Entering Link 1 = C:\G09W\l1.exe PID= 4284. 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 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\exo-transition-opti. chk ------------------------------------------------------ # opt=(calcall,tight,ts,noeigen) am1 geom=connectivity ------------------------------------------------------ 1/5=1,7=10,10=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- exo-transition-opti ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.3799 -0.05225 0.60301 C -0.56911 -0.85952 1.3044 C 0.81952 -1.01991 0.92814 C 1.32269 -0.36441 -0.12929 C 0.82228 1.17339 -0.09741 C -0.6166 1.33959 0.29247 H -2.43777 0.07787 0.87942 H -0.92592 -1.42172 2.17993 H 1.43645 -1.69458 1.53981 H 2.37714 -0.47827 -0.42525 H 1.88968 1.49825 -0.24436 H -0.56175 1.5583 -0.81009 H 0.27287 1.4619 -1.03624 H -1.5178 1.89182 0.67894 C -1.93893 0.57819 -2.43106 C -1.43704 -0.46732 -1.55672 C -0.01548 -0.76042 -1.83002 C 0.25579 0.28618 -2.94519 H -2.10123 -1.20184 -1.03449 H 0.56541 -1.55629 -1.65901 O -0.86886 1.10138 -3.1839 O 1.28701 0.58667 -3.51637 O -3.00594 1.15701 -2.51117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.6175 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1011 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4476 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.342 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.6175 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1011 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.2 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1254 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1254 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1254 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1254 calculate D2E/DX2 analytically ! ! R17 R(12,13) 0.8701 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4524 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4091 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2165 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.477 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1195 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.5532 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4094 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4422 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.354 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 114.5368 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 113.5707 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 89.2052 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 104.1093 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6865 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.8346 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4789 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6865 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 117.4789 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.8346 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4422 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.354 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 107.0462 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 113.5707 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 89.8964 calculate D2E/DX2 analytically ! ! A18 A(10,4,17) 110.8604 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.0311 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 88.7638 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 112.2302 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 155.7544 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 73.7474 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.2671 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.0311 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.2302 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 88.7638 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 73.7474 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 155.7544 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 106.2671 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 106.2526 calculate D2E/DX2 analytically ! ! A32 A(5,13,12) 106.2526 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 109.0557 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 133.2539 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 117.0147 calculate D2E/DX2 analytically ! ! A36 A(1,16,15) 117.6548 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 101.1917 calculate D2E/DX2 analytically ! ! A38 A(1,16,19) 71.4136 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 111.3497 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 123.2359 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 121.8111 calculate D2E/DX2 analytically ! ! A42 A(4,17,16) 113.996 calculate D2E/DX2 analytically ! ! A43 A(4,17,18) 109.1173 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 69.9854 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 99.6268 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 133.2646 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 123.8879 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 111.8374 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 130.6607 calculate D2E/DX2 analytically ! ! A50 A(21,18,22) 117.0022 calculate D2E/DX2 analytically ! ! A51 A(15,21,18) 107.5018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.6306 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 135.3694 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 53.7049 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,8) -126.2951 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 41.414 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 122.8563 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -130.0546 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -179.4717 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -98.0294 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 9.0597 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) -74.4054 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,12) 7.0369 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,14) 114.126 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) -161.3962 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -39.8855 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,19) 80.1392 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,15) -50.3204 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) 71.1903 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,19) -168.7851 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,15) 63.8136 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) -174.6757 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,19) -54.6511 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 44.6306 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -51.4671 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -135.3694 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,17) 128.5329 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -41.414 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 130.0546 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -122.8563 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 179.4717 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -9.0597 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 98.0294 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 66.6592 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,11) -121.8722 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,13) -14.7832 calculate D2E/DX2 analytically ! ! D44 D(3,4,17,16) 52.7285 calculate D2E/DX2 analytically ! ! D45 D(3,4,17,18) 163.0955 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,20) -76.7863 calculate D2E/DX2 analytically ! ! D47 D(5,4,17,16) -57.6119 calculate D2E/DX2 analytically ! ! D48 D(5,4,17,18) 52.7551 calculate D2E/DX2 analytically ! ! D49 D(5,4,17,20) 172.8733 calculate D2E/DX2 analytically ! ! D50 D(10,4,17,16) -172.9046 calculate D2E/DX2 analytically ! ! D51 D(10,4,17,18) -62.5376 calculate D2E/DX2 analytically ! ! D52 D(10,4,17,20) 57.5806 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -107.5472 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 158.8274 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -158.8274 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 93.6254 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 107.5472 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -93.6254 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,12) 109.8219 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,12) 0.0 calculate D2E/DX2 analytically ! ! D64 D(11,5,13,12) -154.7279 calculate D2E/DX2 analytically ! ! D65 D(1,6,12,13) -109.8219 calculate D2E/DX2 analytically ! ! D66 D(5,6,12,13) 0.0 calculate D2E/DX2 analytically ! ! D67 D(14,6,12,13) 154.7279 calculate D2E/DX2 analytically ! ! D68 D(6,12,13,5) 0.0 calculate D2E/DX2 analytically ! ! D69 D(21,15,16,1) 109.7695 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,17) -6.3404 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,19) -165.2128 calculate D2E/DX2 analytically ! ! D72 D(23,15,16,1) -60.2232 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,17) -176.3332 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,19) 24.7945 calculate D2E/DX2 analytically ! ! D75 D(16,15,21,18) 8.1862 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,18) -179.9811 calculate D2E/DX2 analytically ! ! D77 D(1,16,17,4) -7.9433 calculate D2E/DX2 analytically ! ! D78 D(1,16,17,18) -123.9905 calculate D2E/DX2 analytically ! ! D79 D(1,16,17,20) 76.5761 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,4) 117.8838 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,18) 1.8366 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,20) -157.5969 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,4) -82.896 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,18) 161.0568 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,20) 1.6234 calculate D2E/DX2 analytically ! ! D86 D(4,17,18,21) -116.4292 calculate D2E/DX2 analytically ! ! D87 D(4,17,18,22) 55.0598 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,21) 3.2637 calculate D2E/DX2 analytically ! ! D89 D(16,17,18,22) 174.7527 calculate D2E/DX2 analytically ! ! D90 D(20,17,18,21) 165.3154 calculate D2E/DX2 analytically ! ! D91 D(20,17,18,22) -23.1957 calculate D2E/DX2 analytically ! ! D92 D(17,18,21,15) -7.2131 calculate D2E/DX2 analytically ! ! D93 D(22,18,21,15) -179.9743 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 -1.379896 -0.052249 0.603012 2 6 0 -0.569107 -0.859518 1.304405 3 6 0 0.819522 -1.019910 0.928136 4 6 0 1.322690 -0.364409 -0.129292 5 6 0 0.822275 1.173394 -0.097414 6 6 0 -0.616603 1.339591 0.292471 7 1 0 -2.437768 0.077872 0.879420 8 1 0 -0.925916 -1.421719 2.179930 9 1 0 1.436447 -1.694582 1.539814 10 1 0 2.377143 -0.478271 -0.425250 11 1 0 1.889679 1.498245 -0.244363 12 1 0 -0.561753 1.558301 -0.810085 13 1 0 0.272869 1.461898 -1.036238 14 1 0 -1.517798 1.891823 0.678942 15 6 0 -1.938932 0.578191 -2.431060 16 6 0 -1.437042 -0.467316 -1.556722 17 6 0 -0.015482 -0.760422 -1.830019 18 6 0 0.255793 0.286179 -2.945193 19 1 0 -2.101228 -1.201837 -1.034494 20 1 0 0.565411 -1.556289 -1.659009 21 8 0 -0.868862 1.101379 -3.183899 22 8 0 1.287006 0.586670 -3.516374 23 8 0 -3.005942 1.157013 -2.511174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342019 0.000000 3 C 2.424771 1.447617 0.000000 4 C 2.817389 2.424771 1.342019 0.000000 5 C 2.615789 2.834390 2.421228 1.617488 0.000000 6 C 1.617488 2.421228 2.834390 2.615789 1.500000 7 H 1.101103 2.133356 3.437651 3.918438 3.575228 8 H 2.137339 1.099967 2.185176 3.392144 3.870023 9 H 3.392144 2.185176 1.099967 2.137339 3.359019 10 H 3.918438 3.437651 2.133356 1.101103 2.291961 11 H 3.716476 3.742105 2.976759 1.950435 1.125377 12 H 2.293485 3.212004 3.402426 2.776943 1.603617 13 H 2.776943 3.402426 3.212004 2.293485 1.125377 14 H 1.950435 2.976759 3.742105 3.716476 2.568036 15 C 3.148900 4.230499 4.631111 4.101805 3.663937 16 C 2.200000 3.015490 3.401759 3.108740 3.150560 17 C 2.877981 3.184483 2.893438 2.200000 2.728260 18 C 3.921704 4.477963 4.126298 3.080719 3.036099 19 H 2.126805 2.816918 3.523605 3.639215 3.881586 20 H 3.341122 3.248760 2.654353 2.081846 3.155270 21 O 3.991580 4.907122 4.925377 4.035103 3.520160 22 O 4.948729 5.364375 4.749032 3.518259 3.499929 23 O 3.715440 4.956128 5.585877 5.169636 4.525677 6 7 8 9 10 6 C 0.000000 7 H 2.291961 0.000000 8 H 3.359019 2.495155 0.000000 9 H 3.870023 4.311294 2.462714 0.000000 10 H 3.575228 5.019445 4.311294 2.495155 0.000000 11 H 2.568036 4.691178 4.725565 3.685492 2.043760 12 H 1.125377 2.926693 4.237137 4.482865 3.596224 13 H 1.603617 3.596224 4.482865 4.237137 2.926693 14 H 1.125377 2.043760 3.685492 4.725565 4.691178 15 C 3.121843 3.385031 5.127092 5.685641 4.875232 16 C 2.712481 2.689512 3.890335 4.399052 3.978487 17 C 3.045712 3.729781 4.164841 3.786361 2.788842 18 C 3.514714 4.682555 5.529940 5.043079 3.381512 19 H 3.228591 2.326796 3.429611 4.402840 4.577175 20 H 3.686672 4.258309 4.120633 3.318177 2.442674 21 O 3.493641 4.474327 5.927896 5.953597 4.543345 22 O 4.324108 5.784101 6.432615 5.549007 3.446381 23 O 3.688184 3.603262 5.743068 6.654090 6.000236 11 12 13 14 15 11 H 0.000000 12 H 2.516578 0.000000 13 H 1.800684 0.870076 0.000000 14 H 3.552224 1.800684 2.516578 0.000000 15 C 4.504043 2.341964 2.760168 3.402219 0.000000 16 C 4.080783 2.329533 2.629937 3.251193 1.452393 17 C 3.353434 2.591361 2.377381 3.947942 2.419255 18 C 3.381297 2.616363 2.242033 4.342588 2.272976 19 H 4.882836 3.168391 3.568168 3.584269 2.268311 20 H 3.617332 3.419333 3.095623 4.657817 3.379912 21 O 4.050670 2.436819 2.458856 3.995931 1.409093 22 O 3.449672 3.418475 2.818789 5.212583 3.403624 23 O 5.405736 3.004796 3.608184 3.596021 1.216537 16 17 18 19 20 16 C 0.000000 17 C 1.476969 0.000000 18 C 2.315447 1.553246 0.000000 19 H 1.119547 2.275532 3.379424 0.000000 20 H 2.281698 1.000043 2.268220 2.761634 0.000000 21 O 2.330523 2.455107 1.409390 3.382820 3.383139 22 O 3.517323 2.520897 1.216530 4.564933 2.926223 23 O 2.451708 3.617096 3.403768 2.926306 4.565387 21 22 23 21 O 0.000000 22 O 2.241256 0.000000 23 O 2.241153 4.445798 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 1.394975 -1.477933 -0.006150 2 6 0 2.506013 -0.884746 -0.469547 3 6 0 2.622843 0.558095 -0.482012 4 6 0 1.622352 1.330161 -0.030409 5 6 0 1.062979 0.726610 1.362106 6 6 0 0.941922 -0.768442 1.375021 7 1 0 1.294382 -2.574335 0.008416 8 1 0 3.357773 -1.466248 -0.852025 9 1 0 3.556526 0.988341 -0.873231 10 1 0 1.699475 2.428551 -0.034804 11 1 0 1.154352 1.752634 1.815313 12 1 0 -0.108464 -0.367832 1.323293 13 1 0 -0.038245 0.499373 1.315801 14 1 0 0.867670 -1.787870 1.845900 15 6 0 -1.715225 -1.044994 -0.240217 16 6 0 -0.470637 -0.780579 -0.940596 17 6 0 -0.212292 0.669567 -1.049084 18 6 0 -1.446197 1.211705 -0.276984 19 1 0 0.016976 -1.519747 -1.625615 20 1 0 0.343904 1.222110 -1.669914 21 8 0 -2.231584 0.169124 0.254590 22 8 0 -1.745053 2.346687 0.043086 23 8 0 -2.271458 -2.067265 0.114086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2796530 0.7946035 0.5999886 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 466.1745659530 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) = 0.256253789856 A.U. after 18 cycles Convg = 0.6257D-08 -V/T = 1.0055 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=2.81D-01 Max=4.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.09D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.39D-02 Max=2.11D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.19D-03 Max=5.41D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.50D-04 Max=9.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.69D-04 Max=1.83D-03 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-05 Max=2.93D-04 LinEq1: Iter= 7 NonCon= 72 RMS=9.53D-06 Max=1.03D-04 LinEq1: Iter= 8 NonCon= 66 RMS=1.96D-06 Max=1.63D-05 LinEq1: Iter= 9 NonCon= 30 RMS=3.92D-07 Max=3.07D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.28D-08 Max=4.28D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.70D-09 Max=6.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.55837 -1.45671 -1.45103 -1.37690 -1.22867 Alpha occ. eigenvalues -- -1.19372 -1.18121 -0.98122 -0.87883 -0.86338 Alpha occ. eigenvalues -- -0.84716 -0.80471 -0.68037 -0.66261 -0.65666 Alpha occ. eigenvalues -- -0.65559 -0.62508 -0.60523 -0.59074 -0.57065 Alpha occ. eigenvalues -- -0.55438 -0.54775 -0.53483 -0.53200 -0.51366 Alpha occ. eigenvalues -- -0.46586 -0.45682 -0.44363 -0.43607 -0.43084 Alpha occ. eigenvalues -- -0.42218 -0.39778 -0.36278 -0.32294 Alpha virt. eigenvalues -- -0.05467 -0.01950 0.02930 0.04430 0.05815 Alpha virt. eigenvalues -- 0.06338 0.07972 0.08290 0.08514 0.10167 Alpha virt. eigenvalues -- 0.10636 0.12360 0.12650 0.13310 0.13532 Alpha virt. eigenvalues -- 0.14180 0.14971 0.15598 0.16155 0.16371 Alpha virt. eigenvalues -- 0.16439 0.17726 0.18049 0.18940 0.19012 Alpha virt. eigenvalues -- 0.19676 0.22005 0.22273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135435 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172011 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177240 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865852 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859235 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844915 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904680 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.905617 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.661037 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.225381 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.129198 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.704936 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815507 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.812611 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.255808 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.252333 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249276 Mulliken atomic charges: 1 1 C -0.135435 2 C -0.156292 3 C -0.127791 4 C -0.166895 5 C -0.172011 6 C -0.177240 7 H 0.135854 8 H 0.134148 9 H 0.132475 10 H 0.140765 11 H 0.155085 12 H 0.095320 13 H 0.094383 14 H 0.153719 15 C 0.338963 16 C -0.225381 17 C -0.129198 18 C 0.295064 19 H 0.184493 20 H 0.187389 21 O -0.255808 22 O -0.252333 23 O -0.249276 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000419 2 C -0.022144 3 C 0.004684 4 C -0.026130 5 C 0.077457 6 C 0.071800 15 C 0.338963 16 C -0.040888 17 C 0.058192 18 C 0.295064 21 O -0.255808 22 O -0.252333 23 O -0.249276 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.231727 2 C -0.138731 3 C -0.051276 4 C -0.359724 5 C -0.061972 6 C -0.074209 7 H 0.095848 8 H 0.149440 9 H 0.150724 10 H 0.105133 11 H 0.106034 12 H 0.069352 13 H 0.062400 14 H 0.103031 15 C 1.252940 16 C -0.269783 17 C 0.010807 18 C 1.107993 19 H 0.117935 20 H 0.095634 21 O -0.814745 22 O -0.701721 23 O -0.723355 Sum of APT charges= 0.00003 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.135880 2 C 0.010709 3 C 0.099448 4 C -0.254591 5 C 0.106462 6 C 0.098174 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.252940 16 C -0.151848 17 C 0.106441 18 C 1.107993 19 H 0.000000 20 H 0.000000 21 O -0.814745 22 O -0.701721 23 O -0.723355 Sum of APT charges= 0.00003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7637 Y= -0.4164 Z= -1.8456 Tot= 5.1257 N-N= 4.661745659530D+02 E-N=-8.343730757549D+02 KE=-4.688282245452D+01 Exact polarizability: 125.675 5.698 132.073 -14.431 0.984 53.314 Approx polarizability: 99.694 8.830 131.596 -13.388 -0.158 40.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027209933 0.084213149 0.008109581 2 6 0.044308745 -0.036728228 0.011096439 3 6 -0.039041946 -0.025554697 0.036607256 4 6 -0.006170802 0.086242525 0.015755121 5 6 0.059070566 -0.073710909 -0.018413167 6 6 -0.074673207 -0.057833687 0.018103302 7 1 -0.001608345 -0.003927889 -0.009676163 8 1 -0.001562596 -0.007902625 -0.003848734 9 1 -0.002229319 -0.007899830 -0.003254965 10 1 -0.005452349 -0.004102280 -0.010656999 11 1 -0.015403470 0.035096755 0.036605189 12 1 -0.133578713 0.028160538 -0.002377020 13 1 0.117217934 -0.000957395 -0.070246783 14 1 0.038838062 0.028965652 0.022107687 15 6 0.010912484 0.017041501 0.012625961 16 6 0.068784385 -0.082847859 0.010254657 17 6 -0.130712355 0.101131918 -0.048751201 18 6 0.008102133 -0.014811201 0.031028856 19 1 0.005366965 0.009004880 -0.015099314 20 1 0.033667450 -0.062548064 0.003775389 21 8 0.004486038 -0.014543263 -0.006445176 22 8 0.001798654 0.000643099 -0.008765629 23 8 -0.009330247 0.002867911 -0.008534285 ------------------------------------------------------------------- Cartesian Forces: Max 0.133578713 RMS 0.044003266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099100338 RMS 0.016444071 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 --- -0.07006 0.00206 0.00263 0.00436 0.00614 Eigenvalues --- 0.00783 0.00813 0.00926 0.01166 0.01198 Eigenvalues --- 0.01314 0.01915 0.02005 0.02150 0.02411 Eigenvalues --- 0.02527 0.02798 0.02960 0.03461 0.03615 Eigenvalues --- 0.04009 0.04134 0.04345 0.04750 0.04911 Eigenvalues --- 0.05423 0.05622 0.06193 0.06399 0.07026 Eigenvalues --- 0.09010 0.10052 0.11014 0.11176 0.11626 Eigenvalues --- 0.12988 0.14213 0.15683 0.17490 0.19708 Eigenvalues --- 0.20668 0.21189 0.23368 0.26694 0.29792 Eigenvalues --- 0.31375 0.31679 0.32288 0.33401 0.35234 Eigenvalues --- 0.35523 0.36221 0.36284 0.37309 0.37535 Eigenvalues --- 0.42428 0.44911 0.53287 0.59006 0.65088 Eigenvalues --- 0.71567 1.19354 1.20776 Eigenvectors required to have negative eigenvalues: R11 R4 D83 D79 R21 1 0.53893 0.53440 0.17009 -0.16746 -0.15839 A44 A17 R5 A5 A38 1 -0.14552 -0.14036 0.13683 -0.12496 -0.12046 RFO step: Lambda0=3.898928520D-03 Lambda=-1.47094730D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.03066854 RMS(Int)= 0.00120143 Iteration 2 RMS(Cart)= 0.00095955 RMS(Int)= 0.00039355 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00039354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53605 0.03103 0.00000 0.03262 0.03258 2.56863 R2 3.05661 -0.02837 0.00000 -0.05819 -0.05840 2.99821 R3 2.08078 -0.00135 0.00000 0.00003 0.00003 2.08081 R4 4.15740 0.01790 0.00000 -0.04030 -0.04011 4.11729 R5 2.73560 -0.04700 0.00000 -0.05383 -0.05389 2.68171 R6 2.07864 0.00148 0.00000 0.00146 0.00146 2.08010 R7 2.53605 0.03555 0.00000 0.03417 0.03414 2.57019 R8 2.07864 0.00179 0.00000 0.00175 0.00175 2.08038 R9 3.05661 -0.03141 0.00000 -0.05988 -0.05987 2.99674 R10 2.08078 -0.00193 0.00000 -0.00061 -0.00061 2.08017 R11 4.15740 0.02632 0.00000 -0.03081 -0.03079 4.12660 R12 2.83459 0.04388 0.00000 0.03154 0.03036 2.86495 R13 2.12665 -0.00926 0.00000 -0.00959 -0.00959 2.11707 R14 2.12665 0.02839 0.00000 0.02087 0.02115 2.14781 R15 2.12665 0.02950 0.00000 0.02162 0.02180 2.14846 R16 2.12665 -0.00930 0.00000 -0.00975 -0.00975 2.11690 R17 1.64420 0.09910 0.00000 0.15129 0.15222 1.79642 R18 2.74462 0.01237 0.00000 0.01587 0.01577 2.76039 R19 2.66280 -0.00408 0.00000 -0.00010 -0.00020 2.66260 R20 2.29892 0.01011 0.00000 0.00286 0.00286 2.30178 R21 2.79107 -0.06229 0.00000 -0.04440 -0.04406 2.74700 R22 2.11564 -0.01614 0.00000 -0.01486 -0.01486 2.10078 R23 2.93521 -0.02686 0.00000 -0.03820 -0.03808 2.89713 R24 1.88981 0.06998 0.00000 0.05266 0.05266 1.94246 R25 2.66336 -0.01353 0.00000 -0.00452 -0.00449 2.65887 R26 2.29891 0.00580 0.00000 0.00323 0.00323 2.30214 A1 1.91013 0.01797 0.00000 0.02489 0.02567 1.93580 A2 2.11803 -0.00481 0.00000 -0.01193 -0.01242 2.10561 A3 1.99904 -0.01519 0.00000 -0.04385 -0.04456 1.95449 A4 1.98218 -0.00557 0.00000 -0.00381 -0.00408 1.97811 A5 1.55693 0.00101 0.00000 0.03076 0.03102 1.58794 A6 1.81705 0.00638 0.00000 0.01199 0.01171 1.82876 A7 2.10638 -0.00413 0.00000 -0.00920 -0.00946 2.09691 A8 2.12642 0.00331 0.00000 -0.00365 -0.00353 2.12289 A9 2.05039 0.00082 0.00000 0.01285 0.01298 2.06337 A10 2.10638 -0.00120 0.00000 -0.00778 -0.00803 2.09835 A11 2.05039 -0.00085 0.00000 0.01169 0.01181 2.06220 A12 2.12642 0.00206 0.00000 -0.00391 -0.00380 2.12262 A13 1.91013 0.01593 0.00000 0.02268 0.02329 1.93342 A14 2.11803 -0.00590 0.00000 -0.01250 -0.01292 2.10511 A15 1.86831 -0.00738 0.00000 -0.02311 -0.02425 1.84406 A16 1.98218 -0.00409 0.00000 -0.00399 -0.00406 1.97812 A17 1.56899 0.00400 0.00000 0.03543 0.03552 1.60451 A18 1.93488 -0.00046 0.00000 -0.00760 -0.00763 1.92725 A19 1.99022 -0.00809 0.00000 -0.00681 -0.00697 1.98325 A20 1.54922 0.03468 0.00000 0.07565 0.07521 1.62443 A21 1.95879 -0.00733 0.00000 -0.01130 -0.01132 1.94746 A22 2.71843 -0.02923 0.00000 -0.07649 -0.07643 2.64199 A23 1.28713 0.01811 0.00000 0.03330 0.03337 1.32051 A24 1.85471 -0.01543 0.00000 -0.02538 -0.02399 1.83072 A25 1.99022 -0.00774 0.00000 -0.00760 -0.00791 1.98231 A26 1.95879 -0.00463 0.00000 -0.00762 -0.00768 1.95111 A27 1.54922 0.03348 0.00000 0.07441 0.07402 1.62324 A28 1.28713 0.01688 0.00000 0.03118 0.03125 1.31839 A29 2.71843 -0.02867 0.00000 -0.07464 -0.07454 2.64389 A30 1.85471 -0.01431 0.00000 -0.02389 -0.02267 1.83204 A31 1.85446 -0.01708 0.00000 -0.03085 -0.03097 1.82349 A32 1.85446 -0.01790 0.00000 -0.03363 -0.03366 1.82080 A33 1.90338 -0.00333 0.00000 -0.00190 -0.00216 1.90122 A34 2.32572 0.00745 0.00000 0.00906 0.00912 2.33484 A35 2.04229 -0.00305 0.00000 -0.00436 -0.00433 2.03796 A36 2.05346 -0.00990 0.00000 -0.02856 -0.02840 2.02506 A37 1.76613 0.01276 0.00000 0.02477 0.02436 1.79049 A38 1.24640 0.00291 0.00000 0.03091 0.03063 1.27704 A39 1.94342 -0.00694 0.00000 -0.01740 -0.01726 1.92616 A40 2.15087 -0.00060 0.00000 -0.00783 -0.00747 2.14340 A41 2.12600 0.00636 0.00000 0.01748 0.01668 2.14269 A42 1.98961 -0.00667 0.00000 -0.02218 -0.02222 1.96738 A43 1.90446 -0.01015 0.00000 -0.02015 -0.01990 1.88455 A44 1.22148 0.00872 0.00000 0.04236 0.04257 1.26405 A45 1.73882 0.02079 0.00000 0.03169 0.03175 1.77057 A46 2.32591 -0.00966 0.00000 -0.01942 -0.01954 2.30637 A47 2.16225 -0.01111 0.00000 -0.01826 -0.01826 2.14399 A48 1.95193 -0.00364 0.00000 -0.01020 -0.01011 1.94182 A49 2.28046 0.00703 0.00000 0.01596 0.01589 2.29635 A50 2.04207 -0.00270 0.00000 -0.00406 -0.00417 2.03791 A51 1.87626 -0.00629 0.00000 -0.00051 -0.00060 1.87566 D1 -0.77895 0.00536 0.00000 0.00888 0.00915 -0.76980 D2 2.36264 0.00604 0.00000 0.00307 0.00334 2.36598 D3 3.14159 -0.00225 0.00000 -0.00207 -0.00177 3.13983 D4 0.00000 -0.00156 0.00000 -0.00788 -0.00758 -0.00758 D5 0.93733 0.00933 0.00000 0.03931 0.03862 0.97594 D6 -2.20427 0.01002 0.00000 0.03350 0.03281 -2.17146 D7 0.72281 -0.00692 0.00000 -0.00767 -0.00783 0.71498 D8 2.14425 0.00797 0.00000 0.02253 0.02227 2.16651 D9 -2.26988 0.00606 0.00000 0.02715 0.02821 -2.24168 D10 -3.13237 -0.00069 0.00000 -0.00292 -0.00310 -3.13547 D11 -1.71094 0.01420 0.00000 0.02729 0.02700 -1.68394 D12 0.15812 0.01229 0.00000 0.03190 0.03294 0.19106 D13 -1.29862 0.00618 0.00000 0.02360 0.02325 -1.27537 D14 0.12282 0.02107 0.00000 0.05381 0.05334 0.17616 D15 1.99187 0.01916 0.00000 0.05843 0.05928 2.05116 D16 -2.81689 -0.00908 0.00000 -0.02615 -0.02590 -2.84279 D17 -0.69613 -0.01389 0.00000 -0.04560 -0.04558 -0.74171 D18 1.39869 -0.01057 0.00000 -0.03288 -0.03231 1.36639 D19 -0.87826 0.00893 0.00000 0.00932 0.00898 -0.86928 D20 1.24250 0.00412 0.00000 -0.01012 -0.01070 1.23180 D21 -2.94585 0.00743 0.00000 0.00259 0.00257 -2.94328 D22 1.11376 0.00406 0.00000 0.01482 0.01492 1.12867 D23 -3.04867 -0.00076 0.00000 -0.00462 -0.00476 -3.05343 D24 -0.95384 0.00256 0.00000 0.00809 0.00851 -0.94533 D25 0.00000 -0.00008 0.00000 -0.00091 -0.00104 -0.00104 D26 3.14159 0.00044 0.00000 -0.00649 -0.00658 3.13501 D27 3.14159 -0.00073 0.00000 0.00466 0.00457 -3.13702 D28 0.00000 -0.00022 0.00000 -0.00092 -0.00097 -0.00097 D29 0.77895 -0.00414 0.00000 -0.00647 -0.00663 0.77232 D30 3.14159 0.00215 0.00000 0.00086 0.00077 -3.14082 D31 -0.89827 -0.01125 0.00000 -0.04488 -0.04449 -0.94276 D32 -2.36264 -0.00468 0.00000 -0.00064 -0.00090 -2.36354 D33 0.00000 0.00161 0.00000 0.00668 0.00651 0.00651 D34 2.24332 -0.01179 0.00000 -0.03905 -0.03875 2.20457 D35 -0.72281 0.00499 0.00000 0.00282 0.00305 -0.71976 D36 2.26988 -0.00724 0.00000 -0.03180 -0.03273 2.23715 D37 -2.14425 -0.01014 0.00000 -0.02866 -0.02837 -2.17262 D38 3.13237 0.00105 0.00000 0.00149 0.00170 3.13408 D39 -0.15812 -0.01119 0.00000 -0.03313 -0.03407 -0.19219 D40 1.71094 -0.01409 0.00000 -0.02999 -0.02972 1.68121 D41 1.16342 0.00041 0.00000 -0.00612 -0.00601 1.15741 D42 -2.12707 -0.01183 0.00000 -0.04074 -0.04179 -2.16886 D43 -0.25801 -0.01473 0.00000 -0.03761 -0.03744 -0.29545 D44 0.92029 0.00543 0.00000 0.02679 0.02639 0.94668 D45 2.84655 0.02106 0.00000 0.04137 0.04141 2.88796 D46 -1.34017 0.01294 0.00000 0.03409 0.03392 -1.30625 D47 -1.00552 -0.01181 0.00000 -0.00605 -0.00630 -1.01182 D48 0.92075 0.00382 0.00000 0.00853 0.00871 0.92946 D49 3.01721 -0.00430 0.00000 0.00125 0.00123 3.01844 D50 -3.01775 -0.00898 0.00000 -0.01527 -0.01549 -3.03324 D51 -1.09149 0.00665 0.00000 -0.00069 -0.00047 -1.09196 D52 1.00497 -0.00147 0.00000 -0.00797 -0.00796 0.99701 D53 0.00000 0.00256 0.00000 0.00364 0.00357 0.00357 D54 -1.87705 0.00008 0.00000 -0.00089 -0.00086 -1.87792 D55 2.77206 -0.00658 0.00000 -0.02270 -0.02171 2.75035 D56 -2.77206 0.00931 0.00000 0.02787 0.02681 -2.74525 D57 1.63407 0.00682 0.00000 0.02335 0.02238 1.65645 D58 0.00000 0.00016 0.00000 0.00154 0.00153 0.00153 D59 1.87705 0.00258 0.00000 0.00475 0.00467 1.88173 D60 0.00000 0.00009 0.00000 0.00022 0.00024 0.00024 D61 -1.63407 -0.00657 0.00000 -0.02159 -0.02061 -1.65468 D62 1.91675 -0.00180 0.00000 0.00508 0.00474 1.92149 D63 0.00000 -0.00012 0.00000 -0.00029 -0.00029 -0.00029 D64 -2.70051 0.02819 0.00000 0.07570 0.07522 -2.62529 D65 -1.91675 0.00202 0.00000 -0.00349 -0.00313 -1.91988 D66 0.00000 -0.00012 0.00000 -0.00029 -0.00029 -0.00029 D67 2.70051 -0.02801 0.00000 -0.07459 -0.07409 2.62642 D68 0.00000 0.00016 0.00000 0.00038 0.00039 0.00039 D69 1.91584 0.00666 0.00000 0.00713 0.00727 1.92311 D70 -0.11066 0.00200 0.00000 0.00758 0.00747 -0.10319 D71 -2.88351 0.00406 0.00000 0.02567 0.02559 -2.85791 D72 -1.05109 -0.00060 0.00000 -0.01270 -0.01258 -1.06367 D73 -3.07759 -0.00527 0.00000 -0.01225 -0.01238 -3.08997 D74 0.43274 -0.00320 0.00000 0.00584 0.00574 0.43849 D75 0.14288 -0.00428 0.00000 -0.01088 -0.01087 0.13200 D76 -3.14126 0.00286 0.00000 0.00679 0.00665 -3.13461 D77 -0.13864 0.00552 0.00000 0.01283 0.01297 -0.12566 D78 -2.16404 0.00806 0.00000 0.02704 0.02731 -2.13673 D79 1.33651 0.00842 0.00000 0.04597 0.04605 1.38256 D80 2.05746 -0.00200 0.00000 -0.01499 -0.01499 2.04247 D81 0.03205 0.00055 0.00000 -0.00078 -0.00065 0.03141 D82 -2.75058 0.00090 0.00000 0.01815 0.01809 -2.73249 D83 -1.44681 -0.00567 0.00000 -0.03882 -0.03899 -1.48580 D84 2.81097 -0.00313 0.00000 -0.02461 -0.02465 2.78632 D85 0.02833 -0.00277 0.00000 -0.00567 -0.00591 0.02242 D86 -2.03207 -0.00153 0.00000 0.01093 0.01114 -2.02093 D87 0.96097 0.00399 0.00000 0.02453 0.02475 0.98572 D88 0.05696 -0.00275 0.00000 -0.00632 -0.00640 0.05056 D89 3.05001 0.00277 0.00000 0.00728 0.00720 3.05721 D90 2.88530 -0.00358 0.00000 -0.02461 -0.02463 2.86067 D91 -0.40484 0.00193 0.00000 -0.01101 -0.01102 -0.41586 D92 -0.12589 0.00452 0.00000 0.01119 0.01117 -0.11473 D93 -3.14114 -0.00110 0.00000 -0.00236 -0.00221 3.13983 Item Value Threshold Converged? Maximum Force 0.099100 0.000015 NO RMS Force 0.016444 0.000010 NO Maximum Displacement 0.141122 0.000060 NO RMS Displacement 0.030759 0.000040 NO Predicted change in Energy=-6.130551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370819 -0.025648 0.594398 2 6 0 -0.565320 -0.876321 1.283685 3 6 0 0.794116 -1.032468 0.907662 4 6 0 1.298142 -0.333334 -0.144479 5 6 0 0.823464 1.178926 -0.094169 6 6 0 -0.629410 1.346891 0.305081 7 1 0 -2.427267 0.100580 0.878030 8 1 0 -0.937484 -1.454923 2.142953 9 1 0 1.418569 -1.725290 1.492484 10 1 0 2.351467 -0.450096 -0.442109 11 1 0 1.867281 1.572923 -0.195617 12 1 0 -0.610128 1.590264 -0.805312 13 1 0 0.300858 1.485267 -1.055851 14 1 0 -1.471797 1.957376 0.720504 15 6 0 -1.923160 0.562749 -2.409369 16 6 0 -1.418428 -0.491636 -1.533428 17 6 0 -0.022278 -0.768968 -1.828307 18 6 0 0.264845 0.255483 -2.932137 19 1 0 -2.083880 -1.225045 -1.028326 20 1 0 0.564308 -1.598322 -1.671195 21 8 0 -0.854821 1.072666 -3.173495 22 8 0 1.293131 0.547215 -3.516630 23 8 0 -2.988879 1.145746 -2.498830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359260 0.000000 3 C 2.408063 1.419099 0.000000 4 C 2.786389 2.409767 1.360085 0.000000 5 C 2.596151 2.837470 2.427919 1.585805 0.000000 6 C 1.586586 2.429906 2.837407 2.596289 1.516066 7 H 1.101118 2.141433 3.414965 3.887477 3.560232 8 H 2.151425 1.100740 2.168605 3.389443 3.878506 9 H 3.387629 2.167986 1.100891 2.152136 3.362452 10 H 3.887148 3.415799 2.141584 1.100778 2.260436 11 H 3.696599 3.755620 3.026049 1.990063 1.120303 12 H 2.269143 3.232639 3.432915 2.788983 1.652305 13 H 2.792971 3.435227 3.230739 2.265498 1.136571 14 H 1.989594 3.027988 3.756136 3.697040 2.556931 15 C 3.110291 4.189666 4.575041 4.038499 3.644691 16 C 2.178775 2.968485 3.338678 3.055158 3.144571 17 C 2.870643 3.160841 2.867308 2.183704 2.741679 18 C 3.897549 4.443345 4.084483 3.030750 3.036259 19 H 2.140150 2.788014 3.473901 3.607548 3.886434 20 H 3.369115 3.244790 2.650189 2.114136 3.204259 21 O 3.958480 4.873275 4.879182 3.973288 3.508587 22 O 4.932074 5.340722 4.724275 3.485225 3.511821 23 O 3.682165 4.926440 5.537134 5.109716 4.507489 6 7 8 9 10 6 C 0.000000 7 H 2.261382 0.000000 8 H 3.364943 2.497814 0.000000 9 H 3.878459 4.301373 2.459104 0.000000 10 H 3.559928 4.988217 4.302257 2.497812 0.000000 11 H 2.556414 4.665153 4.743782 3.732189 2.094709 12 H 1.136915 2.890466 4.251187 4.515349 3.614697 13 H 1.654292 3.619380 4.517803 4.248642 2.885707 14 H 1.120216 2.094141 3.735323 4.744702 4.665291 15 C 3.107557 3.357785 5.076041 5.623765 4.813357 16 C 2.717140 2.680226 3.830797 4.327424 3.924896 17 C 3.065422 3.723486 4.132680 3.744094 2.767289 18 C 3.531352 4.667852 5.488864 4.983153 3.324466 19 H 3.241652 2.347209 3.379952 4.344177 4.540539 20 H 3.742313 4.281861 4.101666 3.279443 2.454182 21 O 3.496641 4.453358 5.887288 5.896458 4.478789 22 O 4.352140 5.775282 6.404301 5.501930 3.401085 23 O 3.670078 3.579241 5.702443 6.602956 5.941053 11 12 13 14 15 11 H 0.000000 12 H 2.551389 0.000000 13 H 1.789236 0.950626 0.000000 14 H 3.483751 1.790352 2.553552 0.000000 15 C 4.504286 2.313620 2.762120 3.456128 0.000000 16 C 4.104635 2.349002 2.663113 3.328772 1.460738 17 C 3.423531 2.637814 2.404720 4.003810 2.392583 18 C 3.433947 2.659061 2.243684 4.387956 2.270477 19 H 4.912606 3.185536 3.610196 3.682506 2.264800 20 H 3.732541 3.506584 3.155404 4.744358 3.376777 21 O 4.065446 2.436405 2.447499 4.040619 1.408990 22 O 3.522904 3.472980 2.814246 5.252303 3.401587 23 O 5.391619 2.953651 3.608300 3.650259 1.218051 16 17 18 19 20 16 C 0.000000 17 C 1.453651 0.000000 18 C 2.312571 1.533095 0.000000 19 H 1.111684 2.257914 3.366448 0.000000 20 H 2.274857 1.027908 2.261912 2.750548 0.000000 21 O 2.335490 2.427812 1.407016 3.375176 3.377130 22 O 3.516369 2.512583 1.218241 4.553764 2.922352 23 O 2.465631 3.593947 3.401036 2.932926 4.565088 21 22 23 21 O 0.000000 22 O 2.237752 0.000000 23 O 2.239357 4.441820 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 1.396372 -1.452665 0.004148 2 6 0 2.496787 -0.837634 -0.504195 3 6 0 2.585491 0.578690 -0.504143 4 6 0 1.570255 1.328293 0.003028 5 6 0 1.057246 0.724678 1.376799 6 6 0 0.959742 -0.788249 1.377159 7 1 0 1.318207 -2.551003 0.006738 8 1 0 3.339361 -1.411943 -0.918764 9 1 0 3.494142 1.042285 -0.918140 10 1 0 1.632051 2.427331 0.005618 11 1 0 1.153184 1.704036 1.912273 12 1 0 -0.120276 -0.434130 1.350022 13 1 0 -0.059411 0.514545 1.350055 14 1 0 0.928200 -1.772442 1.911251 15 6 0 -1.678883 -1.057601 -0.242105 16 6 0 -0.436634 -0.767228 -0.953622 17 6 0 -0.229153 0.668716 -1.043707 18 6 0 -1.444923 1.200536 -0.275950 19 1 0 0.040680 -1.489063 -1.651453 20 1 0 0.314932 1.247413 -1.696146 21 8 0 -2.215560 0.148073 0.251433 22 8 0 -1.767439 2.330722 0.044634 23 8 0 -2.229360 -2.086575 0.106943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2779557 0.8040146 0.6085620 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 466.9758115362 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) = 0.194819574288 A.U. after 16 cycles Convg = 0.5992D-08 -V/T = 1.0042 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=2.78D-01 Max=4.62D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.90D-02 Max=4.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.44D-02 Max=2.21D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.30D-03 Max=5.96D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.51D-04 Max=8.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.51D-04 Max=2.12D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.28D-05 Max=3.34D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.48D-06 Max=1.09D-04 LinEq1: Iter= 8 NonCon= 65 RMS=1.82D-06 Max=2.16D-05 LinEq1: Iter= 9 NonCon= 25 RMS=3.88D-07 Max=3.14D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.27D-08 Max=5.47D-07 LinEq1: Iter= 11 NonCon= 0 RMS=8.33D-09 Max=8.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025700442 0.072822329 0.008102576 2 6 0.024357514 -0.027807917 0.009088662 3 6 -0.020560940 -0.021179219 0.023943253 4 6 -0.008388420 0.073698947 0.017622764 5 6 0.037109039 -0.059456848 -0.024326961 6 6 -0.055675867 -0.048882789 0.001814482 7 1 -0.002249180 -0.004152015 -0.008899671 8 1 -0.002450329 -0.006443291 -0.004118279 9 1 -0.001375629 -0.006683392 -0.004195589 10 1 -0.004458312 -0.004573779 -0.010389236 11 1 -0.014370335 0.029402010 0.035357388 12 1 -0.107320302 0.022462176 0.003934017 13 1 0.096528812 -0.001121612 -0.052249055 14 1 0.036244461 0.023834631 0.021513977 15 6 0.006300822 0.015955624 0.012026143 16 6 0.046222077 -0.065731234 0.013851905 17 6 -0.083948731 0.067762634 -0.030983451 18 6 0.011097683 -0.009892991 0.023400386 19 1 0.002279960 0.004739150 -0.013605249 20 1 0.019039522 -0.043933771 -0.001425690 21 8 0.001361646 -0.011175838 -0.006701819 22 8 0.000307824 -0.000206923 -0.006977775 23 8 -0.005751757 0.000564120 -0.006782778 ------------------------------------------------------------------- Cartesian Forces: Max 0.107320302 RMS 0.033649170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078797338 RMS 0.012566435 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.08964 0.00208 0.00281 0.00459 0.00811 Eigenvalues --- 0.00860 0.01006 0.01023 0.01210 0.01375 Eigenvalues --- 0.01421 0.02070 0.02126 0.02254 0.02499 Eigenvalues --- 0.02619 0.02911 0.03031 0.03475 0.03791 Eigenvalues --- 0.04071 0.04280 0.04460 0.04814 0.05097 Eigenvalues --- 0.05531 0.06014 0.06309 0.06480 0.06718 Eigenvalues --- 0.08263 0.10397 0.11115 0.11343 0.11812 Eigenvalues --- 0.13333 0.14631 0.15706 0.17286 0.19662 Eigenvalues --- 0.21046 0.22970 0.25028 0.28835 0.30409 Eigenvalues --- 0.32433 0.32758 0.33602 0.34288 0.35447 Eigenvalues --- 0.35650 0.35966 0.36183 0.37204 0.38133 Eigenvalues --- 0.41954 0.47694 0.48470 0.60423 0.60699 Eigenvalues --- 0.67735 1.18749 1.19873 Eigenvectors required to have negative eigenvalues: R4 R11 R21 D83 D79 1 -0.55131 -0.55046 0.16715 -0.15316 0.14900 R5 A17 A44 A5 D32 1 -0.14614 0.13169 0.12745 0.12126 0.11663 RFO step: Lambda0=8.012447869D-04 Lambda=-1.15921891D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.03208814 RMS(Int)= 0.00133459 Iteration 2 RMS(Cart)= 0.00115512 RMS(Int)= 0.00053851 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00053850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56863 0.02139 0.00000 0.02440 0.02434 2.59297 R2 2.99821 -0.02265 0.00000 -0.05486 -0.05505 2.94316 R3 2.08081 -0.00061 0.00000 0.00071 0.00071 2.08152 R4 4.11729 0.01193 0.00000 -0.00917 -0.00897 4.10832 R5 2.68171 -0.02918 0.00000 -0.02957 -0.02971 2.65200 R6 2.08010 0.00100 0.00000 0.00051 0.00051 2.08061 R7 2.57019 0.02393 0.00000 0.02497 0.02490 2.59509 R8 2.08038 0.00120 0.00000 0.00066 0.00066 2.08104 R9 2.99674 -0.02449 0.00000 -0.05567 -0.05569 2.94104 R10 2.08017 -0.00097 0.00000 0.00045 0.00045 2.08061 R11 4.12660 0.01763 0.00000 -0.00174 -0.00168 4.12493 R12 2.86495 0.02863 0.00000 0.02026 0.01893 2.88388 R13 2.11707 -0.00625 0.00000 -0.00725 -0.00725 2.10982 R14 2.14781 0.01864 0.00000 0.01401 0.01427 2.16208 R15 2.14846 0.01923 0.00000 0.01410 0.01429 2.16275 R16 2.11690 -0.00629 0.00000 -0.00733 -0.00733 2.10957 R17 1.79642 0.07880 0.00000 0.17101 0.17207 1.96850 R18 2.76039 0.00930 0.00000 0.01465 0.01455 2.77495 R19 2.66260 -0.00191 0.00000 0.00047 0.00049 2.66309 R20 2.30178 0.00580 0.00000 0.00156 0.00156 2.30334 R21 2.74700 -0.03968 0.00000 -0.03365 -0.03334 2.71366 R22 2.10078 -0.01067 0.00000 -0.01163 -0.01163 2.08915 R23 2.89713 -0.01840 0.00000 -0.02830 -0.02825 2.86888 R24 1.94246 0.04609 0.00000 0.04208 0.04208 1.98454 R25 2.65887 -0.00748 0.00000 -0.00142 -0.00131 2.65757 R26 2.30214 0.00356 0.00000 0.00188 0.00188 2.30402 A1 1.93580 0.01425 0.00000 0.03007 0.03083 1.96663 A2 2.10561 -0.00437 0.00000 -0.01138 -0.01212 2.09349 A3 1.95449 -0.01411 0.00000 -0.04829 -0.04903 1.90545 A4 1.97811 -0.00342 0.00000 -0.00047 -0.00072 1.97739 A5 1.58794 0.00323 0.00000 0.02569 0.02597 1.61391 A6 1.82876 0.00452 0.00000 0.00814 0.00787 1.83663 A7 2.09691 -0.00356 0.00000 -0.00869 -0.00910 2.08781 A8 2.12289 0.00174 0.00000 -0.00262 -0.00242 2.12047 A9 2.06337 0.00182 0.00000 0.01129 0.01149 2.07486 A10 2.09835 -0.00178 0.00000 -0.00821 -0.00863 2.08972 A11 2.06220 0.00080 0.00000 0.01086 0.01107 2.07327 A12 2.12262 0.00098 0.00000 -0.00268 -0.00247 2.12015 A13 1.93342 0.01290 0.00000 0.02877 0.02943 1.96285 A14 2.10511 -0.00513 0.00000 -0.01182 -0.01250 2.09261 A15 1.84406 -0.00777 0.00000 -0.03040 -0.03154 1.81251 A16 1.97812 -0.00242 0.00000 -0.00024 -0.00036 1.97777 A17 1.60451 0.00506 0.00000 0.02772 0.02792 1.63243 A18 1.92725 -0.00116 0.00000 -0.00860 -0.00864 1.91862 A19 1.98325 -0.00513 0.00000 -0.00290 -0.00313 1.98013 A20 1.62443 0.02891 0.00000 0.07792 0.07704 1.70148 A21 1.94746 -0.00510 0.00000 -0.00937 -0.00960 1.93786 A22 2.64199 -0.02673 0.00000 -0.08656 -0.08641 2.55558 A23 1.32051 0.01477 0.00000 0.03873 0.03891 1.35942 A24 1.83072 -0.01113 0.00000 -0.02306 -0.02108 1.80964 A25 1.98231 -0.00506 0.00000 -0.00375 -0.00407 1.97825 A26 1.95111 -0.00325 0.00000 -0.00693 -0.00718 1.94392 A27 1.62324 0.02812 0.00000 0.07718 0.07637 1.69961 A28 1.31839 0.01387 0.00000 0.03709 0.03725 1.35563 A29 2.64389 -0.02624 0.00000 -0.08503 -0.08487 2.55901 A30 1.83204 -0.01049 0.00000 -0.02257 -0.02077 1.81127 A31 1.82349 -0.01397 0.00000 -0.03677 -0.03698 1.78651 A32 1.82080 -0.01467 0.00000 -0.03904 -0.03917 1.78163 A33 1.90122 -0.00242 0.00000 -0.00108 -0.00136 1.89985 A34 2.33484 0.00536 0.00000 0.00719 0.00725 2.34209 A35 2.03796 -0.00211 0.00000 -0.00352 -0.00349 2.03447 A36 2.02506 -0.00824 0.00000 -0.02552 -0.02528 1.99978 A37 1.79049 0.00946 0.00000 0.01882 0.01828 1.80877 A38 1.27704 0.00385 0.00000 0.02601 0.02577 1.30281 A39 1.92616 -0.00585 0.00000 -0.01549 -0.01536 1.91080 A40 2.14340 -0.00110 0.00000 -0.00828 -0.00797 2.13543 A41 2.14269 0.00573 0.00000 0.01829 0.01770 2.16038 A42 1.96738 -0.00619 0.00000 -0.01964 -0.01981 1.94758 A43 1.88455 -0.00757 0.00000 -0.01663 -0.01632 1.86823 A44 1.26405 0.00848 0.00000 0.03456 0.03473 1.29878 A45 1.77057 0.01574 0.00000 0.02797 0.02804 1.79860 A46 2.30637 -0.00737 0.00000 -0.01592 -0.01605 2.29032 A47 2.14399 -0.00858 0.00000 -0.01629 -0.01622 2.12777 A48 1.94182 -0.00353 0.00000 -0.01039 -0.01042 1.93141 A49 2.29635 0.00598 0.00000 0.01515 0.01513 2.31147 A50 2.03791 -0.00189 0.00000 -0.00309 -0.00314 2.03477 A51 1.87566 -0.00340 0.00000 0.00098 0.00098 1.87664 D1 -0.76980 0.00576 0.00000 0.02159 0.02200 -0.74780 D2 2.36598 0.00563 0.00000 0.01739 0.01776 2.38374 D3 3.13983 -0.00132 0.00000 -0.00194 -0.00156 3.13827 D4 -0.00758 -0.00145 0.00000 -0.00615 -0.00579 -0.01337 D5 0.97594 0.00987 0.00000 0.04388 0.04309 1.01903 D6 -2.17146 0.00973 0.00000 0.03967 0.03885 -2.13261 D7 0.71498 -0.00612 0.00000 -0.01743 -0.01780 0.69718 D8 2.16651 0.00673 0.00000 0.02104 0.02061 2.18712 D9 -2.24168 0.00694 0.00000 0.02875 0.03014 -2.21154 D10 -3.13547 -0.00078 0.00000 -0.00214 -0.00243 -3.13790 D11 -1.68394 0.01207 0.00000 0.03633 0.03598 -1.64796 D12 0.19106 0.01227 0.00000 0.04404 0.04551 0.23657 D13 -1.27537 0.00515 0.00000 0.01842 0.01808 -1.25729 D14 0.17616 0.01800 0.00000 0.05690 0.05649 0.23265 D15 2.05116 0.01820 0.00000 0.06461 0.06602 2.11718 D16 -2.84279 -0.00839 0.00000 -0.02874 -0.02840 -2.87119 D17 -0.74171 -0.01354 0.00000 -0.04873 -0.04854 -0.79025 D18 1.36639 -0.00929 0.00000 -0.03162 -0.03111 1.33528 D19 -0.86928 0.00597 0.00000 0.00645 0.00631 -0.86297 D20 1.23180 0.00082 0.00000 -0.01355 -0.01383 1.21797 D21 -2.94328 0.00506 0.00000 0.00357 0.00360 -2.93969 D22 1.12867 0.00398 0.00000 0.01474 0.01481 1.14348 D23 -3.05343 -0.00116 0.00000 -0.00525 -0.00533 -3.05876 D24 -0.94533 0.00308 0.00000 0.01186 0.01210 -0.93323 D25 -0.00104 -0.00012 0.00000 -0.00033 -0.00045 -0.00149 D26 3.13501 -0.00033 0.00000 -0.00462 -0.00474 3.13027 D27 -3.13702 0.00000 0.00000 0.00378 0.00372 -3.13330 D28 -0.00097 -0.00020 0.00000 -0.00052 -0.00057 -0.00153 D29 0.77232 -0.00484 0.00000 -0.02041 -0.02072 0.75160 D30 -3.14082 0.00126 0.00000 0.00122 0.00099 -3.13983 D31 -0.94276 -0.01160 0.00000 -0.04835 -0.04786 -0.99062 D32 -2.36354 -0.00463 0.00000 -0.01601 -0.01636 -2.37990 D33 0.00651 0.00148 0.00000 0.00562 0.00536 0.01186 D34 2.20457 -0.01138 0.00000 -0.04395 -0.04350 2.16108 D35 -0.71976 0.00458 0.00000 0.01424 0.01467 -0.70509 D36 2.23715 -0.00796 0.00000 -0.03218 -0.03352 2.20363 D37 -2.17262 -0.00854 0.00000 -0.02541 -0.02496 -2.19759 D38 3.13408 0.00088 0.00000 0.00099 0.00132 3.13539 D39 -0.19219 -0.01166 0.00000 -0.04543 -0.04688 -0.23908 D40 1.68121 -0.01224 0.00000 -0.03867 -0.03832 1.64289 D41 1.15741 0.00026 0.00000 -0.00282 -0.00266 1.15475 D42 -2.16886 -0.01228 0.00000 -0.04924 -0.05086 -2.21972 D43 -0.29545 -0.01286 0.00000 -0.04247 -0.04230 -0.33775 D44 0.94668 0.00622 0.00000 0.02974 0.02923 0.97591 D45 2.88796 0.01757 0.00000 0.04365 0.04349 2.93145 D46 -1.30625 0.01141 0.00000 0.03594 0.03568 -1.27057 D47 -1.01182 -0.00775 0.00000 -0.00464 -0.00496 -1.01678 D48 0.92946 0.00360 0.00000 0.00927 0.00930 0.93876 D49 3.01844 -0.00256 0.00000 0.00156 0.00149 3.01993 D50 -3.03324 -0.00704 0.00000 -0.01443 -0.01463 -3.04787 D51 -1.09196 0.00431 0.00000 -0.00052 -0.00038 -1.09234 D52 0.99701 -0.00185 0.00000 -0.00823 -0.00818 0.98883 D53 0.00357 0.00174 0.00000 0.00227 0.00220 0.00577 D54 -1.87792 -0.00056 0.00000 -0.00453 -0.00449 -1.88241 D55 2.75035 -0.00661 0.00000 -0.03370 -0.03200 2.71835 D56 -2.74525 0.00862 0.00000 0.03778 0.03597 -2.70928 D57 1.65645 0.00632 0.00000 0.03098 0.02927 1.68573 D58 0.00153 0.00028 0.00000 0.00181 0.00177 0.00330 D59 1.88173 0.00238 0.00000 0.00698 0.00689 1.88861 D60 0.00024 0.00008 0.00000 0.00018 0.00020 0.00044 D61 -1.65468 -0.00596 0.00000 -0.02899 -0.02731 -1.68199 D62 1.92149 -0.00016 0.00000 0.01055 0.01024 1.93173 D63 -0.00029 -0.00009 0.00000 -0.00019 -0.00019 -0.00048 D64 -2.62529 0.02574 0.00000 0.08491 0.08423 -2.54106 D65 -1.91988 0.00038 0.00000 -0.00932 -0.00901 -1.92889 D66 -0.00029 -0.00009 0.00000 -0.00019 -0.00019 -0.00048 D67 2.62642 -0.02553 0.00000 -0.08393 -0.08327 2.54316 D68 0.00039 0.00012 0.00000 0.00025 0.00026 0.00064 D69 1.92311 0.00484 0.00000 0.00660 0.00662 1.92974 D70 -0.10319 0.00226 0.00000 0.01021 0.01013 -0.09306 D71 -2.85791 0.00419 0.00000 0.02032 0.02028 -2.83763 D72 -1.06367 -0.00172 0.00000 -0.01459 -0.01458 -1.07825 D73 -3.08997 -0.00430 0.00000 -0.01098 -0.01107 -3.10104 D74 0.43849 -0.00237 0.00000 -0.00087 -0.00092 0.43757 D75 0.13200 -0.00407 0.00000 -0.01383 -0.01385 0.11815 D76 -3.13461 0.00199 0.00000 0.00433 0.00417 -3.13043 D77 -0.12566 0.00477 0.00000 0.01318 0.01328 -0.11239 D78 -2.13673 0.00740 0.00000 0.02518 0.02531 -2.11142 D79 1.38256 0.00849 0.00000 0.03838 0.03838 1.42094 D80 2.04247 -0.00239 0.00000 -0.01392 -0.01385 2.02862 D81 0.03141 0.00024 0.00000 -0.00192 -0.00182 0.02959 D82 -2.73249 0.00133 0.00000 0.01128 0.01125 -2.72124 D83 -1.48580 -0.00611 0.00000 -0.03099 -0.03107 -1.51687 D84 2.78632 -0.00349 0.00000 -0.01899 -0.01903 2.76728 D85 0.02242 -0.00239 0.00000 -0.00579 -0.00597 0.01645 D86 -2.02093 -0.00006 0.00000 0.00842 0.00868 -2.01225 D87 0.98572 0.00485 0.00000 0.02364 0.02389 1.00961 D88 0.05056 -0.00257 0.00000 -0.00708 -0.00715 0.04342 D89 3.05721 0.00234 0.00000 0.00813 0.00806 3.06528 D90 2.86067 -0.00390 0.00000 -0.01987 -0.01990 2.84077 D91 -0.41586 0.00100 0.00000 -0.00466 -0.00470 -0.42056 D92 -0.11473 0.00421 0.00000 0.01343 0.01342 -0.10130 D93 3.13983 -0.00059 0.00000 -0.00098 -0.00080 3.13902 Item Value Threshold Converged? Maximum Force 0.078797 0.000015 NO RMS Force 0.012566 0.000010 NO Maximum Displacement 0.150929 0.000060 NO RMS Displacement 0.032273 0.000040 NO Predicted change in Energy=-5.201798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361119 0.004227 0.594696 2 6 0 -0.567167 -0.892979 1.263595 3 6 0 0.775749 -1.046796 0.886256 4 6 0 1.282106 -0.300074 -0.149047 5 6 0 0.823498 1.185994 -0.090270 6 6 0 -0.637736 1.355067 0.316102 7 1 0 -2.416731 0.127003 0.884339 8 1 0 -0.956403 -1.492990 2.100676 9 1 0 1.403397 -1.762865 1.439454 10 1 0 2.334849 -0.419770 -0.448442 11 1 0 1.836743 1.652792 -0.134262 12 1 0 -0.661588 1.619237 -0.797213 13 1 0 0.335784 1.504450 -1.075021 14 1 0 -1.408806 2.025918 0.765119 15 6 0 -1.912560 0.544506 -2.395705 16 6 0 -1.404696 -0.515743 -1.515784 17 6 0 -0.027963 -0.778762 -1.828114 18 6 0 0.272157 0.224976 -2.926842 19 1 0 -2.072796 -1.244401 -1.020915 20 1 0 0.564333 -1.633203 -1.679839 21 8 0 -0.847087 1.039888 -3.173741 22 8 0 1.296111 0.508558 -3.524864 23 8 0 -2.977567 1.129000 -2.494634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372138 0.000000 3 C 2.399137 1.403377 0.000000 4 C 2.762678 2.401438 1.373261 0.000000 5 C 2.576490 2.844122 2.437465 1.556333 0.000000 6 C 1.557454 2.440580 2.844637 2.577139 1.526083 7 H 1.101492 2.145947 3.401432 3.864153 3.545478 8 H 2.161812 1.101010 2.162003 3.390461 3.891690 9 H 3.388034 2.161192 1.101238 2.162824 3.372256 10 H 3.863688 3.402453 2.146013 1.101014 2.234043 11 H 3.670894 3.770110 3.074888 2.030154 1.116468 12 H 2.243883 3.250703 3.465218 2.807458 1.700867 13 H 2.813913 3.468733 3.247927 2.238137 1.144121 14 H 2.029421 3.078439 3.772071 3.672457 2.533840 15 C 3.088444 4.155348 4.531061 3.995832 3.634907 16 C 2.174027 2.927235 3.287271 3.022149 3.145289 17 C 2.874089 3.140453 2.843519 2.182817 2.757781 18 C 3.888130 4.417471 4.051016 3.001969 3.045271 19 H 2.162350 2.758514 3.433739 3.592670 3.893769 20 H 3.400302 3.239140 2.640722 2.153080 3.246809 21 O 3.941820 4.848121 4.844731 3.934175 3.509985 22 O 4.928082 5.325922 4.706154 3.471342 3.532523 23 O 3.663602 4.901296 5.500171 5.068416 4.498034 6 7 8 9 10 6 C 0.000000 7 H 2.235141 0.000000 8 H 3.376045 2.497281 0.000000 9 H 3.892254 4.298038 2.465502 0.000000 10 H 3.545537 4.965156 4.299086 2.497129 0.000000 11 H 2.532689 4.632237 4.763670 3.785642 2.154607 12 H 1.144476 2.852176 4.262703 4.550325 3.641129 13 H 1.704489 3.648670 4.554058 4.258841 2.844553 14 H 1.116336 2.153138 3.790922 4.766349 4.633472 15 C 3.104204 3.344725 5.028227 5.570275 4.770968 16 C 2.728362 2.682895 3.772898 4.263112 3.890067 17 C 3.085889 3.726127 4.099697 3.700574 2.759574 18 C 3.552703 4.665279 5.453138 4.929072 3.288292 19 H 3.256416 2.372559 3.324524 4.290237 4.520517 20 H 3.789262 4.308141 4.077327 3.232774 2.474567 21 O 3.510295 4.445802 5.852085 5.848219 4.436505 22 O 4.382849 5.776838 6.381749 5.460341 3.377150 23 O 3.664171 3.568752 5.663639 6.559937 5.899775 11 12 13 14 15 11 H 0.000000 12 H 2.585012 0.000000 13 H 1.777613 1.041684 0.000000 14 H 3.388465 1.778934 2.588753 0.000000 15 C 4.516601 2.296770 2.778623 3.526919 0.000000 16 C 4.137399 2.372065 2.702725 3.415051 1.468439 17 C 3.501245 2.686007 2.431567 4.061750 2.371687 18 C 3.505009 2.711303 2.251742 4.438424 2.270945 19 H 4.946147 3.200308 3.655184 3.784942 2.261838 20 H 3.847804 3.586123 3.203576 4.822889 3.374889 21 O 4.100857 2.453149 2.453493 4.099073 1.409246 22 O 3.619079 3.536421 2.813495 5.293667 3.401743 23 O 5.387327 2.912959 3.624163 3.727125 1.218877 16 17 18 19 20 16 C 0.000000 17 C 1.436009 0.000000 18 C 2.313350 1.518146 0.000000 19 H 1.105529 2.247161 3.360124 0.000000 20 H 2.269957 1.050176 2.256815 2.745869 0.000000 21 O 2.340884 2.406068 1.406324 3.369718 3.371834 22 O 3.518516 2.507853 1.219233 4.548864 2.920061 23 O 2.477347 3.575467 3.400701 2.936577 4.564943 21 22 23 21 O 0.000000 22 O 2.235821 0.000000 23 O 2.237872 4.439667 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 1.405716 -1.431948 0.019266 2 6 0 2.485417 -0.799214 -0.543455 3 6 0 2.550921 0.602595 -0.533000 4 6 0 1.534108 1.327680 0.038127 5 6 0 1.058327 0.721603 1.390339 6 6 0 0.982706 -0.802568 1.379636 7 1 0 1.347296 -2.531861 0.011251 8 1 0 3.312117 -1.366825 -0.997998 9 1 0 3.428809 1.095840 -0.978810 10 1 0 1.581909 2.427625 0.046354 11 1 0 1.171577 1.642982 2.010608 12 1 0 -0.121879 -0.503074 1.375237 13 1 0 -0.070834 0.537329 1.383030 14 1 0 1.001307 -1.741096 1.983809 15 6 0 -1.650201 -1.069797 -0.242852 16 6 0 -0.410916 -0.756309 -0.965494 17 6 0 -0.246507 0.668381 -1.038639 18 6 0 -1.448572 1.191974 -0.273357 19 1 0 0.058023 -1.466244 -1.671386 20 1 0 0.285839 1.269807 -1.715221 21 8 0 -2.206946 0.128346 0.247520 22 8 0 -1.793412 2.316487 0.047712 23 8 0 -2.194662 -2.104690 0.100981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2735094 0.8089861 0.6144381 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 467.2732215838 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) = 0.142677646951 A.U. after 16 cycles Convg = 0.3828D-08 -V/T = 1.0030 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.75D-01 Max=4.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.75D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.41D-02 Max=2.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.21D-03 Max=6.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.25D-04 Max=8.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.35D-04 Max=1.88D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.61D-05 Max=3.12D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.87D-06 Max=7.05D-05 LinEq1: Iter= 8 NonCon= 66 RMS=1.35D-06 Max=1.91D-05 LinEq1: Iter= 9 NonCon= 29 RMS=3.34D-07 Max=3.24D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.76D-08 Max=4.84D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.24D-09 Max=6.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022284786 0.059039269 0.010751135 2 6 0.010618940 -0.019227935 0.007217183 3 6 -0.008060467 -0.015919662 0.014408305 4 6 -0.006675205 0.058849683 0.019879051 5 6 0.020113892 -0.044216427 -0.028052300 6 6 -0.039873828 -0.037897496 -0.010506418 7 1 -0.002678212 -0.004147848 -0.008437940 8 1 -0.002812446 -0.005460044 -0.004492053 9 1 -0.001119001 -0.005798817 -0.004904183 10 1 -0.003742194 -0.004647553 -0.010132165 11 1 -0.013455051 0.022892641 0.033230550 12 1 -0.086714733 0.017636281 0.008190140 13 1 0.079983156 -0.001635882 -0.038397921 14 1 0.033164612 0.017902426 0.020327288 15 6 0.003966895 0.014202817 0.010960874 16 6 0.029579895 -0.050608857 0.014068182 17 6 -0.050909611 0.042227910 -0.019230271 18 6 0.011165448 -0.005407271 0.017307559 19 1 0.000370404 0.001845958 -0.011682017 20 1 0.009368072 -0.029462175 -0.003514216 21 8 -0.000490555 -0.008526194 -0.006272034 22 8 -0.000568069 -0.000823683 -0.005444645 23 8 -0.003516727 -0.000817142 -0.005274102 ------------------------------------------------------------------- Cartesian Forces: Max 0.086714733 RMS 0.025699496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063025883 RMS 0.009644764 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.09314 0.00204 0.00308 0.00488 0.00819 Eigenvalues --- 0.01049 0.01087 0.01143 0.01255 0.01511 Eigenvalues --- 0.01522 0.02180 0.02218 0.02325 0.02590 Eigenvalues --- 0.02737 0.02973 0.03103 0.03469 0.03919 Eigenvalues --- 0.04087 0.04389 0.04561 0.04822 0.04997 Eigenvalues --- 0.05341 0.05956 0.06298 0.06392 0.06571 Eigenvalues --- 0.08068 0.10619 0.11137 0.11367 0.11913 Eigenvalues --- 0.13550 0.14652 0.15651 0.17067 0.19747 Eigenvalues --- 0.21216 0.25699 0.25988 0.29833 0.31547 Eigenvalues --- 0.33055 0.33695 0.34232 0.34930 0.35566 Eigenvalues --- 0.35844 0.36083 0.36208 0.37881 0.38723 Eigenvalues --- 0.41386 0.44053 0.49924 0.57594 0.61502 Eigenvalues --- 0.66225 1.18350 1.19355 Eigenvectors required to have negative eigenvalues: R4 R11 R21 D83 R5 1 -0.55769 -0.55434 0.16492 -0.14671 -0.14437 D79 A17 A44 R1 R7 1 0.14235 0.12355 0.11899 0.11727 0.11684 RFO step: Lambda0=2.778849925D-04 Lambda=-9.25612933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.03374590 RMS(Int)= 0.00135860 Iteration 2 RMS(Cart)= 0.00119941 RMS(Int)= 0.00063855 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00063854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59297 0.01346 0.00000 0.01679 0.01671 2.60968 R2 2.94316 -0.01630 0.00000 -0.04259 -0.04275 2.90041 R3 2.08152 -0.00011 0.00000 0.00110 0.00110 2.08262 R4 4.10832 0.00820 0.00000 -0.00148 -0.00129 4.10703 R5 2.65200 -0.01628 0.00000 -0.01494 -0.01512 2.63688 R6 2.08061 0.00055 0.00000 -0.00015 -0.00015 2.08046 R7 2.59509 0.01477 0.00000 0.01674 0.01664 2.61173 R8 2.08104 0.00067 0.00000 -0.00011 -0.00011 2.08093 R9 2.94104 -0.01726 0.00000 -0.04244 -0.04247 2.89857 R10 2.08061 -0.00032 0.00000 0.00103 0.00103 2.08164 R11 4.12493 0.01180 0.00000 0.00304 0.00311 4.12804 R12 2.88388 0.01731 0.00000 0.00828 0.00696 2.89084 R13 2.10982 -0.00395 0.00000 -0.00505 -0.00505 2.10477 R14 2.16208 0.01142 0.00000 0.00661 0.00681 2.16889 R15 2.16275 0.01167 0.00000 0.00628 0.00643 2.16918 R16 2.10957 -0.00397 0.00000 -0.00505 -0.00505 2.10452 R17 1.96850 0.06303 0.00000 0.19028 0.19136 2.15985 R18 2.77495 0.00658 0.00000 0.01176 0.01167 2.78662 R19 2.66309 -0.00070 0.00000 0.00055 0.00064 2.66373 R20 2.30334 0.00311 0.00000 0.00080 0.00080 2.30415 R21 2.71366 -0.02363 0.00000 -0.02074 -0.02047 2.69319 R22 2.08915 -0.00667 0.00000 -0.00825 -0.00825 2.08090 R23 2.86888 -0.01185 0.00000 -0.02002 -0.02002 2.84886 R24 1.98454 0.02876 0.00000 0.03022 0.03022 2.01476 R25 2.65757 -0.00369 0.00000 0.00051 0.00065 2.65822 R26 2.30402 0.00200 0.00000 0.00094 0.00094 2.30496 A1 1.96663 0.01123 0.00000 0.03044 0.03109 1.99773 A2 2.09349 -0.00376 0.00000 -0.01023 -0.01108 2.08241 A3 1.90545 -0.01282 0.00000 -0.05201 -0.05268 1.85277 A4 1.97739 -0.00188 0.00000 0.00210 0.00182 1.97920 A5 1.61391 0.00403 0.00000 0.02372 0.02401 1.63793 A6 1.83663 0.00302 0.00000 0.00588 0.00561 1.84224 A7 2.08781 -0.00283 0.00000 -0.00709 -0.00760 2.08022 A8 2.12047 0.00076 0.00000 -0.00263 -0.00238 2.11809 A9 2.07486 0.00207 0.00000 0.00970 0.00996 2.08482 A10 2.08972 -0.00187 0.00000 -0.00739 -0.00791 2.08182 A11 2.07327 0.00152 0.00000 0.00981 0.01006 2.08333 A12 2.12015 0.00035 0.00000 -0.00243 -0.00217 2.11798 A13 1.96285 0.01037 0.00000 0.02966 0.03025 1.99310 A14 2.09261 -0.00420 0.00000 -0.00987 -0.01071 2.08190 A15 1.81251 -0.00794 0.00000 -0.03645 -0.03746 1.77506 A16 1.97777 -0.00123 0.00000 0.00207 0.00189 1.97966 A17 1.63243 0.00507 0.00000 0.02444 0.02470 1.65713 A18 1.91862 -0.00148 0.00000 -0.00928 -0.00932 1.90930 A19 1.98013 -0.00309 0.00000 -0.00056 -0.00082 1.97931 A20 1.70148 0.02303 0.00000 0.07209 0.07085 1.77233 A21 1.93786 -0.00364 0.00000 -0.00980 -0.01018 1.92768 A22 2.55558 -0.02324 0.00000 -0.08761 -0.08744 2.46813 A23 1.35942 0.01228 0.00000 0.04427 0.04454 1.40395 A24 1.80964 -0.00747 0.00000 -0.01764 -0.01523 1.79441 A25 1.97825 -0.00317 0.00000 -0.00148 -0.00181 1.97644 A26 1.94392 -0.00247 0.00000 -0.00828 -0.00868 1.93525 A27 1.69961 0.02257 0.00000 0.07199 0.07082 1.77043 A28 1.35563 0.01167 0.00000 0.04314 0.04338 1.39901 A29 2.55901 -0.02287 0.00000 -0.08654 -0.08636 2.47265 A30 1.81127 -0.00721 0.00000 -0.01802 -0.01575 1.79553 A31 1.78651 -0.01171 0.00000 -0.04294 -0.04322 1.74329 A32 1.78163 -0.01223 0.00000 -0.04447 -0.04469 1.73693 A33 1.89985 -0.00157 0.00000 -0.00003 -0.00028 1.89957 A34 2.34209 0.00359 0.00000 0.00500 0.00504 2.34713 A35 2.03447 -0.00142 0.00000 -0.00270 -0.00268 2.03179 A36 1.99978 -0.00666 0.00000 -0.02537 -0.02511 1.97467 A37 1.80877 0.00655 0.00000 0.01495 0.01436 1.82313 A38 1.30281 0.00410 0.00000 0.02651 0.02633 1.32914 A39 1.91080 -0.00458 0.00000 -0.01318 -0.01305 1.89775 A40 2.13543 -0.00124 0.00000 -0.00809 -0.00778 2.12765 A41 2.16038 0.00473 0.00000 0.01616 0.01560 2.17599 A42 1.94758 -0.00522 0.00000 -0.01706 -0.01727 1.93030 A43 1.86823 -0.00541 0.00000 -0.01492 -0.01461 1.85362 A44 1.29878 0.00754 0.00000 0.03320 0.03337 1.33214 A45 1.79860 0.01121 0.00000 0.02219 0.02224 1.82084 A46 2.29032 -0.00546 0.00000 -0.01448 -0.01464 2.27569 A47 2.12777 -0.00610 0.00000 -0.01216 -0.01207 2.11570 A48 1.93141 -0.00304 0.00000 -0.00889 -0.00899 1.92242 A49 2.31147 0.00473 0.00000 0.01286 0.01286 2.32434 A50 2.03477 -0.00128 0.00000 -0.00244 -0.00246 2.03231 A51 1.87664 -0.00156 0.00000 0.00179 0.00185 1.87849 D1 -0.74780 0.00605 0.00000 0.02828 0.02877 -0.71903 D2 2.38374 0.00566 0.00000 0.02668 0.02710 2.41084 D3 3.13827 -0.00074 0.00000 -0.00225 -0.00180 3.13647 D4 -0.01337 -0.00113 0.00000 -0.00385 -0.00347 -0.01685 D5 1.01903 0.00932 0.00000 0.04357 0.04279 1.06182 D6 -2.13261 0.00894 0.00000 0.04196 0.04112 -2.09149 D7 0.69718 -0.00576 0.00000 -0.02329 -0.02377 0.67341 D8 2.18712 0.00549 0.00000 0.02231 0.02180 2.20892 D9 -2.21154 0.00711 0.00000 0.03286 0.03436 -2.17718 D10 -3.13790 -0.00076 0.00000 -0.00139 -0.00172 -3.13962 D11 -1.64796 0.01049 0.00000 0.04421 0.04385 -1.60411 D12 0.23657 0.01211 0.00000 0.05476 0.05641 0.29297 D13 -1.25729 0.00410 0.00000 0.01653 0.01621 -1.24108 D14 0.23265 0.01535 0.00000 0.06213 0.06178 0.29443 D15 2.11718 0.01698 0.00000 0.07268 0.07434 2.19151 D16 -2.87119 -0.00720 0.00000 -0.02737 -0.02700 -2.89820 D17 -0.79025 -0.01204 0.00000 -0.04715 -0.04687 -0.83712 D18 1.33528 -0.00776 0.00000 -0.02982 -0.02931 1.30597 D19 -0.86297 0.00385 0.00000 0.00413 0.00408 -0.85889 D20 1.21797 -0.00099 0.00000 -0.01565 -0.01579 1.20218 D21 -2.93969 0.00329 0.00000 0.00168 0.00177 -2.93791 D22 1.14348 0.00369 0.00000 0.01496 0.01501 1.15849 D23 -3.05876 -0.00114 0.00000 -0.00482 -0.00486 -3.06362 D24 -0.93323 0.00313 0.00000 0.01251 0.01270 -0.92053 D25 -0.00149 -0.00013 0.00000 -0.00021 -0.00029 -0.00178 D26 3.13027 -0.00056 0.00000 -0.00201 -0.00211 3.12816 D27 -3.13330 0.00025 0.00000 0.00142 0.00142 -3.13188 D28 -0.00153 -0.00017 0.00000 -0.00037 -0.00041 -0.00194 D29 0.75160 -0.00542 0.00000 -0.02771 -0.02811 0.72349 D30 -3.13983 0.00071 0.00000 0.00188 0.00159 -3.13824 D31 -0.99062 -0.01081 0.00000 -0.04800 -0.04747 -1.03808 D32 -2.37990 -0.00499 0.00000 -0.02593 -0.02632 -2.40622 D33 0.01186 0.00114 0.00000 0.00366 0.00338 0.01524 D34 2.16108 -0.01038 0.00000 -0.04622 -0.04568 2.11540 D35 -0.70509 0.00466 0.00000 0.02125 0.02179 -0.68330 D36 2.20363 -0.00793 0.00000 -0.03544 -0.03693 2.16670 D37 -2.19759 -0.00684 0.00000 -0.02530 -0.02477 -2.22235 D38 3.13539 0.00071 0.00000 0.00007 0.00045 3.13584 D39 -0.23908 -0.01188 0.00000 -0.05662 -0.05827 -0.29735 D40 1.64289 -0.01079 0.00000 -0.04648 -0.04611 1.59678 D41 1.15475 0.00016 0.00000 -0.00223 -0.00205 1.15270 D42 -2.21972 -0.01243 0.00000 -0.05891 -0.06077 -2.28049 D43 -0.33775 -0.01134 0.00000 -0.04877 -0.04860 -0.38635 D44 0.97591 0.00605 0.00000 0.02907 0.02851 1.00441 D45 2.93145 0.01375 0.00000 0.03872 0.03844 2.96988 D46 -1.27057 0.00958 0.00000 0.03456 0.03423 -1.23634 D47 -1.01678 -0.00488 0.00000 -0.00271 -0.00304 -1.01982 D48 0.93876 0.00282 0.00000 0.00693 0.00689 0.94565 D49 3.01993 -0.00135 0.00000 0.00277 0.00268 3.02261 D50 -3.04787 -0.00538 0.00000 -0.01330 -0.01346 -3.06134 D51 -1.09234 0.00233 0.00000 -0.00366 -0.00353 -1.09587 D52 0.98883 -0.00185 0.00000 -0.00782 -0.00774 0.98109 D53 0.00577 0.00108 0.00000 0.00126 0.00120 0.00697 D54 -1.88241 -0.00096 0.00000 -0.00632 -0.00630 -1.88871 D55 2.71835 -0.00653 0.00000 -0.04268 -0.04042 2.67793 D56 -2.70928 0.00791 0.00000 0.04559 0.04322 -2.66606 D57 1.68573 0.00587 0.00000 0.03801 0.03571 1.72144 D58 0.00330 0.00030 0.00000 0.00165 0.00160 0.00489 D59 1.88861 0.00211 0.00000 0.00771 0.00766 1.89627 D60 0.00044 0.00007 0.00000 0.00014 0.00015 0.00059 D61 -1.68199 -0.00550 0.00000 -0.03623 -0.03397 -1.71596 D62 1.93173 0.00098 0.00000 0.01473 0.01441 1.94614 D63 -0.00048 -0.00006 0.00000 -0.00010 -0.00011 -0.00059 D64 -2.54106 0.02225 0.00000 0.08445 0.08357 -2.45749 D65 -1.92889 -0.00079 0.00000 -0.01374 -0.01341 -1.94231 D66 -0.00048 -0.00006 0.00000 -0.00010 -0.00011 -0.00059 D67 2.54316 -0.02207 0.00000 -0.08378 -0.08294 2.46021 D68 0.00064 0.00008 0.00000 0.00014 0.00014 0.00079 D69 1.92974 0.00335 0.00000 0.00564 0.00561 1.93535 D70 -0.09306 0.00231 0.00000 0.01137 0.01131 -0.08174 D71 -2.83763 0.00392 0.00000 0.02008 0.02008 -2.81755 D72 -1.07825 -0.00236 0.00000 -0.01632 -0.01635 -1.09460 D73 -3.10104 -0.00339 0.00000 -0.01059 -0.01065 -3.11169 D74 0.43757 -0.00178 0.00000 -0.00188 -0.00188 0.43569 D75 0.11815 -0.00370 0.00000 -0.01475 -0.01478 0.10337 D76 -3.13043 0.00131 0.00000 0.00346 0.00333 -3.12710 D77 -0.11239 0.00391 0.00000 0.01249 0.01258 -0.09980 D78 -2.11142 0.00640 0.00000 0.02523 0.02528 -2.08614 D79 1.42094 0.00781 0.00000 0.03829 0.03822 1.45916 D80 2.02862 -0.00254 0.00000 -0.01560 -0.01548 2.01314 D81 0.02959 -0.00005 0.00000 -0.00287 -0.00278 0.02680 D82 -2.72124 0.00137 0.00000 0.01019 0.01016 -2.71109 D83 -1.51687 -0.00587 0.00000 -0.03129 -0.03128 -1.54815 D84 2.76728 -0.00337 0.00000 -0.01855 -0.01858 2.74871 D85 0.01645 -0.00196 0.00000 -0.00549 -0.00564 0.01082 D86 -2.01225 0.00074 0.00000 0.00851 0.00877 -2.00348 D87 1.00961 0.00497 0.00000 0.02450 0.02475 1.03436 D88 0.04342 -0.00219 0.00000 -0.00666 -0.00670 0.03671 D89 3.06528 0.00204 0.00000 0.00933 0.00928 3.07455 D90 2.84077 -0.00377 0.00000 -0.01986 -0.01990 2.82086 D91 -0.42056 0.00046 0.00000 -0.00387 -0.00392 -0.42448 D92 -0.10130 0.00371 0.00000 0.01364 0.01365 -0.08766 D93 3.13902 -0.00026 0.00000 -0.00081 -0.00063 3.13839 Item Value Threshold Converged? Maximum Force 0.063026 0.000015 NO RMS Force 0.009645 0.000010 NO Maximum Displacement 0.146329 0.000060 NO RMS Displacement 0.033934 0.000040 NO Predicted change in Energy=-4.275447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352600 0.035424 0.597014 2 6 0 -0.573796 -0.906770 1.239542 3 6 0 0.760348 -1.059880 0.860476 4 6 0 1.271151 -0.267318 -0.149987 5 6 0 0.821959 1.197968 -0.087624 6 6 0 -0.641741 1.367902 0.323344 7 1 0 -2.407905 0.154723 0.891406 8 1 0 -0.981116 -1.530209 2.050385 9 1 0 1.387512 -1.801401 1.379518 10 1 0 2.323484 -0.390328 -0.451472 11 1 0 1.800081 1.730226 -0.064796 12 1 0 -0.715530 1.650553 -0.786742 13 1 0 0.377983 1.524443 -1.094390 14 1 0 -1.334078 2.091655 0.810270 15 6 0 -1.904339 0.523276 -2.381982 16 6 0 -1.393664 -0.540911 -1.498120 17 6 0 -0.029354 -0.791881 -1.824919 18 6 0 0.279037 0.194918 -2.922116 19 1 0 -2.065054 -1.265926 -1.012164 20 1 0 0.565257 -1.665588 -1.684267 21 8 0 -0.842888 1.005032 -3.174545 22 8 0 1.297388 0.471496 -3.533841 23 8 0 -2.969630 1.106631 -2.489446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380981 0.000000 3 C 2.394505 1.395376 0.000000 4 C 2.744765 2.396564 1.382067 0.000000 5 C 2.559091 2.852968 2.449605 1.533860 0.000000 6 C 1.534833 2.453195 2.854556 2.560692 1.529768 7 H 1.102074 2.147538 3.393235 3.846826 3.532546 8 H 2.168293 1.100933 2.160970 3.392527 3.907060 9 H 3.390348 2.160252 1.101178 2.169409 3.386528 10 H 3.846320 3.394182 2.147766 1.101557 2.215771 11 H 3.640019 3.780256 3.117990 2.068140 1.113796 12 H 2.220198 3.265856 3.498284 2.833830 1.748563 13 H 2.841292 3.501987 3.262886 2.213606 1.147727 14 H 2.067342 3.122956 3.784351 3.643359 2.500677 15 C 3.068686 4.114707 4.485585 3.961134 3.626567 16 C 2.173347 2.881116 3.236058 2.998926 3.149950 17 C 2.881176 3.114569 2.811903 2.184463 2.775325 18 C 3.882261 4.388671 4.014247 2.980378 3.055358 19 H 2.188735 2.724523 3.395899 3.587594 3.906455 20 H 3.431599 3.228298 2.623102 2.192593 3.288635 21 O 3.927417 4.817837 4.807871 3.903330 3.512551 22 O 4.927125 5.309061 4.684394 3.463669 3.553900 23 O 3.645340 4.868177 5.461546 5.034385 4.489236 6 7 8 9 10 6 C 0.000000 7 H 2.216717 0.000000 8 H 3.390707 2.493582 0.000000 9 H 3.908689 4.297658 2.476693 0.000000 10 H 3.533308 4.948377 4.298721 2.493932 0.000000 11 H 2.498884 4.593873 4.779067 3.837792 2.218156 12 H 1.147880 2.813862 4.270489 4.586007 3.676031 13 H 1.753372 3.685199 4.589952 4.266217 2.804400 14 H 1.113663 2.216166 3.844524 4.784034 4.596736 15 C 3.102634 3.332338 4.971420 5.512648 4.736668 16 C 2.743481 2.687457 3.706858 4.195781 3.864626 17 C 3.107204 3.732558 4.058197 3.646239 2.753806 18 C 3.571657 4.665214 5.412006 4.870120 3.259809 19 H 3.278178 2.399869 3.259444 4.234039 4.510023 20 H 3.832677 4.334434 4.044407 3.175111 2.497485 21 O 3.522408 4.438948 5.809169 5.795709 4.403188 22 O 4.409267 5.780342 6.354682 5.414359 3.361043 23 O 3.660480 3.556941 5.614016 6.512313 5.866112 11 12 13 14 15 11 H 0.000000 12 H 2.618368 0.000000 13 H 1.767702 1.142945 0.000000 14 H 3.274037 1.768507 2.623092 0.000000 15 C 4.533079 2.286659 2.805214 3.602150 0.000000 16 C 4.172827 2.401758 2.750894 3.501802 1.474617 17 C 3.578532 2.741193 2.462713 4.118411 2.357017 18 C 3.582599 2.769090 2.262301 4.486697 2.273037 19 H 4.981335 3.221472 3.709629 3.889594 2.259087 20 H 3.959675 3.666437 3.249511 4.893574 3.372957 21 O 4.145084 2.476796 2.467257 4.159419 1.409583 22 O 3.724429 3.603966 2.811569 5.331118 3.403016 23 O 5.386829 2.876806 3.650652 3.812273 1.219301 16 17 18 19 20 16 C 0.000000 17 C 1.425176 0.000000 18 C 2.316708 1.507554 0.000000 19 H 1.101165 2.242624 3.358086 0.000000 20 H 2.266478 1.066166 2.252926 2.744082 0.000000 21 O 2.345995 2.390026 1.406670 3.365535 3.366900 22 O 3.522909 2.505350 1.219730 4.547912 2.919600 23 O 2.486120 3.562466 3.401802 2.937626 4.563873 21 22 23 21 O 0.000000 22 O 2.234846 0.000000 23 O 2.236674 4.438648 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 1.415025 -1.414991 0.035859 2 6 0 2.465932 -0.767906 -0.583804 3 6 0 2.512592 0.626564 -0.565021 4 6 0 1.505801 1.328049 0.070904 5 6 0 1.060340 0.717378 1.405584 6 6 0 1.004088 -0.811228 1.385789 7 1 0 1.373539 -2.516140 0.018086 8 1 0 3.271242 -1.329809 -1.081594 9 1 0 3.355884 1.145197 -1.047174 10 1 0 1.540882 2.428980 0.083033 11 1 0 1.205064 1.574313 2.102188 12 1 0 -0.118829 -0.573757 1.402934 13 1 0 -0.077597 0.568340 1.418399 14 1 0 1.080688 -1.697041 2.056396 15 6 0 -1.622665 -1.081229 -0.243201 16 6 0 -0.388106 -0.747485 -0.977349 17 6 0 -0.259327 0.670670 -1.035467 18 6 0 -1.451606 1.185207 -0.269672 19 1 0 0.071605 -1.448083 -1.691766 20 1 0 0.258902 1.289301 -1.732205 21 8 0 -2.198421 0.109555 0.244099 22 8 0 -1.817669 2.303340 0.052072 23 8 0 -2.160639 -2.121829 0.095075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663855 0.8138644 0.6203677 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 467.4510193166 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) = 0.997799683205E-01 A.U. after 15 cycles Convg = 0.9747D-08 -V/T = 1.0021 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=2.72D-01 Max=4.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.63D-02 Max=4.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.35D-02 Max=2.05D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.05D-03 Max=5.97D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.91D-04 Max=7.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.23D-04 Max=1.48D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.39D-05 Max=2.64D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.98D-06 Max=5.25D-05 LinEq1: Iter= 8 NonCon= 66 RMS=7.88D-07 Max=1.13D-05 LinEq1: Iter= 9 NonCon= 23 RMS=2.45D-07 Max=3.26D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.22D-08 Max=4.26D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=4.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017509304 0.045826784 0.013085127 2 6 0.003232536 -0.012169873 0.005959465 3 6 -0.001252739 -0.010786085 0.008732661 4 6 -0.003354255 0.044843894 0.020488438 5 6 0.008215731 -0.030727210 -0.029616073 6 6 -0.027775921 -0.027420852 -0.018561657 7 1 -0.002852224 -0.003826607 -0.008146137 8 1 -0.002816434 -0.004763536 -0.004743399 9 1 -0.001155336 -0.005115441 -0.005264599 10 1 -0.003281036 -0.004335391 -0.009805533 11 1 -0.012338029 0.016448350 0.030481027 12 1 -0.071451424 0.013982613 0.010692137 13 1 0.067468782 -0.002148292 -0.028485711 14 1 0.029622669 0.012031218 0.018835343 15 6 0.002937955 0.012055994 0.009570673 16 6 0.018753613 -0.038128913 0.012954990 17 6 -0.029293261 0.024840666 -0.011059631 18 6 0.009522439 -0.002029628 0.012770400 19 1 -0.000582652 -0.000007568 -0.009923918 20 1 0.003400032 -0.019418116 -0.004243287 21 8 -0.001347444 -0.006541534 -0.005467457 22 8 -0.000946314 -0.001171286 -0.004214499 23 8 -0.002215992 -0.001439187 -0.004038360 ------------------------------------------------------------------- Cartesian Forces: Max 0.071451424 RMS 0.020035365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051517394 RMS 0.007563166 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09186 0.00193 0.00338 0.00513 0.00818 Eigenvalues --- 0.01077 0.01163 0.01186 0.01442 0.01593 Eigenvalues --- 0.01603 0.02244 0.02286 0.02366 0.02675 Eigenvalues --- 0.02819 0.03011 0.03216 0.03469 0.03949 Eigenvalues --- 0.04043 0.04171 0.04480 0.04773 0.04875 Eigenvalues --- 0.05149 0.05684 0.06423 0.06478 0.06675 Eigenvalues --- 0.08074 0.10745 0.11121 0.11352 0.11945 Eigenvalues --- 0.13698 0.14522 0.15673 0.17019 0.20091 Eigenvalues --- 0.21481 0.26203 0.28025 0.30029 0.32597 Eigenvalues --- 0.33440 0.34335 0.34520 0.35218 0.35483 Eigenvalues --- 0.36060 0.36454 0.37032 0.38273 0.39284 Eigenvalues --- 0.41273 0.41529 0.50467 0.55598 0.61743 Eigenvalues --- 0.66103 1.18114 1.19079 Eigenvectors required to have negative eigenvalues: R4 R11 R21 R5 D83 1 -0.56146 -0.55654 0.16237 -0.14165 -0.14158 D79 R1 R7 D84 A17 1 0.13726 0.12364 0.12285 -0.11886 0.11458 RFO step: Lambda0=1.560498006D-04 Lambda=-7.53131016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.03361070 RMS(Int)= 0.00146282 Iteration 2 RMS(Cart)= 0.00112940 RMS(Int)= 0.00065884 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00065884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 0.00804 0.00000 0.01122 0.01114 2.62082 R2 2.90041 -0.01085 0.00000 -0.03010 -0.03022 2.87020 R3 2.08262 0.00014 0.00000 0.00111 0.00111 2.08373 R4 4.10703 0.00566 0.00000 -0.00155 -0.00139 4.10564 R5 2.63688 -0.00838 0.00000 -0.00718 -0.00737 2.62951 R6 2.08046 0.00025 0.00000 -0.00047 -0.00047 2.07999 R7 2.61173 0.00867 0.00000 0.01086 0.01076 2.62249 R8 2.08093 0.00031 0.00000 -0.00051 -0.00051 2.08042 R9 2.89857 -0.01130 0.00000 -0.02961 -0.02963 2.86894 R10 2.08164 0.00003 0.00000 0.00114 0.00114 2.08278 R11 4.12804 0.00778 0.00000 0.00030 0.00036 4.12840 R12 2.89084 0.00988 0.00000 0.00006 -0.00106 2.88978 R13 2.10477 -0.00235 0.00000 -0.00300 -0.00300 2.10177 R14 2.16889 0.00663 0.00000 0.00068 0.00080 2.16969 R15 2.16918 0.00670 0.00000 0.00020 0.00030 2.16948 R16 2.10452 -0.00236 0.00000 -0.00296 -0.00296 2.10155 R17 2.15985 0.05152 0.00000 0.20970 0.21064 2.37049 R18 2.78662 0.00442 0.00000 0.00862 0.00855 2.79517 R19 2.66373 -0.00016 0.00000 0.00037 0.00048 2.66420 R20 2.30415 0.00160 0.00000 0.00045 0.00045 2.30459 R21 2.69319 -0.01349 0.00000 -0.01099 -0.01078 2.68241 R22 2.08090 -0.00402 0.00000 -0.00551 -0.00551 2.07539 R23 2.84886 -0.00736 0.00000 -0.01370 -0.01372 2.83515 R24 2.01476 0.01725 0.00000 0.02007 0.02007 2.03483 R25 2.65822 -0.00163 0.00000 0.00129 0.00142 2.65965 R26 2.30496 0.00106 0.00000 0.00042 0.00042 2.30538 A1 1.99773 0.00869 0.00000 0.02750 0.02798 2.02571 A2 2.08241 -0.00305 0.00000 -0.00846 -0.00926 2.07315 A3 1.85277 -0.01129 0.00000 -0.05201 -0.05250 1.80028 A4 1.97920 -0.00086 0.00000 0.00394 0.00367 1.98287 A5 1.63793 0.00391 0.00000 0.02121 0.02145 1.65938 A6 1.84224 0.00194 0.00000 0.00404 0.00381 1.84605 A7 2.08022 -0.00210 0.00000 -0.00514 -0.00562 2.07460 A8 2.11809 0.00023 0.00000 -0.00276 -0.00252 2.11557 A9 2.08482 0.00187 0.00000 0.00792 0.00815 2.09297 A10 2.08182 -0.00165 0.00000 -0.00587 -0.00637 2.07544 A11 2.08333 0.00161 0.00000 0.00831 0.00856 2.09189 A12 2.11798 0.00004 0.00000 -0.00242 -0.00217 2.11581 A13 1.99310 0.00818 0.00000 0.02720 0.02766 2.02076 A14 2.08190 -0.00325 0.00000 -0.00742 -0.00826 2.07364 A15 1.77506 -0.00767 0.00000 -0.03889 -0.03964 1.73542 A16 1.97966 -0.00048 0.00000 0.00354 0.00336 1.98302 A17 1.65713 0.00447 0.00000 0.02127 0.02151 1.67864 A18 1.90930 -0.00152 0.00000 -0.00953 -0.00956 1.89973 A19 1.97931 -0.00179 0.00000 0.00082 0.00056 1.97987 A20 1.77233 0.01749 0.00000 0.06085 0.05937 1.83170 A21 1.92768 -0.00278 0.00000 -0.01026 -0.01075 1.91693 A22 2.46813 -0.01934 0.00000 -0.08291 -0.08283 2.38531 A23 1.40395 0.01046 0.00000 0.04938 0.04967 1.45362 A24 1.79441 -0.00452 0.00000 -0.01068 -0.00817 1.78624 A25 1.97644 -0.00193 0.00000 -0.00003 -0.00033 1.97611 A26 1.93525 -0.00207 0.00000 -0.00950 -0.00999 1.92526 A27 1.77043 0.01729 0.00000 0.06126 0.05983 1.83026 A28 1.39901 0.01006 0.00000 0.04875 0.04903 1.44805 A29 2.47265 -0.01909 0.00000 -0.08233 -0.08222 2.39043 A30 1.79553 -0.00450 0.00000 -0.01161 -0.00917 1.78636 A31 1.74329 -0.01009 0.00000 -0.04873 -0.04904 1.69425 A32 1.73693 -0.01043 0.00000 -0.04939 -0.04966 1.68727 A33 1.89957 -0.00091 0.00000 0.00071 0.00049 1.90006 A34 2.34713 0.00227 0.00000 0.00310 0.00312 2.35025 A35 2.03179 -0.00094 0.00000 -0.00197 -0.00196 2.02983 A36 1.97467 -0.00540 0.00000 -0.02513 -0.02490 1.94977 A37 1.82313 0.00437 0.00000 0.01197 0.01143 1.83456 A38 1.32914 0.00401 0.00000 0.02761 0.02750 1.35664 A39 1.89775 -0.00338 0.00000 -0.01051 -0.01040 1.88735 A40 2.12765 -0.00114 0.00000 -0.00735 -0.00706 2.12059 A41 2.17599 0.00357 0.00000 0.01241 0.01189 2.18787 A42 1.93030 -0.00407 0.00000 -0.01394 -0.01416 1.91615 A43 1.85362 -0.00387 0.00000 -0.01368 -0.01343 1.84019 A44 1.33214 0.00645 0.00000 0.03280 0.03297 1.36511 A45 1.82084 0.00761 0.00000 0.01631 0.01633 1.83717 A46 2.27569 -0.00406 0.00000 -0.01369 -0.01387 2.26182 A47 2.11570 -0.00402 0.00000 -0.00789 -0.00781 2.10790 A48 1.92242 -0.00238 0.00000 -0.00682 -0.00693 1.91549 A49 2.32434 0.00352 0.00000 0.01002 0.01003 2.33436 A50 2.03231 -0.00084 0.00000 -0.00190 -0.00191 2.03040 A51 1.87849 -0.00059 0.00000 0.00189 0.00197 1.88047 D1 -0.71903 0.00596 0.00000 0.03077 0.03125 -0.68778 D2 2.41084 0.00573 0.00000 0.03294 0.03333 2.44417 D3 3.13647 -0.00044 0.00000 -0.00284 -0.00240 3.13407 D4 -0.01685 -0.00067 0.00000 -0.00067 -0.00032 -0.01717 D5 1.06182 0.00800 0.00000 0.03892 0.03829 1.10011 D6 -2.09149 0.00777 0.00000 0.04109 0.04037 -2.05113 D7 0.67341 -0.00544 0.00000 -0.02599 -0.02650 0.64692 D8 2.20892 0.00455 0.00000 0.02602 0.02552 2.23444 D9 -2.17718 0.00694 0.00000 0.03858 0.04000 -2.13717 D10 -3.13962 -0.00064 0.00000 -0.00029 -0.00062 -3.14024 D11 -1.60411 0.00935 0.00000 0.05172 0.05140 -1.55271 D12 0.29297 0.01174 0.00000 0.06429 0.06588 0.35886 D13 -1.24108 0.00322 0.00000 0.01523 0.01495 -1.22612 D14 0.29443 0.01321 0.00000 0.06725 0.06697 0.36140 D15 2.19151 0.01559 0.00000 0.07981 0.08145 2.27297 D16 -2.89820 -0.00575 0.00000 -0.02328 -0.02297 -2.92116 D17 -0.83712 -0.00991 0.00000 -0.04158 -0.04130 -0.87842 D18 1.30597 -0.00616 0.00000 -0.02611 -0.02564 1.28033 D19 -0.85889 0.00240 0.00000 0.00205 0.00205 -0.85684 D20 1.20218 -0.00176 0.00000 -0.01624 -0.01629 1.18590 D21 -2.93791 0.00199 0.00000 -0.00077 -0.00062 -2.93854 D22 1.15849 0.00323 0.00000 0.01429 0.01430 1.17279 D23 -3.06362 -0.00093 0.00000 -0.00401 -0.00404 -3.06766 D24 -0.92053 0.00282 0.00000 0.01146 0.01162 -0.90891 D25 -0.00178 -0.00011 0.00000 -0.00013 -0.00018 -0.00196 D26 3.12816 -0.00037 0.00000 0.00183 0.00174 3.12990 D27 -3.13188 0.00012 0.00000 -0.00219 -0.00216 -3.13404 D28 -0.00194 -0.00013 0.00000 -0.00023 -0.00024 -0.00218 D29 0.72349 -0.00556 0.00000 -0.03054 -0.03097 0.69252 D30 -3.13824 0.00045 0.00000 0.00293 0.00262 -3.13562 D31 -1.03808 -0.00925 0.00000 -0.04346 -0.04299 -1.08108 D32 -2.40622 -0.00531 0.00000 -0.03262 -0.03299 -2.43920 D33 0.01524 0.00070 0.00000 0.00085 0.00061 0.01585 D34 2.11540 -0.00900 0.00000 -0.04553 -0.04501 2.07039 D35 -0.68330 0.00472 0.00000 0.02496 0.02550 -0.65780 D36 2.16670 -0.00754 0.00000 -0.04030 -0.04171 2.12499 D37 -2.22235 -0.00547 0.00000 -0.02766 -0.02714 -2.24950 D38 3.13584 0.00050 0.00000 -0.00115 -0.00079 3.13505 D39 -0.29735 -0.01175 0.00000 -0.06641 -0.06800 -0.36535 D40 1.59678 -0.00969 0.00000 -0.05378 -0.05343 1.54335 D41 1.15270 0.00007 0.00000 -0.00229 -0.00212 1.15058 D42 -2.28049 -0.01219 0.00000 -0.06755 -0.06933 -2.34982 D43 -0.38635 -0.01012 0.00000 -0.05492 -0.05476 -0.44112 D44 1.00441 0.00519 0.00000 0.02514 0.02460 1.02902 D45 2.96988 0.01012 0.00000 0.03038 0.03008 2.99997 D46 -1.23634 0.00762 0.00000 0.03019 0.02984 -1.20650 D47 -1.01982 -0.00302 0.00000 -0.00129 -0.00159 -1.02141 D48 0.94565 0.00190 0.00000 0.00396 0.00389 0.94954 D49 3.02261 -0.00059 0.00000 0.00376 0.00365 3.02625 D50 -3.06134 -0.00403 0.00000 -0.01188 -0.01199 -3.07333 D51 -1.09587 0.00089 0.00000 -0.00663 -0.00651 -1.10238 D52 0.98109 -0.00160 0.00000 -0.00683 -0.00675 0.97434 D53 0.00697 0.00063 0.00000 0.00046 0.00042 0.00739 D54 -1.88871 -0.00117 0.00000 -0.00844 -0.00847 -1.89718 D55 2.67793 -0.00633 0.00000 -0.04995 -0.04743 2.63050 D56 -2.66606 0.00721 0.00000 0.05161 0.04901 -2.61705 D57 1.72144 0.00542 0.00000 0.04272 0.04011 1.76155 D58 0.00489 0.00025 0.00000 0.00120 0.00116 0.00605 D59 1.89627 0.00184 0.00000 0.00900 0.00901 1.90528 D60 0.00059 0.00005 0.00000 0.00011 0.00012 0.00071 D61 -1.71596 -0.00512 0.00000 -0.04141 -0.03884 -1.75480 D62 1.94614 0.00165 0.00000 0.01768 0.01738 1.96352 D63 -0.00059 -0.00004 0.00000 -0.00005 -0.00006 -0.00065 D64 -2.45749 0.01825 0.00000 0.07754 0.07649 -2.38100 D65 -1.94231 -0.00149 0.00000 -0.01704 -0.01674 -1.95905 D66 -0.00059 -0.00004 0.00000 -0.00005 -0.00006 -0.00065 D67 2.46021 -0.01815 0.00000 -0.07732 -0.07631 2.38390 D68 0.00079 0.00005 0.00000 0.00007 0.00007 0.00086 D69 1.93535 0.00227 0.00000 0.00479 0.00474 1.94009 D70 -0.08174 0.00216 0.00000 0.01130 0.01125 -0.07049 D71 -2.81755 0.00354 0.00000 0.02098 0.02099 -2.79655 D72 -1.09460 -0.00255 0.00000 -0.01681 -0.01685 -1.11145 D73 -3.11169 -0.00266 0.00000 -0.01030 -0.01034 -3.12204 D74 0.43569 -0.00128 0.00000 -0.00062 -0.00060 0.43509 D75 0.10337 -0.00319 0.00000 -0.01416 -0.01419 0.08918 D76 -3.12710 0.00088 0.00000 0.00336 0.00327 -3.12383 D77 -0.09980 0.00307 0.00000 0.01118 0.01125 -0.08855 D78 -2.08614 0.00537 0.00000 0.02468 0.02469 -2.06145 D79 1.45916 0.00693 0.00000 0.03907 0.03897 1.49813 D80 2.01314 -0.00255 0.00000 -0.01695 -0.01683 1.99631 D81 0.02680 -0.00024 0.00000 -0.00345 -0.00339 0.02341 D82 -2.71109 0.00132 0.00000 0.01095 0.01089 -2.70020 D83 -1.54815 -0.00540 0.00000 -0.03287 -0.03281 -1.58096 D84 2.74871 -0.00309 0.00000 -0.01937 -0.01938 2.72933 D85 0.01082 -0.00154 0.00000 -0.00497 -0.00509 0.00572 D86 -2.00348 0.00108 0.00000 0.00866 0.00889 -1.99459 D87 1.03436 0.00464 0.00000 0.02460 0.02482 1.05918 D88 0.03671 -0.00173 0.00000 -0.00557 -0.00560 0.03111 D89 3.07455 0.00183 0.00000 0.01036 0.01032 3.08487 D90 2.82086 -0.00347 0.00000 -0.02073 -0.02079 2.80008 D91 -0.42448 0.00009 0.00000 -0.00479 -0.00486 -0.42934 D92 -0.08766 0.00310 0.00000 0.01251 0.01251 -0.07514 D93 3.13839 -0.00011 0.00000 -0.00132 -0.00118 3.13721 Item Value Threshold Converged? Maximum Force 0.051517 0.000015 NO RMS Force 0.007563 0.000010 NO Maximum Displacement 0.150447 0.000060 NO RMS Displacement 0.033828 0.000040 NO Predicted change in Energy=-3.519806D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346062 0.065728 0.598793 2 6 0 -0.582906 -0.916047 1.212908 3 6 0 0.746698 -1.069481 0.832359 4 6 0 1.263761 -0.236928 -0.150177 5 6 0 0.819227 1.213372 -0.087831 6 6 0 -0.643061 1.384105 0.325743 7 1 0 -2.401523 0.181364 0.896279 8 1 0 -1.008048 -1.562701 1.995598 9 1 0 1.370486 -1.836306 1.316991 10 1 0 2.315503 -0.363725 -0.454343 11 1 0 1.760504 1.798108 0.007530 12 1 0 -0.772299 1.684138 -0.774833 13 1 0 0.427156 1.545098 -1.114714 14 1 0 -1.254464 2.148240 0.853982 15 6 0 -1.897341 0.500968 -2.366440 16 6 0 -1.384169 -0.565854 -1.479643 17 6 0 -0.026891 -0.806973 -1.818106 18 6 0 0.285466 0.167006 -2.915687 19 1 0 -2.058638 -1.289946 -1.003265 20 1 0 0.566073 -1.695887 -1.685092 21 8 0 -0.840654 0.971162 -3.172646 22 8 0 1.297620 0.437544 -3.540698 23 8 0 -2.963932 1.081048 -2.481166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386876 0.000000 3 C 2.392257 1.391476 0.000000 4 C 2.731984 2.393613 1.387760 0.000000 5 C 2.544999 2.862223 2.462403 1.518179 0.000000 6 C 1.518844 2.466045 2.864991 2.547590 1.529208 7 H 1.102663 2.147540 3.388213 3.834624 3.522320 8 H 2.171888 1.100686 2.162295 3.394575 3.922523 9 H 3.393107 2.161817 1.100909 2.173013 3.402638 10 H 3.834134 3.389036 2.148219 1.102159 2.204633 11 H 3.605758 3.783007 3.151383 2.100713 1.112211 12 H 2.198933 3.278406 3.531690 2.868141 1.796260 13 H 2.875578 3.534868 3.275550 2.192226 1.148152 14 H 2.100088 3.157479 3.789307 3.610931 2.461948 15 C 3.047285 4.067850 4.437293 3.930506 3.616534 16 C 2.172612 2.830987 3.184272 2.981141 3.155588 17 C 2.888464 3.083521 2.773503 2.184656 2.791337 18 C 3.876043 4.355729 3.973599 2.961126 3.062116 19 H 2.216349 2.688681 3.359766 3.588166 3.922592 20 H 3.460589 3.213520 2.600495 2.229640 3.328531 21 O 3.911394 4.781326 4.766968 3.875999 3.511404 22 O 4.925717 5.288228 4.658140 3.457122 3.571143 23 O 3.624158 4.827406 5.419686 5.004394 4.478600 6 7 8 9 10 6 C 0.000000 7 H 2.205513 0.000000 8 H 3.406654 2.488380 0.000000 9 H 3.925301 4.298376 2.488532 0.000000 10 H 3.523711 4.936763 4.299505 2.489815 0.000000 11 H 2.459630 4.552604 4.786682 3.882753 2.279226 12 H 1.148037 2.775845 4.274673 4.621773 3.719002 13 H 1.801721 3.728980 4.625178 4.270475 2.765058 14 H 1.112095 2.277309 3.890384 4.793887 4.557011 15 C 3.098548 3.316878 4.906826 5.450615 4.706576 16 C 2.758804 2.690418 3.634896 4.125935 3.844433 17 C 3.126752 3.739462 4.009755 3.583438 2.746475 18 C 3.584739 4.663818 5.365238 4.806880 3.234337 19 H 3.304643 2.427054 3.189249 4.176241 4.504698 20 H 3.871926 4.358230 4.005381 3.111158 2.519902 21 O 3.528214 4.429023 5.758405 5.738281 4.374062 22 O 4.428497 5.782392 6.321998 5.364033 3.347193 23 O 3.654726 3.540179 5.554845 6.459422 5.836764 11 12 13 14 15 11 H 0.000000 12 H 2.653333 0.000000 13 H 1.761040 1.254410 0.000000 14 H 3.151049 1.760941 2.658457 0.000000 15 C 4.549520 2.280093 2.839069 3.673951 0.000000 16 C 4.205825 2.435899 2.805386 3.581750 1.479143 17 C 3.648859 2.801730 2.496629 4.168966 2.347331 18 C 3.658063 2.829101 2.272161 4.528474 2.275489 19 H 5.014342 3.248388 3.772144 3.989635 2.256465 20 H 4.061975 3.747583 3.293724 4.953642 3.370284 21 O 4.190869 2.502502 2.484317 4.215506 1.409836 22 O 3.828226 3.672679 2.805313 5.362167 3.404509 23 O 5.387771 2.842278 3.685378 3.896715 1.219537 16 17 18 19 20 16 C 0.000000 17 C 1.419472 0.000000 18 C 2.320988 1.500295 0.000000 19 H 1.098250 2.241701 3.357810 0.000000 20 H 2.263322 1.076785 2.250217 2.742039 0.000000 21 O 2.350337 2.378813 1.407424 3.361890 3.362268 22 O 3.527994 2.504091 1.219953 4.548324 2.920610 23 O 2.492185 3.553939 3.403361 2.936897 4.561363 21 22 23 21 O 0.000000 22 O 2.234374 0.000000 23 O 2.235739 4.438190 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 1.421983 -1.401376 0.051629 2 6 0 2.439996 -0.742425 -0.621317 3 6 0 2.471441 0.648469 -0.596188 4 6 0 1.482206 1.329531 0.099114 5 6 0 1.060642 0.713190 1.420959 6 6 0 1.020946 -0.815270 1.394215 7 1 0 1.394279 -2.503365 0.024819 8 1 0 3.220408 -1.299520 -1.161790 9 1 0 3.278452 1.187905 -1.115556 10 1 0 1.505508 2.431355 0.113133 11 1 0 1.249155 1.504428 2.179521 12 1 0 -0.113887 -0.645821 1.432045 13 1 0 -0.082178 0.607982 1.454816 14 1 0 1.161948 -1.644876 2.121282 15 6 0 -1.595154 -1.091553 -0.243065 16 6 0 -0.367035 -0.740228 -0.988824 17 6 0 -0.267152 0.675002 -1.034050 18 6 0 -1.452593 1.179358 -0.265129 19 1 0 0.082066 -1.432496 -1.713550 20 1 0 0.234648 1.305069 -1.748668 21 8 0 -2.188111 0.091919 0.242150 22 8 0 -1.838272 2.290968 0.057148 23 8 0 -2.126377 -2.137744 0.089438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580711 0.8198483 0.6269077 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 467.6634586075 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) = 0.644701935611E-01 A.U. after 15 cycles Convg = 0.8201D-08 -V/T = 1.0014 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=2.70D-01 Max=4.72D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.53D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.28D-02 Max=1.91D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.86D-03 Max=5.85D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.57D-04 Max=7.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.13D-04 Max=1.21D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.21D-05 Max=2.48D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.61D-06 Max=4.25D-05 LinEq1: Iter= 8 NonCon= 65 RMS=6.21D-07 Max=8.87D-06 LinEq1: Iter= 9 NonCon= 19 RMS=1.37D-07 Max=2.33D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.94D-08 Max=4.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=4.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012702912 0.034588390 0.014193767 2 6 0.000024092 -0.006854265 0.005409984 3 6 0.001949678 -0.006435298 0.005974050 4 6 -0.000145185 0.033147817 0.019550019 5 6 0.000610226 -0.020292151 -0.029513607 6 6 -0.019139396 -0.018915605 -0.022988773 7 1 -0.002830026 -0.003299815 -0.007922532 8 1 -0.002621522 -0.004208149 -0.004797478 9 1 -0.001272610 -0.004530184 -0.005305331 10 1 -0.002991873 -0.003802017 -0.009388614 11 1 -0.011023732 0.010831736 0.027344173 12 1 -0.059882237 0.011415181 0.011868353 13 1 0.057732170 -0.002345743 -0.021472095 14 1 0.025865201 0.006956789 0.017147891 15 6 0.002427546 0.009803823 0.008016149 16 6 0.012154207 -0.028233058 0.011518043 17 6 -0.015886841 0.013885768 -0.005368592 18 6 0.007304689 0.000132042 0.009444436 19 1 -0.000932137 -0.001118331 -0.008481701 20 1 0.000007315 -0.012825771 -0.004387129 21 8 -0.001580430 -0.005039004 -0.004539491 22 8 -0.001016193 -0.001294144 -0.003250657 23 8 -0.001455854 -0.001568009 -0.003050866 ------------------------------------------------------------------- Cartesian Forces: Max 0.059882237 RMS 0.016094232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042935161 RMS 0.006062502 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.08959 0.00179 0.00365 0.00532 0.00813 Eigenvalues --- 0.01095 0.01172 0.01188 0.01635 0.01642 Eigenvalues --- 0.01715 0.02277 0.02334 0.02392 0.02743 Eigenvalues --- 0.02888 0.03026 0.03309 0.03444 0.03516 Eigenvalues --- 0.03926 0.04236 0.04524 0.04852 0.04936 Eigenvalues --- 0.05160 0.05539 0.06490 0.06528 0.06771 Eigenvalues --- 0.08113 0.10825 0.11104 0.11334 0.11940 Eigenvalues --- 0.13815 0.14400 0.15737 0.17031 0.20677 Eigenvalues --- 0.21953 0.26193 0.29654 0.30049 0.33170 Eigenvalues --- 0.33818 0.34649 0.34675 0.35377 0.35460 Eigenvalues --- 0.36131 0.37013 0.37411 0.38602 0.39528 Eigenvalues --- 0.40080 0.41735 0.50561 0.54366 0.61560 Eigenvalues --- 0.66369 1.17980 1.18931 Eigenvectors required to have negative eigenvalues: R4 R11 R21 R5 D83 1 -0.56413 -0.55805 0.16124 -0.13964 -0.13565 D79 R1 R7 D84 D82 1 0.13147 0.12806 0.12705 -0.12245 0.11469 RFO step: Lambda0=1.067805324D-04 Lambda=-6.17844311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03208566 RMS(Int)= 0.00210234 Iteration 2 RMS(Cart)= 0.00142585 RMS(Int)= 0.00062402 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00062401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62082 0.00468 0.00000 0.00750 0.00742 2.62823 R2 2.87020 -0.00687 0.00000 -0.02057 -0.02063 2.84957 R3 2.08373 0.00023 0.00000 0.00088 0.00088 2.08461 R4 4.10564 0.00386 0.00000 -0.00287 -0.00274 4.10290 R5 2.62951 -0.00396 0.00000 -0.00318 -0.00339 2.62612 R6 2.07999 0.00007 0.00000 -0.00055 -0.00055 2.07944 R7 2.62249 0.00496 0.00000 0.00706 0.00695 2.62943 R8 2.08042 0.00010 0.00000 -0.00063 -0.00063 2.07978 R9 2.86894 -0.00706 0.00000 -0.02005 -0.02005 2.84889 R10 2.08278 0.00017 0.00000 0.00096 0.00096 2.08374 R11 4.12840 0.00498 0.00000 -0.00320 -0.00315 4.12525 R12 2.88978 0.00545 0.00000 -0.00417 -0.00496 2.88483 R13 2.10177 -0.00129 0.00000 -0.00120 -0.00120 2.10057 R14 2.16969 0.00372 0.00000 -0.00286 -0.00281 2.16688 R15 2.16948 0.00371 0.00000 -0.00328 -0.00324 2.16624 R16 2.10155 -0.00129 0.00000 -0.00116 -0.00116 2.10039 R17 2.37049 0.04294 0.00000 0.22552 0.22624 2.59673 R18 2.79517 0.00284 0.00000 0.00600 0.00595 2.80112 R19 2.66420 0.00002 0.00000 0.00017 0.00027 2.66447 R20 2.30459 0.00081 0.00000 0.00031 0.00031 2.30490 R21 2.68241 -0.00750 0.00000 -0.00499 -0.00484 2.67757 R22 2.07539 -0.00237 0.00000 -0.00358 -0.00358 2.07181 R23 2.83515 -0.00448 0.00000 -0.00928 -0.00930 2.82585 R24 2.03483 0.01005 0.00000 0.01274 0.01274 2.04756 R25 2.65965 -0.00063 0.00000 0.00138 0.00149 2.66113 R26 2.30538 0.00054 0.00000 0.00019 0.00019 2.30557 A1 2.02571 0.00653 0.00000 0.02300 0.02331 2.04902 A2 2.07315 -0.00234 0.00000 -0.00624 -0.00695 2.06620 A3 1.80028 -0.00953 0.00000 -0.04856 -0.04885 1.75143 A4 1.98287 -0.00024 0.00000 0.00514 0.00490 1.98777 A5 1.65938 0.00333 0.00000 0.01776 0.01792 1.67730 A6 1.84605 0.00121 0.00000 0.00203 0.00187 1.84792 A7 2.07460 -0.00147 0.00000 -0.00336 -0.00373 2.07087 A8 2.11557 -0.00003 0.00000 -0.00273 -0.00255 2.11302 A9 2.09297 0.00150 0.00000 0.00614 0.00632 2.09929 A10 2.07544 -0.00131 0.00000 -0.00423 -0.00464 2.07080 A11 2.09189 0.00140 0.00000 0.00666 0.00685 2.09874 A12 2.11581 -0.00010 0.00000 -0.00237 -0.00217 2.11363 A13 2.02076 0.00625 0.00000 0.02310 0.02341 2.04417 A14 2.07364 -0.00238 0.00000 -0.00487 -0.00564 2.06800 A15 1.73542 -0.00691 0.00000 -0.03762 -0.03810 1.69732 A16 1.98302 -0.00004 0.00000 0.00451 0.00433 1.98735 A17 1.67864 0.00360 0.00000 0.01752 0.01770 1.69634 A18 1.89973 -0.00141 0.00000 -0.01001 -0.01001 1.88973 A19 1.97987 -0.00099 0.00000 0.00159 0.00135 1.98121 A20 1.83170 0.01265 0.00000 0.04752 0.04587 1.87757 A21 1.91693 -0.00218 0.00000 -0.00928 -0.00983 1.90709 A22 2.38531 -0.01556 0.00000 -0.07626 -0.07632 2.30898 A23 1.45362 0.00902 0.00000 0.05321 0.05348 1.50710 A24 1.78624 -0.00231 0.00000 -0.00349 -0.00114 1.78510 A25 1.97611 -0.00114 0.00000 0.00095 0.00069 1.97680 A26 1.92526 -0.00177 0.00000 -0.00915 -0.00970 1.91556 A27 1.83026 0.01261 0.00000 0.04822 0.04661 1.87687 A28 1.44805 0.00879 0.00000 0.05308 0.05337 1.50142 A29 2.39043 -0.01541 0.00000 -0.07612 -0.07617 2.31426 A30 1.78636 -0.00240 0.00000 -0.00461 -0.00228 1.78408 A31 1.69425 -0.00882 0.00000 -0.05323 -0.05351 1.64074 A32 1.68727 -0.00900 0.00000 -0.05307 -0.05334 1.63393 A33 1.90006 -0.00048 0.00000 0.00103 0.00087 1.90093 A34 2.35025 0.00136 0.00000 0.00179 0.00180 2.35205 A35 2.02983 -0.00062 0.00000 -0.00144 -0.00144 2.02839 A36 1.94977 -0.00440 0.00000 -0.02447 -0.02429 1.92548 A37 1.83456 0.00289 0.00000 0.00974 0.00930 1.84386 A38 1.35664 0.00375 0.00000 0.02843 0.02837 1.38501 A39 1.88735 -0.00237 0.00000 -0.00799 -0.00790 1.87945 A40 2.12059 -0.00095 0.00000 -0.00645 -0.00619 2.11440 A41 2.18787 0.00248 0.00000 0.00836 0.00788 2.19575 A42 1.91615 -0.00300 0.00000 -0.01091 -0.01109 1.90506 A43 1.84019 -0.00283 0.00000 -0.01269 -0.01252 1.82767 A44 1.36511 0.00543 0.00000 0.03238 0.03254 1.39765 A45 1.83717 0.00498 0.00000 0.01143 0.01145 1.84862 A46 2.26182 -0.00306 0.00000 -0.01314 -0.01332 2.24850 A47 2.10790 -0.00248 0.00000 -0.00456 -0.00450 2.10340 A48 1.91549 -0.00173 0.00000 -0.00487 -0.00497 1.91052 A49 2.33436 0.00249 0.00000 0.00739 0.00740 2.34176 A50 2.03040 -0.00055 0.00000 -0.00148 -0.00148 2.02892 A51 1.88047 -0.00015 0.00000 0.00162 0.00169 1.88216 D1 -0.68778 0.00549 0.00000 0.03045 0.03086 -0.65692 D2 2.44417 0.00561 0.00000 0.03713 0.03744 2.48161 D3 3.13407 -0.00032 0.00000 -0.00396 -0.00357 3.13050 D4 -0.01717 -0.00020 0.00000 0.00272 0.00301 -0.01416 D5 1.10011 0.00637 0.00000 0.03231 0.03188 1.13199 D6 -2.05113 0.00650 0.00000 0.03900 0.03845 -2.01267 D7 0.64692 -0.00495 0.00000 -0.02624 -0.02670 0.62022 D8 2.23444 0.00398 0.00000 0.03127 0.03084 2.26528 D9 -2.13717 0.00665 0.00000 0.04569 0.04694 -2.09024 D10 -3.14024 -0.00043 0.00000 0.00151 0.00121 -3.13903 D11 -1.55271 0.00850 0.00000 0.05902 0.05875 -1.49396 D12 0.35886 0.01116 0.00000 0.07345 0.07485 0.43370 D13 -1.22612 0.00251 0.00000 0.01388 0.01364 -1.21249 D14 0.36140 0.01144 0.00000 0.07139 0.07118 0.43258 D15 2.27297 0.01410 0.00000 0.08582 0.08728 2.36025 D16 -2.92116 -0.00431 0.00000 -0.01830 -0.01809 -2.93925 D17 -0.87842 -0.00767 0.00000 -0.03450 -0.03429 -0.91272 D18 1.28033 -0.00466 0.00000 -0.02151 -0.02112 1.25921 D19 -0.85684 0.00144 0.00000 0.00044 0.00048 -0.85636 D20 1.18590 -0.00192 0.00000 -0.01576 -0.01573 1.17017 D21 -2.93854 0.00109 0.00000 -0.00276 -0.00256 -2.94109 D22 1.17279 0.00267 0.00000 0.01278 0.01276 1.18554 D23 -3.06766 -0.00069 0.00000 -0.00342 -0.00345 -3.07111 D24 -0.90891 0.00232 0.00000 0.00958 0.00972 -0.89919 D25 -0.00196 -0.00008 0.00000 -0.00007 -0.00009 -0.00206 D26 3.12990 0.00002 0.00000 0.00648 0.00641 3.13630 D27 -3.13404 -0.00020 0.00000 -0.00661 -0.00657 -3.14061 D28 -0.00218 -0.00009 0.00000 -0.00007 -0.00007 -0.00225 D29 0.69252 -0.00524 0.00000 -0.03043 -0.03082 0.66170 D30 -3.13562 0.00038 0.00000 0.00452 0.00425 -3.13137 D31 -1.08108 -0.00740 0.00000 -0.03683 -0.03649 -1.11757 D32 -2.43920 -0.00535 0.00000 -0.03712 -0.03742 -2.47663 D33 0.01585 0.00026 0.00000 -0.00217 -0.00236 0.01349 D34 2.07039 -0.00751 0.00000 -0.04352 -0.04310 2.02729 D35 -0.65780 0.00451 0.00000 0.02605 0.02652 -0.63128 D36 2.12499 -0.00705 0.00000 -0.04653 -0.04777 2.07722 D37 -2.24950 -0.00455 0.00000 -0.03168 -0.03124 -2.28073 D38 3.13505 0.00027 0.00000 -0.00291 -0.00259 3.13245 D39 -0.36535 -0.01129 0.00000 -0.07550 -0.07688 -0.44223 D40 1.54335 -0.00879 0.00000 -0.06065 -0.06035 1.48300 D41 1.15058 -0.00001 0.00000 -0.00216 -0.00200 1.14858 D42 -2.34982 -0.01157 0.00000 -0.07474 -0.07629 -2.42610 D43 -0.44112 -0.00907 0.00000 -0.05989 -0.05976 -0.50087 D44 1.02902 0.00405 0.00000 0.01971 0.01929 1.04830 D45 2.99997 0.00702 0.00000 0.02154 0.02130 3.02126 D46 -1.20650 0.00576 0.00000 0.02436 0.02406 -1.18244 D47 -1.02141 -0.00186 0.00000 -0.00062 -0.00090 -1.02231 D48 0.94954 0.00111 0.00000 0.00121 0.00111 0.95065 D49 3.02625 -0.00014 0.00000 0.00402 0.00388 3.03013 D50 -3.07333 -0.00298 0.00000 -0.01031 -0.01037 -3.08370 D51 -1.10238 -0.00001 0.00000 -0.00848 -0.00836 -1.11074 D52 0.97434 -0.00126 0.00000 -0.00567 -0.00560 0.96874 D53 0.00739 0.00033 0.00000 -0.00014 -0.00016 0.00724 D54 -1.89718 -0.00134 0.00000 -0.01204 -0.01212 -1.90930 D55 2.63050 -0.00605 0.00000 -0.05620 -0.05368 2.57682 D56 -2.61705 0.00657 0.00000 0.05674 0.05418 -2.56287 D57 1.76155 0.00490 0.00000 0.04485 0.04222 1.80378 D58 0.00605 0.00019 0.00000 0.00068 0.00066 0.00671 D59 1.90528 0.00171 0.00000 0.01201 0.01208 1.91737 D60 0.00071 0.00003 0.00000 0.00011 0.00012 0.00083 D61 -1.75480 -0.00467 0.00000 -0.04405 -0.04144 -1.79624 D62 1.96352 0.00196 0.00000 0.01962 0.01945 1.98297 D63 -0.00065 -0.00002 0.00000 -0.00004 -0.00004 -0.00069 D64 -2.38100 0.01432 0.00000 0.06805 0.06690 -2.31411 D65 -1.95905 -0.00185 0.00000 -0.01944 -0.01926 -1.97831 D66 -0.00065 -0.00002 0.00000 -0.00004 -0.00004 -0.00069 D67 2.38390 -0.01429 0.00000 -0.06832 -0.06719 2.31671 D68 0.00086 0.00003 0.00000 0.00006 0.00006 0.00092 D69 1.94009 0.00155 0.00000 0.00411 0.00407 1.94416 D70 -0.07049 0.00188 0.00000 0.01053 0.01049 -0.06000 D71 -2.79655 0.00316 0.00000 0.02196 0.02198 -2.77457 D72 -1.11145 -0.00242 0.00000 -0.01634 -0.01638 -1.12783 D73 -3.12204 -0.00209 0.00000 -0.00992 -0.00996 -3.13199 D74 0.43509 -0.00081 0.00000 0.00151 0.00154 0.43662 D75 0.08918 -0.00263 0.00000 -0.01281 -0.01283 0.07635 D76 -3.12383 0.00063 0.00000 0.00357 0.00351 -3.12031 D77 -0.08855 0.00233 0.00000 0.00979 0.00985 -0.07870 D78 -2.06145 0.00442 0.00000 0.02355 0.02354 -2.03791 D79 1.49813 0.00603 0.00000 0.03953 0.03940 1.53753 D80 1.99631 -0.00243 0.00000 -0.01747 -0.01736 1.97894 D81 0.02341 -0.00035 0.00000 -0.00371 -0.00367 0.01974 D82 -2.70020 0.00127 0.00000 0.01226 0.01218 -2.68801 D83 -1.58096 -0.00487 0.00000 -0.03413 -0.03404 -1.61499 D84 2.72933 -0.00278 0.00000 -0.02037 -0.02035 2.70898 D85 0.00572 -0.00117 0.00000 -0.00439 -0.00449 0.00124 D86 -1.99459 0.00113 0.00000 0.00849 0.00866 -1.98592 D87 1.05918 0.00407 0.00000 0.02393 0.02410 1.08328 D88 0.03111 -0.00129 0.00000 -0.00433 -0.00435 0.02676 D89 3.08487 0.00165 0.00000 0.01110 0.01108 3.09596 D90 2.80008 -0.00312 0.00000 -0.02158 -0.02165 2.77843 D91 -0.42934 -0.00018 0.00000 -0.00614 -0.00622 -0.43556 D92 -0.07514 0.00246 0.00000 0.01082 0.01083 -0.06431 D93 3.13721 -0.00009 0.00000 -0.00216 -0.00206 3.13515 Item Value Threshold Converged? Maximum Force 0.042935 0.000015 NO RMS Force 0.006063 0.000010 NO Maximum Displacement 0.150661 0.000060 NO RMS Displacement 0.032394 0.000040 NO Predicted change in Energy=-2.917147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341668 0.093799 0.599423 2 6 0 -0.592552 -0.920266 1.186639 3 6 0 0.734766 -1.074612 0.805029 4 6 0 1.258994 -0.209820 -0.150697 5 6 0 0.815691 1.229890 -0.091744 6 6 0 -0.643374 1.401440 0.323180 7 1 0 -2.397789 0.205607 0.897751 8 1 0 -1.034361 -1.588695 1.940877 9 1 0 1.353103 -1.865247 1.256492 10 1 0 2.309624 -0.340882 -0.458713 11 1 0 1.720234 1.852904 0.079304 12 1 0 -0.831442 1.719395 -0.761991 13 1 0 0.481905 1.566099 -1.135959 14 1 0 -1.174738 2.192306 0.895516 15 6 0 -1.891101 0.479247 -2.349486 16 6 0 -1.375619 -0.589526 -1.461123 17 6 0 -0.021930 -0.822553 -1.808775 18 6 0 0.291273 0.142282 -2.907477 19 1 0 -2.052501 -1.315664 -0.995779 20 1 0 0.566010 -1.724105 -1.684051 21 8 0 -0.839438 0.940304 -3.167695 22 8 0 1.297164 0.407472 -3.544964 23 8 0 -2.959743 1.054658 -2.470216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390801 0.000000 3 C 2.391450 1.389684 0.000000 4 C 2.723657 2.391950 1.391435 0.000000 5 C 2.534288 2.870642 2.474163 1.507567 0.000000 6 C 1.507929 2.477593 2.874418 2.537660 1.526585 7 H 1.103129 2.147074 3.385330 3.826733 3.514927 8 H 2.173643 1.100394 2.164311 3.396389 3.936835 9 H 3.395790 2.164126 1.100574 2.174735 3.418541 10 H 3.826295 3.386074 2.148391 1.102667 2.198597 11 H 3.569344 3.776989 3.173039 2.126140 1.111576 12 H 2.180904 3.289687 3.565815 2.909549 1.844423 13 H 2.916271 3.568044 3.287055 2.174511 1.146662 14 H 2.125857 3.179906 3.785121 3.576006 2.421308 15 C 3.024320 4.018588 4.388692 3.902895 3.603830 16 C 2.171160 2.780868 3.134402 2.966914 3.160271 17 C 2.894966 3.050847 2.732782 2.182987 2.803985 18 C 3.868745 4.321104 3.931948 2.942838 3.063700 19 H 2.244224 2.655323 3.327142 3.592083 3.940007 20 H 3.486870 3.198326 2.577953 2.263728 3.365096 21 O 3.893582 4.741614 4.724462 3.850776 3.504966 22 O 4.923187 5.265167 4.629828 3.450153 3.582306 23 O 3.600569 4.782939 5.376841 4.977631 4.465617 6 7 8 9 10 6 C 0.000000 7 H 2.199573 0.000000 8 H 3.422094 2.483257 0.000000 9 H 3.940588 4.299572 2.498970 0.000000 10 H 3.516709 4.929339 4.300850 2.486071 0.000000 11 H 2.418664 4.510162 4.785171 3.917295 2.334425 12 H 1.146325 2.738566 4.276697 4.657914 3.768690 13 H 1.849987 3.778830 4.660334 4.272814 2.726866 14 H 1.111479 2.332988 3.925360 4.794165 4.515723 15 C 3.090373 3.297903 4.839174 5.387447 4.679073 16 C 2.771979 2.690977 3.562078 4.056947 3.827227 17 C 3.142860 3.745278 3.958773 3.517639 2.736936 18 C 3.591126 4.659917 5.316025 4.743025 3.209927 19 H 3.332859 2.453354 3.120113 4.119818 4.501864 20 H 3.906484 4.378767 3.964799 3.047332 2.540659 21 O 3.526655 4.415438 5.703625 5.679065 4.347024 22 O 4.440292 5.781967 6.286107 5.312472 3.333175 23 O 3.645392 3.518506 5.491098 6.404282 5.810328 11 12 13 14 15 11 H 0.000000 12 H 2.690103 0.000000 13 H 1.758573 1.374130 0.000000 14 H 3.026923 1.757505 2.695086 0.000000 15 C 4.563737 2.276178 2.878377 3.738687 0.000000 16 C 4.233519 2.473061 2.864061 3.651395 1.482290 17 C 3.709184 2.865758 2.532230 4.210882 2.341122 18 C 3.726797 2.889790 2.280761 4.562295 2.277643 19 H 5.042734 3.279821 3.840238 4.080848 2.253947 20 H 4.151704 3.828937 3.336604 5.002264 3.366743 21 O 4.234119 2.528727 2.503102 4.264928 1.409977 22 O 3.924739 3.741263 2.794704 5.386445 3.405782 23 O 5.388825 2.808838 3.726493 3.976007 1.219700 16 17 18 19 20 16 C 0.000000 17 C 1.416912 0.000000 18 C 2.325083 1.495375 0.000000 19 H 1.096354 2.242174 3.357599 0.000000 20 H 2.259843 1.083524 2.248477 2.738091 0.000000 21 O 2.353775 2.371212 1.408211 3.358293 3.357909 22 O 3.532728 2.503462 1.220054 4.548384 2.922534 23 O 2.496209 3.548545 3.404810 2.935214 4.557468 21 22 23 21 O 0.000000 22 O 2.234124 0.000000 23 O 2.235005 4.437926 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 1.426585 -1.390581 0.065467 2 6 0 2.411442 -0.721568 -0.653424 3 6 0 2.430432 0.667668 -0.623688 4 6 0 1.461819 1.332259 0.122100 5 6 0 1.058098 0.709993 1.434561 6 6 0 1.032496 -0.816046 1.402798 7 1 0 1.409142 -2.493008 0.030186 8 1 0 3.165295 -1.274487 -1.233814 9 1 0 3.201089 1.223623 -1.178904 10 1 0 1.473408 2.434779 0.135922 11 1 0 1.299965 1.437484 2.239457 12 1 0 -0.108165 -0.718640 1.461668 13 1 0 -0.085841 0.654991 1.491243 14 1 0 1.242800 -1.588193 2.174125 15 6 0 -1.568039 -1.100788 -0.242361 16 6 0 -0.347753 -0.734035 -0.999711 17 6 0 -0.271332 0.680398 -1.034056 18 6 0 -1.451804 1.173818 -0.259995 19 1 0 0.089311 -1.418101 -1.736610 20 1 0 0.212190 1.317080 -1.765402 21 8 0 -2.176118 0.075476 0.242074 22 8 0 -1.855321 2.279139 0.062450 23 8 0 -2.092418 -2.152394 0.084475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2498464 0.8268556 0.6338199 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 467.9422762790 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) = 0.352566649981E-01 A.U. after 15 cycles Convg = 0.4477D-08 -V/T = 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.68D-01 Max=4.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.45D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.21D-02 Max=1.77D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.67D-03 Max=5.69D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.24D-04 Max=7.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.05D-04 Max=1.10D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.00D-05 Max=2.32D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.24D-06 Max=3.02D-05 LinEq1: Iter= 8 NonCon= 65 RMS=5.35D-07 Max=8.10D-06 LinEq1: Iter= 9 NonCon= 15 RMS=1.18D-07 Max=2.24D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.99D-08 Max=2.72D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.57D-09 Max=4.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008691465 0.025480885 0.014164597 2 6 -0.000984809 -0.003072045 0.005370018 3 6 0.003273143 -0.003077772 0.004944872 4 6 0.002191133 0.023877336 0.017713671 5 6 -0.003724564 -0.012798225 -0.028262467 6 6 -0.013317110 -0.012532062 -0.024666078 7 1 -0.002687065 -0.002700031 -0.007696499 8 1 -0.002319767 -0.003709172 -0.004653529 9 1 -0.001372044 -0.003979835 -0.005085914 10 1 -0.002794461 -0.003195370 -0.008878097 11 1 -0.009640991 0.006339492 0.023972244 12 1 -0.050005472 0.009571179 0.012013825 13 1 0.049124514 -0.002130959 -0.016172646 14 1 0.022120819 0.002964350 0.015266037 15 6 0.002046991 0.007640528 0.006433203 16 6 0.008137227 -0.020514376 0.010020834 17 6 -0.007853043 0.007299926 -0.001560492 18 6 0.005169718 0.001305157 0.006957965 19 1 -0.000959063 -0.001696543 -0.007261400 20 1 -0.001703221 -0.008535588 -0.004244960 21 8 -0.001483056 -0.003855569 -0.003628458 22 8 -0.000927227 -0.001258010 -0.002487794 23 8 -0.000983114 -0.001423295 -0.002258931 ------------------------------------------------------------------- Cartesian Forces: Max 0.050005472 RMS 0.013193077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035701489 RMS 0.004899973 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08729 0.00170 0.00390 0.00547 0.00809 Eigenvalues --- 0.01106 0.01174 0.01193 0.01668 0.01694 Eigenvalues --- 0.01957 0.02286 0.02367 0.02422 0.02789 Eigenvalues --- 0.02973 0.03058 0.03233 0.03346 0.03612 Eigenvalues --- 0.03897 0.04304 0.04564 0.04875 0.05001 Eigenvalues --- 0.05253 0.05499 0.06485 0.06584 0.06852 Eigenvalues --- 0.08161 0.10884 0.11099 0.11324 0.11920 Eigenvalues --- 0.13904 0.14264 0.15816 0.17035 0.21439 Eigenvalues --- 0.22686 0.26128 0.30086 0.30701 0.33427 Eigenvalues --- 0.34094 0.34696 0.34845 0.35420 0.35516 Eigenvalues --- 0.36171 0.37330 0.37726 0.38760 0.39269 Eigenvalues --- 0.39720 0.42340 0.50523 0.53622 0.61287 Eigenvalues --- 0.66585 1.17900 1.18845 Eigenvectors required to have negative eigenvalues: R4 R11 R21 R5 R1 1 0.56585 0.55903 -0.16109 0.13828 -0.13145 R7 D83 D84 D79 D82 1 -0.13031 0.12873 0.12572 -0.12476 -0.11748 RFO step: Lambda0=7.118462491D-05 Lambda=-4.99967125D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.03044034 RMS(Int)= 0.00265886 Iteration 2 RMS(Cart)= 0.00178979 RMS(Int)= 0.00058415 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00058414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62823 0.00269 0.00000 0.00499 0.00489 2.63313 R2 2.84957 -0.00417 0.00000 -0.01420 -0.01420 2.83537 R3 2.08461 0.00022 0.00000 0.00053 0.00053 2.08515 R4 4.10290 0.00260 0.00000 -0.00308 -0.00298 4.09992 R5 2.62612 -0.00161 0.00000 -0.00085 -0.00110 2.62502 R6 2.07944 -0.00001 0.00000 -0.00053 -0.00053 2.07892 R7 2.62943 0.00281 0.00000 0.00460 0.00446 2.63389 R8 2.07978 0.00000 0.00000 -0.00063 -0.00063 2.07916 R9 2.84889 -0.00424 0.00000 -0.01375 -0.01371 2.83518 R10 2.08374 0.00020 0.00000 0.00065 0.00065 2.08439 R11 4.12525 0.00309 0.00000 -0.00524 -0.00521 4.12003 R12 2.88483 0.00292 0.00000 -0.00600 -0.00641 2.87841 R13 2.10057 -0.00060 0.00000 0.00033 0.00033 2.10091 R14 2.16688 0.00203 0.00000 -0.00466 -0.00466 2.16221 R15 2.16624 0.00201 0.00000 -0.00491 -0.00490 2.16134 R16 2.10039 -0.00061 0.00000 0.00036 0.00036 2.10075 R17 2.59673 0.03570 0.00000 0.23584 0.23630 2.83303 R18 2.80112 0.00176 0.00000 0.00412 0.00408 2.80520 R19 2.66447 0.00006 0.00000 0.00003 0.00011 2.66458 R20 2.30490 0.00041 0.00000 0.00027 0.00027 2.30517 R21 2.67757 -0.00406 0.00000 -0.00190 -0.00179 2.67578 R22 2.07181 -0.00137 0.00000 -0.00235 -0.00235 2.06946 R23 2.82585 -0.00267 0.00000 -0.00633 -0.00635 2.81950 R24 2.04756 0.00569 0.00000 0.00799 0.00799 2.05555 R25 2.66113 -0.00019 0.00000 0.00118 0.00127 2.66240 R26 2.30557 0.00026 0.00000 0.00011 0.00011 2.30568 A1 2.04902 0.00469 0.00000 0.01834 0.01856 2.06758 A2 2.06620 -0.00167 0.00000 -0.00364 -0.00427 2.06193 A3 1.75143 -0.00763 0.00000 -0.04348 -0.04363 1.70779 A4 1.98777 0.00012 0.00000 0.00598 0.00576 1.99353 A5 1.67730 0.00257 0.00000 0.01403 0.01413 1.69143 A6 1.84792 0.00068 0.00000 -0.00079 -0.00087 1.84705 A7 2.07087 -0.00097 0.00000 -0.00196 -0.00222 2.06864 A8 2.11302 -0.00013 0.00000 -0.00254 -0.00243 2.11059 A9 2.09929 0.00110 0.00000 0.00453 0.00463 2.10392 A10 2.07080 -0.00094 0.00000 -0.00280 -0.00310 2.06770 A11 2.09874 0.00109 0.00000 0.00505 0.00517 2.10392 A12 2.11363 -0.00014 0.00000 -0.00222 -0.00210 2.11153 A13 2.04417 0.00457 0.00000 0.01873 0.01896 2.06313 A14 2.06800 -0.00163 0.00000 -0.00219 -0.00291 2.06509 A15 1.69732 -0.00577 0.00000 -0.03409 -0.03439 1.66293 A16 1.98735 0.00020 0.00000 0.00526 0.00506 1.99241 A17 1.69634 0.00269 0.00000 0.01365 0.01377 1.71011 A18 1.88973 -0.00128 0.00000 -0.01164 -0.01160 1.87813 A19 1.98121 -0.00051 0.00000 0.00206 0.00182 1.98303 A20 1.87757 0.00862 0.00000 0.03441 0.03255 1.91012 A21 1.90709 -0.00161 0.00000 -0.00614 -0.00677 1.90033 A22 2.30898 -0.01217 0.00000 -0.07109 -0.07135 2.23764 A23 1.50710 0.00770 0.00000 0.05561 0.05584 1.56294 A24 1.78510 -0.00075 0.00000 0.00376 0.00587 1.79097 A25 1.97680 -0.00062 0.00000 0.00172 0.00148 1.97828 A26 1.91556 -0.00139 0.00000 -0.00659 -0.00723 1.90833 A27 1.87687 0.00865 0.00000 0.03524 0.03340 1.91027 A28 1.50142 0.00759 0.00000 0.05597 0.05624 1.55766 A29 2.31426 -0.01211 0.00000 -0.07134 -0.07159 2.24267 A30 1.78408 -0.00088 0.00000 0.00269 0.00482 1.78890 A31 1.64074 -0.00762 0.00000 -0.05621 -0.05645 1.58428 A32 1.63393 -0.00767 0.00000 -0.05537 -0.05563 1.57830 A33 1.90093 -0.00022 0.00000 0.00109 0.00097 1.90190 A34 2.35205 0.00079 0.00000 0.00101 0.00100 2.35305 A35 2.02839 -0.00040 0.00000 -0.00110 -0.00111 2.02729 A36 1.92548 -0.00358 0.00000 -0.02416 -0.02402 1.90146 A37 1.84386 0.00192 0.00000 0.00822 0.00787 1.85173 A38 1.38501 0.00339 0.00000 0.02942 0.02939 1.41440 A39 1.87945 -0.00160 0.00000 -0.00592 -0.00585 1.87360 A40 2.11440 -0.00075 0.00000 -0.00573 -0.00549 2.10891 A41 2.19575 0.00158 0.00000 0.00482 0.00437 2.20012 A42 1.90506 -0.00209 0.00000 -0.00847 -0.00861 1.89645 A43 1.82767 -0.00212 0.00000 -0.01224 -0.01211 1.81556 A44 1.39765 0.00451 0.00000 0.03233 0.03248 1.43013 A45 1.84862 0.00315 0.00000 0.00789 0.00789 1.85651 A46 2.24850 -0.00234 0.00000 -0.01278 -0.01297 2.23553 A47 2.10340 -0.00143 0.00000 -0.00239 -0.00234 2.10105 A48 1.91052 -0.00118 0.00000 -0.00335 -0.00342 1.90710 A49 2.34176 0.00168 0.00000 0.00534 0.00533 2.34709 A50 2.02892 -0.00036 0.00000 -0.00116 -0.00117 2.02776 A51 1.88216 0.00002 0.00000 0.00122 0.00128 1.88344 D1 -0.65692 0.00472 0.00000 0.02875 0.02908 -0.62784 D2 2.48161 0.00524 0.00000 0.04076 0.04099 2.52259 D3 3.13050 -0.00033 0.00000 -0.00623 -0.00592 3.12458 D4 -0.01416 0.00019 0.00000 0.00578 0.00599 -0.00817 D5 1.13199 0.00476 0.00000 0.02580 0.02554 1.15753 D6 -2.01267 0.00528 0.00000 0.03782 0.03745 -1.97523 D7 0.62022 -0.00425 0.00000 -0.02507 -0.02546 0.59476 D8 2.26528 0.00365 0.00000 0.03734 0.03702 2.30230 D9 -2.09024 0.00631 0.00000 0.05502 0.05608 -2.03415 D10 -3.13903 -0.00017 0.00000 0.00462 0.00434 -3.13468 D11 -1.49396 0.00772 0.00000 0.06703 0.06682 -1.42714 D12 0.43370 0.01039 0.00000 0.08471 0.08589 0.51959 D13 -1.21249 0.00194 0.00000 0.01258 0.01237 -1.20012 D14 0.43258 0.00984 0.00000 0.07499 0.07485 0.50743 D15 2.36025 0.01250 0.00000 0.09267 0.09391 2.45416 D16 -2.93925 -0.00305 0.00000 -0.01370 -0.01358 -2.95283 D17 -0.91272 -0.00564 0.00000 -0.02805 -0.02793 -0.94065 D18 1.25921 -0.00336 0.00000 -0.01714 -0.01684 1.24237 D19 -0.85636 0.00081 0.00000 -0.00061 -0.00052 -0.85689 D20 1.17017 -0.00178 0.00000 -0.01497 -0.01487 1.15530 D21 -2.94109 0.00050 0.00000 -0.00406 -0.00378 -2.94487 D22 1.18554 0.00208 0.00000 0.01084 0.01078 1.19632 D23 -3.07111 -0.00051 0.00000 -0.00351 -0.00357 -3.07468 D24 -0.89919 0.00177 0.00000 0.00740 0.00752 -0.89167 D25 -0.00206 -0.00005 0.00000 -0.00004 -0.00005 -0.00211 D26 3.13630 0.00046 0.00000 0.01198 0.01193 -3.13495 D27 -3.14061 -0.00057 0.00000 -0.01195 -0.01190 3.13068 D28 -0.00225 -0.00005 0.00000 0.00008 0.00009 -0.00216 D29 0.66170 -0.00457 0.00000 -0.02886 -0.02918 0.63253 D30 -3.13137 0.00043 0.00000 0.00721 0.00700 -3.12437 D31 -1.11757 -0.00558 0.00000 -0.03023 -0.03003 -1.14760 D32 -2.47663 -0.00510 0.00000 -0.04101 -0.04123 -2.51786 D33 0.01349 -0.00010 0.00000 -0.00494 -0.00506 0.00843 D34 2.02729 -0.00610 0.00000 -0.04238 -0.04209 1.98520 D35 -0.63128 0.00401 0.00000 0.02559 0.02598 -0.60530 D36 2.07722 -0.00655 0.00000 -0.05501 -0.05605 2.02117 D37 -2.28073 -0.00395 0.00000 -0.03667 -0.03633 -2.31706 D38 3.13245 0.00001 0.00000 -0.00582 -0.00554 3.12692 D39 -0.44223 -0.01055 0.00000 -0.08642 -0.08757 -0.52980 D40 1.48300 -0.00795 0.00000 -0.06807 -0.06784 1.41516 D41 1.14858 -0.00004 0.00000 -0.00160 -0.00145 1.14713 D42 -2.42610 -0.01061 0.00000 -0.08220 -0.08348 -2.50959 D43 -0.50087 -0.00801 0.00000 -0.06386 -0.06376 -0.56463 D44 1.04830 0.00291 0.00000 0.01432 0.01401 1.06232 D45 3.02126 0.00457 0.00000 0.01369 0.01353 3.03479 D46 -1.18244 0.00412 0.00000 0.01845 0.01822 -1.16422 D47 -1.02231 -0.00114 0.00000 -0.00062 -0.00090 -1.02321 D48 0.95065 0.00052 0.00000 -0.00125 -0.00139 0.94926 D49 3.03013 0.00007 0.00000 0.00350 0.00331 3.03344 D50 -3.08370 -0.00214 0.00000 -0.00872 -0.00874 -3.09244 D51 -1.11074 -0.00048 0.00000 -0.00935 -0.00923 -1.11997 D52 0.96874 -0.00093 0.00000 -0.00460 -0.00454 0.96421 D53 0.00724 0.00015 0.00000 -0.00060 -0.00060 0.00663 D54 -1.90930 -0.00155 0.00000 -0.01772 -0.01783 -1.92713 D55 2.57682 -0.00570 0.00000 -0.06329 -0.06085 2.51597 D56 -2.56287 0.00597 0.00000 0.06290 0.06045 -2.50242 D57 1.80378 0.00426 0.00000 0.04578 0.04323 1.84700 D58 0.00671 0.00012 0.00000 0.00021 0.00021 0.00692 D59 1.91737 0.00173 0.00000 0.01727 0.01738 1.93475 D60 0.00083 0.00003 0.00000 0.00015 0.00015 0.00098 D61 -1.79624 -0.00412 0.00000 -0.04542 -0.04286 -1.83910 D62 1.98297 0.00204 0.00000 0.02129 0.02137 2.00434 D63 -0.00069 -0.00001 0.00000 -0.00006 -0.00006 -0.00075 D64 -2.31411 0.01078 0.00000 0.05954 0.05834 -2.25577 D65 -1.97831 -0.00198 0.00000 -0.02158 -0.02164 -1.99995 D66 -0.00069 -0.00001 0.00000 -0.00006 -0.00006 -0.00075 D67 2.31671 -0.01081 0.00000 -0.06024 -0.05905 2.25767 D68 0.00092 0.00002 0.00000 0.00008 0.00008 0.00100 D69 1.94416 0.00106 0.00000 0.00356 0.00353 1.94769 D70 -0.06000 0.00154 0.00000 0.00971 0.00968 -0.05033 D71 -2.77457 0.00278 0.00000 0.02294 0.02298 -2.75159 D72 -1.12783 -0.00212 0.00000 -0.01563 -0.01566 -1.14349 D73 -3.13199 -0.00163 0.00000 -0.00948 -0.00951 -3.14151 D74 0.43662 -0.00040 0.00000 0.00375 0.00379 0.44041 D75 0.07635 -0.00207 0.00000 -0.01150 -0.01150 0.06485 D76 -3.12031 0.00049 0.00000 0.00376 0.00374 -3.11658 D77 -0.07870 0.00173 0.00000 0.00879 0.00884 -0.06986 D78 -2.03791 0.00356 0.00000 0.02280 0.02279 -2.01512 D79 1.53753 0.00516 0.00000 0.04025 0.04011 1.57764 D80 1.97894 -0.00221 0.00000 -0.01784 -0.01775 1.96119 D81 0.01974 -0.00038 0.00000 -0.00383 -0.00380 0.01593 D82 -2.68801 0.00122 0.00000 0.01362 0.01352 -2.67449 D83 -1.61499 -0.00430 0.00000 -0.03534 -0.03523 -1.65023 D84 2.70898 -0.00247 0.00000 -0.02133 -0.02128 2.68770 D85 0.00124 -0.00087 0.00000 -0.00388 -0.00396 -0.00272 D86 -1.98592 0.00104 0.00000 0.00824 0.00837 -1.97755 D87 1.08328 0.00342 0.00000 0.02328 0.02341 1.10669 D88 0.02676 -0.00091 0.00000 -0.00329 -0.00330 0.02346 D89 3.09596 0.00147 0.00000 0.01174 0.01174 3.10770 D90 2.77843 -0.00275 0.00000 -0.02242 -0.02250 2.75592 D91 -0.43556 -0.00037 0.00000 -0.00739 -0.00746 -0.44302 D92 -0.06431 0.00187 0.00000 0.00931 0.00931 -0.05501 D93 3.13515 -0.00014 0.00000 -0.00303 -0.00297 3.13218 Item Value Threshold Converged? Maximum Force 0.035701 0.000015 NO RMS Force 0.004900 0.000010 NO Maximum Displacement 0.149336 0.000060 NO RMS Displacement 0.030817 0.000040 NO Predicted change in Energy=-2.427928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339192 0.119551 0.598971 2 6 0 -0.601636 -0.919381 1.163033 3 6 0 0.724724 -1.075001 0.780727 4 6 0 1.256111 -0.185841 -0.151844 5 6 0 0.811458 1.246119 -0.099823 6 6 0 -0.643763 1.418555 0.315758 7 1 0 -2.396729 0.227340 0.894798 8 1 0 -1.058767 -1.608106 1.888941 9 1 0 1.335955 -1.887866 1.200464 10 1 0 2.304649 -0.321764 -0.466058 11 1 0 1.679421 1.894267 0.150256 12 1 0 -0.891813 1.756849 -0.748267 13 1 0 0.540553 1.588355 -1.157493 14 1 0 -1.095713 2.223205 0.935510 15 6 0 -1.885387 0.458618 -2.331674 16 6 0 -1.367636 -0.612072 -1.443334 17 6 0 -0.015638 -0.838142 -1.798219 18 6 0 0.296425 0.120666 -2.897954 19 1 0 -2.046153 -1.342931 -0.990866 20 1 0 0.564725 -1.750879 -1.682935 21 8 0 -0.838749 0.912861 -3.160172 22 8 0 1.296200 0.381027 -3.547057 23 8 0 -2.956538 1.028606 -2.457217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393390 0.000000 3 C 2.391598 1.389102 0.000000 4 C 2.718931 2.391277 1.393796 0.000000 5 C 2.526413 2.877678 2.484047 1.500311 0.000000 6 C 1.500414 2.487085 2.882147 2.530268 1.523191 7 H 1.103411 2.146923 3.384165 3.822227 3.509935 8 H 2.174272 1.100115 2.166374 3.397984 3.949623 9 H 3.398225 2.166477 1.100242 2.175316 3.433323 10 H 3.821861 3.384904 2.148954 1.103013 2.195907 11 H 3.530296 3.761057 3.182057 2.144132 1.111753 12 H 2.167012 3.301436 3.601443 2.956915 1.892738 13 H 2.962429 3.602523 3.299102 2.161278 1.144194 14 H 2.144271 3.189314 3.770426 3.537925 2.379897 15 C 3.000329 3.969871 4.341855 3.877628 3.588076 16 C 2.169583 2.733924 3.088482 2.955277 3.163281 17 C 2.900947 3.019769 2.693549 2.180228 2.812967 18 C 3.860535 4.287170 3.891755 2.925076 3.059647 19 H 2.272934 2.627795 3.299710 3.598300 3.957661 20 H 3.511482 3.186113 2.559696 2.295996 3.398399 21 O 3.874395 4.701428 4.682598 3.826960 3.492847 22 O 4.919676 5.241926 4.601774 3.442444 3.587030 23 O 3.575258 4.737766 5.334898 4.953387 4.449990 6 7 8 9 10 6 C 0.000000 7 H 2.197082 0.000000 8 H 3.436249 2.479380 0.000000 9 H 3.954037 4.301216 2.507381 0.000000 10 H 3.511848 4.925079 4.302703 2.483614 0.000000 11 H 2.377158 4.466317 4.773605 3.940233 2.383599 12 H 1.143731 2.702560 4.278511 4.695152 3.823303 13 H 1.897868 3.832999 4.696375 4.275130 2.690478 14 H 1.111672 2.382808 3.948333 4.783734 4.472552 15 C 3.077662 3.274918 4.771607 5.325320 4.652517 16 C 2.782416 2.688960 3.491638 3.990829 3.811170 17 C 3.155332 3.749292 3.908466 3.452655 2.724891 18 C 3.591157 4.652895 5.266836 4.681010 3.184780 19 H 3.361513 2.478787 3.055902 4.066637 4.499742 20 H 3.937070 4.396393 3.926118 2.987900 2.559392 21 O 3.517930 4.397729 5.647762 5.620369 4.320127 22 O 4.445364 5.778531 6.249207 5.261978 3.317143 23 O 3.631856 3.491621 5.426129 6.349011 5.785179 11 12 13 14 15 11 H 0.000000 12 H 2.727173 0.000000 13 H 1.760911 1.499177 0.000000 14 H 2.902791 1.759024 2.731494 0.000000 15 C 4.574814 2.275912 2.922361 3.796294 0.000000 16 C 4.255093 2.514222 2.926562 3.711015 1.484450 17 C 3.759766 2.933268 2.570557 4.244017 2.337118 18 C 3.788129 2.951298 2.289741 4.588482 2.279295 19 H 5.065719 3.316624 3.912959 4.163123 2.251486 20 H 4.229683 3.911428 3.380407 5.040501 3.362408 21 O 4.273555 2.555860 2.523785 4.307858 1.410034 22 O 4.013337 3.809661 2.781845 5.404468 3.406710 23 O 5.388915 2.777398 3.772565 4.049733 1.219841 16 17 18 19 20 16 C 0.000000 17 C 1.415962 0.000000 18 C 2.328502 1.492017 0.000000 19 H 1.095111 2.242681 3.356601 0.000000 20 H 2.255728 1.087751 2.247430 2.731678 0.000000 21 O 2.356411 2.366101 1.408882 3.354446 3.353726 22 O 3.536653 2.503143 1.220112 4.547248 2.924898 23 O 2.498879 3.545126 3.405932 2.933117 4.552400 21 22 23 21 O 0.000000 22 O 2.233951 0.000000 23 O 2.234407 4.437668 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 1.429461 -1.381898 0.077292 2 6 0 2.383343 -0.704145 -0.679211 3 6 0 2.391743 0.684542 -0.646297 4 6 0 1.443512 1.336266 0.140329 5 6 0 1.052116 0.708214 1.445431 6 6 0 1.038873 -0.814512 1.410241 7 1 0 1.418048 -2.484388 0.033684 8 1 0 3.109765 -1.253183 -1.296561 9 1 0 3.126317 1.253403 -1.235644 10 1 0 1.441842 2.439219 0.151699 11 1 0 1.355805 1.374069 2.282333 12 1 0 -0.101658 -0.791466 1.492567 13 1 0 -0.089069 0.707230 1.528361 14 1 0 1.323695 -1.527739 2.213981 15 6 0 -1.541435 -1.109251 -0.241166 16 6 0 -0.330334 -0.728406 -1.010440 17 6 0 -0.273541 0.686195 -1.035482 18 6 0 -1.449917 1.168167 -0.254486 19 1 0 0.093155 -1.403899 -1.761195 20 1 0 0.189915 1.325975 -1.783206 21 8 0 -2.162827 0.059856 0.243867 22 8 0 -1.869790 2.267494 0.067790 23 8 0 -2.058724 -2.166132 0.080433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423444 0.8345759 0.6408407 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 468.2784158981 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) = 0.109834818410E-01 A.U. after 15 cycles Convg = 0.4796D-08 -V/T = 1.0002 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=2.67D-01 Max=4.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.38D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.14D-02 Max=1.63D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.48D-03 Max=5.52D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.95D-04 Max=6.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.93D-05 Max=9.82D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.76D-05 Max=2.06D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.91D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 63 RMS=4.59D-07 Max=5.59D-06 LinEq1: Iter= 9 NonCon= 12 RMS=9.36D-08 Max=1.20D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.50D-08 Max=2.98D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.76D-09 Max=3.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005676500 0.018083800 0.013277823 2 6 -0.001020619 -0.000476260 0.005534938 3 6 0.003703943 -0.000637806 0.004716977 4 6 0.003516544 0.016548264 0.015423177 5 6 -0.005589302 -0.007560789 -0.026068607 6 6 -0.009593733 -0.007803249 -0.024168650 7 1 -0.002463030 -0.002111151 -0.007395833 8 1 -0.001948347 -0.003209605 -0.004315718 9 1 -0.001412992 -0.003417082 -0.004640095 10 1 -0.002628504 -0.002596655 -0.008240784 11 1 -0.008252354 0.002929182 0.020337233 12 1 -0.040489060 0.008060067 0.011339244 13 1 0.040536986 -0.001600658 -0.011760254 14 1 0.018413767 0.000027362 0.013103518 15 6 0.001661361 0.005648848 0.004899527 16 6 0.005533612 -0.014454959 0.008394326 17 6 -0.003182406 0.003411760 0.000765597 18 6 0.003363468 0.001794897 0.005023865 19 1 -0.000827931 -0.001875243 -0.006092485 20 1 -0.002342195 -0.005628838 -0.003891561 21 8 -0.001230830 -0.002871552 -0.002778455 22 8 -0.000765981 -0.001117385 -0.001859454 23 8 -0.000658895 -0.001142947 -0.001604332 ------------------------------------------------------------------- Cartesian Forces: Max 0.040536986 RMS 0.010779265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028806332 RMS 0.003905972 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08500 0.00167 0.00421 0.00558 0.00805 Eigenvalues --- 0.01114 0.01176 0.01203 0.01700 0.01727 Eigenvalues --- 0.02192 0.02282 0.02391 0.02469 0.02837 Eigenvalues --- 0.02993 0.03174 0.03218 0.03342 0.03697 Eigenvalues --- 0.03873 0.04355 0.04600 0.04895 0.05050 Eigenvalues --- 0.05164 0.05738 0.06420 0.06640 0.06916 Eigenvalues --- 0.08200 0.10936 0.11108 0.11322 0.11891 Eigenvalues --- 0.13929 0.14129 0.15898 0.17016 0.22307 Eigenvalues --- 0.23576 0.26055 0.30160 0.31359 0.33545 Eigenvalues --- 0.34210 0.34722 0.34931 0.35423 0.35584 Eigenvalues --- 0.36208 0.37291 0.38235 0.38718 0.39011 Eigenvalues --- 0.39817 0.42819 0.50450 0.53185 0.61027 Eigenvalues --- 0.66703 1.17843 1.18787 Eigenvectors required to have negative eigenvalues: R4 R11 R21 R5 R1 1 0.56664 0.55961 -0.16121 0.13732 -0.13406 R7 D84 D83 D82 D79 1 -0.13289 0.12855 0.12106 -0.12013 -0.11734 RFO step: Lambda0=4.356251811D-05 Lambda=-3.91442820D-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)= 0.02905970 RMS(Int)= 0.00302513 Iteration 2 RMS(Cart)= 0.00205174 RMS(Int)= 0.00055574 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00055573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00151 0.00000 0.00305 0.00292 2.63604 R2 2.83537 -0.00236 0.00000 -0.00980 -0.00974 2.82563 R3 2.08515 0.00017 0.00000 0.00015 0.00015 2.08529 R4 4.09992 0.00174 0.00000 -0.00199 -0.00193 4.09799 R5 2.62502 -0.00039 0.00000 0.00083 0.00051 2.62554 R6 2.07892 -0.00003 0.00000 -0.00045 -0.00045 2.07846 R7 2.63389 0.00156 0.00000 0.00275 0.00259 2.63648 R8 2.07916 -0.00003 0.00000 -0.00055 -0.00055 2.07861 R9 2.83518 -0.00239 0.00000 -0.00942 -0.00933 2.82584 R10 2.08439 0.00017 0.00000 0.00030 0.00030 2.08469 R11 4.12003 0.00184 0.00000 -0.00586 -0.00585 4.11419 R12 2.87841 0.00155 0.00000 -0.00615 -0.00614 2.87228 R13 2.10091 -0.00016 0.00000 0.00179 0.00179 2.10269 R14 2.16221 0.00102 0.00000 -0.00608 -0.00610 2.15611 R15 2.16134 0.00100 0.00000 -0.00613 -0.00613 2.15521 R16 2.10075 -0.00016 0.00000 0.00181 0.00181 2.10257 R17 2.83303 0.02881 0.00000 0.24210 0.24228 3.07531 R18 2.80520 0.00103 0.00000 0.00279 0.00276 2.80796 R19 2.66458 0.00004 0.00000 -0.00004 0.00001 2.66459 R20 2.30517 0.00021 0.00000 0.00026 0.00026 2.30542 R21 2.67578 -0.00210 0.00000 -0.00062 -0.00057 2.67521 R22 2.06946 -0.00075 0.00000 -0.00154 -0.00154 2.06792 R23 2.81950 -0.00153 0.00000 -0.00423 -0.00424 2.81526 R24 2.05555 0.00306 0.00000 0.00489 0.00489 2.06044 R25 2.66240 -0.00002 0.00000 0.00088 0.00094 2.66334 R26 2.30568 0.00012 0.00000 0.00009 0.00009 2.30577 A1 2.06758 0.00317 0.00000 0.01374 0.01395 2.08153 A2 2.06193 -0.00107 0.00000 -0.00048 -0.00110 2.06083 A3 1.70779 -0.00571 0.00000 -0.03701 -0.03709 1.67070 A4 1.99353 0.00029 0.00000 0.00647 0.00623 1.99976 A5 1.69143 0.00179 0.00000 0.01033 0.01040 1.70183 A6 1.84705 0.00026 0.00000 -0.00511 -0.00511 1.84194 A7 2.06864 -0.00058 0.00000 -0.00092 -0.00109 2.06756 A8 2.11059 -0.00016 0.00000 -0.00216 -0.00215 2.10844 A9 2.10392 0.00073 0.00000 0.00294 0.00295 2.10687 A10 2.06770 -0.00062 0.00000 -0.00161 -0.00181 2.06589 A11 2.10392 0.00075 0.00000 0.00340 0.00343 2.10734 A12 2.11153 -0.00014 0.00000 -0.00194 -0.00192 2.10962 A13 2.06313 0.00312 0.00000 0.01432 0.01455 2.07768 A14 2.06509 -0.00101 0.00000 0.00081 0.00012 2.06521 A15 1.66293 -0.00442 0.00000 -0.02865 -0.02883 1.63410 A16 1.99241 0.00031 0.00000 0.00578 0.00553 1.99793 A17 1.71011 0.00183 0.00000 0.00984 0.00994 1.72005 A18 1.87813 -0.00116 0.00000 -0.01501 -0.01492 1.86320 A19 1.98303 -0.00022 0.00000 0.00223 0.00196 1.98499 A20 1.91012 0.00533 0.00000 0.02112 0.01900 1.92912 A21 1.90033 -0.00100 0.00000 -0.00100 -0.00175 1.89858 A22 2.23764 -0.00920 0.00000 -0.06769 -0.06822 2.16942 A23 1.56294 0.00632 0.00000 0.05697 0.05716 1.62010 A24 1.79097 0.00025 0.00000 0.01086 0.01277 1.80374 A25 1.97828 -0.00030 0.00000 0.00222 0.00197 1.98025 A26 1.90833 -0.00092 0.00000 -0.00203 -0.00282 1.90551 A27 1.91027 0.00540 0.00000 0.02197 0.01985 1.93013 A28 1.55766 0.00630 0.00000 0.05781 0.05805 1.61571 A29 2.24267 -0.00919 0.00000 -0.06828 -0.06881 2.17386 A30 1.78890 0.00015 0.00000 0.01004 0.01200 1.80090 A31 1.58428 -0.00632 0.00000 -0.05806 -0.05826 1.52603 A32 1.57830 -0.00630 0.00000 -0.05672 -0.05696 1.52134 A33 1.90190 -0.00008 0.00000 0.00098 0.00088 1.90278 A34 2.35305 0.00043 0.00000 0.00056 0.00055 2.35361 A35 2.02729 -0.00026 0.00000 -0.00087 -0.00088 2.02640 A36 1.90146 -0.00285 0.00000 -0.02446 -0.02436 1.87710 A37 1.85173 0.00126 0.00000 0.00713 0.00686 1.85858 A38 1.41440 0.00293 0.00000 0.03050 0.03050 1.44490 A39 1.87360 -0.00101 0.00000 -0.00417 -0.00412 1.86948 A40 2.10891 -0.00056 0.00000 -0.00511 -0.00489 2.10402 A41 2.20012 0.00088 0.00000 0.00185 0.00142 2.20154 A42 1.89645 -0.00137 0.00000 -0.00653 -0.00663 1.88982 A43 1.81556 -0.00160 0.00000 -0.01233 -0.01225 1.80331 A44 1.43013 0.00364 0.00000 0.03242 0.03254 1.46267 A45 1.85651 0.00188 0.00000 0.00528 0.00528 1.86179 A46 2.23553 -0.00176 0.00000 -0.01235 -0.01254 2.22299 A47 2.10105 -0.00076 0.00000 -0.00107 -0.00104 2.10001 A48 1.90710 -0.00074 0.00000 -0.00217 -0.00223 1.90487 A49 2.34709 0.00106 0.00000 0.00369 0.00368 2.35078 A50 2.02776 -0.00024 0.00000 -0.00089 -0.00090 2.02685 A51 1.88344 0.00006 0.00000 0.00080 0.00085 1.88429 D1 -0.62784 0.00374 0.00000 0.02557 0.02581 -0.60203 D2 2.52259 0.00462 0.00000 0.04404 0.04418 2.56677 D3 3.12458 -0.00043 0.00000 -0.01033 -0.01012 3.11446 D4 -0.00817 0.00045 0.00000 0.00813 0.00825 0.00008 D5 1.15753 0.00331 0.00000 0.01954 0.01943 1.17696 D6 -1.97523 0.00418 0.00000 0.03800 0.03780 -1.93743 D7 0.59476 -0.00338 0.00000 -0.02237 -0.02268 0.57208 D8 2.30230 0.00339 0.00000 0.04492 0.04474 2.34705 D9 -2.03415 0.00588 0.00000 0.06707 0.06793 -1.96622 D10 -3.13468 0.00012 0.00000 0.00969 0.00944 -3.12524 D11 -1.42714 0.00689 0.00000 0.07699 0.07687 -1.35027 D12 0.51959 0.00938 0.00000 0.09913 0.10005 0.61964 D13 -1.20012 0.00145 0.00000 0.01128 0.01109 -1.18903 D14 0.50743 0.00822 0.00000 0.07858 0.07851 0.58594 D15 2.45416 0.01070 0.00000 0.10072 0.10170 2.55586 D16 -2.95283 -0.00200 0.00000 -0.00949 -0.00947 -2.96230 D17 -0.94065 -0.00390 0.00000 -0.02243 -0.02239 -0.96303 D18 1.24237 -0.00227 0.00000 -0.01306 -0.01283 1.22954 D19 -0.85689 0.00042 0.00000 -0.00106 -0.00092 -0.85780 D20 1.15530 -0.00148 0.00000 -0.01401 -0.01384 1.14146 D21 -2.94487 0.00016 0.00000 -0.00463 -0.00428 -2.94915 D22 1.19632 0.00150 0.00000 0.00842 0.00831 1.20463 D23 -3.07468 -0.00041 0.00000 -0.00452 -0.00461 -3.07929 D24 -0.89167 0.00123 0.00000 0.00485 0.00495 -0.88672 D25 -0.00211 -0.00003 0.00000 -0.00006 -0.00006 -0.00217 D26 -3.13495 0.00086 0.00000 0.01863 0.01859 -3.11636 D27 3.13068 -0.00091 0.00000 -0.01848 -0.01844 3.11224 D28 -0.00216 -0.00002 0.00000 0.00020 0.00021 -0.00195 D29 0.63253 -0.00367 0.00000 -0.02577 -0.02599 0.60654 D30 -3.12437 0.00055 0.00000 0.01161 0.01147 -3.11290 D31 -1.14760 -0.00392 0.00000 -0.02384 -0.02376 -1.17136 D32 -2.51786 -0.00456 0.00000 -0.04451 -0.04464 -2.56250 D33 0.00843 -0.00034 0.00000 -0.00713 -0.00718 0.00126 D34 1.98520 -0.00482 0.00000 -0.04257 -0.04241 1.94279 D35 -0.60530 0.00328 0.00000 0.02353 0.02383 -0.58147 D36 2.02117 -0.00598 0.00000 -0.06621 -0.06704 1.95413 D37 -2.31706 -0.00350 0.00000 -0.04327 -0.04306 -2.36012 D38 3.12692 -0.00026 0.00000 -0.01048 -0.01024 3.11667 D39 -0.52980 -0.00952 0.00000 -0.10021 -0.10111 -0.63091 D40 1.41516 -0.00704 0.00000 -0.07727 -0.07714 1.33803 D41 1.14713 -0.00004 0.00000 -0.00064 -0.00049 1.14664 D42 -2.50959 -0.00931 0.00000 -0.09037 -0.09136 -2.60094 D43 -0.56463 -0.00683 0.00000 -0.06743 -0.06738 -0.63201 D44 1.06232 0.00190 0.00000 0.00911 0.00892 1.07123 D45 3.03479 0.00271 0.00000 0.00656 0.00648 3.04127 D46 -1.16422 0.00272 0.00000 0.01243 0.01227 -1.15195 D47 -1.02321 -0.00070 0.00000 -0.00131 -0.00160 -1.02481 D48 0.94926 0.00010 0.00000 -0.00386 -0.00404 0.94522 D49 3.03344 0.00011 0.00000 0.00201 0.00175 3.03519 D50 -3.09244 -0.00146 0.00000 -0.00698 -0.00697 -3.09941 D51 -1.11997 -0.00065 0.00000 -0.00954 -0.00941 -1.12938 D52 0.96421 -0.00064 0.00000 -0.00366 -0.00362 0.96059 D53 0.00663 0.00005 0.00000 -0.00098 -0.00098 0.00566 D54 -1.92713 -0.00178 0.00000 -0.02549 -0.02560 -1.95273 D55 2.51597 -0.00525 0.00000 -0.07190 -0.06958 2.44639 D56 -2.50242 0.00535 0.00000 0.07069 0.06839 -2.43403 D57 1.84700 0.00353 0.00000 0.04618 0.04376 1.89076 D58 0.00692 0.00006 0.00000 -0.00023 -0.00022 0.00670 D59 1.93475 0.00184 0.00000 0.02469 0.02481 1.95956 D60 0.00098 0.00002 0.00000 0.00018 0.00019 0.00117 D61 -1.83910 -0.00345 0.00000 -0.04623 -0.04379 -1.88289 D62 2.00434 0.00196 0.00000 0.02342 0.02389 2.02823 D63 -0.00075 -0.00001 0.00000 -0.00007 -0.00007 -0.00082 D64 -2.25577 0.00773 0.00000 0.05230 0.05116 -2.20460 D65 -1.99995 -0.00195 0.00000 -0.02411 -0.02454 -2.02449 D66 -0.00075 -0.00001 0.00000 -0.00007 -0.00007 -0.00082 D67 2.25767 -0.00779 0.00000 -0.05330 -0.05212 2.20555 D68 0.00100 0.00001 0.00000 0.00010 0.00009 0.00109 D69 1.94769 0.00071 0.00000 0.00297 0.00296 1.95065 D70 -0.05033 0.00119 0.00000 0.00902 0.00899 -0.04134 D71 -2.75159 0.00236 0.00000 0.02356 0.02361 -2.72798 D72 -1.14349 -0.00172 0.00000 -0.01478 -0.01479 -1.15828 D73 -3.14151 -0.00124 0.00000 -0.00873 -0.00877 3.13291 D74 0.44041 -0.00007 0.00000 0.00581 0.00586 0.44627 D75 0.06485 -0.00155 0.00000 -0.01042 -0.01041 0.05443 D76 -3.11658 0.00040 0.00000 0.00364 0.00364 -3.11294 D77 -0.06986 0.00125 0.00000 0.00822 0.00826 -0.06160 D78 -2.01512 0.00280 0.00000 0.02276 0.02275 -1.99236 D79 1.57764 0.00428 0.00000 0.04116 0.04102 1.61866 D80 1.96119 -0.00190 0.00000 -0.01843 -0.01836 1.94283 D81 0.01593 -0.00035 0.00000 -0.00389 -0.00386 0.01207 D82 -2.67449 0.00113 0.00000 0.01451 0.01440 -2.66009 D83 -1.65023 -0.00366 0.00000 -0.03633 -0.03621 -1.68644 D84 2.68770 -0.00211 0.00000 -0.02179 -0.02172 2.66598 D85 -0.00272 -0.00062 0.00000 -0.00339 -0.00345 -0.00617 D86 -1.97755 0.00087 0.00000 0.00806 0.00814 -1.96941 D87 1.10669 0.00273 0.00000 0.02275 0.02284 1.12953 D88 0.02346 -0.00060 0.00000 -0.00249 -0.00249 0.02097 D89 3.10770 0.00126 0.00000 0.01220 0.01221 3.11990 D90 2.75592 -0.00234 0.00000 -0.02288 -0.02297 2.73296 D91 -0.44302 -0.00047 0.00000 -0.00819 -0.00827 -0.45129 D92 -0.05501 0.00134 0.00000 0.00811 0.00810 -0.04691 D93 3.13218 -0.00019 0.00000 -0.00375 -0.00372 3.12846 Item Value Threshold Converged? Maximum Force 0.028806 0.000015 NO RMS Force 0.003906 0.000010 NO Maximum Displacement 0.148539 0.000060 NO RMS Displacement 0.029477 0.000040 NO Predicted change in Energy=-1.996249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338405 0.143081 0.597374 2 6 0 -0.609443 -0.913130 1.144067 3 6 0 0.716904 -1.070309 0.761367 4 6 0 1.254511 -0.164821 -0.153813 5 6 0 0.806626 1.261305 -0.112559 6 6 0 -0.644971 1.434793 0.303371 7 1 0 -2.398551 0.246512 0.885611 8 1 0 -1.080425 -1.620866 1.841930 9 1 0 1.319490 -1.903994 1.150917 10 1 0 2.299333 -0.306496 -0.478247 11 1 0 1.637650 1.921828 0.220916 12 1 0 -0.952287 1.797497 -0.733315 13 1 0 0.602120 1.613078 -1.178504 14 1 0 -1.017110 2.240273 0.974683 15 6 0 -1.880153 0.439154 -2.313415 16 6 0 -1.360075 -0.634056 -1.427040 17 6 0 -0.008843 -0.853788 -1.787573 18 6 0 0.300877 0.101980 -2.887575 19 1 0 -2.039398 -1.371902 -0.989338 20 1 0 0.562241 -1.776722 -1.683179 21 8 0 -0.838407 0.888913 -3.150488 22 8 0 1.294833 0.358149 -3.547290 23 8 0 -2.954012 1.003555 -2.442357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394934 0.000000 3 C 2.392384 1.389374 0.000000 4 C 2.717039 2.391398 1.395165 0.000000 5 C 2.521028 2.883145 2.491630 1.495372 0.000000 6 C 1.495261 2.494148 2.887905 2.525037 1.519943 7 H 1.103490 2.147668 3.384599 3.820270 3.507037 8 H 2.174163 1.099876 2.168207 3.399263 3.960795 9 H 3.400196 2.168558 1.099951 2.175148 3.446523 10 H 3.819976 3.385393 2.150380 1.103169 2.195428 11 H 3.487486 3.733446 3.176908 2.154372 1.112698 12 H 2.157988 3.315057 3.639311 3.009397 1.940777 13 H 3.013348 3.639223 3.313131 2.153260 1.140967 14 H 2.154949 3.184153 3.743295 3.495460 2.338051 15 C 2.975540 3.923972 4.298542 3.854191 3.569101 16 C 2.168562 2.692939 3.048488 2.945734 3.164624 17 C 2.906794 2.993117 2.659075 2.177133 2.818560 18 C 3.851467 4.255968 3.855141 2.907586 3.049677 19 H 2.303089 2.608957 3.279195 3.606242 3.975220 20 H 3.535396 3.179930 2.549264 2.327321 3.428729 21 O 3.853924 4.662937 4.643290 3.804040 3.474741 22 O 4.915122 5.220272 4.575917 3.433774 3.584887 23 O 3.548319 4.693945 5.295316 4.930943 4.431342 6 7 8 9 10 6 C 0.000000 7 H 2.196829 0.000000 8 H 3.448744 2.477722 0.000000 9 H 3.965468 4.303359 2.513415 0.000000 10 H 3.508837 4.923012 4.305062 2.483197 0.000000 11 H 2.335457 4.420342 4.750400 3.950069 2.427361 12 H 1.140489 2.667987 4.281766 4.734167 3.881350 13 H 1.944986 3.889999 4.734171 4.279091 2.656249 14 H 1.112630 2.427219 3.957843 4.760851 4.426718 15 C 3.060153 3.246477 4.706394 5.265896 4.625142 16 C 2.790310 2.683689 3.426100 3.929208 3.794571 17 C 3.164539 3.750637 3.861346 3.391478 2.709527 18 C 3.585129 4.641630 5.219618 4.622870 3.156824 19 H 3.390141 2.502736 2.999615 4.018201 4.496764 20 H 3.964539 4.411174 3.892177 2.936277 2.575056 21 O 3.502077 4.374565 5.593014 5.564075 4.291303 22 O 4.444050 5.770975 6.213054 5.214503 3.296937 23 O 3.613400 3.457893 5.362185 6.295100 5.759479 11 12 13 14 15 11 H 0.000000 12 H 2.762931 0.000000 13 H 1.768057 1.627385 0.000000 14 H 2.778007 1.765647 2.766132 0.000000 15 C 4.582149 2.280953 2.971161 3.847136 0.000000 16 C 4.270206 2.561249 2.993591 3.761338 1.485908 17 C 3.801186 3.005139 2.613364 4.268474 2.334526 18 C 3.842073 3.014305 2.301106 4.607214 2.280403 19 H 5.082721 3.360424 3.990427 4.236774 2.249103 20 H 4.296668 3.996384 3.427395 5.069007 3.357469 21 O 4.308612 2.584805 2.547205 4.344553 1.410039 22 O 4.094141 3.878108 2.768726 5.416244 3.407278 23 O 5.386985 2.749195 3.822946 4.117915 1.219978 16 17 18 19 20 16 C 0.000000 17 C 1.415660 0.000000 18 C 2.331024 1.489773 0.000000 19 H 1.094294 2.242493 3.354478 0.000000 20 H 2.250909 1.090340 2.246866 2.722833 0.000000 21 O 2.358356 2.362778 1.409380 3.350258 3.349689 22 O 3.539557 2.502991 1.220162 4.544589 2.927332 23 O 2.500655 3.542949 3.406663 2.930969 4.546463 21 22 23 21 O 0.000000 22 O 2.233803 0.000000 23 O 2.233915 4.437354 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 1.430852 -1.374766 0.087258 2 6 0 2.358174 -0.689533 -0.697835 3 6 0 2.357332 0.699405 -0.663043 4 6 0 1.426479 1.341446 0.154135 5 6 0 1.042047 0.708218 1.453125 6 6 0 1.039899 -0.811269 1.415954 7 1 0 1.419736 -2.476957 0.034916 8 1 0 3.056783 -1.234742 -1.349310 9 1 0 3.056350 1.277846 -1.284873 10 1 0 1.408059 2.444444 0.160276 11 1 0 1.415985 1.313966 2.308307 12 1 0 -0.094052 -0.863586 1.526102 13 1 0 -0.091862 0.763278 1.567250 14 1 0 1.405280 -1.463186 2.240240 15 6 0 -1.515429 -1.117179 -0.239719 16 6 0 -0.315007 -0.722998 -1.021723 17 6 0 -0.275062 0.691996 -1.038710 18 6 0 -1.447456 1.162192 -0.248878 19 1 0 0.093398 -1.389379 -1.787635 20 1 0 0.166602 1.332428 -1.802661 21 8 0 -2.148530 0.044783 0.247351 22 8 0 -1.882323 2.255812 0.073116 23 8 0 -2.025054 -2.179243 0.077534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358787 0.8427447 0.6477644 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 468.6562376546 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) = -0.897787673284E-02 A.U. after 15 cycles Convg = 0.3400D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.66D-01 Max=4.76D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.32D-02 Max=3.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.08D-02 Max=1.51D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.31D-03 Max=5.36D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.69D-04 Max=6.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.47D-05 Max=9.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.56D-05 Max=1.74D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.62D-06 Max=2.23D-05 LinEq1: Iter= 8 NonCon= 58 RMS=3.95D-07 Max=5.64D-06 LinEq1: Iter= 9 NonCon= 9 RMS=8.23D-08 Max=1.53D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.22D-08 Max=2.71D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.55D-09 Max=3.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003583614 0.012100415 0.011677065 2 6 -0.000731708 0.001154186 0.005602126 3 6 0.003685345 0.000958916 0.004668804 4 6 0.003899499 0.010802655 0.012824839 5 6 -0.005671424 -0.004046550 -0.022799450 6 6 -0.007212976 -0.004388924 -0.021741476 7 1 -0.002164671 -0.001587674 -0.006936925 8 1 -0.001523735 -0.002668003 -0.003768271 9 1 -0.001365501 -0.002807521 -0.003971246 10 1 -0.002450331 -0.002051476 -0.007419136 11 1 -0.006852373 0.000546466 0.016371060 12 1 -0.031270642 0.006687301 0.010076901 13 1 0.031987813 -0.000947856 -0.008021009 14 1 0.014690512 -0.001883235 0.010589779 15 6 0.001249195 0.003887858 0.003476992 16 6 0.003704543 -0.009734947 0.006569242 17 6 -0.000711381 0.001194418 0.001874612 18 6 0.001964355 0.001831294 0.003488753 19 1 -0.000625219 -0.001734087 -0.004848352 20 1 -0.002269375 -0.003565595 -0.003329554 21 8 -0.000919010 -0.002029210 -0.002003668 22 8 -0.000577655 -0.000909770 -0.001326552 23 8 -0.000418875 -0.000808662 -0.001054536 ------------------------------------------------------------------- Cartesian Forces: Max 0.031987813 RMS 0.008578621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022187626 RMS 0.003014482 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08263 0.00170 0.00462 0.00568 0.00802 Eigenvalues --- 0.01121 0.01181 0.01206 0.01722 0.01752 Eigenvalues --- 0.02274 0.02373 0.02457 0.02519 0.02896 Eigenvalues --- 0.02982 0.03142 0.03307 0.03342 0.03748 Eigenvalues --- 0.03855 0.04391 0.04640 0.04887 0.04998 Eigenvalues --- 0.05138 0.06055 0.06314 0.06676 0.06950 Eigenvalues --- 0.08223 0.10986 0.11126 0.11327 0.11856 Eigenvalues --- 0.13761 0.14113 0.15969 0.16983 0.23262 Eigenvalues --- 0.24448 0.25986 0.30287 0.31761 0.33602 Eigenvalues --- 0.34222 0.34722 0.34948 0.35416 0.35635 Eigenvalues --- 0.36245 0.37237 0.38592 0.38678 0.38956 Eigenvalues --- 0.39920 0.43141 0.50368 0.52958 0.60818 Eigenvalues --- 0.66749 1.17797 1.18739 Eigenvectors required to have negative eigenvalues: R4 R11 R21 R5 R1 1 0.56667 0.56011 -0.16102 0.13656 -0.13584 R7 D84 D82 D29 D1 1 -0.13474 0.13087 -0.12259 -0.11976 0.11768 RFO step: Lambda0=2.407942990D-05 Lambda=-2.93799715D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.02766821 RMS(Int)= 0.00327140 Iteration 2 RMS(Cart)= 0.00223347 RMS(Int)= 0.00052569 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00052567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63604 0.00082 0.00000 0.00131 0.00114 2.63718 R2 2.82563 -0.00120 0.00000 -0.00632 -0.00619 2.81944 R3 2.08529 0.00012 0.00000 -0.00021 -0.00021 2.08508 R4 4.09799 0.00118 0.00000 -0.00002 0.00001 4.09800 R5 2.62554 0.00021 0.00000 0.00216 0.00179 2.62732 R6 2.07846 -0.00002 0.00000 -0.00033 -0.00033 2.07814 R7 2.63648 0.00084 0.00000 0.00114 0.00095 2.63743 R8 2.07861 -0.00003 0.00000 -0.00041 -0.00041 2.07819 R9 2.82584 -0.00121 0.00000 -0.00603 -0.00589 2.81996 R10 2.08469 0.00012 0.00000 -0.00005 -0.00005 2.08464 R11 4.11419 0.00107 0.00000 -0.00530 -0.00530 4.10888 R12 2.87228 0.00096 0.00000 -0.00458 -0.00411 2.86817 R13 2.10269 0.00011 0.00000 0.00323 0.00323 2.10593 R14 2.15611 0.00039 0.00000 -0.00750 -0.00750 2.14862 R15 2.15521 0.00038 0.00000 -0.00738 -0.00735 2.14786 R16 2.10257 0.00011 0.00000 0.00325 0.00325 2.10582 R17 3.07531 0.02219 0.00000 0.24626 0.24613 3.32144 R18 2.80796 0.00055 0.00000 0.00179 0.00177 2.80973 R19 2.66459 0.00002 0.00000 -0.00008 -0.00005 2.66454 R20 2.30542 0.00011 0.00000 0.00025 0.00025 2.30568 R21 2.67521 -0.00100 0.00000 -0.00054 -0.00054 2.67467 R22 2.06792 -0.00038 0.00000 -0.00100 -0.00100 2.06692 R23 2.81526 -0.00080 0.00000 -0.00253 -0.00254 2.81272 R24 2.06044 0.00151 0.00000 0.00277 0.00277 2.06321 R25 2.66334 0.00003 0.00000 0.00052 0.00056 2.66390 R26 2.30577 0.00006 0.00000 0.00011 0.00011 2.30588 A1 2.08153 0.00195 0.00000 0.00907 0.00933 2.09086 A2 2.06083 -0.00057 0.00000 0.00317 0.00256 2.06339 A3 1.67070 -0.00388 0.00000 -0.02831 -0.02836 1.64234 A4 1.99976 0.00033 0.00000 0.00628 0.00598 2.00574 A5 1.70183 0.00110 0.00000 0.00699 0.00706 1.70889 A6 1.84194 -0.00009 0.00000 -0.01133 -0.01128 1.83066 A7 2.06756 -0.00030 0.00000 -0.00030 -0.00038 2.06717 A8 2.10844 -0.00014 0.00000 -0.00152 -0.00162 2.10682 A9 2.10687 0.00041 0.00000 0.00122 0.00112 2.10799 A10 2.06589 -0.00035 0.00000 -0.00074 -0.00084 2.06506 A11 2.10734 0.00044 0.00000 0.00156 0.00146 2.10881 A12 2.10962 -0.00011 0.00000 -0.00144 -0.00153 2.10808 A13 2.07768 0.00195 0.00000 0.00975 0.01003 2.08770 A14 2.06521 -0.00050 0.00000 0.00404 0.00340 2.06861 A15 1.63410 -0.00302 0.00000 -0.02077 -0.02089 1.61321 A16 1.99793 0.00031 0.00000 0.00575 0.00542 2.00335 A17 1.72005 0.00111 0.00000 0.00632 0.00641 1.72647 A18 1.86320 -0.00106 0.00000 -0.02005 -0.01994 1.84327 A19 1.98499 -0.00008 0.00000 0.00185 0.00155 1.98653 A20 1.92912 0.00278 0.00000 0.00715 0.00486 1.93399 A21 1.89858 -0.00043 0.00000 0.00461 0.00370 1.90228 A22 2.16942 -0.00663 0.00000 -0.06423 -0.06509 2.10433 A23 1.62010 0.00491 0.00000 0.05781 0.05796 1.67806 A24 1.80374 0.00077 0.00000 0.01619 0.01794 1.82167 A25 1.98025 -0.00012 0.00000 0.00218 0.00190 1.98214 A26 1.90551 -0.00043 0.00000 0.00310 0.00213 1.90764 A27 1.93013 0.00285 0.00000 0.00788 0.00558 1.93571 A28 1.61571 0.00494 0.00000 0.05901 0.05921 1.67492 A29 2.17386 -0.00665 0.00000 -0.06507 -0.06593 2.10793 A30 1.80090 0.00070 0.00000 0.01579 0.01761 1.81851 A31 1.52603 -0.00495 0.00000 -0.05920 -0.05935 1.46668 A32 1.52134 -0.00489 0.00000 -0.05762 -0.05782 1.46352 A33 1.90278 -0.00001 0.00000 0.00073 0.00066 1.90344 A34 2.35361 0.00021 0.00000 0.00030 0.00029 2.35390 A35 2.02640 -0.00016 0.00000 -0.00066 -0.00067 2.02574 A36 1.87710 -0.00219 0.00000 -0.02487 -0.02480 1.85229 A37 1.85858 0.00081 0.00000 0.00602 0.00582 1.86440 A38 1.44490 0.00238 0.00000 0.03040 0.03042 1.47532 A39 1.86948 -0.00058 0.00000 -0.00258 -0.00254 1.86695 A40 2.10402 -0.00039 0.00000 -0.00426 -0.00405 2.09997 A41 2.20154 0.00039 0.00000 -0.00042 -0.00081 2.20073 A42 1.88982 -0.00082 0.00000 -0.00487 -0.00494 1.88488 A43 1.80331 -0.00119 0.00000 -0.01268 -0.01264 1.79066 A44 1.46267 0.00279 0.00000 0.03117 0.03127 1.49394 A45 1.86179 0.00103 0.00000 0.00323 0.00323 1.86501 A46 2.22299 -0.00126 0.00000 -0.01111 -0.01130 2.21168 A47 2.10001 -0.00035 0.00000 -0.00034 -0.00032 2.09970 A48 1.90487 -0.00042 0.00000 -0.00122 -0.00126 1.90361 A49 2.35078 0.00061 0.00000 0.00227 0.00225 2.35303 A50 2.02685 -0.00015 0.00000 -0.00061 -0.00062 2.02623 A51 1.88429 0.00005 0.00000 0.00038 0.00040 1.88469 D1 -0.60203 0.00266 0.00000 0.01974 0.01985 -0.58218 D2 2.56677 0.00379 0.00000 0.04505 0.04510 2.61187 D3 3.11446 -0.00058 0.00000 -0.01652 -0.01643 3.09803 D4 0.00008 0.00054 0.00000 0.00879 0.00881 0.00889 D5 1.17696 0.00207 0.00000 0.01309 0.01309 1.19005 D6 -1.93743 0.00320 0.00000 0.03839 0.03834 -1.89909 D7 0.57208 -0.00241 0.00000 -0.01711 -0.01732 0.55476 D8 2.34705 0.00313 0.00000 0.05493 0.05493 2.40198 D9 -1.96622 0.00526 0.00000 0.07974 0.08033 -1.88589 D10 -3.12524 0.00042 0.00000 0.01691 0.01670 -3.10854 D11 -1.35027 0.00596 0.00000 0.08895 0.08894 -1.26133 D12 0.61964 0.00809 0.00000 0.11376 0.11435 0.73399 D13 -1.18903 0.00102 0.00000 0.00969 0.00952 -1.17951 D14 0.58594 0.00655 0.00000 0.08174 0.08176 0.66770 D15 2.55586 0.00868 0.00000 0.10655 0.10716 2.66302 D16 -2.96230 -0.00118 0.00000 -0.00548 -0.00554 -2.96784 D17 -0.96303 -0.00249 0.00000 -0.01722 -0.01724 -0.98027 D18 1.22954 -0.00139 0.00000 -0.00900 -0.00883 1.22071 D19 -0.85780 0.00021 0.00000 -0.00081 -0.00061 -0.85842 D20 1.14146 -0.00111 0.00000 -0.01255 -0.01231 1.12915 D21 -2.94915 0.00000 0.00000 -0.00433 -0.00391 -2.95306 D22 1.20463 0.00096 0.00000 0.00529 0.00515 1.20977 D23 -3.07929 -0.00036 0.00000 -0.00645 -0.00655 -3.08584 D24 -0.88672 0.00075 0.00000 0.00176 0.00185 -0.88487 D25 -0.00217 -0.00002 0.00000 -0.00008 -0.00008 -0.00225 D26 -3.11636 0.00113 0.00000 0.02561 0.02560 -3.09076 D27 3.11224 -0.00115 0.00000 -0.02541 -0.02539 3.08685 D28 -0.00195 0.00000 0.00000 0.00028 0.00029 -0.00166 D29 0.60654 -0.00263 0.00000 -0.02002 -0.02012 0.58641 D30 -3.11290 0.00070 0.00000 0.01781 0.01777 -3.09513 D31 -1.17136 -0.00251 0.00000 -0.01704 -0.01706 -1.18842 D32 -2.56250 -0.00377 0.00000 -0.04570 -0.04575 -2.60824 D33 0.00126 -0.00045 0.00000 -0.00786 -0.00785 -0.00660 D34 1.94279 -0.00365 0.00000 -0.04272 -0.04268 1.90011 D35 -0.58147 0.00241 0.00000 0.01884 0.01903 -0.56244 D36 1.95413 -0.00526 0.00000 -0.07804 -0.07860 1.87553 D37 -2.36012 -0.00311 0.00000 -0.05246 -0.05245 -2.41257 D38 3.11667 -0.00051 0.00000 -0.01698 -0.01679 3.09988 D39 -0.63091 -0.00818 0.00000 -0.11386 -0.11442 -0.74533 D40 1.33803 -0.00603 0.00000 -0.08828 -0.08827 1.24975 D41 1.14664 -0.00001 0.00000 0.00061 0.00074 1.14738 D42 -2.60094 -0.00768 0.00000 -0.09627 -0.09688 -2.69783 D43 -0.63201 -0.00553 0.00000 -0.07070 -0.07073 -0.70274 D44 1.07123 0.00108 0.00000 0.00394 0.00385 1.07508 D45 3.04127 0.00136 0.00000 -0.00018 -0.00016 3.04111 D46 -1.15195 0.00158 0.00000 0.00590 0.00583 -1.14612 D47 -1.02481 -0.00046 0.00000 -0.00269 -0.00301 -1.02783 D48 0.94522 -0.00018 0.00000 -0.00681 -0.00702 0.93820 D49 3.03519 0.00004 0.00000 -0.00072 -0.00104 3.03416 D50 -3.09941 -0.00091 0.00000 -0.00493 -0.00492 -3.10433 D51 -1.12938 -0.00063 0.00000 -0.00905 -0.00892 -1.13830 D52 0.96059 -0.00041 0.00000 -0.00297 -0.00294 0.95765 D53 0.00566 -0.00001 0.00000 -0.00128 -0.00128 0.00438 D54 -1.95273 -0.00191 0.00000 -0.03397 -0.03410 -1.98683 D55 2.44639 -0.00463 0.00000 -0.07960 -0.07752 2.36887 D56 -2.43403 0.00464 0.00000 0.07762 0.07557 -2.35845 D57 1.89076 0.00274 0.00000 0.04493 0.04276 1.93352 D58 0.00670 0.00002 0.00000 -0.00069 -0.00066 0.00604 D59 1.95956 0.00191 0.00000 0.03284 0.03296 1.99253 D60 0.00117 0.00002 0.00000 0.00015 0.00015 0.00132 D61 -1.88289 -0.00271 0.00000 -0.04547 -0.04328 -1.92617 D62 2.02823 0.00179 0.00000 0.02632 0.02721 2.05544 D63 -0.00082 0.00000 0.00000 -0.00004 -0.00003 -0.00085 D64 -2.20460 0.00518 0.00000 0.04477 0.04382 -2.16078 D65 -2.02449 -0.00180 0.00000 -0.02719 -0.02803 -2.05252 D66 -0.00082 0.00000 0.00000 -0.00004 -0.00003 -0.00085 D67 2.20555 -0.00524 0.00000 -0.04576 -0.04473 2.16082 D68 0.00109 0.00001 0.00000 0.00005 0.00004 0.00114 D69 1.95065 0.00046 0.00000 0.00207 0.00209 1.95274 D70 -0.04134 0.00086 0.00000 0.00829 0.00826 -0.03308 D71 -2.72798 0.00189 0.00000 0.02244 0.02250 -2.70547 D72 -1.15828 -0.00128 0.00000 -0.01327 -0.01326 -1.17155 D73 3.13291 -0.00088 0.00000 -0.00705 -0.00709 3.12582 D74 0.44627 0.00014 0.00000 0.00710 0.00716 0.45343 D75 0.05443 -0.00108 0.00000 -0.00941 -0.00939 0.04505 D76 -3.11294 0.00030 0.00000 0.00271 0.00274 -3.11020 D77 -0.06160 0.00086 0.00000 0.00790 0.00793 -0.05368 D78 -1.99236 0.00211 0.00000 0.02306 0.02305 -1.96931 D79 1.61866 0.00337 0.00000 0.04065 0.04052 1.65919 D80 1.94283 -0.00154 0.00000 -0.01896 -0.01891 1.92392 D81 0.01207 -0.00030 0.00000 -0.00379 -0.00378 0.00829 D82 -2.66009 0.00097 0.00000 0.01380 0.01369 -2.64640 D83 -1.68644 -0.00292 0.00000 -0.03547 -0.03535 -1.72179 D84 2.66598 -0.00168 0.00000 -0.02031 -0.02022 2.64576 D85 -0.00617 -0.00041 0.00000 -0.00271 -0.00275 -0.00893 D86 -1.96941 0.00066 0.00000 0.00777 0.00781 -1.96159 D87 1.12953 0.00204 0.00000 0.02153 0.02159 1.15111 D88 0.02097 -0.00036 0.00000 -0.00190 -0.00189 0.01908 D89 3.11990 0.00102 0.00000 0.01187 0.01188 3.13179 D90 2.73296 -0.00185 0.00000 -0.02158 -0.02166 2.71130 D91 -0.45129 -0.00047 0.00000 -0.00782 -0.00789 -0.45918 D92 -0.04691 0.00090 0.00000 0.00709 0.00707 -0.03984 D93 3.12846 -0.00021 0.00000 -0.00389 -0.00389 3.12457 Item Value Threshold Converged? Maximum Force 0.022188 0.000015 NO RMS Force 0.003014 0.000010 NO Maximum Displacement 0.144848 0.000060 NO RMS Displacement 0.028122 0.000040 NO Predicted change in Energy=-1.580224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339003 0.163880 0.594250 2 6 0 -0.615295 -0.901409 1.131767 3 6 0 0.711797 -1.060385 0.748964 4 6 0 1.253534 -0.147180 -0.156832 5 6 0 0.801594 1.274740 -0.129875 6 6 0 -0.647476 1.449575 0.286362 7 1 0 -2.403390 0.262366 0.867784 8 1 0 -1.098104 -1.626488 1.802961 9 1 0 1.304482 -1.913043 1.111053 10 1 0 2.292291 -0.295872 -0.497124 11 1 0 1.595451 1.934583 0.290013 12 1 0 -1.011963 1.841420 -0.716366 13 1 0 0.666401 1.640353 -1.197965 14 1 0 -0.940459 2.242518 1.012434 15 6 0 -1.875637 0.421190 -2.295494 16 6 0 -1.353167 -0.655702 -1.413430 17 6 0 -0.002397 -0.869412 -1.778164 18 6 0 0.304411 0.086536 -2.877006 19 1 0 -2.032414 -1.401913 -0.991390 20 1 0 0.559175 -1.801145 -1.685710 21 8 0 -0.838461 0.869023 -3.139206 22 8 0 1.293189 0.339720 -3.545698 23 8 0 -2.952053 0.980678 -2.425784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395535 0.000000 3 C 2.393438 1.390319 0.000000 4 C 2.717007 2.392043 1.395668 0.000000 5 C 2.518039 2.887029 2.496644 1.492257 0.000000 6 C 1.491984 2.498574 2.891630 2.521881 1.517770 7 H 1.103376 2.149730 3.386470 3.819771 3.506016 8 H 2.173576 1.099703 2.169591 3.399903 3.970117 9 H 3.401281 2.170110 1.099732 2.174489 3.457566 10 H 3.819524 3.387332 2.152946 1.103143 2.196331 11 H 3.440780 3.693074 3.156155 2.156458 1.114408 12 H 2.153789 3.331073 3.679540 3.065955 1.988488 13 H 3.068167 3.678443 3.329651 2.150339 1.136999 14 H 2.157417 3.162949 3.702504 3.448397 2.297001 15 C 2.950391 3.883793 4.261292 3.832575 3.547678 16 C 2.168570 2.661363 3.017249 2.938116 3.164983 17 C 2.912483 2.973947 2.633043 2.174327 2.821461 18 C 3.841407 4.229911 3.824794 2.890468 3.034098 19 H 2.333834 2.601254 3.267441 3.615010 3.992278 20 H 3.558457 3.182307 2.549442 2.356948 3.455497 21 O 3.832292 4.628762 4.609097 3.782019 3.451153 22 O 4.909024 5.202056 4.554386 3.423895 3.575440 23 O 3.519900 4.653907 5.260111 4.909905 4.409936 6 7 8 9 10 6 C 0.000000 7 H 2.197897 0.000000 8 H 3.459090 2.479132 0.000000 9 H 3.974602 4.305798 2.516599 0.000000 10 H 3.507516 4.921791 4.307634 2.485406 0.000000 11 H 2.294769 4.372740 4.714390 3.944996 2.465785 12 H 1.136598 2.634200 4.287285 4.775078 3.941342 13 H 1.991455 3.948389 4.774021 4.285480 2.623674 14 H 1.114351 2.466189 3.952087 4.724212 4.378683 15 C 3.038410 3.210931 4.647029 5.212137 4.595644 16 C 2.796334 2.673903 3.369370 3.875180 3.776037 17 C 3.171134 3.747896 3.820758 3.338364 2.689908 18 C 3.573634 4.624559 5.177218 4.571988 3.124378 19 H 3.417848 2.522692 2.954956 3.976983 4.491180 20 H 3.989016 4.422125 3.866251 2.896530 2.585010 21 O 3.479659 4.344307 5.542562 5.513329 4.259012 22 O 4.436512 5.757560 6.180000 5.173045 3.270471 23 O 3.589801 3.415347 5.302521 6.245072 5.731706 11 12 13 14 15 11 H 0.000000 12 H 2.796441 0.000000 13 H 1.778702 1.757632 0.000000 14 H 2.654723 1.776159 2.798297 0.000000 15 C 4.585156 2.292735 3.025374 3.890267 0.000000 16 C 4.278509 2.614945 3.065444 3.801950 1.486846 17 C 3.833126 3.081436 2.661360 4.283865 2.332877 18 C 3.887424 3.079095 2.316153 4.617976 2.280956 19 H 5.092700 3.411183 4.072058 4.299948 2.246992 20 H 4.351207 4.083672 3.477542 5.087248 3.352450 21 O 4.338074 2.616451 2.574485 4.374129 1.410013 22 O 4.165048 3.946384 2.756149 5.420921 3.407507 23 O 5.381940 2.725241 3.877617 4.178527 1.220112 16 17 18 19 20 16 C 0.000000 17 C 1.415373 0.000000 18 C 2.332495 1.488429 0.000000 19 H 1.093767 2.241326 3.351385 0.000000 20 H 2.245712 1.091804 2.246648 2.712526 0.000000 21 O 2.359663 2.360846 1.409677 3.346011 3.346017 22 O 3.541275 2.502942 1.220219 4.540640 2.929443 23 O 2.501807 3.541570 3.407000 2.929158 4.540371 21 22 23 21 O 0.000000 22 O 2.233680 0.000000 23 O 2.233542 4.437016 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 1.430380 -1.368828 0.095369 2 6 0 2.338484 -0.677925 -0.708071 3 6 0 2.329824 0.711919 -0.672771 4 6 0 1.410478 1.347257 0.163313 5 6 0 1.027720 0.710397 1.457430 6 6 0 1.035256 -0.806887 1.419800 7 1 0 1.411705 -2.470305 0.033410 8 1 0 3.010244 -1.219358 -1.389932 9 1 0 2.995364 1.296349 -1.324619 10 1 0 1.370283 2.449665 0.160715 11 1 0 1.478410 1.258266 2.316863 12 1 0 -0.085111 -0.934170 1.562737 13 1 0 -0.093666 0.822863 1.607792 14 1 0 1.485496 -1.395653 2.251916 15 6 0 -1.490863 -1.124471 -0.238451 16 6 0 -0.302527 -0.717741 -1.034151 17 6 0 -0.276837 0.697363 -1.044290 18 6 0 -1.444793 1.156013 -0.243703 19 1 0 0.090206 -1.374920 -1.815305 20 1 0 0.142395 1.337092 -1.823410 21 8 0 -2.133830 0.030569 0.252072 22 8 0 -1.892702 2.244393 0.078385 23 8 0 -1.991976 -2.191512 0.076165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307119 0.8509481 0.6542769 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 469.0488406044 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) = -0.248078890211E-01 A.U. after 13 cycles Convg = 0.9184D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.27D-02 Max=3.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.03D-02 Max=1.40D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.17D-03 Max=5.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.48D-04 Max=6.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.13D-05 Max=1.04D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.47D-05 Max=1.38D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.35D-06 Max=2.00D-05 LinEq1: Iter= 8 NonCon= 56 RMS=3.42D-07 Max=6.32D-06 LinEq1: Iter= 9 NonCon= 9 RMS=8.55D-08 Max=1.50D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.56D-08 Max=1.96D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.79D-09 Max=4.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229954 0.007532294 0.009495771 2 6 -0.000461210 0.001917631 0.005289562 3 6 0.003377399 0.001734618 0.004369746 4 6 0.003537878 0.006559732 0.010002968 5 6 -0.004783945 -0.001954829 -0.018382832 6 6 -0.005382853 -0.002210594 -0.017745163 7 1 -0.001791832 -0.001178036 -0.006236413 8 1 -0.001078308 -0.002070699 -0.003013842 9 1 -0.001202500 -0.002147939 -0.003106077 10 1 -0.002224094 -0.001597196 -0.006368739 11 1 -0.005425777 -0.000797690 0.012181862 12 1 -0.022984406 0.005416673 0.008475580 13 1 0.024114626 -0.000362555 -0.005069750 14 1 0.010998540 -0.002740357 0.007817807 15 6 0.000843815 0.002453638 0.002260739 16 6 0.002365353 -0.006253916 0.004632930 17 6 0.000267444 0.000046811 0.002018110 18 6 0.001008229 0.001590379 0.002305533 19 1 -0.000409945 -0.001360366 -0.003513920 20 1 -0.001750656 -0.002089190 -0.002586391 21 8 -0.000613257 -0.001328166 -0.001332568 22 8 -0.000394379 -0.000672298 -0.000883018 23 8 -0.000240077 -0.000487944 -0.000611897 ------------------------------------------------------------------- Cartesian Forces: Max 0.024114626 RMS 0.006525757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016269101 RMS 0.002227249 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08012 0.00174 0.00497 0.00591 0.00800 Eigenvalues --- 0.01127 0.01185 0.01196 0.01729 0.01768 Eigenvalues --- 0.02262 0.02398 0.02507 0.02688 0.02924 Eigenvalues --- 0.02999 0.03056 0.03327 0.03389 0.03761 Eigenvalues --- 0.03841 0.04411 0.04693 0.04738 0.04930 Eigenvalues --- 0.05259 0.06153 0.06350 0.06681 0.06936 Eigenvalues --- 0.08237 0.11028 0.11142 0.11337 0.11816 Eigenvalues --- 0.13458 0.14139 0.16020 0.16943 0.24293 Eigenvalues --- 0.25120 0.25918 0.30500 0.31974 0.33628 Eigenvalues --- 0.34197 0.34650 0.34895 0.35400 0.35673 Eigenvalues --- 0.36277 0.37209 0.38552 0.38932 0.38977 Eigenvalues --- 0.40010 0.43325 0.50290 0.52891 0.60686 Eigenvalues --- 0.66758 1.17753 1.18694 Eigenvectors required to have negative eigenvalues: R4 R11 R21 R1 R5 1 0.56638 0.56095 -0.16014 -0.13657 0.13579 R7 D84 D82 D29 D1 1 -0.13565 0.13267 -0.12490 -0.12107 0.11919 RFO step: Lambda0=1.154579301D-05 Lambda=-2.08931896D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.02626821 RMS(Int)= 0.00343800 Iteration 2 RMS(Cart)= 0.00235795 RMS(Int)= 0.00048018 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00048015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00043 0.00000 -0.00016 -0.00034 2.63683 R2 2.81944 -0.00050 0.00000 -0.00350 -0.00334 2.81610 R3 2.08508 0.00008 0.00000 -0.00047 -0.00047 2.08461 R4 4.09800 0.00082 0.00000 0.00200 0.00200 4.10001 R5 2.62732 0.00045 0.00000 0.00314 0.00275 2.63007 R6 2.07814 0.00000 0.00000 -0.00019 -0.00019 2.07795 R7 2.63743 0.00044 0.00000 -0.00020 -0.00039 2.63704 R8 2.07819 -0.00001 0.00000 -0.00025 -0.00025 2.07794 R9 2.81996 -0.00051 0.00000 -0.00333 -0.00315 2.81680 R10 2.08464 0.00009 0.00000 -0.00030 -0.00030 2.08434 R11 4.10888 0.00062 0.00000 -0.00379 -0.00381 4.10507 R12 2.86817 0.00080 0.00000 -0.00193 -0.00110 2.86707 R13 2.10593 0.00025 0.00000 0.00451 0.00451 2.11044 R14 2.14862 0.00005 0.00000 -0.00820 -0.00815 2.14047 R15 2.14786 0.00005 0.00000 -0.00800 -0.00792 2.13994 R16 2.10582 0.00025 0.00000 0.00453 0.00453 2.11035 R17 3.32144 0.01627 0.00000 0.24931 0.24889 3.57034 R18 2.80973 0.00027 0.00000 0.00110 0.00108 2.81081 R19 2.66454 0.00001 0.00000 -0.00010 -0.00008 2.66446 R20 2.30568 0.00005 0.00000 0.00023 0.00023 2.30591 R21 2.67467 -0.00042 0.00000 -0.00126 -0.00132 2.67335 R22 2.06692 -0.00017 0.00000 -0.00066 -0.00066 2.06625 R23 2.81272 -0.00037 0.00000 -0.00118 -0.00119 2.81154 R24 2.06321 0.00066 0.00000 0.00133 0.00133 2.06454 R25 2.66390 0.00003 0.00000 0.00018 0.00021 2.66411 R26 2.30588 0.00002 0.00000 0.00013 0.00013 2.30601 A1 2.09086 0.00107 0.00000 0.00464 0.00496 2.09582 A2 2.06339 -0.00020 0.00000 0.00679 0.00624 2.06963 A3 1.64234 -0.00233 0.00000 -0.01800 -0.01805 1.62429 A4 2.00574 0.00026 0.00000 0.00533 0.00497 2.01071 A5 1.70889 0.00060 0.00000 0.00501 0.00511 1.71400 A6 1.83066 -0.00036 0.00000 -0.01920 -0.01913 1.81153 A7 2.06717 -0.00013 0.00000 -0.00026 -0.00028 2.06689 A8 2.10682 -0.00009 0.00000 -0.00067 -0.00086 2.10595 A9 2.10799 0.00017 0.00000 -0.00048 -0.00068 2.10731 A10 2.06506 -0.00017 0.00000 -0.00037 -0.00040 2.06466 A11 2.10881 0.00019 0.00000 -0.00033 -0.00053 2.10828 A12 2.10808 -0.00008 0.00000 -0.00074 -0.00094 2.10715 A13 2.08770 0.00109 0.00000 0.00533 0.00566 2.09336 A14 2.06861 -0.00015 0.00000 0.00699 0.00645 2.07506 A15 1.61321 -0.00178 0.00000 -0.01130 -0.01139 1.60182 A16 2.00335 0.00024 0.00000 0.00513 0.00471 2.00806 A17 1.72647 0.00058 0.00000 0.00392 0.00404 1.73051 A18 1.84327 -0.00098 0.00000 -0.02612 -0.02602 1.81725 A19 1.98653 -0.00004 0.00000 0.00091 0.00058 1.98711 A20 1.93399 0.00104 0.00000 -0.00556 -0.00771 1.92627 A21 1.90228 -0.00004 0.00000 0.00819 0.00711 1.90939 A22 2.10433 -0.00448 0.00000 -0.05924 -0.06032 2.04401 A23 1.67806 0.00359 0.00000 0.05856 0.05868 1.73674 A24 1.82167 0.00086 0.00000 0.01730 0.01887 1.84054 A25 1.98214 -0.00005 0.00000 0.00149 0.00118 1.98332 A26 1.90764 -0.00008 0.00000 0.00651 0.00536 1.91300 A27 1.93571 0.00109 0.00000 -0.00512 -0.00728 1.92843 A28 1.67492 0.00364 0.00000 0.05985 0.06002 1.73494 A29 2.10793 -0.00452 0.00000 -0.06017 -0.06126 2.04666 A30 1.81851 0.00083 0.00000 0.01741 0.01905 1.83756 A31 1.46668 -0.00365 0.00000 -0.05994 -0.06006 1.40662 A32 1.46352 -0.00359 0.00000 -0.05846 -0.05864 1.40488 A33 1.90344 0.00001 0.00000 0.00041 0.00036 1.90379 A34 2.35390 0.00009 0.00000 0.00015 0.00015 2.35405 A35 2.02574 -0.00009 0.00000 -0.00041 -0.00040 2.02533 A36 1.85229 -0.00160 0.00000 -0.02514 -0.02511 1.82719 A37 1.86440 0.00049 0.00000 0.00468 0.00454 1.86895 A38 1.47532 0.00177 0.00000 0.02792 0.02793 1.50325 A39 1.86695 -0.00030 0.00000 -0.00119 -0.00116 1.86579 A40 2.09997 -0.00024 0.00000 -0.00292 -0.00272 2.09725 A41 2.20073 0.00011 0.00000 -0.00145 -0.00176 2.19898 A42 1.88488 -0.00043 0.00000 -0.00352 -0.00356 1.88132 A43 1.79066 -0.00086 0.00000 -0.01322 -0.01321 1.77746 A44 1.49394 0.00196 0.00000 0.02733 0.02740 1.52134 A45 1.86501 0.00050 0.00000 0.00170 0.00171 1.86672 A46 2.21168 -0.00083 0.00000 -0.00852 -0.00869 2.20299 A47 2.09970 -0.00013 0.00000 0.00003 0.00009 2.09978 A48 1.90361 -0.00021 0.00000 -0.00052 -0.00056 1.90305 A49 2.35303 0.00031 0.00000 0.00107 0.00107 2.35410 A50 2.02623 -0.00008 0.00000 -0.00030 -0.00031 2.02593 A51 1.88469 0.00003 0.00000 0.00000 0.00000 1.88469 D1 -0.58218 0.00162 0.00000 0.01100 0.01098 -0.57119 D2 2.61187 0.00282 0.00000 0.04154 0.04152 2.65339 D3 3.09803 -0.00072 0.00000 -0.02433 -0.02437 3.07366 D4 0.00889 0.00047 0.00000 0.00622 0.00617 0.01506 D5 1.19005 0.00113 0.00000 0.00695 0.00701 1.19706 D6 -1.89909 0.00232 0.00000 0.03749 0.03755 -1.86154 D7 0.55476 -0.00147 0.00000 -0.00908 -0.00917 0.54559 D8 2.40198 0.00282 0.00000 0.06676 0.06692 2.46889 D9 -1.88589 0.00439 0.00000 0.08867 0.08895 -1.79694 D10 -3.10854 0.00066 0.00000 0.02557 0.02543 -3.08312 D11 -1.26133 0.00495 0.00000 0.10141 0.10151 -1.15982 D12 0.73399 0.00651 0.00000 0.12332 0.12354 0.85753 D13 -1.17951 0.00066 0.00000 0.00798 0.00784 -1.17167 D14 0.66770 0.00495 0.00000 0.08382 0.08392 0.75162 D15 2.66302 0.00651 0.00000 0.10573 0.10595 2.76897 D16 -2.96784 -0.00060 0.00000 -0.00197 -0.00209 -2.96992 D17 -0.98027 -0.00145 0.00000 -0.01275 -0.01280 -0.99306 D18 1.22071 -0.00075 0.00000 -0.00529 -0.00519 1.21551 D19 -0.85842 0.00011 0.00000 -0.00007 0.00013 -0.85828 D20 1.12915 -0.00073 0.00000 -0.01085 -0.01057 1.11858 D21 -2.95306 -0.00003 0.00000 -0.00339 -0.00297 -2.95603 D22 1.20977 0.00051 0.00000 0.00176 0.00162 1.21139 D23 -3.08584 -0.00034 0.00000 -0.00901 -0.00909 -3.09493 D24 -0.88487 0.00036 0.00000 -0.00156 -0.00149 -0.88636 D25 -0.00225 -0.00001 0.00000 -0.00006 -0.00006 -0.00231 D26 -3.09076 0.00121 0.00000 0.03088 0.03088 -3.05988 D27 3.08685 -0.00122 0.00000 -0.03063 -0.03063 3.05622 D28 -0.00166 0.00001 0.00000 0.00030 0.00031 -0.00135 D29 0.58641 -0.00161 0.00000 -0.01142 -0.01140 0.57501 D30 -3.09513 0.00081 0.00000 0.02520 0.02526 -3.06987 D31 -1.18842 -0.00141 0.00000 -0.01018 -0.01024 -1.19866 D32 -2.60824 -0.00283 0.00000 -0.04233 -0.04231 -2.65055 D33 -0.00660 -0.00040 0.00000 -0.00570 -0.00565 -0.01224 D34 1.90011 -0.00263 0.00000 -0.04109 -0.04114 1.85896 D35 -0.56244 0.00151 0.00000 0.01124 0.01131 -0.55114 D36 1.87553 -0.00434 0.00000 -0.08623 -0.08648 1.78905 D37 -2.41257 -0.00275 0.00000 -0.06379 -0.06394 -2.47651 D38 3.09988 -0.00070 0.00000 -0.02463 -0.02451 3.07537 D39 -0.74533 -0.00654 0.00000 -0.12210 -0.12230 -0.86763 D40 1.24975 -0.00495 0.00000 -0.09966 -0.09976 1.14999 D41 1.14738 0.00002 0.00000 0.00157 0.00168 1.14906 D42 -2.69783 -0.00582 0.00000 -0.09590 -0.09611 -2.79394 D43 -0.70274 -0.00424 0.00000 -0.07346 -0.07357 -0.77632 D44 1.07508 0.00049 0.00000 -0.00074 -0.00076 1.07432 D45 3.04111 0.00050 0.00000 -0.00605 -0.00596 3.03514 D46 -1.14612 0.00075 0.00000 -0.00072 -0.00072 -1.14684 D47 -1.02783 -0.00034 0.00000 -0.00441 -0.00474 -1.03257 D48 0.93820 -0.00033 0.00000 -0.00972 -0.00994 0.92825 D49 3.03416 -0.00008 0.00000 -0.00438 -0.00470 3.02946 D50 -3.10433 -0.00051 0.00000 -0.00288 -0.00289 -3.10722 D51 -1.13830 -0.00050 0.00000 -0.00819 -0.00809 -1.14640 D52 0.95765 -0.00024 0.00000 -0.00285 -0.00285 0.95481 D53 0.00438 -0.00004 0.00000 -0.00148 -0.00147 0.00291 D54 -1.98683 -0.00185 0.00000 -0.04071 -0.04086 -2.02769 D55 2.36887 -0.00381 0.00000 -0.08209 -0.08043 2.28844 D56 -2.35845 0.00376 0.00000 0.07943 0.07781 -2.28064 D57 1.93352 0.00195 0.00000 0.04020 0.03842 1.97195 D58 0.00604 -0.00001 0.00000 -0.00118 -0.00115 0.00490 D59 1.99253 0.00181 0.00000 0.03920 0.03934 2.03186 D60 0.00132 0.00001 0.00000 -0.00004 -0.00005 0.00127 D61 -1.92617 -0.00195 0.00000 -0.04142 -0.03962 -1.96578 D62 2.05544 0.00155 0.00000 0.02969 0.03093 2.08637 D63 -0.00085 0.00000 0.00000 0.00009 0.00009 -0.00076 D64 -2.16078 0.00319 0.00000 0.03632 0.03564 -2.12515 D65 -2.05252 -0.00156 0.00000 -0.03040 -0.03159 -2.08411 D66 -0.00085 0.00000 0.00000 0.00009 0.00009 -0.00076 D67 2.16082 -0.00324 0.00000 -0.03691 -0.03614 2.12468 D68 0.00114 0.00000 0.00000 -0.00012 -0.00012 0.00102 D69 1.95274 0.00027 0.00000 0.00068 0.00072 1.95346 D70 -0.03308 0.00058 0.00000 0.00747 0.00745 -0.02564 D71 -2.70547 0.00135 0.00000 0.01819 0.01826 -2.68721 D72 -1.17155 -0.00086 0.00000 -0.01087 -0.01084 -1.18239 D73 3.12582 -0.00055 0.00000 -0.00408 -0.00412 3.12170 D74 0.45343 0.00023 0.00000 0.00664 0.00670 0.46012 D75 0.04505 -0.00070 0.00000 -0.00846 -0.00843 0.03662 D76 -3.11020 0.00019 0.00000 0.00066 0.00070 -3.10950 D77 -0.05368 0.00057 0.00000 0.00780 0.00782 -0.04586 D78 -1.96931 0.00151 0.00000 0.02363 0.02362 -1.94569 D79 1.65919 0.00245 0.00000 0.03739 0.03729 1.69648 D80 1.92392 -0.00116 0.00000 -0.01931 -0.01928 1.90465 D81 0.00829 -0.00022 0.00000 -0.00348 -0.00347 0.00482 D82 -2.64640 0.00072 0.00000 0.01028 0.01020 -2.63620 D83 -1.72179 -0.00213 0.00000 -0.03133 -0.03123 -1.75302 D84 2.64576 -0.00119 0.00000 -0.01551 -0.01542 2.63034 D85 -0.00893 -0.00025 0.00000 -0.00174 -0.00176 -0.01068 D86 -1.96159 0.00046 0.00000 0.00732 0.00732 -1.95427 D87 1.15111 0.00140 0.00000 0.01908 0.01910 1.17021 D88 0.01908 -0.00020 0.00000 -0.00160 -0.00159 0.01749 D89 3.13179 0.00074 0.00000 0.01017 0.01019 -3.14121 D90 2.71130 -0.00132 0.00000 -0.01721 -0.01727 2.69403 D91 -0.45918 -0.00038 0.00000 -0.00545 -0.00549 -0.46467 D92 -0.03984 0.00056 0.00000 0.00629 0.00627 -0.03357 D93 3.12457 -0.00019 0.00000 -0.00303 -0.00305 3.12152 Item Value Threshold Converged? Maximum Force 0.016269 0.000015 NO RMS Force 0.002227 0.000010 NO Maximum Displacement 0.135128 0.000060 NO RMS Displacement 0.026764 0.000040 NO Predicted change in Energy=-1.170631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340481 0.181247 0.588913 2 6 0 -0.618893 -0.884976 1.126953 3 6 0 0.709553 -1.045948 0.744389 4 6 0 1.252379 -0.133430 -0.161127 5 6 0 0.797019 1.285860 -0.150323 6 6 0 -0.651151 1.462429 0.266199 7 1 0 -2.410865 0.273757 0.839130 8 1 0 -1.110818 -1.624839 1.774828 9 1 0 1.291806 -1.914814 1.083766 10 1 0 2.282093 -0.290831 -0.523738 11 1 0 1.554331 1.933205 0.354315 12 1 0 -1.070029 1.887363 -0.696256 13 1 0 0.733665 1.668772 -1.214440 14 1 0 -0.868953 2.230917 1.046658 15 6 0 -1.872215 0.405087 -2.278769 16 6 0 -1.347372 -0.677124 -1.403685 17 6 0 0.002801 -0.884905 -1.771334 18 6 0 0.306762 0.074707 -2.866919 19 1 0 -2.025727 -1.431560 -0.995988 20 1 0 0.556839 -1.823040 -1.690600 21 8 0 -0.839092 0.853752 -3.126928 22 8 0 1.291483 0.327051 -3.542006 23 8 0 -2.950627 0.961353 -2.407493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395353 0.000000 3 C 2.394331 1.391775 0.000000 4 C 2.717445 2.392830 1.395461 0.000000 5 C 2.517051 2.889424 2.499098 1.490588 0.000000 6 C 1.490218 2.500450 2.893465 2.520476 1.517189 7 H 1.103126 2.153292 3.389337 3.819119 3.506264 8 H 2.172806 1.099604 2.170408 3.399548 3.977212 9 H 3.401072 2.170991 1.099601 2.173625 3.465848 10 H 3.818886 3.390208 2.156671 1.102983 2.197917 11 H 3.391803 3.641706 3.121083 2.151240 1.116797 12 H 2.153053 3.348654 3.721114 3.124667 2.036103 13 H 3.125203 3.719297 3.347731 2.150921 1.132687 14 H 2.152445 3.126943 3.649780 3.398372 2.258618 15 C 2.925141 3.851496 4.232082 3.812806 3.525741 16 C 2.169631 2.641593 2.996864 2.932279 3.165854 17 C 2.917508 2.964216 2.618072 2.172309 2.823239 18 C 3.829822 4.210563 3.802585 2.873816 3.014488 19 H 2.362757 2.604768 3.264869 3.623274 4.008418 20 H 3.579549 3.193888 2.560541 2.382823 3.477844 21 O 3.809348 4.600780 4.581950 3.760951 3.423997 22 O 4.900305 5.188230 4.538387 3.412318 3.559119 23 O 3.489926 4.619332 5.230730 4.889782 4.386909 6 7 8 9 10 6 C 0.000000 7 H 2.199496 0.000000 8 H 3.466768 2.484013 0.000000 9 H 3.981114 4.308069 2.516795 0.000000 10 H 3.507397 4.919351 4.309852 2.490393 0.000000 11 H 2.256888 4.325690 4.666964 3.925336 2.499389 12 H 1.132408 2.599803 4.294588 4.816980 4.001376 13 H 2.037789 4.006405 4.815155 4.293642 2.591282 14 H 1.116749 2.500208 3.931360 4.675184 4.330640 15 C 3.014272 3.166810 4.596953 5.167166 4.563190 16 C 2.801950 2.658084 3.325217 3.832042 3.754536 17 C 3.176346 3.739358 3.789844 3.297551 2.665444 18 C 3.558061 4.599990 5.142354 4.531712 3.086429 19 H 3.443509 2.534580 2.924353 3.945242 4.481249 20 H 4.010313 4.427568 3.850916 2.871534 2.585679 21 O 3.452408 4.305401 5.499497 5.471346 4.222376 22 O 4.423272 5.736251 6.152207 5.140401 3.236206 23 O 3.561924 3.362245 5.250247 6.201569 5.700689 11 12 13 14 15 11 H 0.000000 12 H 2.827201 0.000000 13 H 1.790087 1.889341 0.000000 14 H 2.537770 1.787795 2.827889 0.000000 15 C 4.583611 2.311924 3.085499 3.924113 0.000000 16 C 4.280684 2.674691 3.141617 3.832724 1.487418 17 C 3.855823 3.161049 2.713956 4.290616 2.331792 18 C 3.922599 3.145322 2.335374 4.620350 2.281010 19 H 5.095270 3.466764 4.156203 4.350204 2.245521 20 H 4.391588 4.171632 3.528562 5.095099 3.348252 21 O 4.360361 2.651387 2.606805 4.395031 1.409971 22 O 4.222575 4.013677 2.743891 5.417382 3.407468 23 O 5.372776 2.706007 3.936727 4.228040 1.220236 16 17 18 19 20 16 C 0.000000 17 C 1.414675 0.000000 18 C 2.332908 1.487801 0.000000 19 H 1.093415 2.239401 3.348093 0.000000 20 H 2.240862 1.092508 2.246711 2.702848 0.000000 21 O 2.360402 2.359946 1.409786 3.342403 3.343183 22 O 3.541799 2.502962 1.220285 4.536387 2.930921 23 O 2.502531 3.540636 3.407021 2.928108 4.535316 21 22 23 21 O 0.000000 22 O 2.233619 0.000000 23 O 2.233326 4.436773 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 1.427041 -1.363778 0.101734 2 6 0 2.325664 -0.669963 -0.709503 3 6 0 2.311111 0.721313 -0.675207 4 6 0 1.395552 1.352685 0.167664 5 6 0 1.010252 0.714851 1.458619 6 6 0 1.025402 -0.801825 1.422206 7 1 0 1.391165 -2.463908 0.028834 8 1 0 2.973667 -1.208014 -1.416413 9 1 0 2.947913 1.307853 -1.353128 10 1 0 1.328106 2.453494 0.152125 11 1 0 1.538967 1.208863 2.309294 12 1 0 -0.074573 -1.002235 1.601761 13 1 0 -0.093146 0.886437 1.648493 14 1 0 1.559454 -1.328127 2.249807 15 6 0 -1.468965 -1.130781 -0.237842 16 6 0 -0.293780 -0.712785 -1.048170 17 6 0 -0.279521 0.701811 -1.052754 18 6 0 -1.442032 1.150070 -0.239621 19 1 0 0.084631 -1.361780 -1.842630 20 1 0 0.118883 1.340850 -1.844256 21 8 0 -2.119457 0.017985 0.257347 22 8 0 -1.899923 2.233996 0.083699 23 8 0 -1.960547 -2.202358 0.076874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268874 0.8587692 0.6601252 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 469.4298442655 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) = -0.365558234521E-01 A.U. after 15 cycles Convg = 0.2707D-08 -V/T = 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.64D-01 Max=4.79D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.23D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.88D-03 Max=1.33D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.08D-03 Max=5.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.33D-04 Max=6.34D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.91D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.42D-05 Max=1.38D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.21D-06 Max=2.07D-05 LinEq1: Iter= 8 NonCon= 56 RMS=3.20D-07 Max=5.77D-06 LinEq1: Iter= 9 NonCon= 9 RMS=8.08D-08 Max=1.28D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.26D-08 Max=1.00D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.62D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001351498 0.004387060 0.007016709 2 6 -0.000332651 0.001942275 0.004434354 3 6 0.002810590 0.001787517 0.003610307 4 6 0.002778150 0.003729043 0.007153294 5 6 -0.003660432 -0.000966458 -0.013238872 6 6 -0.003610330 -0.001138703 -0.012927654 7 1 -0.001354380 -0.000896551 -0.005228524 8 1 -0.000667225 -0.001443709 -0.002122501 9 1 -0.000924124 -0.001475950 -0.002140155 10 1 -0.001914357 -0.001242167 -0.005080611 11 1 -0.003967061 -0.001197133 0.008114835 12 1 -0.016003153 0.004221203 0.006703189 13 1 0.017285091 0.000045794 -0.002934426 14 1 0.007507627 -0.002635621 0.005094747 15 6 0.000497781 0.001419577 0.001338840 16 6 0.001396721 -0.003888318 0.002810943 17 6 0.000354343 -0.000441248 0.001542834 18 6 0.000459828 0.001227728 0.001450307 19 1 -0.000226708 -0.000887840 -0.002205418 20 1 -0.001062516 -0.001075209 -0.001763616 21 8 -0.000360917 -0.000786754 -0.000797782 22 8 -0.000241609 -0.000445805 -0.000537252 23 8 -0.000116168 -0.000238733 -0.000293547 ------------------------------------------------------------------- Cartesian Forces: Max 0.017285091 RMS 0.004638746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011296323 RMS 0.001551241 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07736 0.00179 0.00498 0.00648 0.00800 Eigenvalues --- 0.01134 0.01174 0.01191 0.01717 0.01778 Eigenvalues --- 0.02230 0.02390 0.02407 0.02880 0.02948 Eigenvalues --- 0.03083 0.03116 0.03324 0.03384 0.03747 Eigenvalues --- 0.03827 0.04419 0.04508 0.04758 0.04918 Eigenvalues --- 0.05433 0.06007 0.06500 0.06659 0.06871 Eigenvalues --- 0.08264 0.11054 0.11144 0.11351 0.11774 Eigenvalues --- 0.13033 0.14152 0.16051 0.16902 0.25349 Eigenvalues --- 0.25485 0.25855 0.30784 0.32030 0.33637 Eigenvalues --- 0.34147 0.34480 0.34789 0.35395 0.35700 Eigenvalues --- 0.36302 0.37207 0.38554 0.38914 0.39174 Eigenvalues --- 0.40081 0.43400 0.50226 0.52932 0.60646 Eigenvalues --- 0.66759 1.17708 1.18648 Eigenvectors required to have negative eigenvalues: R4 R11 R21 R1 R7 1 0.56626 0.56233 -0.15834 -0.13611 -0.13545 R5 D84 D82 D29 D1 1 0.13480 0.13414 -0.12720 -0.12094 0.11929 RFO step: Lambda0=4.920175259D-06 Lambda=-1.36173083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.02525392 RMS(Int)= 0.00354316 Iteration 2 RMS(Cart)= 0.00244137 RMS(Int)= 0.00041752 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00041748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00023 0.00000 -0.00096 -0.00113 2.63571 R2 2.81610 -0.00015 0.00000 -0.00149 -0.00132 2.81478 R3 2.08461 0.00005 0.00000 -0.00060 -0.00060 2.08401 R4 4.10001 0.00057 0.00000 0.00273 0.00272 4.10272 R5 2.63007 0.00048 0.00000 0.00365 0.00330 2.63337 R6 2.07795 0.00002 0.00000 -0.00008 -0.00008 2.07787 R7 2.63704 0.00023 0.00000 -0.00095 -0.00112 2.63592 R8 2.07794 0.00002 0.00000 -0.00011 -0.00011 2.07784 R9 2.81680 -0.00016 0.00000 -0.00147 -0.00129 2.81551 R10 2.08434 0.00006 0.00000 -0.00044 -0.00044 2.08390 R11 4.10507 0.00039 0.00000 -0.00202 -0.00205 4.10302 R12 2.86707 0.00073 0.00000 0.00056 0.00159 2.86866 R13 2.11044 0.00028 0.00000 0.00542 0.00542 2.11586 R14 2.14047 -0.00005 0.00000 -0.00759 -0.00746 2.13301 R15 2.13994 -0.00005 0.00000 -0.00738 -0.00724 2.13271 R16 2.11035 0.00028 0.00000 0.00544 0.00544 2.11579 R17 3.57034 0.01130 0.00000 0.25154 0.25094 3.82128 R18 2.81081 0.00013 0.00000 0.00068 0.00068 2.81149 R19 2.66446 0.00001 0.00000 -0.00013 -0.00011 2.66434 R20 2.30591 0.00002 0.00000 0.00021 0.00021 2.30612 R21 2.67335 -0.00015 0.00000 -0.00226 -0.00235 2.67100 R22 2.06625 -0.00007 0.00000 -0.00052 -0.00052 2.06573 R23 2.81154 -0.00014 0.00000 -0.00027 -0.00027 2.81127 R24 2.06454 0.00025 0.00000 0.00045 0.00045 2.06499 R25 2.66411 0.00002 0.00000 -0.00005 -0.00004 2.66407 R26 2.30601 0.00001 0.00000 0.00014 0.00014 2.30615 A1 2.09582 0.00050 0.00000 0.00081 0.00113 2.09695 A2 2.06963 0.00002 0.00000 0.00967 0.00922 2.07885 A3 1.62429 -0.00119 0.00000 -0.00824 -0.00828 1.61600 A4 2.01071 0.00016 0.00000 0.00427 0.00388 2.01460 A5 1.71400 0.00032 0.00000 0.00531 0.00544 1.71944 A6 1.81153 -0.00051 0.00000 -0.02776 -0.02770 1.78382 A7 2.06689 -0.00005 0.00000 -0.00076 -0.00076 2.06613 A8 2.10595 -0.00005 0.00000 0.00017 -0.00007 2.10589 A9 2.10731 0.00002 0.00000 -0.00177 -0.00201 2.10530 A10 2.06466 -0.00007 0.00000 -0.00054 -0.00054 2.06412 A11 2.10828 0.00003 0.00000 -0.00182 -0.00206 2.10622 A12 2.10715 -0.00004 0.00000 -0.00005 -0.00028 2.10686 A13 2.09336 0.00053 0.00000 0.00150 0.00182 2.09518 A14 2.07506 0.00004 0.00000 0.00908 0.00868 2.08374 A15 1.60182 -0.00087 0.00000 -0.00233 -0.00240 1.59942 A16 2.00806 0.00015 0.00000 0.00447 0.00401 2.01207 A17 1.73051 0.00029 0.00000 0.00334 0.00348 1.73398 A18 1.81725 -0.00086 0.00000 -0.03233 -0.03227 1.78498 A19 1.98711 -0.00004 0.00000 -0.00029 -0.00062 1.98649 A20 1.92627 0.00010 0.00000 -0.01413 -0.01585 1.91042 A21 1.90939 0.00012 0.00000 0.00839 0.00717 1.91656 A22 2.04401 -0.00280 0.00000 -0.05267 -0.05371 1.99031 A23 1.73674 0.00249 0.00000 0.05947 0.05960 1.79635 A24 1.84054 0.00065 0.00000 0.01319 0.01452 1.85505 A25 1.98332 -0.00004 0.00000 0.00043 0.00012 1.98344 A26 1.91300 0.00007 0.00000 0.00689 0.00561 1.91860 A27 1.92843 0.00013 0.00000 -0.01411 -0.01583 1.91261 A28 1.73494 0.00253 0.00000 0.06058 0.06074 1.79569 A29 2.04666 -0.00283 0.00000 -0.05357 -0.05462 1.99204 A30 1.83756 0.00064 0.00000 0.01377 0.01514 1.85270 A31 1.40662 -0.00253 0.00000 -0.06059 -0.06072 1.34590 A32 1.40488 -0.00249 0.00000 -0.05946 -0.05963 1.34525 A33 1.90379 0.00001 0.00000 0.00010 0.00007 1.90386 A34 2.35405 0.00003 0.00000 0.00003 0.00004 2.35408 A35 2.02533 -0.00004 0.00000 -0.00010 -0.00009 2.02524 A36 1.82719 -0.00110 0.00000 -0.02580 -0.02579 1.80140 A37 1.86895 0.00028 0.00000 0.00329 0.00319 1.87214 A38 1.50325 0.00117 0.00000 0.02354 0.02354 1.52680 A39 1.86579 -0.00013 0.00000 -0.00017 -0.00015 1.86564 A40 2.09725 -0.00013 0.00000 -0.00107 -0.00089 2.09636 A41 2.19898 0.00000 0.00000 -0.00107 -0.00129 2.19769 A42 1.88132 -0.00020 0.00000 -0.00255 -0.00257 1.87875 A43 1.77746 -0.00060 0.00000 -0.01406 -0.01408 1.76337 A44 1.52134 0.00122 0.00000 0.02138 0.02141 1.54275 A45 1.86672 0.00020 0.00000 0.00076 0.00078 1.86750 A46 2.20299 -0.00047 0.00000 -0.00493 -0.00506 2.19794 A47 2.09978 -0.00003 0.00000 0.00040 0.00048 2.10027 A48 1.90305 -0.00009 0.00000 -0.00012 -0.00015 1.90290 A49 2.35410 0.00013 0.00000 0.00025 0.00025 2.35434 A50 2.02593 -0.00004 0.00000 -0.00001 -0.00001 2.02592 A51 1.88469 0.00002 0.00000 -0.00027 -0.00028 1.88441 D1 -0.57119 0.00077 0.00000 0.00073 0.00063 -0.57056 D2 2.65339 0.00183 0.00000 0.03311 0.03306 2.68645 D3 3.07366 -0.00078 0.00000 -0.03277 -0.03289 3.04076 D4 0.01506 0.00028 0.00000 -0.00038 -0.00047 0.01459 D5 1.19706 0.00052 0.00000 0.00211 0.00219 1.19925 D6 -1.86154 0.00157 0.00000 0.03450 0.03461 -1.82692 D7 0.54559 -0.00070 0.00000 0.00043 0.00043 0.54603 D8 2.46889 0.00241 0.00000 0.07857 0.07879 2.54768 D9 -1.79694 0.00331 0.00000 0.09118 0.09124 -1.70570 D10 -3.08312 0.00077 0.00000 0.03438 0.03429 -3.04882 D11 -1.15982 0.00387 0.00000 0.11252 0.11265 -1.04717 D12 0.85753 0.00477 0.00000 0.12514 0.12510 0.98263 D13 -1.17167 0.00040 0.00000 0.00673 0.00664 -1.16504 D14 0.75162 0.00351 0.00000 0.08487 0.08499 0.83662 D15 2.76897 0.00440 0.00000 0.09749 0.09744 2.86642 D16 -2.96992 -0.00025 0.00000 0.00044 0.00031 -2.96961 D17 -0.99306 -0.00077 0.00000 -0.00991 -0.00995 -1.00301 D18 1.21551 -0.00034 0.00000 -0.00275 -0.00270 1.21281 D19 -0.85828 0.00007 0.00000 0.00041 0.00059 -0.85769 D20 1.11858 -0.00045 0.00000 -0.00994 -0.00967 1.10891 D21 -2.95603 -0.00002 0.00000 -0.00278 -0.00242 -2.95845 D22 1.21139 0.00021 0.00000 -0.00138 -0.00151 1.20988 D23 -3.09493 -0.00031 0.00000 -0.01173 -0.01177 -3.10670 D24 -0.88636 0.00011 0.00000 -0.00457 -0.00452 -0.89088 D25 -0.00231 -0.00001 0.00000 0.00010 0.00010 -0.00221 D26 -3.05988 0.00107 0.00000 0.03263 0.03263 -3.02725 D27 3.05622 -0.00107 0.00000 -0.03221 -0.03222 3.02400 D28 -0.00135 0.00001 0.00000 0.00031 0.00031 -0.00104 D29 0.57501 -0.00078 0.00000 -0.00147 -0.00136 0.57365 D30 -3.06987 0.00083 0.00000 0.03284 0.03295 -3.03692 D31 -1.19866 -0.00067 0.00000 -0.00419 -0.00425 -1.20292 D32 -2.65055 -0.00185 0.00000 -0.03406 -0.03399 -2.68454 D33 -0.01224 -0.00025 0.00000 0.00025 0.00032 -0.01192 D34 1.85896 -0.00175 0.00000 -0.03678 -0.03689 1.82208 D35 -0.55114 0.00075 0.00000 0.00205 0.00204 -0.54910 D36 1.78905 -0.00324 0.00000 -0.08813 -0.08816 1.70089 D37 -2.47651 -0.00233 0.00000 -0.07535 -0.07557 -2.55208 D38 3.07537 -0.00076 0.00000 -0.03232 -0.03226 3.04311 D39 -0.86763 -0.00475 0.00000 -0.12249 -0.12246 -0.99009 D40 1.14999 -0.00384 0.00000 -0.10972 -0.10987 1.04013 D41 1.14906 0.00003 0.00000 0.00166 0.00174 1.15080 D42 -2.79394 -0.00396 0.00000 -0.08851 -0.08846 -2.88240 D43 -0.77632 -0.00306 0.00000 -0.07574 -0.07587 -0.85219 D44 1.07432 0.00015 0.00000 -0.00461 -0.00458 1.06974 D45 3.03514 0.00005 0.00000 -0.01077 -0.01064 3.02450 D46 -1.14684 0.00023 0.00000 -0.00670 -0.00665 -1.15349 D47 -1.03257 -0.00025 0.00000 -0.00610 -0.00640 -1.03897 D48 0.92825 -0.00035 0.00000 -0.01226 -0.01246 0.91579 D49 3.02946 -0.00017 0.00000 -0.00819 -0.00847 3.02099 D50 -3.10722 -0.00024 0.00000 -0.00175 -0.00181 -3.10902 D51 -1.14640 -0.00034 0.00000 -0.00792 -0.00786 -1.15426 D52 0.95481 -0.00015 0.00000 -0.00385 -0.00388 0.95093 D53 0.00291 -0.00004 0.00000 -0.00158 -0.00158 0.00133 D54 -2.02769 -0.00156 0.00000 -0.04432 -0.04451 -2.07220 D55 2.28844 -0.00279 0.00000 -0.07760 -0.07643 2.21202 D56 -2.28064 0.00272 0.00000 0.07433 0.07318 -2.20746 D57 1.97195 0.00121 0.00000 0.03159 0.03024 2.00219 D58 0.00490 -0.00002 0.00000 -0.00169 -0.00167 0.00322 D59 2.03186 0.00151 0.00000 0.04232 0.04250 2.07436 D60 0.00127 0.00000 0.00000 -0.00042 -0.00044 0.00083 D61 -1.96578 -0.00124 0.00000 -0.03370 -0.03235 -1.99814 D62 2.08637 0.00125 0.00000 0.03301 0.03439 2.12075 D63 -0.00076 0.00000 0.00000 0.00031 0.00030 -0.00046 D64 -2.12515 0.00178 0.00000 0.02795 0.02750 -2.09764 D65 -2.08411 -0.00125 0.00000 -0.03328 -0.03462 -2.11873 D66 -0.00076 0.00000 0.00000 0.00031 0.00030 -0.00046 D67 2.12468 -0.00180 0.00000 -0.02785 -0.02734 2.09734 D68 0.00102 -0.00001 0.00000 -0.00041 -0.00040 0.00062 D69 1.95346 0.00013 0.00000 -0.00116 -0.00109 1.95237 D70 -0.02564 0.00036 0.00000 0.00668 0.00666 -0.01898 D71 -2.68721 0.00082 0.00000 0.01116 0.01122 -2.67599 D72 -1.18239 -0.00050 0.00000 -0.00819 -0.00816 -1.19054 D73 3.12170 -0.00027 0.00000 -0.00036 -0.00040 3.12130 D74 0.46012 0.00019 0.00000 0.00412 0.00416 0.46428 D75 0.03662 -0.00042 0.00000 -0.00772 -0.00769 0.02892 D76 -3.10950 0.00008 0.00000 -0.00217 -0.00212 -3.11163 D77 -0.04586 0.00036 0.00000 0.00826 0.00827 -0.03759 D78 -1.94569 0.00103 0.00000 0.02500 0.02499 -1.92070 D79 1.69648 0.00161 0.00000 0.03221 0.03215 1.72863 D80 1.90465 -0.00082 0.00000 -0.01972 -0.01970 1.88495 D81 0.00482 -0.00015 0.00000 -0.00298 -0.00298 0.00184 D82 -2.63620 0.00042 0.00000 0.00423 0.00418 -2.63202 D83 -1.75302 -0.00137 0.00000 -0.02450 -0.02443 -1.77745 D84 2.63034 -0.00070 0.00000 -0.00777 -0.00771 2.62263 D85 -0.01068 -0.00013 0.00000 -0.00055 -0.00055 -0.01123 D86 -1.95427 0.00029 0.00000 0.00681 0.00679 -1.94748 D87 1.17021 0.00086 0.00000 0.01581 0.01580 1.18601 D88 0.01749 -0.00010 0.00000 -0.00164 -0.00163 0.01586 D89 -3.14121 0.00047 0.00000 0.00736 0.00738 -3.13383 D90 2.69403 -0.00079 0.00000 -0.01019 -0.01022 2.68381 D91 -0.46467 -0.00022 0.00000 -0.00118 -0.00121 -0.46588 D92 -0.03357 0.00033 0.00000 0.00585 0.00582 -0.02775 D93 3.12152 -0.00012 0.00000 -0.00126 -0.00129 3.12023 Item Value Threshold Converged? Maximum Force 0.011296 0.000015 NO RMS Force 0.001551 0.000010 NO Maximum Displacement 0.133812 0.000060 NO RMS Displacement 0.025776 0.000040 NO Predicted change in Energy=-7.860762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342353 0.195015 0.580401 2 6 0 -0.620668 -0.865314 1.128320 3 6 0 0.709556 -1.028516 0.746526 4 6 0 1.250380 -0.123639 -0.166911 5 6 0 0.793571 1.294500 -0.171659 6 6 0 -0.655228 1.473252 0.244801 7 1 0 -2.420092 0.279786 0.798304 8 1 0 -1.118806 -1.616378 1.758243 9 1 0 1.281892 -1.909941 1.069821 10 1 0 2.267656 -0.292069 -0.557859 11 1 0 1.516096 1.921065 0.410603 12 1 0 -1.125636 1.933678 -0.671941 13 1 0 0.804475 1.696391 -1.226370 14 1 0 -0.805461 2.209301 1.074998 15 6 0 -1.870195 0.390746 -2.263299 16 6 0 -1.343005 -0.698779 -1.398151 17 6 0 0.006244 -0.900353 -1.767863 18 6 0 0.307775 0.066597 -2.857457 19 1 0 -2.019757 -1.460003 -1.001290 20 1 0 0.556689 -1.841698 -1.697370 21 8 0 -0.840599 0.843156 -3.113654 22 8 0 1.289804 0.321200 -3.535747 23 8 0 -2.949832 0.946036 -2.386900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394755 0.000000 3 C 2.394777 1.393520 0.000000 4 C 2.717035 2.393434 1.394869 0.000000 5 C 2.517268 2.890470 2.499305 1.489904 0.000000 6 C 1.489517 2.500139 2.893649 2.520101 1.518028 7 H 1.102809 2.158261 3.392496 3.816642 3.506865 8 H 2.172194 1.099563 2.170727 3.398165 3.981823 9 H 3.399564 2.171268 1.099545 2.172872 3.471048 10 H 3.816419 3.393262 2.161354 1.102751 2.199836 11 H 3.343473 3.583963 3.076260 2.141247 1.119667 12 H 2.153666 3.366050 3.762256 3.183247 2.083792 13 H 3.182361 3.760044 3.365478 2.152625 1.128738 14 H 2.142482 3.080625 3.589795 3.348347 2.224392 15 C 2.898889 3.826498 4.210519 3.794394 3.505336 16 C 2.171068 2.632976 2.986867 2.927863 3.168975 17 C 2.921111 2.963465 2.614044 2.171222 2.825798 18 C 3.815532 4.197248 3.788060 2.857225 2.992868 19 H 2.387406 2.616552 3.269586 3.629856 4.023729 20 H 3.597610 3.213102 2.580167 2.403173 3.495661 21 O 3.783899 4.578383 4.561483 3.740345 3.395521 22 O 4.887418 5.177958 4.527283 3.398307 3.537039 23 O 3.457296 4.589419 5.206567 4.869737 4.363690 6 7 8 9 10 6 C 0.000000 7 H 2.201243 0.000000 8 H 3.471487 2.492040 0.000000 9 H 3.984857 4.309676 2.514648 0.000000 10 H 3.507687 4.913367 4.311176 2.497715 0.000000 11 H 2.223213 4.282252 4.612195 3.894358 2.529965 12 H 1.128579 2.563707 4.302178 4.858326 4.059729 13 H 2.084434 4.062499 4.856064 4.301866 2.557690 14 H 1.119627 2.531130 3.898824 4.617924 4.285688 15 C 2.989738 3.112573 4.556965 5.132105 4.527314 16 C 2.808923 2.634790 3.294704 3.801037 3.729393 17 C 3.181566 3.723580 3.769861 3.270931 2.635925 18 C 3.539782 4.566322 5.115880 4.503234 3.042684 19 H 3.466795 2.534891 2.907093 3.923370 4.465715 20 H 4.028606 4.426094 3.846987 2.861454 2.574343 21 O 3.422076 4.256242 5.464621 5.439299 4.181157 22 O 4.404874 5.705177 6.130411 5.117549 3.193761 23 O 3.531149 3.296974 5.205845 6.165469 5.665728 11 12 13 14 15 11 H 0.000000 12 H 2.854963 0.000000 13 H 1.799045 2.022134 0.000000 14 H 2.431898 1.797297 2.855042 0.000000 15 C 4.578056 2.338253 3.151792 3.947788 0.000000 16 C 4.278976 2.739427 3.221493 3.855171 1.487775 17 C 3.871146 3.242519 2.770103 4.290766 2.330970 18 C 3.947063 3.212030 2.358683 4.614616 2.280713 19 H 5.091888 3.524910 4.241435 4.387400 2.245063 20 H 4.418416 4.258543 3.577892 5.094317 3.345721 21 O 4.374505 2.689321 2.645018 4.405950 1.409910 22 O 4.264323 4.078703 2.731285 5.405000 3.407279 23 O 5.359219 2.691507 4.000586 4.263672 1.220345 16 17 18 19 20 16 C 0.000000 17 C 1.413433 0.000000 18 C 2.332477 1.487660 0.000000 19 H 1.093140 2.237303 3.345635 0.000000 20 H 2.237103 1.092743 2.247076 2.695977 0.000000 21 O 2.360705 2.359687 1.409767 3.340215 3.341663 22 O 3.541378 2.503025 1.220361 4.533139 2.931760 23 O 2.502985 3.539880 3.406882 2.928135 4.532395 21 22 23 21 O 0.000000 22 O 2.233655 0.000000 23 O 2.233299 4.436754 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 1.419288 -1.359370 0.106953 2 6 0 2.318724 -0.666403 -0.703081 3 6 0 2.300932 0.726648 -0.671628 4 6 0 1.381713 1.356737 0.167231 5 6 0 0.991650 0.721582 1.457287 6 6 0 1.011433 -0.795955 1.424100 7 1 0 1.355978 -2.457031 0.021393 8 1 0 2.948009 -1.202317 -1.428226 9 1 0 2.916293 1.311466 -1.370425 10 1 0 1.282444 2.454500 0.133765 11 1 0 1.593483 1.167430 2.289555 12 1 0 -0.062289 -1.066478 1.642341 13 1 0 -0.088445 0.954984 1.687436 14 1 0 1.622032 -1.263747 2.237676 15 6 0 -1.450298 -1.135822 -0.238097 16 6 0 -0.289046 -0.708396 -1.064098 17 6 0 -0.283334 0.705025 -1.064474 18 6 0 -1.438812 1.144862 -0.237100 19 1 0 0.078275 -1.351366 -1.868224 20 1 0 0.097975 1.344535 -1.864297 21 8 0 -2.105582 0.007719 0.262666 22 8 0 -1.902777 2.225378 0.089244 23 8 0 -1.931299 -2.211275 0.080146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241013 0.8661686 0.6653922 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 469.7977589456 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) = -0.444510706212E-01 A.U. after 15 cycles Convg = 0.2406D-08 -V/T = 0.9991 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.64D-01 Max=4.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=3.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.63D-03 Max=1.27D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-04 Max=6.11D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.77D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.39D-05 Max=1.34D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.16D-06 Max=2.08D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.10D-07 Max=4.96D-06 LinEq1: Iter= 9 NonCon= 9 RMS=7.41D-08 Max=1.06D-06 LinEq1: Iter= 10 NonCon= 2 RMS=1.47D-08 Max=2.00D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.61D-09 Max=4.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727888 0.002404243 0.004559184 2 6 -0.000305527 0.001452208 0.003106790 3 6 0.002011075 0.001339524 0.002460820 4 6 0.001924055 0.001993312 0.004516158 5 6 -0.002593136 -0.000626512 -0.008145567 6 6 -0.001927035 -0.000778232 -0.008124461 7 1 -0.000881207 -0.000684400 -0.003876865 8 1 -0.000340360 -0.000843007 -0.001223308 9 1 -0.000574013 -0.000852350 -0.001212503 10 1 -0.001478505 -0.000937185 -0.003575662 11 1 -0.002508302 -0.000947520 0.004580837 12 1 -0.010126574 0.003021362 0.004782743 13 1 0.011298399 0.000256216 -0.001464961 14 1 0.004419557 -0.001878755 0.002780266 15 6 0.000239418 0.000749589 0.000710630 16 6 0.000722574 -0.002333783 0.001337888 17 6 0.000096192 -0.000539182 0.000840676 18 6 0.000195910 0.000843837 0.000851444 19 1 -0.000094916 -0.000456787 -0.001101326 20 1 -0.000453045 -0.000434704 -0.001005544 21 8 -0.000180210 -0.000402487 -0.000408595 22 8 -0.000129845 -0.000258577 -0.000287455 23 8 -0.000042394 -0.000086813 -0.000101188 ------------------------------------------------------------------- Cartesian Forces: Max 0.011298399 RMS 0.002943460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007131494 RMS 0.000973421 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07436 0.00181 0.00476 0.00719 0.00802 Eigenvalues --- 0.01142 0.01152 0.01194 0.01689 0.01781 Eigenvalues --- 0.02154 0.02331 0.02419 0.02822 0.03164 Eigenvalues --- 0.03194 0.03285 0.03323 0.03356 0.03716 Eigenvalues --- 0.03819 0.04272 0.04420 0.04827 0.04918 Eigenvalues --- 0.05640 0.05880 0.06512 0.06628 0.06769 Eigenvalues --- 0.08309 0.11051 0.11122 0.11379 0.11736 Eigenvalues --- 0.12460 0.14147 0.16065 0.16861 0.25470 Eigenvalues --- 0.25869 0.26357 0.31056 0.31953 0.33635 Eigenvalues --- 0.33955 0.34342 0.34667 0.35414 0.35717 Eigenvalues --- 0.36316 0.37221 0.38592 0.38899 0.39282 Eigenvalues --- 0.40127 0.43398 0.50181 0.53007 0.60686 Eigenvalues --- 0.66775 1.17659 1.18599 Eigenvectors required to have negative eigenvalues: R4 R11 R21 D84 R1 1 0.56657 0.56403 -0.15569 0.13549 -0.13466 R7 R5 D82 D29 D1 1 -0.13425 0.13343 -0.12966 -0.11941 0.11805 RFO step: Lambda0=2.209300041D-06 Lambda=-7.43196433D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.02508073 RMS(Int)= 0.00358001 Iteration 2 RMS(Cart)= 0.00248097 RMS(Int)= 0.00035476 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00035471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63571 0.00014 0.00000 -0.00089 -0.00103 2.63468 R2 2.81478 0.00000 0.00000 -0.00026 -0.00011 2.81467 R3 2.08401 0.00004 0.00000 -0.00062 -0.00062 2.08339 R4 4.10272 0.00039 0.00000 0.00134 0.00133 4.10405 R5 2.63337 0.00041 0.00000 0.00362 0.00333 2.63670 R6 2.07787 0.00003 0.00000 -0.00004 -0.00004 2.07784 R7 2.63592 0.00014 0.00000 -0.00094 -0.00108 2.63484 R8 2.07784 0.00003 0.00000 -0.00004 -0.00004 2.07780 R9 2.81551 -0.00001 0.00000 -0.00043 -0.00027 2.81524 R10 2.08390 0.00005 0.00000 -0.00049 -0.00049 2.08341 R11 4.10302 0.00028 0.00000 -0.00062 -0.00066 4.10236 R12 2.86866 0.00058 0.00000 0.00226 0.00335 2.87200 R13 2.11586 0.00023 0.00000 0.00592 0.00592 2.12178 R14 2.13301 -0.00002 0.00000 -0.00593 -0.00574 2.12727 R15 2.13271 -0.00003 0.00000 -0.00577 -0.00557 2.12714 R16 2.11579 0.00023 0.00000 0.00594 0.00594 2.12173 R17 3.82128 0.00713 0.00000 0.25262 0.25192 4.07320 R18 2.81149 0.00006 0.00000 0.00049 0.00049 2.81198 R19 2.66434 0.00000 0.00000 -0.00018 -0.00018 2.66417 R20 2.30612 0.00001 0.00000 0.00018 0.00018 2.30630 R21 2.67100 -0.00004 0.00000 -0.00301 -0.00311 2.66789 R22 2.06573 -0.00002 0.00000 -0.00049 -0.00049 2.06524 R23 2.81127 -0.00003 0.00000 0.00024 0.00024 2.81151 R24 2.06499 0.00008 0.00000 -0.00006 -0.00006 2.06493 R25 2.66407 0.00001 0.00000 -0.00014 -0.00014 2.66394 R26 2.30615 0.00000 0.00000 0.00016 0.00016 2.30630 A1 2.09695 0.00018 0.00000 -0.00243 -0.00217 2.09478 A2 2.07885 0.00010 0.00000 0.01146 0.01111 2.08997 A3 1.61600 -0.00049 0.00000 -0.00060 -0.00063 1.61537 A4 2.01460 0.00009 0.00000 0.00383 0.00347 2.01807 A5 1.71944 0.00020 0.00000 0.00776 0.00792 1.72736 A6 1.78382 -0.00053 0.00000 -0.03603 -0.03600 1.74783 A7 2.06613 -0.00003 0.00000 -0.00160 -0.00160 2.06454 A8 2.10589 -0.00001 0.00000 0.00080 0.00059 2.10648 A9 2.10530 -0.00004 0.00000 -0.00228 -0.00249 2.10281 A10 2.06412 -0.00004 0.00000 -0.00103 -0.00103 2.06308 A11 2.10622 -0.00003 0.00000 -0.00253 -0.00274 2.10348 A12 2.10686 -0.00001 0.00000 0.00046 0.00026 2.10712 A13 2.09518 0.00021 0.00000 -0.00162 -0.00136 2.09382 A14 2.08374 0.00010 0.00000 0.01007 0.00980 2.09355 A15 1.59942 -0.00032 0.00000 0.00497 0.00493 1.60435 A16 2.01207 0.00008 0.00000 0.00446 0.00401 2.01608 A17 1.73398 0.00016 0.00000 0.00403 0.00419 1.73817 A18 1.78498 -0.00068 0.00000 -0.03806 -0.03803 1.74695 A19 1.98649 -0.00004 0.00000 -0.00148 -0.00180 1.98470 A20 1.91042 -0.00022 0.00000 -0.01785 -0.01910 1.89132 A21 1.91656 0.00011 0.00000 0.00625 0.00490 1.92147 A22 1.99031 -0.00153 0.00000 -0.04553 -0.04632 1.94398 A23 1.79635 0.00157 0.00000 0.06048 0.06064 1.85699 A24 1.85505 0.00030 0.00000 0.00537 0.00642 1.86147 A25 1.98344 -0.00004 0.00000 -0.00058 -0.00091 1.98253 A26 1.91860 0.00009 0.00000 0.00514 0.00375 1.92236 A27 1.91261 -0.00021 0.00000 -0.01835 -0.01959 1.89301 A28 1.79569 0.00159 0.00000 0.06120 0.06138 1.85707 A29 1.99204 -0.00155 0.00000 -0.04635 -0.04716 1.94488 A30 1.85270 0.00031 0.00000 0.00631 0.00738 1.86008 A31 1.34590 -0.00159 0.00000 -0.06117 -0.06134 1.28456 A32 1.34525 -0.00157 0.00000 -0.06051 -0.06069 1.28456 A33 1.90386 0.00000 0.00000 -0.00014 -0.00015 1.90371 A34 2.35408 0.00001 0.00000 -0.00010 -0.00010 2.35398 A35 2.02524 -0.00001 0.00000 0.00024 0.00024 2.02548 A36 1.80140 -0.00069 0.00000 -0.02755 -0.02754 1.77386 A37 1.87214 0.00014 0.00000 0.00213 0.00203 1.87417 A38 1.52680 0.00065 0.00000 0.01913 0.01914 1.54593 A39 1.86564 -0.00004 0.00000 0.00046 0.00046 1.86610 A40 2.09636 -0.00005 0.00000 0.00101 0.00115 2.09751 A41 2.19769 -0.00001 0.00000 0.00009 -0.00006 2.19763 A42 1.87875 -0.00007 0.00000 -0.00198 -0.00200 1.87674 A43 1.76337 -0.00038 0.00000 -0.01484 -0.01487 1.74850 A44 1.54275 0.00064 0.00000 0.01482 0.01484 1.55759 A45 1.86750 0.00007 0.00000 0.00025 0.00027 1.86777 A46 2.19794 -0.00020 0.00000 -0.00126 -0.00135 2.19659 A47 2.10027 0.00000 0.00000 0.00090 0.00097 2.10123 A48 1.90290 -0.00003 0.00000 0.00007 0.00004 1.90294 A49 2.35434 0.00004 0.00000 -0.00022 -0.00021 2.35413 A50 2.02592 -0.00001 0.00000 0.00019 0.00019 2.02611 A51 1.88441 0.00001 0.00000 -0.00042 -0.00044 1.88397 D1 -0.57056 0.00022 0.00000 -0.00931 -0.00944 -0.58001 D2 2.68645 0.00098 0.00000 0.02108 0.02101 2.70745 D3 3.04076 -0.00070 0.00000 -0.04092 -0.04108 2.99968 D4 0.01459 0.00006 0.00000 -0.01053 -0.01063 0.00396 D5 1.19925 0.00018 0.00000 -0.00100 -0.00093 1.19832 D6 -1.82692 0.00094 0.00000 0.02938 0.02952 -1.79741 D7 0.54603 -0.00019 0.00000 0.00979 0.00983 0.55586 D8 2.54768 0.00183 0.00000 0.08901 0.08921 2.63689 D9 -1.70570 0.00213 0.00000 0.08896 0.08892 -1.61679 D10 -3.04882 0.00070 0.00000 0.04234 0.04228 -3.00654 D11 -1.04717 0.00272 0.00000 0.12156 0.12166 -0.92551 D12 0.98263 0.00302 0.00000 0.12151 0.12136 1.10399 D13 -1.16504 0.00023 0.00000 0.00635 0.00628 -1.15875 D14 0.83662 0.00225 0.00000 0.08557 0.08566 0.92228 D15 2.86642 0.00255 0.00000 0.08552 0.08537 2.95178 D16 -2.96961 -0.00008 0.00000 0.00099 0.00085 -2.96877 D17 -1.00301 -0.00038 0.00000 -0.00966 -0.00969 -1.01271 D18 1.21281 -0.00013 0.00000 -0.00238 -0.00237 1.21044 D19 -0.85769 0.00004 0.00000 -0.00051 -0.00036 -0.85805 D20 1.10891 -0.00026 0.00000 -0.01116 -0.01090 1.09801 D21 -2.95845 -0.00001 0.00000 -0.00387 -0.00357 -2.96203 D22 1.20988 0.00004 0.00000 -0.00426 -0.00438 1.20551 D23 -3.10670 -0.00026 0.00000 -0.01492 -0.01492 -3.12162 D24 -0.89088 -0.00001 0.00000 -0.00763 -0.00759 -0.89847 D25 -0.00221 0.00000 0.00000 0.00047 0.00046 -0.00175 D26 -3.02725 0.00076 0.00000 0.03052 0.03052 -2.99673 D27 3.02400 -0.00076 0.00000 -0.02970 -0.02971 2.99430 D28 -0.00104 0.00001 0.00000 0.00035 0.00035 -0.00068 D29 0.57365 -0.00023 0.00000 0.00799 0.00813 0.58178 D30 -3.03692 0.00071 0.00000 0.04002 0.04015 -2.99676 D31 -1.20292 -0.00025 0.00000 0.00057 0.00052 -1.20240 D32 -2.68454 -0.00099 0.00000 -0.02228 -0.02220 -2.70675 D33 -0.01192 -0.00006 0.00000 0.00975 0.00982 -0.00210 D34 1.82208 -0.00102 0.00000 -0.02970 -0.02981 1.79226 D35 -0.54910 0.00023 0.00000 -0.00689 -0.00694 -0.55604 D36 1.70089 -0.00207 0.00000 -0.08526 -0.08521 1.61568 D37 -2.55208 -0.00177 0.00000 -0.08550 -0.08570 -2.63778 D38 3.04311 -0.00067 0.00000 -0.03921 -0.03918 3.00393 D39 -0.99009 -0.00298 0.00000 -0.11758 -0.11745 -1.10753 D40 1.04013 -0.00267 0.00000 -0.11782 -0.11794 0.92218 D41 1.15080 0.00000 0.00000 0.00102 0.00107 1.15187 D42 -2.88240 -0.00230 0.00000 -0.07735 -0.07719 -2.95959 D43 -0.85219 -0.00200 0.00000 -0.07759 -0.07769 -0.92987 D44 1.06974 -0.00001 0.00000 -0.00856 -0.00852 1.06122 D45 3.02450 -0.00012 0.00000 -0.01521 -0.01507 3.00943 D46 -1.15349 -0.00002 0.00000 -0.01241 -0.01233 -1.16582 D47 -1.03897 -0.00017 0.00000 -0.00847 -0.00874 -1.04771 D48 0.91579 -0.00029 0.00000 -0.01512 -0.01529 0.90050 D49 3.02099 -0.00018 0.00000 -0.01232 -0.01255 3.00844 D50 -3.10902 -0.00010 0.00000 -0.00294 -0.00303 -3.11206 D51 -1.15426 -0.00022 0.00000 -0.00960 -0.00958 -1.16384 D52 0.95093 -0.00011 0.00000 -0.00680 -0.00684 0.94409 D53 0.00133 -0.00003 0.00000 -0.00171 -0.00171 -0.00038 D54 -2.07220 -0.00111 0.00000 -0.04587 -0.04612 -2.11832 D55 2.21202 -0.00172 0.00000 -0.06876 -0.06800 2.14401 D56 -2.20746 0.00166 0.00000 0.06475 0.06401 -2.14346 D57 2.00219 0.00058 0.00000 0.02059 0.01959 2.02178 D58 0.00322 -0.00003 0.00000 -0.00230 -0.00229 0.00093 D59 2.07436 0.00107 0.00000 0.04315 0.04336 2.11772 D60 0.00083 -0.00001 0.00000 -0.00101 -0.00105 -0.00022 D61 -1.99814 -0.00062 0.00000 -0.02391 -0.02293 -2.02107 D62 2.12075 0.00090 0.00000 0.03600 0.03737 2.15812 D63 -0.00046 0.00001 0.00000 0.00060 0.00058 0.00012 D64 -2.09764 0.00087 0.00000 0.02116 0.02092 -2.07672 D65 -2.11873 -0.00089 0.00000 -0.03576 -0.03711 -2.15583 D66 -0.00046 0.00001 0.00000 0.00060 0.00058 0.00012 D67 2.09734 -0.00086 0.00000 -0.02028 -0.02001 2.07733 D68 0.00062 -0.00001 0.00000 -0.00080 -0.00078 -0.00016 D69 1.95237 0.00004 0.00000 -0.00342 -0.00335 1.94902 D70 -0.01898 0.00020 0.00000 0.00586 0.00584 -0.01313 D71 -2.67599 0.00038 0.00000 0.00306 0.00311 -2.67288 D72 -1.19054 -0.00025 0.00000 -0.00628 -0.00623 -1.19677 D73 3.12130 -0.00009 0.00000 0.00300 0.00296 3.12426 D74 0.46428 0.00010 0.00000 0.00021 0.00023 0.46452 D75 0.02892 -0.00023 0.00000 -0.00711 -0.00708 0.02184 D76 -3.11163 -0.00001 0.00000 -0.00486 -0.00481 -3.11644 D77 -0.03759 0.00022 0.00000 0.01031 0.01030 -0.02729 D78 -1.92070 0.00066 0.00000 0.02783 0.02783 -1.89287 D79 1.72863 0.00091 0.00000 0.02771 0.02767 1.75629 D80 1.88495 -0.00052 0.00000 -0.01983 -0.01982 1.86512 D81 0.00184 -0.00009 0.00000 -0.00230 -0.00230 -0.00045 D82 -2.63202 0.00017 0.00000 -0.00243 -0.00246 -2.63448 D83 -1.77745 -0.00074 0.00000 -0.01648 -0.01644 -1.79389 D84 2.62263 -0.00030 0.00000 0.00104 0.00108 2.62371 D85 -0.01123 -0.00005 0.00000 0.00091 0.00092 -0.01031 D86 -1.94748 0.00016 0.00000 0.00623 0.00620 -1.94128 D87 1.18601 0.00046 0.00000 0.01256 0.01254 1.19855 D88 0.01586 -0.00006 0.00000 -0.00197 -0.00196 0.01390 D89 -3.13383 0.00024 0.00000 0.00437 0.00438 -3.12945 D90 2.68381 -0.00036 0.00000 -0.00259 -0.00260 2.68120 D91 -0.46588 -0.00007 0.00000 0.00375 0.00374 -0.46215 D92 -0.02775 0.00018 0.00000 0.00566 0.00563 -0.02212 D93 3.12023 -0.00005 0.00000 0.00066 0.00063 3.12086 Item Value Threshold Converged? Maximum Force 0.007131 0.000015 NO RMS Force 0.000973 0.000010 NO Maximum Displacement 0.142429 0.000060 NO RMS Displacement 0.025597 0.000040 NO Predicted change in Energy=-4.461345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344378 0.205770 0.567507 2 6 0 -0.621722 -0.843682 1.133405 3 6 0 0.710522 -1.009679 0.753427 4 6 0 1.247298 -0.117711 -0.174111 5 6 0 0.792012 1.300660 -0.192212 6 6 0 -0.658604 1.482326 0.223122 7 1 0 -2.429997 0.280370 0.744523 8 1 0 -1.123744 -1.601245 1.752332 9 1 0 1.274410 -1.899381 1.068733 10 1 0 2.248560 -0.300478 -0.597862 11 1 0 1.482305 1.902098 0.457747 12 1 0 -1.177409 1.979574 -0.643272 13 1 0 0.879845 1.721752 -1.232486 14 1 0 -0.750834 2.182246 1.096175 15 6 0 -1.870102 0.377261 -2.248249 16 6 0 -1.339906 -0.721546 -1.396328 17 6 0 0.008171 -0.915658 -1.768019 18 6 0 0.307108 0.062605 -2.848362 19 1 0 -2.013981 -1.488063 -1.005869 20 1 0 0.559991 -1.856774 -1.706214 21 8 0 -0.843941 0.836985 -3.098678 22 8 0 1.287456 0.323510 -3.526837 23 8 0 -2.950551 0.933096 -2.362930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394211 0.000000 3 C 2.394681 1.395283 0.000000 4 C 2.715036 2.393715 1.394296 0.000000 5 C 2.517959 2.890348 2.497708 1.489762 0.000000 6 C 1.489457 2.498057 2.892372 2.519995 1.519800 7 H 1.102483 2.164389 3.395168 3.811149 3.507108 8 H 2.172048 1.099544 2.170782 3.396159 3.984021 9 H 3.397196 2.171174 1.099525 2.172497 3.473176 10 H 3.810980 3.395714 2.166681 1.102494 2.202210 11 H 3.298441 3.524592 3.026800 2.129342 1.122800 12 H 2.154123 3.381737 3.801406 3.240049 2.131431 13 H 3.238108 3.799158 3.381307 2.153788 1.125701 14 H 2.130315 3.028910 3.527240 3.300902 2.194882 15 C 2.869543 3.805882 4.194435 3.776934 3.488095 16 C 2.171769 2.632538 2.984749 2.924390 3.175576 17 C 2.922613 2.969884 2.619127 2.170875 2.830131 18 C 3.796849 4.187906 3.779607 2.840439 2.970361 19 H 2.406854 2.632509 3.278246 3.633955 4.038887 20 H 3.612549 3.238246 2.605775 2.417451 3.509334 21 O 3.753636 4.559008 4.545904 3.719922 3.367326 22 O 4.868682 5.169638 4.520056 3.381872 3.509987 23 O 3.419979 4.561222 5.185511 4.849439 4.342107 6 7 8 9 10 6 C 0.000000 7 H 2.203268 0.000000 8 H 3.473218 2.502488 0.000000 9 H 3.985918 4.310343 2.511441 0.000000 10 H 3.507706 4.901864 4.311361 2.506590 0.000000 11 H 2.194253 4.244802 4.554212 3.855874 2.559843 12 H 1.125635 2.526311 4.308603 4.897823 4.115575 13 H 2.131419 4.115969 4.895489 4.308584 2.523002 14 H 1.122771 2.561324 3.858031 4.556538 4.246179 15 C 2.965902 3.046236 4.525061 5.106214 4.488483 16 C 2.818482 2.602956 3.276379 3.781332 3.700261 17 C 3.187406 3.699732 3.760868 3.258563 2.601356 18 C 3.518839 4.521946 5.097266 4.486502 2.994297 19 H 3.488650 2.522756 2.900518 3.909817 4.443656 20 H 4.044366 4.417411 3.855100 2.865753 2.549856 21 O 3.388978 4.194710 5.436502 5.416865 4.136601 22 O 4.380890 5.662671 6.114588 5.104966 3.145152 23 O 3.498906 3.217654 5.166768 6.135922 5.627426 11 12 13 14 15 11 H 0.000000 12 H 2.879640 0.000000 13 H 1.803433 2.155445 0.000000 14 H 2.339441 1.802419 2.879901 0.000000 15 C 4.570140 2.371326 3.225158 3.961806 0.000000 16 C 4.276210 2.808834 3.305124 3.871896 1.488036 17 C 3.881604 3.324609 2.828877 4.286806 2.330273 18 C 3.961714 3.277345 2.385760 4.601249 2.280217 19 H 5.085212 3.585504 4.327643 4.414215 2.245805 20 H 4.434242 4.343498 3.623889 5.087762 3.345155 21 O 4.381102 2.728687 2.690154 4.406267 1.409817 22 O 4.290317 4.139210 2.717586 5.383471 3.407030 23 O 5.342789 2.682606 4.070850 4.285386 1.220441 16 17 18 19 20 16 C 0.000000 17 C 1.411788 0.000000 18 C 2.331513 1.487786 0.000000 19 H 1.092879 2.235536 3.344669 0.000000 20 H 2.234811 1.092714 2.247770 2.692910 0.000000 21 O 2.360719 2.359769 1.409694 3.339864 3.341604 22 O 3.540373 2.503108 1.220443 4.531729 2.932151 23 O 2.503266 3.539188 3.406721 2.929299 4.531949 21 22 23 21 O 0.000000 22 O 2.233793 0.000000 23 O 2.233466 4.437002 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 1.405022 -1.355603 0.112644 2 6 0 2.314958 -0.668880 -0.690009 3 6 0 2.297876 0.726065 -0.664510 4 6 0 1.369583 1.358765 0.161338 5 6 0 0.973979 0.731626 1.453463 6 6 0 0.993924 -0.787809 1.426832 7 1 0 1.304166 -2.448936 0.013043 8 1 0 2.931621 -1.205792 -1.425161 9 1 0 2.901119 1.305031 -1.378550 10 1 0 1.236167 2.451623 0.103428 11 1 0 1.640640 1.135668 2.261542 12 1 0 -0.048814 -1.123956 1.685203 13 1 0 -0.077244 1.030974 1.722762 14 1 0 1.670339 -1.203230 2.220873 15 6 0 -1.434687 -1.139451 -0.238934 16 6 0 -0.288000 -0.704939 -1.081882 17 6 0 -0.288084 0.706847 -1.079564 18 6 0 -1.434425 1.140765 -0.236282 19 1 0 0.072200 -1.344652 -1.891455 20 1 0 0.080580 1.348234 -1.883761 21 8 0 -2.091745 0.000220 0.268025 22 8 0 -1.900362 2.219055 0.094887 23 8 0 -1.904349 -2.217936 0.086276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219344 0.8734349 0.6703977 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 470.1718286783 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) = -0.489328108899E-01 A.U. after 15 cycles Convg = 0.2292D-08 -V/T = 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.64D-01 Max=4.84D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=3.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.25D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.15D-04 Max=5.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.67D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.38D-05 Max=1.22D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.13D-06 Max=2.09D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.01D-07 Max=4.11D-06 LinEq1: Iter= 9 NonCon= 9 RMS=6.70D-08 Max=8.63D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.66D-08 Max=2.31D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.92D-09 Max=4.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268966 0.001132946 0.002281650 2 6 -0.000283585 0.000702115 0.001543086 3 6 0.001062716 0.000647192 0.001158102 4 6 0.001066974 0.000912396 0.002197062 5 6 -0.001482679 -0.000486409 -0.003660911 6 6 -0.000604585 -0.000631236 -0.003788295 7 1 -0.000423520 -0.000426655 -0.002169590 8 1 -0.000117532 -0.000330994 -0.000453031 9 1 -0.000225475 -0.000334321 -0.000447369 10 1 -0.000863326 -0.000589129 -0.001886570 11 1 -0.001128320 -0.000413959 0.001817035 12 1 -0.004938550 0.001723297 0.002629989 13 1 0.005723742 0.000287026 -0.000506705 14 1 0.001865510 -0.000857526 0.001059948 15 6 0.000059420 0.000320197 0.000288880 16 6 0.000273914 -0.001210870 0.000336514 17 6 -0.000124843 -0.000382659 0.000220494 18 6 0.000076546 0.000460727 0.000398123 19 1 -0.000012044 -0.000150151 -0.000325574 20 1 -0.000064666 -0.000087301 -0.000418293 21 8 -0.000065004 -0.000149067 -0.000148299 22 8 -0.000053348 -0.000115484 -0.000114253 23 8 -0.000010310 -0.000020135 -0.000011994 ------------------------------------------------------------------- Cartesian Forces: Max 0.005723742 RMS 0.001428762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003479157 RMS 0.000469180 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07130 0.00182 0.00444 0.00783 0.00807 Eigenvalues --- 0.01138 0.01151 0.01196 0.01658 0.01782 Eigenvalues --- 0.02100 0.02328 0.02437 0.02770 0.03119 Eigenvalues --- 0.03317 0.03358 0.03498 0.03500 0.03680 Eigenvalues --- 0.03826 0.04041 0.04423 0.04894 0.04928 Eigenvalues --- 0.05727 0.05920 0.06420 0.06596 0.06653 Eigenvalues --- 0.08367 0.11016 0.11062 0.11423 0.11712 Eigenvalues --- 0.11758 0.14131 0.16072 0.16827 0.25204 Eigenvalues --- 0.25925 0.27221 0.31228 0.31774 0.33563 Eigenvalues --- 0.33629 0.34335 0.34569 0.35448 0.35727 Eigenvalues --- 0.36322 0.37246 0.38652 0.38886 0.39335 Eigenvalues --- 0.40143 0.43342 0.50151 0.53031 0.60777 Eigenvalues --- 0.66813 1.17606 1.18544 Eigenvectors required to have negative eigenvalues: R4 R11 R21 D84 R1 1 0.56732 0.56562 -0.15247 0.13676 -0.13269 R7 D82 R5 D29 D1 1 -0.13246 -0.13245 0.13170 -0.11661 0.11570 RFO step: Lambda0=1.185656179D-06 Lambda=-2.45153235D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02266172 RMS(Int)= 0.00098995 Iteration 2 RMS(Cart)= 0.00074057 RMS(Int)= 0.00022200 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00022200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 0.00010 0.00000 -0.00001 -0.00009 2.63459 R2 2.81467 0.00006 0.00000 0.00035 0.00044 2.81511 R3 2.08339 0.00004 0.00000 -0.00044 -0.00044 2.08295 R4 4.10405 0.00026 0.00000 -0.00169 -0.00170 4.10235 R5 2.63670 0.00030 0.00000 0.00263 0.00245 2.63915 R6 2.07784 0.00003 0.00000 -0.00007 -0.00007 2.07777 R7 2.63484 0.00009 0.00000 -0.00018 -0.00027 2.63457 R8 2.07780 0.00003 0.00000 -0.00004 -0.00004 2.07776 R9 2.81524 0.00004 0.00000 -0.00004 0.00008 2.81532 R10 2.08341 0.00004 0.00000 -0.00040 -0.00040 2.08301 R11 4.10236 0.00023 0.00000 0.00009 0.00005 4.10241 R12 2.87200 0.00036 0.00000 0.00281 0.00360 2.87561 R13 2.12178 0.00014 0.00000 0.00518 0.00518 2.12696 R14 2.12727 0.00004 0.00000 -0.00319 -0.00302 2.12425 R15 2.12714 0.00003 0.00000 -0.00310 -0.00293 2.12421 R16 2.12173 0.00014 0.00000 0.00522 0.00522 2.12695 R17 4.07320 0.00348 0.00000 0.21210 0.21159 4.28479 R18 2.81198 0.00004 0.00000 0.00033 0.00034 2.81233 R19 2.66417 0.00000 0.00000 -0.00025 -0.00025 2.66392 R20 2.30630 0.00000 0.00000 0.00014 0.00014 2.30644 R21 2.66789 0.00000 0.00000 -0.00272 -0.00280 2.66509 R22 2.06524 0.00000 0.00000 -0.00043 -0.00043 2.06481 R23 2.81151 0.00002 0.00000 0.00047 0.00046 2.81197 R24 2.06493 0.00002 0.00000 -0.00025 -0.00025 2.06468 R25 2.66394 0.00001 0.00000 -0.00009 -0.00011 2.66383 R26 2.30630 0.00000 0.00000 0.00014 0.00014 2.30645 A1 2.09478 0.00003 0.00000 -0.00447 -0.00436 2.09042 A2 2.08997 0.00008 0.00000 0.01051 0.01030 2.10027 A3 1.61537 -0.00014 0.00000 0.00335 0.00335 1.61872 A4 2.01807 0.00005 0.00000 0.00345 0.00328 2.02134 A5 1.72736 0.00014 0.00000 0.01031 0.01044 1.73780 A6 1.74783 -0.00037 0.00000 -0.03650 -0.03648 1.71135 A7 2.06454 -0.00002 0.00000 -0.00223 -0.00225 2.06229 A8 2.10648 0.00001 0.00000 0.00109 0.00100 2.10748 A9 2.10281 -0.00003 0.00000 -0.00151 -0.00161 2.10120 A10 2.06308 -0.00002 0.00000 -0.00128 -0.00130 2.06179 A11 2.10348 -0.00003 0.00000 -0.00196 -0.00204 2.10144 A12 2.10712 0.00001 0.00000 0.00063 0.00056 2.10767 A13 2.09382 0.00004 0.00000 -0.00351 -0.00340 2.09042 A14 2.09355 0.00007 0.00000 0.00825 0.00816 2.10171 A15 1.60435 -0.00006 0.00000 0.00969 0.00967 1.61401 A16 2.01608 0.00004 0.00000 0.00464 0.00434 2.02041 A17 1.73817 0.00010 0.00000 0.00364 0.00377 1.74194 A18 1.74695 -0.00041 0.00000 -0.03613 -0.03612 1.71083 A19 1.98470 -0.00003 0.00000 -0.00230 -0.00252 1.98217 A20 1.89132 -0.00018 0.00000 -0.01509 -0.01574 1.87558 A21 1.92147 0.00006 0.00000 0.00314 0.00211 1.92358 A22 1.94398 -0.00060 0.00000 -0.03266 -0.03301 1.91097 A23 1.85699 0.00076 0.00000 0.05164 0.05178 1.90878 A24 1.86147 0.00001 0.00000 -0.00360 -0.00302 1.85845 A25 1.98253 -0.00002 0.00000 -0.00102 -0.00126 1.98127 A26 1.92236 0.00006 0.00000 0.00254 0.00146 1.92382 A27 1.89301 -0.00018 0.00000 -0.01623 -0.01686 1.87616 A28 1.85707 0.00076 0.00000 0.05179 0.05194 1.90901 A29 1.94488 -0.00061 0.00000 -0.03336 -0.03372 1.91116 A30 1.86008 0.00001 0.00000 -0.00250 -0.00192 1.85815 A31 1.28456 -0.00076 0.00000 -0.05179 -0.05193 1.23263 A32 1.28456 -0.00076 0.00000 -0.05164 -0.05179 1.23277 A33 1.90371 0.00000 0.00000 -0.00028 -0.00027 1.90344 A34 2.35398 -0.00001 0.00000 -0.00027 -0.00028 2.35370 A35 2.02548 0.00001 0.00000 0.00056 0.00055 2.02603 A36 1.77386 -0.00035 0.00000 -0.02678 -0.02676 1.74710 A37 1.87417 0.00005 0.00000 0.00113 0.00102 1.87520 A38 1.54593 0.00026 0.00000 0.01416 0.01418 1.56011 A39 1.86610 -0.00001 0.00000 0.00077 0.00074 1.86684 A40 2.09751 -0.00001 0.00000 0.00266 0.00273 2.10024 A41 2.19763 0.00001 0.00000 0.00100 0.00091 2.19854 A42 1.87674 -0.00002 0.00000 -0.00143 -0.00147 1.87527 A43 1.74850 -0.00019 0.00000 -0.01119 -0.01122 1.73728 A44 1.55759 0.00023 0.00000 0.00688 0.00691 1.56450 A45 1.86777 0.00001 0.00000 -0.00017 -0.00013 1.86764 A46 2.19659 -0.00004 0.00000 0.00156 0.00150 2.19809 A47 2.10123 0.00000 0.00000 0.00085 0.00086 2.10209 A48 1.90294 -0.00001 0.00000 0.00019 0.00018 1.90312 A49 2.35413 0.00000 0.00000 -0.00040 -0.00040 2.35373 A50 2.02611 0.00000 0.00000 0.00021 0.00022 2.02633 A51 1.88397 0.00001 0.00000 -0.00039 -0.00041 1.88357 D1 -0.58001 -0.00004 0.00000 -0.01523 -0.01534 -0.59534 D2 2.70745 0.00033 0.00000 0.00550 0.00545 2.71291 D3 2.99968 -0.00045 0.00000 -0.04059 -0.04073 2.95895 D4 0.00396 -0.00008 0.00000 -0.01986 -0.01994 -0.01599 D5 1.19832 0.00004 0.00000 -0.00194 -0.00191 1.19641 D6 -1.79741 0.00041 0.00000 0.01879 0.01888 -1.77852 D7 0.55586 0.00005 0.00000 0.01495 0.01499 0.57085 D8 2.63689 0.00105 0.00000 0.08224 0.08232 2.71922 D9 -1.61679 0.00099 0.00000 0.07132 0.07126 -1.54553 D10 -3.00654 0.00046 0.00000 0.04113 0.04110 -2.96545 D11 -0.92551 0.00146 0.00000 0.10841 0.10843 -0.81708 D12 1.10399 0.00140 0.00000 0.09750 0.09737 1.20136 D13 -1.15875 0.00012 0.00000 0.00583 0.00581 -1.15295 D14 0.92228 0.00112 0.00000 0.07312 0.07314 0.99542 D15 2.95178 0.00106 0.00000 0.06220 0.06208 3.01386 D16 -2.96877 -0.00003 0.00000 -0.00305 -0.00317 -2.97194 D17 -1.01271 -0.00017 0.00000 -0.01309 -0.01311 -1.02581 D18 1.21044 -0.00004 0.00000 -0.00648 -0.00649 1.20395 D19 -0.85805 -0.00001 0.00000 -0.00541 -0.00533 -0.86337 D20 1.09801 -0.00015 0.00000 -0.01545 -0.01526 1.08275 D21 -2.96203 -0.00003 0.00000 -0.00884 -0.00865 -2.97067 D22 1.20551 -0.00002 0.00000 -0.00885 -0.00896 1.19654 D23 -3.12162 -0.00016 0.00000 -0.01889 -0.01890 -3.14052 D24 -0.89847 -0.00004 0.00000 -0.01228 -0.01228 -0.91075 D25 -0.00175 0.00000 0.00000 0.00101 0.00101 -0.00074 D26 -2.99673 0.00037 0.00000 0.02088 0.02090 -2.97583 D27 2.99430 -0.00037 0.00000 -0.01945 -0.01947 2.97482 D28 -0.00068 0.00001 0.00000 0.00041 0.00041 -0.00027 D29 0.58178 0.00003 0.00000 0.01343 0.01355 0.59532 D30 -2.99676 0.00045 0.00000 0.03892 0.03901 -2.95776 D31 -1.20240 -0.00005 0.00000 0.00396 0.00395 -1.19844 D32 -2.70675 -0.00034 0.00000 -0.00670 -0.00664 -2.71339 D33 -0.00210 0.00007 0.00000 0.01879 0.01882 0.01672 D34 1.79226 -0.00043 0.00000 -0.01617 -0.01623 1.77603 D35 -0.55604 -0.00002 0.00000 -0.01245 -0.01249 -0.56853 D36 1.61568 -0.00096 0.00000 -0.06797 -0.06791 1.54778 D37 -2.63778 -0.00102 0.00000 -0.07919 -0.07928 -2.71706 D38 3.00393 -0.00042 0.00000 -0.03784 -0.03785 2.96608 D39 -1.10753 -0.00136 0.00000 -0.09336 -0.09326 -1.20080 D40 0.92218 -0.00142 0.00000 -0.10459 -0.10464 0.81755 D41 1.15187 -0.00002 0.00000 0.00032 0.00034 1.15221 D42 -2.95959 -0.00096 0.00000 -0.05520 -0.05508 -3.01467 D43 -0.92987 -0.00102 0.00000 -0.06642 -0.06645 -0.99632 D44 1.06122 -0.00005 0.00000 -0.01424 -0.01421 1.04701 D45 3.00943 -0.00012 0.00000 -0.01948 -0.01938 2.99005 D46 -1.16582 -0.00009 0.00000 -0.01826 -0.01818 -1.18400 D47 -1.04771 -0.00009 0.00000 -0.01326 -0.01343 -1.06114 D48 0.90050 -0.00016 0.00000 -0.01850 -0.01860 0.88191 D49 3.00844 -0.00013 0.00000 -0.01728 -0.01740 2.99104 D50 -3.11206 -0.00005 0.00000 -0.00883 -0.00893 -3.12098 D51 -1.16384 -0.00012 0.00000 -0.01407 -0.01410 -1.17794 D52 0.94409 -0.00009 0.00000 -0.01285 -0.01290 0.93119 D53 -0.00038 -0.00002 0.00000 -0.00130 -0.00130 -0.00168 D54 -2.11832 -0.00061 0.00000 -0.03962 -0.03984 -2.15816 D55 2.14401 -0.00075 0.00000 -0.04935 -0.04904 2.09497 D56 -2.14346 0.00071 0.00000 0.04571 0.04540 -2.09805 D57 2.02178 0.00012 0.00000 0.00739 0.00687 2.02865 D58 0.00093 -0.00002 0.00000 -0.00234 -0.00234 -0.00141 D59 2.11772 0.00057 0.00000 0.03705 0.03723 2.15495 D60 -0.00022 -0.00002 0.00000 -0.00127 -0.00130 -0.00153 D61 -2.02107 -0.00016 0.00000 -0.01100 -0.01051 -2.03158 D62 2.15812 0.00049 0.00000 0.03253 0.03347 2.19159 D63 0.00012 0.00001 0.00000 0.00066 0.00064 0.00076 D64 -2.07672 0.00031 0.00000 0.01422 0.01421 -2.06251 D65 -2.15583 -0.00048 0.00000 -0.03250 -0.03343 -2.18926 D66 0.00012 0.00001 0.00000 0.00066 0.00064 0.00076 D67 2.07733 -0.00030 0.00000 -0.01313 -0.01313 2.06420 D68 -0.00016 -0.00001 0.00000 -0.00089 -0.00087 -0.00102 D69 1.94902 -0.00001 0.00000 -0.00590 -0.00586 1.94316 D70 -0.01313 0.00009 0.00000 0.00367 0.00366 -0.00947 D71 -2.67288 0.00009 0.00000 -0.00456 -0.00455 -2.67742 D72 -1.19677 -0.00009 0.00000 -0.00543 -0.00540 -1.20217 D73 3.12426 0.00000 0.00000 0.00414 0.00413 3.12839 D74 0.46452 0.00001 0.00000 -0.00408 -0.00408 0.46043 D75 0.02184 -0.00010 0.00000 -0.00515 -0.00514 0.01670 D76 -3.11644 -0.00004 0.00000 -0.00553 -0.00551 -3.12194 D77 -0.02729 0.00012 0.00000 0.01540 0.01537 -0.01192 D78 -1.89287 0.00034 0.00000 0.02869 0.02868 -1.86419 D79 1.75629 0.00039 0.00000 0.02410 0.02406 1.78036 D80 1.86512 -0.00025 0.00000 -0.01407 -0.01408 1.85104 D81 -0.00045 -0.00003 0.00000 -0.00078 -0.00077 -0.00123 D82 -2.63448 0.00001 0.00000 -0.00537 -0.00539 -2.63987 D83 -1.79389 -0.00027 0.00000 -0.00465 -0.00463 -1.79853 D84 2.62371 -0.00005 0.00000 0.00865 0.00867 2.63239 D85 -0.01031 0.00000 0.00000 0.00405 0.00406 -0.00625 D86 -1.94128 0.00006 0.00000 0.00377 0.00378 -1.93750 D87 1.19855 0.00017 0.00000 0.00758 0.00759 1.20614 D88 0.01390 -0.00003 0.00000 -0.00235 -0.00235 0.01155 D89 -3.12945 0.00008 0.00000 0.00146 0.00146 -3.12799 D90 2.68120 -0.00009 0.00000 0.00221 0.00221 2.68341 D91 -0.46215 0.00002 0.00000 0.00602 0.00602 -0.45613 D92 -0.02212 0.00008 0.00000 0.00466 0.00465 -0.01747 D93 3.12086 0.00000 0.00000 0.00165 0.00164 3.12251 Item Value Threshold Converged? Maximum Force 0.003479 0.000015 NO RMS Force 0.000469 0.000010 NO Maximum Displacement 0.133562 0.000060 NO RMS Displacement 0.022793 0.000040 NO Predicted change in Energy=-1.431321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346182 0.213848 0.551175 2 6 0 -0.624120 -0.823940 1.138807 3 6 0 0.710015 -0.994158 0.762593 4 6 0 1.244170 -0.116987 -0.180231 5 6 0 0.794252 1.302987 -0.207934 6 6 0 -0.658873 1.489006 0.203667 7 1 0 -2.438185 0.278563 0.686444 8 1 0 -1.129096 -1.581288 1.755524 9 1 0 1.268034 -1.886880 1.079723 10 1 0 2.229267 -0.316326 -0.632864 11 1 0 1.459684 1.881842 0.491327 12 1 0 -1.214307 2.018569 -0.617689 13 1 0 0.950523 1.740014 -1.231748 14 1 0 -0.710785 2.158460 1.106970 15 6 0 -1.873813 0.363710 -2.234482 16 6 0 -1.337299 -0.743485 -1.397185 17 6 0 0.009889 -0.927024 -1.771833 18 6 0 0.303435 0.065474 -2.840949 19 1 0 -2.006017 -1.515057 -1.008115 20 1 0 0.568361 -1.864565 -1.718389 21 8 0 -0.852089 0.835583 -3.083379 22 8 0 1.281893 0.337669 -3.517850 23 8 0 -2.956252 0.918021 -2.338038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394163 0.000000 3 C 2.394144 1.396577 0.000000 4 C 2.711887 2.393774 1.394154 0.000000 5 C 2.518715 2.889517 2.495174 1.489805 0.000000 6 C 1.489692 2.495078 2.890044 2.519557 1.521707 7 H 1.102250 2.170478 3.396583 3.803594 3.506851 8 H 2.172579 1.099507 2.170936 3.394660 3.984153 9 H 3.395077 2.171078 1.099504 2.172688 3.472431 10 H 3.803534 3.396809 2.171378 1.102283 2.204996 11 H 3.264762 3.476021 2.984454 2.119612 1.125540 12 H 2.154217 3.393149 3.832065 3.285739 2.171237 13 H 3.283725 3.830521 3.392777 2.154151 1.124103 14 H 2.119942 2.983829 3.475093 3.264414 2.173924 15 C 2.839144 3.788314 4.183591 3.764683 3.479614 16 C 2.170869 2.635594 2.986465 2.921893 3.185259 17 C 2.921794 2.980674 2.630208 2.170900 2.834423 18 C 3.774885 4.182090 3.778047 2.828020 2.950442 19 H 2.419892 2.645100 3.283835 3.633691 4.052550 20 H 3.624389 3.266264 2.633049 2.424186 3.516516 21 O 3.720304 4.542339 4.536476 3.705396 3.346205 22 O 4.845521 5.163979 4.519181 3.368655 3.482122 23 O 3.381676 4.534503 5.168351 4.834348 4.330338 6 7 8 9 10 6 C 0.000000 7 H 2.205492 0.000000 8 H 3.472186 2.513104 0.000000 9 H 3.984601 4.310437 2.509248 0.000000 10 H 3.507187 4.886673 4.310815 2.514670 0.000000 11 H 2.173788 4.219236 4.504802 3.819189 2.586118 12 H 1.124086 2.495248 4.312583 4.929073 4.160550 13 H 2.171077 4.159163 4.927439 4.312547 2.494470 14 H 1.125532 2.587425 3.818550 4.503470 4.218471 15 C 2.947361 2.976168 4.500863 5.091199 4.456781 16 C 2.829665 2.568666 3.268767 3.772291 3.672471 17 C 3.191715 3.672823 3.763986 3.261230 2.568237 18 C 3.496022 4.472627 5.088373 4.484842 2.954698 19 H 3.508219 2.505069 2.900186 3.900862 4.417624 20 H 4.055470 4.406307 3.876813 2.884349 2.516748 21 O 3.356927 4.127655 5.415993 5.407230 4.102033 22 O 4.352222 5.614139 6.107679 5.107493 3.106183 23 O 3.473361 3.134453 5.132475 6.114994 5.596503 11 12 13 14 15 11 H 0.000000 12 H 2.898075 0.000000 13 H 1.802318 2.267411 0.000000 14 H 2.272987 1.802097 2.899077 0.000000 15 C 4.565848 2.405728 3.297964 3.967250 0.000000 16 C 4.275738 2.872575 3.380720 3.883890 1.488219 17 C 3.887612 3.392230 2.879162 4.281015 2.329887 18 C 3.967389 3.325810 2.410879 4.582063 2.279727 19 H 5.079206 3.642218 4.403025 4.432374 2.247491 20 H 4.439918 4.412276 3.657302 5.079725 3.346009 21 O 4.383774 2.758674 2.737871 4.396475 1.409685 22 O 4.299951 4.179399 2.702339 5.354905 3.406786 23 O 5.332425 2.684247 4.142758 4.295218 1.220516 16 17 18 19 20 16 C 0.000000 17 C 1.410306 0.000000 18 C 2.330424 1.488030 0.000000 19 H 1.092649 2.234485 3.345285 0.000000 20 H 2.234174 1.092579 2.248417 2.693338 0.000000 21 O 2.360537 2.360073 1.409637 3.341224 3.342406 22 O 3.539249 2.503202 1.220518 4.532297 2.932068 23 O 2.503361 3.538753 3.406657 2.931128 4.533172 21 22 23 21 O 0.000000 22 O 2.233956 0.000000 23 O 2.233793 4.437413 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 1.383287 -1.353820 0.122904 2 6 0 2.310840 -0.682428 -0.672438 3 6 0 2.301636 0.714061 -0.659673 4 6 0 1.364578 1.357894 0.147214 5 6 0 0.963014 0.747931 1.445757 6 6 0 0.974667 -0.773675 1.432730 7 1 0 1.240398 -2.441342 0.014114 8 1 0 2.921485 -1.227955 -1.406214 9 1 0 2.905062 1.281131 -1.383011 10 1 0 1.205104 2.444999 0.058904 11 1 0 1.678085 1.122256 2.230227 12 1 0 -0.039969 -1.156970 1.727972 13 1 0 -0.057885 1.110300 1.745859 14 1 0 1.696536 -1.150563 2.209700 15 6 0 -1.424599 -1.140897 -0.239277 16 6 0 -0.290157 -0.703629 -1.097550 17 6 0 -0.292249 0.706673 -1.095221 18 6 0 -1.428613 1.138826 -0.237226 19 1 0 0.067355 -1.343495 -1.907883 20 1 0 0.068510 1.349835 -1.901400 21 8 0 -2.079718 -0.002616 0.272920 22 8 0 -1.892418 2.216648 0.098704 23 8 0 -1.885252 -2.220758 0.094427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203836 0.8796113 0.6745818 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 470.4996424253 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) = -0.503702386751E-01 A.U. after 14 cycles Convg = 0.7560D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.59D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.06D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.11D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.85D-07 Max=2.71D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.56D-08 Max=7.16D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.40D-08 Max=1.57D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017673 0.000272245 0.000475019 2 6 -0.000154753 0.000058522 0.000240771 3 6 0.000217185 0.000059692 0.000152826 4 6 0.000265707 0.000212541 0.000424283 5 6 -0.000347718 -0.000226078 -0.000512387 6 6 0.000039528 -0.000298160 -0.000577755 7 1 -0.000088860 -0.000085221 -0.000431734 8 1 -0.000010410 -0.000024590 -0.000018654 9 1 -0.000008010 -0.000027047 -0.000022064 10 1 -0.000165461 -0.000165288 -0.000339604 11 1 -0.000135051 0.000002852 0.000175083 12 1 -0.000880686 0.000436960 0.000537926 13 1 0.001083035 0.000141865 -0.000059682 14 1 0.000215334 -0.000062229 0.000095900 15 6 -0.000026877 0.000051150 0.000025656 16 6 0.000036766 -0.000329128 -0.000081057 17 6 -0.000100579 -0.000084701 -0.000057167 18 6 0.000018688 0.000109774 0.000061729 19 1 0.000017051 -0.000009137 0.000017551 20 1 0.000035449 0.000010655 -0.000082094 21 8 -0.000011737 -0.000018868 -0.000016811 22 8 -0.000008855 -0.000020565 -0.000011692 23 8 -0.000007419 -0.000005242 0.000003955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083035 RMS 0.000261441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624495 RMS 0.000085413 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06899 0.00180 0.00413 0.00810 0.00827 Eigenvalues --- 0.01136 0.01156 0.01200 0.01639 0.01781 Eigenvalues --- 0.02090 0.02342 0.02454 0.02736 0.03010 Eigenvalues --- 0.03327 0.03475 0.03624 0.03679 0.03711 Eigenvalues --- 0.03849 0.03852 0.04432 0.04942 0.04950 Eigenvalues --- 0.05679 0.06100 0.06292 0.06561 0.06574 Eigenvalues --- 0.08415 0.10836 0.10971 0.11219 0.11462 Eigenvalues --- 0.11727 0.14113 0.16077 0.16804 0.24867 Eigenvalues --- 0.25954 0.27797 0.31257 0.31567 0.33173 Eigenvalues --- 0.33621 0.34369 0.34517 0.35477 0.35733 Eigenvalues --- 0.36321 0.37271 0.38712 0.38879 0.39354 Eigenvalues --- 0.40119 0.43262 0.50130 0.52945 0.60863 Eigenvalues --- 0.66852 1.17557 1.18492 Eigenvectors required to have negative eigenvalues: R4 R11 R21 D84 D82 1 0.56803 0.56685 -0.14969 0.13725 -0.13533 R1 R7 R5 D29 D1 1 -0.13107 -0.13093 0.13012 -0.11323 0.11295 RFO step: Lambda0=3.928510543D-07 Lambda=-9.84479600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00770262 RMS(Int)= 0.00003798 Iteration 2 RMS(Cart)= 0.00003825 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00004 0.00000 0.00039 0.00038 2.63497 R2 2.81511 0.00006 0.00000 0.00013 0.00013 2.81524 R3 2.08295 0.00003 0.00000 -0.00001 -0.00001 2.08294 R4 4.10235 0.00015 0.00000 -0.00092 -0.00092 4.10143 R5 2.63915 0.00013 0.00000 0.00036 0.00035 2.63950 R6 2.07777 0.00001 0.00000 -0.00004 -0.00004 2.07773 R7 2.63457 0.00005 0.00000 0.00039 0.00039 2.63496 R8 2.07776 0.00001 0.00000 -0.00003 -0.00003 2.07773 R9 2.81532 0.00004 0.00000 -0.00008 -0.00007 2.81525 R10 2.08301 0.00002 0.00000 -0.00007 -0.00007 2.08295 R11 4.10241 0.00014 0.00000 -0.00082 -0.00083 4.10158 R12 2.87561 0.00010 0.00000 0.00066 0.00070 2.87631 R13 2.12696 0.00003 0.00000 0.00117 0.00117 2.12813 R14 2.12425 0.00005 0.00000 -0.00018 -0.00017 2.12408 R15 2.12421 0.00004 0.00000 -0.00015 -0.00014 2.12408 R16 2.12695 0.00003 0.00000 0.00118 0.00118 2.12813 R17 4.28479 0.00062 0.00000 0.04577 0.04574 4.33053 R18 2.81233 0.00003 0.00000 -0.00005 -0.00004 2.81228 R19 2.66392 0.00000 0.00000 -0.00009 -0.00009 2.66383 R20 2.30644 0.00000 0.00000 0.00003 0.00003 2.30647 R21 2.66509 0.00002 0.00000 -0.00038 -0.00039 2.66471 R22 2.06481 0.00000 0.00000 -0.00013 -0.00013 2.06468 R23 2.81197 0.00002 0.00000 0.00029 0.00029 2.81226 R24 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R25 2.66383 0.00001 0.00000 0.00000 -0.00001 2.66382 R26 2.30645 -0.00001 0.00000 0.00003 0.00003 2.30648 A1 2.09042 -0.00001 0.00000 -0.00134 -0.00134 2.08908 A2 2.10027 0.00001 0.00000 0.00253 0.00251 2.10278 A3 1.61872 -0.00002 0.00000 -0.00012 -0.00012 1.61860 A4 2.02134 0.00002 0.00000 0.00075 0.00075 2.02209 A5 1.73780 0.00005 0.00000 0.00395 0.00395 1.74175 A6 1.71135 -0.00009 0.00000 -0.00867 -0.00866 1.70269 A7 2.06229 -0.00001 0.00000 -0.00076 -0.00076 2.06153 A8 2.10748 0.00001 0.00000 0.00032 0.00032 2.10780 A9 2.10120 0.00000 0.00000 0.00007 0.00007 2.10127 A10 2.06179 -0.00001 0.00000 -0.00026 -0.00027 2.06152 A11 2.10144 0.00000 0.00000 -0.00016 -0.00016 2.10128 A12 2.10767 0.00001 0.00000 0.00013 0.00013 2.10780 A13 2.09042 0.00000 0.00000 -0.00132 -0.00132 2.08910 A14 2.10171 0.00001 0.00000 0.00112 0.00113 2.10284 A15 1.61401 0.00000 0.00000 0.00438 0.00437 1.61839 A16 2.02041 0.00002 0.00000 0.00165 0.00164 2.02205 A17 1.74194 0.00004 0.00000 -0.00006 -0.00006 1.74188 A18 1.71083 -0.00009 0.00000 -0.00816 -0.00815 1.70268 A19 1.98217 0.00000 0.00000 -0.00089 -0.00091 1.98126 A20 1.87558 -0.00003 0.00000 -0.00256 -0.00258 1.87300 A21 1.92358 0.00003 0.00000 0.00060 0.00056 1.92413 A22 1.91097 -0.00006 0.00000 -0.00577 -0.00577 1.90520 A23 1.90878 0.00012 0.00000 0.01139 0.01140 1.92017 A24 1.85845 -0.00007 0.00000 -0.00335 -0.00333 1.85512 A25 1.98127 0.00000 0.00000 -0.00001 -0.00002 1.98125 A26 1.92382 0.00003 0.00000 0.00038 0.00032 1.92414 A27 1.87616 -0.00003 0.00000 -0.00312 -0.00314 1.87301 A28 1.90901 0.00012 0.00000 0.01117 0.01117 1.92018 A29 1.91116 -0.00006 0.00000 -0.00597 -0.00597 1.90519 A30 1.85815 -0.00008 0.00000 -0.00305 -0.00303 1.85512 A31 1.23263 -0.00012 0.00000 -0.01121 -0.01122 1.22141 A32 1.23277 -0.00013 0.00000 -0.01135 -0.01135 1.22142 A33 1.90344 0.00000 0.00000 -0.00015 -0.00014 1.90330 A34 2.35370 -0.00001 0.00000 -0.00013 -0.00013 2.35358 A35 2.02603 0.00001 0.00000 0.00027 0.00027 2.02631 A36 1.74710 -0.00006 0.00000 -0.00878 -0.00876 1.73834 A37 1.87520 0.00000 0.00000 0.00001 -0.00002 1.87517 A38 1.56011 0.00003 0.00000 0.00402 0.00403 1.56414 A39 1.86684 0.00000 0.00000 0.00041 0.00041 1.86725 A40 2.10024 -0.00001 0.00000 0.00128 0.00129 2.10153 A41 2.19854 0.00002 0.00000 0.00024 0.00024 2.19878 A42 1.87527 0.00000 0.00000 -0.00010 -0.00012 1.87515 A43 1.73728 -0.00002 0.00000 0.00070 0.00071 1.73799 A44 1.56450 0.00001 0.00000 -0.00028 -0.00027 1.56423 A45 1.86764 0.00000 0.00000 -0.00036 -0.00036 1.86728 A46 2.19809 0.00001 0.00000 0.00071 0.00070 2.19879 A47 2.10209 0.00000 0.00000 -0.00048 -0.00049 2.10160 A48 1.90312 0.00000 0.00000 0.00017 0.00017 1.90329 A49 2.35373 -0.00001 0.00000 -0.00016 -0.00016 2.35358 A50 2.02633 0.00001 0.00000 -0.00001 -0.00001 2.02632 A51 1.88357 0.00001 0.00000 -0.00006 -0.00006 1.88351 D1 -0.59534 -0.00004 0.00000 -0.00430 -0.00431 -0.59965 D2 2.71291 0.00001 0.00000 -0.00182 -0.00181 2.71109 D3 2.95895 -0.00010 0.00000 -0.00981 -0.00982 2.94913 D4 -0.01599 -0.00006 0.00000 -0.00732 -0.00733 -0.02332 D5 1.19641 0.00001 0.00000 0.00000 -0.00001 1.19640 D6 -1.77852 0.00006 0.00000 0.00248 0.00248 -1.77604 D7 0.57085 0.00004 0.00000 0.00303 0.00303 0.57388 D8 2.71922 0.00022 0.00000 0.01793 0.01793 2.73714 D9 -1.54553 0.00014 0.00000 0.01275 0.01274 -1.53279 D10 -2.96545 0.00010 0.00000 0.00873 0.00873 -2.95672 D11 -0.81708 0.00028 0.00000 0.02363 0.02363 -0.79345 D12 1.20136 0.00020 0.00000 0.01845 0.01844 1.21980 D13 -1.15295 0.00004 0.00000 0.00113 0.00113 -1.15181 D14 0.99542 0.00022 0.00000 0.01603 0.01603 1.01145 D15 3.01386 0.00013 0.00000 0.01084 0.01085 3.02471 D16 -2.97194 -0.00003 0.00000 -0.00682 -0.00682 -2.97876 D17 -1.02581 -0.00005 0.00000 -0.00994 -0.00994 -1.03575 D18 1.20395 -0.00002 0.00000 -0.00811 -0.00811 1.19584 D19 -0.86337 -0.00003 0.00000 -0.00760 -0.00760 -0.87098 D20 1.08275 -0.00006 0.00000 -0.01073 -0.01072 1.07203 D21 -2.97067 -0.00003 0.00000 -0.00890 -0.00889 -2.97956 D22 1.19654 -0.00003 0.00000 -0.00814 -0.00815 1.18839 D23 -3.14052 -0.00005 0.00000 -0.01126 -0.01127 3.13140 D24 -0.91075 -0.00002 0.00000 -0.00944 -0.00944 -0.92019 D25 -0.00074 0.00000 0.00000 0.00073 0.00073 -0.00001 D26 -2.97583 0.00005 0.00000 0.00272 0.00273 -2.97310 D27 2.97482 -0.00005 0.00000 -0.00172 -0.00173 2.97309 D28 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D29 0.59532 0.00004 0.00000 0.00427 0.00428 0.59960 D30 -2.95776 0.00010 0.00000 0.00869 0.00869 -2.94907 D31 -1.19844 0.00000 0.00000 0.00196 0.00197 -1.19647 D32 -2.71339 -0.00001 0.00000 0.00224 0.00224 -2.71114 D33 0.01672 0.00005 0.00000 0.00666 0.00666 0.02338 D34 1.77603 -0.00005 0.00000 -0.00006 -0.00006 1.77597 D35 -0.56853 -0.00003 0.00000 -0.00518 -0.00518 -0.57371 D36 1.54778 -0.00013 0.00000 -0.01482 -0.01481 1.53297 D37 -2.71706 -0.00022 0.00000 -0.01991 -0.01991 -2.73698 D38 2.96608 -0.00009 0.00000 -0.00932 -0.00932 2.95676 D39 -1.20080 -0.00019 0.00000 -0.01895 -0.01895 -1.21975 D40 0.81755 -0.00027 0.00000 -0.02405 -0.02405 0.79349 D41 1.15221 -0.00001 0.00000 -0.00039 -0.00040 1.15181 D42 -3.01467 -0.00011 0.00000 -0.01003 -0.01003 -3.02469 D43 -0.99632 -0.00020 0.00000 -0.01512 -0.01513 -1.01145 D44 1.04701 -0.00002 0.00000 -0.01044 -0.01044 1.03657 D45 2.99005 -0.00003 0.00000 -0.01059 -0.01058 2.97947 D46 -1.18400 -0.00004 0.00000 -0.01107 -0.01106 -1.19506 D47 -1.06114 -0.00002 0.00000 -0.01007 -0.01008 -1.07122 D48 0.88191 -0.00004 0.00000 -0.01021 -0.01022 0.87169 D49 2.99104 -0.00004 0.00000 -0.01069 -0.01070 2.98034 D50 -3.12098 -0.00003 0.00000 -0.00957 -0.00958 -3.13057 D51 -1.17794 -0.00004 0.00000 -0.00971 -0.00972 -1.18766 D52 0.93119 -0.00004 0.00000 -0.01020 -0.01020 0.92099 D53 -0.00168 -0.00001 0.00000 0.00157 0.00157 -0.00011 D54 -2.15816 -0.00014 0.00000 -0.00736 -0.00737 -2.16552 D55 2.09497 -0.00009 0.00000 -0.00666 -0.00665 2.08832 D56 -2.09805 0.00007 0.00000 0.00951 0.00951 -2.08855 D57 2.02865 -0.00006 0.00000 0.00059 0.00057 2.02922 D58 -0.00141 0.00000 0.00000 0.00129 0.00129 -0.00011 D59 2.15495 0.00012 0.00000 0.01034 0.01035 2.16531 D60 -0.00153 -0.00001 0.00000 0.00141 0.00142 -0.00011 D61 -2.03158 0.00004 0.00000 0.00212 0.00214 -2.02945 D62 2.19159 0.00011 0.00000 0.00659 0.00664 2.19823 D63 0.00076 0.00000 0.00000 -0.00071 -0.00070 0.00005 D64 -2.06251 0.00005 0.00000 0.00201 0.00203 -2.06048 D65 -2.18926 -0.00010 0.00000 -0.00882 -0.00885 -2.19811 D66 0.00076 0.00000 0.00000 -0.00071 -0.00070 0.00005 D67 2.06420 -0.00004 0.00000 -0.00362 -0.00362 2.06058 D68 -0.00102 -0.00001 0.00000 0.00096 0.00095 -0.00007 D69 1.94316 -0.00001 0.00000 -0.00377 -0.00379 1.93937 D70 -0.00947 0.00001 0.00000 -0.00040 -0.00040 -0.00987 D71 -2.67742 -0.00001 0.00000 -0.00403 -0.00403 -2.68145 D72 -1.20217 -0.00001 0.00000 -0.00298 -0.00299 -1.20516 D73 3.12839 0.00001 0.00000 0.00039 0.00040 3.12878 D74 0.46043 -0.00001 0.00000 -0.00323 -0.00323 0.45720 D75 0.01670 -0.00002 0.00000 -0.00057 -0.00057 0.01613 D76 -3.12194 -0.00002 0.00000 -0.00120 -0.00120 -3.12315 D77 -0.01192 0.00004 0.00000 0.01146 0.01146 -0.00046 D78 -1.86419 0.00006 0.00000 0.01086 0.01086 -1.85333 D79 1.78036 0.00006 0.00000 0.01135 0.01134 1.79170 D80 1.85104 -0.00002 0.00000 0.00175 0.00175 1.85280 D81 -0.00123 0.00000 0.00000 0.00115 0.00115 -0.00008 D82 -2.63987 0.00000 0.00000 0.00164 0.00164 -2.63823 D83 -1.79853 -0.00001 0.00000 0.00601 0.00602 -1.79251 D84 2.63239 0.00001 0.00000 0.00541 0.00541 2.63780 D85 -0.00625 0.00001 0.00000 0.00590 0.00590 -0.00036 D86 -1.93750 0.00000 0.00000 -0.00161 -0.00159 -1.93909 D87 1.20614 0.00002 0.00000 -0.00076 -0.00075 1.20539 D88 0.01155 -0.00001 0.00000 -0.00154 -0.00155 0.01000 D89 -3.12799 0.00001 0.00000 -0.00070 -0.00071 -3.12870 D90 2.68341 0.00000 0.00000 -0.00159 -0.00159 2.68182 D91 -0.45613 0.00002 0.00000 -0.00075 -0.00075 -0.45688 D92 -0.01747 0.00002 0.00000 0.00129 0.00129 -0.01617 D93 3.12251 0.00000 0.00000 0.00062 0.00063 3.12314 Item Value Threshold Converged? Maximum Force 0.000624 0.000015 NO RMS Force 0.000085 0.000010 NO Maximum Displacement 0.042925 0.000060 NO RMS Displacement 0.007703 0.000040 NO Predicted change in Energy=-4.951828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346497 0.217270 0.544849 2 6 0 -0.627075 -0.818466 1.139777 3 6 0 0.707567 -0.992153 0.766264 4 6 0 1.243930 -0.119845 -0.180115 5 6 0 0.798384 1.301422 -0.210013 6 6 0 -0.655975 1.490707 0.197095 7 1 0 -2.439891 0.281557 0.668550 8 1 0 -1.134421 -1.572971 1.757997 9 1 0 1.263306 -1.885000 1.086970 10 1 0 2.225597 -0.325574 -0.637235 11 1 0 1.458516 1.874625 0.499844 12 1 0 -1.216393 2.027575 -0.615992 13 1 0 0.973238 1.742492 -1.228978 14 1 0 -0.702162 2.155742 1.104744 15 6 0 -1.878806 0.356319 -2.230007 16 6 0 -1.335443 -0.751108 -1.397489 17 6 0 0.011932 -0.926918 -1.774393 18 6 0 0.299396 0.072003 -2.839385 19 1 0 -1.999055 -1.526135 -1.006740 20 1 0 0.575121 -1.861929 -1.726505 21 8 0 -0.860540 0.836555 -3.078287 22 8 0 1.275941 0.352199 -3.515814 23 8 0 -2.964164 0.905668 -2.329594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394366 0.000000 3 C 2.393932 1.396764 0.000000 4 C 2.711002 2.393919 1.394360 0.000000 5 C 2.519070 2.889255 2.494364 1.489767 0.000000 6 C 1.489763 2.494346 2.889255 2.519088 1.522079 7 H 1.102246 2.172190 3.396819 3.801565 3.506911 8 H 2.172940 1.099488 2.171130 3.394762 3.983834 9 H 3.394776 2.171134 1.099488 2.172937 3.471542 10 H 3.801560 3.396829 2.172222 1.102248 2.206031 11 H 3.258365 3.465825 2.975452 2.118089 1.126158 12 H 2.154456 3.395581 3.838100 3.294631 2.179780 13 H 3.294531 3.838035 3.395564 2.154457 1.124013 14 H 2.118094 2.975362 3.465711 3.258288 2.170274 15 C 2.828871 3.781850 4.181548 3.765670 3.484385 16 C 2.170381 2.635154 2.985602 2.921243 3.190015 17 C 2.921195 2.985378 2.634976 2.170463 2.833954 18 C 3.766046 4.181508 3.781498 2.828544 2.945175 19 H 2.423370 2.643985 3.279403 3.630140 4.056540 20 H 3.629702 3.278668 2.643473 2.423527 3.515165 21 O 3.707665 4.537142 4.536926 3.707141 3.345911 22 O 4.835739 5.163957 4.523994 3.369085 3.472378 23 O 3.369445 4.524506 5.164075 4.835286 4.336590 6 7 8 9 10 6 C 0.000000 7 H 2.206053 0.000000 8 H 3.471519 2.516033 0.000000 9 H 3.983831 4.310767 2.509329 0.000000 10 H 3.506913 4.882669 4.310783 2.516087 0.000000 11 H 2.170282 4.214724 4.493572 3.810197 2.592728 12 H 1.124013 2.489091 4.313522 4.935304 4.169539 13 H 2.179774 4.169460 4.935235 4.313520 2.489068 14 H 1.126158 2.592785 3.810103 4.493437 4.214641 15 C 2.944991 2.953310 4.492264 5.089078 4.455112 16 C 2.833744 2.560219 3.266949 3.769846 3.666070 17 C 3.190263 3.666037 3.769521 3.266689 2.560284 18 C 3.485063 4.455695 5.088977 4.491686 2.952588 19 H 3.514885 2.503735 2.897164 3.892994 4.407444 20 H 4.056600 4.406940 3.892016 2.896511 2.504189 21 O 3.346324 4.103798 5.410218 5.409893 4.102867 22 O 4.337533 5.596544 6.109763 5.117699 3.106033 23 O 3.471911 3.106967 5.118594 6.110011 5.595860 11 12 13 14 15 11 H 0.000000 12 H 2.902347 0.000000 13 H 1.800494 2.291617 0.000000 14 H 2.261296 1.800498 2.902413 0.000000 15 C 4.571111 2.415975 3.325311 3.967742 0.000000 16 C 4.277914 2.888943 3.402418 3.887415 1.488195 17 C 3.887596 3.402897 2.889176 4.278103 2.330059 18 C 3.967802 3.326463 2.416197 4.571788 2.279637 19 H 5.078362 3.659795 4.423555 4.438076 2.248215 20 H 4.438339 4.423913 3.660312 5.078298 3.346027 21 O 4.388465 2.758270 2.757428 4.388973 1.409636 22 O 4.298445 4.174636 2.693356 5.339965 3.406721 23 O 5.338979 2.692548 4.173101 4.298141 1.220534 16 17 18 19 20 16 C 0.000000 17 C 1.410102 0.000000 18 C 2.330080 1.488182 0.000000 19 H 1.092580 2.234372 3.345969 0.000000 20 H 2.234375 1.092575 2.248247 2.693919 0.000000 21 O 2.360358 2.360336 1.409633 3.342129 3.342193 22 O 3.538914 2.503279 1.220535 4.533121 2.931746 23 O 2.503290 3.538894 3.406715 2.931730 4.533194 21 22 23 21 O 0.000000 22 O 2.233961 0.000000 23 O 2.233954 4.437560 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 1.371013 -1.355400 0.133745 2 6 0 2.306791 -0.697723 -0.663775 3 6 0 2.306428 0.699041 -0.663238 4 6 0 1.370301 1.355602 0.134782 5 6 0 0.965595 0.760526 1.439198 6 6 0 0.966074 -0.761553 1.438645 7 1 0 1.212544 -2.441240 0.029896 8 1 0 2.915312 -1.253564 -1.391522 9 1 0 2.914659 1.255765 -1.390553 10 1 0 1.211172 2.441429 0.031778 11 1 0 1.692323 1.130087 2.216066 12 1 0 -0.044654 -1.146756 1.744346 13 1 0 -0.045412 1.144861 1.745070 14 1 0 1.693127 -1.131209 2.215164 15 6 0 -1.424967 -1.139877 -0.238486 16 6 0 -0.292015 -0.704972 -1.099882 17 6 0 -0.292131 0.705129 -1.099768 18 6 0 -1.425196 1.139760 -0.238406 19 1 0 0.066135 -1.346783 -1.908299 20 1 0 0.066198 1.347136 -1.907943 21 8 0 -2.077230 -0.000141 0.273985 22 8 0 -1.886154 2.218667 0.098020 23 8 0 -1.885711 -2.218893 0.097882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200803 0.8808645 0.6754193 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 470.5611516426 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) = -0.504198398134E-01 A.U. after 14 cycles Convg = 0.3596D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.85D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000467 0.000007081 0.000013821 2 6 -0.000007570 -0.000001940 0.000001662 3 6 0.000005428 -0.000001174 0.000001505 4 6 0.000008672 0.000007399 0.000007454 5 6 -0.000006705 -0.000010560 -0.000003018 6 6 0.000004448 -0.000008254 -0.000003727 7 1 -0.000002752 0.000000800 -0.000003400 8 1 -0.000000184 0.000000316 0.000000703 9 1 0.000000552 0.000000111 0.000000546 10 1 -0.000000467 -0.000003594 -0.000001401 11 1 -0.000001358 0.000002612 -0.000000400 12 1 -0.000010081 0.000010867 0.000007603 13 1 0.000013800 0.000005086 -0.000001783 14 1 0.000000511 0.000002378 -0.000001309 15 6 -0.000001105 -0.000000309 -0.000002610 16 6 0.000001023 -0.000011547 -0.000009217 17 6 -0.000003695 -0.000001330 -0.000004974 18 6 0.000001889 0.000003069 0.000000323 19 1 0.000000614 0.000000610 0.000002496 20 1 0.000000545 -0.000000600 -0.000003598 21 8 -0.000001664 -0.000000463 -0.000000679 22 8 -0.000000815 -0.000000519 0.000000172 23 8 -0.000001552 -0.000000040 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013821 RMS 0.000004889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012838 RMS 0.000001970 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06875 0.00179 0.00407 0.00811 0.00832 Eigenvalues --- 0.01136 0.01157 0.01200 0.01635 0.01780 Eigenvalues --- 0.02091 0.02346 0.02457 0.02731 0.02984 Eigenvalues --- 0.03329 0.03503 0.03625 0.03714 0.03743 Eigenvalues --- 0.03814 0.03858 0.04435 0.04946 0.04960 Eigenvalues --- 0.05672 0.06142 0.06259 0.06546 0.06566 Eigenvalues --- 0.08421 0.10700 0.10964 0.11158 0.11467 Eigenvalues --- 0.11736 0.14109 0.16079 0.16799 0.24781 Eigenvalues --- 0.25953 0.27886 0.31233 0.31518 0.33085 Eigenvalues --- 0.33617 0.34375 0.34507 0.35479 0.35735 Eigenvalues --- 0.36320 0.37276 0.38723 0.38878 0.39354 Eigenvalues --- 0.40098 0.43238 0.50116 0.52876 0.60866 Eigenvalues --- 0.66847 1.17544 1.18478 Eigenvectors required to have negative eigenvalues: R4 R11 R21 D84 D82 1 0.56781 0.56771 -0.14928 0.13652 -0.13645 R1 R7 R5 D29 D1 1 -0.13088 -0.13087 0.12987 -0.11223 0.11223 RFO step: Lambda0=2.191251847D-09 Lambda=-2.53314480D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025445 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R2 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R3 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R4 4.10143 0.00001 0.00000 0.00003 0.00003 4.10145 R5 2.63950 0.00001 0.00000 -0.00001 -0.00001 2.63950 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 2.63496 0.00000 0.00000 0.00003 0.00003 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 4.10158 0.00001 0.00000 -0.00013 -0.00013 4.10145 R12 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R13 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R14 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R15 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R17 4.33053 0.00001 0.00000 0.00052 0.00052 4.33105 R18 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R19 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R20 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R21 2.66471 0.00000 0.00000 0.00002 0.00002 2.66472 R22 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.81226 0.00000 0.00000 0.00002 0.00002 2.81227 R24 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A2 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A3 1.61860 0.00000 0.00000 -0.00008 -0.00008 1.61852 A4 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A5 1.74175 0.00000 0.00000 0.00008 0.00008 1.74184 A6 1.70269 0.00000 0.00000 -0.00005 -0.00005 1.70264 A7 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A8 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A9 2.10127 0.00000 0.00000 0.00001 0.00001 2.10129 A10 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A11 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A12 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.08910 0.00000 0.00000 -0.00004 -0.00004 2.08907 A14 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A15 1.61839 0.00000 0.00000 0.00014 0.00014 1.61852 A16 2.02205 0.00000 0.00000 0.00004 0.00004 2.02209 A17 1.74188 0.00000 0.00000 -0.00004 -0.00004 1.74184 A18 1.70268 0.00000 0.00000 -0.00004 -0.00004 1.70263 A19 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A22 1.90520 0.00000 0.00000 -0.00006 -0.00006 1.90514 A23 1.92017 0.00000 0.00000 0.00013 0.00013 1.92031 A24 1.85512 0.00000 0.00000 -0.00009 -0.00009 1.85503 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87300 A28 1.92018 0.00000 0.00000 0.00012 0.00012 1.92031 A29 1.90519 0.00000 0.00000 -0.00005 -0.00005 1.90514 A30 1.85512 0.00000 0.00000 -0.00009 -0.00009 1.85503 A31 1.22141 0.00000 0.00000 -0.00013 -0.00013 1.22129 A32 1.22142 0.00000 0.00000 -0.00013 -0.00013 1.22129 A33 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A34 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A35 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A36 1.73834 0.00000 0.00000 -0.00018 -0.00018 1.73816 A37 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A38 1.56414 0.00000 0.00000 0.00009 0.00009 1.56423 A39 1.86725 0.00000 0.00000 0.00002 0.00002 1.86726 A40 2.10153 0.00000 0.00000 0.00003 0.00003 2.10155 A41 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A42 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A43 1.73799 0.00000 0.00000 0.00017 0.00017 1.73816 A44 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A45 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A46 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A47 2.10160 0.00000 0.00000 -0.00005 -0.00005 2.10155 A48 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A49 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A50 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A51 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59965 0.00000 0.00000 -0.00003 -0.00003 -0.59968 D2 2.71109 0.00000 0.00000 -0.00005 -0.00005 2.71104 D3 2.94913 0.00000 0.00000 -0.00009 -0.00009 2.94904 D4 -0.02332 0.00000 0.00000 -0.00010 -0.00010 -0.02342 D5 1.19640 0.00000 0.00000 0.00002 0.00002 1.19642 D6 -1.77604 0.00000 0.00000 0.00000 0.00000 -1.77605 D7 0.57388 0.00000 0.00000 -0.00003 -0.00003 0.57385 D8 2.73714 0.00000 0.00000 0.00015 0.00015 2.73730 D9 -1.53279 0.00000 0.00000 0.00004 0.00004 -1.53274 D10 -2.95672 0.00000 0.00000 0.00003 0.00003 -2.95669 D11 -0.79345 0.00000 0.00000 0.00021 0.00021 -0.79324 D12 1.21980 0.00000 0.00000 0.00010 0.00010 1.21990 D13 -1.15181 0.00000 0.00000 0.00001 0.00001 -1.15180 D14 1.01145 0.00000 0.00000 0.00020 0.00020 1.01165 D15 3.02471 0.00000 0.00000 0.00009 0.00009 3.02479 D16 -2.97876 0.00000 0.00000 -0.00034 -0.00034 -2.97911 D17 -1.03575 0.00000 0.00000 -0.00040 -0.00040 -1.03615 D18 1.19584 0.00000 0.00000 -0.00037 -0.00037 1.19547 D19 -0.87098 0.00000 0.00000 -0.00036 -0.00036 -0.87133 D20 1.07203 0.00000 0.00000 -0.00042 -0.00042 1.07162 D21 -2.97956 0.00000 0.00000 -0.00039 -0.00039 -2.97995 D22 1.18839 0.00000 0.00000 -0.00035 -0.00035 1.18804 D23 3.13140 0.00000 0.00000 -0.00041 -0.00041 3.13099 D24 -0.92019 0.00000 0.00000 -0.00038 -0.00038 -0.92058 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.97310 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D27 2.97309 0.00000 0.00000 0.00002 0.00002 2.97312 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.59960 0.00000 0.00000 0.00008 0.00008 0.59968 D30 -2.94907 0.00000 0.00000 0.00002 0.00002 -2.94904 D31 -1.19647 0.00000 0.00000 0.00005 0.00005 -1.19642 D32 -2.71114 0.00000 0.00000 0.00010 0.00010 -2.71104 D33 0.02338 0.00000 0.00000 0.00004 0.00004 0.02342 D34 1.77597 0.00000 0.00000 0.00007 0.00007 1.77605 D35 -0.57371 0.00000 0.00000 -0.00014 -0.00014 -0.57385 D36 1.53297 0.00000 0.00000 -0.00023 -0.00023 1.53274 D37 -2.73698 0.00000 0.00000 -0.00032 -0.00032 -2.73730 D38 2.95676 0.00000 0.00000 -0.00007 -0.00007 2.95669 D39 -1.21975 0.00000 0.00000 -0.00016 -0.00016 -1.21990 D40 0.79349 0.00000 0.00000 -0.00025 -0.00025 0.79324 D41 1.15181 0.00000 0.00000 -0.00001 -0.00001 1.15180 D42 -3.02469 0.00000 0.00000 -0.00010 -0.00010 -3.02479 D43 -1.01145 0.00000 0.00000 -0.00019 -0.00019 -1.01165 D44 1.03657 0.00000 0.00000 -0.00041 -0.00041 1.03615 D45 2.97947 0.00000 0.00000 -0.00037 -0.00037 2.97911 D46 -1.19506 0.00000 0.00000 -0.00040 -0.00040 -1.19547 D47 -1.07122 0.00000 0.00000 -0.00040 -0.00040 -1.07162 D48 0.87169 0.00000 0.00000 -0.00035 -0.00035 0.87134 D49 2.98034 0.00000 0.00000 -0.00039 -0.00039 2.97995 D50 -3.13057 0.00000 0.00000 -0.00042 -0.00042 -3.13099 D51 -1.18766 0.00000 0.00000 -0.00037 -0.00037 -1.18803 D52 0.92099 0.00000 0.00000 -0.00041 -0.00041 0.92058 D53 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D54 -2.16552 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D55 2.08832 0.00000 0.00000 0.00006 0.00006 2.08838 D56 -2.08855 0.00000 0.00000 0.00017 0.00017 -2.08838 D57 2.02922 0.00000 0.00000 0.00004 0.00004 2.02927 D58 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D59 2.16531 0.00000 0.00000 0.00023 0.00023 2.16554 D60 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D61 -2.02945 0.00000 0.00000 0.00018 0.00018 -2.02927 D62 2.19823 0.00000 0.00000 0.00004 0.00004 2.19828 D63 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D64 -2.06048 0.00000 0.00000 0.00000 0.00000 -2.06048 D65 -2.19811 0.00000 0.00000 -0.00016 -0.00016 -2.19828 D66 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D67 2.06058 0.00000 0.00000 -0.00010 -0.00010 2.06048 D68 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D69 1.93937 0.00000 0.00000 -0.00013 -0.00013 1.93924 D70 -0.00987 0.00000 0.00000 -0.00005 -0.00005 -0.00992 D71 -2.68145 0.00000 0.00000 -0.00013 -0.00013 -2.68159 D72 -1.20516 0.00000 0.00000 -0.00011 -0.00011 -1.20527 D73 3.12878 0.00000 0.00000 -0.00003 -0.00003 3.12875 D74 0.45720 0.00000 0.00000 -0.00011 -0.00011 0.45709 D75 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D76 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D77 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D78 -1.85333 0.00000 0.00000 0.00027 0.00027 -1.85306 D79 1.79170 0.00000 0.00000 0.00046 0.00046 1.79216 D80 1.85280 0.00000 0.00000 0.00026 0.00026 1.85306 D81 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D82 -2.63823 0.00000 0.00000 0.00026 0.00026 -2.63797 D83 -1.79251 0.00000 0.00000 0.00035 0.00035 -1.79216 D84 2.63780 0.00000 0.00000 0.00017 0.00017 2.63797 D85 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D86 -1.93909 0.00000 0.00000 -0.00015 -0.00015 -1.93924 D87 1.20539 0.00000 0.00000 -0.00012 -0.00012 1.20527 D88 0.01000 0.00000 0.00000 -0.00008 -0.00008 0.00992 D89 -3.12870 0.00000 0.00000 -0.00005 -0.00005 -3.12875 D90 2.68182 0.00000 0.00000 -0.00024 -0.00024 2.68159 D91 -0.45688 0.00000 0.00000 -0.00021 -0.00021 -0.45709 D92 -0.01617 0.00000 0.00000 0.00004 0.00004 -0.01613 D93 3.12314 0.00000 0.00000 0.00002 0.00002 3.12316 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001171 0.000060 NO RMS Displacement 0.000254 0.000040 NO Predicted change in Energy=-1.157010D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346496 0.217405 0.544713 2 6 0 -0.627208 -0.818357 1.139782 3 6 0 0.707438 -0.992192 0.766364 4 6 0 1.243943 -0.119994 -0.180060 5 6 0 0.798569 1.301323 -0.209987 6 6 0 -0.655825 1.490754 0.196934 7 1 0 -2.439906 0.281792 0.668251 8 1 0 -1.134665 -1.572749 1.758047 9 1 0 1.263090 -1.885051 1.087184 10 1 0 2.225611 -0.325882 -0.637105 11 1 0 1.458620 1.874416 0.500047 12 1 0 -1.216194 2.027712 -0.616133 13 1 0 0.973779 1.742473 -1.228862 14 1 0 -0.702004 2.155832 1.104564 15 6 0 -1.879032 0.356027 -2.229927 16 6 0 -1.335354 -0.751293 -1.397481 17 6 0 0.012049 -0.926790 -1.774467 18 6 0 0.299228 0.072312 -2.839378 19 1 0 -1.998744 -1.526460 -1.006639 20 1 0 0.575377 -1.861735 -1.726846 21 8 0 -0.860915 0.836573 -3.078208 22 8 0 1.275684 0.352818 -3.515806 23 8 0 -2.964537 0.905100 -2.329444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393930 1.396761 0.000000 4 C 2.710998 2.393930 1.394376 0.000000 5 C 2.519078 2.889249 2.494349 1.489763 0.000000 6 C 1.489763 2.494349 2.889249 2.519078 1.522081 7 H 1.102249 2.172220 3.396827 3.801553 3.506916 8 H 2.172948 1.099487 2.171135 3.394781 3.983823 9 H 3.394781 2.171135 1.099487 2.172948 3.471515 10 H 3.801553 3.396827 2.172220 1.102249 2.206054 11 H 3.258274 3.465683 2.975338 2.118089 1.126166 12 H 2.154473 3.395623 3.838161 3.294704 2.179877 13 H 3.294704 3.838161 3.395623 2.154473 1.124018 14 H 2.118089 2.975338 3.465683 3.258274 2.170241 15 C 2.828681 3.781690 4.181541 3.765837 3.484722 16 C 2.170396 2.635084 2.985508 2.921203 3.190141 17 C 2.921203 2.985507 2.635084 2.170396 2.833849 18 C 3.765837 4.181541 3.781689 2.828681 2.945081 19 H 2.423466 2.643793 3.279086 3.629931 4.056596 20 H 3.629931 3.279085 2.643793 2.423466 3.515054 21 O 3.707386 4.537053 4.537052 3.707386 3.346127 22 O 4.835492 5.164024 4.524260 3.369237 3.472137 23 O 3.369237 4.524261 5.164024 4.835491 4.337056 6 7 8 9 10 6 C 0.000000 7 H 2.206054 0.000000 8 H 3.471515 2.516074 0.000000 9 H 3.983823 4.310788 2.509347 0.000000 10 H 3.506916 4.882650 4.310788 2.516074 0.000000 11 H 2.170241 4.214646 4.493399 3.810059 2.592817 12 H 1.124018 2.489047 4.313549 4.935368 4.169636 13 H 2.179877 4.169636 4.935368 4.313549 2.489047 14 H 1.126166 2.592817 3.810059 4.493399 4.214646 15 C 2.945081 2.952884 4.492014 5.089066 4.455355 16 C 2.833849 2.560184 3.266867 3.769732 3.666009 17 C 3.190142 3.666009 3.769731 3.266867 2.560185 18 C 3.484723 4.455355 5.089066 4.492014 2.952883 19 H 3.515054 2.503927 2.896940 3.892589 4.407167 20 H 4.056596 4.407167 3.892587 2.896940 2.503928 21 O 3.346128 4.103284 5.410095 5.410095 4.103283 22 O 4.337057 5.596158 6.109920 5.118177 3.106431 23 O 3.472136 3.106432 5.118178 6.109920 5.596157 11 12 13 14 15 11 H 0.000000 12 H 2.902410 0.000000 13 H 1.800445 2.291894 0.000000 14 H 2.261178 1.800445 2.902410 0.000000 15 C 4.571453 2.416240 3.326093 3.967811 0.000000 16 C 4.277996 2.889217 3.402852 3.887510 1.488191 17 C 3.887510 3.402852 2.889217 4.277996 2.330075 18 C 3.967811 3.326095 2.416241 4.571454 2.279637 19 H 5.078329 3.660194 4.423935 4.438241 2.248226 20 H 4.438242 4.423936 3.660195 5.078329 3.345995 21 O 4.388766 2.758051 2.758050 4.388767 1.409634 22 O 4.298348 4.174066 2.693028 5.339468 3.406719 23 O 5.339467 2.693027 4.174064 4.298348 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330075 1.488191 0.000000 19 H 1.092578 2.234380 3.345995 0.000000 20 H 2.234380 1.092578 2.248226 2.693920 0.000000 21 O 2.360350 2.360350 1.409634 3.342151 3.342151 22 O 3.538910 2.503284 1.220535 4.533154 2.931732 23 O 2.503284 3.538910 3.406719 2.931732 4.533154 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233958 4.437561 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 1.370632 -1.355499 0.134245 2 6 0 2.306622 -0.698379 -0.663503 3 6 0 2.306622 0.698381 -0.663502 4 6 0 1.370631 1.355499 0.134246 5 6 0 0.965839 0.761040 1.438913 6 6 0 0.965839 -0.761041 1.438912 7 1 0 1.211793 -2.441325 0.030783 8 1 0 2.915033 -1.254672 -1.390997 9 1 0 2.915032 1.254675 -1.390996 10 1 0 1.211791 2.441325 0.030785 11 1 0 1.692809 1.130588 2.215572 12 1 0 -0.044940 -1.145948 1.744835 13 1 0 -0.044941 1.145946 1.744836 14 1 0 1.692811 -1.130590 2.215570 15 6 0 -1.425084 -1.139818 -0.238440 16 6 0 -0.292078 -0.705055 -1.099829 17 6 0 -0.292079 0.705056 -1.099829 18 6 0 -1.425085 1.139818 -0.238440 19 1 0 0.066121 -1.346960 -1.908148 20 1 0 0.066120 1.346961 -1.908147 21 8 0 -2.077239 0.000000 0.273981 22 8 0 -1.885930 2.218780 0.097964 23 8 0 -1.885929 -2.218781 0.097964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808632 0.6754180 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 470.5604753466 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) = -0.504198513873E-01 A.U. after 10 cycles Convg = 0.6210D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000003 0.000000007 0.000000011 2 6 -0.000000004 0.000000000 -0.000000003 3 6 0.000000002 0.000000002 0.000000002 4 6 0.000000004 -0.000000001 0.000000003 5 6 0.000000000 -0.000000003 0.000000003 6 6 0.000000001 0.000000000 0.000000002 7 1 -0.000000001 0.000000000 -0.000000001 8 1 -0.000000001 0.000000001 -0.000000002 9 1 0.000000000 -0.000000001 0.000000000 10 1 0.000000000 -0.000000001 0.000000000 11 1 0.000000000 0.000000002 -0.000000002 12 1 -0.000000001 0.000000002 0.000000002 13 1 0.000000000 -0.000000001 -0.000000001 14 1 0.000000001 0.000000001 -0.000000001 15 6 0.000000002 -0.000000007 -0.000000002 16 6 0.000000001 -0.000000005 -0.000000006 17 6 -0.000000005 0.000000000 -0.000000001 18 6 0.000000006 0.000000007 -0.000000003 19 1 0.000000001 -0.000000001 0.000000002 20 1 0.000000002 0.000000000 -0.000000001 21 8 -0.000000011 -0.000000002 -0.000000001 22 8 0.000000001 -0.000000005 0.000000005 23 8 -0.000000001 0.000000005 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000011 RMS 0.000000003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000012 RMS 0.000000002 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06876 0.00179 0.00407 0.00811 0.00832 Eigenvalues --- 0.01136 0.01157 0.01200 0.01635 0.01780 Eigenvalues --- 0.02091 0.02346 0.02457 0.02731 0.02984 Eigenvalues --- 0.03329 0.03503 0.03625 0.03714 0.03743 Eigenvalues --- 0.03814 0.03858 0.04435 0.04946 0.04960 Eigenvalues --- 0.05672 0.06142 0.06259 0.06545 0.06566 Eigenvalues --- 0.08421 0.10696 0.10964 0.11157 0.11468 Eigenvalues --- 0.11736 0.14109 0.16080 0.16799 0.24780 Eigenvalues --- 0.25952 0.27887 0.31232 0.31517 0.33084 Eigenvalues --- 0.33617 0.34375 0.34507 0.35478 0.35735 Eigenvalues --- 0.36320 0.37276 0.38723 0.38878 0.39354 Eigenvalues --- 0.40097 0.43237 0.50115 0.52873 0.60865 Eigenvalues --- 0.66846 1.17544 1.18478 Eigenvectors required to have negative eigenvalues: R4 R11 R21 D84 D82 1 -0.56778 -0.56778 0.14929 -0.13647 0.13647 R1 R7 R5 D1 D29 1 0.13088 0.13088 -0.12988 -0.11221 0.11221 RFO step: Lambda0=1.318389842D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R3 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R4 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R5 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R12 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 4.33105 0.00000 0.00000 0.00000 0.00000 4.33105 R18 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R19 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R20 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R21 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A2 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A3 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A4 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A5 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A6 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A7 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A8 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A11 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A12 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A14 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A15 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A18 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A22 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A27 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.22129 0.00000 0.00000 0.00000 0.00000 1.22129 A32 1.22129 0.00000 0.00000 0.00000 0.00000 1.22129 A33 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A34 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A35 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A36 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A37 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A38 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A39 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A40 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A41 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A42 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A43 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A44 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A45 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A46 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A47 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A48 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A49 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A50 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A51 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D2 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D3 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D4 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D5 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D6 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D7 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D8 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D9 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D10 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D11 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D12 1.21990 0.00000 0.00000 0.00000 0.00000 1.21991 D13 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D14 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D15 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D16 -2.97911 0.00000 0.00000 0.00000 0.00000 -2.97911 D17 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D18 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D19 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D20 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D21 -2.97995 0.00000 0.00000 0.00000 0.00000 -2.97995 D22 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D23 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D24 -0.92058 0.00000 0.00000 0.00000 0.00000 -0.92058 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D27 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D30 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D31 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D32 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D33 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D34 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D35 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D36 1.53274 0.00000 0.00000 0.00000 0.00000 1.53274 D37 -2.73730 0.00000 0.00000 0.00000 0.00000 -2.73730 D38 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D39 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D40 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D41 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D42 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D43 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D44 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D45 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D46 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D47 -1.07162 0.00000 0.00000 0.00000 0.00000 -1.07162 D48 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D49 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D50 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D51 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18803 D52 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D55 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D56 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D57 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D62 2.19828 0.00000 0.00000 0.00000 0.00000 2.19828 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 -2.06048 0.00000 0.00000 0.00000 0.00000 -2.06048 D65 -2.19828 0.00000 0.00000 0.00000 0.00000 -2.19828 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D70 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D71 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D72 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D73 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D74 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D75 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D76 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D79 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D80 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D83 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D84 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D87 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D88 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D89 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D90 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D91 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D92 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D93 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-4.648033D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1022 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1704 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5221 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,13) 1.124 -DE/DX = 0.0 ! ! R15 R(6,12) 1.124 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(12,13) 2.2919 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,21) 1.4096 -DE/DX = 0.0 ! ! R20 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6948 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4823 -DE/DX = 0.0 ! ! A3 A(2,1,16) 92.7345 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.8572 -DE/DX = 0.0 ! ! A5 A(6,1,16) 99.7998 -DE/DX = 0.0 ! ! A6 A(7,1,16) 97.5538 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1163 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.7678 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.3949 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.3949 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.7678 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6948 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.4823 -DE/DX = 0.0 ! ! A15 A(3,4,17) 92.7345 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.8572 -DE/DX = 0.0 ! ! A17 A(5,4,17) 99.7999 -DE/DX = 0.0 ! ! A18 A(10,4,17) 97.5538 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5175 -DE/DX = 0.0 ! ! A20 A(4,5,11) 107.3148 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.246 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.1564 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.0255 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.2854 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5175 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.246 -DE/DX = 0.0 ! ! A27 A(1,6,14) 107.3148 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.0255 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.1564 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.2854 -DE/DX = 0.0 ! ! A31 A(6,12,13) 69.9745 -DE/DX = 0.0 ! ! A32 A(5,13,12) 69.9745 -DE/DX = 0.0 ! ! A33 A(16,15,21) 109.0508 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.8497 -DE/DX = 0.0 ! ! A35 A(21,15,23) 116.0992 -DE/DX = 0.0 ! ! A36 A(1,16,15) 99.5892 -DE/DX = 0.0 ! ! A37 A(1,16,17) 107.4389 -DE/DX = 0.0 ! ! A38 A(1,16,19) 89.6236 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9862 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.4101 -DE/DX = 0.0 ! ! A41 A(17,16,19) 125.9808 -DE/DX = 0.0 ! ! A42 A(4,17,16) 107.4389 -DE/DX = 0.0 ! ! A43 A(4,17,18) 99.5891 -DE/DX = 0.0 ! ! A44 A(4,17,20) 89.6236 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9862 -DE/DX = 0.0 ! ! A46 A(16,17,20) 125.9808 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.4101 -DE/DX = 0.0 ! ! A48 A(17,18,21) 109.0508 -DE/DX = 0.0 ! ! A49 A(17,18,22) 134.8497 -DE/DX = 0.0 ! ! A50 A(21,18,22) 116.0992 -DE/DX = 0.0 ! ! A51 A(15,21,18) 107.9172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.3313 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 168.9677 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3419 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 68.5497 -DE/DX = 0.0 ! ! D6 D(16,1,2,8) -101.7599 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.8791 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 156.8355 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -87.8198 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -169.4057 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -45.4493 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 69.8954 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -65.9933 -DE/DX = 0.0 ! ! D14 D(16,1,6,12) 57.9631 -DE/DX = 0.0 ! ! D15 D(16,1,6,14) 173.3078 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) -170.6902 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -59.3672 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 68.4953 -DE/DX = 0.0 ! ! D19 D(6,1,16,15) -49.9238 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) 61.3992 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) -170.7383 -DE/DX = 0.0 ! ! D22 D(7,1,16,15) 68.0694 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 179.3924 -DE/DX = 0.0 ! ! D24 D(7,1,16,19) -52.7451 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -170.3472 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 170.3472 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 34.3591 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -168.9677 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -68.5497 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -155.3313 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 1.3419 -DE/DX = 0.0 ! ! D34 D(9,3,4,17) 101.7599 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -32.8791 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 87.8198 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -156.8355 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 169.4057 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -69.8954 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 45.4493 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 65.9933 -DE/DX = 0.0 ! ! D42 D(17,4,5,11) -173.3078 -DE/DX = 0.0 ! ! D43 D(17,4,5,13) -57.9631 -DE/DX = 0.0 ! ! D44 D(3,4,17,16) 59.3672 -DE/DX = 0.0 ! ! D45 D(3,4,17,18) 170.6902 -DE/DX = 0.0 ! ! D46 D(3,4,17,20) -68.4953 -DE/DX = 0.0 ! ! D47 D(5,4,17,16) -61.3991 -DE/DX = 0.0 ! ! D48 D(5,4,17,18) 49.9239 -DE/DX = 0.0 ! ! D49 D(5,4,17,20) 170.7384 -DE/DX = 0.0 ! ! D50 D(10,4,17,16) -179.3924 -DE/DX = 0.0 ! ! D51 D(10,4,17,18) -68.0694 -DE/DX = 0.0 ! ! D52 D(10,4,17,20) 52.7451 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -124.0762 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 119.6554 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -119.6554 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 116.2684 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.0 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 124.0762 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -116.2684 -DE/DX = 0.0 ! ! D62 D(4,5,13,12) 125.952 -DE/DX = 0.0 ! ! D63 D(6,5,13,12) 0.0 -DE/DX = 0.0 ! ! D64 D(11,5,13,12) -118.0565 -DE/DX = 0.0 ! ! D65 D(1,6,12,13) -125.952 -DE/DX = 0.0 ! ! D66 D(5,6,12,13) 0.0 -DE/DX = 0.0 ! ! D67 D(14,6,12,13) 118.0566 -DE/DX = 0.0 ! ! D68 D(6,12,13,5) 0.0 -DE/DX = 0.0 ! ! D69 D(21,15,16,1) 111.1104 -DE/DX = 0.0 ! ! D70 D(21,15,16,17) -0.5686 -DE/DX = 0.0 ! ! D71 D(21,15,16,19) -153.6435 -DE/DX = 0.0 ! ! D72 D(23,15,16,1) -69.0569 -DE/DX = 0.0 ! ! D73 D(23,15,16,17) 179.2641 -DE/DX = 0.0 ! ! D74 D(23,15,16,19) 26.1891 -DE/DX = 0.0 ! ! D75 D(16,15,21,18) 0.9242 -DE/DX = 0.0 ! ! D76 D(23,15,21,18) -178.9437 -DE/DX = 0.0 ! ! D77 D(1,16,17,4) 0.0 -DE/DX = 0.0 ! ! D78 D(1,16,17,18) -106.1724 -DE/DX = 0.0 ! ! D79 D(1,16,17,20) 102.6829 -DE/DX = 0.0 ! ! D80 D(15,16,17,4) 106.1724 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D82 D(15,16,17,20) -151.1447 -DE/DX = 0.0 ! ! D83 D(19,16,17,4) -102.683 -DE/DX = 0.0 ! ! D84 D(19,16,17,18) 151.1446 -DE/DX = 0.0 ! ! D85 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D86 D(4,17,18,21) -111.1104 -DE/DX = 0.0 ! ! D87 D(4,17,18,22) 69.0569 -DE/DX = 0.0 ! ! D88 D(16,17,18,21) 0.5686 -DE/DX = 0.0 ! ! D89 D(16,17,18,22) -179.2641 -DE/DX = 0.0 ! ! D90 D(20,17,18,21) 153.6435 -DE/DX = 0.0 ! ! D91 D(20,17,18,22) -26.1891 -DE/DX = 0.0 ! ! D92 D(17,18,21,15) -0.9242 -DE/DX = 0.0 ! ! D93 D(22,18,21,15) 178.9437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346496 0.217405 0.544713 2 6 0 -0.627208 -0.818357 1.139782 3 6 0 0.707438 -0.992192 0.766364 4 6 0 1.243943 -0.119994 -0.180060 5 6 0 0.798569 1.301323 -0.209987 6 6 0 -0.655825 1.490754 0.196934 7 1 0 -2.439906 0.281792 0.668251 8 1 0 -1.134665 -1.572749 1.758047 9 1 0 1.263090 -1.885051 1.087184 10 1 0 2.225611 -0.325882 -0.637105 11 1 0 1.458620 1.874416 0.500047 12 1 0 -1.216194 2.027712 -0.616133 13 1 0 0.973779 1.742473 -1.228862 14 1 0 -0.702004 2.155832 1.104564 15 6 0 -1.879032 0.356027 -2.229927 16 6 0 -1.335354 -0.751293 -1.397481 17 6 0 0.012049 -0.926790 -1.774467 18 6 0 0.299228 0.072312 -2.839378 19 1 0 -1.998744 -1.526460 -1.006639 20 1 0 0.575377 -1.861735 -1.726846 21 8 0 -0.860915 0.836573 -3.078208 22 8 0 1.275684 0.352818 -3.515806 23 8 0 -2.964537 0.905100 -2.329444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393930 1.396761 0.000000 4 C 2.710998 2.393930 1.394376 0.000000 5 C 2.519078 2.889249 2.494349 1.489763 0.000000 6 C 1.489763 2.494349 2.889249 2.519078 1.522081 7 H 1.102249 2.172220 3.396827 3.801553 3.506916 8 H 2.172948 1.099487 2.171135 3.394781 3.983823 9 H 3.394781 2.171135 1.099487 2.172948 3.471515 10 H 3.801553 3.396827 2.172220 1.102249 2.206054 11 H 3.258274 3.465683 2.975338 2.118089 1.126166 12 H 2.154473 3.395623 3.838161 3.294704 2.179877 13 H 3.294704 3.838161 3.395623 2.154473 1.124018 14 H 2.118089 2.975338 3.465683 3.258274 2.170241 15 C 2.828681 3.781690 4.181541 3.765837 3.484722 16 C 2.170396 2.635084 2.985508 2.921203 3.190141 17 C 2.921203 2.985507 2.635084 2.170396 2.833849 18 C 3.765837 4.181541 3.781689 2.828681 2.945081 19 H 2.423466 2.643793 3.279086 3.629931 4.056596 20 H 3.629931 3.279085 2.643793 2.423466 3.515054 21 O 3.707386 4.537053 4.537052 3.707386 3.346127 22 O 4.835492 5.164024 4.524260 3.369237 3.472137 23 O 3.369237 4.524261 5.164024 4.835491 4.337056 6 7 8 9 10 6 C 0.000000 7 H 2.206054 0.000000 8 H 3.471515 2.516074 0.000000 9 H 3.983823 4.310788 2.509347 0.000000 10 H 3.506916 4.882650 4.310788 2.516074 0.000000 11 H 2.170241 4.214646 4.493399 3.810059 2.592817 12 H 1.124018 2.489047 4.313549 4.935368 4.169636 13 H 2.179877 4.169636 4.935368 4.313549 2.489047 14 H 1.126166 2.592817 3.810059 4.493399 4.214646 15 C 2.945081 2.952884 4.492014 5.089066 4.455355 16 C 2.833849 2.560184 3.266867 3.769732 3.666009 17 C 3.190142 3.666009 3.769731 3.266867 2.560185 18 C 3.484723 4.455355 5.089066 4.492014 2.952883 19 H 3.515054 2.503927 2.896940 3.892589 4.407167 20 H 4.056596 4.407167 3.892587 2.896940 2.503928 21 O 3.346128 4.103284 5.410095 5.410095 4.103283 22 O 4.337057 5.596158 6.109920 5.118177 3.106431 23 O 3.472136 3.106432 5.118178 6.109920 5.596157 11 12 13 14 15 11 H 0.000000 12 H 2.902410 0.000000 13 H 1.800445 2.291894 0.000000 14 H 2.261178 1.800445 2.902410 0.000000 15 C 4.571453 2.416240 3.326093 3.967811 0.000000 16 C 4.277996 2.889217 3.402852 3.887510 1.488191 17 C 3.887510 3.402852 2.889217 4.277996 2.330075 18 C 3.967811 3.326095 2.416241 4.571454 2.279637 19 H 5.078329 3.660194 4.423935 4.438241 2.248226 20 H 4.438242 4.423936 3.660195 5.078329 3.345995 21 O 4.388766 2.758051 2.758050 4.388767 1.409634 22 O 4.298348 4.174066 2.693028 5.339468 3.406719 23 O 5.339467 2.693027 4.174064 4.298348 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330075 1.488191 0.000000 19 H 1.092578 2.234380 3.345995 0.000000 20 H 2.234380 1.092578 2.248226 2.693920 0.000000 21 O 2.360350 2.360350 1.409634 3.342151 3.342151 22 O 3.538910 2.503284 1.220535 4.533154 2.931732 23 O 2.503284 3.538910 3.406719 2.931732 4.533154 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233958 4.437561 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 1.370632 -1.355499 0.134245 2 6 0 2.306622 -0.698379 -0.663503 3 6 0 2.306622 0.698381 -0.663502 4 6 0 1.370631 1.355499 0.134246 5 6 0 0.965839 0.761040 1.438913 6 6 0 0.965839 -0.761041 1.438912 7 1 0 1.211793 -2.441325 0.030783 8 1 0 2.915033 -1.254672 -1.390997 9 1 0 2.915032 1.254675 -1.390996 10 1 0 1.211791 2.441325 0.030785 11 1 0 1.692809 1.130588 2.215572 12 1 0 -0.044940 -1.145948 1.744835 13 1 0 -0.044941 1.145946 1.744836 14 1 0 1.692811 -1.130590 2.215570 15 6 0 -1.425084 -1.139818 -0.238440 16 6 0 -0.292078 -0.705055 -1.099829 17 6 0 -0.292079 0.705056 -1.099829 18 6 0 -1.425085 1.139818 -0.238440 19 1 0 0.066121 -1.346960 -1.908148 20 1 0 0.066120 1.346961 -1.908147 21 8 0 -2.077239 0.000000 0.273981 22 8 0 -1.885930 2.218780 0.097964 23 8 0 -1.885929 -2.218781 0.097964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808632 0.6754180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148966 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080715 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861887 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892504 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205188 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829378 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264536 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken atomic charges: 1 1 C -0.080715 2 C -0.148966 3 C -0.148966 4 C -0.080715 5 C -0.151514 6 C -0.151514 7 H 0.138113 8 H 0.140077 9 H 0.140077 10 H 0.138113 11 H 0.102900 12 H 0.107496 13 H 0.107496 14 H 0.102900 15 C 0.322702 16 C -0.205188 17 C -0.205188 18 C 0.322702 19 H 0.170622 20 H 0.170622 21 O -0.264536 22 O -0.263258 23 O -0.263258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 2 C -0.008889 3 C -0.008889 4 C 0.057398 5 C 0.058882 6 C 0.058882 15 C 0.322702 16 C -0.034566 17 C -0.034566 18 C 0.322702 21 O -0.264536 22 O -0.263258 23 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119444 2 C -0.157084 3 C -0.157084 4 C -0.119444 5 C -0.063176 6 C -0.063175 7 H 0.098365 8 H 0.140653 9 H 0.140653 10 H 0.098365 11 H 0.058142 12 H 0.057113 13 H 0.057113 14 H 0.058142 15 C 1.154993 16 C -0.136068 17 C -0.136068 18 C 1.154993 19 H 0.094450 20 H 0.094450 21 O -0.819597 22 O -0.718154 23 O -0.718154 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021080 2 C -0.016432 3 C -0.016432 4 C -0.021079 5 C 0.052079 6 C 0.052079 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.154993 16 C -0.041618 17 C -0.041618 18 C 1.154993 19 H 0.000000 20 H 0.000000 21 O -0.819597 22 O -0.718154 23 O -0.718154 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604753466D+02 E-N=-8.432724198746D+02 KE=-4.715048346865D+01 Exact polarizability: 112.809 0.000 122.737 -7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 -8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1933 -1.4058 -1.3164 -0.0047 0.2259 1.0573 Low frequencies --- 2.1806 60.8549 123.8668 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1933 60.8549 123.8668 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8966 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 2 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 3 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 4 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 5 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 6 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 7 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 8 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 9 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 10 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 11 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 12 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 13 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 14 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2145 167.4988 218.9231 Red. masses -- 8.3667 14.3972 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 4 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 6 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 9 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 10 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 11 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 12 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 13 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 14 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 19 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 20 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7601 257.8343 359.4500 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3482 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 2 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 3 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 4 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 5 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 6 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 7 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 8 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 9 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 10 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 11 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 12 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 0.20 0.00 0.24 13 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 14 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 15 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 16 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 18 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 19 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 20 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 21 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6281 446.5993 500.8202 Red. masses -- 11.0336 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 2 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 -0.02 0.13 3 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 4 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 5 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 6 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 7 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 8 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 9 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 10 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 11 1 -0.10 0.01 0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 12 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 13 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 14 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 15 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 16 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 19 1 0.20 0.02 -0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 20 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 21 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 23 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9207 581.9276 601.5120 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4598 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 2 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 3 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 4 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 5 6 -0.02 0.05 0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 6 6 0.02 0.05 -0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 7 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 8 1 0.15 0.00 0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 9 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 10 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 11 1 -0.05 0.05 0.07 0.01 0.14 0.19 -0.22 0.13 0.24 12 1 0.03 0.02 -0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 13 1 -0.03 0.02 0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 14 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 15 6 -0.23 0.13 0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 16 6 -0.19 -0.14 0.01 0.06 0.01 0.02 -0.04 -0.01 -0.04 17 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.04 18 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 19 1 -0.35 -0.34 0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 20 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 21 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 22 8 -0.18 -0.10 0.10 0.02 0.02 0.00 0.02 0.01 0.02 23 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2425 698.0952 734.5365 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 2 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 3 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 5 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 7 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 8 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 9 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 10 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 11 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 12 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 15 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 16 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 17 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 18 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 19 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 20 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 21 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 22 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 23 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5547 802.3415 819.7736 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5754 72.0889 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 2 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 3 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 4 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 5 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 6 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 7 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 8 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 9 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 10 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 11 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 12 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 13 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 14 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 15 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5844 891.9308 971.0806 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6385 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 2 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 3 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 4 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 5 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 6 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 7 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 8 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 9 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 10 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 11 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 12 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 13 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 14 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 15 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 19 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 20 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7601 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 2 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 3 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 4 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 5 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 6 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 7 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 8 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 9 1 0.20 0.00 0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 10 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 11 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 12 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 13 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 14 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 15 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 19 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 20 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 21 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1427 1063.8560 1068.9950 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 2 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 3 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 5 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 6 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 7 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 8 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 9 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 10 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 11 1 -0.21 0.04 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 12 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 13 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 14 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 15 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 16 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 17 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 18 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 19 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 20 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 21 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9803 1099.5858 1101.8409 Red. masses -- 1.1732 5.1425 1.6995 Frc consts -- 0.8303 3.6634 1.2156 IR Inten -- 3.2123 2.8594 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 3 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 4 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 5 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 6 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 7 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 8 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 9 1 -0.01 0.00 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 10 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 11 1 0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 12 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 13 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 14 1 0.01 -0.11 -0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 17 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 19 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 20 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 21 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 22 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 23 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6180 1167.5002 1182.3578 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 2 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 3 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 4 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 5 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 6 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 7 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 8 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 9 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 10 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 11 1 0.09 0.38 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 12 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 13 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 14 1 0.09 -0.38 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 15 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 20 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6997 1203.0922 1208.2666 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0926 0.8586 162.6549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 2 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 3 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 5 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 6 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 7 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 8 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 9 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 10 1 0.31 -0.01 -0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 11 1 -0.01 -0.04 0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 12 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 13 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 14 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 15 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 16 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 17 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 18 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 20 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 21 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7586 1303.9939 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 2 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 3 6 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 4 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 5 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 6 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 7 1 -0.12 0.01 0.23 0.03 0.00 0.00 0.20 0.02 -0.31 8 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 9 1 -0.03 0.04 0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 10 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 11 1 0.07 0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 12 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 13 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 14 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5396 1401.5409 1409.4236 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4130 5.3842 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 2 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 3 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 4 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 5 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 6 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 7 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 8 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 9 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 10 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 11 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.07 -0.19 0.19 12 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 13 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 14 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.07 0.19 0.19 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 20 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1973 1442.3963 1470.7317 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 2 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 3 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 4 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 5 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 6 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 7 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 8 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 9 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 10 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 11 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 12 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 13 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 14 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 20 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 21 8 -0.01 0.00 0.01 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 -- 1544.1335 1665.6960 1691.7640 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 -0.26 -0.13 0.31 2 6 -0.09 0.23 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 3 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 4 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 5 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 6 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 7 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 8 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 9 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 10 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 11 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 12 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 13 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 14 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 20 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 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 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3483 202.3302 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 12 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 15 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 -0.07 0.04 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 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4054 3071.9412 3073.1781 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 6 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 7 1 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 12 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 13 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 14 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 15 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 3 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 4 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.69 0.07 0.10 0.68 0.07 0.02 0.11 0.01 8 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 9 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 10 1 -0.10 0.69 -0.07 0.10 -0.68 0.07 -0.02 0.11 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5033 3230.5992 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3274 82.8253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 10 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 0.23 -0.41 -0.52 20 1 0.01 0.02 -0.02 0.24 0.41 -0.52 0.23 0.41 -0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199452048.832572672.03606 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165089D-68 -68.782282 -158.377057 Total V=0 0.281766D+17 16.449888 37.877268 Vib (Bot) 0.173528D-82 -82.760632 -190.563397 Vib (Bot) 1 0.339302D+01 0.530587 1.221721 Vib (Bot) 2 0.164832D+01 0.217041 0.499754 Vib (Bot) 3 0.146090D+01 0.164621 0.379054 Vib (Bot) 4 0.120412D+01 0.080671 0.185753 Vib (Bot) 5 0.903938D+00 -0.043861 -0.100995 Vib (Bot) 6 0.837215D+00 -0.077163 -0.177674 Vib (Bot) 7 0.754120D+00 -0.122560 -0.282204 Vib (Bot) 8 0.510106D+00 -0.292339 -0.673136 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414491 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296168D+03 2.471539 5.690928 Vib (V=0) 1 0.392966D+01 0.594355 1.368554 Vib (V=0) 2 0.222248D+01 0.346838 0.798625 Vib (V=0) 3 0.204410D+01 0.310501 0.714956 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388764 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000003 0.000000007 0.000000011 2 6 -0.000000004 0.000000000 -0.000000003 3 6 0.000000002 0.000000002 0.000000002 4 6 0.000000004 -0.000000001 0.000000003 5 6 0.000000000 -0.000000003 0.000000003 6 6 0.000000001 0.000000000 0.000000002 7 1 -0.000000001 0.000000000 -0.000000001 8 1 -0.000000001 0.000000001 -0.000000002 9 1 0.000000000 -0.000000001 0.000000000 10 1 0.000000000 -0.000000001 0.000000000 11 1 0.000000000 0.000000002 -0.000000002 12 1 -0.000000001 0.000000002 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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 19:36:31 2013.