,0.00341612,0.44725788,-0.09687296,-0.08125657,-0.067282 03,-0.01067839,-0.01366677,-0.02388757,0.00445883,0.00215014,-0.003076 97,0.00642769,-0.00126653,0.00149812,0.10091913,-0.08478583,-0.1707270 0,-0.10927431,0.00048734,0.00586541,-0.00000213,0.00208051,-0.00275159 ,0.00039395,-0.01049279,-0.03581516,-0.01615291,0.09259193,0.20376458, -0.06370732,-0.11248044,-0.12464022,-0.02270552,-0.01179394,-0.0142677 0,-0.00514532,-0.00029086,0.00258511,-0.00083313,0.00084451,0.00510347 ,0.09141094,0.12301999,0.13386153,-0.00543927,0.01342489,-0.00984893,0 .00519495,0.00084444,-0.00276630,-0.01005010,-0.00072317,-0.02188228,- 0.16207488,0.04504006,-0.12503742,-0.00047245,0.00004705,0.00095957,0. 17549167,0.02272623,-0.01777665,0.02249495,0.00035182,-0.00357487,-0.0 0008720,-0.01477823,0.00404873,-0.01618547,0.04916690,-0.05846284,0.05 428144,0.00021679,-0.00042373,0.00027907,-0.05652792,0.07788530,-0.006 94853,0.00562623,-0.00106834,-0.00487357,-0.00035495,0.00267336,-0.022 32417,-0.00422502,-0.01307738,-0.12418334,0.05849867,-0.17170186,0.000 96432,0.00015796,-0.00048994,0.15688678,-0.05908909,0.18516835,-0.0473 9090,0.03273117,-0.02168540,0.04897996,0.01264011,-0.00893338,0.030943 08,0.01423905,-0.00425473,-0.01348085,-0.03897694,-0.00594760,-0.00154 629,-0.00029740,0.00127652,-0.00078884,-0.00001296,0.00116395,0.323427 83,-0.06455995,0.06471913,-0.04192043,0.10463388,0.00823664,-0.0163248 8,0.10208749,0.01738984,-0.01733170,-0.01862139,-0.08939643,-0.0191579 1,-0.00281099,-0.00091254,0.00274345,-0.00290107,0.00024237,0.00205906 ,-0.22223770,0.61784114,0.03856829,-0.03701336,0.02506450,-0.07065114, -0.01682672,0.00747169,-0.03935971,-0.01210145,0.00545020,0.00970949,0 .04704225,0.01000295,0.00182532,0.00041334,-0.00178668,0.00122009,-0.0 0008313,-0.00169357,0.26381263,0.00184630,0.54576798,0.00672667,-0.007 66320,0.00531012,-0.02819368,-0.00560503,0.00563864,-0.00985389,-0.002 08727,0.00124901,0.00184224,0.01019661,0.00197253,0.00033029,0.0000310 7,-0.00040205,0.00027298,-0.00003232,-0.00029271,-0.15812615,0.0907730 7,-0.14165220,0.18390474,0.00260694,-0.00299209,0.00202801,-0.00721072 ,-0.00017831,0.00095859,-0.00422642,-0.00142617,0.00078613,0.00064100, 0.00404911,0.00081109,0.00011409,0.00004473,-0.00012852,0.00018264,-0. 00004763,-0.00007571,0.07555754,-0.06963508,0.06318283,-0.08446668,0.0 8882692,-0.00447384,0.00487704,-0.00370199,0.01190192,0.00230165,0.000 04227,0.00789435,0.00172805,-0.00093393,-0.00100796,-0.00713235,-0.001 56947,-0.00025376,-0.00007193,0.00019002,-0.00033406,0.00004465,0.0000 7012,-0.12893336,0.05743688,-0.14424116,0.14450740,-0.07422819,0.17481 472,-0.05024470,0.05368071,-0.03156614,0.07614474,0.01031797,-0.010110 67,0.09152828,0.02192015,-0.01626949,-0.03797710,-0.09219825,-0.018504 94,-0.00189679,-0.00043479,0.00209639,-0.00286758,0.00005113,0.0023270 7,-0.11686417,-0.00993996,0.01887756,0.00521843,0.02394496,-0.01091652 ,0.17925197,0.04173753,-0.05365656,0.03365372,-0.08307137,-0.02224009, 0.01597868,-0.08252250,-0.02914495,0.01536925,0.01724031,0.07267510,0. 01675729,0.00224557,0.00083539,-0.00186242,0.00248462,-0.00028893,-0.0 0214703,0.12843764,-0.35581739,0.01228910,-0.00240028,-0.02129489,0.01 329894,0.07540200,0.78016910,0.01539140,-0.01826997,0.01104175,-0.0163 0128,0.00132854,-0.00012129,-0.04699316,-0.00522053,0.00232448,0.01147 729,0.03244793,0.00768144,0.00050644,-0.00007097,-0.00117784,0.0011780 6,0.00004675,-0.00109128,-0.01259782,0.06865030,-0.07945405,-0.0075102 8,0.01876195,0.00237183,0.20601927,0.05819353,0.52766263,0.00650752,-0 .00844569,0.00487941,-0.01125678,-0.00212147,0.00145302,-0.02892402,-0 .00649577,0.00566035,0.00276779,0.01201093,0.00311404,0.00030501,0.000 11602,-0.00032309,0.00037280,0.00000171,-0.00042216,0.00885074,0.01733 540,-0.00286634,-0.00128469,-0.00062124,0.00129806,-0.06695118,-0.1098 5102,-0.07130894,0.09027099,-0.00041981,0.00076361,-0.00049157,0.00167 256,-0.00015687,-0.00025910,-0.00328644,0.00065909,0.00126944,-0.00020 886,-0.00081798,-0.00024436,-0.00009516,-0.00009801,-0.00002291,-0.000 03799,0.00002554,-0.00002121,-0.00929192,-0.03194745,-0.01180437,0.000 29159,0.00013408,0.00002865,-0.09228625,-0.20742278,-0.10834437,0.1039 0578,0.23756173,-0.00350199,0.00486313,-0.00295024,0.00709306,0.001602 53,-0.00079961,0.01127653,0.00263851,-0.00006136,-0.00159042,-0.006401 25,-0.00191905,-0.00025376,-0.00013691,0.00008843,-0.00024834,-0.00000 434,0.00016705,-0.00152898,-0.00682112,0.00938726,0.00109774,0.0003704 7,-0.00040341,-0.06653805,-0.09860496,-0.09763916,0.07022695,0.1203432 8,0.11971474,0.00018035,-0.00024382,-0.00566335,0.00128232,0.00084878, -0.00078643,-0.03498129,0.02614190,-0.00891648,0.00287138,-0.02222015, 0.00011809,0.00008170,-0.00058636,0.00035171,-0.00105430,-0.00029872,0 .00097691,-0.00169784,-0.00279847,0.00114545,0.00021884,0.00022358,-0. 00029211,-0.00759117,0.00847992,0.00358474,-0.00083160,0.00056081,0.00 006566,0.03986194,-0.00128859,-0.00173337,-0.00020626,-0.00125585,-0.0 0007552,0.00053633,0.02025718,-0.29428984,0.06137033,-0.00527226,-0.03 012540,-0.00076196,0.00016837,-0.00029596,-0.00001762,-0.00018616,-0.0 0002874,-0.00043125,0.00055267,0.00132583,-0.00069710,-0.00008132,-0.0 0007171,0.00016039,0.00439647,-0.00354234,-0.00100036,0.00031236,0.000 17039,0.00011213,-0.02239569,0.33845308,-0.00268070,-0.00147103,0.0020 3072,-0.00017379,-0.00071076,0.00004068,-0.00808910,0.06161402,-0.0498 6046,-0.00112384,-0.01300437,0.00447904,0.00026052,-0.00016640,-0.0001 3189,0.00064134,-0.00048216,-0.00058626,0.00085649,0.00120827,-0.00032 800,-0.00006948,-0.00012250,0.00008121,0.00362481,-0.00425208,-0.00176 338,-0.00002608,-0.00018917,0.00006744,0.01723393,-0.06952929,0.062164 33,-0.01330930,0.02799328,-0.00857103,-0.06641994,0.08725305,-0.004963 21,0.00092687,-0.00052587,-0.00030874,-0.00027786,-0.00067470,-0.00534 358,-0.00111423,-0.00005029,0.00070421,-0.00017569,0.00069690,0.000136 83,-0.00212008,-0.00702422,0.00471154,-0.00031045,-0.00074891,0.000283 61,-0.00212265,0.00137803,0.00029636,0.00023790,-0.00013411,-0.0001578 0,-0.00033805,0.00019506,0.00014810,0.07856232,0.01060602,-0.00885544, 0.00483994,0.09315773,-0.27760521,0.00572660,0.00158934,0.00026457,-0. 00079315,0.00101011,-0.00110661,-0.00143549,-0.00024608,0.00030243,0.0 0057260,-0.00006378,0.00004376,0.00012147,-0.00325537,-0.00700662,0.00 364795,-0.00054944,-0.00032069,-0.00000333,-0.00181943,0.00160479,0.00 052065,0.00020006,-0.00010896,-0.00021165,-0.00028860,-0.00000680,0.00 022454,-0.10484488,0.31740312,-0.01060724,0.01633478,-0.00060967,-0.00 561929,0.00552024,-0.03512013,-0.00083609,0.00047342,0.00005424,-0.003 55424,0.00091557,0.00186394,0.00041926,0.00048223,-0.00085720,0.000184 10,0.00026015,-0.00021427,0.00233290,0.00636739,-0.00375307,0.00001285 ,0.00021520,0.00003716,0.00169961,-0.00112864,-0.00018205,-0.00016162, 0.00012109,0.00009907,0.00030289,-0.00016838,-0.00017321,0.01371168,-0 .00256486,0.04451225,-0.00826337,0.00701751,-0.00356396,0.01276207,-0. 00150160,0.00321801,-0.08373154,0.02322310,-0.08086419,-0.01682213,-0. 01891301,-0.03311637,-0.00035701,0.00001912,0.00038958,0.00185713,-0.0 0139281,-0.00365343,-0.00296671,-0.00698177,0.00368111,0.00073413,0.00 035367,-0.00066767,-0.00958059,0.00608042,0.01187401,0.00009534,-0.000 18277,0.00114132,0.00212695,0.00443947,-0.00858788,0.00072469,-0.00034 929,-0.00134224,0.53438730,0.00163863,-0.00226084,-0.00047718,0.001425 71,-0.04152981,-0.01762229,0.01657693,-0.07888199,0.04254039,-0.010686 88,0.00774952,-0.02066262,-0.00009801,-0.00003274,0.00030532,-0.002051 04,-0.00177205,0.00012707,0.00052003,0.00007042,-0.00022023,0.00005309 ,-0.00002123,-0.00008787,0.00030932,0.00094277,-0.00163078,-0.00052422 ,-0.00014549,0.00066995,0.01032678,-0.00975846,0.02692641,-0.00111734, -0.00054925,-0.00063647,-0.00004300,0.56137818,0.00227260,-0.00320108, 0.00054608,-0.00103875,-0.02911970,0.00322420,-0.09303673,0.04328369,- 0.24538890,-0.02397824,-0.00447264,-0.03239144,0.00039387,0.00011134,- 0.00040797,-0.00119137,-0.00070784,0.00129192,0.00305835,0.00666418,-0 .00395410,-0.00077240,-0.00032055,0.00060825,0.01599252,-0.00719347,-0 .01666781,0.00002372,0.00036368,-0.00058755,-0.00670972,0.01097205,-0. 01333540,-0.00015869,-0.00121060,-0.00293133,0.04170489,-0.00576688,0. 57190004,-0.00019043,0.00025355,-0.00002156,-0.00004713,0.00073926,-0. 00008150,-0.01451163,-0.00703227,-0.01441482,-0.00041699,0.00012326,-0 .00102706,-0.00002041,-0.00000639,0.00002737,0.00004979,-0.00012898,-0 .00018813,-0.00007685,-0.00009192,0.00009072,0.00006968,0.00002495,0.0 0000707,0.00016153,0.00026557,0.00062888,-0.00006946,-0.00022034,0.000 24012,-0.00028769,0.00017825,-0.00036799,0.00004014,0.00007264,0.00013 959,-0.19806793,-0.10873341,-0.03240033,0.23603734,0.00029177,-0.00021 319,0.00017928,0.00040283,-0.00186207,0.00058025,-0.00121681,0.0044629 0,-0.00417103,0.00003465,0.00075188,0.00124782,0.00005464,0.00000073,- 0.00005972,0.00002554,0.00010906,0.00004028,-0.00010821,-0.00008188,-0 .00000244,-0.00000358,-0.00000254,-0.00000611,-0.00001806,0.00017230,- 0.00024978,0.00007566,0.00016278,-0.00027445,0.00032141,0.00011215,0.0 0029385,-0.00014921,-0.00023764,-0.00023560,-0.10747283,-0.11291868,-0 .02085376,0.12825677,0.14006990,-0.00050633,0.00065633,-0.00013815,0.0 0058223,0.00037652,-0.00026090,-0.02745240,-0.01209300,-0.01558188,-0. 00177929,0.00035187,-0.00285957,-0.00005282,-0.00000951,0.00005527,-0. 00007089,-0.00048390,-0.00049975,-0.00017361,-0.00080444,0.00034783,0. 00011632,0.00003082,-0.00006994,-0.00111076,0.00003394,-0.00100950,0.0 0123868,0.00041491,-0.00186854,-0.00023897,0.00011492,-0.00023167,0.00 003905,0.00001547,0.00004632,-0.03077268,-0.02089981,-0.04321443,0.041 98529,0.02421551,0.05793986,0.00046400,-0.00023326,0.00011176,-0.00067 377,0.00017085,-0.00036870,0.00652607,-0.00111812,0.00016084,-0.000182 72,0.00054998,-0.00084089,0.00002648,0.00002705,-0.00003877,-0.0002178 4,-0.00008886,0.00030071,0.00017952,0.00059976,-0.00009308,-0.00004967 ,-0.00004262,0.00004348,0.00086336,-0.00051495,-0.00106294,-0.00010962 ,-0.00003771,-0.00003157,-0.00002153,0.00000295,-0.00007854,-0.0000099 0,0.00008487,0.00008380,-0.14800624,0.04266165,0.10759803,-0.02746215, -0.00082174,0.01753489,0.17340256,-0.00050206,0.00038687,-0.00007048,0 .00078092,-0.00175434,0.00120643,-0.00074135,0.00518163,0.00029843,-0. 00015058,-0.00064691,0.00025865,0.00003622,-0.00000545,-0.00002996,0.0 0011927,0.00004239,-0.00014696,-0.00012159,-0.00014278,0.00004118,0.00 001370,-0.00001487,0.00004126,-0.00038995,0.00024958,0.00091021,0.0000 7099,0.00006709,0.00001299,0.00009918,-0.00009984,0.00018496,0.0002357 7,-0.00004086,-0.00059125,0.04112429,-0.05290018,-0.04153013,-0.011082 13,0.00478470,0.00664345,-0.05423138,0.07086691,0.00139183,-0.00135435 ,0.00072347,-0.00150217,0.00035969,-0.00039131,0.00982557,-0.00455201, -0.03907083,0.00076025,0.00296746,-0.00018498,0.00002491,0.00002523,-0 .00005614,-0.00045455,-0.00003530,0.00055270,0.00052445,0.00156932,-0. 00045136,-0.00014352,-0.00006836,0.00011532,0.00157220,-0.00111118,-0. 00210061,-0.00026976,-0.00008189,0.00004779,-0.00007414,0.00029114,-0. 00036350,0.00001231,0.00010012,0.00014315,0.11036564,-0.04392783,-0.14 487420,0.00533919,0.00075919,0.00260875,-0.13024709,0.04940261,0.17985 312,-0.02023335,-0.00535746,-0.03795081,-0.06115512,-0.02404378,-0.039 59985,0.00386327,0.01910498,-0.00970876,-0.00365590,-0.00863399,-0.001 54351,0.00013537,0.00125012,-0.00375200,-0.00037959,-0.00003510,0.0005 0972,-0.00645973,-0.00674018,0.01273608,-0.00031120,0.00049620,0.00125 340,-0.00541228,0.00552908,0.00181773,0.00083763,-0.00014429,-0.000611 64,0.00003948,0.00016596,-0.00140098,0.00546522,0.00466772,0.00375695, -0.07887245,0.03648858,-0.00557784,0.00431326,-0.02053852,0.00055137,- 0.00550493,0.02386028,0.00340782,0.53533443,-0.01007792,0.01107892,-0. 00794860,-0.02064857,-0.14247391,-0.10199639,0.01454955,-0.01836414,0. 02375906,-0.00212408,-0.00571505,0.00036044,0.00245723,-0.00003547,-0. 00123480,0.00006793,-0.00009328,-0.00018047,-0.00044566,0.00046615,0.0 0221901,0.00052741,0.00003150,-0.00022897,-0.00147944,0.00097126,0.000 45242,0.00010647,-0.00005996,-0.00003533,0.00117280,0.00031739,-0.0007 9526,-0.00146417,-0.02322362,-0.02551946,0.03597688,-0.22986370,0.0208 1252,-0.00396948,-0.03214936,0.00076360,0.01237189,-0.02256699,-0.0051 8963,-0.00295897,0.56867715,-0.02103848,-0.01819728,-0.03231780,-0.051 53927,-0.10823582,-0.20441503,-0.01757677,0.03248718,-0.01105798,0.001 01394,0.00500000,-0.00060858,-0.00213447,0.00053066,0.00127765,0.00040 139,-0.00001040,-0.00032539,0.01249335,0.00867012,-0.01931695,0.000064 57,-0.00044867,-0.00036329,0.00609851,-0.00559751,-0.00241205,-0.00087 745,0.00011288,0.00054379,-0.00081095,0.00018259,-0.00311329,0.0000687 5,-0.00997790,-0.00321114,-0.00588925,0.02248540,-0.07037083,0.0002261 6,-0.00174930,0.00449340,0.00667928,-0.01661570,0.00284522,0.03500276, 0.02429871,0.56372236,-0.00004596,-0.00052714,-0.00010512,-0.01168395, -0.00537569,-0.01368346,0.00001260,0.00021731,0.00013940,0.00002240,-0 .00007886,0.00008907,0.00004319,0.00003106,-0.00013401,0.00000527,0.00 000664,-0.00000549,0.00028544,-0.00005430,0.00056911,-0.00016915,0.000 14237,0.00016788,-0.00012966,0.00003285,0.00004692,0.00005738,0.000008 19,0.00000930,-0.00004372,0.00002498,0.00001462,-0.00000120,-0.0002709 6,-0.00012999,-0.01177256,0.01277851,-0.00484822,0.00063747,0.00019057 ,-0.00006086,0.00007212,0.00033474,-0.00017257,-0.26102581,0.02206505, -0.05809564,0.31123482,-0.00068185,-0.00039764,-0.00225668,-0.01472595 ,0.00186440,-0.00802620,0.00069732,-0.00200789,-0.00006098,-0.00021019 ,-0.00064590,-0.00005112,-0.00011874,0.00016725,-0.00030002,-0.0000696 0,-0.00000514,0.00007738,-0.00020122,-0.00000032,0.00022761,0.00014717 ,0.00017402,-0.00017072,-0.00006416,0.00018783,0.00008010,0.00006533,0 .00000626,-0.00000734,0.00022833,-0.00007355,0.00031799,-0.00038711,-0 .00032217,-0.00042617,0.02901168,-0.01382515,0.00815556,0.00077712,-0. 00136279,0.00051259,0.00028827,-0.00194341,0.00016809,0.02125384,-0.04 153521,0.00527325,-0.02682713,0.05570884,-0.00116305,-0.00177324,-0.00 208108,-0.02692411,-0.00610443,-0.01581475,0.00054538,0.00038608,-0.00 017339,-0.00011933,-0.00068649,0.00008134,-0.00021643,0.00023209,-0.00 055152,-0.00003842,0.00000136,0.00003546,-0.00089386,-0.00078667,-0.00 096577,0.00140594,-0.00035071,-0.00178375,-0.00052902,0.00069052,0.000 13099,0.00011284,0.00000425,-0.00006637,-0.00002155,0.00003601,-0.0000 3387,-0.00005811,-0.00020149,-0.00008427,-0.00766145,0.00507873,0.0022 5123,-0.00002160,-0.00000482,0.00045390,-0.00007643,0.00039767,-0.0001 8111,-0.05638978,0.00608227,-0.05162205,0.07187583,-0.00424509,0.06709 972,-0.00018790,-0.00032121,-0.00058763,0.00500470,0.00149911,0.002501 17,-0.00044486,0.00050490,0.00005348,0.00012494,0.00003328,0.00002925, -0.00014398,0.00004574,0.00016294,0.00004561,-0.00001298,-0.00004005,0 .00037236,0.00036597,-0.00053976,-0.00004689,-0.00002854,-0.00002190,0 .00024145,-0.00031563,0.00005431,-0.00004813,0.00003505,0.00004003,0.0 0011550,-0.00005418,-0.00017030,-0.00000112,0.00006818,0.00001226,0.00 537892,0.00023192,-0.00100428,-0.00005658,0.00062291,-0.00005074,0.000 69865,0.00066205,-0.00031073,-0.10760463,-0.04617205,0.09642058,-0.027 43889,-0.00915274,0.01991973,0.12404724,0.00091423,-0.00139551,-0.0002 3459,0.00328471,0.00531646,-0.01155781,-0.00041806,-0.00236841,-0.0007 5830,0.00054079,0.00116742,0.00002948,-0.00033896,0.00003948,0.0003783 4,-0.00000266,-0.00002675,0.00000202,0.00079164,0.00064643,-0.00195579 ,-0.00019890,0.00000419,-0.00002612,0.00062460,-0.00058646,-0.00000593 ,-0.00007270,-0.00000703,0.00000967,-0.00017818,-0.00002467,0.00060197 ,-0.00001752,-0.00026058,-0.00022935,-0.01103257,-0.02543666,0.0245976 0,0.00054076,-0.00184553,0.00007415,0.00036462,-0.00149685,0.00079813, -0.04412912,-0.06500957,0.06144458,-0.00264346,0.00402807,0.00123869,0 .05193677,0.08707174,0.00178188,-0.00203795,0.00056865,0.00892543,-0.0 0303561,-0.03768617,-0.00113930,-0.00044223,-0.00000762,0.00052666,0.0 0171894,0.00028237,-0.00039355,-0.00003247,0.00048170,0.00004115,-0.00 002013,-0.00005396,0.00091957,0.00100028,-0.00200610,-0.00024211,-0.00 003574,0.00004790,0.00106139,-0.00116348,-0.00006960,-0.00015508,0.000 03208,0.00010595,0.00010048,-0.00004414,0.00000168,0.00008550,-0.00031 757,-0.00022317,0.00391462,0.01354558,-0.00516935,-0.00022026,0.000243 03,-0.00014956,-0.00003515,-0.00023367,0.00073807,0.09741726,0.0647009 7,-0.17317533,0.00423243,0.00076211,0.00334435,-0.11670639,-0.07469361 ,0.21301254,0.00616165,-0.00844715,0.00558314,-0.01399613,-0.00263118, 0.00214983,-0.00834025,-0.00338682,0.00552103,0.00293865,0.01020558,0. 00228808,0.00043693,0.00024244,0.00005136,0.00003763,-0.00022513,0.000 36373,0.00170815,0.03796059,-0.03070176,0.00200084,0.00156444,-0.00202 915,-0.08646342,-0.01735495,-0.05860944,-0.00319962,-0.00034410,-0.015 03308,-0.00017915,-0.00044010,0.00084454,0.00036651,0.00035701,-0.0003 8514,-0.00059376,0.00060910,0.00039773,-0.00016079,-0.00000513,0.00012 451,0.00013145,-0.00024611,0.00019353,0.00097232,0.00033171,-0.0010608 9,-0.00001700,0.00003992,0.00011988,-0.00009873,-0.00007516,-0.0002557 0,0.30205278,-0.00097364,0.00021279,-0.00093142,-0.00126422,-0.0018987 9,0.00151966,0.00277692,0.00241158,0.00185583,0.00076432,-0.00318625,- 0.00139476,-0.00051557,-0.00004225,0.00080624,-0.00035921,0.00083796,- 0.00051863,0.02417239,-0.03224778,0.04569739,0.00026911,-0.00417129,-0 .00245291,0.00015007,-0.05976177,0.02510299,-0.00841844,0.00449802,-0. 01749334,0.00055338,0.00066927,-0.00163846,0.00004850,-0.00005888,0.00 020499,0.00002294,-0.00068326,0.00003100,0.00000097,0.00011274,0.00000 751,-0.00002995,0.00007541,0.00003109,0.00037682,0.00014118,-0.0000605 0,0.00004339,-0.00005288,0.00001275,-0.00008273,-0.00026370,-0.0001031 9,-0.26284458,1.00211726,0.00073334,-0.00232180,0.00148107,-0.00891574 ,-0.00150765,0.00058851,0.01365637,-0.00245041,-0.01200044,0.00238769, 0.00126069,0.00027188,0.00058985,0.00069684,0.00079586,0.00034599,-0.0 0036234,0.00078119,-0.01833253,0.05214437,-0.04326114,-0.00259922,-0.0 0127669,-0.00057874,-0.06880276,0.01025120,-0.23270209,-0.00844708,-0. 00462805,-0.01909555,-0.00052180,-0.00114224,0.00108962,0.00033006,0.0 0062730,-0.00031616,-0.00127625,0.00057753,0.00024438,0.00004094,-0.00 013008,-0.00030057,0.00054334,-0.00037256,0.00030685,0.00077724,0.0003 8416,-0.00075323,-0.00003920,0.00001990,-0.00001564,-0.00006331,-0.000 07807,-0.00025139,0.26617624,-0.38327837,0.79440096,0.00580019,-0.0051 8552,0.00320241,-0.00761368,0.00022491,0.00617789,-0.01290174,-0.00206 488,0.00241657,0.00119270,0.00975513,0.00224881,-0.00005423,-0.0001956 0,0.00011192,0.00017586,0.00000682,0.00036526,-0.08295923,-0.00254447, -0.03407448,-0.00346343,-0.00919425,-0.01844218,0.01944636,-0.01116717 ,-0.00188606,0.00190690,0.00042122,-0.00294073,0.00042593,-0.00014615, -0.00018739,0.00007412,0.00008490,-0.00001666,0.00109530,-0.00010612,- 0.00088059,0.00000358,0.00002043,0.00011352,-0.00016906,0.00003584,-0. 00028896,-0.00033249,-0.00029843,0.00042854,-0.00011879,-0.00007356,0. 00015001,-0.00001434,0.00022118,0.00011776,-0.00776987,0.04794901,0.01 739260,0.21985796,0.00411438,-0.00538722,0.00398261,-0.00392726,0.0019 5677,-0.00309978,-0.00634519,-0.00322712,0.00019937,0.00123385,0.00625 453,0.00213370,-0.00006098,0.00117340,0.00052045,0.00086878,-0.0000606 7,-0.00042799,-0.02287290,-0.09056208,-0.08677068,0.00099944,0.0071675 6,0.00231934,0.00563835,-0.07641309,-0.04566847,0.00159679,-0.00318253 ,0.00208236,0.00035671,-0.00033596,-0.00032845,-0.00119021,0.00114200, 0.00176105,0.00033840,-0.00012808,-0.00055657,-0.00002260,-0.00007340, 0.00005511,0.00009293,-0.00016895,-0.00003605,-0.00012234,-0.00106972, 0.00048299,-0.00010845,0.00008302,-0.00005788,0.00007721,0.00035632,0. 00004923,0.02339430,-0.14465169,0.00009681,-0.11476848,1.28088216,0.00 204377,0.00108554,-0.00038789,0.01295611,0.00460933,-0.01226954,-0.008 14859,-0.00170905,0.00081719,-0.00067793,0.00174975,0.00041157,0.00012 953,0.00036469,0.00053735,0.00059586,-0.00014318,0.00107569,-0.0448596 8,-0.07670481,-0.20532957,-0.00926609,-0.00695058,-0.02150611,0.008149 84,-0.04700127,-0.01681797,-0.00325970,0.00070430,-0.00147322,0.000536 83,-0.00042234,-0.00009812,-0.00074258,0.00078846,0.00036462,0.0009179 5,-0.00017164,-0.00060687,-0.00002086,-0.00001899,-0.00001561,-0.00011 291,0.00002291,-0.00027587,-0.00094002,-0.00075844,0.00037055,0.000020 03,0.00003083,-0.00031294,0.00030409,0.00057521,0.00017175,0.00675193, 0.06117466,0.05029388,0.07500802,0.32867835,0.59761729,-0.00193991,0.0 0097918,-0.00017239,0.00103662,-0.00041225,-0.00061000,0.00326126,0.00 076155,-0.00113588,-0.00110985,-0.00224663,0.00031148,0.00001513,0.000 15305,-0.00027520,0.00010260,-0.00006926,-0.00051171,0.00571145,0.0032 8387,-0.03214304,0.00043543,-0.00044112,-0.00070242,0.01031598,-0.0030 0468,-0.01606984,0.00045142,-0.00005100,0.00023240,-0.00014901,0.00010 463,0.00002582,-0.00006786,-0.00004965,0.00016425,-0.00013506,-0.00000 532,0.00004625,0.00003780,0.00001018,-0.00002371,0.00005808,0.00001358 ,0.00004617,0.00016982,0.00003746,-0.00015986,0.00005668,0.00000615,-0 .00000258,0.00001852,-0.00008098,-0.00002632,-0.05116107,-0.01979835,- 0.01410777,-0.08136779,0.04435199,-0.07158602,0.10479045,-0.00043291,0 .00149591,-0.00004063,0.00536821,0.00185280,-0.00123287,-0.00509940,-0 .00013293,0.00064564,-0.00068965,0.00080793,-0.00016421,0.00017775,-0. 00039474,-0.00066266,-0.00000438,-0.00030230,0.00049199,0.00441774,0.0 0217596,0.01836280,0.00000645,0.00112437,0.00150029,-0.00454426,-0.019 47671,-0.04545158,-0.00050484,0.00134606,-0.00285713,0.00008452,-0.000 07442,0.00028715,-0.00007464,-0.00025742,-0.00020418,0.00070650,0.0000 1126,-0.00047485,0.00004768,0.00003175,0.00005439,-0.00015618,0.000142 67,-0.00020426,-0.00063063,-0.00017339,0.00042756,-0.00002009,-0.00001 478,-0.00002993,0.00009407,0.00022057,0.00015868,-0.01135659,-0.190261 64,-0.11739915,0.03603751,-0.09923936,0.08440335,-0.08539236,0.5453412 3,0.00072573,-0.00061972,0.00049091,-0.00188745,-0.00043880,0.00028793 ,-0.00045413,-0.00028368,0.00005039,0.00048915,0.00066181,0.00034776,- 0.00005083,-0.00009524,-0.00023557,-0.00006830,0.00007639,-0.00041573, -0.03339638,0.01607246,-0.07512276,0.00040458,-0.00373381,-0.00314270, -0.01785069,-0.04385692,-0.05806879,-0.00092412,0.00236477,-0.00338114 ,-0.00011331,0.00012474,-0.00007790,-0.00003079,-0.00011843,0.00002423 ,0.00001389,0.00000529,-0.00010598,0.00001029,0.00007932,0.00010282,0. 00003750,0.00002608,0.00002502,0.00019577,0.00002123,-0.00022627,0.000 04719,-0.00003584,0.00013048,0.00002170,-0.00006261,-0.00001329,-0.010 64370,-0.13516223,-0.16470059,-0.07403262,0.10240892,-0.22543028,0.140 47350,0.02297866,0.49382982,-0.00145387,0.00105196,-0.00005367,0.00135 825,0.00033191,-0.00022471,0.00170730,0.00023345,-0.00022418,-0.000248 33,-0.00127433,-0.00015899,0.00016813,-0.00016866,-0.00022818,-0.00002 342,-0.00000790,-0.00008974,0.01533160,-0.00553839,-0.00401962,0.00013 832,0.00099434,0.00053246,-0.00105184,0.00139238,-0.00029157,-0.000292 64,-0.00009066,0.00038886,-0.00000810,0.00001484,-0.00000712,-0.000123 51,-0.00005365,-0.00022525,-0.00013391,0.00001782,0.00014754,-0.000007 41,0.00000280,-0.00001357,0.00002527,-0.00000525,0.00003618,-0.0000177 0,0.00002896,0.00001605,0.00000840,0.00002634,-0.00001577,0.00002466,- 0.00000643,-0.00000122,0.00244988,-0.00378471,-0.00630568,-0.05875482, 0.06814631,0.02908545,0.00443944,0.03282862,-0.00107976,0.03744857,-0. 00156625,0.00288455,-0.00258304,0.00162390,-0.00118300,0.00179400,0.00 329700,0.00125025,0.00005295,-0.00050892,-0.00315725,-0.00116814,-0.00 006072,-0.00079202,-0.00036176,-0.00048762,0.00004280,0.00013222,0.002 22448,-0.03972122,-0.02901005,0.00028044,-0.00137230,0.00017267,-0.005 04012,0.00374149,-0.00411158,0.00067232,-0.00014302,-0.00024346,-0.000 11628,0.00023737,0.00007696,0.00058760,-0.00095527,-0.00082822,-0.0001 7357,0.00006329,0.00029806,0.00001115,0.00007150,0.00002016,-0.0000570 8,0.00010930,0.00002837,0.00008827,0.00062330,-0.00031652,0.00006164,- 0.00006842,0.00010385,-0.00005113,-0.00023172,-0.00002608,0.00397839,0 .01883188,0.01777781,0.06047173,-0.88421121,-0.32686657,0.03032068,-0. 12200396,0.01691868,-0.09671639,1.03443440,-0.00007921,0.00011577,-0.0 0047298,-0.00021313,-0.00090071,0.00007289,0.00141696,0.00028281,0.000 12314,0.00005973,-0.00083058,-0.00026455,-0.00015203,-0.00021120,-0.00 025663,-0.00020830,0.00002300,-0.00019456,-0.00162985,-0.04316541,-0.0 1758059,0.00053557,-0.00054181,-0.00026038,-0.00306111,-0.00037108,-0. 00389012,0.00089139,-0.00066418,0.00052139,-0.00004177,0.00015954,-0.0 0004574,-0.00022277,-0.00012970,0.00049633,-0.00009824,0.00000191,0.00 007604,0.00000544,0.00004183,0.00004444,-0.00000940,0.00002998,0.00004 077,0.00016837,0.00006775,-0.00011133,0.00003293,-0.00001056,0.0000978 5,-0.00002370,-0.00009867,-0.00000770,-0.00264877,-0.00154151,-0.00605 686,0.02501373,-0.30383207,-0.16711809,-0.00209779,0.02096645,0.018027 78,-0.01763629,0.32797353,0.17574032,-0.00140926,0.00178050,-0.0011954 6,0.00290689,0.00054246,-0.00016148,0.00164549,0.00109729,0.00039050,- 0.00079300,-0.00301337,-0.00042414,-0.00019108,-0.00010447,0.00000189, -0.00006217,0.00038629,-0.00046254,-0.00131124,-0.00419479,-0.00084630 ,-0.00008283,0.00013392,0.00018513,0.00598203,0.01949692,-0.02024493,0 .00030681,-0.00006374,0.00062425,-0.00002083,0.00030726,-0.00068707,-0 .00000572,-0.00010755,0.00005760,0.00014035,-0.00027388,-0.00003843,0. 00002538,0.00002396,0.00002069,-0.00003989,0.00008379,-0.00003638,-0.0 0016714,-0.00005359,0.00026888,0.00001138,-0.00002914,0.00000187,0.000 01381,-0.00002470,0.00005111,-0.14727347,0.22094948,-0.17355938,0.0055 4644,-0.00179537,0.00311839,0.00502381,0.02913599,-0.00188974,-0.00098 809,0.00116273,-0.00000305,0.13073978,0.00111510,-0.00135790,0.0013306 1,-0.00198940,0.00000879,-0.00023512,-0.00030354,-0.00160828,-0.001292 53,-0.00033519,0.00259843,0.00148026,0.00032272,0.00013333,-0.00022466 ,0.00030924,-0.00041433,0.00028405,0.00153747,0.00435698,0.00151350,-0 .00050123,-0.00000777,0.00049879,0.01178018,-0.01190432,0.02353054,0.0 0058581,-0.00130453,0.00038623,-0.00027167,-0.00074880,0.00095381,0.00 001502,0.00015539,-0.00012368,-0.00027067,0.00049095,0.00011864,-0.000 00446,-0.00009504,-0.00005043,0.00011712,-0.00012496,0.00006039,0.0000 5237,0.00002562,-0.00018659,-0.00003114,0.00003583,-0.00002372,0.00001 405,0.00010291,-0.00002486,0.22867368,-0.59262380,0.43110947,-0.009483 44,0.00969785,-0.02343757,0.03152846,-0.12222276,0.02266872,0.00257589 ,-0.00845115,0.00263212,-0.26544020,0.72325660,-0.00066855,0.00116313, -0.00090135,0.00213074,0.00043273,0.00016425,-0.00042543,0.00121887,0. 00021001,0.00004595,-0.00111635,-0.00084902,-0.00026823,-0.00020407,-0 .00011759,-0.00030436,0.00018667,-0.00040403,-0.00327008,-0.00341220,- 0.00424941,0.00063439,0.00113638,0.00017666,-0.02225700,0.03777147,-0. 03604718,0.00014235,0.00099215,-0.00049720,-0.00022546,0.00036058,0.00 018750,0.00002989,-0.00022060,0.00003386,0.00027278,-0.00015951,-0.000 13693,0.00002293,0.00007566,0.00010754,-0.00009811,0.00011375,-0.00004 988,-0.00011893,-0.00003507,0.00014678,0.00002968,-0.00003470,0.000061 30,-0.00000081,-0.00004875,0.00005862,-0.16919751,0.40813051,-0.370217 77,0.00000263,-0.00399143,-0.00001450,-0.00167761,0.01844435,0.0176029 8,0.00036990,0.00016540,0.00101634,0.19482936,-0.46096735,0.39371601|| -0.00000718,-0.00000740,0.00001719,0.00004710,-0.00000365,-0.00000096, 0.00001883,-0.00000552,-0.00001119,-0.00000296,0.00001309,0.00000599,0 .00000019,-0.00000199,-0.00000124,-0.00000078,0.00000018,0.00000012,-0 .00001971,-0.00000830,0.00001093,-0.00000181,-0.00000882,0.00000014,-0 .00000995,0.00006322,-0.00000466,0.00000517,-0.00000224,-0.00000502,-0 .00000171,-0.00000485,-0.00000759,-0.00001195,-0.00000192,0.00000157,0 .00000512,-0.00000158,0.00000939,-0.00000211,0.00000472,0.00000146,-0. 00000004,-0.00000186,0.00000278,-0.00003308,-0.00000421,-0.00002520,0. 00000110,-0.00000099,-0.00001104,0.,0.00000311,-0.00000238,0.00001149, -0.00002885,0.00000986,0.00000865,0.,-0.00001628,-0.00001097,0.0000392 9,0.00000748,0.00000209,-0.00001158,0.00000524,0.00000253,-0.00002984, 0.00001340|||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:10:08 2012.