Entering Link 1 = C:\G09W\l1.exe PID= 756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\exoopt.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- exoTS opt --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.93394 1.96713 2.63272 C -2.54022 1.72235 1.1786 C -0.72819 0.83227 2.61607 C -1.85681 1.41987 3.5599 H -3.07033 3.06555 2.80269 H -1.44549 2.23944 4.20264 H 0.06493 0.42991 3.29853 H -3.33336 2.12468 0.49616 C -1.29573 -0.32434 1.87959 H -0.47082 -0.79019 1.2825 H -1.72137 -1.12002 2.5427 C -2.37368 0.22213 0.9529 H -2.09807 0.03374 -0.11601 H -3.34838 -0.29474 1.14474 C 0.97974 1.05394 0.30923 C 0.32519 2.11693 1.17384 C -0.7554 2.50694 0.15938 C -0.62916 1.83111 -1.03681 O 0.4338 0.9298 -0.96908 H 0.66886 2.75001 1.98627 H -1.08192 3.53091 0.31339 O 2.09443 0.19483 0.56277 O -1.31371 1.84538 -2.29223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5843 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.484 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5185 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.43 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.5326 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0858 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3797 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0857 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.8732 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 109.0686 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 126.404 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 109.8744 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 99.4371 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 101.1581 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 105.9294 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.1969 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 121.0024 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 107.0356 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 105.6602 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 108.2334 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 105.9283 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 110.5929 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.8858 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 113.9086 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 107.0386 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.8743 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 114.5311 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 130.9655 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 114.4505 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 99.8389 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 104.1777 calculate D2E/DX2 analytically ! ! A36 A(3,16,20) 90.0862 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 96.0373 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 134.2464 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 124.7539 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 100.0555 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 107.5296 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 91.5267 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 112.6258 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 110.9864 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 127.768 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 110.1235 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 135.4359 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 114.4403 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 106.5602 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.4764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -61.1397 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -179.3064 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 60.0775 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.1177 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -119.628 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -59.5342 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.245 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 61.6849 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 179.9743 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 58.7535 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -58.8066 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 75.5554 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -45.6655 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -163.2256 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 49.7957 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 167.5547 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -61.8329 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) 173.2121 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,18) -69.029 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) 61.5835 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -74.2032 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 43.5557 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 174.1682 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.9712 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) 60.5091 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -65.5394 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 174.9985 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 60.037 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -59.4251 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -175.1383 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -55.925 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 66.215 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -61.3798 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 57.8336 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) 179.9735 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 52.0849 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 171.2983 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -66.5618 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -165.5705 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,17) -66.7168 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 59.3227 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) 74.3634 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,17) 173.2171 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -60.7434 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,15) -40.0109 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,17) 58.8428 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) -175.1176 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -3.6038 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 117.1456 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -124.3523 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -120.7007 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 120.7943 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,3) 108.8962 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) 3.3322 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -151.2544 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,3) -73.938 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) -179.502 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 25.9115 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) -2.3543 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) 179.9964 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,2) 8.8915 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) -105.0191 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,21) 104.4581 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 110.6594 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -3.2512 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -153.774 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,2) -91.3133 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 154.776 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 4.2532 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,19) -106.9864 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) 73.2647 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 2.2838 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -177.4652 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 146.749 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -33.0 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) 0.0092 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 179.8157 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 -2.933937 1.967135 2.632722 2 6 0 -2.540224 1.722350 1.178604 3 6 0 -0.728186 0.832267 2.616069 4 6 0 -1.856810 1.419866 3.559903 5 1 0 -3.070326 3.065546 2.802694 6 1 0 -1.445491 2.239439 4.202638 7 1 0 0.064931 0.429908 3.298531 8 1 0 -3.333357 2.124680 0.496156 9 6 0 -1.295727 -0.324338 1.879593 10 1 0 -0.470819 -0.790186 1.282498 11 1 0 -1.721369 -1.120017 2.542702 12 6 0 -2.373683 0.222128 0.952898 13 1 0 -2.098066 0.033741 -0.116005 14 1 0 -3.348385 -0.294737 1.144745 15 6 0 0.979739 1.053944 0.309233 16 6 0 0.325191 2.116931 1.173835 17 6 0 -0.755398 2.506942 0.159383 18 6 0 -0.629162 1.831108 -1.036806 19 8 0 0.433798 0.929802 -0.969084 20 1 0 0.668856 2.750015 1.986265 21 1 0 -1.081922 3.530908 0.313389 22 8 0 2.094428 0.194827 0.562774 23 8 0 -1.313708 1.845379 -2.292232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.480633 2.478313 0.000000 4 C 1.522948 2.495824 1.584262 0.000000 5 H 1.119822 2.173212 3.241602 2.180425 0.000000 6 H 2.180425 3.257391 2.238719 1.119818 2.298344 7 H 3.435051 3.598796 1.121018 2.177480 4.125807 8 H 2.179283 1.121010 3.598788 3.473255 2.504901 9 C 2.915781 2.495815 1.483993 2.486061 3.936067 10 H 3.936098 3.256696 2.115892 3.462928 4.892351 11 H 3.317970 3.257351 2.191622 2.739351 4.405249 12 C 2.486110 1.526220 2.417865 2.915169 3.462959 13 H 3.462974 2.173228 3.158867 3.935968 4.319251 14 H 2.738960 2.173226 3.209420 3.316270 3.757341 15 C 4.642130 3.686830 2.878826 4.329753 5.164002 16 C 3.573892 2.892459 2.200000 3.307619 3.883630 17 C 3.339885 2.200000 2.973312 3.736091 3.557811 18 C 4.335427 2.927803 3.788269 4.775559 4.714326 19 O 5.038918 3.753066 3.770018 5.098898 5.573741 20 H 3.743117 3.465055 2.454819 3.259543 3.840260 21 H 3.354796 2.479138 3.565126 3.949279 3.219775 22 O 5.719285 4.918596 3.548169 5.108403 6.319253 23 O 5.186052 3.683230 5.045854 5.892665 5.525648 6 7 8 9 10 6 H 0.000000 7 H 2.524518 0.000000 8 H 4.161155 4.719525 0.000000 9 C 3.462935 2.105626 3.473258 0.000000 10 H 4.319239 2.416618 4.160397 1.119826 0.000000 11 H 3.757318 2.482823 4.161119 1.119817 1.805762 12 C 3.935975 3.389986 2.179287 1.522950 2.180437 13 H 4.893019 4.061349 2.504538 2.180454 2.298391 14 H 4.403834 4.100564 2.504890 2.180431 2.923154 15 C 4.737693 3.187820 4.447944 3.089246 2.540114 16 C 3.510551 2.725457 3.720790 3.014177 3.016084 17 C 4.110437 3.852436 2.627814 3.356668 3.494771 18 C 5.318355 4.608717 3.122310 3.687226 3.503630 19 O 5.656287 4.312597 4.214986 3.560770 2.974275 20 H 3.105392 2.733069 4.316153 3.650015 3.785124 21 H 4.114162 4.454498 2.660796 4.166729 4.470399 22 O 5.473580 3.414453 5.761044 3.673786 2.840554 23 O 6.508147 5.929657 3.454286 4.702353 4.520549 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 C 4.124376 3.514493 3.270248 4.609737 0.000000 16 C 4.066944 3.304998 3.446090 4.394558 1.518523 17 C 4.446137 2.910135 2.827599 3.942578 2.268118 18 C 4.766018 3.096948 2.497214 4.083203 2.237044 19 O 4.602080 3.475164 2.817978 4.502518 1.395549 20 H 4.582569 4.088411 4.410616 5.110469 2.405356 21 H 5.197098 3.609106 3.667029 4.523667 3.222702 22 O 4.495469 4.485193 4.250141 5.495687 1.430000 23 O 5.686506 3.780127 2.938233 4.531315 3.557230 16 17 18 19 20 16 C 0.000000 17 C 1.532611 0.000000 18 C 2.424751 1.379693 0.000000 19 O 2.452177 2.274861 1.395286 0.000000 20 H 1.085791 2.329181 3.415875 3.478867 0.000000 21 H 2.172479 1.085745 2.217507 3.272291 2.544314 22 O 2.682925 3.691899 3.557249 2.375810 3.253855 23 O 3.843611 2.599959 1.430000 2.375453 4.801506 21 22 23 21 H 0.000000 22 O 4.613115 0.000000 23 O 3.111911 4.742444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694586 -0.914155 -0.457947 2 6 0 -1.280420 -1.301066 -0.033891 3 6 0 -1.422120 1.173191 -0.036805 4 6 0 -2.838456 0.601982 -0.458232 5 1 0 -2.903263 -1.323586 -1.479132 6 1 0 -3.121360 0.964386 -1.479319 7 1 0 -1.527851 2.289212 -0.037530 8 1 0 -1.174710 -2.417081 -0.033136 9 6 0 -1.155017 0.762701 1.364047 10 1 0 -0.196004 1.242820 1.686212 11 1 0 -1.948641 1.077863 2.088494 12 6 0 -1.012025 -0.753521 1.365219 13 1 0 0.019511 -1.045443 1.688826 14 1 0 -1.733429 -1.210419 2.089662 15 6 0 1.448952 1.168234 -0.247886 16 6 0 0.373768 0.746045 -1.233606 17 6 0 0.585797 -0.762658 -1.067016 18 6 0 1.631709 -1.061134 -0.218173 19 8 0 2.180097 0.112925 0.299203 20 1 0 -0.088369 1.214499 -2.097275 21 1 0 0.280293 -1.299225 -1.960103 22 8 0 1.875370 2.465860 0.175475 23 8 0 2.265559 -2.260127 0.235203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1943787 0.7491395 0.5798029 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.3089310310 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) = 0.278154705363 A.U. after 19 cycles Convg = 0.7455D-08 -V/T = 1.0060 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=4.66D-02 LinEq1: Iter= 2 NonCon= 69 RMS=9.14D-04 Max=1.48D-02 LinEq1: Iter= 3 NonCon= 69 RMS=2.68D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-05 Max=5.87D-04 LinEq1: Iter= 5 NonCon= 67 RMS=1.47D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 37 RMS=3.31D-06 Max=5.84D-05 LinEq1: Iter= 7 NonCon= 3 RMS=8.83D-07 Max=1.10D-05 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-07 Max=2.34D-06 Linear equations converged to 1.000D-06 1.000D-05 after 8 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54757 -1.42417 -1.28841 -1.25623 -1.23094 Alpha occ. eigenvalues -- -1.16050 -1.13439 -1.00746 -0.86515 -0.85657 Alpha occ. eigenvalues -- -0.84143 -0.81076 -0.67058 -0.66218 -0.65100 Alpha occ. eigenvalues -- -0.63493 -0.61501 -0.59081 -0.56313 -0.56167 Alpha occ. eigenvalues -- -0.53820 -0.52559 -0.51797 -0.51303 -0.48518 Alpha occ. eigenvalues -- -0.46743 -0.46347 -0.44842 -0.43204 -0.42295 Alpha occ. eigenvalues -- -0.41953 -0.41754 -0.36376 -0.35862 Alpha virt. eigenvalues -- -0.09718 -0.05522 -0.02569 0.01881 0.03365 Alpha virt. eigenvalues -- 0.03686 0.07029 0.08082 0.10029 0.10894 Alpha virt. eigenvalues -- 0.10969 0.11152 0.11892 0.12418 0.12710 Alpha virt. eigenvalues -- 0.13113 0.13382 0.13511 0.13831 0.13897 Alpha virt. eigenvalues -- 0.15070 0.15926 0.16060 0.16103 0.16236 Alpha virt. eigenvalues -- 0.16989 0.18642 0.19732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.119142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.093405 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862373 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858223 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.888511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875818 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172445 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895688 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883333 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177496 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896195 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.887073 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.743074 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.098529 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.238067 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.700352 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 6.140795 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.800147 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.830772 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.319523 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.319900 Mulliken atomic charges: 1 1 C -0.151750 2 C -0.047391 3 C -0.119142 4 C -0.093405 5 H 0.137627 6 H 0.141777 7 H 0.111489 8 H 0.124182 9 C -0.172445 10 H 0.104312 11 H 0.116667 12 C -0.177496 13 H 0.103805 14 H 0.112927 15 C 0.256926 16 C -0.098529 17 C -0.238067 18 C 0.299648 19 O -0.140795 20 H 0.199853 21 H 0.169228 22 O -0.319523 23 O -0.319900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 2 C 0.076791 3 C -0.007652 4 C 0.048372 9 C 0.048534 12 C 0.039235 15 C 0.256926 16 C 0.101324 17 C -0.068838 18 C 0.299648 19 O -0.140795 22 O -0.319523 23 O -0.319900 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.151750 2 C -0.047391 3 C -0.119142 4 C -0.093405 5 H 0.137627 6 H 0.141777 7 H 0.111489 8 H 0.124182 9 C -0.172445 10 H 0.104312 11 H 0.116667 12 C -0.177496 13 H 0.103805 14 H 0.112927 15 C 0.256926 16 C -0.098529 17 C -0.238067 18 C 0.299648 19 O -0.140795 20 H 0.199853 21 H 0.169228 22 O -0.319523 23 O -0.319900 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 2 C 0.076791 3 C -0.007652 4 C 0.048372 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.048534 10 H 0.000000 11 H 0.000000 12 C 0.039235 13 H 0.000000 14 H 0.000000 15 C 0.256926 16 C 0.101324 17 C -0.068838 18 C 0.299648 19 O -0.140795 20 H 0.000000 21 H 0.000000 22 O -0.319523 23 O -0.319900 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1799 Y= -0.1822 Z= -3.3717 Tot= 7.0422 N-N= 4.563089310310D+02 E-N=-8.165294879480D+02 KE=-4.603878122230D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.811 -10.154 138.025 -1.601 -1.350 55.152 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.159409859 0.001164700 -0.019192940 2 6 -0.079437194 -0.037611374 0.040953129 3 6 -0.043708607 -0.016942777 0.101160308 4 6 0.020241438 0.072727672 -0.163832889 5 1 -0.029821841 -0.016985743 0.009425412 6 1 -0.014688485 -0.026743909 0.019430508 7 1 0.011042548 0.017543353 -0.011608289 8 1 0.018161716 0.008187657 -0.001983986 9 6 0.001035825 0.010519053 -0.029632353 10 1 0.000908112 -0.005151807 -0.003000741 11 1 0.001980506 0.003105610 0.003772758 12 6 0.009366288 0.016479502 -0.006784704 13 1 -0.000421094 -0.000760602 -0.001694654 14 1 -0.001564273 0.002040003 0.000155127 15 6 0.197555437 -0.127427439 0.067302979 16 6 -0.071403663 -0.052714454 -0.062937545 17 6 -0.000998253 0.042833404 0.145824742 18 6 -0.103993114 -0.030817262 -0.251851743 19 8 0.007438952 -0.005357496 0.011999212 20 1 0.008726676 -0.004529510 -0.006491907 21 1 -0.011740319 0.006952401 -0.009289333 22 8 -0.196206447 0.147850428 -0.046446401 23 8 0.118115932 -0.004361409 0.214723308 ------------------------------------------------------------------- Cartesian Forces: Max 0.251851743 RMS 0.074046835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.250004438 RMS 0.032531002 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 --- -0.11716 -0.00201 0.00250 0.00386 0.00768 Eigenvalues --- 0.00858 0.01158 0.01656 0.01832 0.01936 Eigenvalues --- 0.01998 0.02276 0.02693 0.02818 0.02966 Eigenvalues --- 0.03102 0.03187 0.03399 0.03671 0.03743 Eigenvalues --- 0.03776 0.03919 0.04020 0.04414 0.04633 Eigenvalues --- 0.05012 0.05664 0.06004 0.06476 0.07085 Eigenvalues --- 0.07339 0.07560 0.08760 0.09638 0.10916 Eigenvalues --- 0.11671 0.12555 0.13035 0.14993 0.15795 Eigenvalues --- 0.17594 0.19230 0.21565 0.23803 0.26482 Eigenvalues --- 0.29344 0.30048 0.31735 0.31998 0.32216 Eigenvalues --- 0.32313 0.32362 0.32995 0.33626 0.35483 Eigenvalues --- 0.37272 0.37373 0.38178 0.38681 0.40371 Eigenvalues --- 0.47691 0.49651 0.68367 Eigenvectors required to have negative eigenvalues: R10 R6 R7 R2 R20 1 -0.58652 -0.57311 0.23363 -0.22127 0.20748 R1 A15 A9 D67 D83 1 0.20391 0.09972 0.08751 0.08020 -0.07963 RFO step: Lambda0=2.678489922D-03 Lambda=-3.23429371D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.02791980 RMS(Int)= 0.00050086 Iteration 2 RMS(Cart)= 0.00058696 RMS(Int)= 0.00024493 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00024493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.07710 0.00000 -0.03411 -0.03412 2.85004 R2 2.87795 -0.08053 0.00000 -0.02500 -0.02474 2.85322 R3 2.11616 -0.01160 0.00000 -0.00430 -0.00430 2.11186 R4 2.11840 -0.00870 0.00000 -0.00025 -0.00025 2.11815 R5 2.88414 -0.01704 0.00000 0.00000 -0.00023 2.88390 R6 4.15740 -0.03948 0.00000 -0.12058 -0.12051 4.03688 R7 2.99382 -0.09042 0.00000 -0.08944 -0.08926 2.90456 R8 2.11842 -0.00555 0.00000 -0.00364 -0.00364 2.11477 R9 2.80434 0.00469 0.00000 0.00063 0.00087 2.80521 R10 4.15740 -0.04166 0.00000 0.12879 0.12861 4.28601 R11 2.11615 -0.01382 0.00000 -0.00357 -0.00357 2.11258 R12 2.11617 0.00441 0.00000 0.00127 0.00127 2.11743 R13 2.11615 -0.00073 0.00000 0.00006 0.00006 2.11620 R14 2.87796 -0.00557 0.00000 0.00142 0.00141 2.87937 R15 2.11616 0.00164 0.00000 0.00002 0.00002 2.11619 R16 2.11615 0.00045 0.00000 -0.00016 -0.00016 2.11600 R17 2.86959 -0.02633 0.00000 -0.01864 -0.01858 2.85101 R18 2.63721 -0.01313 0.00000 0.00650 0.00648 2.64369 R19 2.70231 -0.25000 0.00000 -0.13011 -0.13011 2.57219 R20 2.89621 -0.05228 0.00000 -0.03716 -0.03735 2.85887 R21 2.05185 -0.00474 0.00000 -0.00355 -0.00355 2.04830 R22 2.60724 0.05110 0.00000 0.03501 0.03497 2.64221 R23 2.05176 0.00877 0.00000 0.00636 0.00636 2.05812 R24 2.63671 0.00109 0.00000 0.00000 -0.00008 2.63662 R25 2.70231 -0.24510 0.00000 -0.13729 -0.13729 2.56502 A1 1.91767 0.01014 0.00000 0.01306 0.01310 1.93077 A2 1.91065 0.01674 0.00000 0.00772 0.00757 1.91822 A3 1.92433 -0.00012 0.00000 0.00760 0.00746 1.93178 A4 1.91765 0.01460 0.00000 -0.00557 -0.00551 1.91214 A5 1.90361 0.02005 0.00000 0.00510 0.00467 1.90827 A6 2.20617 -0.03924 0.00000 -0.01550 -0.01524 2.19093 A7 1.91767 -0.00616 0.00000 -0.01603 -0.01599 1.90168 A8 1.73550 0.00554 0.00000 0.01030 0.01016 1.74566 A9 1.76554 0.00430 0.00000 0.02047 0.02069 1.78623 A10 1.84882 0.01603 0.00000 0.02735 0.02681 1.87563 A11 1.88839 0.01553 0.00000 0.03003 0.02926 1.91765 A12 2.11189 -0.03001 0.00000 -0.02828 -0.02839 2.08350 A13 1.86812 0.00393 0.00000 0.01702 0.01612 1.88425 A14 1.84412 -0.00199 0.00000 -0.00450 -0.00403 1.84008 A15 1.88903 -0.00033 0.00000 -0.03548 -0.03530 1.85373 A16 1.84880 0.02347 0.00000 0.00882 0.00917 1.85797 A17 1.92433 0.00056 0.00000 -0.00722 -0.00746 1.91688 A18 1.93021 0.01097 0.00000 0.01516 0.01501 1.94522 A19 1.88296 0.00372 0.00000 0.00314 0.00302 1.88598 A20 1.98808 -0.00186 0.00000 -0.00464 -0.00467 1.98341 A21 1.86818 -0.00461 0.00000 -0.00079 -0.00055 1.86762 A22 1.87565 -0.00104 0.00000 0.00057 0.00062 1.87626 A23 1.92434 0.00680 0.00000 0.00247 0.00247 1.92681 A24 1.92436 -0.00243 0.00000 -0.00047 -0.00064 1.92372 A25 1.91767 -0.00549 0.00000 0.00031 0.00005 1.91772 A26 1.91068 0.00384 0.00000 0.00138 0.00150 1.91218 A27 1.91069 -0.00194 0.00000 -0.00005 -0.00003 1.91066 A28 1.92436 0.00473 0.00000 0.00285 0.00298 1.92734 A29 1.92433 -0.00007 0.00000 -0.00335 -0.00333 1.92101 A30 1.87561 -0.00093 0.00000 -0.00115 -0.00119 1.87442 A31 1.99894 0.00299 0.00000 -0.00749 -0.00744 1.99150 A32 2.28578 0.00264 0.00000 0.00968 0.00966 2.29544 A33 1.99754 -0.00556 0.00000 -0.00222 -0.00224 1.99530 A34 1.74252 -0.00301 0.00000 0.00754 0.00797 1.75049 A35 1.81824 -0.00168 0.00000 -0.01901 -0.01949 1.79876 A36 1.57230 0.00197 0.00000 -0.03206 -0.03216 1.54014 A37 1.67617 0.02446 0.00000 0.02284 0.02286 1.69902 A38 2.34304 -0.01443 0.00000 -0.00495 -0.00546 2.33758 A39 2.17737 -0.00951 0.00000 0.00303 0.00222 2.17958 A40 1.74630 0.01097 0.00000 0.02885 0.02869 1.77499 A41 1.87675 -0.00565 0.00000 -0.00736 -0.00734 1.86941 A42 1.59744 0.00038 0.00000 0.02287 0.02292 1.62036 A43 1.96569 -0.01728 0.00000 -0.01204 -0.01201 1.95368 A44 1.93708 0.01104 0.00000 0.00322 0.00240 1.93948 A45 2.22997 0.00500 0.00000 -0.01414 -0.01425 2.21572 A46 1.92202 -0.00510 0.00000 -0.00395 -0.00407 1.91795 A47 2.36380 0.00525 0.00000 -0.00097 -0.00092 2.36288 A48 1.99736 -0.00015 0.00000 0.00490 0.00495 2.00231 A49 1.85983 -0.00499 0.00000 -0.00046 -0.00059 1.85924 D1 3.14105 0.00479 0.00000 -0.03641 -0.03673 3.10432 D2 1.03806 -0.00910 0.00000 -0.01648 -0.01667 1.02139 D3 -1.06709 -0.00394 0.00000 -0.03959 -0.03970 -1.10679 D4 -1.02650 0.02171 0.00000 -0.01383 -0.01392 -1.04042 D5 -3.12949 0.00782 0.00000 0.00610 0.00614 -3.12334 D6 1.04855 0.01299 0.00000 -0.01701 -0.01689 1.03166 D7 0.01951 0.00099 0.00000 0.00169 0.00192 0.02142 D8 2.10837 0.02818 0.00000 0.02109 0.02122 2.12959 D9 -2.08790 -0.02628 0.00000 -0.02119 -0.02119 -2.10909 D10 0.00096 0.00091 0.00000 -0.00179 -0.00188 -0.00092 D11 -1.03907 0.02539 0.00000 0.01669 0.01662 -1.02244 D12 3.12841 0.02057 0.00000 0.01208 0.01195 3.14036 D13 1.07660 0.02059 0.00000 0.01270 0.01252 1.08913 D14 3.14114 -0.00124 0.00000 0.03020 0.03022 -3.11182 D15 1.02544 -0.00606 0.00000 0.02559 0.02554 1.05098 D16 -1.02637 -0.00604 0.00000 0.02621 0.02612 -1.00025 D17 1.31869 -0.00735 0.00000 0.01490 0.01525 1.33394 D18 -0.79701 -0.01217 0.00000 0.01030 0.01057 -0.78644 D19 -2.84882 -0.01215 0.00000 0.01092 0.01115 -2.83767 D20 0.86910 0.00679 0.00000 0.02879 0.02866 0.89776 D21 2.92438 -0.00954 0.00000 0.02571 0.02547 2.94985 D22 -1.07919 -0.00564 0.00000 0.01804 0.01769 -1.06150 D23 3.02312 0.00610 0.00000 0.02048 0.02048 3.04360 D24 -1.20478 -0.01023 0.00000 0.01740 0.01729 -1.18749 D25 1.07483 -0.00633 0.00000 0.00973 0.00951 1.08434 D26 -1.29509 0.00230 0.00000 0.01189 0.01218 -1.28291 D27 0.76019 -0.01403 0.00000 0.00880 0.00899 0.76919 D28 3.03981 -0.01013 0.00000 0.00114 0.00121 3.04102 D29 3.14109 -0.00312 0.00000 -0.03451 -0.03487 3.10622 D30 1.05608 -0.02362 0.00000 -0.03928 -0.03973 1.01635 D31 -1.14388 0.01647 0.00000 0.01242 0.01283 -1.13105 D32 3.05430 -0.00403 0.00000 0.00764 0.00796 3.06226 D33 1.04784 0.00608 0.00000 -0.03280 -0.03275 1.01509 D34 -1.03716 -0.01442 0.00000 -0.03757 -0.03762 -1.07478 D35 -3.05674 -0.02114 0.00000 -0.02277 -0.02318 -3.07992 D36 -0.97607 -0.02104 0.00000 -0.02276 -0.02322 -0.99930 D37 1.15567 -0.02862 0.00000 -0.02690 -0.02739 1.12828 D38 -1.07128 0.00679 0.00000 0.03167 0.03188 -1.03940 D39 1.00939 0.00689 0.00000 0.03168 0.03184 1.04123 D40 3.14113 -0.00069 0.00000 0.02754 0.02768 -3.11438 D41 0.90905 0.00626 0.00000 0.01792 0.01808 0.92714 D42 2.98972 0.00636 0.00000 0.01793 0.01804 3.00776 D43 -1.16172 -0.00122 0.00000 0.01378 0.01388 -1.14785 D44 -2.88975 -0.01081 0.00000 0.01548 0.01503 -2.87472 D45 -1.16443 0.01376 0.00000 0.03759 0.03698 -1.12745 D46 1.03538 0.00410 0.00000 0.02718 0.02697 1.06235 D47 1.29789 -0.01052 0.00000 0.00152 0.00151 1.29940 D48 3.02321 0.01404 0.00000 0.02362 0.02346 3.04667 D49 -1.06017 0.00438 0.00000 0.01321 0.01346 -1.04671 D50 -0.69832 -0.01391 0.00000 0.00040 0.00079 -0.69753 D51 1.02700 0.01066 0.00000 0.02250 0.02274 1.04974 D52 -3.05638 0.00100 0.00000 0.01210 0.01273 -3.04365 D53 -0.06290 -0.00051 0.00000 0.02384 0.02372 -0.03917 D54 2.04458 0.00375 0.00000 0.02758 0.02754 2.07211 D55 -2.17036 0.00548 0.00000 0.02585 0.02585 -2.14451 D56 -2.10662 -0.00594 0.00000 0.01923 0.01911 -2.08751 D57 0.00085 -0.00168 0.00000 0.02297 0.02293 0.02378 D58 2.06910 0.00006 0.00000 0.02124 0.02124 2.09034 D59 2.10826 -0.00736 0.00000 0.01729 0.01721 2.12547 D60 -2.06745 -0.00310 0.00000 0.02103 0.02102 -2.04643 D61 0.00080 -0.00137 0.00000 0.01930 0.01934 0.02014 D62 1.90060 0.00225 0.00000 0.00175 0.00169 1.90228 D63 0.05816 -0.00068 0.00000 0.01531 0.01547 0.07363 D64 -2.63989 -0.00296 0.00000 -0.03837 -0.03807 -2.67796 D65 -1.29046 0.00406 0.00000 0.00106 0.00090 -1.28956 D66 -3.13290 0.00113 0.00000 0.01461 0.01468 -3.11822 D67 0.45224 -0.00115 0.00000 -0.03907 -0.03886 0.41338 D68 -0.04109 0.00230 0.00000 -0.00973 -0.00965 -0.05074 D69 3.14153 0.00060 0.00000 -0.00954 -0.00940 3.13213 D70 0.15519 -0.00981 0.00000 -0.02380 -0.02411 0.13108 D71 -1.83293 -0.00264 0.00000 -0.02621 -0.02627 -1.85920 D72 1.82314 -0.00260 0.00000 0.01350 0.01339 1.83653 D73 1.93137 -0.00636 0.00000 -0.01259 -0.01290 1.91847 D74 -0.05674 0.00080 0.00000 -0.01500 -0.01507 -0.07181 D75 -2.68386 0.00085 0.00000 0.02471 0.02459 -2.65927 D76 -1.59372 -0.00743 0.00000 0.03020 0.03031 -1.56341 D77 2.70135 -0.00026 0.00000 0.02779 0.02814 2.72950 D78 0.07423 -0.00022 0.00000 0.06750 0.06781 0.14204 D79 -1.86726 -0.00152 0.00000 -0.01380 -0.01365 -1.88092 D80 1.27871 -0.00186 0.00000 -0.00784 -0.00777 1.27094 D81 0.03986 0.00006 0.00000 0.01055 0.01047 0.05033 D82 -3.09735 -0.00027 0.00000 0.01650 0.01636 -3.08099 D83 2.56125 0.00026 0.00000 -0.03092 -0.03072 2.53054 D84 -0.57596 -0.00007 0.00000 -0.02496 -0.02483 -0.60079 D85 0.00016 -0.00139 0.00000 -0.00052 -0.00048 -0.00032 D86 3.13838 -0.00111 0.00000 -0.00512 -0.00504 3.13333 Item Value Threshold Converged? Maximum Force 0.250004 0.000450 NO RMS Force 0.032531 0.000300 NO Maximum Displacement 0.137651 0.001800 NO RMS Displacement 0.028025 0.001200 NO Predicted change in Energy=-8.835872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892960 1.982998 2.599326 2 6 0 -2.506531 1.722591 1.164943 3 6 0 -0.753460 0.810076 2.658856 4 6 0 -1.853836 1.422207 3.540287 5 1 0 -3.024110 3.080412 2.764834 6 1 0 -1.450832 2.237923 4.189874 7 1 0 0.045158 0.421729 3.339854 8 1 0 -3.307712 2.111024 0.484063 9 6 0 -1.300493 -0.338157 1.893403 10 1 0 -0.460818 -0.800341 1.313018 11 1 0 -1.743732 -1.138260 2.539491 12 6 0 -2.356331 0.219628 0.946970 13 1 0 -2.070600 0.021892 -0.117593 14 1 0 -3.339746 -0.284028 1.128730 15 6 0 0.976890 1.064630 0.295710 16 6 0 0.322697 2.120231 1.152382 17 6 0 -0.775754 2.501451 0.184508 18 6 0 -0.655137 1.827218 -1.034433 19 8 0 0.419442 0.938878 -0.981234 20 1 0 0.661531 2.734497 1.978659 21 1 0 -1.089319 3.533756 0.333465 22 8 0 2.042875 0.249815 0.524782 23 8 0 -1.316851 1.847470 -2.219390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508175 0.000000 3 C 2.440646 2.477442 0.000000 4 C 1.509858 2.481632 1.537028 0.000000 5 H 1.117546 2.161300 3.212710 2.172673 0.000000 6 H 2.162073 3.245038 2.206602 1.117930 2.283797 7 H 3.408589 3.596331 1.119090 2.155761 4.101176 8 H 2.159340 1.120878 3.598109 3.453799 2.494406 9 C 2.902075 2.496370 1.484453 2.473317 3.926431 10 H 3.913679 3.251470 2.119048 3.441068 4.872215 11 H 3.326643 3.264309 2.188812 2.751310 4.414446 12 C 2.475425 1.526096 2.418343 2.902412 3.454655 13 H 3.450198 2.174239 3.172500 3.922748 4.309537 14 H 2.738919 2.173034 3.198003 3.306777 3.754453 15 C 4.596280 3.650028 2.939960 4.320666 5.115462 16 C 3.528870 2.857063 2.268056 3.305544 3.837064 17 C 3.253106 2.136227 2.997272 3.686228 3.471078 18 C 4.270401 2.876780 3.832052 4.746469 4.649404 19 O 4.988246 3.712358 3.826557 5.083852 5.520620 20 H 3.685700 3.423843 2.483598 3.238496 3.784399 21 H 3.285133 2.445438 3.597037 3.914950 3.140143 22 O 5.627621 4.824518 3.561973 5.064793 6.221290 23 O 5.071737 3.589519 5.019051 5.800266 5.410857 6 7 8 9 10 6 H 0.000000 7 H 2.501816 0.000000 8 H 4.146944 4.717096 0.000000 9 C 3.454355 2.116701 3.466071 0.000000 10 H 4.299707 2.420234 4.155480 1.120498 0.000000 11 H 3.769372 2.504849 4.150742 1.119846 1.806735 12 C 3.925541 3.396158 2.167206 1.523698 2.183415 13 H 4.883562 4.073112 2.501381 2.183301 2.305236 14 H 4.393044 4.104234 2.480503 2.178579 2.930660 15 C 4.736557 3.247809 4.414548 3.115591 2.565159 16 C 3.519320 2.783338 3.691423 3.037685 3.028109 17 C 4.070397 3.867214 2.579336 3.355450 3.503506 18 C 5.300490 4.647601 3.069614 3.698318 3.528789 19 O 5.650292 4.367989 4.172852 3.585043 3.010537 20 H 3.098086 2.753482 4.286889 3.646643 3.768000 21 H 4.084332 4.473268 2.639719 4.179678 4.487643 22 O 5.439803 3.456162 5.665204 3.660184 2.827123 23 O 6.422544 5.898559 3.367736 4.657499 4.496844 11 12 13 14 15 11 H 0.000000 12 C 2.180656 0.000000 13 H 2.917686 1.119837 0.000000 14 H 2.295042 1.119737 1.804893 0.000000 15 C 4.158012 3.499790 3.247355 4.598494 0.000000 16 C 4.100239 3.291152 3.426913 4.381154 1.508692 17 C 4.441894 2.878591 2.813557 3.901859 2.269049 18 C 4.769908 3.066653 2.470492 4.042741 2.239270 19 O 4.624859 3.455460 2.790528 4.480953 1.398981 20 H 4.593263 4.061581 4.383724 5.083708 2.391699 21 H 5.207931 3.600716 3.674174 4.502482 3.219818 22 O 4.508236 4.419522 4.169565 5.442642 1.361147 23 O 5.634160 3.708938 2.884168 4.454806 3.492823 16 17 18 19 20 16 C 0.000000 17 C 1.512846 0.000000 18 C 2.413333 1.398197 0.000000 19 O 2.440752 2.286719 1.395241 0.000000 20 H 1.083911 2.310644 3.411083 3.470420 0.000000 21 H 2.159275 1.089112 2.229783 3.276917 2.531986 22 O 2.617508 3.623578 3.492652 2.319144 3.193041 23 O 3.759171 2.549354 1.357350 2.318034 4.724873 21 22 23 21 H 0.000000 22 O 4.542192 0.000000 23 O 3.067964 4.622850 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630074 -0.928933 -0.481364 2 6 0 -1.234430 -1.290177 -0.038337 3 6 0 -1.480320 1.174996 -0.024966 4 6 0 -2.821735 0.568642 -0.467002 5 1 0 -2.824348 -1.341966 -1.501448 6 1 0 -3.114749 0.923239 -1.485909 7 1 0 -1.592290 2.288299 -0.044447 8 1 0 -1.124013 -2.405422 -0.018214 9 6 0 -1.178855 0.769642 1.370889 10 1 0 -0.231029 1.278977 1.683491 11 1 0 -1.974248 1.058828 2.104222 12 6 0 -0.992240 -0.742574 1.365388 13 1 0 0.042899 -1.009876 1.698665 14 1 0 -1.708342 -1.220643 2.081250 15 6 0 1.450991 1.172806 -0.250308 16 6 0 0.390226 0.735499 -1.229947 17 6 0 0.567611 -0.756562 -1.053900 18 6 0 1.628739 -1.058714 -0.195024 19 8 0 2.182567 0.119041 0.307833 20 1 0 -0.087619 1.206761 -2.081087 21 1 0 0.282277 -1.294965 -1.956603 22 8 0 1.856368 2.409572 0.148189 23 8 0 2.227563 -2.197486 0.237417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221598 0.7587827 0.5922485 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.9354939844 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) = 0.191423417500 A.U. after 16 cycles Convg = 0.5568D-08 -V/T = 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.144993152 0.003075220 -0.017622077 2 6 -0.079998367 -0.035145697 0.033931802 3 6 -0.043333409 -0.022691820 0.099381325 4 6 0.025696030 0.068256475 -0.149821441 5 1 -0.029848080 -0.014596185 0.009034913 6 1 -0.014252149 -0.024450739 0.020291504 7 1 0.012015172 0.016540540 -0.012005345 8 1 0.016819960 0.008568499 -0.003200202 9 6 0.002756549 0.010976044 -0.029723559 10 1 0.000429952 -0.004516050 -0.002684775 11 1 0.001937891 0.002894304 0.003810915 12 6 0.009910568 0.013399997 -0.006451660 13 1 -0.000258134 -0.000891836 -0.001311820 14 1 -0.001470092 0.001873076 0.000019314 15 6 0.171007674 -0.107359406 0.058470805 16 6 -0.069173764 -0.043981194 -0.059599224 17 6 0.005482265 0.038878252 0.133673064 18 6 -0.090626522 -0.023934923 -0.210041011 19 8 0.005920229 -0.004370777 0.009900938 20 1 0.008183148 -0.004852560 -0.004429126 21 1 -0.011929070 0.005572209 -0.009662509 22 8 -0.162342754 0.121081229 -0.036271176 23 8 0.098079751 -0.004324659 0.174309343 ------------------------------------------------------------------- Cartesian Forces: Max 0.210041011 RMS 0.064216662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.205725340 RMS 0.027349328 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11721 -0.01679 0.00251 0.00387 0.00768 Eigenvalues --- 0.00858 0.01160 0.01655 0.01833 0.01934 Eigenvalues --- 0.01992 0.02275 0.02691 0.02817 0.02966 Eigenvalues --- 0.03101 0.03186 0.03399 0.03671 0.03741 Eigenvalues --- 0.03774 0.03917 0.04016 0.04411 0.04629 Eigenvalues --- 0.04967 0.05657 0.06004 0.06476 0.07085 Eigenvalues --- 0.07338 0.07547 0.08739 0.09636 0.10921 Eigenvalues --- 0.11658 0.12614 0.13030 0.15184 0.15906 Eigenvalues --- 0.17600 0.19580 0.22845 0.26270 0.28841 Eigenvalues --- 0.29384 0.30073 0.31891 0.32115 0.32216 Eigenvalues --- 0.32314 0.32363 0.33181 0.33690 0.35522 Eigenvalues --- 0.37275 0.37374 0.38186 0.38681 0.40366 Eigenvalues --- 0.47716 0.49736 0.68548 Eigenvectors required to have negative eigenvalues: R10 R6 R7 R2 R20 1 0.59108 0.56878 -0.23389 0.22140 -0.20813 R1 A15 A9 D67 D32 1 -0.20269 -0.09934 -0.08748 -0.08123 0.07917 RFO step: Lambda0=2.563899133D-03 Lambda=-2.43215249D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.03258036 RMS(Int)= 0.00055683 Iteration 2 RMS(Cart)= 0.00062371 RMS(Int)= 0.00027586 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00027586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85004 -0.06751 0.00000 -0.07319 -0.07281 2.77722 R2 2.85322 -0.06744 0.00000 -0.02309 -0.02266 2.83056 R3 2.11186 -0.00949 0.00000 -0.00319 -0.00319 2.10866 R4 2.11815 -0.00711 0.00000 -0.00585 -0.00585 2.11230 R5 2.88390 -0.01383 0.00000 -0.01045 -0.01023 2.87368 R6 4.03688 -0.03427 0.00000 0.12273 0.12265 4.15953 R7 2.90456 -0.07988 0.00000 -0.06194 -0.06203 2.84253 R8 2.11477 -0.00447 0.00000 0.00034 0.00034 2.11511 R9 2.80521 0.00511 0.00000 0.00934 0.00908 2.81429 R10 4.28601 -0.03584 0.00000 -0.10098 -0.10106 4.18495 R11 2.11258 -0.01119 0.00000 -0.00456 -0.00456 2.10803 R12 2.11743 0.00358 0.00000 0.00106 0.00106 2.11849 R13 2.11620 -0.00064 0.00000 -0.00080 -0.00080 2.11540 R14 2.87937 -0.00367 0.00000 0.00174 0.00169 2.88107 R15 2.11619 0.00134 0.00000 0.00074 0.00074 2.11693 R16 2.11600 0.00045 0.00000 0.00070 0.00070 2.11669 R17 2.85101 -0.02006 0.00000 0.00624 0.00622 2.85723 R18 2.64369 -0.00852 0.00000 -0.00114 -0.00114 2.64255 R19 2.57219 -0.20573 0.00000 -0.14791 -0.14791 2.42429 R20 2.85887 -0.04540 0.00000 -0.04598 -0.04640 2.81246 R21 2.04830 -0.00357 0.00000 0.00161 0.00161 2.04991 R22 2.64221 0.04510 0.00000 0.02145 0.02146 2.66367 R23 2.05812 0.00739 0.00000 0.00064 0.00064 2.05876 R24 2.63662 0.00342 0.00000 0.01258 0.01260 2.64923 R25 2.56502 -0.20005 0.00000 -0.13990 -0.13990 2.42512 A1 1.93077 0.00906 0.00000 -0.00292 -0.00228 1.92849 A2 1.91822 0.01582 0.00000 0.02208 0.02182 1.94004 A3 1.93178 0.00026 0.00000 -0.00706 -0.00725 1.92453 A4 1.91214 0.01390 0.00000 0.03000 0.02934 1.94148 A5 1.90827 0.01889 0.00000 0.03063 0.02964 1.93791 A6 2.19093 -0.03633 0.00000 -0.03990 -0.03988 2.15105 A7 1.90168 -0.00463 0.00000 0.01344 0.01244 1.91411 A8 1.74566 0.00468 0.00000 -0.00607 -0.00566 1.74000 A9 1.78623 0.00339 0.00000 -0.02722 -0.02698 1.75925 A10 1.87563 0.01480 0.00000 0.00083 0.00097 1.87660 A11 1.91765 0.01489 0.00000 0.00860 0.00800 1.92565 A12 2.08350 -0.02858 0.00000 -0.01644 -0.01613 2.06737 A13 1.88425 0.00357 0.00000 -0.00436 -0.00425 1.87999 A14 1.84008 -0.00146 0.00000 -0.00129 -0.00159 1.83849 A15 1.85373 -0.00156 0.00000 0.01265 0.01296 1.86669 A16 1.85797 0.02176 0.00000 0.02503 0.02498 1.88295 A17 1.91688 0.00062 0.00000 0.00554 0.00526 1.92214 A18 1.94522 0.01082 0.00000 0.00823 0.00799 1.95321 A19 1.88598 0.00341 0.00000 0.00298 0.00311 1.88909 A20 1.98341 -0.00230 0.00000 -0.00377 -0.00379 1.97962 A21 1.86762 -0.00342 0.00000 0.00143 0.00123 1.86885 A22 1.87626 -0.00080 0.00000 -0.00059 -0.00062 1.87565 A23 1.92681 0.00592 0.00000 0.00329 0.00342 1.93023 A24 1.92372 -0.00235 0.00000 -0.00303 -0.00304 1.92068 A25 1.91772 -0.00497 0.00000 -0.00401 -0.00373 1.91399 A26 1.91218 0.00364 0.00000 0.00256 0.00239 1.91457 A27 1.91066 -0.00180 0.00000 -0.00243 -0.00243 1.90823 A28 1.92734 0.00425 0.00000 0.00281 0.00286 1.93020 A29 1.92101 -0.00015 0.00000 0.00076 0.00053 1.92154 A30 1.87442 -0.00086 0.00000 0.00040 0.00044 1.87486 A31 1.99150 -0.00035 0.00000 -0.01149 -0.01156 1.97994 A32 2.29544 0.00341 0.00000 0.00340 0.00343 2.29887 A33 1.99530 -0.00300 0.00000 0.00817 0.00821 2.00351 A34 1.75049 -0.00270 0.00000 -0.01428 -0.01461 1.73588 A35 1.79876 -0.00140 0.00000 0.02139 0.02129 1.82005 A36 1.54014 0.00097 0.00000 0.02359 0.02398 1.56412 A37 1.69902 0.02332 0.00000 0.01871 0.01888 1.71790 A38 2.33758 -0.01447 0.00000 -0.02179 -0.02184 2.31575 A39 2.17958 -0.00828 0.00000 -0.01028 -0.01104 2.16854 A40 1.77499 0.01039 0.00000 -0.01074 -0.01119 1.76380 A41 1.86941 -0.00601 0.00000 -0.00660 -0.00615 1.86326 A42 1.62036 0.00021 0.00000 -0.02716 -0.02707 1.59329 A43 1.95368 -0.01450 0.00000 -0.00017 -0.00032 1.95336 A44 1.93948 0.01030 0.00000 0.01781 0.01737 1.95686 A45 2.21572 0.00329 0.00000 0.01066 0.01011 2.22583 A46 1.91795 -0.00573 0.00000 -0.00714 -0.00717 1.91078 A47 2.36288 0.00467 0.00000 0.00768 0.00769 2.37058 A48 2.00231 0.00106 0.00000 -0.00051 -0.00050 2.00182 A49 1.85924 -0.00264 0.00000 0.00154 0.00147 1.86071 D1 3.10432 0.00413 0.00000 0.04495 0.04545 -3.13342 D2 1.02139 -0.01002 0.00000 -0.00805 -0.00856 1.01283 D3 -1.10679 -0.00393 0.00000 0.03455 0.03435 -1.07244 D4 -1.04042 0.02124 0.00000 0.04905 0.04964 -0.99078 D5 -3.12334 0.00709 0.00000 -0.00395 -0.00437 -3.12771 D6 1.03166 0.01318 0.00000 0.03865 0.03854 1.07020 D7 0.02142 0.00083 0.00000 -0.00378 -0.00407 0.01735 D8 2.12959 0.02713 0.00000 0.02411 0.02414 2.15373 D9 -2.10909 -0.02557 0.00000 -0.02497 -0.02522 -2.13431 D10 -0.00092 0.00073 0.00000 0.00292 0.00299 0.00207 D11 -1.02244 0.02390 0.00000 0.02761 0.02815 -0.99429 D12 3.14036 0.01948 0.00000 0.02504 0.02546 -3.11737 D13 1.08913 0.01944 0.00000 0.02449 0.02495 1.11408 D14 -3.11182 -0.00147 0.00000 -0.03517 -0.03518 3.13618 D15 1.05098 -0.00590 0.00000 -0.03774 -0.03788 1.01310 D16 -1.00025 -0.00593 0.00000 -0.03830 -0.03839 -1.03863 D17 1.33394 -0.00657 0.00000 -0.02145 -0.02148 1.31247 D18 -0.78644 -0.01100 0.00000 -0.02402 -0.02417 -0.81061 D19 -2.83767 -0.01103 0.00000 -0.02458 -0.02468 -2.86235 D20 0.89776 0.00611 0.00000 -0.02015 -0.01978 0.87798 D21 2.94985 -0.00774 0.00000 -0.02784 -0.02750 2.92236 D22 -1.06150 -0.00599 0.00000 -0.03038 -0.02995 -1.09145 D23 3.04360 0.00564 0.00000 -0.01084 -0.01077 3.03282 D24 -1.18749 -0.00821 0.00000 -0.01853 -0.01849 -1.20599 D25 1.08434 -0.00646 0.00000 -0.02108 -0.02095 1.06339 D26 -1.28291 0.00312 0.00000 -0.00606 -0.00661 -1.28952 D27 0.76919 -0.01073 0.00000 -0.01375 -0.01433 0.75485 D28 3.04102 -0.00898 0.00000 -0.01629 -0.01679 3.02423 D29 3.10622 -0.00352 0.00000 0.02504 0.02541 3.13163 D30 1.01635 -0.02390 0.00000 -0.00189 -0.00188 1.01447 D31 -1.13105 0.01718 0.00000 0.02495 0.02522 -1.10583 D32 3.06226 -0.00320 0.00000 -0.00198 -0.00207 3.06020 D33 1.01509 0.00574 0.00000 0.03733 0.03760 1.05269 D34 -1.07478 -0.01464 0.00000 0.01040 0.01031 -1.06447 D35 -3.07992 -0.02079 0.00000 -0.01465 -0.01454 -3.09447 D36 -0.99930 -0.02088 0.00000 -0.01568 -0.01554 -1.01484 D37 1.12828 -0.02771 0.00000 -0.02087 -0.02090 1.10738 D38 -1.03940 0.00709 0.00000 -0.01143 -0.01144 -1.05084 D39 1.04123 0.00699 0.00000 -0.01246 -0.01244 1.02879 D40 -3.11438 0.00016 0.00000 -0.01766 -0.01780 -3.13218 D41 0.92714 0.00629 0.00000 -0.00889 -0.00907 0.91806 D42 3.00776 0.00620 0.00000 -0.00992 -0.01007 2.99769 D43 -1.14785 -0.00063 0.00000 -0.01511 -0.01543 -1.16328 D44 -2.87472 -0.01141 0.00000 -0.03873 -0.03832 -2.91304 D45 -1.12745 0.01207 0.00000 -0.01806 -0.01778 -1.14523 D46 1.06235 0.00357 0.00000 -0.01976 -0.01923 1.04312 D47 1.29940 -0.01099 0.00000 -0.02797 -0.02790 1.27150 D48 3.04667 0.01248 0.00000 -0.00730 -0.00736 3.03931 D49 -1.04671 0.00399 0.00000 -0.00900 -0.00882 -1.05553 D50 -0.69753 -0.01369 0.00000 -0.02798 -0.02804 -0.72557 D51 1.04974 0.00978 0.00000 -0.00731 -0.00750 1.04224 D52 -3.04365 0.00129 0.00000 -0.00900 -0.00895 -3.05260 D53 -0.03917 -0.00030 0.00000 -0.02005 -0.01988 -0.05905 D54 2.07211 0.00374 0.00000 -0.01766 -0.01749 2.05463 D55 -2.14451 0.00521 0.00000 -0.01496 -0.01483 -2.15934 D56 -2.08751 -0.00558 0.00000 -0.02620 -0.02616 -2.11367 D57 0.02378 -0.00154 0.00000 -0.02381 -0.02377 0.00001 D58 2.09034 -0.00007 0.00000 -0.02111 -0.02111 2.06923 D59 2.12547 -0.00681 0.00000 -0.02563 -0.02562 2.09985 D60 -2.04643 -0.00277 0.00000 -0.02324 -0.02323 -2.06965 D61 0.02014 -0.00130 0.00000 -0.02055 -0.02058 -0.00044 D62 1.90228 0.00264 0.00000 0.00860 0.00825 1.91054 D63 0.07363 -0.00061 0.00000 -0.01505 -0.01507 0.05855 D64 -2.67796 -0.00318 0.00000 0.02117 0.02104 -2.65692 D65 -1.28956 0.00426 0.00000 0.01092 0.01066 -1.27890 D66 -3.11822 0.00102 0.00000 -0.01273 -0.01267 -3.13088 D67 0.41338 -0.00156 0.00000 0.02349 0.02345 0.43683 D68 -0.05074 0.00227 0.00000 0.01034 0.01011 -0.04063 D69 3.13213 0.00075 0.00000 0.00846 0.00817 3.14030 D70 0.13108 -0.00963 0.00000 0.00816 0.00848 0.13956 D71 -1.85920 -0.00235 0.00000 0.02157 0.02157 -1.83763 D72 1.83653 -0.00236 0.00000 -0.02165 -0.02181 1.81472 D73 1.91847 -0.00650 0.00000 0.00216 0.00258 1.92105 D74 -0.07181 0.00078 0.00000 0.01557 0.01567 -0.05614 D75 -2.65927 0.00077 0.00000 -0.02765 -0.02770 -2.68697 D76 -1.56341 -0.00717 0.00000 -0.03393 -0.03355 -1.59696 D77 2.72950 0.00011 0.00000 -0.02052 -0.02046 2.70903 D78 0.14204 0.00010 0.00000 -0.06374 -0.06384 0.07820 D79 -1.88092 -0.00215 0.00000 0.00423 0.00443 -1.87649 D80 1.27094 -0.00229 0.00000 0.00039 0.00054 1.27147 D81 0.05033 -0.00014 0.00000 -0.01214 -0.01221 0.03812 D82 -3.08099 -0.00028 0.00000 -0.01599 -0.01611 -3.09710 D83 2.53054 0.00104 0.00000 0.04133 0.04139 2.57193 D84 -0.60079 0.00090 0.00000 0.03749 0.03750 -0.56330 D85 -0.00032 -0.00116 0.00000 0.00191 0.00194 0.00161 D86 3.13333 -0.00102 0.00000 0.00495 0.00499 3.13832 Item Value Threshold Converged? Maximum Force 0.205725 0.000450 NO RMS Force 0.027349 0.000300 NO Maximum Displacement 0.128722 0.001800 NO RMS Displacement 0.032709 0.001200 NO Predicted change in Energy=-8.029652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878935 1.976190 2.598304 2 6 0 -2.554816 1.709129 1.189943 3 6 0 -0.744129 0.822083 2.625425 4 6 0 -1.806755 1.436957 3.494551 5 1 0 -3.020673 3.068182 2.778862 6 1 0 -1.398407 2.251690 4.137859 7 1 0 0.058430 0.430739 3.300338 8 1 0 -3.343407 2.114148 0.509121 9 6 0 -1.300443 -0.332040 1.866208 10 1 0 -0.470216 -0.792966 1.270357 11 1 0 -1.727379 -1.132163 2.522435 12 6 0 -2.381461 0.218692 0.942907 13 1 0 -2.110605 0.042757 -0.129754 14 1 0 -3.353465 -0.304304 1.133482 15 6 0 0.979903 1.050289 0.330521 16 6 0 0.300225 2.114837 1.161705 17 6 0 -0.760535 2.503813 0.192944 18 6 0 -0.635493 1.813389 -1.029562 19 8 0 0.438169 0.915325 -0.951573 20 1 0 0.645043 2.744577 1.974873 21 1 0 -1.099511 3.527945 0.345102 22 8 0 1.983567 0.289050 0.573318 23 8 0 -1.248734 1.819323 -2.156862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469644 0.000000 3 C 2.426952 2.475085 0.000000 4 C 1.497866 2.438214 1.504202 0.000000 5 H 1.115857 2.142127 3.201742 2.155621 0.000000 6 H 2.153624 3.212765 2.181585 1.115519 2.268321 7 H 3.392549 3.594037 1.119267 2.128170 4.087654 8 H 2.144633 1.117782 3.592272 3.425300 2.483155 9 C 2.890593 2.489408 1.489259 2.457072 3.918371 10 H 3.903024 3.257684 2.125939 3.421393 4.867122 11 H 3.315674 3.245478 2.190083 2.748033 4.402415 12 C 2.465080 1.520685 2.424005 2.885367 3.449480 13 H 3.430859 2.171571 3.172635 3.895087 4.294352 14 H 2.751642 2.166781 3.209871 3.316466 3.767185 15 C 4.570641 3.696878 2.879400 4.233917 5.105964 16 C 3.491432 2.883861 2.214580 3.215751 3.814764 17 C 3.248347 2.201130 2.957270 3.623998 3.480474 18 C 4.268600 2.936133 3.788591 4.688406 4.665584 19 O 4.972951 3.764861 3.768479 5.007974 5.523995 20 H 3.660261 3.453602 2.459472 3.167113 3.766775 21 H 3.263620 2.477854 3.556383 3.845966 3.134554 22 O 5.530907 4.795182 3.454792 4.921161 6.134363 23 O 5.029291 3.594315 4.911149 5.691753 5.390805 6 7 8 9 10 6 H 0.000000 7 H 2.477837 0.000000 8 H 4.119428 4.711397 0.000000 9 C 3.441752 2.117805 3.463989 0.000000 10 H 4.284161 2.428527 4.157646 1.121057 0.000000 11 H 3.764077 2.497381 4.147712 1.119423 1.806437 12 C 3.912441 3.399340 2.169393 1.524595 2.187128 13 H 4.857894 4.076858 2.493716 2.186481 2.312924 14 H 4.402458 4.108112 2.497766 2.180036 2.927567 15 C 4.647100 3.170610 4.455861 3.077197 2.526603 16 C 3.429515 2.732838 3.701611 3.007601 3.010100 17 C 4.004098 3.824165 2.631166 3.336671 3.480496 18 C 5.241793 4.597966 3.129026 3.664766 3.479947 19 O 5.573258 4.296252 4.227425 3.538161 2.946251 20 H 3.016145 2.730352 4.295766 3.641743 3.775494 21 H 4.012876 4.434742 2.657215 4.153747 4.463449 22 O 5.291092 3.341088 5.631319 3.583578 2.770861 23 O 6.311328 5.780820 3.403240 4.562469 4.379038 11 12 13 14 15 11 H 0.000000 12 C 2.178885 0.000000 13 H 2.925988 1.120231 0.000000 14 H 2.293185 1.120105 1.805801 0.000000 15 C 4.110591 3.516438 3.283019 4.610612 0.000000 16 C 4.062730 3.291607 3.431251 4.382064 1.511982 17 C 4.425114 2.900280 2.825530 3.936168 2.271735 18 C 4.741854 3.079302 2.474015 4.068262 2.245362 19 O 4.577176 3.467660 2.816560 4.495714 1.398376 20 H 4.577917 4.074896 4.395780 5.098204 2.384667 21 H 5.181854 3.598878 3.659827 4.515305 3.234649 22 O 4.426062 4.381211 4.161396 5.399052 1.282879 23 O 5.553035 3.667923 2.829872 4.445902 3.427143 16 17 18 19 20 16 C 0.000000 17 C 1.488291 0.000000 18 C 2.401685 1.409554 0.000000 19 O 2.433886 2.295671 1.401910 0.000000 20 H 1.084765 2.282299 3.396103 3.457318 0.000000 21 H 2.150111 1.089451 2.246044 3.297212 2.512627 22 O 2.552124 3.546823 3.428164 2.259595 3.128197 23 O 3.674165 2.495687 1.283318 2.261764 4.638289 21 22 23 21 H 0.000000 22 O 4.477488 0.000000 23 O 3.033394 4.499265 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631112 -0.870299 -0.492428 2 6 0 -1.300314 -1.293244 -0.034228 3 6 0 -1.420444 1.178869 -0.017780 4 6 0 -2.739959 0.623550 -0.479435 5 1 0 -2.849892 -1.264941 -1.512981 6 1 0 -3.016969 0.997134 -1.493380 7 1 0 -1.505089 2.294928 -0.020415 8 1 0 -1.202597 -2.406672 -0.047059 9 6 0 -1.138726 0.749059 1.380001 10 1 0 -0.175214 1.221212 1.704784 11 1 0 -1.928494 1.061274 2.109312 12 6 0 -1.012931 -0.770258 1.364479 13 1 0 0.014900 -1.083763 1.681013 14 1 0 -1.739189 -1.223970 2.086511 15 6 0 1.451255 1.168107 -0.227961 16 6 0 0.390037 0.725906 -1.209982 17 6 0 0.563018 -0.745669 -1.070147 18 6 0 1.622702 -1.070517 -0.199292 19 8 0 2.176227 0.106835 0.323015 20 1 0 -0.063813 1.208346 -2.069044 21 1 0 0.251742 -1.282246 -1.965745 22 8 0 1.831381 2.333320 0.150931 23 8 0 2.181573 -2.151945 0.207008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2495400 0.7725655 0.6075986 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 461.9956119130 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) = 0.118449041521 A.U. after 16 cycles Convg = 0.7700D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.128407975 0.009435718 -0.018325373 2 6 -0.081126748 -0.035237865 0.027513858 3 6 -0.037386571 -0.031403768 0.098296269 4 6 0.023281449 0.063719725 -0.130057978 5 1 -0.029000256 -0.012708788 0.009497273 6 1 -0.012354333 -0.022170220 0.021367504 7 1 0.013059345 0.015291126 -0.012401125 8 1 0.016391675 0.008970010 -0.004552371 9 6 0.002792659 0.010730603 -0.029591196 10 1 -0.000264402 -0.003920330 -0.002326278 11 1 0.002058405 0.002735502 0.003834626 12 6 0.010940717 0.011438995 -0.006455159 13 1 -0.000136350 -0.000919612 -0.000886765 14 1 -0.001356018 0.001625538 -0.000066609 15 6 0.105285355 -0.058835574 0.046243102 16 6 -0.062711675 -0.032442531 -0.058688871 17 6 0.012357975 0.036215304 0.118804421 18 6 -0.052856503 -0.022100002 -0.132856446 19 8 0.003178480 -0.002425744 0.007839489 20 1 0.007861472 -0.005509191 -0.002292901 21 1 -0.012807589 0.003476077 -0.010013479 22 8 -0.088257193 0.064706321 -0.021650153 23 8 0.052642132 -0.000671294 0.096768163 ------------------------------------------------------------------- Cartesian Forces: Max 0.132856446 RMS 0.046653407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111541476 RMS 0.018008868 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12124 -0.02277 0.00250 0.00386 0.00768 Eigenvalues --- 0.00856 0.01158 0.01566 0.01794 0.01834 Eigenvalues --- 0.01947 0.02275 0.02678 0.02816 0.02965 Eigenvalues --- 0.03092 0.03184 0.03393 0.03526 0.03673 Eigenvalues --- 0.03757 0.03887 0.03936 0.04166 0.04455 Eigenvalues --- 0.04720 0.05599 0.06003 0.06472 0.07081 Eigenvalues --- 0.07322 0.07384 0.08599 0.09600 0.10901 Eigenvalues --- 0.11568 0.12636 0.13000 0.15041 0.15929 Eigenvalues --- 0.17664 0.19621 0.22956 0.26175 0.29321 Eigenvalues --- 0.30031 0.31601 0.31966 0.32214 0.32304 Eigenvalues --- 0.32360 0.32863 0.33597 0.35377 0.37246 Eigenvalues --- 0.37347 0.38107 0.38651 0.40348 0.47416 Eigenvalues --- 0.49034 0.56027 0.71793 Eigenvectors required to have negative eigenvalues: R6 R10 R7 R20 R2 1 -0.57391 -0.57344 0.24764 0.21701 -0.21541 R1 A15 A9 D83 D84 1 0.21187 0.09889 0.08840 -0.08431 -0.07936 RFO step: Lambda0=6.372402571D-05 Lambda=-1.41301296D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03154109 RMS(Int)= 0.00111988 Iteration 2 RMS(Cart)= 0.00121392 RMS(Int)= 0.00058258 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00058258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77722 -0.05260 0.00000 -0.04346 -0.04361 2.73362 R2 2.83056 -0.05157 0.00000 -0.04691 -0.04613 2.78442 R3 2.10866 -0.00722 0.00000 -0.00571 -0.00571 2.10295 R4 2.11230 -0.00554 0.00000 -0.00104 -0.00104 2.11127 R5 2.87368 -0.01013 0.00000 -0.00293 -0.00342 2.87026 R6 4.15953 -0.02657 0.00000 -0.16027 -0.16035 3.99919 R7 2.84253 -0.06569 0.00000 -0.11225 -0.11157 2.73096 R8 2.11511 -0.00346 0.00000 -0.00496 -0.00496 2.11015 R9 2.81429 0.00528 0.00000 0.00366 0.00401 2.81830 R10 4.18495 -0.02663 0.00000 0.09807 0.09787 4.28282 R11 2.10803 -0.00839 0.00000 -0.00437 -0.00437 2.10366 R12 2.11849 0.00265 0.00000 0.00105 0.00105 2.11954 R13 2.11540 -0.00049 0.00000 0.00038 0.00038 2.11578 R14 2.88107 -0.00114 0.00000 0.00317 0.00294 2.88400 R15 2.11693 0.00096 0.00000 0.00002 0.00002 2.11694 R16 2.11669 0.00041 0.00000 0.00040 0.00040 2.11709 R17 2.85723 -0.01303 0.00000 -0.02146 -0.02126 2.83597 R18 2.64255 -0.00237 0.00000 0.00938 0.00946 2.65201 R19 2.42429 -0.11154 0.00000 -0.05807 -0.05807 2.36622 R20 2.81246 -0.03766 0.00000 -0.04677 -0.04720 2.76526 R21 2.04991 -0.00242 0.00000 -0.00160 -0.00160 2.04830 R22 2.66367 0.04041 0.00000 0.04301 0.04282 2.70649 R23 2.05876 0.00585 0.00000 0.00759 0.00759 2.06635 R24 2.64923 0.00600 0.00000 0.00134 0.00116 2.65039 R25 2.42512 -0.11016 0.00000 -0.06342 -0.06342 2.36170 A1 1.92849 0.00833 0.00000 0.02153 0.02108 1.94957 A2 1.94004 0.01474 0.00000 0.02476 0.02398 1.96402 A3 1.92453 0.00076 0.00000 0.01730 0.01645 1.94098 A4 1.94148 0.01242 0.00000 0.00855 0.00883 1.95031 A5 1.93791 0.01682 0.00000 0.01821 0.01733 1.95524 A6 2.15105 -0.03305 0.00000 -0.05310 -0.05255 2.09849 A7 1.91411 -0.00354 0.00000 -0.01260 -0.01260 1.90152 A8 1.74000 0.00422 0.00000 0.01421 0.01372 1.75372 A9 1.75925 0.00191 0.00000 0.02507 0.02585 1.78510 A10 1.87660 0.01375 0.00000 0.04511 0.04355 1.92014 A11 1.92565 0.01421 0.00000 0.04433 0.04210 1.96774 A12 2.06737 -0.02573 0.00000 -0.06170 -0.06158 2.00580 A13 1.87999 0.00437 0.00000 0.02335 0.02133 1.90132 A14 1.83849 -0.00196 0.00000 -0.00635 -0.00534 1.83315 A15 1.86669 -0.00307 0.00000 -0.03942 -0.03896 1.82773 A16 1.88295 0.01894 0.00000 0.02433 0.02495 1.90789 A17 1.92214 0.00085 0.00000 0.00302 0.00160 1.92374 A18 1.95321 0.01040 0.00000 0.03061 0.02975 1.98296 A19 1.88909 0.00325 0.00000 0.00552 0.00520 1.89429 A20 1.97962 -0.00313 0.00000 -0.01320 -0.01291 1.96671 A21 1.86885 -0.00185 0.00000 0.00661 0.00660 1.87545 A22 1.87565 -0.00049 0.00000 0.00149 0.00151 1.87716 A23 1.93023 0.00467 0.00000 0.00173 0.00201 1.93224 A24 1.92068 -0.00211 0.00000 -0.00192 -0.00225 1.91843 A25 1.91399 -0.00359 0.00000 0.00194 0.00107 1.91506 A26 1.91457 0.00293 0.00000 0.00304 0.00357 1.91814 A27 1.90823 -0.00167 0.00000 -0.00246 -0.00248 1.90575 A28 1.93020 0.00357 0.00000 0.00280 0.00310 1.93330 A29 1.92154 -0.00055 0.00000 -0.00416 -0.00397 1.91758 A30 1.87486 -0.00065 0.00000 -0.00127 -0.00140 1.87346 A31 1.97994 -0.00448 0.00000 -0.01934 -0.01917 1.96077 A32 2.29887 0.00373 0.00000 0.01543 0.01535 2.31422 A33 2.00351 0.00081 0.00000 0.00397 0.00387 2.00738 A34 1.73588 -0.00367 0.00000 0.00505 0.00590 1.74178 A35 1.82005 -0.00036 0.00000 -0.01582 -0.01654 1.80351 A36 1.56412 0.00067 0.00000 -0.03443 -0.03493 1.52918 A37 1.71790 0.02217 0.00000 0.03771 0.03766 1.75556 A38 2.31575 -0.01428 0.00000 -0.02162 -0.02237 2.29338 A39 2.16854 -0.00703 0.00000 0.00440 0.00387 2.17241 A40 1.76380 0.00920 0.00000 0.03907 0.03867 1.80247 A41 1.86326 -0.00607 0.00000 -0.01580 -0.01602 1.84724 A42 1.59329 -0.00018 0.00000 0.02429 0.02419 1.61748 A43 1.95336 -0.01131 0.00000 -0.01930 -0.01890 1.93446 A44 1.95686 0.01019 0.00000 0.01805 0.01663 1.97349 A45 2.22583 0.00110 0.00000 -0.02163 -0.02150 2.20432 A46 1.91078 -0.00710 0.00000 -0.00604 -0.00645 1.90433 A47 2.37058 0.00369 0.00000 -0.00351 -0.00331 2.36726 A48 2.00182 0.00341 0.00000 0.00953 0.00972 2.01154 A49 1.86071 0.00081 0.00000 0.00605 0.00582 1.86653 D1 -3.13342 0.00458 0.00000 -0.03438 -0.03512 3.11464 D2 1.01283 -0.01146 0.00000 -0.03707 -0.03763 0.97521 D3 -1.07244 -0.00370 0.00000 -0.04785 -0.04829 -1.12073 D4 -0.99078 0.02160 0.00000 0.01997 0.01996 -0.97082 D5 -3.12771 0.00557 0.00000 0.01728 0.01745 -3.11026 D6 1.07020 0.01333 0.00000 0.00650 0.00679 1.07699 D7 0.01735 0.00030 0.00000 0.00202 0.00242 0.01977 D8 2.15373 0.02572 0.00000 0.05707 0.05738 2.21111 D9 -2.13431 -0.02465 0.00000 -0.05613 -0.05623 -2.19054 D10 0.00207 0.00076 0.00000 -0.00107 -0.00128 0.00079 D11 -0.99429 0.02289 0.00000 0.04062 0.04050 -0.95379 D12 -3.11737 0.01888 0.00000 0.03395 0.03366 -3.08371 D13 1.11408 0.01894 0.00000 0.03517 0.03474 1.14882 D14 3.13618 -0.00186 0.00000 0.02612 0.02630 -3.12071 D15 1.01310 -0.00587 0.00000 0.01946 0.01945 1.03256 D16 -1.03863 -0.00581 0.00000 0.02067 0.02054 -1.01810 D17 1.31247 -0.00628 0.00000 0.00363 0.00421 1.31668 D18 -0.81061 -0.01029 0.00000 -0.00303 -0.00263 -0.81325 D19 -2.86235 -0.01023 0.00000 -0.00182 -0.00155 -2.86390 D20 0.87798 0.00582 0.00000 0.03810 0.03749 0.91547 D21 2.92236 -0.00497 0.00000 0.02791 0.02711 2.94947 D22 -1.09145 -0.00557 0.00000 0.01006 0.00915 -1.08230 D23 3.03282 0.00534 0.00000 0.02858 0.02850 3.06133 D24 -1.20599 -0.00544 0.00000 0.01839 0.01813 -1.18786 D25 1.06339 -0.00604 0.00000 0.00054 0.00017 1.06356 D26 -1.28952 0.00329 0.00000 0.02586 0.02634 -1.26318 D27 0.75485 -0.00749 0.00000 0.01567 0.01597 0.77082 D28 3.02423 -0.00809 0.00000 -0.00218 -0.00199 3.02224 D29 3.13163 -0.00315 0.00000 -0.03964 -0.04061 3.09101 D30 1.01447 -0.02331 0.00000 -0.07868 -0.08019 0.93428 D31 -1.10583 0.01780 0.00000 0.03862 0.03980 -1.06603 D32 3.06020 -0.00236 0.00000 -0.00041 0.00022 3.06042 D33 1.05269 0.00554 0.00000 -0.02627 -0.02591 1.02679 D34 -1.06447 -0.01462 0.00000 -0.06531 -0.06548 -1.12995 D35 -3.09447 -0.01944 0.00000 -0.04796 -0.04889 3.13983 D36 -1.01484 -0.01978 0.00000 -0.05051 -0.05147 -1.06631 D37 1.10738 -0.02569 0.00000 -0.05659 -0.05780 1.04958 D38 -1.05084 0.00738 0.00000 0.04397 0.04422 -1.00661 D39 1.02879 0.00703 0.00000 0.04142 0.04165 1.07044 D40 -3.13218 0.00112 0.00000 0.03534 0.03532 -3.09686 D41 0.91806 0.00571 0.00000 0.02882 0.02906 0.94712 D42 2.99769 0.00537 0.00000 0.02627 0.02648 3.02417 D43 -1.16328 -0.00054 0.00000 0.02018 0.02016 -1.14312 D44 -2.91304 -0.01143 0.00000 0.00548 0.00438 -2.90866 D45 -1.14523 0.01081 0.00000 0.04326 0.04204 -1.10319 D46 1.04312 0.00359 0.00000 0.03455 0.03378 1.07690 D47 1.27150 -0.01150 0.00000 -0.00917 -0.00947 1.26203 D48 3.03931 0.01074 0.00000 0.02862 0.02819 3.06750 D49 -1.05553 0.00353 0.00000 0.01991 0.01994 -1.03559 D50 -0.72557 -0.01421 0.00000 -0.01539 -0.01444 -0.74001 D51 1.04224 0.00803 0.00000 0.02239 0.02322 1.06546 D52 -3.05260 0.00081 0.00000 0.01368 0.01496 -3.03764 D53 -0.05905 0.00035 0.00000 0.02697 0.02641 -0.03264 D54 2.05463 0.00396 0.00000 0.03384 0.03358 2.08821 D55 -2.15934 0.00503 0.00000 0.03140 0.03128 -2.12806 D56 -2.11367 -0.00500 0.00000 0.01554 0.01513 -2.09854 D57 0.00001 -0.00139 0.00000 0.02241 0.02230 0.02231 D58 2.06923 -0.00033 0.00000 0.01997 0.02000 2.08923 D59 2.09985 -0.00597 0.00000 0.01383 0.01342 2.11327 D60 -2.06965 -0.00236 0.00000 0.02070 0.02059 -2.04906 D61 -0.00044 -0.00129 0.00000 0.01826 0.01829 0.01785 D62 1.91054 0.00283 0.00000 0.00582 0.00576 1.91629 D63 0.05855 -0.00085 0.00000 0.01300 0.01318 0.07174 D64 -2.65692 -0.00406 0.00000 -0.04388 -0.04308 -2.70000 D65 -1.27890 0.00446 0.00000 0.00758 0.00729 -1.27161 D66 -3.13088 0.00078 0.00000 0.01476 0.01472 -3.11616 D67 0.43683 -0.00243 0.00000 -0.04213 -0.04154 0.39529 D68 -0.04063 0.00178 0.00000 -0.00695 -0.00682 -0.04745 D69 3.14030 0.00032 0.00000 -0.00886 -0.00854 3.13176 D70 0.13956 -0.00824 0.00000 -0.03160 -0.03283 0.10673 D71 -1.83763 -0.00173 0.00000 -0.02646 -0.02689 -1.86452 D72 1.81472 -0.00206 0.00000 0.01633 0.01601 1.83073 D73 1.92105 -0.00570 0.00000 -0.01853 -0.01947 1.90159 D74 -0.05614 0.00081 0.00000 -0.01339 -0.01353 -0.06967 D75 -2.68697 0.00049 0.00000 0.02940 0.02937 -2.65760 D76 -1.59696 -0.00621 0.00000 0.02193 0.02182 -1.57514 D77 2.70903 0.00030 0.00000 0.02707 0.02776 2.73679 D78 0.07820 -0.00003 0.00000 0.06987 0.07066 0.14886 D79 -1.87649 -0.00273 0.00000 -0.01895 -0.01865 -1.89514 D80 1.27147 -0.00267 0.00000 -0.01318 -0.01304 1.25843 D81 0.03812 -0.00043 0.00000 0.00949 0.00940 0.04752 D82 -3.09710 -0.00037 0.00000 0.01526 0.01500 -3.08210 D83 2.57193 0.00227 0.00000 -0.02698 -0.02660 2.54533 D84 -0.56330 0.00233 0.00000 -0.02120 -0.02099 -0.58429 D85 0.00161 -0.00067 0.00000 -0.00126 -0.00123 0.00038 D86 3.13832 -0.00070 0.00000 -0.00572 -0.00560 3.13272 Item Value Threshold Converged? Maximum Force 0.111541 0.000450 NO RMS Force 0.018009 0.000300 NO Maximum Displacement 0.126971 0.001800 NO RMS Displacement 0.031832 0.001200 NO Predicted change in Energy=-5.218146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811745 2.005935 2.551918 2 6 0 -2.524978 1.705019 1.166360 3 6 0 -0.765641 0.794388 2.669214 4 6 0 -1.783146 1.457003 3.452874 5 1 0 -2.963270 3.094022 2.729419 6 1 0 -1.384687 2.258028 4.115311 7 1 0 0.047126 0.419345 3.336782 8 1 0 -3.318755 2.096982 0.484822 9 6 0 -1.302944 -0.346387 1.872875 10 1 0 -0.459272 -0.805653 1.293819 11 1 0 -1.748456 -1.148741 2.514207 12 6 0 -2.363467 0.213523 0.928987 13 1 0 -2.083591 0.025520 -0.139311 14 1 0 -3.343834 -0.296820 1.112117 15 6 0 0.973230 1.062062 0.334529 16 6 0 0.281306 2.113150 1.152242 17 6 0 -0.795683 2.498133 0.239459 18 6 0 -0.672992 1.811680 -1.011527 19 8 0 0.416323 0.930607 -0.946901 20 1 0 0.626566 2.717430 1.983214 21 1 0 -1.129929 3.529477 0.381843 22 8 0 1.960668 0.326082 0.560752 23 8 0 -1.282457 1.826856 -2.102500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446568 0.000000 3 C 2.380787 2.486581 0.000000 4 C 1.473453 2.416604 1.445164 0.000000 5 H 1.112834 2.136489 3.181432 2.143807 0.000000 6 H 2.131724 3.209735 2.148641 1.113209 2.260864 7 H 3.362503 3.602695 1.116645 2.107157 4.072501 8 H 2.130313 1.117234 3.603708 3.402499 2.481668 9 C 2.875934 2.490139 1.491381 2.445242 3.914940 10 H 3.875819 3.253745 2.132066 3.396142 4.851641 11 H 3.329262 3.250172 2.183048 2.769874 4.418497 12 C 2.459186 1.518878 2.432867 2.872807 3.449433 13 H 3.419790 2.172628 3.196242 3.878557 4.291753 14 H 2.767458 2.163521 3.203492 3.315235 3.776016 15 C 4.487064 3.652778 2.923367 4.180629 5.035909 16 C 3.396697 2.835841 2.266371 3.159968 3.738565 17 C 3.107126 2.116279 2.967720 3.519243 3.354611 18 C 4.160546 2.860842 3.819859 4.614013 4.569951 19 O 4.880419 3.703625 3.806821 4.946997 5.442182 20 H 3.556913 3.409465 2.471220 3.091163 3.685860 21 H 3.139890 2.426989 3.584060 3.762057 3.010294 22 O 5.437148 4.731727 3.478173 4.864103 6.050600 23 O 4.902489 3.499164 4.909414 5.590140 5.270511 6 7 8 9 10 6 H 0.000000 7 H 2.457021 0.000000 8 H 4.116674 4.719883 0.000000 9 C 3.437758 2.133556 3.458357 0.000000 10 H 4.266539 2.435315 4.154083 1.121613 0.000000 11 H 3.781790 2.521832 4.137506 1.119624 1.808052 12 C 3.910329 3.413327 2.158072 1.526149 2.190384 13 H 4.855344 4.096129 2.491209 2.190117 2.320156 14 H 4.402804 4.118330 2.474755 2.178633 2.934728 15 C 4.613503 3.206910 4.417553 3.087264 2.541782 16 C 3.402396 2.774172 3.661440 3.013051 3.014616 17 C 3.927697 3.824277 2.566518 3.319134 3.484228 18 C 5.195210 4.622225 3.052952 3.657030 3.494385 19 O 5.534589 4.329854 4.166661 3.540866 2.966832 20 H 2.966820 2.729302 4.265641 3.622452 3.750523 21 H 3.952248 4.448600 2.617939 4.156372 4.480495 22 O 5.249638 3.372934 5.569035 3.581207 2.770256 23 O 6.233581 5.773618 3.303591 4.530674 4.375239 11 12 13 14 15 11 H 0.000000 12 C 2.178744 0.000000 13 H 2.921020 1.120239 0.000000 14 H 2.288418 1.120315 1.805045 0.000000 15 C 4.128706 3.493843 3.262376 4.592194 0.000000 16 C 4.076126 3.263931 3.408671 4.353298 1.500733 17 C 4.402492 2.855317 2.813536 3.881542 2.280436 18 C 4.727738 3.029423 2.437399 4.011113 2.254738 19 O 4.581400 3.429344 2.778661 4.459251 1.403385 20 H 4.568364 4.039955 4.369947 5.060493 2.361902 21 H 5.178346 3.580019 3.668622 4.480539 3.242477 22 O 4.443949 4.341245 4.115392 5.369334 1.252149 23 O 5.512287 3.600186 2.782218 4.369558 3.407659 16 17 18 19 20 16 C 0.000000 17 C 1.463315 0.000000 18 C 2.384002 1.432214 0.000000 19 O 2.413097 2.309447 1.402524 0.000000 20 H 1.083916 2.260877 3.387877 3.438388 0.000000 21 H 2.142681 1.093465 2.258562 3.303117 2.511789 22 O 2.522643 3.523990 3.408112 2.241310 3.085737 23 O 3.622245 2.484418 1.249759 2.241545 4.596798 21 22 23 21 H 0.000000 22 O 4.454833 0.000000 23 O 3.015650 4.456802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539535 -0.879633 -0.524177 2 6 0 -1.244823 -1.291579 -0.027609 3 6 0 -1.476851 1.183931 0.005498 4 6 0 -2.693675 0.585428 -0.494133 5 1 0 -2.757079 -1.286668 -1.536796 6 1 0 -2.996170 0.961173 -1.497401 7 1 0 -1.561559 2.297147 -0.016180 8 1 0 -1.137545 -2.403645 -0.024134 9 6 0 -1.149108 0.750408 1.394332 10 1 0 -0.196832 1.252454 1.709189 11 1 0 -1.940806 1.034191 2.133414 12 6 0 -0.978013 -0.765959 1.372221 13 1 0 0.054591 -1.054008 1.697324 14 1 0 -1.697886 -1.240831 2.087333 15 6 0 1.436433 1.180218 -0.237059 16 6 0 0.383999 0.712470 -1.199241 17 6 0 0.517804 -0.738025 -1.059771 18 6 0 1.602900 -1.067766 -0.185086 19 8 0 2.163669 0.115592 0.317186 20 1 0 -0.089668 1.206873 -2.039526 21 1 0 0.223291 -1.284080 -1.960188 22 8 0 1.808392 2.320096 0.123776 23 8 0 2.146048 -2.123133 0.206177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580606 0.7915119 0.6222943 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.4973734964 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) = 0.706411490512E-01 A.U. after 16 cycles Convg = 0.3446D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.103623392 0.014016530 -0.012213609 2 6 -0.074812899 -0.032110015 0.011986287 3 6 -0.019251472 -0.043751095 0.077378224 4 6 0.015741067 0.064851268 -0.097149000 5 1 -0.028051742 -0.010141250 0.008491738 6 1 -0.011511810 -0.019348240 0.021881686 7 1 0.013243742 0.013264983 -0.012150298 8 1 0.014335514 0.009162191 -0.005342571 9 6 0.003763803 0.010802225 -0.027532650 10 1 -0.000634551 -0.003060526 -0.001885232 11 1 0.001961632 0.002246211 0.003602137 12 6 0.011243052 0.007606173 -0.004293992 13 1 -0.000027049 -0.001031279 -0.000490623 14 1 -0.001229847 0.001331843 -0.000191717 15 6 0.065923117 -0.031686693 0.031209202 16 6 -0.052087796 -0.026660413 -0.042293583 17 6 0.010372331 0.030722549 0.093196696 18 6 -0.029324114 -0.014924700 -0.077105210 19 8 0.002208563 -0.002058128 0.006230437 20 1 0.007583770 -0.004792816 -0.000986837 21 1 -0.011657032 0.002048576 -0.009873412 22 8 -0.048095846 0.033916371 -0.011109324 23 8 0.026684175 -0.000403764 0.048641653 ------------------------------------------------------------------- Cartesian Forces: Max 0.103623392 RMS 0.033889910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059870366 RMS 0.011731318 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11885 -0.01522 0.00252 0.00389 0.00763 Eigenvalues --- 0.00858 0.01154 0.01340 0.01745 0.01902 Eigenvalues --- 0.01975 0.02273 0.02666 0.02807 0.02965 Eigenvalues --- 0.03102 0.03182 0.03364 0.03464 0.03683 Eigenvalues --- 0.03751 0.03860 0.03993 0.04142 0.04438 Eigenvalues --- 0.04691 0.05596 0.06007 0.06467 0.07082 Eigenvalues --- 0.07334 0.07451 0.08637 0.09658 0.10980 Eigenvalues --- 0.11518 0.12686 0.12987 0.15661 0.16152 Eigenvalues --- 0.18073 0.19687 0.22979 0.26590 0.29329 Eigenvalues --- 0.30079 0.31605 0.31975 0.32219 0.32332 Eigenvalues --- 0.32363 0.32888 0.33588 0.35592 0.37249 Eigenvalues --- 0.37383 0.38172 0.38682 0.40377 0.47663 Eigenvalues --- 0.48989 0.60153 0.75188 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R20 1 0.61096 0.54670 0.22160 -0.21702 -0.21110 R1 A9 D83 A15 D75 1 -0.20507 -0.09532 0.09095 -0.08769 -0.08459 RFO step: Lambda0=1.663115471D-03 Lambda=-9.55127312D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04153159 RMS(Int)= 0.00158275 Iteration 2 RMS(Cart)= 0.00180562 RMS(Int)= 0.00090205 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00090205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73362 -0.03181 0.00000 -0.06786 -0.06645 2.66716 R2 2.78442 -0.03321 0.00000 -0.04242 -0.04114 2.74328 R3 2.10295 -0.00474 0.00000 -0.00534 -0.00534 2.09761 R4 2.11127 -0.00371 0.00000 -0.00869 -0.00869 2.10258 R5 2.87026 -0.00564 0.00000 -0.01608 -0.01569 2.85457 R6 3.99919 -0.02026 0.00000 0.11754 0.11780 4.11699 R7 2.73096 -0.03204 0.00000 -0.05732 -0.05776 2.67320 R8 2.11015 -0.00208 0.00000 -0.00240 -0.00240 2.10776 R9 2.81830 0.00496 0.00000 0.00779 0.00720 2.82550 R10 4.28282 -0.02249 0.00000 -0.14714 -0.14784 4.13498 R11 2.10366 -0.00502 0.00000 -0.00570 -0.00570 2.09796 R12 2.11954 0.00175 0.00000 0.00052 0.00052 2.12006 R13 2.11578 -0.00033 0.00000 0.00052 0.00052 2.11630 R14 2.88400 0.00119 0.00000 0.00147 0.00120 2.88520 R15 2.11694 0.00063 0.00000 0.00114 0.00114 2.11809 R16 2.11709 0.00044 0.00000 0.00186 0.00186 2.11894 R17 2.83597 -0.00744 0.00000 0.00267 0.00261 2.83859 R18 2.65201 -0.00068 0.00000 -0.00109 -0.00116 2.65086 R19 2.36622 -0.05987 0.00000 -0.01222 -0.01222 2.35399 R20 2.76526 -0.02284 0.00000 -0.05267 -0.05374 2.71152 R21 2.04830 -0.00101 0.00000 0.00507 0.00507 2.05337 R22 2.70649 0.03014 0.00000 0.02088 0.02098 2.72747 R23 2.06635 0.00421 0.00000 -0.00006 -0.00006 2.06629 R24 2.65039 0.00615 0.00000 0.01091 0.01094 2.66133 R25 2.36170 -0.05548 0.00000 -0.00738 -0.00738 2.35432 A1 1.94957 0.00720 0.00000 0.01377 0.01529 1.96486 A2 1.96402 0.01214 0.00000 0.04388 0.04191 2.00592 A3 1.94098 0.00132 0.00000 0.01387 0.01159 1.95256 A4 1.95031 0.00984 0.00000 0.05431 0.05165 2.00196 A5 1.95524 0.01413 0.00000 0.04382 0.04006 1.99529 A6 2.09849 -0.02723 0.00000 -0.09859 -0.09788 2.00062 A7 1.90152 -0.00139 0.00000 0.02627 0.02376 1.92527 A8 1.75372 0.00336 0.00000 -0.00232 -0.00126 1.75246 A9 1.78510 0.00047 0.00000 -0.02573 -0.02544 1.75966 A10 1.92014 0.01183 0.00000 0.03189 0.03145 1.95159 A11 1.96774 0.01093 0.00000 0.02233 0.02026 1.98801 A12 2.00580 -0.02276 0.00000 -0.06484 -0.06411 1.94169 A13 1.90132 0.00364 0.00000 0.00699 0.00670 1.90802 A14 1.83315 -0.00138 0.00000 -0.01263 -0.01304 1.82010 A15 1.82773 -0.00285 0.00000 0.01517 0.01633 1.84406 A16 1.90789 0.01338 0.00000 0.04216 0.04083 1.94872 A17 1.92374 0.00199 0.00000 0.02683 0.02425 1.94799 A18 1.98296 0.00981 0.00000 0.03197 0.02993 2.01289 A19 1.89429 0.00216 0.00000 0.00602 0.00665 1.90094 A20 1.96671 -0.00309 0.00000 -0.01822 -0.01845 1.94827 A21 1.87545 -0.00009 0.00000 0.01609 0.01528 1.89074 A22 1.87716 -0.00016 0.00000 0.00022 0.00010 1.87726 A23 1.93224 0.00336 0.00000 0.00029 0.00047 1.93271 A24 1.91843 -0.00200 0.00000 -0.00437 -0.00414 1.91430 A25 1.91506 -0.00124 0.00000 0.00529 0.00545 1.92051 A26 1.91814 0.00244 0.00000 0.00280 0.00224 1.92038 A27 1.90575 -0.00228 0.00000 -0.00737 -0.00691 1.89884 A28 1.93330 0.00165 0.00000 -0.00077 -0.00026 1.93305 A29 1.91758 -0.00030 0.00000 -0.00062 -0.00123 1.91634 A30 1.87346 -0.00030 0.00000 0.00040 0.00043 1.87389 A31 1.96077 -0.00477 0.00000 -0.02232 -0.02254 1.93823 A32 2.31422 0.00346 0.00000 0.00910 0.00919 2.32341 A33 2.00738 0.00136 0.00000 0.01350 0.01362 2.02101 A34 1.74178 -0.00332 0.00000 -0.02479 -0.02603 1.71575 A35 1.80351 0.00033 0.00000 0.03232 0.03181 1.83532 A36 1.52918 0.00013 0.00000 0.02818 0.02879 1.55798 A37 1.75556 0.01741 0.00000 0.03233 0.03299 1.78856 A38 2.29338 -0.01253 0.00000 -0.04598 -0.04589 2.24749 A39 2.17241 -0.00433 0.00000 -0.00171 -0.00325 2.16916 A40 1.80247 0.00792 0.00000 -0.00075 -0.00152 1.80095 A41 1.84724 -0.00521 0.00000 -0.01830 -0.01722 1.83002 A42 1.61748 -0.00078 0.00000 -0.03804 -0.03838 1.57909 A43 1.93446 -0.00942 0.00000 -0.00888 -0.00939 1.92507 A44 1.97349 0.00974 0.00000 0.04820 0.04817 2.02166 A45 2.20432 -0.00016 0.00000 -0.00096 -0.00257 2.20175 A46 1.90433 -0.00534 0.00000 -0.00533 -0.00534 1.89898 A47 2.36726 0.00209 0.00000 0.00223 0.00224 2.36950 A48 2.01154 0.00325 0.00000 0.00314 0.00314 2.01468 A49 1.86653 0.00222 0.00000 0.00622 0.00597 1.87250 D1 3.11464 0.00338 0.00000 0.06249 0.06388 -3.10466 D2 0.97521 -0.01238 0.00000 -0.04374 -0.04543 0.92977 D3 -1.12073 -0.00394 0.00000 0.03215 0.03096 -1.08977 D4 -0.97082 0.02053 0.00000 0.12687 0.12916 -0.84166 D5 -3.11026 0.00477 0.00000 0.02064 0.01984 -3.09042 D6 1.07699 0.01321 0.00000 0.09653 0.09624 1.17323 D7 0.01977 0.00008 0.00000 -0.00659 -0.00770 0.01208 D8 2.21111 0.02336 0.00000 0.08234 0.08251 2.29362 D9 -2.19054 -0.02270 0.00000 -0.08653 -0.08748 -2.27802 D10 0.00079 0.00058 0.00000 0.00240 0.00273 0.00352 D11 -0.95379 0.01864 0.00000 0.06663 0.06809 -0.88570 D12 -3.08371 0.01580 0.00000 0.06233 0.06336 -3.02035 D13 1.14882 0.01609 0.00000 0.06455 0.06561 1.21443 D14 -3.12071 -0.00269 0.00000 -0.05206 -0.05173 3.11075 D15 1.03256 -0.00553 0.00000 -0.05637 -0.05645 0.97610 D16 -1.01810 -0.00524 0.00000 -0.05414 -0.05420 -1.07230 D17 1.31668 -0.00615 0.00000 -0.04722 -0.04687 1.26981 D18 -0.81325 -0.00899 0.00000 -0.05153 -0.05159 -0.86484 D19 -2.86390 -0.00870 0.00000 -0.04930 -0.04934 -2.91324 D20 0.91547 0.00610 0.00000 -0.01659 -0.01524 0.90023 D21 2.94947 -0.00308 0.00000 -0.03424 -0.03311 2.91636 D22 -1.08230 -0.00507 0.00000 -0.05591 -0.05448 -1.13678 D23 3.06133 0.00535 0.00000 -0.00670 -0.00597 3.05536 D24 -1.18786 -0.00382 0.00000 -0.02435 -0.02384 -1.21170 D25 1.06356 -0.00581 0.00000 -0.04602 -0.04521 1.01835 D26 -1.26318 0.00506 0.00000 0.01309 0.01157 -1.25161 D27 0.77082 -0.00411 0.00000 -0.00457 -0.00630 0.76452 D28 3.02224 -0.00610 0.00000 -0.02624 -0.02767 2.99457 D29 3.09101 -0.00287 0.00000 0.02250 0.02289 3.11391 D30 0.93428 -0.02257 0.00000 -0.06710 -0.06802 0.86625 D31 -1.06603 0.01784 0.00000 0.06979 0.07074 -0.99528 D32 3.06042 -0.00187 0.00000 -0.01981 -0.02017 3.04025 D33 1.02679 0.00544 0.00000 0.05870 0.05978 1.08657 D34 -1.12995 -0.01426 0.00000 -0.03090 -0.03113 -1.16108 D35 3.13983 -0.01799 0.00000 -0.05103 -0.05083 3.08900 D36 -1.06631 -0.01866 0.00000 -0.05797 -0.05764 -1.12395 D37 1.04958 -0.02314 0.00000 -0.06382 -0.06404 0.98554 D38 -1.00661 0.00705 0.00000 0.00968 0.00959 -0.99703 D39 1.07044 0.00638 0.00000 0.00274 0.00277 1.07320 D40 -3.09686 0.00190 0.00000 -0.00311 -0.00363 -3.10049 D41 0.94712 0.00566 0.00000 0.00548 0.00544 0.95256 D42 3.02417 0.00499 0.00000 -0.00147 -0.00138 3.02280 D43 -1.14312 0.00052 0.00000 -0.00731 -0.00777 -1.15089 D44 -2.90866 -0.00972 0.00000 -0.05555 -0.05421 -2.96287 D45 -1.10319 0.00777 0.00000 -0.02097 -0.01991 -1.12309 D46 1.07690 0.00336 0.00000 -0.01171 -0.01027 1.06663 D47 1.26203 -0.01006 0.00000 -0.04813 -0.04828 1.21374 D48 3.06750 0.00742 0.00000 -0.01356 -0.01398 3.05352 D49 -1.03559 0.00301 0.00000 -0.00430 -0.00434 -1.03994 D50 -0.74001 -0.01236 0.00000 -0.05703 -0.05704 -0.79705 D51 1.06546 0.00512 0.00000 -0.02245 -0.02273 1.04272 D52 -3.03764 0.00072 0.00000 -0.01319 -0.01310 -3.05073 D53 -0.03264 -0.00006 0.00000 -0.01933 -0.01835 -0.05099 D54 2.08821 0.00325 0.00000 -0.01280 -0.01206 2.07615 D55 -2.12806 0.00371 0.00000 -0.01317 -0.01246 -2.14052 D56 -2.09854 -0.00450 0.00000 -0.03641 -0.03603 -2.13456 D57 0.02231 -0.00118 0.00000 -0.02988 -0.02974 -0.00742 D58 2.08923 -0.00073 0.00000 -0.03025 -0.03014 2.05909 D59 2.11327 -0.00513 0.00000 -0.03411 -0.03384 2.07944 D60 -2.04906 -0.00181 0.00000 -0.02758 -0.02755 -2.07661 D61 0.01785 -0.00135 0.00000 -0.02795 -0.02795 -0.01009 D62 1.91629 0.00268 0.00000 0.01284 0.01162 1.92791 D63 0.07174 -0.00090 0.00000 -0.02236 -0.02237 0.04937 D64 -2.70000 -0.00338 0.00000 0.01685 0.01632 -2.68367 D65 -1.27161 0.00408 0.00000 0.02090 0.02007 -1.25154 D66 -3.11616 0.00050 0.00000 -0.01430 -0.01392 -3.13009 D67 0.39529 -0.00198 0.00000 0.02491 0.02477 0.42006 D68 -0.04745 0.00168 0.00000 0.01501 0.01457 -0.03288 D69 3.13176 0.00045 0.00000 0.00838 0.00764 3.13940 D70 0.10673 -0.00659 0.00000 0.00645 0.00763 0.11436 D71 -1.86452 -0.00074 0.00000 0.03157 0.03191 -1.83262 D72 1.83073 -0.00080 0.00000 -0.02216 -0.02236 1.80837 D73 1.90159 -0.00505 0.00000 -0.00257 -0.00157 1.90002 D74 -0.06967 0.00080 0.00000 0.02254 0.02271 -0.04696 D75 -2.65760 0.00074 0.00000 -0.03118 -0.03156 -2.68916 D76 -1.57514 -0.00563 0.00000 -0.05150 -0.05069 -1.62583 D77 2.73679 0.00022 0.00000 -0.02638 -0.02641 2.71037 D78 0.14886 0.00016 0.00000 -0.08011 -0.08068 0.06817 D79 -1.89514 -0.00272 0.00000 -0.00258 -0.00242 -1.89756 D80 1.25843 -0.00277 0.00000 -0.00769 -0.00741 1.25102 D81 0.04752 -0.00049 0.00000 -0.01698 -0.01700 0.03051 D82 -3.08210 -0.00054 0.00000 -0.02209 -0.02199 -3.10409 D83 2.54533 0.00278 0.00000 0.06418 0.06367 2.60900 D84 -0.58429 0.00273 0.00000 0.05907 0.05868 -0.52561 D85 0.00038 -0.00061 0.00000 0.00178 0.00183 0.00221 D86 3.13272 -0.00057 0.00000 0.00573 0.00569 3.13841 Item Value Threshold Converged? Maximum Force 0.059870 0.000450 NO RMS Force 0.011731 0.000300 NO Maximum Displacement 0.176964 0.001800 NO RMS Displacement 0.042339 0.001200 NO Predicted change in Energy=-4.198470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771463 2.018772 2.538105 2 6 0 -2.594158 1.685428 1.178141 3 6 0 -0.742065 0.795171 2.629212 4 6 0 -1.710342 1.499979 3.382056 5 1 0 -2.968152 3.093388 2.734652 6 1 0 -1.308098 2.281610 4.060128 7 1 0 0.089252 0.419649 3.271054 8 1 0 -3.368682 2.097178 0.493645 9 6 0 -1.302328 -0.338742 1.831751 10 1 0 -0.477492 -0.801459 1.228285 11 1 0 -1.726946 -1.137507 2.491937 12 6 0 -2.396841 0.210253 0.919769 13 1 0 -2.138436 0.040403 -0.157575 14 1 0 -3.362003 -0.323976 1.120684 15 6 0 0.975785 1.052362 0.398360 16 6 0 0.243980 2.105480 1.180509 17 6 0 -0.791004 2.504457 0.270291 18 6 0 -0.654911 1.800493 -0.982334 19 8 0 0.435285 0.913901 -0.888674 20 1 0 0.606216 2.717732 2.001864 21 1 0 -1.175292 3.519731 0.401192 22 8 0 1.957939 0.330187 0.654397 23 8 0 -1.249872 1.803150 -2.076942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411403 0.000000 3 C 2.371488 2.515634 0.000000 4 C 1.451681 2.381757 1.414598 0.000000 5 H 1.110007 2.131889 3.201309 2.130767 0.000000 6 H 2.127693 3.211734 2.139489 1.110193 2.274126 7 H 3.358288 3.630864 1.115377 2.101897 4.096867 8 H 2.131346 1.112637 3.626980 3.383734 2.484949 9 C 2.866211 2.488633 1.495192 2.439430 3.920423 10 H 3.864147 3.266098 2.140519 3.384562 4.862341 11 H 3.324942 3.232194 2.173495 2.783688 4.415877 12 C 2.455625 1.510573 2.450022 2.863133 3.454369 13 H 3.403139 2.167470 3.207134 3.852611 4.286505 14 H 2.801123 2.151882 3.223698 3.341947 3.799788 15 C 4.422028 3.708547 2.827341 4.039564 5.017837 16 C 3.308094 2.869055 2.188135 3.005464 3.702582 17 C 3.049769 2.178615 2.913513 3.396651 3.340642 18 C 4.113505 2.905438 3.749871 4.500238 4.564936 19 O 4.821493 3.747600 3.711573 4.815219 5.427895 20 H 3.490676 3.462162 2.430569 2.958765 3.667997 21 H 3.060562 2.445710 3.546122 3.640223 2.973407 22 O 5.363480 4.778344 3.377296 4.718561 6.019062 23 O 4.864194 3.523709 4.839604 5.486766 5.269595 6 7 8 9 10 6 H 0.000000 7 H 2.458073 0.000000 8 H 4.123084 4.741879 0.000000 9 C 3.439759 2.140852 3.463244 0.000000 10 H 4.267851 2.446468 4.159420 1.121888 0.000000 11 H 3.784840 2.516015 4.141456 1.119897 1.808557 12 C 3.916342 3.428271 2.164843 1.526782 2.191493 13 H 4.847833 4.106326 2.483529 2.190946 2.321223 14 H 4.432600 4.133792 2.501042 2.179013 2.925743 15 C 4.487284 3.072236 4.469353 3.029782 2.497487 16 C 3.276000 2.690045 3.677387 2.964693 2.995513 17 C 3.831437 3.758437 2.619196 3.283808 3.456172 18 C 5.107303 4.533411 3.103400 3.593682 3.418840 19 O 5.422237 4.203256 4.216766 3.462532 2.873524 20 H 2.844512 2.675683 4.296467 3.607425 3.762653 21 H 3.865022 4.409726 2.615944 4.117093 4.454626 22 O 5.106275 3.216658 5.614356 3.530294 2.746142 23 O 6.155967 5.684046 3.344208 4.457390 4.278444 11 12 13 14 15 11 H 0.000000 12 C 2.176448 0.000000 13 H 2.928601 1.120844 0.000000 14 H 2.283764 1.121297 1.806608 0.000000 15 C 4.059968 3.515056 3.321370 4.607870 0.000000 16 C 4.015141 3.260951 3.425042 4.348443 1.502116 17 C 4.367562 2.874701 2.840811 3.915768 2.290529 18 C 4.674576 3.030046 2.445198 4.032915 2.263888 19 O 4.506889 3.433151 2.814524 4.470935 1.402772 20 H 4.532845 4.059154 4.400498 5.076932 2.341210 21 H 5.134725 3.565634 3.653162 4.480341 3.273386 22 O 4.371391 4.364506 4.186116 5.380255 1.245680 23 O 5.454329 3.582336 2.753324 4.382987 3.412382 16 17 18 19 20 16 C 0.000000 17 C 1.434876 0.000000 18 C 2.361972 1.443314 0.000000 19 O 2.395407 2.318804 1.408313 0.000000 20 H 1.086597 2.235186 3.367077 3.411486 0.000000 21 H 2.149831 1.093432 2.267315 3.323863 2.525694 22 O 2.523116 3.525858 3.415798 2.245054 3.056664 23 O 3.596384 2.492367 1.245853 2.245550 4.573640 21 22 23 21 H 0.000000 22 O 4.478219 0.000000 23 O 3.015520 4.463170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522729 -0.790472 -0.548986 2 6 0 -1.324427 -1.305551 -0.009704 3 6 0 -1.389196 1.208840 0.035664 4 6 0 -2.569959 0.660095 -0.517298 5 1 0 -2.797041 -1.191465 -1.547021 6 1 0 -2.875085 1.080800 -1.498335 7 1 0 -1.410637 2.324011 0.035269 8 1 0 -1.234889 -2.413839 -0.050206 9 6 0 -1.082367 0.720424 1.415122 10 1 0 -0.106857 1.162669 1.748934 11 1 0 -1.866134 1.038027 2.149294 12 6 0 -1.000309 -0.803692 1.377710 13 1 0 0.019209 -1.154226 1.684306 14 1 0 -1.736423 -1.241547 2.101400 15 6 0 1.426083 1.172884 -0.222723 16 6 0 0.362698 0.702112 -1.173479 17 6 0 0.478663 -0.725399 -1.086112 18 6 0 1.565935 -1.086634 -0.208328 19 8 0 2.138784 0.089721 0.312613 20 1 0 -0.081501 1.229874 -2.013032 21 1 0 0.145447 -1.285131 -1.964326 22 8 0 1.804246 2.302990 0.140006 23 8 0 2.091666 -2.150813 0.170196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2494041 0.8147085 0.6366198 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 466.3222738418 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) = 0.330163452758E-01 A.U. after 16 cycles Convg = 0.2332D-08 -V/T = 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.078655569 0.021794432 -0.006105722 2 6 -0.064510073 -0.030794146 -0.001156550 3 6 -0.006024605 -0.050279609 0.060871058 4 6 0.008030566 0.059648942 -0.065338949 5 1 -0.025102805 -0.008641535 0.008179578 6 1 -0.009136101 -0.016627948 0.020367974 7 1 0.012057976 0.011413872 -0.011208524 8 1 0.012382414 0.008524366 -0.005390979 9 6 0.002486750 0.009502683 -0.023776424 10 1 -0.000896702 -0.002399779 -0.001382106 11 1 0.001859716 0.001533548 0.002993459 12 6 0.010820496 0.005213747 -0.003574703 13 1 -0.000029855 -0.000930330 -0.000282094 14 1 -0.000971079 0.000871832 -0.000367730 15 6 0.051525153 -0.024264235 0.025387692 16 6 -0.031071054 -0.020939082 -0.028125431 17 6 0.003319745 0.026508129 0.064580081 18 6 -0.024509243 -0.012765204 -0.063187903 19 8 0.000428669 -0.001381609 0.003417182 20 1 0.006692339 -0.004177731 0.000045670 21 1 -0.009952961 0.000320264 -0.009031710 22 8 -0.040095815 0.027875594 -0.010971632 23 8 0.024040899 -0.000006202 0.044057767 ------------------------------------------------------------------- Cartesian Forces: Max 0.078655569 RMS 0.026925496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050189986 RMS 0.008944450 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11705 -0.00384 0.00254 0.00399 0.00766 Eigenvalues --- 0.00857 0.01170 0.01422 0.01741 0.01889 Eigenvalues --- 0.01969 0.02271 0.02673 0.02796 0.02964 Eigenvalues --- 0.03093 0.03176 0.03394 0.03591 0.03694 Eigenvalues --- 0.03744 0.03886 0.04042 0.04315 0.04487 Eigenvalues --- 0.04708 0.05605 0.06013 0.06454 0.07081 Eigenvalues --- 0.07335 0.07583 0.08685 0.09656 0.10975 Eigenvalues --- 0.11508 0.12666 0.12984 0.15747 0.16821 Eigenvalues --- 0.18243 0.19776 0.23037 0.27357 0.29373 Eigenvalues --- 0.30177 0.31598 0.31975 0.32220 0.32341 Eigenvalues --- 0.32366 0.32898 0.33586 0.36228 0.37260 Eigenvalues --- 0.37563 0.38176 0.38678 0.40563 0.47719 Eigenvalues --- 0.49807 0.60112 0.75244 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.58716 0.58156 0.23149 -0.20521 -0.20320 R1 A15 D5 A9 D32 1 -0.19203 -0.09132 -0.08835 -0.08773 0.08389 RFO step: Lambda0=3.203848820D-03 Lambda=-6.61623470D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.03271644 RMS(Int)= 0.00161619 Iteration 2 RMS(Cart)= 0.00170354 RMS(Int)= 0.00101167 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00101167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 -0.00841 0.00000 -0.02541 -0.02596 2.64120 R2 2.74328 -0.01606 0.00000 -0.01992 -0.01893 2.72435 R3 2.09761 -0.00247 0.00000 -0.00608 -0.00608 2.09153 R4 2.10258 -0.00215 0.00000 -0.00174 -0.00174 2.10084 R5 2.85457 -0.00201 0.00000 -0.00842 -0.00912 2.84545 R6 4.11699 -0.01394 0.00000 -0.07712 -0.07790 4.03909 R7 2.67320 -0.00702 0.00000 -0.01845 -0.01711 2.65610 R8 2.10776 -0.00131 0.00000 -0.01094 -0.01094 2.09682 R9 2.82550 0.00502 0.00000 -0.00664 -0.00594 2.81957 R10 4.13498 -0.01407 0.00000 0.18896 0.18920 4.32418 R11 2.09796 -0.00258 0.00000 -0.00598 -0.00598 2.09198 R12 2.12006 0.00107 0.00000 0.00139 0.00139 2.12145 R13 2.11630 -0.00003 0.00000 0.00206 0.00206 2.11836 R14 2.88520 0.00286 0.00000 0.00085 0.00085 2.88605 R15 2.11809 0.00041 0.00000 0.00063 0.00063 2.11872 R16 2.11894 0.00035 0.00000 0.00187 0.00187 2.12082 R17 2.83859 -0.00591 0.00000 -0.01865 -0.01831 2.82028 R18 2.65086 -0.00015 0.00000 0.01000 0.01009 2.66095 R19 2.35399 -0.05003 0.00000 -0.02576 -0.02576 2.32823 R20 2.71152 -0.00830 0.00000 -0.04465 -0.04548 2.66604 R21 2.05337 -0.00009 0.00000 -0.00067 -0.00067 2.05271 R22 2.72747 0.02156 0.00000 0.03417 0.03388 2.76135 R23 2.06629 0.00271 0.00000 0.00435 0.00435 2.07064 R24 2.66133 0.00286 0.00000 -0.00209 -0.00242 2.65891 R25 2.35432 -0.05019 0.00000 -0.01407 -0.01407 2.34025 A1 1.96486 0.00547 0.00000 0.02780 0.02626 1.99112 A2 2.00592 0.00888 0.00000 0.03375 0.03232 2.03824 A3 1.95256 0.00207 0.00000 0.02387 0.02137 1.97393 A4 2.00196 0.00676 0.00000 0.01585 0.01548 2.01744 A5 1.99529 0.00993 0.00000 0.02429 0.02283 2.01812 A6 2.00062 -0.02100 0.00000 -0.06470 -0.06403 1.93658 A7 1.92527 -0.00052 0.00000 -0.00022 -0.00009 1.92518 A8 1.75246 0.00272 0.00000 -0.00227 -0.00282 1.74963 A9 1.75966 -0.00032 0.00000 0.02256 0.02342 1.78308 A10 1.95159 0.00914 0.00000 0.05946 0.05632 2.00791 A11 1.98801 0.00794 0.00000 0.03568 0.03045 2.01846 A12 1.94169 -0.01770 0.00000 -0.08153 -0.08118 1.86051 A13 1.90802 0.00354 0.00000 0.03952 0.03644 1.94446 A14 1.82010 -0.00137 0.00000 -0.01008 -0.00837 1.81174 A15 1.84406 -0.00304 0.00000 -0.05286 -0.05251 1.79155 A16 1.94872 0.00777 0.00000 0.02354 0.02441 1.97313 A17 1.94799 0.00258 0.00000 0.02208 0.01966 1.96765 A18 2.01289 0.00783 0.00000 0.03214 0.02939 2.04228 A19 1.90094 0.00147 0.00000 0.00239 0.00191 1.90285 A20 1.94827 -0.00336 0.00000 -0.01771 -0.01751 1.93075 A21 1.89074 0.00183 0.00000 0.01944 0.01980 1.91054 A22 1.87726 0.00011 0.00000 0.00093 0.00097 1.87823 A23 1.93271 0.00151 0.00000 -0.00153 -0.00133 1.93138 A24 1.91430 -0.00154 0.00000 -0.00387 -0.00429 1.91000 A25 1.92051 0.00084 0.00000 0.01671 0.01558 1.93608 A26 1.92038 0.00124 0.00000 0.00390 0.00447 1.92485 A27 1.89884 -0.00205 0.00000 -0.01150 -0.01140 1.88744 A28 1.93305 0.00057 0.00000 -0.00406 -0.00362 1.92943 A29 1.91634 -0.00064 0.00000 -0.00439 -0.00424 1.91211 A30 1.87389 -0.00004 0.00000 -0.00137 -0.00156 1.87233 A31 1.93823 -0.00217 0.00000 -0.01919 -0.01882 1.91941 A32 2.32341 0.00245 0.00000 0.01821 0.01803 2.34143 A33 2.02101 -0.00024 0.00000 0.00113 0.00093 2.02193 A34 1.71575 -0.00259 0.00000 0.00019 0.00082 1.71657 A35 1.83532 0.00057 0.00000 -0.00745 -0.00806 1.82726 A36 1.55798 -0.00008 0.00000 -0.06400 -0.06427 1.49371 A37 1.78856 0.01121 0.00000 0.03726 0.03683 1.82538 A38 2.24749 -0.00920 0.00000 -0.03215 -0.03430 2.21319 A39 2.16916 -0.00156 0.00000 0.02678 0.02589 2.19505 A40 1.80095 0.00643 0.00000 0.03784 0.03626 1.83721 A41 1.83002 -0.00368 0.00000 -0.02838 -0.02847 1.80156 A42 1.57909 -0.00148 0.00000 0.01842 0.01786 1.59695 A43 1.92507 -0.00838 0.00000 -0.02025 -0.01942 1.90565 A44 2.02166 0.00936 0.00000 0.03612 0.03506 2.05672 A45 2.20175 -0.00070 0.00000 -0.02772 -0.02747 2.17428 A46 1.89898 -0.00265 0.00000 -0.00158 -0.00213 1.89685 A47 2.36950 0.00131 0.00000 -0.00731 -0.00704 2.36246 A48 2.01468 0.00134 0.00000 0.00891 0.00919 2.02387 A49 1.87250 0.00206 0.00000 0.00297 0.00266 1.87516 D1 -3.10466 0.00256 0.00000 -0.03099 -0.03131 -3.13598 D2 0.92977 -0.01259 0.00000 -0.06894 -0.06955 0.86022 D3 -1.08977 -0.00422 0.00000 -0.06953 -0.06973 -1.15950 D4 -0.84166 0.01894 0.00000 0.06098 0.06166 -0.78001 D5 -3.09042 0.00378 0.00000 0.02303 0.02342 -3.06699 D6 1.17323 0.01216 0.00000 0.02243 0.02324 1.19647 D7 0.01208 -0.00010 0.00000 0.00817 0.00932 0.02139 D8 2.29362 0.01965 0.00000 0.09199 0.09314 2.38676 D9 -2.27802 -0.01937 0.00000 -0.08585 -0.08562 -2.36364 D10 0.00352 0.00039 0.00000 -0.00203 -0.00180 0.00172 D11 -0.88570 0.01510 0.00000 0.05079 0.05100 -0.83470 D12 -3.02035 0.01301 0.00000 0.04223 0.04205 -2.97831 D13 1.21443 0.01355 0.00000 0.04841 0.04807 1.26250 D14 3.11075 -0.00273 0.00000 0.00718 0.00775 3.11850 D15 0.97610 -0.00482 0.00000 -0.00137 -0.00121 0.97489 D16 -1.07230 -0.00427 0.00000 0.00480 0.00481 -1.06749 D17 1.26981 -0.00545 0.00000 -0.00010 0.00058 1.27039 D18 -0.86484 -0.00754 0.00000 -0.00865 -0.00838 -0.87322 D19 -2.91324 -0.00699 0.00000 -0.00247 -0.00236 -2.91560 D20 0.90023 0.00617 0.00000 0.06316 0.06243 0.96266 D21 2.91636 -0.00190 0.00000 0.04519 0.04398 2.96034 D22 -1.13678 -0.00394 0.00000 0.01606 0.01494 -1.12184 D23 3.05536 0.00524 0.00000 0.04709 0.04767 3.10303 D24 -1.21170 -0.00283 0.00000 0.02912 0.02923 -1.18247 D25 1.01835 -0.00487 0.00000 -0.00001 0.00018 1.01853 D26 -1.25161 0.00539 0.00000 0.05257 0.05344 -1.19817 D27 0.76452 -0.00268 0.00000 0.03460 0.03499 0.79951 D28 2.99457 -0.00473 0.00000 0.00547 0.00595 3.00052 D29 3.11391 -0.00217 0.00000 -0.06078 -0.06200 3.05190 D30 0.86625 -0.01999 0.00000 -0.14253 -0.14451 0.72174 D31 -0.99528 0.01634 0.00000 0.06921 0.07079 -0.92449 D32 3.04025 -0.00149 0.00000 -0.01254 -0.01171 3.02854 D33 1.08657 0.00506 0.00000 -0.03372 -0.03245 1.05412 D34 -1.16108 -0.01276 0.00000 -0.11547 -0.11496 -1.27604 D35 3.08900 -0.01455 0.00000 -0.08019 -0.08106 3.00794 D36 -1.12395 -0.01552 0.00000 -0.08825 -0.08916 -1.21312 D37 0.98554 -0.01832 0.00000 -0.09127 -0.09257 0.89298 D38 -0.99703 0.00641 0.00000 0.05731 0.05778 -0.93925 D39 1.07320 0.00544 0.00000 0.04925 0.04967 1.12288 D40 -3.10049 0.00263 0.00000 0.04623 0.04627 -3.05421 D41 0.95256 0.00491 0.00000 0.03734 0.03727 0.98983 D42 3.02280 0.00394 0.00000 0.02927 0.02916 3.05196 D43 -1.15089 0.00113 0.00000 0.02626 0.02576 -1.12514 D44 -2.96287 -0.00636 0.00000 0.02333 0.02158 -2.94129 D45 -1.12309 0.00482 0.00000 0.06122 0.05903 -1.06407 D46 1.06663 0.00326 0.00000 0.06734 0.06596 1.13259 D47 1.21374 -0.00713 0.00000 0.00130 0.00096 1.21470 D48 3.05352 0.00405 0.00000 0.03919 0.03841 3.09193 D49 -1.03994 0.00249 0.00000 0.04532 0.04534 -0.99460 D50 -0.79705 -0.00925 0.00000 -0.01669 -0.01506 -0.81211 D51 1.04272 0.00194 0.00000 0.02120 0.02239 1.06511 D52 -3.05073 0.00037 0.00000 0.02732 0.02932 -3.02142 D53 -0.05099 0.00040 0.00000 0.02736 0.02679 -0.02420 D54 2.07615 0.00291 0.00000 0.04081 0.04060 2.11676 D55 -2.14052 0.00280 0.00000 0.03388 0.03386 -2.10665 D56 -2.13456 -0.00343 0.00000 0.01327 0.01275 -2.12182 D57 -0.00742 -0.00092 0.00000 0.02673 0.02656 0.01914 D58 2.05909 -0.00103 0.00000 0.01979 0.01982 2.07891 D59 2.07944 -0.00352 0.00000 0.01548 0.01504 2.09447 D60 -2.07661 -0.00102 0.00000 0.02894 0.02885 -2.04776 D61 -0.01009 -0.00112 0.00000 0.02201 0.02211 0.01202 D62 1.92791 0.00146 0.00000 0.01480 0.01455 1.94246 D63 0.04937 -0.00092 0.00000 0.01422 0.01433 0.06370 D64 -2.68367 -0.00287 0.00000 -0.07575 -0.07361 -2.75728 D65 -1.25154 0.00276 0.00000 0.02000 0.01925 -1.23229 D66 -3.13009 0.00038 0.00000 0.01942 0.01903 -3.11105 D67 0.42006 -0.00157 0.00000 -0.07055 -0.06891 0.35115 D68 -0.03288 0.00110 0.00000 -0.00893 -0.00875 -0.04163 D69 3.13940 -0.00004 0.00000 -0.01365 -0.01301 3.12639 D70 0.11436 -0.00454 0.00000 -0.04507 -0.04648 0.06788 D71 -1.83262 -0.00017 0.00000 -0.02327 -0.02358 -1.85620 D72 1.80837 -0.00015 0.00000 0.00636 0.00601 1.81438 D73 1.90002 -0.00351 0.00000 -0.03486 -0.03602 1.86400 D74 -0.04696 0.00086 0.00000 -0.01306 -0.01313 -0.06009 D75 -2.68916 0.00088 0.00000 0.01657 0.01646 -2.67270 D76 -1.62583 -0.00425 0.00000 0.03135 0.03201 -1.59382 D77 2.71037 0.00013 0.00000 0.05316 0.05491 2.76528 D78 0.06817 0.00014 0.00000 0.08278 0.08450 0.15267 D79 -1.89756 -0.00254 0.00000 -0.01327 -0.01225 -1.90981 D80 1.25102 -0.00245 0.00000 -0.01658 -0.01597 1.23505 D81 0.03051 -0.00051 0.00000 0.00756 0.00744 0.03795 D82 -3.10409 -0.00042 0.00000 0.00426 0.00372 -3.10038 D83 2.60900 0.00265 0.00000 -0.00290 -0.00224 2.60676 D84 -0.52561 0.00274 0.00000 -0.00620 -0.00596 -0.53156 D85 0.00221 -0.00040 0.00000 0.00123 0.00126 0.00348 D86 3.13841 -0.00046 0.00000 0.00371 0.00411 -3.14067 Item Value Threshold Converged? Maximum Force 0.050190 0.000450 NO RMS Force 0.008944 0.000300 NO Maximum Displacement 0.126601 0.001800 NO RMS Displacement 0.033336 0.001200 NO Predicted change in Energy=-2.771326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722622 2.060823 2.488569 2 6 0 -2.577710 1.675678 1.152857 3 6 0 -0.754991 0.747000 2.696206 4 6 0 -1.710050 1.530259 3.366970 5 1 0 -2.946345 3.128007 2.678434 6 1 0 -1.329283 2.282321 4.084561 7 1 0 0.089331 0.395536 3.324520 8 1 0 -3.342543 2.075553 0.452114 9 6 0 -1.301393 -0.355286 1.852035 10 1 0 -0.463462 -0.815015 1.263139 11 1 0 -1.746811 -1.159858 2.493030 12 6 0 -2.373571 0.202387 0.918290 13 1 0 -2.099874 0.013510 -0.152438 14 1 0 -3.347911 -0.320363 1.110452 15 6 0 0.973113 1.065495 0.379355 16 6 0 0.243045 2.111506 1.154078 17 6 0 -0.806266 2.516758 0.302551 18 6 0 -0.684730 1.818335 -0.975207 19 8 0 0.411316 0.938798 -0.905602 20 1 0 0.616012 2.666154 2.010343 21 1 0 -1.197620 3.533368 0.420786 22 8 0 1.943547 0.343876 0.614862 23 8 0 -1.300807 1.832798 -2.049402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397664 0.000000 3 C 2.375041 2.562553 0.000000 4 C 1.441662 2.382494 1.405545 0.000000 5 H 1.106789 2.138349 3.235977 2.134316 0.000000 6 H 2.130175 3.243682 2.148151 1.107031 2.303751 7 H 3.373288 3.669876 1.109587 2.127715 4.135112 8 H 2.128772 1.111715 3.673749 3.385079 2.494220 9 C 2.874483 2.498529 1.492050 2.453020 3.939813 10 H 3.856933 3.268907 2.139757 3.388273 4.869824 11 H 3.365267 3.244492 2.158957 2.828755 4.456349 12 C 2.457926 1.505749 2.465236 2.863483 3.461998 13 H 3.399151 2.166778 3.234423 3.852106 4.293069 14 H 2.821390 2.139903 3.221353 3.346530 3.809341 15 C 4.370117 3.684965 2.907848 4.042426 4.990178 16 C 3.252478 2.854226 2.288256 3.008208 3.678199 17 C 2.942613 2.137393 2.977291 3.343751 3.255516 18 C 4.026109 2.851732 3.825176 4.470880 4.492131 19 O 4.754041 3.703312 3.790789 4.806755 5.376973 20 H 3.426602 3.451982 2.456260 2.922543 3.653771 21 H 2.961376 2.427259 3.624542 3.599309 2.884326 22 O 5.313363 4.743933 3.431707 4.725503 5.993393 23 O 4.760960 3.451033 4.898742 5.440229 5.170860 6 7 8 9 10 6 H 0.000000 7 H 2.479936 0.000000 8 H 4.158201 4.780265 0.000000 9 C 3.455708 2.160107 3.469157 0.000000 10 H 4.278266 2.453632 4.159597 1.122621 0.000000 11 H 3.815219 2.545986 4.144826 1.120986 1.810673 12 C 3.929622 3.448643 2.159856 1.527234 2.191470 13 H 4.867594 4.126476 2.482284 2.188948 2.316928 14 H 4.437809 4.150812 2.484723 2.177016 2.930536 15 C 4.528824 3.147049 4.432877 3.059539 2.526091 16 C 3.330034 2.771101 3.653832 2.992908 3.012569 17 C 3.825194 3.799207 2.578708 3.300710 3.484387 18 C 5.121717 4.594690 3.027768 3.619143 3.463189 19 O 5.453115 4.277002 4.150550 3.494651 2.923103 20 H 2.869474 2.675847 4.295002 3.581983 3.720499 21 H 3.873719 4.464740 2.593627 4.144981 4.489652 22 O 5.148572 3.283753 5.564885 3.542466 2.748997 23 O 6.150478 5.733868 3.238086 4.473134 4.322613 11 12 13 14 15 11 H 0.000000 12 C 2.174477 0.000000 13 H 2.915467 1.121179 0.000000 14 H 2.275917 1.122289 1.806642 0.000000 15 C 4.100951 3.497956 3.291310 4.596341 0.000000 16 C 4.056371 3.247616 3.405561 4.337148 1.492426 17 C 4.381818 2.862148 2.854241 3.893831 2.297445 18 C 4.693220 3.008122 2.436591 4.002066 2.269371 19 O 4.540107 3.409469 2.780196 4.447668 1.408113 20 H 4.522641 4.024963 4.369231 5.043983 2.312953 21 H 5.159668 3.567324 3.678593 4.466613 3.286973 22 O 4.405391 4.330080 4.128820 5.355964 1.232047 23 O 5.457894 3.551937 2.747142 4.337212 3.414429 16 17 18 19 20 16 C 0.000000 17 C 1.410808 0.000000 18 C 2.341061 1.461243 0.000000 19 O 2.376098 2.330687 1.407035 0.000000 20 H 1.086245 2.227497 3.365149 3.395349 0.000000 21 H 2.152887 1.095734 2.270064 3.328629 2.562813 22 O 2.511370 3.518583 3.407373 2.239079 3.017066 23 O 3.566993 2.498811 1.238409 2.244745 4.566202 21 22 23 21 H 0.000000 22 O 4.480787 0.000000 23 O 3.000735 4.454327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436104 -0.843198 -0.579822 2 6 0 -1.268661 -1.320220 0.022666 3 6 0 -1.473666 1.233943 0.052649 4 6 0 -2.567235 0.592254 -0.553897 5 1 0 -2.710626 -1.286723 -1.555989 6 1 0 -2.922739 1.006907 -1.516807 7 1 0 -1.497428 2.342501 0.011185 8 1 0 -1.139308 -2.424331 0.011793 9 6 0 -1.114729 0.747507 1.416745 10 1 0 -0.152819 1.230249 1.736072 11 1 0 -1.902730 1.037539 2.159405 12 6 0 -0.972957 -0.772961 1.393923 13 1 0 0.055574 -1.077234 1.720395 14 1 0 -1.700557 -1.228976 2.116544 15 6 0 1.418936 1.187023 -0.241010 16 6 0 0.374020 0.680968 -1.178770 17 6 0 0.460756 -0.723894 -1.082759 18 6 0 1.564518 -1.077160 -0.192734 19 8 0 2.136724 0.106915 0.307561 20 1 0 -0.100702 1.234209 -1.984060 21 1 0 0.146605 -1.316407 -1.949286 22 8 0 1.784620 2.309443 0.111679 23 8 0 2.080588 -2.134272 0.194360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426067 0.8211068 0.6414213 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 466.6982186030 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) = 0.664179215084E-02 A.U. after 15 cycles Convg = 0.5631D-08 -V/T = 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061549658 0.019410406 -0.003570983 2 6 -0.060505894 -0.027760393 -0.001612414 3 6 -0.018185317 -0.038287281 0.054100068 4 6 0.021478171 0.042584940 -0.053968641 5 1 -0.021860579 -0.006756845 0.006330149 6 1 -0.008314806 -0.013914853 0.016921003 7 1 0.009917072 0.009820785 -0.009185312 8 1 0.011084304 0.008298421 -0.005429282 9 6 0.003413550 0.009651082 -0.019279351 10 1 -0.001048871 -0.001871619 -0.001135361 11 1 0.001726072 0.000844710 0.002415737 12 6 0.010330216 0.002482517 -0.001821520 13 1 -0.000040874 -0.000598772 -0.000181682 14 1 -0.000666685 0.000235142 -0.000538753 15 6 0.028474663 -0.012686849 0.014326915 16 6 -0.017880045 -0.014945868 -0.013658470 17 6 0.006511346 0.025203587 0.038596054 18 6 -0.019960924 -0.009222660 -0.045018877 19 8 -0.000552856 -0.001191379 0.001346953 20 1 0.004634360 -0.003358443 0.000862592 21 1 -0.009460797 -0.001301203 -0.006674468 22 8 -0.019588493 0.013546091 -0.005142370 23 8 0.018946732 -0.000181514 0.032318012 ------------------------------------------------------------------- Cartesian Forces: Max 0.061549658 RMS 0.020676701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037460279 RMS 0.006367197 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11743 -0.00079 0.00258 0.00410 0.00767 Eigenvalues --- 0.00860 0.01166 0.01626 0.01775 0.01903 Eigenvalues --- 0.01972 0.02272 0.02639 0.02811 0.02952 Eigenvalues --- 0.03070 0.03194 0.03372 0.03642 0.03698 Eigenvalues --- 0.03725 0.03919 0.04013 0.04295 0.04558 Eigenvalues --- 0.04708 0.05535 0.05979 0.06443 0.07077 Eigenvalues --- 0.07325 0.07458 0.08594 0.09612 0.10985 Eigenvalues --- 0.11401 0.12693 0.12985 0.15669 0.16914 Eigenvalues --- 0.18389 0.20258 0.23022 0.27316 0.29440 Eigenvalues --- 0.30172 0.31600 0.31973 0.32220 0.32342 Eigenvalues --- 0.32367 0.32886 0.33588 0.36221 0.37268 Eigenvalues --- 0.37583 0.38186 0.38755 0.40573 0.47718 Eigenvalues --- 0.49798 0.60040 0.75228 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R20 1 0.58599 0.58091 0.23519 -0.21158 -0.20377 R1 D5 A15 A9 D32 1 -0.18766 -0.08840 -0.08797 -0.08625 0.08403 RFO step: Lambda0=7.393458455D-04 Lambda=-4.91517687D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.04937114 RMS(Int)= 0.00171992 Iteration 2 RMS(Cart)= 0.00184393 RMS(Int)= 0.00095482 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00095482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64120 -0.00234 0.00000 0.00349 0.00496 2.64616 R2 2.72435 -0.00682 0.00000 -0.02323 -0.02251 2.70183 R3 2.09153 -0.00101 0.00000 -0.00575 -0.00575 2.08577 R4 2.10084 -0.00122 0.00000 -0.01144 -0.01144 2.08940 R5 2.84545 -0.00074 0.00000 -0.01928 -0.01869 2.82677 R6 4.03909 -0.00553 0.00000 0.18868 0.18927 4.22836 R7 2.65610 -0.01170 0.00000 0.02317 0.02229 2.67838 R8 2.09682 -0.00077 0.00000 -0.00548 -0.00548 2.09133 R9 2.81957 0.00389 0.00000 0.00006 -0.00032 2.81925 R10 4.32418 -0.00879 0.00000 -0.10554 -0.10664 4.21754 R11 2.09198 -0.00134 0.00000 -0.00623 -0.00623 2.08575 R12 2.12145 0.00058 0.00000 0.00025 0.00025 2.12169 R13 2.11836 0.00009 0.00000 0.00253 0.00253 2.12089 R14 2.88605 0.00166 0.00000 -0.00100 -0.00067 2.88538 R15 2.11872 0.00026 0.00000 0.00178 0.00178 2.12050 R16 2.12082 0.00038 0.00000 0.00251 0.00251 2.12333 R17 2.82028 -0.00179 0.00000 0.00047 0.00030 2.82057 R18 2.66095 0.00131 0.00000 -0.00343 -0.00370 2.65724 R19 2.32823 -0.02435 0.00000 -0.01199 -0.01199 2.31624 R20 2.66604 0.00049 0.00000 -0.01157 -0.01253 2.65351 R21 2.05271 0.00056 0.00000 0.00435 0.00435 2.05706 R22 2.76135 0.01459 0.00000 0.01341 0.01368 2.77503 R23 2.07064 0.00145 0.00000 -0.00538 -0.00538 2.06525 R24 2.65891 0.00205 0.00000 0.00956 0.00958 2.66849 R25 2.34025 -0.03746 0.00000 -0.04920 -0.04920 2.29105 A1 1.99112 0.00245 0.00000 0.02057 0.02180 2.01292 A2 2.03824 0.00644 0.00000 0.02040 0.01700 2.05523 A3 1.97393 0.00234 0.00000 0.03163 0.02903 2.00296 A4 2.01744 0.00594 0.00000 0.04288 0.03926 2.05669 A5 2.01812 0.00618 0.00000 0.02459 0.02041 2.03854 A6 1.93658 -0.01640 0.00000 -0.08152 -0.08093 1.85565 A7 1.92518 0.00047 0.00000 0.04262 0.04040 1.96559 A8 1.74963 0.00127 0.00000 -0.00986 -0.00858 1.74105 A9 1.78308 0.00012 0.00000 -0.04046 -0.04089 1.74219 A10 2.00791 0.00562 0.00000 0.02021 0.01964 2.02755 A11 2.01846 0.00543 0.00000 0.00157 0.00030 2.01876 A12 1.86051 -0.01274 0.00000 -0.05301 -0.05262 1.80789 A13 1.94446 0.00239 0.00000 0.01705 0.01731 1.96177 A14 1.81174 -0.00144 0.00000 -0.01942 -0.01969 1.79204 A15 1.79155 -0.00249 0.00000 0.02561 0.02591 1.81746 A16 1.97313 0.00723 0.00000 0.02418 0.02292 1.99605 A17 1.96765 0.00211 0.00000 0.03692 0.03495 2.00260 A18 2.04228 0.00419 0.00000 0.01541 0.01363 2.05591 A19 1.90285 0.00091 0.00000 0.00759 0.00805 1.91090 A20 1.93075 -0.00317 0.00000 -0.02379 -0.02412 1.90664 A21 1.91054 0.00289 0.00000 0.02656 0.02618 1.93672 A22 1.87823 0.00018 0.00000 -0.00181 -0.00188 1.87635 A23 1.93138 0.00066 0.00000 -0.00526 -0.00558 1.92580 A24 1.91000 -0.00155 0.00000 -0.00409 -0.00367 1.90633 A25 1.93608 0.00028 0.00000 0.01215 0.01282 1.94890 A26 1.92485 0.00080 0.00000 -0.00218 -0.00289 1.92196 A27 1.88744 -0.00104 0.00000 -0.00330 -0.00300 1.88443 A28 1.92943 0.00087 0.00000 -0.00105 -0.00093 1.92850 A29 1.91211 -0.00082 0.00000 -0.00455 -0.00506 1.90704 A30 1.87233 -0.00017 0.00000 -0.00167 -0.00158 1.87075 A31 1.91941 -0.00135 0.00000 -0.00823 -0.00860 1.91081 A32 2.34143 0.00158 0.00000 0.00317 0.00332 2.34475 A33 2.02193 -0.00021 0.00000 0.00537 0.00554 2.02747 A34 1.71657 -0.00108 0.00000 -0.03371 -0.03427 1.68230 A35 1.82726 0.00087 0.00000 0.02934 0.02805 1.85531 A36 1.49371 -0.00112 0.00000 0.03725 0.03790 1.53161 A37 1.82538 0.00623 0.00000 0.01680 0.01746 1.84284 A38 2.21319 -0.00606 0.00000 -0.03407 -0.03393 2.17926 A39 2.19505 0.00004 0.00000 0.00339 0.00184 2.19688 A40 1.83721 0.00301 0.00000 -0.00721 -0.00777 1.82944 A41 1.80156 -0.00269 0.00000 -0.00494 -0.00384 1.79772 A42 1.59695 -0.00132 0.00000 -0.06788 -0.06744 1.52951 A43 1.90565 -0.00562 0.00000 -0.00878 -0.00965 1.89600 A44 2.05672 0.00737 0.00000 0.05971 0.05910 2.11581 A45 2.17428 -0.00073 0.00000 -0.00264 -0.00516 2.16911 A46 1.89685 -0.00149 0.00000 -0.00180 -0.00151 1.89534 A47 2.36246 0.00084 0.00000 0.00448 0.00433 2.36679 A48 2.02387 0.00065 0.00000 -0.00268 -0.00283 2.02104 A49 1.87516 0.00231 0.00000 0.00435 0.00402 1.87918 D1 -3.13598 0.00258 0.00000 0.08077 0.08148 -3.05450 D2 0.86022 -0.01090 0.00000 -0.05543 -0.05657 0.80366 D3 -1.15950 -0.00335 0.00000 0.03903 0.03797 -1.12153 D4 -0.78001 0.01649 0.00000 0.17831 0.17949 -0.60051 D5 -3.06699 0.00301 0.00000 0.04211 0.04145 -3.02554 D6 1.19647 0.01056 0.00000 0.13656 0.13599 1.33246 D7 0.02139 -0.00018 0.00000 -0.00468 -0.00584 0.01555 D8 2.38676 0.01573 0.00000 0.08154 0.08208 2.46884 D9 -2.36364 -0.01543 0.00000 -0.09369 -0.09553 -2.45918 D10 0.00172 0.00048 0.00000 -0.00747 -0.00761 -0.00588 D11 -0.83470 0.01286 0.00000 0.07427 0.07506 -0.75964 D12 -2.97831 0.01100 0.00000 0.06877 0.06942 -2.90889 D13 1.26250 0.01137 0.00000 0.07391 0.07464 1.33714 D14 3.11850 -0.00232 0.00000 -0.05567 -0.05605 3.06245 D15 0.97489 -0.00418 0.00000 -0.06118 -0.06170 0.91319 D16 -1.06749 -0.00382 0.00000 -0.05604 -0.05647 -1.12396 D17 1.27039 -0.00394 0.00000 -0.04066 -0.04011 1.23028 D18 -0.87322 -0.00580 0.00000 -0.04617 -0.04576 -0.91898 D19 -2.91560 -0.00544 0.00000 -0.04103 -0.04053 -2.95613 D20 0.96266 0.00370 0.00000 -0.05149 -0.04940 0.91326 D21 2.96034 -0.00246 0.00000 -0.06596 -0.06447 2.89588 D22 -1.12184 -0.00418 0.00000 -0.09076 -0.08935 -1.21119 D23 3.10303 0.00381 0.00000 -0.04464 -0.04366 3.05936 D24 -1.18247 -0.00235 0.00000 -0.05911 -0.05873 -1.24121 D25 1.01853 -0.00407 0.00000 -0.08391 -0.08362 0.93491 D26 -1.19817 0.00474 0.00000 -0.01418 -0.01499 -1.21316 D27 0.79951 -0.00142 0.00000 -0.02865 -0.03006 0.76946 D28 3.00052 -0.00314 0.00000 -0.05345 -0.05494 2.94558 D29 3.05190 -0.00147 0.00000 0.02045 0.02052 3.07242 D30 0.72174 -0.01722 0.00000 -0.08008 -0.08048 0.64127 D31 -0.92449 0.01400 0.00000 0.07001 0.07012 -0.85437 D32 3.02854 -0.00175 0.00000 -0.03053 -0.03087 2.99766 D33 1.05412 0.00552 0.00000 0.06780 0.06818 1.12230 D34 -1.27604 -0.01023 0.00000 -0.03273 -0.03282 -1.30886 D35 3.00794 -0.01108 0.00000 -0.03554 -0.03525 2.97270 D36 -1.21312 -0.01217 0.00000 -0.04721 -0.04688 -1.26000 D37 0.89298 -0.01423 0.00000 -0.05019 -0.05020 0.84278 D38 -0.93925 0.00528 0.00000 0.01406 0.01399 -0.92526 D39 1.12288 0.00418 0.00000 0.00240 0.00235 1.12523 D40 -3.05421 0.00212 0.00000 -0.00058 -0.00096 -3.05517 D41 0.98983 0.00331 0.00000 0.01136 0.01174 1.00157 D42 3.05196 0.00221 0.00000 -0.00030 0.00010 3.05206 D43 -1.12514 0.00015 0.00000 -0.00328 -0.00321 -1.12835 D44 -2.94129 -0.00469 0.00000 -0.06866 -0.06740 -3.00869 D45 -1.06407 0.00177 0.00000 -0.05473 -0.05395 -1.11802 D46 1.13259 0.00160 0.00000 -0.03847 -0.03690 1.09569 D47 1.21470 -0.00436 0.00000 -0.05688 -0.05718 1.15752 D48 3.09193 0.00210 0.00000 -0.04295 -0.04373 3.04820 D49 -0.99460 0.00192 0.00000 -0.02669 -0.02668 -1.02128 D50 -0.81211 -0.00549 0.00000 -0.07818 -0.07853 -0.89064 D51 1.06511 0.00097 0.00000 -0.06424 -0.06507 1.00004 D52 -3.02142 0.00080 0.00000 -0.04798 -0.04803 -3.06944 D53 -0.02420 0.00062 0.00000 -0.02599 -0.02505 -0.04925 D54 2.11676 0.00244 0.00000 -0.02110 -0.02048 2.09628 D55 -2.10665 0.00225 0.00000 -0.02656 -0.02605 -2.13270 D56 -2.12182 -0.00278 0.00000 -0.04914 -0.04865 -2.17046 D57 0.01914 -0.00096 0.00000 -0.04425 -0.04407 -0.02493 D58 2.07891 -0.00115 0.00000 -0.04971 -0.04964 2.02927 D59 2.09447 -0.00245 0.00000 -0.04120 -0.04076 2.05371 D60 -2.04776 -0.00062 0.00000 -0.03631 -0.03619 -2.08394 D61 0.01202 -0.00081 0.00000 -0.04177 -0.04176 -0.02974 D62 1.94246 0.00107 0.00000 -0.00569 -0.00745 1.93501 D63 0.06370 -0.00099 0.00000 -0.02999 -0.02993 0.03377 D64 -2.75728 -0.00211 0.00000 0.01059 0.00987 -2.74741 D65 -1.23229 0.00204 0.00000 0.00658 0.00540 -1.22689 D66 -3.11105 -0.00001 0.00000 -0.01772 -0.01708 -3.12813 D67 0.35115 -0.00114 0.00000 0.02286 0.02272 0.37387 D68 -0.04163 0.00073 0.00000 0.01604 0.01565 -0.02598 D69 3.12639 -0.00009 0.00000 0.00624 0.00540 3.13179 D70 0.06788 -0.00401 0.00000 0.04105 0.04241 0.11029 D71 -1.85620 -0.00001 0.00000 0.05375 0.05431 -1.80189 D72 1.81438 -0.00110 0.00000 -0.02180 -0.02258 1.79179 D73 1.86400 -0.00286 0.00000 0.01962 0.02044 1.88443 D74 -0.06009 0.00115 0.00000 0.03232 0.03234 -0.02775 D75 -2.67270 0.00006 0.00000 -0.04323 -0.04455 -2.71725 D76 -1.59382 -0.00324 0.00000 -0.02950 -0.02850 -1.62232 D77 2.76528 0.00076 0.00000 -0.01680 -0.01660 2.74868 D78 0.15267 -0.00033 0.00000 -0.09236 -0.09349 0.05918 D79 -1.90981 -0.00088 0.00000 -0.01100 -0.01064 -1.92045 D80 1.23505 -0.00103 0.00000 -0.00994 -0.00933 1.22572 D81 0.03795 -0.00094 0.00000 -0.02487 -0.02483 0.01312 D82 -3.10038 -0.00108 0.00000 -0.02381 -0.02352 -3.12389 D83 2.60676 0.00309 0.00000 0.08000 0.07884 2.68560 D84 -0.53156 0.00295 0.00000 0.08105 0.08015 -0.45141 D85 0.00348 0.00005 0.00000 0.00485 0.00505 0.00852 D86 -3.14067 0.00016 0.00000 0.00404 0.00404 -3.13663 Item Value Threshold Converged? Maximum Force 0.037460 0.000450 NO RMS Force 0.006367 0.000300 NO Maximum Displacement 0.180353 0.001800 NO RMS Displacement 0.049947 0.001200 NO Predicted change in Energy=-2.305739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700316 2.072692 2.508192 2 6 0 -2.665458 1.664701 1.169110 3 6 0 -0.720215 0.736760 2.647926 4 6 0 -1.647569 1.563139 3.330542 5 1 0 -2.988198 3.116958 2.720051 6 1 0 -1.250954 2.280034 4.070125 7 1 0 0.144657 0.381238 3.239833 8 1 0 -3.409701 2.100245 0.477089 9 6 0 -1.313956 -0.341414 1.804879 10 1 0 -0.509735 -0.813858 1.179902 11 1 0 -1.737564 -1.140020 2.470007 12 6 0 -2.423452 0.210920 0.913082 13 1 0 -2.176773 0.045385 -0.168998 14 1 0 -3.378584 -0.341952 1.124207 15 6 0 1.000221 1.074408 0.439687 16 6 0 0.229160 2.119356 1.175457 17 6 0 -0.791050 2.522648 0.298963 18 6 0 -0.644661 1.785133 -0.962418 19 8 0 0.460935 0.914022 -0.849000 20 1 0 0.606919 2.691558 2.020928 21 1 0 -1.255729 3.508030 0.385532 22 8 0 1.970530 0.376114 0.710301 23 8 0 -1.228135 1.761544 -2.024891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400290 0.000000 3 C 2.392706 2.613799 0.000000 4 C 1.429749 2.391276 1.417340 0.000000 5 H 1.103744 2.149099 3.288509 2.141107 0.000000 6 H 2.140859 3.285627 2.164724 1.103732 2.353966 7 H 3.389718 3.719129 1.106686 2.148765 4.191553 8 H 2.151596 1.105662 3.715502 3.396437 2.498449 9 C 2.871333 2.501051 1.491883 2.462979 3.949805 10 H 3.859426 3.284892 2.145650 3.401475 4.895524 11 H 3.354082 3.227968 2.142185 2.838254 4.443925 12 C 2.467230 1.495860 2.487409 2.876561 3.468303 13 H 3.398738 2.156741 3.245708 3.851028 4.294133 14 H 2.864606 2.130076 3.248425 3.390236 3.829253 15 C 4.355370 3.783874 2.819614 3.950530 5.027878 16 C 3.218725 2.930114 2.231826 2.911337 3.705722 17 C 2.954395 2.237552 2.951617 3.293138 3.323001 18 C 4.043951 2.939649 3.760236 4.414138 4.563606 19 O 4.754656 3.796132 3.695271 4.726067 5.430246 20 H 3.399739 3.533905 2.444514 2.840975 3.687086 21 H 2.941549 2.449325 3.617338 3.550947 2.933320 22 O 5.284656 4.833565 3.335350 4.622264 6.011680 23 O 4.776292 3.503844 4.810757 5.375496 5.239222 6 7 8 9 10 6 H 0.000000 7 H 2.498508 0.000000 8 H 4.195524 4.818837 0.000000 9 C 3.465155 2.169993 3.480929 0.000000 10 H 4.298252 2.469777 4.170820 1.122752 0.000000 11 H 3.807090 2.539609 4.155367 1.122324 1.810612 12 C 3.952582 3.469576 2.175390 1.526877 2.187161 13 H 4.880673 4.137869 2.481933 2.188665 2.310161 14 H 4.481077 4.172781 2.526669 2.173938 2.907936 15 C 4.438626 3.008868 4.527819 3.037056 2.528524 16 C 3.255098 2.699970 3.705320 2.971996 3.024852 17 C 3.806841 3.756315 2.658474 3.277814 3.462292 18 C 5.093035 4.500317 3.133197 3.553602 3.370829 19 O 5.384639 4.135510 4.259983 3.430660 2.836232 20 H 2.796472 2.652733 4.343538 3.596575 3.773882 21 H 3.883841 4.459253 2.574847 4.103188 4.457156 22 O 5.029044 3.119674 5.654546 3.535646 2.790747 23 O 6.117073 5.613120 3.336743 4.370004 4.173666 11 12 13 14 15 11 H 0.000000 12 C 2.172440 0.000000 13 H 2.926164 1.122119 0.000000 14 H 2.267386 1.123619 1.807418 0.000000 15 C 4.064647 3.562477 3.394506 4.652803 0.000000 16 C 4.020869 3.278310 3.449265 4.367663 1.492584 17 C 4.361704 2.895853 2.876813 3.947442 2.307781 18 C 4.640312 3.026507 2.450226 4.043863 2.275228 19 O 4.479765 3.452386 2.859097 4.495878 1.406153 20 H 4.514340 4.069893 4.421193 5.088274 2.295688 21 H 5.116792 3.537346 3.625705 4.458084 3.318848 22 O 4.375521 4.401759 4.252372 5.412943 1.225702 23 O 5.374263 3.530567 2.699899 4.354991 3.392915 16 17 18 19 20 16 C 0.000000 17 C 1.404178 0.000000 18 C 2.333619 1.468482 0.000000 19 O 2.367482 2.339436 1.412104 0.000000 20 H 1.088549 2.224413 3.359823 3.378969 0.000000 21 H 2.181122 1.092885 2.271287 3.346622 2.609713 22 O 2.507514 3.521808 3.409185 2.235988 2.989725 23 O 3.534681 2.484073 1.212373 2.225752 4.538833 21 22 23 21 H 0.000000 22 O 4.508117 0.000000 23 O 2.976762 4.430818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474909 -0.692188 -0.624692 2 6 0 -1.397326 -1.326441 0.005666 3 6 0 -1.349746 1.284505 0.118096 4 6 0 -2.466414 0.736116 -0.561002 5 1 0 -2.828110 -1.110097 -1.583259 6 1 0 -2.808646 1.241548 -1.480589 7 1 0 -1.277510 2.388801 0.126265 8 1 0 -1.316975 -2.425018 -0.090039 9 6 0 -1.044998 0.684944 1.449776 10 1 0 -0.052703 1.064315 1.813092 11 1 0 -1.822984 1.012215 2.189535 12 6 0 -1.034335 -0.839956 1.372840 13 1 0 -0.029884 -1.241378 1.671319 14 1 0 -1.786010 -1.253048 2.098693 15 6 0 1.446630 1.159190 -0.220730 16 6 0 0.382951 0.689767 -1.156697 17 6 0 0.438016 -0.712785 -1.117535 18 6 0 1.526208 -1.114643 -0.217098 19 8 0 2.127669 0.049248 0.309819 20 1 0 -0.052962 1.288994 -1.954096 21 1 0 0.074524 -1.317603 -1.952081 22 8 0 1.839461 2.260574 0.146673 23 8 0 2.000970 -2.167296 0.152186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357534 0.8293265 0.6472178 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 467.1274415459 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) = -0.138834807620E-01 A.U. after 15 cycles Convg = 0.9487D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047306571 0.015243617 -0.020498584 2 6 -0.045423638 -0.018857646 0.016588395 3 6 -0.029976294 -0.021900971 0.052613302 4 6 0.029964126 0.022806884 -0.050835115 5 1 -0.017238321 -0.006104152 0.006347876 6 1 -0.006732395 -0.011715848 0.014014360 7 1 0.008264126 0.008442168 -0.007881646 8 1 0.008550711 0.006762733 -0.004389730 9 6 0.002782316 0.007642071 -0.014780857 10 1 -0.000659385 -0.001139184 -0.000695368 11 1 0.001367933 0.000090154 0.001347737 12 6 0.008892924 0.001611689 -0.001954524 13 1 0.000023510 -0.000819187 -0.000019570 14 1 -0.000550027 0.000133722 -0.000710611 15 6 0.014935557 -0.006461146 0.008281543 16 6 -0.012365451 -0.006309655 -0.011498556 17 6 0.006368496 0.016621706 0.029022204 18 6 0.004854596 -0.006446879 0.004107143 19 8 0.000952112 -0.001603983 0.002030086 20 1 0.002822466 -0.002866913 0.001226810 21 1 -0.006646225 -0.001850789 -0.004755842 22 8 -0.009119121 0.006250968 -0.002647664 23 8 -0.008374585 0.000470641 -0.014911390 ------------------------------------------------------------------- Cartesian Forces: Max 0.052613302 RMS 0.015980567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025769138 RMS 0.004920015 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11962 -0.00642 0.00272 0.00478 0.00774 Eigenvalues --- 0.00859 0.01171 0.01647 0.01757 0.01891 Eigenvalues --- 0.01978 0.02276 0.02621 0.02792 0.02942 Eigenvalues --- 0.03039 0.03179 0.03353 0.03620 0.03661 Eigenvalues --- 0.03710 0.03921 0.03979 0.04191 0.04468 Eigenvalues --- 0.04688 0.05491 0.05952 0.06417 0.07067 Eigenvalues --- 0.07255 0.07350 0.08525 0.09577 0.10949 Eigenvalues --- 0.11285 0.12689 0.12999 0.15646 0.17189 Eigenvalues --- 0.19000 0.20920 0.23264 0.27315 0.29496 Eigenvalues --- 0.30228 0.31612 0.31975 0.32220 0.32342 Eigenvalues --- 0.32367 0.32894 0.33582 0.36289 0.37301 Eigenvalues --- 0.37624 0.38212 0.38858 0.40622 0.47695 Eigenvalues --- 0.50135 0.60431 0.75803 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R20 1 0.60627 0.55436 0.23378 -0.21297 -0.20641 R1 D75 A9 D83 D84 1 -0.19187 -0.09054 -0.08762 0.08671 0.08146 RFO step: Lambda0=1.801818207D-04 Lambda=-4.31142673D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.05387613 RMS(Int)= 0.00192123 Iteration 2 RMS(Cart)= 0.00208166 RMS(Int)= 0.00102733 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00102732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 -0.01433 0.00000 -0.02514 -0.02307 2.62309 R2 2.70183 -0.00244 0.00000 -0.01753 -0.01619 2.68565 R3 2.08577 -0.00006 0.00000 -0.00362 -0.00362 2.08215 R4 2.08940 -0.00034 0.00000 -0.00535 -0.00535 2.08405 R5 2.82677 0.00008 0.00000 -0.00702 -0.00716 2.81961 R6 4.22836 -0.00492 0.00000 0.04238 0.04326 4.27162 R7 2.67838 -0.02577 0.00000 -0.07951 -0.08040 2.59798 R8 2.09133 -0.00047 0.00000 -0.00014 -0.00014 2.09119 R9 2.81925 0.00229 0.00000 0.00637 0.00614 2.82539 R10 4.21754 -0.00471 0.00000 -0.14893 -0.15020 4.06734 R11 2.08575 -0.00064 0.00000 -0.00268 -0.00268 2.08308 R12 2.12169 0.00039 0.00000 -0.00069 -0.00069 2.12100 R13 2.12089 0.00022 0.00000 0.00262 0.00262 2.12351 R14 2.88538 -0.00059 0.00000 -0.00431 -0.00481 2.88057 R15 2.12050 0.00014 0.00000 0.00121 0.00121 2.12170 R16 2.12333 0.00027 0.00000 0.00138 0.00138 2.12471 R17 2.82057 -0.00028 0.00000 0.00366 0.00349 2.82407 R18 2.65724 0.00093 0.00000 0.01236 0.01227 2.66951 R19 2.31624 -0.01136 0.00000 -0.05994 -0.05994 2.25630 R20 2.65351 -0.00268 0.00000 0.00886 0.00781 2.66132 R21 2.05706 0.00043 0.00000 0.00381 0.00381 2.06087 R22 2.77503 0.01095 0.00000 0.00888 0.00904 2.78406 R23 2.06525 0.00078 0.00000 -0.00316 -0.00316 2.06210 R24 2.66849 0.00318 0.00000 -0.01297 -0.01286 2.65563 R25 2.29105 0.01709 0.00000 0.11764 0.11764 2.40869 A1 2.01292 0.00210 0.00000 0.02265 0.02365 2.03657 A2 2.05523 0.00403 0.00000 0.02051 0.01560 2.07083 A3 2.00296 0.00164 0.00000 0.03566 0.03202 2.03498 A4 2.05669 0.00393 0.00000 0.03039 0.02707 2.08376 A5 2.03854 0.00402 0.00000 0.02167 0.01804 2.05658 A6 1.85565 -0.01251 0.00000 -0.09684 -0.09606 1.75959 A7 1.96559 -0.00004 0.00000 0.03222 0.03061 1.99620 A8 1.74105 0.00055 0.00000 0.00249 0.00294 1.74399 A9 1.74219 0.00077 0.00000 -0.02492 -0.02502 1.71717 A10 2.02755 0.00412 0.00000 0.02743 0.02570 2.05325 A11 2.01876 0.00468 0.00000 0.02395 0.02307 2.04183 A12 1.80789 -0.01025 0.00000 -0.07798 -0.07821 1.72968 A13 1.96177 0.00122 0.00000 0.00521 0.00453 1.96631 A14 1.79204 -0.00146 0.00000 -0.02754 -0.02722 1.76482 A15 1.81746 -0.00149 0.00000 0.03183 0.03281 1.85028 A16 1.99605 0.00648 0.00000 0.02683 0.02461 2.02066 A17 2.00260 0.00073 0.00000 0.02608 0.02253 2.02513 A18 2.05591 0.00220 0.00000 0.03030 0.02800 2.08391 A19 1.91090 0.00097 0.00000 0.00864 0.00889 1.91979 A20 1.90664 -0.00206 0.00000 -0.02213 -0.02209 1.88455 A21 1.93672 0.00132 0.00000 0.02013 0.01947 1.95619 A22 1.87635 -0.00008 0.00000 -0.00276 -0.00284 1.87352 A23 1.92580 0.00094 0.00000 -0.00228 -0.00234 1.92345 A24 1.90633 -0.00118 0.00000 -0.00266 -0.00234 1.90400 A25 1.94890 -0.00084 0.00000 0.00318 0.00267 1.95157 A26 1.92196 0.00072 0.00000 -0.00165 -0.00169 1.92027 A27 1.88443 -0.00004 0.00000 0.00301 0.00334 1.88778 A28 1.92850 0.00148 0.00000 0.00314 0.00336 1.93185 A29 1.90704 -0.00095 0.00000 -0.00326 -0.00319 1.90386 A30 1.87075 -0.00042 0.00000 -0.00478 -0.00485 1.86590 A31 1.91081 -0.00101 0.00000 -0.00805 -0.00847 1.90234 A32 2.34475 0.00077 0.00000 0.00687 0.00706 2.35181 A33 2.02747 0.00025 0.00000 0.00135 0.00154 2.02901 A34 1.68230 -0.00086 0.00000 -0.02314 -0.02340 1.65890 A35 1.85531 0.00014 0.00000 0.00883 0.00728 1.86259 A36 1.53161 -0.00075 0.00000 0.05570 0.05709 1.58870 A37 1.84284 0.00441 0.00000 0.01042 0.01086 1.85371 A38 2.17926 -0.00390 0.00000 -0.02295 -0.02306 2.15620 A39 2.19688 -0.00016 0.00000 -0.00710 -0.00870 2.18818 A40 1.82944 0.00177 0.00000 0.00602 0.00522 1.83466 A41 1.79772 -0.00224 0.00000 0.00370 0.00510 1.80282 A42 1.52951 -0.00086 0.00000 -0.05498 -0.05505 1.47446 A43 1.89600 -0.00257 0.00000 -0.01412 -0.01455 1.88144 A44 2.11581 0.00462 0.00000 0.04957 0.04959 2.16540 A45 2.16911 -0.00122 0.00000 -0.01092 -0.01194 2.15717 A46 1.89534 -0.00226 0.00000 0.01136 0.01142 1.90676 A47 2.36679 0.00035 0.00000 -0.01244 -0.01249 2.35431 A48 2.02104 0.00191 0.00000 0.00106 0.00101 2.02206 A49 1.87918 0.00145 0.00000 0.00154 0.00130 1.88048 D1 -3.05450 0.00216 0.00000 0.06670 0.06678 -2.98772 D2 0.80366 -0.00874 0.00000 -0.06245 -0.06350 0.74015 D3 -1.12153 -0.00360 0.00000 0.01995 0.01874 -1.10279 D4 -0.60051 0.01364 0.00000 0.19075 0.19128 -0.40923 D5 -3.02554 0.00274 0.00000 0.06160 0.06100 -2.96454 D6 1.33246 0.00788 0.00000 0.14401 0.14324 1.47570 D7 0.01555 -0.00044 0.00000 -0.01183 -0.01284 0.00271 D8 2.46884 0.01246 0.00000 0.10662 0.10661 2.57545 D9 -2.45918 -0.01251 0.00000 -0.12627 -0.12830 -2.58747 D10 -0.00588 0.00039 0.00000 -0.00782 -0.00885 -0.01473 D11 -0.75964 0.01082 0.00000 0.08837 0.08860 -0.67103 D12 -2.90889 0.00899 0.00000 0.08331 0.08364 -2.82525 D13 1.33714 0.00912 0.00000 0.08821 0.08846 1.42560 D14 3.06245 -0.00100 0.00000 -0.03378 -0.03420 3.02824 D15 0.91319 -0.00283 0.00000 -0.03884 -0.03917 0.87403 D16 -1.12396 -0.00270 0.00000 -0.03394 -0.03434 -1.15831 D17 1.23028 -0.00197 0.00000 -0.03403 -0.03382 1.19646 D18 -0.91898 -0.00380 0.00000 -0.03909 -0.03878 -0.95776 D19 -2.95613 -0.00367 0.00000 -0.03419 -0.03396 -2.99009 D20 0.91326 0.00216 0.00000 -0.05383 -0.05229 0.86097 D21 2.89588 -0.00088 0.00000 -0.06568 -0.06436 2.83152 D22 -1.21119 -0.00260 0.00000 -0.09041 -0.08924 -1.30042 D23 3.05936 0.00185 0.00000 -0.05706 -0.05637 3.00299 D24 -1.24121 -0.00119 0.00000 -0.06891 -0.06844 -1.30965 D25 0.93491 -0.00291 0.00000 -0.09364 -0.09332 0.84159 D26 -1.21316 0.00216 0.00000 -0.02930 -0.03028 -1.24344 D27 0.76946 -0.00088 0.00000 -0.04115 -0.04235 0.72710 D28 2.94558 -0.00260 0.00000 -0.06589 -0.06723 2.87835 D29 3.07242 -0.00164 0.00000 0.00925 0.00873 3.08116 D30 0.64127 -0.01443 0.00000 -0.11124 -0.11266 0.52861 D31 -0.85437 0.01067 0.00000 0.07796 0.07848 -0.77589 D32 2.99766 -0.00212 0.00000 -0.04253 -0.04292 2.95474 D33 1.12230 0.00465 0.00000 0.07867 0.07880 1.20110 D34 -1.30886 -0.00814 0.00000 -0.04182 -0.04259 -1.35145 D35 2.97270 -0.00873 0.00000 -0.04190 -0.04183 2.93087 D36 -1.26000 -0.00946 0.00000 -0.05309 -0.05296 -1.31296 D37 0.84278 -0.01142 0.00000 -0.05808 -0.05822 0.78456 D38 -0.92526 0.00433 0.00000 0.03365 0.03336 -0.89189 D39 1.12523 0.00360 0.00000 0.02246 0.02223 1.14746 D40 -3.05517 0.00163 0.00000 0.01747 0.01697 -3.03820 D41 1.00157 0.00235 0.00000 0.02086 0.02127 1.02284 D42 3.05206 0.00162 0.00000 0.00966 0.01014 3.06220 D43 -1.12835 -0.00035 0.00000 0.00467 0.00488 -1.12347 D44 -3.00869 -0.00292 0.00000 -0.07939 -0.07758 -3.08628 D45 -1.11802 0.00151 0.00000 -0.07440 -0.07264 -1.19066 D46 1.09569 0.00112 0.00000 -0.06168 -0.05958 1.03611 D47 1.15752 -0.00266 0.00000 -0.06623 -0.06700 1.09053 D48 3.04820 0.00177 0.00000 -0.06124 -0.06205 2.98614 D49 -1.02128 0.00137 0.00000 -0.04852 -0.04899 -1.07027 D50 -0.89064 -0.00285 0.00000 -0.07316 -0.07314 -0.96378 D51 1.00004 0.00157 0.00000 -0.06816 -0.06820 0.93183 D52 -3.06944 0.00118 0.00000 -0.05544 -0.05514 -3.12458 D53 -0.04925 0.00095 0.00000 -0.01585 -0.01544 -0.06469 D54 2.09628 0.00235 0.00000 -0.01350 -0.01331 2.08297 D55 -2.13270 0.00214 0.00000 -0.01944 -0.01918 -2.15188 D56 -2.17046 -0.00180 0.00000 -0.03871 -0.03846 -2.20893 D57 -0.02493 -0.00040 0.00000 -0.03636 -0.03634 -0.06127 D58 2.02927 -0.00061 0.00000 -0.04231 -0.04221 1.98706 D59 2.05371 -0.00154 0.00000 -0.03239 -0.03223 2.02148 D60 -2.08394 -0.00014 0.00000 -0.03004 -0.03011 -2.11405 D61 -0.02974 -0.00035 0.00000 -0.03599 -0.03598 -0.06572 D62 1.93501 0.00017 0.00000 -0.02758 -0.02920 1.90580 D63 0.03377 -0.00063 0.00000 -0.03146 -0.03128 0.00249 D64 -2.74741 -0.00186 0.00000 0.02145 0.02104 -2.72638 D65 -1.22689 0.00097 0.00000 -0.01627 -0.01744 -1.24433 D66 -3.12813 0.00016 0.00000 -0.02014 -0.01952 3.13554 D67 0.37387 -0.00107 0.00000 0.03277 0.03280 0.40667 D68 -0.02598 0.00034 0.00000 0.01895 0.01861 -0.00738 D69 3.13179 -0.00030 0.00000 0.00984 0.00919 3.14098 D70 0.11029 -0.00268 0.00000 0.05095 0.05247 0.16276 D71 -1.80189 0.00008 0.00000 0.04971 0.05024 -1.75165 D72 1.79179 -0.00105 0.00000 0.00448 0.00422 1.79602 D73 1.88443 -0.00200 0.00000 0.03231 0.03316 1.91759 D74 -0.02775 0.00075 0.00000 0.03107 0.03093 0.00318 D75 -2.71725 -0.00038 0.00000 -0.01416 -0.01509 -2.73234 D76 -1.62232 -0.00175 0.00000 -0.02551 -0.02415 -1.64646 D77 2.74868 0.00101 0.00000 -0.02675 -0.02638 2.72231 D78 0.05918 -0.00012 0.00000 -0.07199 -0.07239 -0.01321 D79 -1.92045 -0.00065 0.00000 -0.02415 -0.02364 -1.94409 D80 1.22572 -0.00071 0.00000 -0.01627 -0.01565 1.21007 D81 0.01312 -0.00064 0.00000 -0.02104 -0.02102 -0.00790 D82 -3.12389 -0.00070 0.00000 -0.01317 -0.01303 -3.13693 D83 2.68560 0.00238 0.00000 0.04517 0.04438 2.72999 D84 -0.45141 0.00232 0.00000 0.05305 0.05237 -0.39905 D85 0.00852 0.00017 0.00000 0.00060 0.00086 0.00938 D86 -3.13663 0.00021 0.00000 -0.00556 -0.00547 3.14109 Item Value Threshold Converged? Maximum Force 0.025769 0.000450 NO RMS Force 0.004920 0.000300 NO Maximum Displacement 0.203840 0.001800 NO RMS Displacement 0.054463 0.001200 NO Predicted change in Energy=-2.430318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634969 2.093690 2.492634 2 6 0 -2.721480 1.662117 1.176189 3 6 0 -0.702160 0.729441 2.602650 4 6 0 -1.549548 1.590043 3.259423 5 1 0 -2.984274 3.109045 2.739751 6 1 0 -1.143087 2.269119 4.026721 7 1 0 0.186294 0.364604 3.152311 8 1 0 -3.454078 2.132709 0.499373 9 6 0 -1.332856 -0.331157 1.758388 10 1 0 -0.556161 -0.819302 1.111698 11 1 0 -1.743152 -1.121581 2.443674 12 6 0 -2.464435 0.218946 0.897862 13 1 0 -2.241158 0.071549 -0.192554 14 1 0 -3.406315 -0.353819 1.119123 15 6 0 1.024911 1.093778 0.525046 16 6 0 0.200811 2.121087 1.231319 17 6 0 -0.805715 2.508241 0.325587 18 6 0 -0.616119 1.736733 -0.915112 19 8 0 0.500426 0.895552 -0.771560 20 1 0 0.571966 2.726242 2.059186 21 1 0 -1.332260 3.463054 0.368394 22 8 0 1.986685 0.446356 0.810402 23 8 0 -1.212954 1.681196 -2.040000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388081 0.000000 3 C 2.368339 2.642410 0.000000 4 C 1.421184 2.391335 1.374792 0.000000 5 H 1.101829 2.146483 3.299903 2.153106 0.000000 6 H 2.147070 3.314409 2.143129 1.102316 2.398278 7 H 3.374083 3.747499 1.106609 2.127515 4.213628 8 H 2.155354 1.102831 3.737109 3.396998 2.488622 9 C 2.848596 2.498074 1.495133 2.447666 3.940208 10 H 3.835877 3.293965 2.154729 3.377053 4.896754 11 H 3.337020 3.211326 2.129605 2.838280 4.418851 12 C 2.467194 1.492072 2.504500 2.879912 3.466332 13 H 3.384431 2.152689 3.257990 3.834096 4.286842 14 H 2.910637 2.129848 3.269061 3.436142 3.846555 15 C 4.273869 3.844795 2.726162 3.788264 5.003977 16 C 3.103759 2.958628 2.152344 2.731112 3.660081 17 C 2.866028 2.260444 2.891344 3.162874 3.306852 18 C 3.976922 2.968443 3.660149 4.280134 4.566117 19 O 4.682008 3.842138 3.585958 4.575318 5.419593 20 H 3.297338 3.571951 2.430220 2.689301 3.640955 21 H 2.843344 2.413677 3.586303 3.451584 2.911667 22 O 5.186839 4.876340 3.243790 4.450917 5.960095 23 O 4.768339 3.552448 4.766650 5.310884 5.293614 6 7 8 9 10 6 H 0.000000 7 H 2.481738 0.000000 8 H 4.219179 4.839068 0.000000 9 C 3.455833 2.175988 3.486450 0.000000 10 H 4.287212 2.473252 4.181774 1.122386 0.000000 11 H 3.789850 2.536469 4.159083 1.123712 1.809552 12 C 3.967232 3.482832 2.191044 1.524332 2.182932 13 H 4.882351 4.143251 2.489642 2.189374 2.309524 14 H 4.522846 4.190087 2.563044 2.169886 2.887924 15 C 4.282916 2.852630 4.597976 3.018384 2.550260 16 C 3.105197 2.603008 3.727479 2.939972 3.038619 17 C 3.724163 3.683698 2.680495 3.223814 3.428235 18 C 4.998284 4.366982 3.195556 3.455066 3.262647 19 O 5.254647 3.972071 4.334043 3.356542 2.757492 20 H 2.649823 2.630780 4.358249 3.614764 3.839439 21 H 3.852873 4.433576 2.507805 4.040807 4.415133 22 O 4.843825 2.955102 5.704597 3.538722 2.856350 23 O 6.095543 5.536371 3.416858 4.300197 4.076404 11 12 13 14 15 11 H 0.000000 12 C 2.169516 0.000000 13 H 2.936199 1.122757 0.000000 14 H 2.260532 1.124347 1.805277 0.000000 15 C 4.031268 3.616608 3.496729 4.699387 0.000000 16 C 3.970352 3.291332 3.491595 4.375970 1.494432 17 C 4.305890 2.884393 2.875141 3.947685 2.322000 18 C 4.552099 3.001136 2.436325 4.036547 2.276055 19 O 4.409104 3.469173 2.920704 4.516441 1.412644 20 H 4.507033 4.105477 4.475645 5.118322 2.285539 21 H 5.049207 3.476548 3.555708 4.408380 3.345783 22 O 4.363219 4.457783 4.361313 5.460772 1.193981 23 O 5.314132 3.512180 2.657296 4.351112 3.454354 16 17 18 19 20 16 C 0.000000 17 C 1.408309 0.000000 18 C 2.328577 1.473264 0.000000 19 O 2.367114 2.347446 1.405299 0.000000 20 H 1.090566 2.225061 3.352182 3.371894 0.000000 21 H 2.212651 1.091214 2.267251 3.354147 2.650990 22 O 2.484198 3.504841 3.378914 2.216606 2.959522 23 O 3.590790 2.538869 1.274626 2.271971 4.591448 21 22 23 21 H 0.000000 22 O 4.506798 0.000000 23 O 2.998268 4.459519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443119 -0.544895 -0.679912 2 6 0 -1.483131 -1.323331 -0.048067 3 6 0 -1.249508 1.295818 0.212332 4 6 0 -2.317520 0.863568 -0.537712 5 1 0 -2.880563 -0.908340 -1.623616 6 1 0 -2.657356 1.468489 -1.394264 7 1 0 -1.088213 2.387515 0.294582 8 1 0 -1.449225 -2.407643 -0.246445 9 6 0 -0.986645 0.576327 1.496333 10 1 0 0.019492 0.866881 1.900085 11 1 0 -1.756539 0.909009 2.244207 12 6 0 -1.071458 -0.936858 1.333034 13 1 0 -0.090981 -1.419210 1.591078 14 1 0 -1.834586 -1.342027 2.052500 15 6 0 1.443001 1.166391 -0.194608 16 6 0 0.348339 0.739302 -1.117992 17 6 0 0.382453 -0.668360 -1.143611 18 6 0 1.470432 -1.108744 -0.253178 19 8 0 2.100060 0.018504 0.301570 20 1 0 -0.058834 1.375378 -1.904726 21 1 0 -0.011772 -1.274601 -1.960806 22 8 0 1.860026 2.218967 0.184558 23 8 0 1.946353 -2.238814 0.094834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226994 0.8544627 0.6601796 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 468.6061444409 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) = -0.242602029292E-01 A.U. after 16 cycles Convg = 0.2806D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028115365 0.018041721 -0.013390821 2 6 -0.030960834 -0.016414050 0.010348447 3 6 0.000571662 -0.043324577 0.025933305 4 6 -0.000967359 0.039880514 -0.019130886 5 1 -0.011924223 -0.004839844 0.006227384 6 1 -0.005619760 -0.008376620 0.011841892 7 1 0.007341238 0.005479975 -0.006367704 8 1 0.005652346 0.004304926 -0.003649600 9 6 0.002653471 0.003306358 -0.010770013 10 1 -0.000101634 -0.000261990 -0.000466346 11 1 0.001142561 -0.000396200 0.000490763 12 6 0.006209830 0.001310947 -0.002486108 13 1 0.000187079 -0.000892932 -0.000101651 14 1 -0.000672766 0.000514657 -0.000617722 15 6 -0.040117404 0.030479283 -0.007824948 16 6 -0.010815699 0.001099431 -0.014838849 17 6 0.005672734 0.006625850 0.016554659 18 6 -0.042908282 -0.008358026 -0.087134827 19 8 -0.007775079 0.002503170 -0.005131188 20 1 0.002265157 -0.002149414 0.000794615 21 1 -0.002782891 -0.000918377 -0.003416630 22 8 0.047066096 -0.031529022 0.014096334 23 8 0.047768391 0.003914220 0.089039893 ------------------------------------------------------------------- Cartesian Forces: Max 0.089039893 RMS 0.022362360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101117677 RMS 0.009789996 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12127 -0.05951 0.00279 0.00525 0.00771 Eigenvalues --- 0.00861 0.01137 0.01170 0.01701 0.01877 Eigenvalues --- 0.01972 0.02280 0.02596 0.02762 0.02915 Eigenvalues --- 0.03015 0.03163 0.03309 0.03477 0.03610 Eigenvalues --- 0.03696 0.03898 0.03928 0.04063 0.04393 Eigenvalues --- 0.04536 0.05407 0.05886 0.06375 0.07019 Eigenvalues --- 0.07060 0.07329 0.08487 0.09634 0.10900 Eigenvalues --- 0.11175 0.12672 0.12992 0.15601 0.17164 Eigenvalues --- 0.19981 0.23034 0.26931 0.27329 0.29865 Eigenvalues --- 0.30944 0.31828 0.32132 0.32233 0.32350 Eigenvalues --- 0.32439 0.33482 0.34333 0.36310 0.37433 Eigenvalues --- 0.37695 0.38349 0.40421 0.45494 0.47752 Eigenvalues --- 0.52374 0.60485 0.76715 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R20 1 -0.57916 -0.57636 -0.23711 0.21102 0.20444 R1 D5 D75 D72 A15 1 0.18678 0.09544 0.08842 0.08767 0.08627 RFO step: Lambda0=9.528206583D-04 Lambda=-9.85196073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03631970 RMS(Int)= 0.00107036 Iteration 2 RMS(Cart)= 0.00117089 RMS(Int)= 0.00057595 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00057594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62309 -0.00082 0.00000 -0.03762 -0.03697 2.58612 R2 2.68565 -0.00082 0.00000 0.01362 0.01447 2.70012 R3 2.08215 0.00072 0.00000 -0.00122 -0.00122 2.08094 R4 2.08405 0.00032 0.00000 -0.00222 -0.00222 2.08183 R5 2.81961 0.00288 0.00000 -0.00276 -0.00269 2.81692 R6 4.27162 -0.00036 0.00000 0.09573 0.09567 4.36729 R7 2.59798 0.01870 0.00000 -0.00719 -0.00707 2.59092 R8 2.09119 0.00092 0.00000 -0.00127 -0.00127 2.08991 R9 2.82539 0.00213 0.00000 -0.00251 -0.00273 2.82266 R10 4.06734 0.00153 0.00000 0.01723 0.01691 4.08425 R11 2.08308 0.00101 0.00000 -0.00187 -0.00187 2.08121 R12 2.12100 0.00031 0.00000 0.00039 0.00039 2.12139 R13 2.12351 0.00016 0.00000 0.00215 0.00215 2.12566 R14 2.88057 0.00208 0.00000 -0.00067 -0.00087 2.87970 R15 2.12170 0.00025 0.00000 0.00076 0.00076 2.12247 R16 2.12471 0.00018 0.00000 0.00110 0.00110 2.12580 R17 2.82407 0.00127 0.00000 -0.00431 -0.00429 2.81978 R18 2.66951 0.00338 0.00000 -0.01436 -0.01437 2.65514 R19 2.25630 0.05838 0.00000 0.16539 0.16539 2.42169 R20 2.66132 -0.00477 0.00000 -0.03394 -0.03456 2.62676 R21 2.06087 0.00018 0.00000 0.00224 0.00224 2.06311 R22 2.78406 0.00155 0.00000 0.01723 0.01722 2.80129 R23 2.06210 0.00041 0.00000 -0.00218 -0.00218 2.05991 R24 2.65563 -0.00573 0.00000 0.01402 0.01399 2.66962 R25 2.40869 -0.10112 0.00000 -0.17162 -0.17162 2.23707 A1 2.03657 0.00185 0.00000 0.01813 0.01781 2.05438 A2 2.07083 0.00252 0.00000 0.01758 0.01504 2.08588 A3 2.03498 0.00030 0.00000 0.01689 0.01458 2.04955 A4 2.08376 -0.00078 0.00000 0.01046 0.00856 2.09233 A5 2.05658 0.00508 0.00000 0.02363 0.02146 2.07804 A6 1.75959 -0.00531 0.00000 -0.05862 -0.05824 1.70135 A7 1.99620 -0.00004 0.00000 0.01976 0.01855 2.01475 A8 1.74399 0.00075 0.00000 -0.00617 -0.00610 1.73789 A9 1.71717 -0.00289 0.00000 -0.02963 -0.02888 1.68829 A10 2.05325 0.00352 0.00000 0.02766 0.02598 2.07923 A11 2.04183 0.00248 0.00000 0.01983 0.01814 2.05997 A12 1.72968 -0.00737 0.00000 -0.06285 -0.06235 1.66733 A13 1.96631 0.00094 0.00000 0.01090 0.01003 1.97633 A14 1.76482 -0.00012 0.00000 -0.02108 -0.02075 1.74408 A15 1.85028 -0.00248 0.00000 -0.00028 0.00025 1.85052 A16 2.02066 -0.00062 0.00000 0.01149 0.01075 2.03140 A17 2.02513 0.00158 0.00000 0.01572 0.01339 2.03852 A18 2.08391 0.00383 0.00000 0.02638 0.02463 2.10854 A19 1.91979 0.00018 0.00000 0.00402 0.00414 1.92393 A20 1.88455 -0.00041 0.00000 -0.01407 -0.01399 1.87056 A21 1.95619 -0.00007 0.00000 0.01353 0.01308 1.96927 A22 1.87352 -0.00023 0.00000 -0.00227 -0.00233 1.87118 A23 1.92345 0.00104 0.00000 0.00078 0.00094 1.92439 A24 1.90400 -0.00056 0.00000 -0.00304 -0.00300 1.90100 A25 1.95157 0.00231 0.00000 0.01127 0.01111 1.96268 A26 1.92027 0.00019 0.00000 -0.00142 -0.00147 1.91880 A27 1.88778 -0.00156 0.00000 -0.00302 -0.00290 1.88488 A28 1.93185 -0.00089 0.00000 -0.00130 -0.00114 1.93071 A29 1.90386 -0.00031 0.00000 -0.00320 -0.00328 1.90057 A30 1.86590 0.00013 0.00000 -0.00306 -0.00309 1.86280 A31 1.90234 -0.00289 0.00000 -0.00068 -0.00073 1.90161 A32 2.35181 0.00124 0.00000 -0.00129 -0.00127 2.35054 A33 2.02901 0.00166 0.00000 0.00201 0.00203 2.03104 A34 1.65890 -0.00189 0.00000 -0.02022 -0.02009 1.63881 A35 1.86259 0.00072 0.00000 0.00493 0.00431 1.86690 A36 1.58870 0.00012 0.00000 0.02420 0.02440 1.61311 A37 1.85371 0.00304 0.00000 0.01422 0.01434 1.86804 A38 2.15620 -0.00266 0.00000 -0.01983 -0.01973 2.13647 A39 2.18818 -0.00011 0.00000 -0.00099 -0.00121 2.18697 A40 1.83466 0.00287 0.00000 0.00658 0.00610 1.84076 A41 1.80282 -0.00133 0.00000 -0.00162 -0.00132 1.80150 A42 1.47446 -0.00147 0.00000 -0.03896 -0.03868 1.43578 A43 1.88144 -0.00263 0.00000 -0.00481 -0.00484 1.87661 A44 2.16540 0.00394 0.00000 0.03841 0.03830 2.20370 A45 2.15717 -0.00113 0.00000 -0.01755 -0.01824 2.13893 A46 1.90676 0.00302 0.00000 -0.00611 -0.00619 1.90057 A47 2.35431 -0.00069 0.00000 0.00452 0.00456 2.35887 A48 2.02206 -0.00233 0.00000 0.00155 0.00158 2.02364 A49 1.88048 -0.00054 0.00000 -0.00265 -0.00278 1.87770 D1 -2.98772 0.00070 0.00000 0.04169 0.04152 -2.94620 D2 0.74015 -0.00701 0.00000 -0.06224 -0.06272 0.67743 D3 -1.10279 -0.00217 0.00000 -0.00011 -0.00035 -1.10314 D4 -0.40923 0.00927 0.00000 0.14254 0.14269 -0.26654 D5 -2.96454 0.00155 0.00000 0.03861 0.03844 -2.92610 D6 1.47570 0.00640 0.00000 0.10073 0.10081 1.57652 D7 0.00271 -0.00022 0.00000 -0.00838 -0.00873 -0.00602 D8 2.57545 0.00904 0.00000 0.08955 0.08936 2.66481 D9 -2.58747 -0.00932 0.00000 -0.10734 -0.10789 -2.69536 D10 -0.01473 -0.00006 0.00000 -0.00941 -0.00980 -0.02453 D11 -0.67103 0.00509 0.00000 0.06689 0.06742 -0.60361 D12 -2.82525 0.00447 0.00000 0.06168 0.06211 -2.76314 D13 1.42560 0.00510 0.00000 0.06784 0.06825 1.49385 D14 3.02824 -0.00190 0.00000 -0.02880 -0.02898 2.99927 D15 0.87403 -0.00252 0.00000 -0.03401 -0.03429 0.83974 D16 -1.15831 -0.00189 0.00000 -0.02785 -0.02815 -1.18646 D17 1.19646 -0.00126 0.00000 -0.01217 -0.01200 1.18446 D18 -0.95776 -0.00188 0.00000 -0.01738 -0.01731 -0.97506 D19 -2.99009 -0.00125 0.00000 -0.01122 -0.01117 -3.00126 D20 0.86097 0.00481 0.00000 -0.01867 -0.01813 0.84284 D21 2.83152 0.00246 0.00000 -0.02216 -0.02172 2.80980 D22 -1.30042 0.00092 0.00000 -0.04881 -0.04842 -1.34885 D23 3.00299 0.00247 0.00000 -0.02895 -0.02871 2.97428 D24 -1.30965 0.00012 0.00000 -0.03244 -0.03230 -1.34195 D25 0.84159 -0.00142 0.00000 -0.05909 -0.05901 0.78259 D26 -1.24344 0.00184 0.00000 -0.01784 -0.01835 -1.26179 D27 0.72710 -0.00051 0.00000 -0.02133 -0.02193 0.70517 D28 2.87835 -0.00205 0.00000 -0.04798 -0.04864 2.82971 D29 3.08116 -0.00212 0.00000 -0.01203 -0.01248 3.06868 D30 0.52861 -0.01087 0.00000 -0.10958 -0.11067 0.41794 D31 -0.77589 0.00784 0.00000 0.07299 0.07348 -0.70242 D32 2.95474 -0.00092 0.00000 -0.02456 -0.02472 2.93003 D33 1.20110 0.00126 0.00000 0.04129 0.04176 1.24286 D34 -1.35145 -0.00749 0.00000 -0.05626 -0.05644 -1.40788 D35 2.93087 -0.00732 0.00000 -0.05095 -0.05096 2.87991 D36 -1.31296 -0.00773 0.00000 -0.05952 -0.05947 -1.37243 D37 0.78456 -0.00874 0.00000 -0.06428 -0.06452 0.72004 D38 -0.89189 0.00314 0.00000 0.03640 0.03623 -0.85567 D39 1.14746 0.00274 0.00000 0.02783 0.02772 1.17518 D40 -3.03820 0.00172 0.00000 0.02307 0.02267 -3.01553 D41 1.02284 0.00208 0.00000 0.01643 0.01648 1.03933 D42 3.06220 0.00167 0.00000 0.00786 0.00797 3.07017 D43 -1.12347 0.00066 0.00000 0.00310 0.00293 -1.12054 D44 -3.08628 -0.00076 0.00000 -0.04347 -0.04304 -3.12932 D45 -1.19066 0.00195 0.00000 -0.03441 -0.03398 -1.22464 D46 1.03611 0.00206 0.00000 -0.02473 -0.02418 1.01193 D47 1.09053 -0.00208 0.00000 -0.04615 -0.04668 1.04385 D48 2.98614 0.00063 0.00000 -0.03710 -0.03763 2.94852 D49 -1.07027 0.00074 0.00000 -0.02741 -0.02782 -1.09809 D50 -0.96378 -0.00215 0.00000 -0.04908 -0.04905 -1.01283 D51 0.93183 0.00056 0.00000 -0.04003 -0.03999 0.89184 D52 -3.12458 0.00068 0.00000 -0.03034 -0.03019 3.12841 D53 -0.06469 -0.00016 0.00000 -0.00802 -0.00784 -0.07253 D54 2.08297 0.00109 0.00000 -0.00278 -0.00261 2.08036 D55 -2.15188 0.00054 0.00000 -0.00920 -0.00901 -2.16089 D56 -2.20893 -0.00109 0.00000 -0.02323 -0.02321 -2.23214 D57 -0.06127 0.00016 0.00000 -0.01799 -0.01799 -0.07926 D58 1.98706 -0.00039 0.00000 -0.02441 -0.02438 1.96268 D59 2.02148 -0.00109 0.00000 -0.01911 -0.01914 2.00233 D60 -2.11405 0.00016 0.00000 -0.01387 -0.01391 -2.12797 D61 -0.06572 -0.00039 0.00000 -0.02029 -0.02031 -0.08603 D62 1.90580 0.00020 0.00000 -0.01529 -0.01609 1.88972 D63 0.00249 -0.00051 0.00000 -0.01643 -0.01643 -0.01395 D64 -2.72638 -0.00130 0.00000 -0.00247 -0.00269 -2.72907 D65 -1.24433 0.00072 0.00000 -0.00834 -0.00890 -1.25324 D66 3.13554 0.00000 0.00000 -0.00948 -0.00925 3.12629 D67 0.40667 -0.00078 0.00000 0.00449 0.00449 0.41116 D68 -0.00738 0.00047 0.00000 0.00860 0.00837 0.00099 D69 3.14098 0.00006 0.00000 0.00310 0.00268 -3.13952 D70 0.16276 -0.00022 0.00000 0.03188 0.03198 0.19474 D71 -1.75165 0.00108 0.00000 0.03275 0.03276 -1.71889 D72 1.79602 0.00117 0.00000 -0.00012 -0.00070 1.79531 D73 1.91759 -0.00096 0.00000 0.01645 0.01650 1.93410 D74 0.00318 0.00034 0.00000 0.01732 0.01729 0.02047 D75 -2.73234 0.00044 0.00000 -0.01555 -0.01617 -2.74851 D76 -1.64646 -0.00091 0.00000 -0.00348 -0.00322 -1.64968 D77 2.72231 0.00038 0.00000 -0.00261 -0.00244 2.71987 D78 -0.01321 0.00048 0.00000 -0.03548 -0.03590 -0.04911 D79 -1.94409 -0.00173 0.00000 -0.01759 -0.01714 -1.96123 D80 1.21007 -0.00165 0.00000 -0.01342 -0.01289 1.19717 D81 -0.00790 -0.00009 0.00000 -0.01276 -0.01273 -0.02062 D82 -3.13693 -0.00001 0.00000 -0.00859 -0.00848 3.13778 D83 2.72999 0.00127 0.00000 0.03597 0.03528 2.76527 D84 -0.39905 0.00135 0.00000 0.04015 0.03953 -0.35952 D85 0.00938 -0.00023 0.00000 0.00221 0.00226 0.01164 D86 3.14109 -0.00029 0.00000 -0.00104 -0.00103 3.14006 Item Value Threshold Converged? Maximum Force 0.101118 0.000450 NO RMS Force 0.009790 0.000300 NO Maximum Displacement 0.172850 0.001800 NO RMS Displacement 0.036684 0.001200 NO Predicted change in Energy=-4.183706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612718 2.114612 2.477680 2 6 0 -2.773303 1.660410 1.196763 3 6 0 -0.696811 0.707420 2.587293 4 6 0 -1.503577 1.613401 3.226130 5 1 0 -3.006107 3.104931 2.755385 6 1 0 -1.102540 2.266460 4.017082 7 1 0 0.213617 0.342914 3.098516 8 1 0 -3.496338 2.152156 0.526652 9 6 0 -1.346644 -0.329325 1.730567 10 1 0 -0.584505 -0.817752 1.066644 11 1 0 -1.747741 -1.124382 2.417801 12 6 0 -2.493916 0.227346 0.896261 13 1 0 -2.284285 0.099623 -0.199747 14 1 0 -3.425668 -0.362439 1.118639 15 6 0 1.035467 1.117161 0.545867 16 6 0 0.186186 2.136988 1.227943 17 6 0 -0.806403 2.507795 0.328261 18 6 0 -0.610021 1.711086 -0.906296 19 8 0 0.523603 0.884318 -0.741731 20 1 0 0.558539 2.755532 2.046890 21 1 0 -1.373821 3.438433 0.341680 22 8 0 2.078153 0.448037 0.873481 23 8 0 -1.160796 1.632915 -1.951254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368515 0.000000 3 C 2.379687 2.674619 0.000000 4 C 1.428840 2.394314 1.371053 0.000000 5 H 1.101183 2.137788 3.333041 2.168838 0.000000 6 H 2.161818 3.333608 2.153954 1.101327 2.432793 7 H 3.393011 3.778114 1.105934 2.139902 4.255949 8 H 2.142126 1.101655 3.764420 3.398313 2.472924 9 C 2.852008 2.505862 1.493688 2.456730 3.949453 10 H 3.834506 3.308936 2.156650 3.379139 4.909526 11 H 3.353036 3.209015 2.118650 2.865042 4.425441 12 C 2.465112 1.490648 2.513891 2.886210 3.463983 13 H 3.366997 2.150683 3.264520 3.825920 4.276179 14 H 2.940010 2.126876 3.278446 3.469855 3.857151 15 C 4.246889 3.901989 2.708523 3.725159 5.016724 16 C 3.065324 2.997778 2.161292 2.668744 3.668887 17 C 2.835026 2.311072 2.890776 3.111854 3.329595 18 C 3.952838 3.017485 3.635938 4.229058 4.592596 19 O 4.659909 3.902521 3.550086 4.514969 5.442408 20 H 3.263929 3.608764 2.462256 2.635791 3.651130 21 H 2.801761 2.418901 3.599938 3.415791 2.932840 22 O 5.230220 5.011086 3.271828 4.440926 6.037412 23 O 4.685677 3.537082 4.655130 5.188756 5.265402 6 7 8 9 10 6 H 0.000000 7 H 2.505207 0.000000 8 H 4.233962 4.863291 0.000000 9 C 3.467829 2.181194 3.496905 0.000000 10 H 4.299513 2.472377 4.194129 1.122591 0.000000 11 H 3.804181 2.542294 4.167701 1.124848 1.809078 12 C 3.979125 3.491993 2.201444 1.523870 2.183371 13 H 4.886037 4.144544 2.491911 2.188442 2.309670 14 H 4.550715 4.202598 2.584304 2.167462 2.877885 15 C 4.235717 2.791220 4.648531 3.028249 2.576705 16 C 3.075203 2.592006 3.748737 2.947016 3.057854 17 C 3.708550 3.660800 2.720586 3.210541 3.413754 18 C 4.979023 4.311472 3.252493 3.414519 3.207518 19 O 5.215455 3.890592 4.401834 3.329116 2.719406 20 H 2.622982 2.654357 4.372324 3.639523 3.877602 21 H 3.867260 4.438731 2.488735 4.015687 4.389044 22 O 4.827598 2.904880 5.839457 3.614986 2.954537 23 O 6.002151 5.390110 3.444472 4.176210 3.930088 11 12 13 14 15 11 H 0.000000 12 C 2.167724 0.000000 13 H 2.938983 1.123161 0.000000 14 H 2.254732 1.124927 1.803995 0.000000 15 C 4.034216 3.656650 3.551349 4.734872 0.000000 16 C 3.973961 3.307521 3.506050 4.393697 1.492164 17 C 4.294764 2.893229 2.874408 3.965286 2.318124 18 C 4.514854 2.999960 2.428824 4.040760 2.273578 19 O 4.379101 3.495719 2.965423 4.540058 1.405037 20 H 4.528822 4.127124 4.492536 5.143666 2.272617 21 H 5.026865 3.445759 3.502819 4.388663 3.351815 22 O 4.415302 4.577449 4.506004 5.568575 1.281503 23 O 5.199599 3.444006 2.584761 4.305268 3.365292 16 17 18 19 20 16 C 0.000000 17 C 1.390021 0.000000 18 C 2.317394 1.482377 0.000000 19 O 2.358527 2.355733 1.412703 0.000000 20 H 1.091749 2.208647 3.343307 3.358433 0.000000 21 H 2.216494 1.090060 2.263750 3.361176 2.666104 22 O 2.560807 3.586158 3.462539 2.283829 3.001774 23 O 3.489376 2.467225 1.183808 2.204664 4.494612 21 22 23 21 H 0.000000 22 O 4.597978 0.000000 23 O 2.926230 4.458010 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451526 -0.363961 -0.707769 2 6 0 -1.629103 -1.244277 -0.058541 3 6 0 -1.133113 1.364552 0.260186 4 6 0 -2.191006 1.031572 -0.545898 5 1 0 -2.966254 -0.680486 -1.628351 6 1 0 -2.503731 1.693755 -1.368478 7 1 0 -0.847528 2.428138 0.361762 8 1 0 -1.675643 -2.318352 -0.299039 9 6 0 -0.930967 0.577816 1.513696 10 1 0 0.096158 0.763205 1.927043 11 1 0 -1.668767 0.963128 2.270314 12 6 0 -1.159077 -0.916051 1.317459 13 1 0 -0.224045 -1.492975 1.550620 14 1 0 -1.943763 -1.263385 2.044843 15 6 0 1.518103 1.057935 -0.201482 16 6 0 0.394842 0.698189 -1.115494 17 6 0 0.329258 -0.689771 -1.153255 18 6 0 1.382162 -1.211071 -0.249329 19 8 0 2.090748 -0.121352 0.303979 20 1 0 0.043533 1.368087 -1.902727 21 1 0 -0.115583 -1.292932 -1.944800 22 8 0 2.040047 2.159290 0.194551 23 8 0 1.747730 -2.287660 0.080392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177431 0.8592727 0.6637513 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 468.8369669201 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) = -0.307572710083E-01 A.U. after 16 cycles Convg = 0.3429D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023071376 0.017347702 0.000467274 2 6 -0.027279914 -0.018417797 0.002814405 3 6 -0.005024896 -0.037407743 0.027705073 4 6 -0.002570430 0.029315160 -0.015862192 5 1 -0.007397219 -0.003575712 0.005480889 6 1 -0.004143603 -0.006707877 0.008082333 7 1 0.005513860 0.004874530 -0.005138863 8 1 0.003801830 0.002252473 -0.003702355 9 6 0.001812772 0.003066159 -0.007821220 10 1 0.000079262 0.000353151 -0.000450644 11 1 0.000972098 -0.000701429 0.000002589 12 6 0.005020025 0.001565224 -0.003017668 13 1 0.000055863 -0.001077426 0.000257130 14 1 -0.000660569 0.000661293 -0.000574669 15 6 0.083817045 -0.057507586 0.023119973 16 6 0.008204874 0.005973902 -0.011049954 17 6 0.006955478 0.007359231 0.006896962 18 6 0.028865911 0.007474562 0.063845675 19 8 0.013359371 -0.005082839 0.012574177 20 1 0.001028386 -0.003409988 0.002894817 21 1 -0.002570344 -0.001023265 -0.001345625 22 8 -0.092973605 0.059708426 -0.029824906 23 8 -0.039937571 -0.005040153 -0.075353202 ------------------------------------------------------------------- Cartesian Forces: Max 0.092973605 RMS 0.024872405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114448100 RMS 0.011664663 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13393 -0.04708 0.00279 0.00489 0.00661 Eigenvalues --- 0.00811 0.00860 0.01166 0.01694 0.01863 Eigenvalues --- 0.01968 0.02282 0.02581 0.02729 0.02909 Eigenvalues --- 0.03024 0.03133 0.03264 0.03422 0.03579 Eigenvalues --- 0.03688 0.03877 0.03907 0.04026 0.04340 Eigenvalues --- 0.04409 0.05336 0.05821 0.06336 0.06836 Eigenvalues --- 0.07046 0.07320 0.08475 0.09600 0.10825 Eigenvalues --- 0.11124 0.12643 0.12986 0.15495 0.17298 Eigenvalues --- 0.21529 0.23273 0.26986 0.28306 0.30067 Eigenvalues --- 0.31241 0.31910 0.32210 0.32276 0.32349 Eigenvalues --- 0.32455 0.33490 0.35080 0.36385 0.37478 Eigenvalues --- 0.37715 0.38355 0.40533 0.47461 0.50259 Eigenvalues --- 0.60452 0.74748 0.93008 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R1 1 -0.60744 -0.54390 -0.21466 0.20250 0.17866 R7 D75 D83 D84 A9 1 0.17172 0.09504 -0.09017 -0.08693 0.08633 RFO step: Lambda0=2.551705574D-03 Lambda=-7.00119128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.03320520 RMS(Int)= 0.00132953 Iteration 2 RMS(Cart)= 0.00120924 RMS(Int)= 0.00073113 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00073113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58612 0.01062 0.00000 0.06145 0.06198 2.64810 R2 2.70012 -0.00317 0.00000 -0.09127 -0.09092 2.60920 R3 2.08094 0.00081 0.00000 -0.00317 -0.00317 2.07777 R4 2.08183 0.00076 0.00000 -0.00154 -0.00154 2.08028 R5 2.81692 0.00141 0.00000 -0.00963 -0.00977 2.80714 R6 4.36729 0.00543 0.00000 -0.06633 -0.06654 4.30075 R7 2.59092 0.01375 0.00000 0.13169 0.13148 2.72239 R8 2.08991 0.00056 0.00000 -0.00732 -0.00732 2.08260 R9 2.82266 0.00202 0.00000 -0.00749 -0.00748 2.81518 R10 4.08425 0.00947 0.00000 -0.10149 -0.10129 3.98296 R11 2.08121 0.00032 0.00000 -0.00694 -0.00694 2.07427 R12 2.12139 0.00017 0.00000 0.00093 0.00093 2.12232 R13 2.12566 0.00015 0.00000 0.00271 0.00271 2.12836 R14 2.87970 0.00180 0.00000 -0.00276 -0.00291 2.87678 R15 2.12247 -0.00012 0.00000 0.00117 0.00117 2.12364 R16 2.12580 0.00009 0.00000 0.00207 0.00207 2.12788 R17 2.81978 -0.00430 0.00000 -0.00571 -0.00576 2.81402 R18 2.65514 -0.00913 0.00000 -0.00120 -0.00131 2.65383 R19 2.42169 -0.11445 0.00000 -0.12467 -0.12467 2.29702 R20 2.62676 0.00312 0.00000 0.04621 0.04601 2.67277 R21 2.06311 0.00059 0.00000 0.00257 0.00257 2.06568 R22 2.80129 0.00672 0.00000 0.00851 0.00861 2.80990 R23 2.05991 0.00045 0.00000 -0.00084 -0.00084 2.05908 R24 2.66962 0.01007 0.00000 0.00365 0.00362 2.67325 R25 2.23707 0.08543 0.00000 0.06448 0.06448 2.30155 A1 2.05438 0.00007 0.00000 0.02205 0.02091 2.07528 A2 2.08588 0.00273 0.00000 0.00831 0.00407 2.08995 A3 2.04955 -0.00007 0.00000 0.02820 0.02420 2.07376 A4 2.09233 0.00017 0.00000 0.00090 -0.00107 2.09126 A5 2.07804 0.00252 0.00000 0.01897 0.01807 2.09611 A6 1.70135 -0.00305 0.00000 -0.07083 -0.07019 1.63117 A7 2.01475 -0.00027 0.00000 0.01571 0.01519 2.02994 A8 1.73789 -0.00055 0.00000 0.00077 0.00061 1.73851 A9 1.68829 -0.00150 0.00000 -0.00429 -0.00441 1.68389 A10 2.07923 0.00194 0.00000 0.02846 0.02661 2.10584 A11 2.05997 0.00159 0.00000 0.00103 0.00006 2.06003 A12 1.66733 -0.00420 0.00000 -0.08205 -0.08174 1.58559 A13 1.97633 0.00093 0.00000 0.01762 0.01699 1.99332 A14 1.74408 -0.00044 0.00000 -0.01046 -0.01013 1.73395 A15 1.85052 -0.00269 0.00000 0.01652 0.01625 1.86677 A16 2.03140 0.00069 0.00000 0.00980 0.00868 2.04009 A17 2.03852 0.00085 0.00000 0.04213 0.03953 2.07805 A18 2.10854 0.00137 0.00000 0.00289 -0.00056 2.10798 A19 1.92393 -0.00007 0.00000 0.00172 0.00200 1.92594 A20 1.87056 -0.00083 0.00000 -0.01422 -0.01442 1.85614 A21 1.96927 0.00120 0.00000 0.01805 0.01781 1.98707 A22 1.87118 0.00004 0.00000 -0.00221 -0.00227 1.86892 A23 1.92439 0.00025 0.00000 -0.00398 -0.00428 1.92011 A24 1.90100 -0.00068 0.00000 -0.00065 -0.00021 1.90079 A25 1.96268 0.00133 0.00000 0.01217 0.01184 1.97451 A26 1.91880 0.00004 0.00000 -0.00045 -0.00061 1.91820 A27 1.88488 -0.00077 0.00000 -0.00386 -0.00352 1.88135 A28 1.93071 -0.00006 0.00000 -0.00451 -0.00441 1.92630 A29 1.90057 -0.00059 0.00000 0.00018 0.00026 1.90083 A30 1.86280 -0.00006 0.00000 -0.00437 -0.00444 1.85837 A31 1.90161 0.00461 0.00000 0.00096 0.00085 1.90246 A32 2.35054 -0.00167 0.00000 -0.00121 -0.00117 2.34937 A33 2.03104 -0.00295 0.00000 0.00026 0.00030 2.03134 A34 1.63881 -0.00043 0.00000 -0.01225 -0.01252 1.62629 A35 1.86690 -0.00001 0.00000 0.00155 0.00147 1.86837 A36 1.61311 -0.00119 0.00000 0.03411 0.03435 1.64746 A37 1.86804 0.00008 0.00000 0.00027 0.00034 1.86839 A38 2.13647 -0.00104 0.00000 -0.01479 -0.01482 2.12165 A39 2.18697 0.00164 0.00000 0.00112 0.00059 2.18756 A40 1.84076 0.00067 0.00000 0.01137 0.01097 1.85172 A41 1.80150 -0.00055 0.00000 0.00229 0.00279 1.80428 A42 1.43578 -0.00072 0.00000 -0.01932 -0.01953 1.41625 A43 1.87661 -0.00059 0.00000 -0.01166 -0.01181 1.86479 A44 2.20370 0.00200 0.00000 0.03580 0.03608 2.23978 A45 2.13893 -0.00114 0.00000 -0.02078 -0.02089 2.11805 A46 1.90057 -0.00516 0.00000 0.00059 0.00071 1.90128 A47 2.35887 0.00195 0.00000 -0.00132 -0.00138 2.35749 A48 2.02364 0.00321 0.00000 0.00069 0.00063 2.02427 A49 1.87770 0.00106 0.00000 0.00958 0.00947 1.88717 D1 -2.94620 -0.00011 0.00000 0.01951 0.01925 -2.92695 D2 0.67743 -0.00559 0.00000 -0.06661 -0.06690 0.61052 D3 -1.10314 -0.00265 0.00000 -0.02416 -0.02361 -1.12675 D4 -0.26654 0.00622 0.00000 0.16292 0.16263 -0.10391 D5 -2.92610 0.00073 0.00000 0.07680 0.07648 -2.84962 D6 1.57652 0.00368 0.00000 0.11925 0.11977 1.69629 D7 -0.00602 0.00012 0.00000 0.00521 0.00505 -0.00097 D8 2.66481 0.00656 0.00000 0.12042 0.12244 2.78726 D9 -2.69536 -0.00683 0.00000 -0.12990 -0.13162 -2.82698 D10 -0.02453 -0.00038 0.00000 -0.01470 -0.01423 -0.03876 D11 -0.60361 0.00440 0.00000 0.05971 0.05977 -0.54384 D12 -2.76314 0.00350 0.00000 0.05721 0.05747 -2.70566 D13 1.49385 0.00398 0.00000 0.06485 0.06505 1.55890 D14 2.99927 -0.00092 0.00000 -0.01866 -0.01904 2.98022 D15 0.83974 -0.00182 0.00000 -0.02115 -0.02135 0.81840 D16 -1.18646 -0.00134 0.00000 -0.01351 -0.01377 -1.20022 D17 1.18446 0.00056 0.00000 -0.02107 -0.02107 1.16340 D18 -0.97506 -0.00035 0.00000 -0.02356 -0.02337 -0.99843 D19 -3.00126 0.00013 0.00000 -0.01593 -0.01579 -3.01705 D20 0.84284 0.00234 0.00000 0.00247 0.00319 0.84604 D21 2.80980 0.00173 0.00000 -0.00525 -0.00464 2.80516 D22 -1.34885 0.00042 0.00000 -0.03035 -0.02986 -1.37871 D23 2.97428 0.00151 0.00000 -0.01633 -0.01585 2.95843 D24 -1.34195 0.00090 0.00000 -0.02405 -0.02367 -1.36563 D25 0.78259 -0.00040 0.00000 -0.04915 -0.04890 0.73369 D26 -1.26179 0.00074 0.00000 -0.00093 -0.00106 -1.26285 D27 0.70517 0.00012 0.00000 -0.00865 -0.00889 0.69628 D28 2.82971 -0.00118 0.00000 -0.03374 -0.03411 2.79559 D29 3.06868 -0.00166 0.00000 -0.01935 -0.01990 3.04878 D30 0.41794 -0.00822 0.00000 -0.15079 -0.15097 0.26697 D31 -0.70242 0.00613 0.00000 0.06556 0.06552 -0.63689 D32 2.93003 -0.00043 0.00000 -0.06588 -0.06554 2.86448 D33 1.24286 0.00090 0.00000 0.03524 0.03621 1.27907 D34 -1.40788 -0.00566 0.00000 -0.09620 -0.09486 -1.50274 D35 2.87991 -0.00502 0.00000 -0.05864 -0.05831 2.82160 D36 -1.37243 -0.00549 0.00000 -0.06840 -0.06803 -1.44046 D37 0.72004 -0.00617 0.00000 -0.06782 -0.06735 0.65269 D38 -0.85567 0.00266 0.00000 0.02569 0.02561 -0.83006 D39 1.17518 0.00219 0.00000 0.01593 0.01590 1.19108 D40 -3.01553 0.00151 0.00000 0.01651 0.01657 -2.99896 D41 1.03933 0.00108 0.00000 0.03034 0.03061 1.06994 D42 3.07017 0.00061 0.00000 0.02059 0.02090 3.09107 D43 -1.12054 -0.00007 0.00000 0.02116 0.02157 -1.09897 D44 -3.12932 0.00045 0.00000 -0.01762 -0.01718 3.13669 D45 -1.22464 0.00039 0.00000 -0.02130 -0.02088 -1.24552 D46 1.01193 0.00167 0.00000 -0.00527 -0.00468 1.00725 D47 1.04385 -0.00037 0.00000 -0.02341 -0.02391 1.01994 D48 2.94852 -0.00043 0.00000 -0.02709 -0.02761 2.92091 D49 -1.09809 0.00085 0.00000 -0.01106 -0.01141 -1.10950 D50 -1.01283 -0.00027 0.00000 -0.04416 -0.04402 -1.05685 D51 0.89184 -0.00033 0.00000 -0.04784 -0.04772 0.84412 D52 3.12841 0.00095 0.00000 -0.03181 -0.03152 3.09690 D53 -0.07253 0.00044 0.00000 -0.00337 -0.00287 -0.07539 D54 2.08036 0.00142 0.00000 0.00148 0.00163 2.08198 D55 -2.16089 0.00097 0.00000 -0.00632 -0.00612 -2.16701 D56 -2.23214 -0.00052 0.00000 -0.01571 -0.01529 -2.24743 D57 -0.07926 0.00045 0.00000 -0.01085 -0.01080 -0.09006 D58 1.96268 0.00000 0.00000 -0.01865 -0.01855 1.94413 D59 2.00233 -0.00031 0.00000 -0.01035 -0.00997 1.99237 D60 -2.12797 0.00067 0.00000 -0.00549 -0.00548 -2.13344 D61 -0.08603 0.00022 0.00000 -0.01329 -0.01322 -0.09925 D62 1.88972 0.00017 0.00000 -0.02038 -0.02053 1.86919 D63 -0.01395 0.00031 0.00000 -0.01782 -0.01783 -0.03177 D64 -2.72907 -0.00166 0.00000 0.01047 0.01034 -2.71873 D65 -1.25324 0.00031 0.00000 -0.01181 -0.01187 -1.26511 D66 3.12629 0.00045 0.00000 -0.00924 -0.00917 3.11712 D67 0.41116 -0.00152 0.00000 0.01905 0.01899 0.43015 D68 0.00099 -0.00028 0.00000 0.01376 0.01378 0.01477 D69 -3.13952 -0.00040 0.00000 0.00695 0.00690 -3.13263 D70 0.19474 -0.00036 0.00000 0.02989 0.03048 0.22522 D71 -1.71889 0.00021 0.00000 0.02712 0.02749 -1.69140 D72 1.79531 -0.00019 0.00000 0.02437 0.02461 1.81992 D73 1.93410 -0.00080 0.00000 0.01700 0.01729 1.95139 D74 0.02047 -0.00024 0.00000 0.01423 0.01430 0.03476 D75 -2.74851 -0.00063 0.00000 0.01148 0.01142 -2.73710 D76 -1.64968 0.00039 0.00000 -0.01730 -0.01704 -1.66672 D77 2.71987 0.00095 0.00000 -0.02007 -0.02003 2.69984 D78 -0.04911 0.00056 0.00000 -0.02282 -0.02291 -0.07202 D79 -1.96123 -0.00016 0.00000 -0.01551 -0.01526 -1.97649 D80 1.19717 -0.00035 0.00000 -0.01226 -0.01201 1.18516 D81 -0.02062 0.00013 0.00000 -0.00623 -0.00632 -0.02694 D82 3.13778 -0.00006 0.00000 -0.00298 -0.00306 3.13471 D83 2.76527 0.00132 0.00000 0.01107 0.01101 2.77627 D84 -0.35952 0.00113 0.00000 0.01432 0.01426 -0.34526 D85 0.01164 0.00012 0.00000 -0.00478 -0.00462 0.00702 D86 3.14006 0.00027 0.00000 -0.00735 -0.00720 3.13285 Item Value Threshold Converged? Maximum Force 0.114448 0.000450 NO RMS Force 0.011665 0.000300 NO Maximum Displacement 0.134217 0.001800 NO RMS Displacement 0.033294 0.001200 NO Predicted change in Energy=-3.171733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551312 2.165937 2.469735 2 6 0 -2.783422 1.658129 1.184460 3 6 0 -0.665666 0.677043 2.562094 4 6 0 -1.478899 1.684426 3.193950 5 1 0 -3.008250 3.119812 2.770144 6 1 0 -1.086474 2.282083 4.026810 7 1 0 0.254584 0.312450 3.046605 8 1 0 -3.498182 2.163561 0.516999 9 6 0 -1.344197 -0.332306 1.701802 10 1 0 -0.600436 -0.830882 1.023894 11 1 0 -1.741955 -1.124763 2.396285 12 6 0 -2.498034 0.231548 0.884358 13 1 0 -2.298075 0.104241 -0.214138 14 1 0 -3.428840 -0.360484 1.110253 15 6 0 1.042619 1.121219 0.589156 16 6 0 0.173793 2.118327 1.273543 17 6 0 -0.834606 2.490097 0.354107 18 6 0 -0.613609 1.685304 -0.876518 19 8 0 0.532658 0.876169 -0.696176 20 1 0 0.552174 2.745667 2.084813 21 1 0 -1.428457 3.403471 0.335203 22 8 0 2.043324 0.505109 0.899827 23 8 0 -1.168363 1.591485 -1.956700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401313 0.000000 3 C 2.404370 2.710221 0.000000 4 C 1.380728 2.395939 1.440629 0.000000 5 H 1.099507 2.168285 3.390886 2.139826 0.000000 6 H 2.140963 3.368665 2.213284 1.097655 2.444222 7 H 3.411928 3.808927 1.102062 2.215625 4.313212 8 H 2.170195 1.100839 3.796748 3.387203 2.496220 9 C 2.878900 2.510148 1.489728 2.512341 3.978385 10 H 3.857110 3.314572 2.155029 3.436222 4.945194 11 H 3.389566 3.208997 2.105326 2.932066 4.445187 12 C 2.501623 1.485476 2.524051 2.912680 3.486915 13 H 3.393802 2.146207 3.271134 3.844879 4.301622 14 H 3.000175 2.120583 3.289291 3.510801 3.878737 15 C 4.188598 3.909124 2.647265 3.668816 5.016037 16 C 2.976464 2.994134 2.107689 2.570530 3.656252 17 C 2.743728 2.275860 2.861977 3.021412 3.310363 18 C 3.896552 2.992734 3.583763 4.161423 4.592414 19 O 4.604060 3.891611 3.477348 4.453395 5.439424 20 H 3.180547 3.622096 2.447476 2.545914 3.645035 21 H 2.710816 2.367147 3.601985 3.336180 2.916359 22 O 5.131631 4.970709 3.182973 4.365758 5.987750 23 O 4.672887 3.532668 4.637715 5.160840 5.297549 6 7 8 9 10 6 H 0.000000 7 H 2.576567 0.000000 8 H 4.260182 4.889660 0.000000 9 C 3.508149 2.186391 3.503250 0.000000 10 H 4.352504 2.475809 4.197685 1.123084 0.000000 11 H 3.833389 2.544537 4.174820 1.126280 1.809113 12 C 4.009014 3.501252 2.206337 1.522329 2.179244 13 H 4.919005 4.146307 2.493113 2.184326 2.299817 14 H 4.579973 4.215438 2.593754 2.167132 2.868554 15 C 4.206912 2.704471 4.659458 3.007924 2.588306 16 C 3.032419 2.532088 3.749373 2.914327 3.059345 17 C 3.687201 3.630155 2.688456 3.168899 3.395932 18 C 4.962094 4.246103 3.239040 3.354437 3.153242 19 O 5.186981 3.795196 4.401913 3.276170 2.675176 20 H 2.582911 2.633278 4.382039 3.635497 3.904583 21 H 3.873296 4.442830 2.419543 3.978783 4.369171 22 O 4.767735 2.800957 5.797008 3.580464 2.964748 23 O 6.023788 5.356657 3.445941 4.137212 3.882569 11 12 13 14 15 11 H 0.000000 12 C 2.167293 0.000000 13 H 2.938372 1.123781 0.000000 14 H 2.254680 1.126025 1.802390 0.000000 15 C 4.007993 3.662633 3.583261 4.739297 0.000000 16 C 3.930429 3.293942 3.518503 4.376087 1.489117 17 C 4.249822 2.854680 2.856038 3.927801 2.335176 18 C 4.458799 2.960599 2.403317 4.007248 2.282430 19 O 4.329077 3.478321 2.973429 4.526142 1.404346 20 H 4.510020 4.131059 4.515111 5.142608 2.261937 21 H 4.985102 3.392146 3.455854 4.332389 3.373333 22 O 4.384542 4.549615 4.499928 5.544196 1.215532 23 O 5.162895 3.418927 2.554342 4.280904 3.404552 16 17 18 19 20 16 C 0.000000 17 C 1.414370 0.000000 18 C 2.330295 1.486933 0.000000 19 O 2.356169 2.361624 1.414621 0.000000 20 H 1.093109 2.232446 3.354535 3.351015 0.000000 21 H 2.258158 1.089618 2.254848 3.361096 2.723368 22 O 2.497455 3.538427 3.406987 2.228682 2.940718 23 O 3.537431 2.501745 1.217927 2.234742 4.541609 21 22 23 21 H 0.000000 22 O 4.557692 0.000000 23 O 2.933217 4.433384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415142 -0.292132 -0.743096 2 6 0 -1.639031 -1.242653 -0.066458 3 6 0 -1.067784 1.374164 0.347355 4 6 0 -2.145582 1.048380 -0.551327 5 1 0 -3.004413 -0.593943 -1.620926 6 1 0 -2.493677 1.774331 -1.297432 7 1 0 -0.742294 2.418790 0.479088 8 1 0 -1.698480 -2.303422 -0.354696 9 6 0 -0.877863 0.518594 1.552021 10 1 0 0.154327 0.658836 1.971824 11 1 0 -1.603884 0.895475 2.326206 12 6 0 -1.143447 -0.959907 1.305071 13 1 0 -0.217494 -1.563079 1.509220 14 1 0 -1.924296 -1.317049 2.033533 15 6 0 1.505876 1.075548 -0.195892 16 6 0 0.352350 0.750464 -1.079730 17 6 0 0.272409 -0.659611 -1.155492 18 6 0 1.345791 -1.199719 -0.279647 19 8 0 2.071354 -0.120061 0.276274 20 1 0 0.007950 1.445550 -1.849880 21 1 0 -0.184750 -1.269690 -1.934001 22 8 0 2.025586 2.106277 0.184919 23 8 0 1.725753 -2.314289 0.031337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157730 0.8775856 0.6761265 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 470.2473166923 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) = -0.426929270704E-01 A.U. after 15 cycles Convg = 0.6419D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005963858 0.008386738 -0.023659360 2 6 -0.000959286 -0.000716014 0.012135967 3 6 -0.025738854 0.023006787 0.026758219 4 6 0.038130825 -0.027467910 -0.017909836 5 1 -0.005790092 -0.001385444 0.001960342 6 1 -0.000686314 -0.006279194 0.005957947 7 1 0.001537019 0.004267708 0.000149737 8 1 0.001726482 0.000794229 -0.001443467 9 6 -0.000273849 0.002225053 -0.000349861 10 1 0.000458573 0.000712316 -0.000252666 11 1 0.000274022 -0.001252636 -0.000816045 12 6 0.000635247 0.000750947 0.000447296 13 1 -0.000306416 -0.000839542 -0.000146219 14 1 -0.000339909 0.000059420 -0.000361470 15 6 -0.006834661 0.006222795 -0.003923629 16 6 -0.008361593 0.000108244 -0.005710607 17 6 -0.001219234 -0.006961897 0.005138258 18 6 0.004253607 0.004397812 0.007467067 19 8 -0.002726009 -0.000391685 -0.002832119 20 1 0.001241119 -0.000589572 -0.000467005 21 1 0.003572662 0.001888169 -0.000662433 22 8 0.009848916 -0.005860106 0.003358510 23 8 -0.002478398 -0.001076218 -0.004838624 ------------------------------------------------------------------- Cartesian Forces: Max 0.038130825 RMS 0.009312281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039085939 RMS 0.003984773 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13399 -0.00073 0.00308 0.00340 0.00582 Eigenvalues --- 0.00818 0.00859 0.01163 0.01697 0.01847 Eigenvalues --- 0.02015 0.02452 0.02579 0.02693 0.02849 Eigenvalues --- 0.03036 0.03091 0.03254 0.03516 0.03595 Eigenvalues --- 0.03676 0.03851 0.03875 0.04044 0.04191 Eigenvalues --- 0.04405 0.05237 0.05760 0.06288 0.06475 Eigenvalues --- 0.07032 0.07308 0.08412 0.09526 0.10684 Eigenvalues --- 0.11108 0.12677 0.12978 0.15349 0.17575 Eigenvalues --- 0.22684 0.25942 0.27792 0.28616 0.30575 Eigenvalues --- 0.31354 0.31942 0.32219 0.32279 0.32350 Eigenvalues --- 0.32585 0.33515 0.35049 0.36518 0.37474 Eigenvalues --- 0.38037 0.38349 0.40521 0.47451 0.51082 Eigenvalues --- 0.60772 0.75713 1.00602 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R1 1 -0.61122 -0.53973 -0.20417 0.20150 0.17277 R7 D75 D83 D84 D72 1 0.14558 0.09977 -0.09111 -0.08842 0.08499 RFO step: Lambda0=1.049661291D-03 Lambda=-1.83962624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.03939203 RMS(Int)= 0.00756480 Iteration 2 RMS(Cart)= 0.00582909 RMS(Int)= 0.00200591 Iteration 3 RMS(Cart)= 0.00008197 RMS(Int)= 0.00200385 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00200385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64810 -0.01274 0.00000 0.01865 0.01958 2.66767 R2 2.60920 0.01861 0.00000 0.02780 0.02976 2.63896 R3 2.07777 0.00174 0.00000 -0.00896 -0.00896 2.06880 R4 2.08028 0.00012 0.00000 -0.00056 -0.00056 2.07973 R5 2.80714 -0.00227 0.00000 -0.00785 -0.00852 2.79863 R6 4.30075 -0.00245 0.00000 -0.17770 -0.17798 4.12277 R7 2.72239 -0.03909 0.00000 -0.14860 -0.14765 2.57474 R8 2.08260 -0.00006 0.00000 0.00159 0.00159 2.08418 R9 2.81518 0.00078 0.00000 0.00772 0.00792 2.82310 R10 3.98296 0.00082 0.00000 -0.01509 -0.01565 3.96730 R11 2.07427 0.00086 0.00000 -0.00440 -0.00440 2.06987 R12 2.12232 0.00014 0.00000 0.00126 0.00126 2.12358 R13 2.12836 0.00028 0.00000 0.00223 0.00223 2.13059 R14 2.87678 -0.00114 0.00000 -0.00844 -0.00902 2.86776 R15 2.12364 0.00018 0.00000 0.00208 0.00208 2.12572 R16 2.12788 0.00018 0.00000 0.00105 0.00105 2.12893 R17 2.81402 0.00228 0.00000 0.00105 0.00118 2.81520 R18 2.65383 0.00174 0.00000 0.00000 -0.00072 2.65310 R19 2.29702 0.01194 0.00000 0.02689 0.02689 2.32391 R20 2.67277 -0.00608 0.00000 0.02884 0.02827 2.70104 R21 2.06568 -0.00026 0.00000 0.00087 0.00087 2.06654 R22 2.80990 -0.00291 0.00000 0.00853 0.00887 2.81877 R23 2.05908 -0.00035 0.00000 0.00312 0.00312 2.06220 R24 2.67325 -0.00175 0.00000 -0.00523 -0.00582 2.66742 R25 2.30155 0.00550 0.00000 0.01676 0.01676 2.31831 A1 2.07528 -0.00255 0.00000 0.00823 0.00743 2.08271 A2 2.08995 0.00053 0.00000 -0.00944 -0.01970 2.07024 A3 2.07376 0.00271 0.00000 0.06179 0.05221 2.12597 A4 2.09126 0.00107 0.00000 -0.00844 -0.00971 2.08155 A5 2.09611 -0.00073 0.00000 -0.00676 -0.00773 2.08838 A6 1.63117 -0.00126 0.00000 -0.03547 -0.03393 1.59723 A7 2.02994 0.00015 0.00000 0.03688 0.03705 2.06698 A8 1.73851 -0.00034 0.00000 -0.01088 -0.01186 1.72665 A9 1.68389 0.00031 0.00000 -0.01075 -0.01083 1.67305 A10 2.10584 -0.00187 0.00000 0.01828 0.01470 2.12054 A11 2.06003 0.00170 0.00000 0.03006 0.02780 2.08783 A12 1.58559 0.00156 0.00000 -0.04011 -0.03886 1.54674 A13 1.99332 0.00089 0.00000 0.01843 0.01488 2.00820 A14 1.73395 0.00037 0.00000 -0.02773 -0.02805 1.70590 A15 1.86677 -0.00357 0.00000 -0.06017 -0.05918 1.80760 A16 2.04009 0.00347 0.00000 0.02363 0.02254 2.06263 A17 2.07805 0.00157 0.00000 0.06300 0.05329 2.13134 A18 2.10798 -0.00400 0.00000 -0.01620 -0.02715 2.08082 A19 1.92594 -0.00039 0.00000 -0.00721 -0.00780 1.91814 A20 1.85614 -0.00041 0.00000 -0.00399 -0.00354 1.85261 A21 1.98707 0.00172 0.00000 0.02151 0.02153 2.00861 A22 1.86892 0.00010 0.00000 -0.00779 -0.00784 1.86108 A23 1.92011 -0.00064 0.00000 -0.00278 -0.00272 1.91739 A24 1.90079 -0.00045 0.00000 -0.00142 -0.00152 1.89927 A25 1.97451 -0.00234 0.00000 -0.00035 -0.00123 1.97329 A26 1.91820 0.00034 0.00000 0.00638 0.00722 1.92542 A27 1.88135 0.00133 0.00000 0.00706 0.00673 1.88808 A28 1.92630 0.00135 0.00000 -0.00399 -0.00430 1.92200 A29 1.90083 0.00007 0.00000 0.00605 0.00685 1.90768 A30 1.85837 -0.00066 0.00000 -0.01588 -0.01600 1.84236 A31 1.90246 -0.00090 0.00000 0.00773 0.00795 1.91041 A32 2.34937 0.00003 0.00000 -0.00448 -0.00459 2.34478 A33 2.03134 0.00087 0.00000 -0.00323 -0.00334 2.02799 A34 1.62629 0.00159 0.00000 0.04390 0.04395 1.67024 A35 1.86837 0.00108 0.00000 -0.00050 -0.00067 1.86770 A36 1.64746 -0.00145 0.00000 0.02551 0.02607 1.67353 A37 1.86839 -0.00030 0.00000 -0.00634 -0.00637 1.86202 A38 2.12165 -0.00018 0.00000 -0.01750 -0.01936 2.10229 A39 2.18756 0.00002 0.00000 -0.00952 -0.01031 2.17725 A40 1.85172 0.00019 0.00000 0.02039 0.02035 1.87207 A41 1.80428 -0.00119 0.00000 0.02837 0.02834 1.83262 A42 1.41625 0.00183 0.00000 0.04535 0.04588 1.46213 A43 1.86479 0.00168 0.00000 -0.00793 -0.00852 1.85627 A44 2.23978 -0.00153 0.00000 -0.00018 -0.00275 2.23703 A45 2.11805 -0.00067 0.00000 -0.02824 -0.03055 2.08750 A46 1.90128 0.00113 0.00000 0.00720 0.00776 1.90905 A47 2.35749 -0.00003 0.00000 0.00015 -0.00013 2.35735 A48 2.02427 -0.00110 0.00000 -0.00738 -0.00766 2.01661 A49 1.88717 -0.00161 0.00000 -0.00121 -0.00188 1.88529 D1 -2.92695 0.00059 0.00000 0.00518 0.00453 -2.92242 D2 0.61052 -0.00086 0.00000 -0.06539 -0.06437 0.54615 D3 -1.12675 -0.00036 0.00000 -0.03057 -0.03085 -1.15760 D4 -0.10391 0.00347 0.00000 0.22840 0.22584 0.12193 D5 -2.84962 0.00203 0.00000 0.15783 0.15694 -2.69268 D6 1.69629 0.00253 0.00000 0.19265 0.19046 1.88675 D7 -0.00097 0.00025 0.00000 0.00644 0.00662 0.00566 D8 2.78726 0.00252 0.00000 0.21251 0.22001 3.00727 D9 -2.82698 -0.00222 0.00000 -0.20169 -0.20849 -3.03547 D10 -0.03876 0.00005 0.00000 0.00438 0.00490 -0.03386 D11 -0.54384 0.00196 0.00000 0.05231 0.05080 -0.49304 D12 -2.70566 0.00163 0.00000 0.05294 0.05184 -2.65383 D13 1.55890 0.00149 0.00000 0.06451 0.06329 1.62219 D14 2.98022 0.00035 0.00000 -0.00633 -0.00740 2.97282 D15 0.81840 0.00002 0.00000 -0.00570 -0.00636 0.81204 D16 -1.20022 -0.00012 0.00000 0.00586 0.00509 -1.19513 D17 1.16340 0.00053 0.00000 0.00297 0.00348 1.16688 D18 -0.99843 0.00020 0.00000 0.00360 0.00452 -0.99391 D19 -3.01705 0.00007 0.00000 0.01517 0.01597 -3.00108 D20 0.84604 -0.00135 0.00000 -0.02236 -0.02228 0.82375 D21 2.80516 0.00009 0.00000 -0.01188 -0.01154 2.79363 D22 -1.37871 -0.00022 0.00000 -0.03375 -0.03341 -1.41212 D23 2.95843 -0.00060 0.00000 -0.04121 -0.04126 2.91718 D24 -1.36563 0.00084 0.00000 -0.03074 -0.03051 -1.39614 D25 0.73369 0.00053 0.00000 -0.05261 -0.05239 0.68130 D26 -1.26285 -0.00044 0.00000 -0.00804 -0.00811 -1.27095 D27 0.69628 0.00099 0.00000 0.00244 0.00264 0.69892 D28 2.79559 0.00069 0.00000 -0.01943 -0.01924 2.77636 D29 3.04878 -0.00069 0.00000 -0.07377 -0.07497 2.97381 D30 0.26697 -0.00423 0.00000 -0.30072 -0.29893 -0.03196 D31 -0.63689 0.00105 0.00000 0.06658 0.06620 -0.57069 D32 2.86448 -0.00249 0.00000 -0.16038 -0.15776 2.70672 D33 1.27907 -0.00182 0.00000 -0.01940 -0.01981 1.25926 D34 -1.50274 -0.00536 0.00000 -0.24636 -0.24378 -1.74652 D35 2.82160 -0.00002 0.00000 -0.07035 -0.07077 2.75082 D36 -1.44046 -0.00033 0.00000 -0.08539 -0.08577 -1.52623 D37 0.65269 -0.00016 0.00000 -0.07711 -0.07718 0.57551 D38 -0.83006 0.00074 0.00000 0.06086 0.06127 -0.76878 D39 1.19108 0.00043 0.00000 0.04581 0.04627 1.23735 D40 -2.99896 0.00060 0.00000 0.05409 0.05487 -2.94410 D41 1.06994 -0.00046 0.00000 0.00163 0.00111 1.07105 D42 3.09107 -0.00078 0.00000 -0.01342 -0.01389 3.07718 D43 -1.09897 -0.00060 0.00000 -0.00514 -0.00529 -1.10426 D44 3.13669 -0.00058 0.00000 -0.01722 -0.01865 3.11805 D45 -1.24552 -0.00017 0.00000 -0.00895 -0.01010 -1.25562 D46 1.00725 -0.00043 0.00000 -0.00795 -0.00958 0.99768 D47 1.01994 0.00097 0.00000 -0.02453 -0.02442 0.99552 D48 2.92091 0.00138 0.00000 -0.01626 -0.01587 2.90504 D49 -1.10950 0.00112 0.00000 -0.01526 -0.01535 -1.12485 D50 -1.05685 0.00111 0.00000 -0.01120 -0.01062 -1.06747 D51 0.84412 0.00151 0.00000 -0.00293 -0.00207 0.84205 D52 3.09690 0.00125 0.00000 -0.00193 -0.00155 3.09535 D53 -0.07539 0.00092 0.00000 0.03638 0.03532 -0.04007 D54 2.08198 0.00068 0.00000 0.04145 0.04061 2.12259 D55 -2.16701 0.00069 0.00000 0.02353 0.02284 -2.14418 D56 -2.24743 0.00065 0.00000 0.03209 0.03166 -2.21578 D57 -0.09006 0.00042 0.00000 0.03716 0.03694 -0.05311 D58 1.94413 0.00043 0.00000 0.01924 0.01917 1.96330 D59 1.99237 0.00116 0.00000 0.04391 0.04351 2.03588 D60 -2.13344 0.00093 0.00000 0.04898 0.04880 -2.08464 D61 -0.09925 0.00094 0.00000 0.03106 0.03102 -0.06823 D62 1.86919 0.00101 0.00000 -0.01288 -0.01289 1.85630 D63 -0.03177 -0.00064 0.00000 -0.02638 -0.02629 -0.05806 D64 -2.71873 0.00027 0.00000 0.04241 0.04182 -2.67692 D65 -1.26511 0.00099 0.00000 -0.01506 -0.01496 -1.28007 D66 3.11712 -0.00065 0.00000 -0.02856 -0.02836 3.08875 D67 0.43015 0.00025 0.00000 0.04023 0.03974 0.46990 D68 0.01477 0.00083 0.00000 0.03124 0.03106 0.04583 D69 -3.13263 0.00083 0.00000 0.03296 0.03270 -3.09992 D70 0.22522 -0.00240 0.00000 0.00201 0.00189 0.22711 D71 -1.69140 -0.00183 0.00000 -0.03527 -0.03526 -1.72666 D72 1.81992 -0.00031 0.00000 0.07768 0.07797 1.89789 D73 1.95139 -0.00036 0.00000 0.04810 0.04798 1.99936 D74 0.03476 0.00021 0.00000 0.01082 0.01083 0.04559 D75 -2.73710 0.00173 0.00000 0.12377 0.12405 -2.61304 D76 -1.66672 -0.00138 0.00000 -0.02662 -0.02680 -1.69352 D77 2.69984 -0.00081 0.00000 -0.06390 -0.06395 2.63589 D78 -0.07202 0.00071 0.00000 0.04906 0.04928 -0.02274 D79 -1.97649 -0.00007 0.00000 -0.02394 -0.02406 -2.00055 D80 1.18516 -0.00012 0.00000 -0.02189 -0.02221 1.16295 D81 -0.02694 0.00028 0.00000 0.00764 0.00741 -0.01954 D82 3.13471 0.00023 0.00000 0.00970 0.00926 -3.13921 D83 2.77627 -0.00139 0.00000 -0.08892 -0.08757 2.68871 D84 -0.34526 -0.00144 0.00000 -0.08686 -0.08571 -0.43097 D85 0.00702 -0.00074 0.00000 -0.02411 -0.02378 -0.01676 D86 3.13285 -0.00070 0.00000 -0.02567 -0.02517 3.10768 Item Value Threshold Converged? Maximum Force 0.039086 0.000450 NO RMS Force 0.003985 0.000300 NO Maximum Displacement 0.265799 0.001800 NO RMS Displacement 0.042486 0.001200 NO Predicted change in Energy=-1.351923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485745 2.211572 2.439129 2 6 0 -2.771575 1.684325 1.161190 3 6 0 -0.684809 0.685168 2.613308 4 6 0 -1.417985 1.688694 3.171684 5 1 0 -3.052402 3.081643 2.786095 6 1 0 -1.077958 2.141428 4.109316 7 1 0 0.258412 0.338884 3.068079 8 1 0 -3.467710 2.222836 0.500435 9 6 0 -1.349976 -0.299802 1.708218 10 1 0 -0.586660 -0.778089 1.036349 11 1 0 -1.750742 -1.116594 2.374105 12 6 0 -2.490642 0.258230 0.877283 13 1 0 -2.279129 0.112287 -0.217854 14 1 0 -3.426914 -0.332684 1.085602 15 6 0 1.034386 1.129106 0.589659 16 6 0 0.138874 2.091728 1.290191 17 6 0 -0.889389 2.445378 0.362513 18 6 0 -0.639133 1.641262 -0.868633 19 8 0 0.518167 0.853879 -0.686616 20 1 0 0.535209 2.754992 2.064071 21 1 0 -1.437775 3.386048 0.289815 22 8 0 2.078400 0.552247 0.888953 23 8 0 -1.184531 1.535103 -1.962388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411672 0.000000 3 C 2.367196 2.731584 0.000000 4 C 1.396477 2.423698 1.362496 0.000000 5 H 1.094764 2.161407 3.373195 2.181812 0.000000 6 H 2.185476 3.430558 2.124453 1.095327 2.556041 7 H 3.381262 3.824560 1.102903 2.154768 4.308564 8 H 2.173228 1.100543 3.817485 3.409143 2.476747 9 C 2.851527 2.501389 1.493922 2.469914 3.936273 10 H 3.809513 3.294377 2.153498 3.366864 4.902961 11 H 3.408980 3.218448 2.107078 2.935388 4.414663 12 C 2.500986 1.480970 2.541081 2.908796 3.454099 13 H 3.392529 2.148388 3.299322 3.836092 4.294036 14 H 3.031679 2.122148 3.299856 3.531785 3.832697 15 C 4.121115 3.888477 2.692187 3.604735 5.033743 16 C 2.867585 2.941654 2.099405 2.475129 3.660861 17 C 2.629706 2.181676 2.864659 2.956929 3.310168 18 C 3.830995 2.944375 3.611110 4.114976 4.610380 19 O 4.542807 3.863474 3.516406 4.396826 5.456337 20 H 3.092270 3.591147 2.464605 2.485712 3.674094 21 H 2.664054 2.331132 3.641474 3.344633 2.988494 22 O 5.097825 4.987782 3.259815 4.327480 6.026783 23 O 4.639410 3.506810 4.680716 5.141672 5.331868 6 7 8 9 10 6 H 0.000000 7 H 2.473706 0.000000 8 H 4.329153 4.901638 0.000000 9 C 3.434949 2.200921 3.508168 0.000000 10 H 4.267093 2.467732 4.194425 1.123751 0.000000 11 H 3.752107 2.576183 4.196476 1.127460 1.805342 12 C 3.998518 3.516161 2.226287 1.517554 2.173570 13 H 4.927944 4.157862 2.526477 2.177819 2.286973 14 H 4.558692 4.238260 2.621978 2.168502 2.875387 15 C 4.227857 2.714619 4.633905 2.996354 2.542581 16 C 3.070930 2.499527 3.694368 2.847953 2.970974 17 C 3.763838 3.615917 2.591580 3.091776 3.307029 18 C 5.022222 4.242580 3.195846 3.303512 3.079768 19 O 5.215972 3.798741 4.378396 3.249026 2.617742 20 H 2.676153 2.631013 4.330301 3.607260 3.846748 21 H 4.033254 4.458813 2.349055 3.950325 4.315292 22 O 4.781091 2.847187 5.805270 3.626423 2.982292 23 O 6.102834 5.368298 3.428029 4.107018 3.834153 11 12 13 14 15 11 H 0.000000 12 C 2.162884 0.000000 13 H 2.916777 1.124884 0.000000 14 H 2.254840 1.126580 1.792877 0.000000 15 C 3.998044 3.642386 3.558846 4.720804 0.000000 16 C 3.877995 3.232114 3.469745 4.316767 1.489740 17 C 4.180439 2.759097 2.776962 3.831386 2.342024 18 C 4.399636 2.896393 2.334709 3.935381 2.278066 19 O 4.289373 3.442893 2.931648 4.484680 1.403962 20 H 4.506759 4.098544 4.484593 5.117574 2.250905 21 H 4.971518 3.352147 3.418057 4.291727 3.360844 22 O 4.433175 4.578507 4.517372 5.579450 1.229759 23 O 5.114417 3.376398 2.503188 4.219853 3.406079 16 17 18 19 20 16 C 0.000000 17 C 1.429329 0.000000 18 C 2.338533 1.491627 0.000000 19 O 2.363028 2.369547 1.411540 0.000000 20 H 1.093568 2.240678 3.349661 3.343770 0.000000 21 H 2.271968 1.091271 2.241452 3.345296 2.727431 22 O 2.508536 3.559333 3.414681 2.237795 2.935035 23 O 3.555349 2.514135 1.226796 2.234019 4.545108 21 22 23 21 H 0.000000 22 O 4.555533 0.000000 23 O 2.926183 4.443295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358321 -0.278600 -0.772544 2 6 0 -1.607371 -1.266748 -0.099897 3 6 0 -1.124311 1.377951 0.383603 4 6 0 -2.102864 1.069537 -0.512896 5 1 0 -3.060670 -0.593291 -1.551122 6 1 0 -2.567701 1.872857 -1.094569 7 1 0 -0.769131 2.413754 0.515338 8 1 0 -1.656618 -2.309649 -0.447933 9 6 0 -0.872300 0.470266 1.543087 10 1 0 0.172136 0.623099 1.928587 11 1 0 -1.570862 0.806155 2.361840 12 6 0 -1.110592 -1.003408 1.270189 13 1 0 -0.170506 -1.589872 1.464258 14 1 0 -1.870305 -1.399507 2.001710 15 6 0 1.488012 1.084706 -0.197468 16 6 0 0.297694 0.769811 -1.036104 17 6 0 0.220871 -0.654917 -1.121124 18 6 0 1.330524 -1.186487 -0.277883 19 8 0 2.060068 -0.109285 0.269701 20 1 0 -0.025421 1.459371 -1.820958 21 1 0 -0.173646 -1.261514 -1.937989 22 8 0 2.040372 2.125466 0.154705 23 8 0 1.740146 -2.305440 0.013976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193905 0.8946236 0.6795409 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5014277604 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) = -0.439812778247E-01 A.U. after 15 cycles Convg = 0.4721D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010670864 -0.007319110 -0.008902175 2 6 0.014643978 0.009836993 0.016617115 3 6 0.023241795 -0.028989675 -0.022347575 4 6 -0.032069893 0.027301807 0.017672730 5 1 0.001462309 0.003670218 0.002194704 6 1 -0.001946649 0.005388476 0.003326556 7 1 0.000798166 -0.001211665 0.001643887 8 1 -0.001038447 -0.002592473 -0.000579322 9 6 0.003184023 -0.006222122 0.002358001 10 1 0.000392636 0.000507791 -0.000439990 11 1 0.000374280 -0.000620801 -0.000757267 12 6 -0.003266674 -0.002712873 -0.001357807 13 1 -0.000961140 -0.000848983 -0.000087005 14 1 -0.000219508 0.000252325 0.000789243 15 6 0.014574725 -0.007280339 0.004930487 16 6 -0.004781894 0.002745013 -0.017727267 17 6 0.006148551 -0.007468314 0.003281298 18 6 -0.003597419 0.003254875 -0.007445271 19 8 -0.000997230 0.000765214 -0.000817355 20 1 0.000414887 -0.000632201 -0.000076434 21 1 0.004857884 0.002731795 0.000393478 22 8 -0.015652281 0.008273657 -0.004252882 23 8 0.005108765 0.001170392 0.011582852 ------------------------------------------------------------------- Cartesian Forces: Max 0.032069893 RMS 0.009555914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044303895 RMS 0.004721373 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13467 -0.00573 0.00295 0.00402 0.00578 Eigenvalues --- 0.00820 0.00868 0.01162 0.01688 0.01884 Eigenvalues --- 0.02000 0.02456 0.02504 0.02630 0.02749 Eigenvalues --- 0.02912 0.03083 0.03219 0.03421 0.03632 Eigenvalues --- 0.03710 0.03803 0.03820 0.03863 0.04318 Eigenvalues --- 0.04572 0.05133 0.05620 0.05953 0.06287 Eigenvalues --- 0.07014 0.07302 0.08411 0.09533 0.10584 Eigenvalues --- 0.11095 0.12605 0.12973 0.15250 0.17488 Eigenvalues --- 0.23082 0.26499 0.28244 0.29177 0.30891 Eigenvalues --- 0.31690 0.32040 0.32232 0.32336 0.32377 Eigenvalues --- 0.33134 0.34110 0.35182 0.36676 0.37481 Eigenvalues --- 0.38342 0.38800 0.40483 0.47463 0.51680 Eigenvalues --- 0.60924 0.76237 1.00629 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R1 1 -0.61408 -0.53546 -0.20767 0.20302 0.16840 R7 D75 D83 D84 D72 1 0.15305 0.10584 -0.09664 -0.09358 0.08911 RFO step: Lambda0=1.674784765D-06 Lambda=-1.79626436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.07127047 RMS(Int)= 0.00346329 Iteration 2 RMS(Cart)= 0.00371118 RMS(Int)= 0.00117134 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00117128 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66767 -0.00999 0.00000 -0.08539 -0.08482 2.58285 R2 2.63896 -0.00762 0.00000 -0.01772 -0.01781 2.62115 R3 2.06880 0.00286 0.00000 0.00317 0.00317 2.07198 R4 2.07973 -0.00026 0.00000 0.00453 0.00453 2.08426 R5 2.79863 0.00643 0.00000 0.02201 0.02190 2.82053 R6 4.12277 0.00611 0.00000 0.00744 0.00893 4.13170 R7 2.57474 0.04430 0.00000 0.14110 0.14041 2.71516 R8 2.08418 0.00174 0.00000 -0.00426 -0.00426 2.07992 R9 2.82310 -0.00063 0.00000 -0.00963 -0.00966 2.81344 R10 3.96730 0.00626 0.00000 0.08147 0.08025 4.04755 R11 2.06987 0.00447 0.00000 0.00015 0.00015 2.07002 R12 2.12358 0.00031 0.00000 0.00131 0.00131 2.12489 R13 2.13059 -0.00013 0.00000 -0.00207 -0.00207 2.12852 R14 2.86776 0.00180 0.00000 0.00708 0.00692 2.87468 R15 2.12572 0.00001 0.00000 -0.00165 -0.00165 2.12408 R16 2.12893 0.00020 0.00000 -0.00093 -0.00093 2.12799 R17 2.81520 -0.00178 0.00000 0.00882 0.00891 2.82411 R18 2.65310 -0.00122 0.00000 0.00322 0.00258 2.65569 R19 2.32391 -0.01820 0.00000 -0.03058 -0.03058 2.29333 R20 2.70104 -0.01134 0.00000 -0.02972 -0.02892 2.67212 R21 2.06654 -0.00029 0.00000 0.00216 0.00216 2.06871 R22 2.81877 -0.00463 0.00000 -0.00052 -0.00021 2.81856 R23 2.06220 -0.00011 0.00000 0.00528 0.00528 2.06749 R24 2.66742 -0.00195 0.00000 -0.00572 -0.00623 2.66120 R25 2.31831 -0.01270 0.00000 -0.01444 -0.01444 2.30387 A1 2.08271 0.00189 0.00000 -0.01721 -0.01852 2.06420 A2 2.07024 0.00181 0.00000 0.04365 0.03988 2.11013 A3 2.12597 -0.00384 0.00000 -0.01432 -0.01789 2.10808 A4 2.08155 -0.00442 0.00000 -0.01619 -0.01551 2.06603 A5 2.08838 0.00527 0.00000 0.03011 0.03098 2.11937 A6 1.59723 0.00722 0.00000 0.10269 0.10437 1.70161 A7 2.06698 -0.00188 0.00000 -0.01502 -0.01684 2.05015 A8 1.72665 -0.00001 0.00000 -0.04444 -0.04520 1.68145 A9 1.67305 -0.00377 0.00000 -0.05323 -0.05554 1.61751 A10 2.12054 0.00196 0.00000 0.00794 0.00747 2.12802 A11 2.08783 -0.00192 0.00000 -0.02858 -0.02664 2.06119 A12 1.54674 0.00139 0.00000 0.05323 0.05098 1.59772 A13 2.00820 -0.00058 0.00000 0.03033 0.02901 2.03721 A14 1.70590 0.00068 0.00000 -0.01221 -0.01059 1.69531 A15 1.80760 -0.00056 0.00000 -0.06999 -0.07053 1.73707 A16 2.06263 -0.00587 0.00000 0.00955 0.00770 2.07033 A17 2.13134 -0.00232 0.00000 0.01698 0.01469 2.14603 A18 2.08082 0.00788 0.00000 -0.01179 -0.01413 2.06669 A19 1.91814 0.00081 0.00000 0.00166 0.00150 1.91965 A20 1.85261 0.00222 0.00000 0.01737 0.01774 1.87035 A21 2.00861 -0.00457 0.00000 -0.01535 -0.01577 1.99284 A22 1.86108 -0.00076 0.00000 -0.00722 -0.00731 1.85377 A23 1.91739 0.00162 0.00000 -0.00045 -0.00072 1.91668 A24 1.89927 0.00093 0.00000 0.00501 0.00557 1.90484 A25 1.97329 0.00250 0.00000 0.00651 0.00601 1.97929 A26 1.92542 0.00009 0.00000 0.00136 0.00176 1.92718 A27 1.88808 -0.00157 0.00000 -0.00168 -0.00180 1.88628 A28 1.92200 -0.00200 0.00000 -0.00499 -0.00515 1.91685 A29 1.90768 0.00058 0.00000 0.00394 0.00438 1.91206 A30 1.84236 0.00027 0.00000 -0.00587 -0.00594 1.83642 A31 1.91041 -0.00127 0.00000 -0.00582 -0.00551 1.90489 A32 2.34478 0.00058 0.00000 0.00176 0.00157 2.34635 A33 2.02799 0.00069 0.00000 0.00411 0.00393 2.03193 A34 1.67024 -0.00215 0.00000 0.04029 0.04012 1.71037 A35 1.86770 0.00144 0.00000 0.01977 0.01812 1.88582 A36 1.67353 0.00061 0.00000 0.02201 0.02362 1.69715 A37 1.86202 0.00230 0.00000 0.00562 0.00548 1.86751 A38 2.10229 -0.00039 0.00000 -0.01876 -0.02083 2.08146 A39 2.17725 -0.00192 0.00000 -0.03136 -0.03244 2.14481 A40 1.87207 -0.00016 0.00000 -0.02793 -0.02780 1.84426 A41 1.83262 0.00133 0.00000 0.07539 0.07594 1.90856 A42 1.46213 0.00050 0.00000 0.08088 0.08189 1.54402 A43 1.85627 0.00009 0.00000 -0.00013 -0.00096 1.85531 A44 2.23703 -0.00045 0.00000 -0.02879 -0.03082 2.20621 A45 2.08750 -0.00043 0.00000 -0.03428 -0.04114 2.04636 A46 1.90905 0.00156 0.00000 0.00476 0.00545 1.91450 A47 2.35735 -0.00134 0.00000 -0.00569 -0.00604 2.35131 A48 2.01661 -0.00022 0.00000 0.00100 0.00065 2.01727 A49 1.88529 -0.00267 0.00000 -0.00586 -0.00616 1.87913 D1 -2.92242 -0.00128 0.00000 -0.00743 -0.00859 -2.93100 D2 0.54615 0.00263 0.00000 -0.00082 -0.00059 0.54557 D3 -1.15760 0.00227 0.00000 -0.00177 -0.00365 -1.16125 D4 0.12193 -0.00307 0.00000 0.12972 0.13082 0.25275 D5 -2.69268 0.00084 0.00000 0.13633 0.13882 -2.55386 D6 1.88675 0.00048 0.00000 0.13538 0.13575 2.02251 D7 0.00566 0.00052 0.00000 0.04670 0.04598 0.05164 D8 3.00727 -0.00142 0.00000 0.16812 0.16805 -3.10787 D9 -3.03547 0.00203 0.00000 -0.09832 -0.09660 -3.13207 D10 -0.03386 0.00009 0.00000 0.02310 0.02547 -0.00839 D11 -0.49304 -0.00574 0.00000 -0.05895 -0.05983 -0.55287 D12 -2.65383 -0.00502 0.00000 -0.05819 -0.05882 -2.71265 D13 1.62219 -0.00449 0.00000 -0.05097 -0.05167 1.57053 D14 2.97282 -0.00138 0.00000 -0.05208 -0.05204 2.92079 D15 0.81204 -0.00065 0.00000 -0.05133 -0.05103 0.76100 D16 -1.19513 -0.00013 0.00000 -0.04410 -0.04388 -1.23901 D17 1.16688 0.00126 0.00000 0.03399 0.03367 1.20055 D18 -0.99391 0.00199 0.00000 0.03475 0.03467 -0.95924 D19 -3.00108 0.00251 0.00000 0.04197 0.04183 -2.95925 D20 0.82375 0.00482 0.00000 -0.01484 -0.01491 0.80884 D21 2.79363 0.00546 0.00000 0.00718 0.00572 2.79935 D22 -1.41212 0.00516 0.00000 -0.00663 -0.00480 -1.41691 D23 2.91718 0.00174 0.00000 -0.01654 -0.01752 2.89966 D24 -1.39614 0.00237 0.00000 0.00548 0.00312 -1.39302 D25 0.68130 0.00208 0.00000 -0.00833 -0.00740 0.67391 D26 -1.27095 -0.00112 0.00000 -0.05419 -0.05278 -1.32373 D27 0.69892 -0.00048 0.00000 -0.03217 -0.03214 0.66678 D28 2.77636 -0.00078 0.00000 -0.04597 -0.04266 2.73370 D29 2.97381 -0.00154 0.00000 -0.07008 -0.07058 2.90324 D30 -0.03196 0.00115 0.00000 -0.19021 -0.18931 -0.22127 D31 -0.57069 -0.00324 0.00000 -0.03541 -0.03502 -0.60572 D32 2.70672 -0.00056 0.00000 -0.15554 -0.15376 2.55296 D33 1.25926 -0.00332 0.00000 -0.08902 -0.09071 1.16855 D34 -1.74652 -0.00064 0.00000 -0.20915 -0.20945 -1.95596 D35 2.75082 -0.00022 0.00000 -0.03858 -0.03921 2.71161 D36 -1.52623 0.00047 0.00000 -0.03695 -0.03747 -1.56370 D37 0.57551 0.00043 0.00000 -0.02761 -0.02760 0.54791 D38 -0.76878 -0.00122 0.00000 -0.00998 -0.00947 -0.77825 D39 1.23735 -0.00053 0.00000 -0.00834 -0.00773 1.22962 D40 -2.94410 -0.00057 0.00000 0.00099 0.00214 -2.94195 D41 1.07105 -0.00096 0.00000 -0.05134 -0.05107 1.01998 D42 3.07718 -0.00026 0.00000 -0.04970 -0.04934 3.02785 D43 -1.10426 -0.00030 0.00000 -0.04037 -0.03946 -1.14372 D44 3.11805 0.00204 0.00000 0.00686 0.00649 3.12453 D45 -1.25562 0.00403 0.00000 0.03156 0.03208 -1.22354 D46 0.99768 0.00273 0.00000 0.01471 0.01463 1.01230 D47 0.99552 -0.00018 0.00000 -0.00820 -0.00809 0.98743 D48 2.90504 0.00180 0.00000 0.01650 0.01750 2.92254 D49 -1.12485 0.00050 0.00000 -0.00034 0.00005 -1.12480 D50 -1.06747 0.00036 0.00000 -0.01648 -0.01716 -1.08463 D51 0.84205 0.00235 0.00000 0.00822 0.00843 0.85048 D52 3.09535 0.00104 0.00000 -0.00863 -0.00902 3.08632 D53 -0.04007 -0.00083 0.00000 0.03778 0.03720 -0.00287 D54 2.12259 -0.00041 0.00000 0.04050 0.03995 2.16254 D55 -2.14418 -0.00088 0.00000 0.03287 0.03239 -2.11178 D56 -2.21578 0.00025 0.00000 0.04764 0.04761 -2.16817 D57 -0.05311 0.00066 0.00000 0.05036 0.05036 -0.00275 D58 1.96330 0.00019 0.00000 0.04273 0.04280 2.00611 D59 2.03588 -0.00028 0.00000 0.05370 0.05362 2.08949 D60 -2.08464 0.00014 0.00000 0.05642 0.05636 -2.02828 D61 -0.06823 -0.00033 0.00000 0.04879 0.04881 -0.01942 D62 1.85630 0.00129 0.00000 0.01280 0.01201 1.86831 D63 -0.05806 0.00003 0.00000 -0.02372 -0.02357 -0.08163 D64 -2.67692 0.00060 0.00000 0.05964 0.05934 -2.61758 D65 -1.28007 0.00096 0.00000 0.00102 0.00040 -1.27968 D66 3.08875 -0.00030 0.00000 -0.03550 -0.03518 3.05357 D67 0.46990 0.00027 0.00000 0.04786 0.04773 0.51762 D68 0.04583 0.00014 0.00000 0.01975 0.01933 0.06516 D69 -3.09992 0.00040 0.00000 0.02913 0.02859 -3.07134 D70 0.22711 0.00217 0.00000 0.03653 0.03661 0.26372 D71 -1.72666 0.00069 0.00000 -0.03676 -0.03670 -1.76336 D72 1.89789 0.00253 0.00000 0.10996 0.10978 2.00767 D73 1.99936 0.00117 0.00000 0.09058 0.09055 2.08991 D74 0.04559 -0.00031 0.00000 0.01729 0.01725 0.06284 D75 -2.61304 0.00153 0.00000 0.16401 0.16372 -2.44932 D76 -1.69352 0.00125 0.00000 0.00822 0.00897 -1.68455 D77 2.63589 -0.00024 0.00000 -0.06507 -0.06433 2.57156 D78 -0.02274 0.00160 0.00000 0.08165 0.08215 0.05941 D79 -2.00055 0.00006 0.00000 -0.00721 -0.00819 -2.00875 D80 1.16295 -0.00004 0.00000 -0.01151 -0.01271 1.15024 D81 -0.01954 0.00050 0.00000 -0.00573 -0.00586 -0.02540 D82 -3.13921 0.00040 0.00000 -0.01004 -0.01038 3.13359 D83 2.68871 -0.00117 0.00000 -0.13665 -0.13457 2.55413 D84 -0.43097 -0.00127 0.00000 -0.14095 -0.13909 -0.57006 D85 -0.01676 -0.00047 0.00000 -0.00918 -0.00896 -0.02571 D86 3.10768 -0.00042 0.00000 -0.00592 -0.00551 3.10217 Item Value Threshold Converged? Maximum Force 0.044304 0.000450 NO RMS Force 0.004721 0.000300 NO Maximum Displacement 0.374190 0.001800 NO RMS Displacement 0.071444 0.001200 NO Predicted change in Energy=-1.227800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528276 2.245089 2.476866 2 6 0 -2.751555 1.735053 1.228620 3 6 0 -0.683686 0.675037 2.650022 4 6 0 -1.502003 1.701016 3.234927 5 1 0 -3.168692 3.036073 2.884787 6 1 0 -1.275971 2.029598 4.255153 7 1 0 0.269003 0.361385 3.103269 8 1 0 -3.421574 2.287619 0.548751 9 6 0 -1.327296 -0.285650 1.712259 10 1 0 -0.558190 -0.713262 1.012262 11 1 0 -1.705921 -1.148918 2.328791 12 6 0 -2.481573 0.301237 0.913948 13 1 0 -2.289871 0.170485 -0.185852 14 1 0 -3.420269 -0.284921 1.122128 15 6 0 1.063503 1.113425 0.536548 16 6 0 0.137461 2.056470 1.234050 17 6 0 -0.879576 2.395024 0.311835 18 6 0 -0.618293 1.587535 -0.914669 19 8 0 0.545299 0.814885 -0.735178 20 1 0 0.545233 2.769624 1.957602 21 1 0 -1.329221 3.382958 0.174762 22 8 0 2.117350 0.586629 0.827515 23 8 0 -1.165509 1.471247 -1.997891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366787 0.000000 3 C 2.428490 2.723987 0.000000 4 C 1.387050 2.363854 1.436799 0.000000 5 H 1.096443 2.146984 3.435820 2.163984 0.000000 6 H 2.185637 3.379941 2.182219 1.095407 2.544266 7 H 3.430086 3.811174 1.100648 2.224502 4.361128 8 H 2.125422 1.102940 3.809436 3.353267 2.466008 9 C 2.903725 2.519060 1.488809 2.509160 3.974846 10 H 3.844236 3.294224 2.150670 3.414640 4.937468 11 H 3.495351 3.258990 2.115411 2.997464 4.467995 12 C 2.494686 1.492561 2.527069 2.881993 3.440300 13 H 3.383916 2.159111 3.297967 3.829490 4.291007 14 H 3.005315 2.130449 3.277937 3.476724 3.768190 15 C 4.236317 3.926838 2.776982 3.769395 5.207905 16 C 2.947257 2.906846 2.141872 2.611072 3.822983 17 C 2.725445 2.186404 2.909269 3.068147 3.503009 18 C 3.947521 3.027583 3.680211 4.244169 4.799860 19 O 4.670072 3.946196 3.604101 4.553944 5.641946 20 H 3.160891 3.531369 2.525269 2.639064 3.837174 21 H 2.834107 2.418521 3.725113 3.496197 3.293664 22 O 5.201220 5.018566 3.342925 4.487450 6.178542 23 O 4.741247 3.604929 4.740169 5.248658 5.504723 6 7 8 9 10 6 H 0.000000 7 H 2.548865 0.000000 8 H 4.290409 4.884291 0.000000 9 C 3.439377 2.213986 3.515888 0.000000 10 H 4.307532 2.492274 4.173620 1.124443 0.000000 11 H 3.741483 2.604065 4.233414 1.126366 1.800092 12 C 3.950235 3.516023 2.227709 1.521214 2.176759 13 H 4.920042 4.171642 2.510508 2.176565 2.283682 14 H 4.446443 4.237141 2.635664 2.174579 2.896040 15 C 4.487820 2.790135 4.636248 3.009257 2.488570 16 C 3.335501 2.526776 3.631776 2.803519 2.864356 17 C 3.980002 3.639646 2.555272 3.057393 3.202395 18 C 5.230202 4.293549 3.238842 3.303370 3.001724 19 O 5.449399 3.875007 4.421934 3.272268 2.570305 20 H 3.023765 2.681132 4.237069 3.591832 3.773819 21 H 4.299303 4.501153 2.391145 3.977761 4.251460 22 O 5.034430 2.940439 5.800927 3.661861 2.980329 23 O 6.278895 5.414006 3.498811 4.108294 3.768546 11 12 13 14 15 11 H 0.000000 12 C 2.169416 0.000000 13 H 2.899181 1.124013 0.000000 14 H 2.267491 1.126086 1.787738 0.000000 15 C 4.000005 3.656453 3.557543 4.733127 0.000000 16 C 3.856296 3.169013 3.386000 4.260526 1.494456 17 C 4.160586 2.704233 2.680522 3.780714 2.338493 18 C 4.380769 2.910363 2.309410 3.937728 2.271398 19 O 4.279301 3.485026 2.958918 4.514963 1.405328 20 H 4.534363 4.042735 4.403150 5.074788 2.242988 21 H 5.031862 3.372138 3.372369 4.327045 3.317649 22 O 4.459075 4.608580 4.541330 5.613521 1.213577 23 O 5.086992 3.402904 2.497931 4.231145 3.394100 16 17 18 19 20 16 C 0.000000 17 C 1.414024 0.000000 18 C 2.325523 1.491516 0.000000 19 O 2.363414 2.371359 1.408245 0.000000 20 H 1.094712 2.208836 3.316786 3.327472 0.000000 21 H 2.243394 1.094067 2.217165 3.307085 2.658623 22 O 2.499132 3.538048 3.394225 2.228329 2.917895 23 O 3.533505 2.503988 1.219155 2.225336 4.500928 21 22 23 21 H 0.000000 22 O 4.486021 0.000000 23 O 2.898596 4.420705 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433965 -0.333063 -0.768525 2 6 0 -1.635141 -1.244948 -0.137293 3 6 0 -1.179396 1.386124 0.401095 4 6 0 -2.244684 1.011961 -0.487473 5 1 0 -3.230390 -0.657564 -1.448668 6 1 0 -2.860872 1.804730 -0.925362 7 1 0 -0.836569 2.428014 0.492533 8 1 0 -1.639811 -2.286274 -0.500743 9 6 0 -0.856421 0.473345 1.532057 10 1 0 0.211129 0.621411 1.852659 11 1 0 -1.493737 0.788247 2.405764 12 6 0 -1.106866 -0.997732 1.236588 13 1 0 -0.164521 -1.586478 1.406208 14 1 0 -1.849782 -1.409475 1.975921 15 6 0 1.513675 1.100106 -0.213062 16 6 0 0.299747 0.742063 -1.007783 17 6 0 0.252906 -0.669453 -1.077744 18 6 0 1.389350 -1.167585 -0.250110 19 8 0 2.112028 -0.076330 0.269557 20 1 0 -0.007594 1.388798 -1.835835 21 1 0 -0.032476 -1.267324 -1.948427 22 8 0 2.060703 2.143254 0.079121 23 8 0 1.815942 -2.270547 0.046254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445295 0.8583776 0.6577255 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 469.6272949029 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) = -0.414329531159E-01 A.U. after 15 cycles Convg = 0.6678D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002463972 -0.001319392 0.037885782 2 6 0.004713875 -0.008842696 -0.046853074 3 6 -0.015814423 0.037035628 -0.003470602 4 6 0.020312724 -0.031258622 -0.003606872 5 1 0.002901758 0.007142023 -0.000535770 6 1 0.002270493 0.006235262 -0.000712131 7 1 -0.002830346 0.000394665 0.003110488 8 1 -0.002445464 -0.004124802 -0.002380435 9 6 0.000290649 -0.002292018 0.002040525 10 1 0.000141981 0.000283924 -0.000286215 11 1 -0.000260758 -0.000114803 -0.000039577 12 6 -0.003800895 0.000022577 0.001311918 13 1 -0.001378981 -0.000395233 0.000005286 14 1 0.000025260 0.000535954 0.001751211 15 6 -0.013706636 0.005559904 0.001712349 16 6 0.005151386 -0.001787579 0.003416115 17 6 -0.004730463 0.002263947 -0.001555999 18 6 -0.002510326 0.000453852 0.001824777 19 8 0.000357132 0.000879057 -0.000777906 20 1 -0.000779157 -0.003488532 0.003735598 21 1 -0.000979327 -0.000195106 0.003419447 22 8 0.013052117 -0.007123952 0.004152546 23 8 -0.002444569 0.000135940 -0.004147464 ------------------------------------------------------------------- Cartesian Forces: Max 0.046853074 RMS 0.010469228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034137957 RMS 0.004567299 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13500 -0.00730 0.00257 0.00565 0.00712 Eigenvalues --- 0.00852 0.01057 0.01176 0.01710 0.01872 Eigenvalues --- 0.02018 0.02290 0.02531 0.02603 0.02784 Eigenvalues --- 0.02908 0.03085 0.03341 0.03383 0.03537 Eigenvalues --- 0.03668 0.03800 0.03827 0.03908 0.04342 Eigenvalues --- 0.04516 0.05093 0.05201 0.05932 0.06415 Eigenvalues --- 0.07024 0.07303 0.08432 0.09849 0.10777 Eigenvalues --- 0.11256 0.12590 0.12982 0.15239 0.17673 Eigenvalues --- 0.24908 0.27056 0.28356 0.29404 0.31039 Eigenvalues --- 0.31739 0.32055 0.32234 0.32339 0.32387 Eigenvalues --- 0.33224 0.34818 0.36166 0.37059 0.37501 Eigenvalues --- 0.38341 0.40441 0.40937 0.47549 0.51966 Eigenvalues --- 0.61251 0.77065 1.00667 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R1 1 -0.60998 -0.52161 -0.20638 0.19950 0.16230 R7 D75 D83 D84 D72 1 0.16204 0.12910 -0.11724 -0.11502 0.10483 RFO step: Lambda0=8.715953969D-04 Lambda=-1.32232950D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.04677810 RMS(Int)= 0.00164812 Iteration 2 RMS(Cart)= 0.00177776 RMS(Int)= 0.00063685 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00063684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58285 0.03414 0.00000 0.11530 0.11498 2.69783 R2 2.62115 -0.00045 0.00000 0.00975 0.00943 2.63057 R3 2.07198 0.00326 0.00000 0.00243 0.00243 2.07441 R4 2.08426 0.00089 0.00000 -0.00648 -0.00648 2.07778 R5 2.82053 -0.00489 0.00000 -0.01359 -0.01407 2.80646 R6 4.13170 -0.00671 0.00000 0.04147 0.04171 4.17341 R7 2.71516 -0.02976 0.00000 -0.10476 -0.10477 2.61039 R8 2.07992 -0.00128 0.00000 0.00125 0.00125 2.08117 R9 2.81344 0.00477 0.00000 0.00349 0.00391 2.81735 R10 4.04755 -0.00775 0.00000 0.13414 0.13416 4.18172 R11 2.07002 0.00168 0.00000 0.00547 0.00547 2.07549 R12 2.12489 0.00017 0.00000 0.00059 0.00059 2.12548 R13 2.12852 0.00015 0.00000 -0.00191 -0.00191 2.12661 R14 2.87468 0.00178 0.00000 0.00507 0.00501 2.87969 R15 2.12408 -0.00019 0.00000 -0.00152 -0.00152 2.12255 R16 2.12799 0.00002 0.00000 0.00075 0.00075 2.12875 R17 2.82411 -0.00200 0.00000 -0.01756 -0.01738 2.80674 R18 2.65569 0.00312 0.00000 0.00499 0.00464 2.66033 R19 2.29333 0.01542 0.00000 0.01269 0.01269 2.30602 R20 2.67212 0.00640 0.00000 -0.00659 -0.00577 2.66634 R21 2.06871 -0.00009 0.00000 -0.00249 -0.00249 2.06622 R22 2.81856 -0.00096 0.00000 0.00539 0.00549 2.82404 R23 2.06749 -0.00020 0.00000 0.00138 0.00138 2.06887 R24 2.66120 0.00160 0.00000 0.00359 0.00319 2.66439 R25 2.30387 0.00477 0.00000 0.00655 0.00655 2.31042 A1 2.06420 -0.00250 0.00000 0.00697 0.00619 2.07038 A2 2.11013 0.00240 0.00000 -0.00964 -0.00920 2.10092 A3 2.10808 0.00024 0.00000 0.00261 0.00298 2.11106 A4 2.06603 0.00533 0.00000 0.03361 0.03333 2.09937 A5 2.11937 -0.00566 0.00000 -0.04271 -0.04292 2.07645 A6 1.70161 -0.00687 0.00000 -0.00641 -0.00579 1.69581 A7 2.05015 -0.00002 0.00000 0.00509 0.00570 2.05585 A8 1.68145 0.00050 0.00000 -0.02710 -0.02698 1.65447 A9 1.61751 0.00741 0.00000 0.04409 0.04405 1.66156 A10 2.12802 -0.00543 0.00000 -0.02398 -0.02381 2.10420 A11 2.06119 0.00481 0.00000 0.05102 0.05075 2.11194 A12 1.59772 0.00219 0.00000 0.03000 0.03059 1.62831 A13 2.03721 -0.00042 0.00000 -0.01190 -0.01306 2.02415 A14 1.69531 -0.00087 0.00000 -0.04864 -0.04877 1.64654 A15 1.73707 0.00147 0.00000 -0.02375 -0.02495 1.71211 A16 2.07033 0.00218 0.00000 -0.02148 -0.02222 2.04811 A17 2.14603 -0.00357 0.00000 -0.07698 -0.07687 2.06916 A18 2.06669 0.00136 0.00000 0.09904 0.09905 2.16575 A19 1.91965 0.00035 0.00000 -0.00529 -0.00488 1.91477 A20 1.87035 -0.00237 0.00000 0.00805 0.00815 1.87850 A21 1.99284 0.00351 0.00000 -0.00392 -0.00483 1.98801 A22 1.85377 0.00067 0.00000 0.00160 0.00149 1.85525 A23 1.91668 -0.00278 0.00000 -0.00283 -0.00263 1.91405 A24 1.90484 0.00049 0.00000 0.00315 0.00344 1.90829 A25 1.97929 -0.00431 0.00000 -0.00536 -0.00722 1.97208 A26 1.92718 0.00020 0.00000 0.00831 0.00874 1.93592 A27 1.88628 0.00205 0.00000 -0.00842 -0.00776 1.87852 A28 1.91685 0.00206 0.00000 0.00503 0.00571 1.92256 A29 1.91206 0.00082 0.00000 -0.00330 -0.00295 1.90911 A30 1.83642 -0.00053 0.00000 0.00410 0.00385 1.84027 A31 1.90489 -0.00018 0.00000 -0.00360 -0.00327 1.90162 A32 2.34635 -0.00016 0.00000 0.00560 0.00544 2.35179 A33 2.03193 0.00034 0.00000 -0.00199 -0.00216 2.02977 A34 1.71037 0.00125 0.00000 0.00340 0.00335 1.71372 A35 1.88582 0.00051 0.00000 -0.02135 -0.02105 1.86477 A36 1.69715 -0.00404 0.00000 -0.07966 -0.07839 1.61876 A37 1.86751 -0.00141 0.00000 0.01108 0.01043 1.87793 A38 2.08146 0.00000 0.00000 0.00654 0.00386 2.08532 A39 2.14481 0.00303 0.00000 0.04759 0.04502 2.18983 A40 1.84426 -0.00009 0.00000 0.00440 0.00450 1.84876 A41 1.90856 -0.00358 0.00000 -0.00299 -0.00311 1.90545 A42 1.54402 0.00181 0.00000 0.04596 0.04610 1.59012 A43 1.85531 0.00199 0.00000 -0.00259 -0.00267 1.85264 A44 2.20621 -0.00128 0.00000 -0.01876 -0.01938 2.18683 A45 2.04636 0.00004 0.00000 -0.01064 -0.01126 2.03510 A46 1.91450 -0.00237 0.00000 -0.00586 -0.00575 1.90875 A47 2.35131 0.00045 0.00000 -0.00373 -0.00390 2.34741 A48 2.01727 0.00192 0.00000 0.00991 0.00974 2.02700 A49 1.87913 0.00206 0.00000 0.00322 0.00286 1.88199 D1 -2.93100 0.00147 0.00000 0.00365 0.00389 -2.92711 D2 0.54557 0.00262 0.00000 0.01586 0.01560 0.56116 D3 -1.16125 -0.00062 0.00000 -0.02338 -0.02328 -1.18453 D4 0.25275 -0.00246 0.00000 0.00493 0.00471 0.25746 D5 -2.55386 -0.00131 0.00000 0.01714 0.01641 -2.53745 D6 2.02251 -0.00455 0.00000 -0.02210 -0.02246 2.00004 D7 0.05164 -0.00090 0.00000 0.02076 0.02082 0.07245 D8 -3.10787 -0.00307 0.00000 0.06022 0.05793 -3.04993 D9 -3.13207 0.00308 0.00000 0.01917 0.01969 -3.11238 D10 -0.00839 0.00091 0.00000 0.05863 0.05680 0.04842 D11 -0.55287 0.00112 0.00000 -0.07204 -0.07134 -0.62421 D12 -2.71265 0.00142 0.00000 -0.08110 -0.08023 -2.79288 D13 1.57053 0.00080 0.00000 -0.08569 -0.08507 1.48546 D14 2.92079 0.00126 0.00000 -0.06529 -0.06533 2.85545 D15 0.76100 0.00157 0.00000 -0.07435 -0.07423 0.68678 D16 -1.23901 0.00095 0.00000 -0.07893 -0.07906 -1.31807 D17 1.20055 -0.00326 0.00000 -0.05869 -0.05922 1.14133 D18 -0.95924 -0.00295 0.00000 -0.06775 -0.06811 -1.02735 D19 -2.95925 -0.00357 0.00000 -0.07233 -0.07295 -3.03219 D20 0.80884 -0.00300 0.00000 -0.03280 -0.03242 0.77642 D21 2.79935 -0.00241 0.00000 -0.03494 -0.03468 2.76467 D22 -1.41691 -0.00224 0.00000 -0.02913 -0.02911 -1.44602 D23 2.89966 0.00119 0.00000 -0.00535 -0.00491 2.89475 D24 -1.39302 0.00178 0.00000 -0.00749 -0.00716 -1.40018 D25 0.67391 0.00195 0.00000 -0.00168 -0.00159 0.67231 D26 -1.32373 0.00234 0.00000 0.00341 0.00385 -1.31988 D27 0.66678 0.00293 0.00000 0.00127 0.00160 0.66838 D28 2.73370 0.00310 0.00000 0.00708 0.00717 2.74087 D29 2.90324 0.00170 0.00000 -0.05944 -0.05884 2.84440 D30 -0.22127 0.00383 0.00000 -0.09532 -0.09629 -0.31756 D31 -0.60572 -0.00150 0.00000 -0.01415 -0.01436 -0.62008 D32 2.55296 0.00063 0.00000 -0.05003 -0.05182 2.50115 D33 1.16855 0.00205 0.00000 -0.01773 -0.01728 1.15127 D34 -1.95596 0.00417 0.00000 -0.05361 -0.05473 -2.01069 D35 2.71161 0.00399 0.00000 -0.05159 -0.05172 2.65989 D36 -1.56370 0.00366 0.00000 -0.04801 -0.04803 -1.61173 D37 0.54791 0.00480 0.00000 -0.04079 -0.04094 0.50697 D38 -0.77825 -0.00018 0.00000 -0.01212 -0.01226 -0.79051 D39 1.22962 -0.00051 0.00000 -0.00854 -0.00856 1.22105 D40 -2.94195 0.00063 0.00000 -0.00131 -0.00148 -2.94343 D41 1.01998 -0.00049 0.00000 -0.08499 -0.08473 0.93525 D42 3.02785 -0.00083 0.00000 -0.08141 -0.08104 2.94681 D43 -1.14372 0.00031 0.00000 -0.07418 -0.07396 -1.21768 D44 3.12453 -0.00479 0.00000 -0.04642 -0.04643 3.07810 D45 -1.22354 -0.00568 0.00000 -0.03887 -0.03958 -1.26312 D46 1.01230 -0.00412 0.00000 -0.03485 -0.03399 0.97831 D47 0.98743 0.00044 0.00000 -0.02164 -0.02130 0.96613 D48 2.92254 -0.00045 0.00000 -0.01409 -0.01445 2.90809 D49 -1.12480 0.00112 0.00000 -0.01007 -0.00886 -1.13366 D50 -1.08463 0.00076 0.00000 0.00896 0.00819 -1.07644 D51 0.85048 -0.00013 0.00000 0.01651 0.01504 0.86552 D52 3.08632 0.00143 0.00000 0.02053 0.02063 3.10695 D53 -0.00287 0.00218 0.00000 0.11153 0.11190 0.10903 D54 2.16254 0.00089 0.00000 0.12238 0.12245 2.28500 D55 -2.11178 0.00187 0.00000 0.12827 0.12862 -1.98317 D56 -2.16817 0.00131 0.00000 0.12364 0.12388 -2.04429 D57 -0.00275 0.00002 0.00000 0.13449 0.13443 0.13168 D58 2.00611 0.00100 0.00000 0.14038 0.14060 2.14670 D59 2.08949 0.00180 0.00000 0.12151 0.12161 2.21110 D60 -2.02828 0.00051 0.00000 0.13235 0.13217 -1.89611 D61 -0.01942 0.00149 0.00000 0.13824 0.13833 0.11891 D62 1.86831 0.00178 0.00000 0.00761 0.00770 1.87601 D63 -0.08163 0.00114 0.00000 0.02635 0.02633 -0.05530 D64 -2.61758 -0.00221 0.00000 -0.08240 -0.08137 -2.69895 D65 -1.27968 0.00169 0.00000 0.01072 0.01054 -1.26914 D66 3.05357 0.00105 0.00000 0.02947 0.02917 3.08274 D67 0.51762 -0.00230 0.00000 -0.07929 -0.07854 0.43909 D68 0.06516 -0.00091 0.00000 -0.03537 -0.03526 0.02989 D69 -3.07134 -0.00084 0.00000 -0.03789 -0.03755 -3.10888 D70 0.26372 -0.00481 0.00000 -0.00926 -0.00913 0.25459 D71 -1.76336 -0.00159 0.00000 -0.00673 -0.00644 -1.76981 D72 2.00767 -0.00303 0.00000 0.04668 0.04633 2.05400 D73 2.08991 -0.00378 0.00000 -0.00938 -0.00963 2.08029 D74 0.06284 -0.00057 0.00000 -0.00685 -0.00695 0.05589 D75 -2.44932 -0.00201 0.00000 0.04656 0.04583 -2.40349 D76 -1.68455 -0.00167 0.00000 0.08593 0.08746 -1.59708 D77 2.57156 0.00155 0.00000 0.08847 0.09014 2.66171 D78 0.05941 0.00011 0.00000 0.14187 0.14292 0.20233 D79 -2.00875 0.00081 0.00000 -0.01648 -0.01640 -2.02515 D80 1.15024 0.00065 0.00000 -0.04145 -0.04151 1.10873 D81 -0.02540 0.00003 0.00000 -0.01411 -0.01401 -0.03941 D82 3.13359 -0.00014 0.00000 -0.03908 -0.03912 3.09447 D83 2.55413 0.00066 0.00000 -0.06555 -0.06522 2.48892 D84 -0.57006 0.00050 0.00000 -0.09053 -0.09033 -0.66039 D85 -0.02571 0.00064 0.00000 0.03099 0.03084 0.00512 D86 3.10217 0.00077 0.00000 0.05054 0.05067 -3.13034 Item Value Threshold Converged? Maximum Force 0.034138 0.000450 NO RMS Force 0.004567 0.000300 NO Maximum Displacement 0.219595 0.001800 NO RMS Displacement 0.046768 0.001200 NO Predicted change in Energy=-8.092960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502195 2.240435 2.511202 2 6 0 -2.752613 1.731504 1.201084 3 6 0 -0.726439 0.679811 2.665458 4 6 0 -1.488581 1.661002 3.269237 5 1 0 -3.125853 3.044531 2.922896 6 1 0 -1.354073 1.993258 4.307401 7 1 0 0.244915 0.383678 3.091670 8 1 0 -3.397996 2.286103 0.504785 9 6 0 -1.333955 -0.277636 1.697504 10 1 0 -0.551375 -0.629744 0.970412 11 1 0 -1.659469 -1.186489 2.275819 12 6 0 -2.525407 0.288303 0.934407 13 1 0 -2.406075 0.097734 -0.166064 14 1 0 -3.459198 -0.265386 1.235122 15 6 0 1.086004 1.140714 0.534333 16 6 0 0.154729 2.085986 1.201558 17 6 0 -0.862947 2.405569 0.277959 18 6 0 -0.591441 1.583958 -0.940454 19 8 0 0.591162 0.840522 -0.748973 20 1 0 0.531025 2.748813 1.985506 21 1 0 -1.275825 3.405965 0.112667 22 8 0 2.134960 0.602316 0.848864 23 8 0 -1.158981 1.426695 -2.011887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427631 0.000000 3 C 2.369104 2.712164 0.000000 4 C 1.392040 2.424873 1.381356 0.000000 5 H 1.097730 2.197267 3.378663 2.171351 0.000000 6 H 2.146069 3.416670 2.194320 1.098303 2.482184 7 H 3.366171 3.791587 1.101309 2.160577 4.297756 8 H 2.197784 1.099514 3.792875 3.417428 2.548830 9 C 2.892676 2.509117 1.490878 2.500515 3.968536 10 H 3.797059 3.236379 2.149131 3.377939 4.892895 11 H 3.536864 3.296165 2.122602 3.020644 4.524437 12 C 2.509510 1.485116 2.527074 2.900128 3.451292 13 H 3.430475 2.158330 3.343278 3.884186 4.329361 14 H 2.970417 2.118488 3.226024 3.425191 3.730315 15 C 4.241764 3.940631 2.835326 3.791950 5.202835 16 C 2.966186 2.928873 2.212869 2.675140 3.826752 17 C 2.775207 2.208476 2.949073 3.145401 3.539026 18 C 3.999484 3.046083 3.719988 4.304916 4.845822 19 O 4.707160 3.972079 3.663365 4.598319 5.670669 20 H 3.120132 3.525977 2.514820 2.628708 3.786674 21 H 2.935202 2.483823 3.774981 3.613045 3.383877 22 O 5.191339 5.028668 3.390225 4.484314 6.159722 23 O 4.787977 3.599410 4.756310 5.296584 5.553202 6 7 8 9 10 6 H 0.000000 7 H 2.574006 0.000000 8 H 4.327039 4.856130 0.000000 9 C 3.459613 2.207684 3.500800 0.000000 10 H 4.319717 2.482104 4.101490 1.124755 0.000000 11 H 3.785681 2.599561 4.268247 1.125353 1.800534 12 C 3.956764 3.512487 2.221980 1.523864 2.177362 13 H 4.971077 4.209792 2.494575 2.182483 2.293624 14 H 4.355677 4.193866 2.654663 2.174995 2.942493 15 C 4.573493 2.796517 4.628071 3.036592 2.450652 16 C 3.454177 2.545292 3.625933 2.837050 2.815528 17 C 4.080148 3.637633 2.547979 3.071897 3.128848 18 C 5.318751 4.289311 3.233956 3.312957 2.924634 19 O 5.538922 3.883187 4.424364 3.307810 2.534434 20 H 3.084745 2.626656 4.224196 3.566580 3.690075 21 H 4.426924 4.507918 2.431349 4.010487 4.188973 22 O 5.105834 2.941131 5.793715 3.678027 2.957895 23 O 6.347633 5.394915 3.476406 4.085944 3.673177 11 12 13 14 15 11 H 0.000000 12 C 2.173533 0.000000 13 H 2.858224 1.123207 0.000000 14 H 2.273875 1.126484 1.790041 0.000000 15 C 3.998283 3.732151 3.711197 4.809063 0.000000 16 C 3.892870 3.238234 3.518700 4.311675 1.485261 17 C 4.186738 2.770833 2.811495 3.845866 2.337519 18 C 4.377267 2.988988 2.470109 4.046880 2.277122 19 O 4.280594 3.584930 3.142443 4.643823 1.407785 20 H 4.513219 4.062105 4.503780 5.056714 2.236042 21 H 5.090878 3.457822 3.507072 4.416542 3.299606 22 O 4.430994 4.671717 4.680351 5.674214 1.220291 23 O 5.046150 3.441468 2.593924 4.324026 3.406608 16 17 18 19 20 16 C 0.000000 17 C 1.410968 0.000000 18 C 2.323148 1.494420 0.000000 19 O 2.355043 2.370316 1.409933 0.000000 20 H 1.093396 2.230849 3.343360 3.335051 0.000000 21 H 2.230361 1.094797 2.212952 3.287790 2.684041 22 O 2.499397 3.544728 3.405663 2.234533 2.910673 23 O 3.533656 2.507833 1.222621 2.236415 4.536878 21 22 23 21 H 0.000000 22 O 4.476146 0.000000 23 O 2.906010 4.439994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434754 -0.299960 -0.805250 2 6 0 -1.607660 -1.279064 -0.176443 3 6 0 -1.244047 1.341744 0.419364 4 6 0 -2.267982 1.037309 -0.456434 5 1 0 -3.212221 -0.604928 -1.517676 6 1 0 -2.961806 1.779245 -0.874057 7 1 0 -0.881123 2.376800 0.518493 8 1 0 -1.569392 -2.306123 -0.567105 9 6 0 -0.879360 0.412999 1.527133 10 1 0 0.206774 0.542851 1.788908 11 1 0 -1.463004 0.723093 2.437969 12 6 0 -1.161626 -1.053071 1.221967 13 1 0 -0.260091 -1.678752 1.461452 14 1 0 -1.976057 -1.426958 1.904519 15 6 0 1.514278 1.125413 -0.200250 16 6 0 0.331920 0.748483 -1.016310 17 6 0 0.301408 -0.659786 -1.098027 18 6 0 1.434634 -1.149634 -0.255924 19 8 0 2.142603 -0.046184 0.262815 20 1 0 -0.034061 1.436566 -1.783195 21 1 0 0.076875 -1.236302 -2.001241 22 8 0 2.027870 2.181526 0.131352 23 8 0 1.848681 -2.254353 0.064955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351498 0.8443882 0.6484966 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 467.9293366647 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) = -0.412935067907E-01 A.U. after 15 cycles Convg = 0.6239D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020119092 -0.017325369 -0.029787284 2 6 0.018007766 0.017106653 0.023056059 3 6 0.016652985 -0.005627654 -0.008975653 4 6 -0.017371716 0.003335917 0.002682923 5 1 0.003980723 0.004643045 -0.003450977 6 1 0.009433887 0.003357559 -0.001387228 7 1 -0.000435410 -0.003029422 0.002608943 8 1 -0.002068784 -0.001498833 0.001664114 9 6 0.000437079 0.001635134 -0.001048365 10 1 -0.000145855 -0.000335989 0.000049440 11 1 -0.000301804 0.000461971 0.000431212 12 6 -0.000271649 -0.000962803 0.002078325 13 1 0.000808743 0.001018924 -0.000591480 14 1 -0.000044198 0.000156524 0.001216052 15 6 -0.002170716 -0.003065717 0.001804638 16 6 -0.000189447 0.003539721 0.001002868 17 6 0.005589931 0.003339816 0.001267664 18 6 -0.006554945 -0.004434084 -0.001463211 19 8 -0.001196822 0.000727322 -0.002126820 20 1 -0.002083221 -0.001748947 0.001778138 21 1 -0.005673886 -0.001865717 0.005250393 22 8 0.000445316 -0.000461503 0.000037559 23 8 0.003271116 0.001033450 0.003902689 ------------------------------------------------------------------- Cartesian Forces: Max 0.029787284 RMS 0.007506747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032000314 RMS 0.003332944 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13575 -0.01544 0.00199 0.00578 0.00797 Eigenvalues --- 0.00853 0.01165 0.01413 0.01723 0.01910 Eigenvalues --- 0.02018 0.02420 0.02521 0.02602 0.02894 Eigenvalues --- 0.02913 0.03176 0.03301 0.03365 0.03495 Eigenvalues --- 0.03660 0.03789 0.03854 0.03897 0.04335 Eigenvalues --- 0.04473 0.05105 0.05478 0.06075 0.06413 Eigenvalues --- 0.07027 0.07308 0.08439 0.09948 0.10828 Eigenvalues --- 0.11399 0.12554 0.12988 0.15200 0.17758 Eigenvalues --- 0.26051 0.27912 0.28756 0.29693 0.31213 Eigenvalues --- 0.31742 0.32059 0.32234 0.32339 0.32387 Eigenvalues --- 0.33226 0.34959 0.36485 0.37445 0.37839 Eigenvalues --- 0.38339 0.40370 0.42490 0.47569 0.51965 Eigenvalues --- 0.61391 0.77251 1.00696 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R1 1 0.60839 0.52334 0.20743 -0.19837 -0.17024 R7 D75 D83 D84 D72 1 -0.16175 -0.12789 0.11651 0.11290 -0.10072 RFO step: Lambda0=5.519495165D-06 Lambda=-2.06207955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.06733280 RMS(Int)= 0.00293465 Iteration 2 RMS(Cart)= 0.00291077 RMS(Int)= 0.00140156 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00140155 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69783 -0.03200 0.00000 -0.13604 -0.13627 2.56156 R2 2.63057 0.00522 0.00000 0.03476 0.03413 2.66471 R3 2.07441 -0.00015 0.00000 0.00493 0.00493 2.07934 R4 2.07778 -0.00060 0.00000 0.00467 0.00467 2.08245 R5 2.80646 0.00132 0.00000 0.02028 0.01952 2.82598 R6 4.17341 -0.00675 0.00000 -0.10175 -0.10186 4.07155 R7 2.61039 0.00879 0.00000 0.03776 0.03722 2.64761 R8 2.08117 0.00144 0.00000 0.00032 0.00032 2.08150 R9 2.81735 -0.00335 0.00000 -0.01919 -0.01862 2.79873 R10 4.18172 -0.00647 0.00000 0.00610 0.00654 4.18826 R11 2.07549 0.00086 0.00000 0.00124 0.00124 2.07673 R12 2.12548 -0.00003 0.00000 0.00189 0.00189 2.12737 R13 2.12661 -0.00006 0.00000 -0.00126 -0.00126 2.12535 R14 2.87969 -0.00052 0.00000 -0.00059 -0.00029 2.87940 R15 2.12255 0.00049 0.00000 -0.00043 -0.00043 2.12213 R16 2.12875 0.00028 0.00000 0.00159 0.00159 2.13034 R17 2.80674 0.00042 0.00000 -0.00273 -0.00194 2.80480 R18 2.66033 0.00109 0.00000 0.00818 0.00749 2.66782 R19 2.30602 0.00060 0.00000 0.00445 0.00445 2.31047 R20 2.66634 -0.00290 0.00000 -0.00896 -0.00705 2.65929 R21 2.06622 -0.00050 0.00000 -0.00407 -0.00407 2.06215 R22 2.82404 -0.00030 0.00000 0.00010 0.00001 2.82405 R23 2.06887 -0.00036 0.00000 -0.00217 -0.00217 2.06670 R24 2.66439 -0.00108 0.00000 0.00064 -0.00059 2.66380 R25 2.31042 -0.00507 0.00000 -0.00311 -0.00311 2.30731 A1 2.07038 0.00287 0.00000 -0.01473 -0.01574 2.05465 A2 2.10092 -0.00232 0.00000 0.04431 0.04146 2.14239 A3 2.11106 -0.00042 0.00000 -0.02517 -0.02731 2.08375 A4 2.09937 -0.00268 0.00000 0.00243 0.00112 2.10048 A5 2.07645 0.00240 0.00000 0.00218 0.00331 2.07976 A6 1.69581 0.00065 0.00000 -0.02709 -0.02789 1.66793 A7 2.05585 -0.00018 0.00000 -0.01670 -0.01679 2.03905 A8 1.65447 0.00065 0.00000 -0.00859 -0.00749 1.64698 A9 1.66156 0.00003 0.00000 0.07223 0.07092 1.73248 A10 2.10420 0.00349 0.00000 0.00858 0.00836 2.11256 A11 2.11194 -0.00387 0.00000 -0.01154 -0.01179 2.10016 A12 1.62831 -0.00469 0.00000 -0.06246 -0.06121 1.56711 A13 2.02415 0.00050 0.00000 0.00960 0.00960 2.03375 A14 1.64654 0.00101 0.00000 0.01189 0.01211 1.65865 A15 1.71211 0.00362 0.00000 0.03192 0.03068 1.74279 A16 2.04811 -0.00122 0.00000 0.01568 0.01490 2.06301 A17 2.06916 0.00558 0.00000 0.07587 0.07350 2.14266 A18 2.16575 -0.00430 0.00000 -0.08979 -0.09108 2.07467 A19 1.91477 0.00024 0.00000 0.00012 -0.00007 1.91470 A20 1.87850 0.00139 0.00000 0.01182 0.01237 1.89087 A21 1.98801 -0.00275 0.00000 -0.02083 -0.02143 1.96658 A22 1.85525 -0.00033 0.00000 -0.00220 -0.00233 1.85293 A23 1.91405 0.00132 0.00000 0.00340 0.00367 1.91772 A24 1.90829 0.00028 0.00000 0.00907 0.00913 1.91741 A25 1.97208 0.00233 0.00000 0.01128 0.00876 1.98084 A26 1.93592 -0.00031 0.00000 -0.00176 -0.00070 1.93522 A27 1.87852 -0.00168 0.00000 -0.02055 -0.02018 1.85834 A28 1.92256 -0.00168 0.00000 0.00498 0.00490 1.92746 A29 1.90911 0.00023 0.00000 -0.01449 -0.01296 1.89615 A30 1.84027 0.00104 0.00000 0.02020 0.01987 1.86014 A31 1.90162 -0.00101 0.00000 -0.00677 -0.00543 1.89620 A32 2.35179 0.00073 0.00000 0.00749 0.00677 2.35856 A33 2.02977 0.00029 0.00000 -0.00068 -0.00141 2.02836 A34 1.71372 -0.00305 0.00000 -0.05390 -0.05365 1.66007 A35 1.86477 -0.00064 0.00000 -0.01803 -0.01805 1.84672 A36 1.61876 0.00104 0.00000 -0.08226 -0.07993 1.53883 A37 1.87793 0.00107 0.00000 0.00623 0.00396 1.88189 A38 2.08532 0.00119 0.00000 0.04388 0.03692 2.12224 A39 2.18983 -0.00097 0.00000 0.03483 0.02993 2.21976 A40 1.84876 0.00126 0.00000 0.02323 0.02250 1.87126 A41 1.90545 -0.00136 0.00000 -0.07027 -0.07004 1.83540 A42 1.59012 -0.00322 0.00000 -0.03750 -0.03652 1.55360 A43 1.85264 -0.00028 0.00000 0.00150 0.00191 1.85455 A44 2.18683 0.00097 0.00000 0.01352 0.01267 2.19950 A45 2.03510 0.00166 0.00000 0.04023 0.03723 2.07233 A46 1.90875 0.00071 0.00000 -0.00397 -0.00391 1.90483 A47 2.34741 0.00030 0.00000 0.00506 0.00498 2.35239 A48 2.02700 -0.00100 0.00000 -0.00118 -0.00127 2.02573 A49 1.88199 -0.00048 0.00000 0.00306 0.00226 1.88425 D1 -2.92711 -0.00052 0.00000 -0.02217 -0.02211 -2.94922 D2 0.56116 0.00098 0.00000 0.02041 0.01933 0.58049 D3 -1.18453 0.00003 0.00000 -0.04840 -0.04772 -1.23225 D4 0.25746 -0.00397 0.00000 -0.13765 -0.14006 0.11740 D5 -2.53745 -0.00247 0.00000 -0.09507 -0.09861 -2.63606 D6 2.00004 -0.00342 0.00000 -0.16388 -0.16566 1.83438 D7 0.07245 -0.00069 0.00000 0.01811 0.01894 0.09139 D8 -3.04993 -0.00355 0.00000 -0.07811 -0.08237 -3.13231 D9 -3.11238 0.00274 0.00000 0.13607 0.13453 -2.97785 D10 0.04842 -0.00012 0.00000 0.03985 0.03322 0.08164 D11 -0.62421 -0.00245 0.00000 -0.09709 -0.09770 -0.72190 D12 -2.79288 -0.00173 0.00000 -0.11078 -0.11032 -2.90320 D13 1.48546 -0.00185 0.00000 -0.12227 -0.12216 1.36330 D14 2.85545 -0.00047 0.00000 -0.05925 -0.06107 2.79439 D15 0.68678 0.00025 0.00000 -0.07294 -0.07369 0.61309 D16 -1.31807 0.00013 0.00000 -0.08443 -0.08553 -1.40360 D17 1.14133 -0.00119 0.00000 -0.08603 -0.08747 1.05386 D18 -1.02735 -0.00047 0.00000 -0.09972 -0.10009 -1.12743 D19 -3.03219 -0.00059 0.00000 -0.11121 -0.11193 3.13906 D20 0.77642 0.00326 0.00000 0.04812 0.04852 0.82493 D21 2.76467 0.00294 0.00000 0.02885 0.02910 2.79377 D22 -1.44602 0.00313 0.00000 0.04207 0.04354 -1.40249 D23 2.89475 0.00076 0.00000 0.04416 0.04381 2.93857 D24 -1.40018 0.00044 0.00000 0.02489 0.02440 -1.37578 D25 0.67231 0.00063 0.00000 0.03812 0.03884 0.71115 D26 -1.31988 0.00068 0.00000 0.03640 0.03657 -1.28331 D27 0.66838 0.00036 0.00000 0.01713 0.01715 0.68553 D28 2.74087 0.00055 0.00000 0.03036 0.03159 2.77246 D29 2.84440 0.00018 0.00000 -0.02038 -0.01878 2.82562 D30 -0.31756 0.00334 0.00000 0.08375 0.08043 -0.23714 D31 -0.62008 0.00072 0.00000 0.00564 0.00634 -0.61374 D32 2.50115 0.00388 0.00000 0.10977 0.10554 2.60669 D33 1.15127 0.00137 0.00000 0.00220 0.00320 1.15447 D34 -2.01069 0.00452 0.00000 0.10633 0.10241 -1.90829 D35 2.65989 -0.00225 0.00000 -0.09364 -0.09332 2.56658 D36 -1.61173 -0.00175 0.00000 -0.08973 -0.08930 -1.70104 D37 0.50697 -0.00218 0.00000 -0.08318 -0.08287 0.42410 D38 -0.79051 -0.00116 0.00000 -0.06871 -0.06929 -0.85979 D39 1.22105 -0.00066 0.00000 -0.06480 -0.06528 1.15578 D40 -2.94343 -0.00109 0.00000 -0.05825 -0.05884 -3.00228 D41 0.93525 0.00197 0.00000 -0.03666 -0.03692 0.89833 D42 2.94681 0.00246 0.00000 -0.03275 -0.03290 2.91390 D43 -1.21768 0.00204 0.00000 -0.02620 -0.02647 -1.24415 D44 3.07810 0.00406 0.00000 0.03823 0.03860 3.11670 D45 -1.26312 0.00387 0.00000 0.01951 0.01940 -1.24372 D46 0.97831 0.00306 0.00000 0.01703 0.01673 0.99504 D47 0.96613 0.00100 0.00000 0.03592 0.03606 1.00218 D48 2.90809 0.00082 0.00000 0.01721 0.01686 2.92495 D49 -1.13366 0.00001 0.00000 0.01472 0.01419 -1.11947 D50 -1.07644 -0.00029 0.00000 0.01871 0.01815 -1.05829 D51 0.86552 -0.00047 0.00000 0.00000 -0.00104 0.86448 D52 3.10695 -0.00128 0.00000 -0.00249 -0.00371 3.10324 D53 0.10903 -0.00119 0.00000 0.09548 0.09521 0.20423 D54 2.28500 -0.00117 0.00000 0.10535 0.10470 2.38970 D55 -1.98317 -0.00074 0.00000 0.12419 0.12392 -1.85925 D56 -2.04429 -0.00053 0.00000 0.10772 0.10773 -1.93656 D57 0.13168 -0.00051 0.00000 0.11758 0.11723 0.24891 D58 2.14670 -0.00008 0.00000 0.13642 0.13644 2.28315 D59 2.21110 -0.00105 0.00000 0.10326 0.10316 2.31427 D60 -1.89611 -0.00103 0.00000 0.11312 0.11266 -1.78345 D61 0.11891 -0.00060 0.00000 0.13196 0.13187 0.25079 D62 1.87601 -0.00116 0.00000 -0.01926 -0.01888 1.85714 D63 -0.05530 0.00045 0.00000 0.01979 0.02003 -0.03527 D64 -2.69895 -0.00148 0.00000 -0.13756 -0.13891 -2.83786 D65 -1.26914 -0.00069 0.00000 -0.00272 -0.00219 -1.27133 D66 3.08274 0.00092 0.00000 0.03632 0.03671 3.11945 D67 0.43909 -0.00101 0.00000 -0.12102 -0.12223 0.31686 D68 0.02989 -0.00092 0.00000 -0.04239 -0.04273 -0.01283 D69 -3.10888 -0.00129 0.00000 -0.05551 -0.05587 3.11843 D70 0.25459 0.00231 0.00000 0.00655 0.00648 0.26106 D71 -1.76981 0.00340 0.00000 0.07509 0.07508 -1.69473 D72 2.05400 -0.00046 0.00000 -0.01788 -0.01768 2.03632 D73 2.08029 -0.00095 0.00000 -0.05876 -0.05892 2.02137 D74 0.05589 0.00014 0.00000 0.00979 0.00968 0.06557 D75 -2.40349 -0.00372 0.00000 -0.08319 -0.08307 -2.48656 D76 -1.59708 0.00197 0.00000 0.11307 0.11338 -1.48371 D77 2.66171 0.00306 0.00000 0.18162 0.18198 2.84369 D78 0.20233 -0.00080 0.00000 0.08864 0.08922 0.29155 D79 -2.02515 -0.00136 0.00000 -0.03058 -0.03098 -2.05612 D80 1.10873 -0.00085 0.00000 -0.04746 -0.04806 1.06068 D81 -0.03941 -0.00068 0.00000 -0.03592 -0.03612 -0.07553 D82 3.09447 -0.00017 0.00000 -0.05279 -0.05320 3.04127 D83 2.48892 0.00256 0.00000 0.03719 0.03875 2.52766 D84 -0.66039 0.00308 0.00000 0.02032 0.02167 -0.63872 D85 0.00512 0.00096 0.00000 0.04841 0.04875 0.05387 D86 -3.13034 0.00055 0.00000 0.06178 0.06221 -3.06813 Item Value Threshold Converged? Maximum Force 0.032000 0.000450 NO RMS Force 0.003333 0.000300 NO Maximum Displacement 0.287142 0.001800 NO RMS Displacement 0.067522 0.001200 NO Predicted change in Energy=-1.488504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505701 2.249959 2.402829 2 6 0 -2.714849 1.734004 1.166915 3 6 0 -0.719254 0.645625 2.633768 4 6 0 -1.507479 1.655151 3.201668 5 1 0 -3.030032 3.144563 2.770947 6 1 0 -1.274968 2.001047 4.218531 7 1 0 0.242948 0.355156 3.084382 8 1 0 -3.348265 2.268195 0.440419 9 6 0 -1.306497 -0.302813 1.659581 10 1 0 -0.527790 -0.600680 0.903128 11 1 0 -1.587193 -1.244168 2.207286 12 6 0 -2.528190 0.266372 0.948812 13 1 0 -2.491253 0.026173 -0.147558 14 1 0 -3.450140 -0.237399 1.357576 15 6 0 1.071408 1.161589 0.577323 16 6 0 0.158722 2.127240 1.238742 17 6 0 -0.863760 2.447739 0.326533 18 6 0 -0.629175 1.598166 -0.880321 19 8 0 0.567019 0.872325 -0.709127 20 1 0 0.472759 2.707419 2.107982 21 1 0 -1.324142 3.431124 0.195868 22 8 0 2.102410 0.586369 0.895164 23 8 0 -1.236207 1.394486 -1.919942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355520 0.000000 3 C 2.412180 2.705296 0.000000 4 C 1.410102 2.367315 1.401054 0.000000 5 H 1.100341 2.159151 3.406348 2.173025 0.000000 6 H 2.207586 3.384808 2.158115 1.098961 2.546248 7 H 3.407325 3.785031 1.101480 2.183515 4.311779 8 H 2.135719 1.101986 3.788827 3.374731 2.510110 9 C 2.916703 2.524837 1.481023 2.500410 4.011248 10 H 3.779865 3.209916 2.141272 3.366281 4.876147 11 H 3.618124 3.350148 2.122857 3.066138 4.654080 12 C 2.459530 1.495444 2.501031 2.836533 3.443255 13 H 3.383770 2.166684 3.355514 3.852102 4.304917 14 H 2.858578 2.112684 3.141041 3.279688 3.689415 15 C 4.160857 3.874406 2.775185 3.712337 5.056282 16 C 2.910208 2.901242 2.216330 2.617665 3.681134 17 C 2.654447 2.154574 2.931182 3.051060 3.339679 18 C 3.837351 2.925691 3.642014 4.175800 4.635431 19 O 4.585167 3.877200 3.588988 4.495628 5.496613 20 H 3.027777 3.463234 2.438923 2.494947 3.591680 21 H 2.768016 2.399420 3.750767 3.496074 3.102130 22 O 5.125942 4.959527 3.314822 4.415151 6.033646 23 O 4.585825 3.439526 4.643738 5.135408 5.318366 6 7 8 9 10 6 H 0.000000 7 H 2.509845 0.000000 8 H 4.317876 4.852532 0.000000 9 C 3.443398 2.205393 3.502179 0.000000 10 H 4.280088 2.503103 4.049645 1.125757 0.000000 11 H 3.830667 2.583902 4.308119 1.124687 1.799232 12 C 3.907777 3.499678 2.222225 1.523712 2.180703 13 H 4.943905 4.246118 2.471204 2.185779 2.313455 14 H 4.234038 4.119694 2.670123 2.165801 2.979702 15 C 4.412320 2.760802 4.558161 2.995027 2.401910 16 C 3.309159 2.560031 3.599465 2.868645 2.832928 17 C 3.939070 3.634479 2.493586 3.088457 3.120608 18 C 5.155352 4.245532 3.096247 3.244008 2.833001 19 O 5.380403 3.842290 4.312698 3.240646 2.442891 20 H 2.829829 2.557208 4.192125 3.525381 3.660095 21 H 4.269585 4.501207 2.347186 4.010618 4.170113 22 O 4.944974 2.881620 5.722342 3.604945 2.885672 23 O 6.168489 5.320842 3.285645 3.962164 3.528776 11 12 13 14 15 11 H 0.000000 12 C 2.179671 0.000000 13 H 2.824249 1.122981 0.000000 14 H 2.281702 1.127327 1.803985 0.000000 15 C 3.938604 3.727803 3.808828 4.796911 0.000000 16 C 3.918250 3.281216 3.654952 4.316193 1.484235 17 C 4.206039 2.813524 2.955922 3.868123 2.337082 18 C 4.304646 2.953923 2.544689 4.041699 2.281952 19 O 4.198289 3.563181 3.222477 4.651915 1.411748 20 H 4.457388 4.038327 4.589325 4.962278 2.256300 21 H 5.096406 3.468762 3.615768 4.396305 3.321891 22 O 4.322696 4.641954 4.743715 5.632339 1.222648 23 O 4.911180 3.342395 2.566859 4.278629 3.408175 16 17 18 19 20 16 C 0.000000 17 C 1.407237 0.000000 18 C 2.321881 1.494423 0.000000 19 O 2.352809 2.366781 1.409622 0.000000 20 H 1.091240 2.242159 3.372633 3.363414 0.000000 21 H 2.233067 1.093650 2.236268 3.308014 2.721908 22 O 2.504048 3.547705 3.411398 2.238961 2.936928 23 O 3.529878 2.508925 1.220977 2.233909 4.568208 21 22 23 21 H 0.000000 22 O 4.508094 0.000000 23 O 2.938074 4.441198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360780 -0.256828 -0.806366 2 6 0 -1.607506 -1.193195 -0.179286 3 6 0 -1.129422 1.394324 0.449050 4 6 0 -2.163296 1.092329 -0.446973 5 1 0 -3.058627 -0.502065 -1.620995 6 1 0 -2.734112 1.917115 -0.895986 7 1 0 -0.737368 2.419715 0.539189 8 1 0 -1.591296 -2.232085 -0.546461 9 6 0 -0.795362 0.459487 1.548101 10 1 0 0.309659 0.501107 1.759110 11 1 0 -1.306538 0.816611 2.484093 12 6 0 -1.211466 -0.974869 1.246140 13 1 0 -0.401338 -1.690483 1.550564 14 1 0 -2.115056 -1.227131 1.871245 15 6 0 1.542250 1.062467 -0.224515 16 6 0 0.357797 0.749677 -1.062481 17 6 0 0.242946 -0.650699 -1.140388 18 6 0 1.316940 -1.208003 -0.263320 19 8 0 2.103564 -0.149134 0.233723 20 1 0 -0.069594 1.485472 -1.745671 21 1 0 -0.067748 -1.222650 -2.019258 22 8 0 2.097510 2.087970 0.142768 23 8 0 1.626353 -2.328054 0.111559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267957 0.8799834 0.6752203 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 470.7995411039 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) = -0.446052075963E-01 A.U. after 15 cycles Convg = 0.8961D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008768959 0.006852115 0.046746799 2 6 -0.010553458 -0.016273215 -0.038211831 3 6 -0.007234886 0.012303568 0.009605976 4 6 0.004280289 -0.012911935 -0.002221072 5 1 0.002024403 0.001750698 -0.001619424 6 1 0.000464773 0.006248910 -0.002838552 7 1 -0.001550377 -0.001712244 0.002830475 8 1 -0.002871693 -0.002511428 -0.001457382 9 6 -0.000487943 0.001189076 -0.006440101 10 1 -0.000949062 -0.001509238 -0.000123094 11 1 -0.000952442 0.000554230 0.000424321 12 6 -0.001862607 -0.000998028 -0.000678506 13 1 0.001134743 0.001000978 0.000374854 14 1 0.000045234 -0.000065562 -0.000900328 15 6 0.001504221 -0.002800116 -0.000239285 16 6 -0.001272270 0.001812776 -0.003233819 17 6 0.014161027 0.002939383 -0.002091981 18 6 -0.001973970 -0.001193558 0.000064087 19 8 0.000367230 -0.000451292 0.000681806 20 1 0.001991203 0.002128278 -0.002325466 21 1 -0.002676888 -0.000844533 0.002593580 22 8 -0.004133329 0.002949960 -0.001678545 23 8 0.001776841 0.001541175 0.000737488 ------------------------------------------------------------------- Cartesian Forces: Max 0.046746799 RMS 0.008582782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038872577 RMS 0.003746504 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13582 -0.00203 0.00130 0.00591 0.00802 Eigenvalues --- 0.00852 0.01117 0.01193 0.01710 0.01973 Eigenvalues --- 0.02060 0.02520 0.02624 0.02632 0.02898 Eigenvalues --- 0.03029 0.03263 0.03357 0.03518 0.03596 Eigenvalues --- 0.03684 0.03819 0.03913 0.04079 0.04359 Eigenvalues --- 0.04829 0.05104 0.05749 0.06071 0.06418 Eigenvalues --- 0.07039 0.07308 0.08435 0.09929 0.10829 Eigenvalues --- 0.11410 0.12532 0.12980 0.15164 0.17732 Eigenvalues --- 0.26302 0.28013 0.29090 0.30218 0.31633 Eigenvalues --- 0.31849 0.32158 0.32238 0.32340 0.32388 Eigenvalues --- 0.33237 0.35047 0.36534 0.37470 0.38332 Eigenvalues --- 0.38585 0.40313 0.44384 0.47527 0.52159 Eigenvalues --- 0.61412 0.77251 1.00737 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R1 1 0.60658 0.52255 0.20858 -0.19780 -0.17187 R7 D75 D83 D84 D72 1 -0.16103 -0.13086 0.11954 0.11472 -0.10155 RFO step: Lambda0=3.528438308D-05 Lambda=-1.17838242D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.06261426 RMS(Int)= 0.00301186 Iteration 2 RMS(Cart)= 0.00287796 RMS(Int)= 0.00148285 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00148282 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00148282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56156 0.03887 0.00000 0.10784 0.10745 2.66901 R2 2.66471 -0.00703 0.00000 -0.05178 -0.05259 2.61212 R3 2.07934 -0.00008 0.00000 -0.00540 -0.00540 2.07395 R4 2.08245 0.00139 0.00000 -0.00030 -0.00030 2.08215 R5 2.82598 -0.00363 0.00000 -0.01664 -0.01552 2.81046 R6 4.07155 0.00599 0.00000 -0.06075 -0.06201 4.00954 R7 2.64761 -0.00867 0.00000 -0.01157 -0.01171 2.63589 R8 2.08150 0.00026 0.00000 0.00052 0.00052 2.08201 R9 2.79873 0.00857 0.00000 0.01335 0.01317 2.81189 R10 4.18826 0.00683 0.00000 0.13880 0.14000 4.32826 R11 2.07673 -0.00056 0.00000 0.00147 0.00147 2.07820 R12 2.12737 -0.00017 0.00000 0.00040 0.00040 2.12777 R13 2.12535 -0.00002 0.00000 0.00067 0.00067 2.12602 R14 2.87940 -0.00046 0.00000 -0.00597 -0.00542 2.87398 R15 2.12213 -0.00054 0.00000 -0.00138 -0.00138 2.12075 R16 2.13034 -0.00033 0.00000 0.00103 0.00103 2.13137 R17 2.80480 -0.00004 0.00000 -0.00079 -0.00052 2.80428 R18 2.66782 -0.00148 0.00000 0.00356 0.00354 2.67136 R19 2.31047 -0.00531 0.00000 -0.00175 -0.00175 2.30872 R20 2.65929 -0.00322 0.00000 -0.01028 -0.01041 2.64888 R21 2.06215 -0.00015 0.00000 -0.00396 -0.00396 2.05819 R22 2.82405 -0.00076 0.00000 0.00164 0.00148 2.82553 R23 2.06670 0.00006 0.00000 0.00069 0.00069 2.06739 R24 2.66380 -0.00113 0.00000 -0.00621 -0.00650 2.65730 R25 2.30731 -0.00177 0.00000 -0.01521 -0.01521 2.29210 A1 2.05465 -0.00301 0.00000 0.00500 0.00459 2.05924 A2 2.14239 0.00093 0.00000 -0.07789 -0.07960 2.06279 A3 2.08375 0.00191 0.00000 0.06485 0.06011 2.14386 A4 2.10048 0.00330 0.00000 0.01198 0.01024 2.11073 A5 2.07976 -0.00232 0.00000 -0.04089 -0.04129 2.03847 A6 1.66793 -0.00307 0.00000 -0.01453 -0.01268 1.65525 A7 2.03905 -0.00088 0.00000 -0.00352 -0.00607 2.03298 A8 1.64698 0.00127 0.00000 0.04411 0.04498 1.69195 A9 1.73248 0.00176 0.00000 0.05857 0.05702 1.78950 A10 2.11256 -0.00295 0.00000 0.01550 0.01278 2.12534 A11 2.10016 0.00264 0.00000 -0.00706 -0.00624 2.09391 A12 1.56711 0.00370 0.00000 0.02864 0.02840 1.59551 A13 2.03375 0.00003 0.00000 -0.01729 -0.01573 2.01802 A14 1.65865 0.00083 0.00000 0.05372 0.05347 1.71212 A15 1.74279 -0.00385 0.00000 -0.05096 -0.05214 1.69065 A16 2.06301 0.00203 0.00000 0.01153 0.01106 2.07407 A17 2.14266 -0.00516 0.00000 -0.04901 -0.05117 2.09149 A18 2.07467 0.00303 0.00000 0.02878 0.02471 2.09937 A19 1.91470 0.00021 0.00000 -0.00486 -0.00395 1.91075 A20 1.89087 -0.00181 0.00000 -0.00086 -0.00046 1.89041 A21 1.96658 0.00401 0.00000 0.01869 0.01654 1.98312 A22 1.85293 0.00054 0.00000 -0.00351 -0.00386 1.84906 A23 1.91772 -0.00193 0.00000 -0.00236 -0.00215 1.91556 A24 1.91741 -0.00123 0.00000 -0.00845 -0.00743 1.90998 A25 1.98084 -0.00302 0.00000 -0.01317 -0.01385 1.96700 A26 1.93522 0.00023 0.00000 0.00905 0.00901 1.94423 A27 1.85834 0.00140 0.00000 -0.00837 -0.00812 1.85022 A28 1.92746 0.00163 0.00000 0.00847 0.00925 1.93671 A29 1.89615 0.00021 0.00000 -0.00738 -0.00798 1.88818 A30 1.86014 -0.00031 0.00000 0.01193 0.01189 1.87202 A31 1.89620 0.00153 0.00000 0.00368 0.00407 1.90027 A32 2.35856 -0.00068 0.00000 0.00317 0.00290 2.36146 A33 2.02836 -0.00084 0.00000 -0.00665 -0.00692 2.02144 A34 1.66007 0.00193 0.00000 0.02539 0.02625 1.68633 A35 1.84672 0.00007 0.00000 -0.03561 -0.03727 1.80945 A36 1.53883 -0.00086 0.00000 -0.02825 -0.02793 1.51090 A37 1.88189 -0.00156 0.00000 -0.00551 -0.00628 1.87561 A38 2.12224 0.00025 0.00000 0.02203 0.02174 2.14398 A39 2.21976 0.00100 0.00000 0.00025 0.00015 2.21991 A40 1.87126 0.00169 0.00000 0.06110 0.05870 1.92996 A41 1.83540 -0.00320 0.00000 -0.09852 -0.09708 1.73833 A42 1.55360 0.00048 0.00000 -0.02024 -0.01890 1.53470 A43 1.85455 0.00132 0.00000 0.00739 0.00798 1.86253 A44 2.19950 -0.00108 0.00000 -0.00437 -0.00339 2.19611 A45 2.07233 0.00012 0.00000 0.02722 0.02451 2.09684 A46 1.90483 -0.00002 0.00000 -0.00278 -0.00293 1.90190 A47 2.35239 0.00009 0.00000 0.00012 0.00020 2.35259 A48 2.02573 -0.00005 0.00000 0.00279 0.00284 2.02857 A49 1.88425 -0.00125 0.00000 -0.00235 -0.00252 1.88173 D1 -2.94922 0.00115 0.00000 -0.05845 -0.05913 -3.00835 D2 0.58049 0.00105 0.00000 0.03679 0.03686 0.61735 D3 -1.23225 0.00139 0.00000 -0.01328 -0.01196 -1.24421 D4 0.11740 -0.00136 0.00000 -0.18072 -0.17717 -0.05976 D5 -2.63606 -0.00145 0.00000 -0.08548 -0.08118 -2.71724 D6 1.83438 -0.00112 0.00000 -0.13555 -0.13000 1.70438 D7 0.09139 -0.00103 0.00000 -0.00894 -0.00978 0.08161 D8 -3.13231 -0.00224 0.00000 -0.13233 -0.13117 3.01971 D9 -2.97785 0.00142 0.00000 0.11534 0.12045 -2.85739 D10 0.08164 0.00021 0.00000 -0.00805 -0.00094 0.08070 D11 -0.72190 0.00254 0.00000 -0.06448 -0.06322 -0.78512 D12 -2.90320 0.00250 0.00000 -0.07285 -0.07201 -2.97521 D13 1.36330 0.00196 0.00000 -0.08690 -0.08610 1.27719 D14 2.79439 0.00151 0.00000 0.02367 0.02439 2.81877 D15 0.61309 0.00148 0.00000 0.01529 0.01560 0.62869 D16 -1.40360 0.00094 0.00000 0.00125 0.00150 -1.40210 D17 1.05386 -0.00068 0.00000 -0.05780 -0.05758 0.99628 D18 -1.12743 -0.00071 0.00000 -0.06618 -0.06637 -1.19380 D19 3.13906 -0.00125 0.00000 -0.08022 -0.08047 3.05860 D20 0.82493 -0.00268 0.00000 0.05812 0.06105 0.88598 D21 2.79377 -0.00191 0.00000 0.04805 0.04748 2.84125 D22 -1.40249 -0.00207 0.00000 0.05718 0.05896 -1.34353 D23 2.93857 0.00041 0.00000 0.07520 0.07684 3.01541 D24 -1.37578 0.00119 0.00000 0.06512 0.06327 -1.31251 D25 0.71115 0.00103 0.00000 0.07425 0.07475 0.78590 D26 -1.28331 0.00011 0.00000 0.09170 0.09523 -1.18807 D27 0.68553 0.00088 0.00000 0.08163 0.08167 0.76720 D28 2.77246 0.00072 0.00000 0.09076 0.09315 2.86560 D29 2.82562 0.00243 0.00000 0.05992 0.05907 2.88469 D30 -0.23714 0.00399 0.00000 0.18212 0.18468 -0.05246 D31 -0.61374 0.00136 0.00000 0.02201 0.02188 -0.59186 D32 2.60669 0.00292 0.00000 0.14421 0.14748 2.75417 D33 1.15447 -0.00061 0.00000 -0.02105 -0.02262 1.13185 D34 -1.90829 0.00094 0.00000 0.10115 0.10299 -1.80530 D35 2.56658 0.00211 0.00000 -0.04765 -0.04794 2.51864 D36 -1.70104 0.00187 0.00000 -0.05491 -0.05489 -1.75593 D37 0.42410 0.00165 0.00000 -0.05407 -0.05382 0.37027 D38 -0.85979 0.00057 0.00000 -0.07856 -0.07830 -0.93809 D39 1.15578 0.00033 0.00000 -0.08582 -0.08525 1.07052 D40 -3.00228 0.00011 0.00000 -0.08497 -0.08419 -3.08646 D41 0.89833 -0.00055 0.00000 -0.04903 -0.04883 0.84950 D42 2.91390 -0.00079 0.00000 -0.05629 -0.05578 2.85812 D43 -1.24415 -0.00101 0.00000 -0.05545 -0.05471 -1.29886 D44 3.11670 -0.00231 0.00000 0.09505 0.09448 -3.07201 D45 -1.24372 -0.00330 0.00000 0.09062 0.08855 -1.15517 D46 0.99504 -0.00252 0.00000 0.07490 0.07493 1.06998 D47 1.00218 0.00024 0.00000 0.07396 0.07306 1.07524 D48 2.92495 -0.00075 0.00000 0.06952 0.06712 2.99208 D49 -1.11947 0.00003 0.00000 0.05380 0.05351 -1.06596 D50 -1.05829 0.00074 0.00000 0.08852 0.08799 -0.97029 D51 0.86448 -0.00025 0.00000 0.08409 0.08206 0.94654 D52 3.10324 0.00053 0.00000 0.06837 0.06845 -3.11150 D53 0.20423 0.00103 0.00000 0.08435 0.08461 0.28885 D54 2.38970 0.00033 0.00000 0.09307 0.09331 2.48300 D55 -1.85925 0.00100 0.00000 0.10793 0.10819 -1.75106 D56 -1.93656 -0.00063 0.00000 0.07930 0.07967 -1.85688 D57 0.24891 -0.00133 0.00000 0.08802 0.08837 0.33727 D58 2.28315 -0.00066 0.00000 0.10287 0.10325 2.38640 D59 2.31427 0.00055 0.00000 0.08986 0.08987 2.40414 D60 -1.78345 -0.00015 0.00000 0.09858 0.09856 -1.68489 D61 0.25079 0.00052 0.00000 0.11343 0.11344 0.36423 D62 1.85714 0.00048 0.00000 -0.01772 -0.01913 1.83801 D63 -0.03527 0.00001 0.00000 0.01212 0.01244 -0.02283 D64 -2.83786 0.00069 0.00000 -0.03314 -0.03334 -2.87120 D65 -1.27133 -0.00009 0.00000 -0.03787 -0.03908 -1.31040 D66 3.11945 -0.00056 0.00000 -0.00803 -0.00751 3.11194 D67 0.31686 0.00012 0.00000 -0.05329 -0.05329 0.26357 D68 -0.01283 0.00021 0.00000 -0.00966 -0.01030 -0.02313 D69 3.11843 0.00065 0.00000 0.00624 0.00536 3.12379 D70 0.26106 -0.00411 0.00000 -0.10354 -0.10364 0.15742 D71 -1.69473 -0.00182 0.00000 -0.02188 -0.02199 -1.71672 D72 2.03632 -0.00262 0.00000 -0.08303 -0.08269 1.95363 D73 2.02137 -0.00249 0.00000 -0.09095 -0.09086 1.93050 D74 0.06557 -0.00020 0.00000 -0.00930 -0.00921 0.05636 D75 -2.48656 -0.00100 0.00000 -0.07044 -0.06991 -2.55647 D76 -1.48371 -0.00345 0.00000 -0.03704 -0.03716 -1.52086 D77 2.84369 -0.00116 0.00000 0.04461 0.04449 2.88818 D78 0.29155 -0.00196 0.00000 -0.01654 -0.01620 0.27535 D79 -2.05612 -0.00081 0.00000 -0.02545 -0.02401 -2.08013 D80 1.06068 -0.00009 0.00000 -0.01866 -0.01775 1.04292 D81 -0.07553 0.00025 0.00000 0.00342 0.00295 -0.07258 D82 3.04127 0.00098 0.00000 0.01021 0.00920 3.05047 D83 2.52766 0.00046 0.00000 0.04721 0.04870 2.57637 D84 -0.63872 0.00118 0.00000 0.05400 0.05496 -0.58377 D85 0.05387 -0.00037 0.00000 0.00364 0.00430 0.05817 D86 -3.06813 -0.00094 0.00000 -0.00170 -0.00063 -3.06876 Item Value Threshold Converged? Maximum Force 0.038873 0.000450 NO RMS Force 0.003747 0.000300 NO Maximum Displacement 0.234134 0.001800 NO RMS Displacement 0.062425 0.001200 NO Predicted change in Energy=-8.452243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515509 2.227586 2.404070 2 6 0 -2.675709 1.710253 1.099648 3 6 0 -0.746647 0.645446 2.693982 4 6 0 -1.565634 1.643899 3.221213 5 1 0 -3.010819 3.175484 2.650306 6 1 0 -1.334161 2.092675 4.198168 7 1 0 0.170092 0.315378 3.208280 8 1 0 -3.326192 2.213720 0.366560 9 6 0 -1.281939 -0.290771 1.668762 10 1 0 -0.471221 -0.540123 0.928248 11 1 0 -1.544539 -1.259344 2.177309 12 6 0 -2.502453 0.242402 0.934568 13 1 0 -2.477489 -0.047572 -0.149287 14 1 0 -3.420340 -0.231984 1.386831 15 6 0 1.065203 1.138471 0.524679 16 6 0 0.216644 2.126310 1.236202 17 6 0 -0.833727 2.475457 0.376170 18 6 0 -0.680611 1.636815 -0.852196 19 8 0 0.499942 0.880401 -0.745048 20 1 0 0.555813 2.671121 2.116195 21 1 0 -1.311439 3.457741 0.314647 22 8 0 2.096105 0.534952 0.780824 23 8 0 -1.334999 1.469320 -1.859626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412379 0.000000 3 C 2.390834 2.719742 0.000000 4 C 1.382272 2.395352 1.394855 0.000000 5 H 1.097486 2.159570 3.395508 2.181799 0.000000 6 H 2.152341 3.398062 2.168460 1.099737 2.525774 7 H 3.393486 3.806652 1.101753 2.185837 4.313901 8 H 2.192909 1.101828 3.811880 3.401956 2.497989 9 C 2.899051 2.504114 1.487991 2.496705 3.995921 10 H 3.743979 3.154891 2.144586 3.350430 4.818794 11 H 3.626690 3.355504 2.128804 3.085288 4.694827 12 C 2.469932 1.487230 2.518102 2.840875 3.435864 13 H 3.420149 2.165427 3.400039 3.879797 4.302354 14 H 2.811224 2.099818 3.102767 3.213072 3.657174 15 C 4.188052 3.827786 2.869103 3.801060 5.028088 16 C 2.973017 2.925313 2.290417 2.710996 3.676544 17 C 2.646169 2.121757 2.954450 3.053104 3.225130 18 C 3.784063 2.792043 3.682737 4.168450 4.479386 19 O 4.563419 3.765145 3.665531 4.536602 5.396414 20 H 3.116507 3.521274 2.476610 2.603226 3.641500 21 H 2.707167 2.351845 3.726825 3.435515 2.902218 22 O 5.173676 4.924753 3.428356 4.538016 6.045498 23 O 4.488616 3.257737 4.664790 5.089066 5.104787 6 7 8 9 10 6 H 0.000000 7 H 2.530108 0.000000 8 H 4.320192 4.889078 0.000000 9 C 3.475836 2.201347 3.485280 0.000000 10 H 4.285869 2.518275 4.006246 1.125967 0.000000 11 H 3.919714 2.546097 4.302938 1.125039 1.797066 12 C 3.929313 3.509643 2.210717 1.520845 2.176762 13 H 4.978777 4.291232 2.469784 2.189472 2.329979 14 H 4.202356 4.063064 2.651658 2.157708 3.000426 15 C 4.490209 2.946256 4.523883 2.976699 2.311091 16 C 3.343557 2.677823 3.649055 2.876654 2.770895 17 C 3.873581 3.700601 2.506188 3.086050 3.087057 18 C 5.112839 4.354006 2.969391 3.229925 2.820086 19 O 5.410077 4.007101 4.201513 3.220749 2.400201 20 H 2.870752 2.625064 4.282570 3.514304 3.574647 21 H 4.116510 4.521338 2.368441 3.985704 4.131027 22 O 5.086401 3.106490 5.691325 3.589071 2.787235 23 O 6.089781 5.411151 3.078130 3.943381 3.543475 11 12 13 14 15 11 H 0.000000 12 C 2.171922 0.000000 13 H 2.784212 1.122252 0.000000 14 H 2.280121 1.127875 1.811804 0.000000 15 C 3.910430 3.701232 3.796261 4.768811 0.000000 16 C 3.930662 3.321684 3.728766 4.337268 1.483962 17 C 4.206910 2.843060 3.056752 3.878433 2.327128 18 C 4.279253 2.907924 2.561252 4.001471 2.278596 19 O 4.159157 3.498933 3.175085 4.599013 1.413622 20 H 4.456879 4.080185 4.660968 4.976926 2.267469 21 H 5.076882 3.484425 3.723187 4.383049 3.327394 22 O 4.292314 4.610419 4.703424 5.602375 1.221722 23 O 4.877126 3.267383 2.555681 4.216938 3.399315 16 17 18 19 20 16 C 0.000000 17 C 1.401727 0.000000 18 C 2.325098 1.495209 0.000000 19 O 2.357520 2.362204 1.406182 0.000000 20 H 1.089147 2.235351 3.377852 3.375872 0.000000 21 H 2.226434 1.094017 2.252829 3.323662 2.711268 22 O 2.504429 3.537403 3.404557 2.235029 2.952784 23 O 3.524682 2.502472 1.212927 2.226234 4.563622 21 22 23 21 H 0.000000 22 O 4.513465 0.000000 23 O 2.946494 4.429164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359545 -0.277024 -0.782211 2 6 0 -1.520014 -1.209702 -0.134048 3 6 0 -1.193918 1.434445 0.412894 4 6 0 -2.217159 1.059010 -0.457534 5 1 0 -2.952526 -0.621241 -1.639161 6 1 0 -2.771391 1.821697 -1.023712 7 1 0 -0.881012 2.485234 0.521485 8 1 0 -1.503343 -2.267183 -0.443046 9 6 0 -0.785578 0.524062 1.516786 10 1 0 0.326811 0.599766 1.673824 11 1 0 -1.257872 0.890244 2.469971 12 6 0 -1.174291 -0.927839 1.284713 13 1 0 -0.374893 -1.621974 1.656987 14 1 0 -2.107560 -1.141949 1.880756 15 6 0 1.576420 1.038998 -0.220033 16 6 0 0.403676 0.775810 -1.090404 17 6 0 0.237275 -0.614102 -1.163151 18 6 0 1.268933 -1.218304 -0.265225 19 8 0 2.085615 -0.194400 0.246634 20 1 0 -0.013196 1.524851 -1.762266 21 1 0 -0.129785 -1.170586 -2.030600 22 8 0 2.171335 2.037193 0.157178 23 8 0 1.524297 -2.344165 0.106818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282582 0.8812111 0.6780652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0286375224 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) = -0.459751598359E-01 A.U. after 15 cycles Convg = 0.6102D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015066882 0.002378951 -0.033096832 2 6 -0.004063353 0.003442223 0.018922565 3 6 -0.008061398 0.002149665 0.002744874 4 6 0.021479701 -0.007652692 0.008287687 5 1 -0.000337226 0.000177131 0.004712756 6 1 0.000772647 -0.000046491 0.001078721 7 1 -0.000678550 0.001869074 0.000419790 8 1 0.000566612 0.000198921 0.000619975 9 6 0.003649021 -0.001043251 -0.002638442 10 1 -0.001384342 -0.002522919 0.000459623 11 1 -0.000766624 0.000477791 0.000678527 12 6 -0.000835882 -0.002160240 0.002117940 13 1 0.001373465 0.000507247 0.000540558 14 1 -0.000595525 -0.001334109 -0.002202735 15 6 0.003357495 0.000859616 0.000861863 16 6 -0.003531939 -0.005672505 0.002392809 17 6 0.002937708 0.003369391 -0.003233903 18 6 0.008111327 0.004439336 0.011389956 19 8 0.001782352 -0.001467468 0.002175417 20 1 0.002553957 0.000900042 -0.001554260 21 1 -0.000121009 0.000353144 0.000121237 22 8 -0.002493330 0.001605232 -0.000275084 23 8 -0.008648226 -0.000828090 -0.014523041 ------------------------------------------------------------------- Cartesian Forces: Max 0.033096832 RMS 0.006685155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017826136 RMS 0.002717400 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13543 -0.00315 0.00128 0.00667 0.00799 Eigenvalues --- 0.00859 0.01173 0.01287 0.01748 0.01985 Eigenvalues --- 0.02072 0.02580 0.02649 0.02855 0.02923 Eigenvalues --- 0.03163 0.03334 0.03408 0.03569 0.03666 Eigenvalues --- 0.03779 0.03853 0.04018 0.04159 0.04382 Eigenvalues --- 0.05157 0.05319 0.06094 0.06415 0.06521 Eigenvalues --- 0.07046 0.07316 0.08446 0.09915 0.10840 Eigenvalues --- 0.11427 0.12484 0.12990 0.15103 0.17768 Eigenvalues --- 0.26523 0.28057 0.29196 0.30470 0.31689 Eigenvalues --- 0.31927 0.32228 0.32335 0.32377 0.32802 Eigenvalues --- 0.33415 0.35114 0.36535 0.37473 0.38326 Eigenvalues --- 0.39067 0.40274 0.44962 0.47546 0.52258 Eigenvalues --- 0.61451 0.77359 1.00888 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.59774 0.53704 0.20198 -0.19815 -0.16423 R1 D75 D83 D84 D32 1 -0.15866 -0.13834 0.12885 0.12406 0.10835 RFO step: Lambda0=9.331647535D-04 Lambda=-7.44845028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.10086535 RMS(Int)= 0.00414427 Iteration 2 RMS(Cart)= 0.00596824 RMS(Int)= 0.00129304 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00129301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 -0.01616 0.00000 -0.06123 -0.06111 2.60790 R2 2.61212 0.01783 0.00000 0.06416 0.06484 2.67695 R3 2.07395 0.00136 0.00000 -0.00108 -0.00108 2.07286 R4 2.08215 -0.00066 0.00000 -0.00085 -0.00085 2.08130 R5 2.81046 0.00435 0.00000 0.02003 0.01951 2.82997 R6 4.00954 0.00569 0.00000 0.03076 0.02942 4.03896 R7 2.63589 -0.00879 0.00000 -0.01871 -0.01822 2.61767 R8 2.08201 -0.00093 0.00000 -0.00157 -0.00157 2.08044 R9 2.81189 0.00178 0.00000 -0.01202 -0.01203 2.79986 R10 4.32826 0.00036 0.00000 -0.10960 -0.10842 4.21984 R11 2.07820 0.00110 0.00000 -0.00318 -0.00318 2.07502 R12 2.12777 -0.00074 0.00000 -0.00290 -0.00290 2.12486 R13 2.12602 0.00007 0.00000 -0.00035 -0.00035 2.12566 R14 2.87398 0.00143 0.00000 -0.00358 -0.00378 2.87020 R15 2.12075 -0.00062 0.00000 -0.00239 -0.00239 2.11836 R16 2.13137 0.00016 0.00000 -0.00085 -0.00085 2.13052 R17 2.80428 -0.00184 0.00000 -0.00609 -0.00583 2.79845 R18 2.67136 -0.00081 0.00000 -0.00723 -0.00669 2.66467 R19 2.30872 -0.00295 0.00000 0.00365 0.00365 2.31237 R20 2.64888 0.00240 0.00000 0.04584 0.04511 2.69399 R21 2.05819 -0.00001 0.00000 0.00284 0.00284 2.06103 R22 2.82553 0.00046 0.00000 -0.00387 -0.00436 2.82117 R23 2.06739 0.00036 0.00000 -0.00108 -0.00108 2.06631 R24 2.65730 0.00234 0.00000 0.00426 0.00435 2.66165 R25 2.29210 0.01684 0.00000 0.02065 0.02065 2.31275 A1 2.05924 -0.00006 0.00000 -0.02966 -0.03097 2.02827 A2 2.06279 0.00416 0.00000 0.12630 0.12623 2.18902 A3 2.14386 -0.00396 0.00000 -0.10268 -0.10185 2.04201 A4 2.11073 -0.00112 0.00000 -0.00826 -0.00818 2.10255 A5 2.03847 0.00118 0.00000 0.02290 0.02489 2.06336 A6 1.65525 -0.00124 0.00000 -0.07101 -0.07386 1.58138 A7 2.03298 0.00027 0.00000 -0.01869 -0.02023 2.01275 A8 1.69195 0.00002 0.00000 0.01433 0.01660 1.70855 A9 1.78950 0.00050 0.00000 0.06707 0.06643 1.85593 A10 2.12534 -0.00155 0.00000 -0.06311 -0.06278 2.06256 A11 2.09391 0.00139 0.00000 0.04445 0.04457 2.13848 A12 1.59551 -0.00218 0.00000 -0.01140 -0.01264 1.58287 A13 2.01802 0.00034 0.00000 0.01365 0.01329 2.03131 A14 1.71212 -0.00039 0.00000 -0.00361 -0.00285 1.70927 A15 1.69065 0.00212 0.00000 0.03163 0.02992 1.72057 A16 2.07407 -0.00121 0.00000 -0.00441 -0.00550 2.06856 A17 2.09149 0.00143 0.00000 -0.00435 -0.00418 2.08731 A18 2.09937 0.00001 0.00000 0.00420 0.00471 2.10408 A19 1.91075 0.00112 0.00000 0.01526 0.01435 1.92510 A20 1.89041 0.00055 0.00000 0.01872 0.01921 1.90962 A21 1.98312 -0.00136 0.00000 -0.03497 -0.03424 1.94888 A22 1.84906 -0.00060 0.00000 -0.01480 -0.01486 1.83420 A23 1.91556 0.00036 0.00000 0.00531 0.00478 1.92034 A24 1.90998 -0.00002 0.00000 0.01192 0.01234 1.92232 A25 1.96700 0.00100 0.00000 0.01038 0.00884 1.97584 A26 1.94423 0.00026 0.00000 -0.00366 -0.00246 1.94177 A27 1.85022 -0.00021 0.00000 -0.00522 -0.00559 1.84464 A28 1.93671 -0.00126 0.00000 -0.01455 -0.01542 1.92129 A29 1.88818 0.00044 0.00000 0.01288 0.01470 1.90288 A30 1.87202 -0.00023 0.00000 0.00089 0.00071 1.87273 A31 1.90027 0.00032 0.00000 0.00741 0.00727 1.90754 A32 2.36146 -0.00059 0.00000 -0.00688 -0.00706 2.35440 A33 2.02144 0.00026 0.00000 -0.00070 -0.00081 2.02063 A34 1.68633 0.00048 0.00000 0.08274 0.08472 1.77104 A35 1.80945 0.00130 0.00000 0.00846 0.00433 1.81378 A36 1.51090 -0.00033 0.00000 0.00754 0.01014 1.52104 A37 1.87561 0.00059 0.00000 -0.00591 -0.00680 1.86881 A38 2.14398 -0.00146 0.00000 -0.03286 -0.03504 2.10895 A39 2.21991 0.00039 0.00000 0.00843 0.00647 2.22639 A40 1.92996 -0.00176 0.00000 -0.00977 -0.01518 1.91478 A41 1.73833 0.00250 0.00000 -0.00728 -0.00468 1.73364 A42 1.53470 0.00019 0.00000 0.04469 0.04665 1.58135 A43 1.86253 -0.00057 0.00000 -0.00691 -0.00622 1.85631 A44 2.19611 0.00078 0.00000 -0.01181 -0.01189 2.18422 A45 2.09684 -0.00063 0.00000 0.00238 0.00163 2.09847 A46 1.90190 -0.00083 0.00000 0.00535 0.00415 1.90605 A47 2.35259 -0.00017 0.00000 -0.00552 -0.00508 2.34751 A48 2.02857 0.00100 0.00000 0.00057 0.00102 2.02959 A49 1.88173 0.00051 0.00000 0.00442 0.00419 1.88592 D1 -3.00835 0.00046 0.00000 0.00215 0.00354 -3.00481 D2 0.61735 -0.00036 0.00000 0.01597 0.01669 0.63405 D3 -1.24421 -0.00052 0.00000 -0.02712 -0.02348 -1.26769 D4 -0.05976 0.00073 0.00000 -0.04304 -0.04459 -0.10435 D5 -2.71724 -0.00009 0.00000 -0.02922 -0.03144 -2.74868 D6 1.70438 -0.00025 0.00000 -0.07231 -0.07161 1.63277 D7 0.08161 -0.00096 0.00000 -0.03522 -0.03428 0.04734 D8 3.01971 0.00035 0.00000 -0.05989 -0.05934 2.96037 D9 -2.85739 -0.00222 0.00000 -0.01524 -0.01668 -2.87407 D10 0.08070 -0.00092 0.00000 -0.03990 -0.04174 0.03896 D11 -0.78512 0.00004 0.00000 -0.02509 -0.02594 -0.81106 D12 -2.97521 0.00073 0.00000 -0.01085 -0.01028 -2.98549 D13 1.27719 0.00099 0.00000 -0.00700 -0.00666 1.27054 D14 2.81877 -0.00034 0.00000 -0.01416 -0.01603 2.80274 D15 0.62869 0.00035 0.00000 0.00007 -0.00037 0.62832 D16 -1.40210 0.00062 0.00000 0.00392 0.00326 -1.39884 D17 0.99628 -0.00074 0.00000 -0.06262 -0.06589 0.93039 D18 -1.19380 -0.00005 0.00000 -0.04839 -0.05023 -1.24404 D19 3.05860 0.00022 0.00000 -0.04454 -0.04660 3.01199 D20 0.88598 0.00183 0.00000 0.18792 0.18630 1.07228 D21 2.84125 0.00179 0.00000 0.17347 0.17229 3.01353 D22 -1.34353 0.00133 0.00000 0.18329 0.18223 -1.16130 D23 3.01541 0.00045 0.00000 0.16804 0.16679 -3.10098 D24 -1.31251 0.00040 0.00000 0.15360 0.15278 -1.15972 D25 0.78590 -0.00006 0.00000 0.16341 0.16273 0.94863 D26 -1.18807 0.00086 0.00000 0.17056 0.17067 -1.01740 D27 0.76720 0.00082 0.00000 0.15612 0.15666 0.92385 D28 2.86560 0.00036 0.00000 0.16593 0.16660 3.03220 D29 2.88469 0.00041 0.00000 0.04693 0.04657 2.93126 D30 -0.05246 -0.00108 0.00000 0.07274 0.07296 0.02050 D31 -0.59186 0.00112 0.00000 0.03216 0.03198 -0.55988 D32 2.75417 -0.00036 0.00000 0.05797 0.05837 2.81254 D33 1.13185 0.00246 0.00000 0.06722 0.06482 1.19667 D34 -1.80530 0.00098 0.00000 0.09303 0.09120 -1.71410 D35 2.51864 -0.00023 0.00000 -0.03421 -0.03448 2.48416 D36 -1.75593 -0.00005 0.00000 -0.03345 -0.03366 -1.78958 D37 0.37027 -0.00058 0.00000 -0.02787 -0.02715 0.34313 D38 -0.93809 0.00007 0.00000 -0.06292 -0.06307 -1.00117 D39 1.07052 0.00025 0.00000 -0.06216 -0.06224 1.00828 D40 -3.08646 -0.00028 0.00000 -0.05658 -0.05573 3.14099 D41 0.84950 0.00081 0.00000 -0.04751 -0.04709 0.80242 D42 2.85812 0.00099 0.00000 -0.04675 -0.04626 2.81186 D43 -1.29886 0.00046 0.00000 -0.04117 -0.03975 -1.33861 D44 -3.07201 -0.00233 0.00000 0.07502 0.07586 -2.99614 D45 -1.15517 -0.00129 0.00000 0.09546 0.09701 -1.05816 D46 1.06998 -0.00082 0.00000 0.10709 0.10696 1.17694 D47 1.07524 -0.00031 0.00000 0.14174 0.14210 1.21735 D48 2.99208 0.00073 0.00000 0.16218 0.16325 -3.12786 D49 -1.06596 0.00120 0.00000 0.17381 0.17320 -0.89276 D50 -0.97029 -0.00105 0.00000 0.12140 0.12209 -0.84820 D51 0.94654 -0.00001 0.00000 0.14183 0.14324 1.08978 D52 -3.11150 0.00046 0.00000 0.15347 0.15319 -2.95830 D53 0.28885 -0.00037 0.00000 0.01534 0.01425 0.30310 D54 2.48300 -0.00025 0.00000 0.00699 0.00560 2.48860 D55 -1.75106 -0.00098 0.00000 0.00754 0.00638 -1.74468 D56 -1.85688 -0.00114 0.00000 0.01633 0.01623 -1.84065 D57 0.33727 -0.00101 0.00000 0.00798 0.00758 0.34485 D58 2.38640 -0.00174 0.00000 0.00853 0.00836 2.39476 D59 2.40414 -0.00060 0.00000 0.02435 0.02436 2.42850 D60 -1.68489 -0.00048 0.00000 0.01599 0.01571 -1.66919 D61 0.36423 -0.00121 0.00000 0.01655 0.01649 0.38072 D62 1.83801 0.00140 0.00000 0.04945 0.04714 1.88515 D63 -0.02283 -0.00029 0.00000 0.01163 0.01233 -0.01050 D64 -2.87120 0.00115 0.00000 0.10802 0.10605 -2.76515 D65 -1.31040 0.00090 0.00000 0.01489 0.01332 -1.29708 D66 3.11194 -0.00079 0.00000 -0.02293 -0.02148 3.09046 D67 0.26357 0.00065 0.00000 0.07345 0.07223 0.33581 D68 -0.02313 0.00053 0.00000 0.02499 0.02370 0.00056 D69 3.12379 0.00092 0.00000 0.05203 0.05033 -3.10907 D70 0.15742 0.00061 0.00000 -0.14879 -0.14807 0.00935 D71 -1.71672 -0.00123 0.00000 -0.13281 -0.13335 -1.85008 D72 1.95363 -0.00016 0.00000 -0.10300 -0.10434 1.84929 D73 1.93050 0.00180 0.00000 -0.05698 -0.05559 1.87491 D74 0.05636 -0.00003 0.00000 -0.04100 -0.04087 0.01549 D75 -2.55647 0.00103 0.00000 -0.01120 -0.01186 -2.56832 D76 -1.52086 -0.00012 0.00000 -0.16800 -0.16691 -1.68778 D77 2.88818 -0.00196 0.00000 -0.15202 -0.15219 2.73598 D78 0.27535 -0.00089 0.00000 -0.12221 -0.12318 0.15217 D79 -2.08013 0.00153 0.00000 0.07373 0.07728 -2.00285 D80 1.04292 0.00158 0.00000 0.10268 0.10575 1.14867 D81 -0.07258 0.00044 0.00000 0.05779 0.05686 -0.01572 D82 3.05047 0.00049 0.00000 0.08675 0.08534 3.13580 D83 2.57637 -0.00004 0.00000 0.02509 0.02482 2.60119 D84 -0.58377 0.00001 0.00000 0.05405 0.05330 -0.53047 D85 0.05817 -0.00055 0.00000 -0.04979 -0.04891 0.00925 D86 -3.06876 -0.00058 0.00000 -0.07262 -0.07148 -3.14024 Item Value Threshold Converged? Maximum Force 0.017826 0.000450 NO RMS Force 0.002717 0.000300 NO Maximum Displacement 0.660187 0.001800 NO RMS Displacement 0.101529 0.001200 NO Predicted change in Energy=-5.892244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560854 2.240214 2.300650 2 6 0 -2.681249 1.636272 1.065628 3 6 0 -0.786199 0.663480 2.705442 4 6 0 -1.579710 1.700324 3.168164 5 1 0 -2.993305 3.208950 2.579491 6 1 0 -1.316212 2.236621 4.089400 7 1 0 0.099338 0.382990 3.296354 8 1 0 -3.327712 2.075709 0.289733 9 6 0 -1.276974 -0.343804 1.736046 10 1 0 -0.461966 -0.617135 1.011205 11 1 0 -1.518321 -1.298833 2.279150 12 6 0 -2.498687 0.152228 0.982222 13 1 0 -2.459862 -0.193182 -0.083517 14 1 0 -3.423629 -0.295299 1.446210 15 6 0 1.029068 1.093103 0.465965 16 6 0 0.225467 2.042458 1.269669 17 6 0 -0.833377 2.505698 0.435049 18 6 0 -0.672175 1.808006 -0.874910 19 8 0 0.461633 0.974206 -0.819420 20 1 0 0.655355 2.543271 2.137944 21 1 0 -1.276084 3.504675 0.475973 22 8 0 2.051647 0.449012 0.657809 23 8 0 -1.285817 1.818676 -1.933753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380044 0.000000 3 C 2.408184 2.688221 0.000000 4 C 1.416582 2.374478 1.385214 0.000000 5 H 1.096912 2.205102 3.371439 2.149590 0.000000 6 H 2.179168 3.371489 2.161255 1.098053 2.457212 7 H 3.393719 3.778693 1.100921 2.137991 4.250222 8 H 2.158454 1.101378 3.780124 3.388479 2.576637 9 C 2.940115 2.518363 1.481624 2.514174 4.034756 10 H 3.772591 3.163230 2.148381 3.357446 4.848312 11 H 3.689471 3.382289 2.137382 3.128747 4.752462 12 C 2.470183 1.497555 2.482637 2.831865 3.484174 13 H 3.408206 2.171739 3.363527 3.864383 4.353238 14 H 2.811277 2.104029 3.075868 3.216780 3.708001 15 C 4.191596 3.797510 2.914623 3.804776 5.012314 16 C 2.977519 2.942043 2.233045 2.641969 3.665629 17 C 2.556390 2.137325 2.924154 2.945430 3.123858 18 C 3.719960 2.798493 3.760567 4.145077 4.391262 19 O 4.524715 3.724170 3.752104 4.538188 5.336973 20 H 3.234551 3.620143 2.435928 2.601428 3.735079 21 H 2.564945 2.411039 3.644573 3.255113 2.731500 22 O 5.213684 4.896550 3.506018 4.588509 6.063140 23 O 4.442250 3.313124 4.806894 5.111745 5.021728 6 7 8 9 10 6 H 0.000000 7 H 2.463463 0.000000 8 H 4.302267 4.863100 0.000000 9 C 3.492621 2.203865 3.485885 0.000000 10 H 4.283566 2.556799 3.998054 1.124430 0.000000 11 H 3.977095 2.545595 4.314999 1.124852 1.785576 12 C 3.923964 3.486860 2.206038 1.518843 2.177382 13 H 4.962369 4.278435 2.457712 2.175482 2.317270 14 H 4.223539 4.036633 2.639758 2.166676 3.010690 15 C 4.465115 3.062639 4.469687 2.999273 2.333535 16 C 3.219527 2.622441 3.685982 2.858161 2.759131 17 C 3.695918 3.682786 2.535294 3.163705 3.197184 18 C 5.024228 4.474969 2.912033 3.437028 3.079436 19 O 5.371307 4.173774 4.099106 3.360106 2.595494 20 H 2.790930 2.513540 4.415804 3.497230 3.536398 21 H 3.829677 4.426201 2.507151 4.049516 4.235396 22 O 5.129701 3.282954 5.631974 3.587599 2.753145 23 O 6.037712 5.597666 3.029734 4.259557 3.909563 11 12 13 14 15 11 H 0.000000 12 C 2.179156 0.000000 13 H 2.773294 1.120988 0.000000 14 H 2.308911 1.127423 1.810894 0.000000 15 C 3.936774 3.687387 3.758868 4.766031 0.000000 16 C 3.901804 3.328154 3.747024 4.337301 1.480875 17 C 4.283026 2.934531 3.193480 3.946826 2.337751 18 C 4.507384 3.086533 2.797656 4.169172 2.281065 19 O 4.322969 3.561609 3.231018 4.673326 1.410083 20 H 4.416624 4.123198 4.704003 5.017379 2.244585 21 H 5.136518 3.604157 3.922819 4.471366 3.336091 22 O 4.292828 4.571527 4.616892 5.581596 1.223653 23 O 5.246091 3.570856 2.974782 4.523636 3.412301 16 17 18 19 20 16 C 0.000000 17 C 1.425600 0.000000 18 C 2.336654 1.492901 0.000000 19 O 2.358226 2.365631 1.408482 0.000000 20 H 1.090650 2.262209 3.373461 3.353430 0.000000 21 H 2.241136 1.093444 2.251284 3.331813 2.723400 22 O 2.499675 3.550063 3.408122 2.232975 2.919991 23 O 3.549080 2.507573 1.223854 2.237957 4.568578 21 22 23 21 H 0.000000 22 O 4.521497 0.000000 23 O 2.940997 4.441941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276934 -0.563597 -0.788039 2 6 0 -1.440912 -1.270375 0.052231 3 6 0 -1.323212 1.410759 0.207794 4 6 0 -2.228621 0.847765 -0.676565 5 1 0 -2.800019 -0.976690 -1.659217 6 1 0 -2.735965 1.468664 -1.426770 7 1 0 -1.144392 2.495437 0.148439 8 1 0 -1.325488 -2.359744 -0.061726 9 6 0 -0.923770 0.745677 1.470063 10 1 0 0.168718 0.917851 1.672966 11 1 0 -1.461352 1.227314 2.332804 12 6 0 -1.218120 -0.743990 1.436411 13 1 0 -0.403806 -1.309166 1.959940 14 1 0 -2.176717 -0.941969 1.995856 15 6 0 1.540917 1.066662 -0.208605 16 6 0 0.381541 0.746799 -1.072622 17 6 0 0.258131 -0.673209 -1.098771 18 6 0 1.343296 -1.205783 -0.222679 19 8 0 2.096755 -0.130600 0.287321 20 1 0 0.027257 1.458841 -1.818944 21 1 0 -0.098768 -1.258450 -1.950672 22 8 0 2.114078 2.096144 0.121513 23 8 0 1.698746 -2.326336 0.117668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128811 0.8640355 0.6698922 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 469.1955055570 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) = -0.454657095067E-01 A.U. after 15 cycles Convg = 0.9082D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017291121 -0.002341571 0.022425219 2 6 -0.014510340 -0.006726757 -0.007794339 3 6 0.002836003 -0.000600336 0.011511438 4 6 -0.006185170 0.004868754 -0.007351770 5 1 -0.005106915 0.000003508 -0.004210143 6 1 -0.000967117 -0.000485849 0.001720628 7 1 0.002830499 -0.002046545 -0.001029895 8 1 0.000796409 0.000910119 -0.002353184 9 6 -0.000879097 0.000540462 -0.003670575 10 1 0.000368994 -0.000677565 -0.000207965 11 1 -0.001664403 0.001368220 0.001461731 12 6 -0.000196313 0.002438333 -0.001817284 13 1 0.000655933 0.001651814 -0.000515679 14 1 0.000190403 -0.001208550 -0.001519793 15 6 0.006771370 -0.001597643 0.000088859 16 6 -0.017576571 0.006454150 -0.011894671 17 6 0.023998248 -0.005035253 0.004490721 18 6 -0.003099863 0.000548543 -0.003987097 19 8 -0.002500382 -0.000331593 -0.000652501 20 1 -0.000466095 0.001306756 -0.001291011 21 1 -0.001013985 -0.000892242 0.000180517 22 8 -0.005628187 0.002228027 -0.000440265 23 8 0.004055456 -0.000374782 0.006857060 ------------------------------------------------------------------- Cartesian Forces: Max 0.023998248 RMS 0.006356456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016562488 RMS 0.002491316 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13426 -0.00234 0.00180 0.00637 0.00799 Eigenvalues --- 0.00859 0.01187 0.01434 0.01750 0.01997 Eigenvalues --- 0.02084 0.02582 0.02644 0.02854 0.02960 Eigenvalues --- 0.03155 0.03377 0.03412 0.03601 0.03670 Eigenvalues --- 0.03799 0.03866 0.04020 0.04213 0.04394 Eigenvalues --- 0.05185 0.05408 0.06133 0.06418 0.07000 Eigenvalues --- 0.07248 0.07353 0.08517 0.09931 0.10817 Eigenvalues --- 0.11394 0.12477 0.13001 0.15128 0.17827 Eigenvalues --- 0.26606 0.28101 0.29236 0.30480 0.31706 Eigenvalues --- 0.31930 0.32228 0.32335 0.32375 0.32977 Eigenvalues --- 0.33594 0.35214 0.36536 0.37481 0.38334 Eigenvalues --- 0.39201 0.40404 0.45046 0.47608 0.52320 Eigenvalues --- 0.61471 0.77624 1.00913 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.60177 0.53335 0.20595 -0.19182 -0.17037 R1 D75 D83 D84 D32 1 -0.15986 -0.13785 0.13170 0.12882 0.11169 RFO step: Lambda0=2.329462062D-04 Lambda=-7.84497150D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.10296721 RMS(Int)= 0.00462607 Iteration 2 RMS(Cart)= 0.00571779 RMS(Int)= 0.00130746 Iteration 3 RMS(Cart)= 0.00001420 RMS(Int)= 0.00130739 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60790 0.01168 0.00000 0.03633 0.03744 2.64535 R2 2.67695 -0.00849 0.00000 -0.06218 -0.06020 2.61675 R3 2.07286 0.00095 0.00000 0.00568 0.00568 2.07855 R4 2.08130 0.00155 0.00000 -0.00088 -0.00088 2.08042 R5 2.82997 -0.00362 0.00000 -0.01336 -0.01390 2.81607 R6 4.03896 0.00600 0.00000 0.10410 0.10395 4.14291 R7 2.61767 0.00238 0.00000 0.02492 0.02567 2.64334 R8 2.08044 0.00225 0.00000 0.00368 0.00368 2.08412 R9 2.79986 0.00353 0.00000 0.01488 0.01390 2.81376 R10 4.21984 0.00395 0.00000 -0.11743 -0.11741 4.10243 R11 2.07502 0.00097 0.00000 0.00204 0.00204 2.07706 R12 2.12486 0.00057 0.00000 0.00235 0.00235 2.12721 R13 2.12566 -0.00010 0.00000 -0.00059 -0.00059 2.12507 R14 2.87020 0.00055 0.00000 0.00706 0.00553 2.87573 R15 2.11836 0.00000 0.00000 0.00141 0.00141 2.11977 R16 2.13052 -0.00030 0.00000 0.00012 0.00012 2.13064 R17 2.79845 0.00117 0.00000 0.02764 0.02763 2.82607 R18 2.66467 -0.00083 0.00000 0.00107 0.00121 2.66588 R19 2.31237 -0.00595 0.00000 -0.00352 -0.00352 2.30884 R20 2.69399 -0.01656 0.00000 -0.05089 -0.05141 2.64259 R21 2.06103 -0.00061 0.00000 0.00474 0.00474 2.06577 R22 2.82117 -0.00205 0.00000 -0.00837 -0.00844 2.81273 R23 2.06631 -0.00040 0.00000 -0.00155 -0.00155 2.06476 R24 2.66165 -0.00315 0.00000 0.00226 0.00236 2.66401 R25 2.31275 -0.00797 0.00000 -0.00705 -0.00705 2.30569 A1 2.02827 0.00201 0.00000 0.02920 0.02811 2.05638 A2 2.18902 -0.00686 0.00000 -0.11713 -0.11768 2.07134 A3 2.04201 0.00479 0.00000 0.09722 0.09804 2.14006 A4 2.10255 0.00157 0.00000 0.01584 0.01634 2.11889 A5 2.06336 -0.00074 0.00000 -0.00492 -0.00525 2.05811 A6 1.58138 0.00075 0.00000 -0.01045 -0.01250 1.56888 A7 2.01275 -0.00020 0.00000 0.01339 0.01212 2.02487 A8 1.70855 0.00067 0.00000 0.00282 0.00471 1.71327 A9 1.85593 -0.00261 0.00000 -0.04280 -0.04351 1.81242 A10 2.06256 0.00086 0.00000 0.02457 0.02408 2.08664 A11 2.13848 -0.00071 0.00000 -0.03350 -0.03346 2.10502 A12 1.58287 0.00243 0.00000 0.05365 0.05137 1.63424 A13 2.03131 0.00017 0.00000 -0.00265 -0.00290 2.02841 A14 1.70927 0.00185 0.00000 0.02575 0.02631 1.73558 A15 1.72057 -0.00514 0.00000 -0.04449 -0.04394 1.67663 A16 2.06856 -0.00043 0.00000 0.01124 0.00959 2.07815 A17 2.08731 0.00002 0.00000 0.02414 0.02415 2.11146 A18 2.10408 0.00040 0.00000 -0.02385 -0.02362 2.08046 A19 1.92510 -0.00061 0.00000 -0.01071 -0.01072 1.91438 A20 1.90962 -0.00089 0.00000 -0.01251 -0.01169 1.89794 A21 1.94888 0.00189 0.00000 0.02566 0.02447 1.97335 A22 1.83420 0.00086 0.00000 0.01400 0.01373 1.84793 A23 1.92034 -0.00077 0.00000 -0.00671 -0.00692 1.91343 A24 1.92232 -0.00057 0.00000 -0.01086 -0.00977 1.91255 A25 1.97584 -0.00142 0.00000 0.01098 0.00894 1.98478 A26 1.94177 -0.00055 0.00000 -0.00745 -0.00632 1.93545 A27 1.84464 0.00116 0.00000 0.00984 0.00994 1.85458 A28 1.92129 0.00145 0.00000 0.00192 0.00106 1.92236 A29 1.90288 -0.00028 0.00000 -0.00374 -0.00174 1.90114 A30 1.87273 -0.00034 0.00000 -0.01262 -0.01291 1.85982 A31 1.90754 -0.00019 0.00000 -0.00301 -0.00356 1.90398 A32 2.35440 0.00004 0.00000 -0.00245 -0.00247 2.35193 A33 2.02063 0.00017 0.00000 0.00665 0.00664 2.02727 A34 1.77104 -0.00135 0.00000 0.01236 0.01430 1.78534 A35 1.81378 0.00270 0.00000 0.06446 0.06066 1.87444 A36 1.52104 -0.00094 0.00000 0.01267 0.01427 1.53531 A37 1.86881 0.00040 0.00000 -0.00907 -0.00901 1.85980 A38 2.10895 0.00016 0.00000 -0.02208 -0.02340 2.08555 A39 2.22639 -0.00076 0.00000 -0.00713 -0.01042 2.21597 A40 1.91478 0.00113 0.00000 -0.03646 -0.03948 1.87530 A41 1.73364 -0.00331 0.00000 -0.06197 -0.06047 1.67317 A42 1.58135 0.00056 0.00000 0.03345 0.03524 1.61660 A43 1.85631 0.00272 0.00000 0.02490 0.02486 1.88117 A44 2.18422 -0.00154 0.00000 0.00021 -0.00132 2.18290 A45 2.09847 -0.00052 0.00000 0.00675 0.00657 2.10504 A46 1.90605 0.00038 0.00000 -0.00843 -0.00887 1.89718 A47 2.34751 0.00011 0.00000 0.00656 0.00677 2.35428 A48 2.02959 -0.00049 0.00000 0.00190 0.00212 2.03171 A49 1.88592 -0.00331 0.00000 -0.00373 -0.00397 1.88195 D1 -3.00481 0.00156 0.00000 0.04708 0.04787 -2.95694 D2 0.63405 0.00024 0.00000 -0.01037 -0.01028 0.62377 D3 -1.26769 0.00296 0.00000 0.04585 0.04749 -1.22020 D4 -0.10435 0.00199 0.00000 0.10841 0.10628 0.00192 D5 -2.74868 0.00066 0.00000 0.05096 0.04813 -2.70055 D6 1.63277 0.00338 0.00000 0.10718 0.10590 1.73867 D7 0.04734 -0.00016 0.00000 -0.02959 -0.02950 0.01783 D8 2.96037 -0.00012 0.00000 0.02302 0.02432 2.98470 D9 -2.87407 0.00109 0.00000 -0.05568 -0.05927 -2.93335 D10 0.03896 0.00113 0.00000 -0.00307 -0.00545 0.03352 D11 -0.81106 0.00183 0.00000 0.09675 0.09536 -0.71571 D12 -2.98549 0.00142 0.00000 0.09163 0.09208 -2.89341 D13 1.27054 0.00144 0.00000 0.10473 0.10493 1.37547 D14 2.80274 0.00006 0.00000 0.04116 0.03879 2.84153 D15 0.62832 -0.00035 0.00000 0.03604 0.03552 0.66383 D16 -1.39884 -0.00033 0.00000 0.04914 0.04836 -1.35048 D17 0.93039 0.00089 0.00000 0.05682 0.05342 0.98381 D18 -1.24404 0.00048 0.00000 0.05170 0.05014 -1.19389 D19 3.01199 0.00050 0.00000 0.06480 0.06299 3.07498 D20 1.07228 -0.00276 0.00000 0.08516 0.08190 1.15417 D21 3.01353 -0.00087 0.00000 0.07347 0.07340 3.08694 D22 -1.16130 -0.00165 0.00000 0.08013 0.07933 -1.08198 D23 -3.10098 -0.00098 0.00000 0.09974 0.09680 -3.00419 D24 -1.15972 0.00091 0.00000 0.08805 0.08830 -1.07142 D25 0.94863 0.00013 0.00000 0.09471 0.09422 1.04285 D26 -1.01740 -0.00177 0.00000 0.10164 0.09808 -0.91932 D27 0.92385 0.00012 0.00000 0.08996 0.08959 1.01344 D28 3.03220 -0.00066 0.00000 0.09662 0.09551 3.12771 D29 2.93126 0.00006 0.00000 0.04497 0.04493 2.97619 D30 0.02050 0.00008 0.00000 -0.01471 -0.01431 0.00619 D31 -0.55988 0.00118 0.00000 0.00653 0.00629 -0.55359 D32 2.81254 0.00120 0.00000 -0.05316 -0.05295 2.75959 D33 1.19667 -0.00345 0.00000 -0.01606 -0.01819 1.17848 D34 -1.71410 -0.00344 0.00000 -0.07575 -0.07743 -1.79153 D35 2.48416 -0.00011 0.00000 0.06918 0.06852 2.55268 D36 -1.78958 0.00007 0.00000 0.07284 0.07244 -1.71714 D37 0.34313 -0.00001 0.00000 0.06755 0.06812 0.41125 D38 -1.00117 0.00113 0.00000 0.03661 0.03645 -0.96472 D39 1.00828 0.00131 0.00000 0.04027 0.04037 1.04865 D40 3.14099 0.00123 0.00000 0.03498 0.03605 -3.10615 D41 0.80242 0.00049 0.00000 0.04120 0.04211 0.84453 D42 2.81186 0.00068 0.00000 0.04486 0.04603 2.85789 D43 -1.33861 0.00060 0.00000 0.03957 0.04171 -1.29690 D44 -2.99614 -0.00016 0.00000 0.12445 0.12585 -2.87029 D45 -1.05816 0.00065 0.00000 0.13909 0.14193 -0.91623 D46 1.17694 -0.00004 0.00000 0.14361 0.14565 1.32259 D47 1.21735 -0.00160 0.00000 0.08836 0.08769 1.30504 D48 -3.12786 -0.00079 0.00000 0.10300 0.10377 -3.02409 D49 -0.89276 -0.00148 0.00000 0.10753 0.10749 -0.78527 D50 -0.84820 -0.00100 0.00000 0.09543 0.09535 -0.75285 D51 1.08978 -0.00019 0.00000 0.11007 0.11142 1.20120 D52 -2.95830 -0.00089 0.00000 0.11460 0.11514 -2.84316 D53 0.30310 -0.00013 0.00000 -0.10593 -0.10656 0.19654 D54 2.48860 -0.00078 0.00000 -0.10603 -0.10735 2.38125 D55 -1.74468 -0.00052 0.00000 -0.12242 -0.12337 -1.86805 D56 -1.84065 -0.00011 0.00000 -0.10520 -0.10477 -1.94542 D57 0.34485 -0.00076 0.00000 -0.10530 -0.10556 0.23929 D58 2.39476 -0.00050 0.00000 -0.12169 -0.12159 2.27317 D59 2.42850 -0.00038 0.00000 -0.11200 -0.11179 2.31671 D60 -1.66919 -0.00103 0.00000 -0.11210 -0.11258 -1.78177 D61 0.38072 -0.00077 0.00000 -0.12849 -0.12860 0.25212 D62 1.88515 0.00157 0.00000 0.07113 0.06831 1.95346 D63 -0.01050 -0.00098 0.00000 -0.00131 -0.00101 -0.01150 D64 -2.76515 -0.00033 0.00000 0.08844 0.08784 -2.67731 D65 -1.29708 0.00228 0.00000 0.11076 0.10859 -1.18849 D66 3.09046 -0.00028 0.00000 0.03832 0.03927 3.12973 D67 0.33581 0.00037 0.00000 0.12807 0.12812 0.46392 D68 0.00056 0.00104 0.00000 0.02995 0.02917 0.02973 D69 -3.10907 0.00048 0.00000 -0.00104 -0.00251 -3.11158 D70 0.00935 -0.00126 0.00000 -0.13605 -0.13684 -0.12749 D71 -1.85008 0.00079 0.00000 -0.06186 -0.06317 -1.91324 D72 1.84929 -0.00044 0.00000 -0.12109 -0.12295 1.72634 D73 1.87491 -0.00154 0.00000 -0.10005 -0.09962 1.77530 D74 0.01549 0.00051 0.00000 -0.02587 -0.02595 -0.01046 D75 -2.56832 -0.00072 0.00000 -0.08510 -0.08573 -2.65405 D76 -1.68778 -0.00195 0.00000 -0.20215 -0.20094 -1.88872 D77 2.73598 0.00011 0.00000 -0.12797 -0.12727 2.60872 D78 0.15217 -0.00113 0.00000 -0.18720 -0.18705 -0.03488 D79 -2.00285 -0.00068 0.00000 0.10146 0.10420 -1.89865 D80 1.14867 -0.00098 0.00000 0.09789 0.10017 1.24884 D81 -0.01572 0.00009 0.00000 0.04514 0.04487 0.02915 D82 3.13580 -0.00021 0.00000 0.04156 0.04084 -3.10655 D83 2.60119 0.00078 0.00000 0.09789 0.09804 2.69923 D84 -0.53047 0.00048 0.00000 0.09432 0.09400 -0.43647 D85 0.00925 -0.00075 0.00000 -0.04653 -0.04531 -0.03606 D86 -3.14024 -0.00051 0.00000 -0.04364 -0.04208 3.10087 Item Value Threshold Converged? Maximum Force 0.016562 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.449638 0.001800 NO RMS Displacement 0.102585 0.001200 NO Predicted change in Energy=-6.402626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587359 2.212195 2.311993 2 6 0 -2.683655 1.608092 1.052872 3 6 0 -0.748219 0.734851 2.749378 4 6 0 -1.605965 1.754512 3.175044 5 1 0 -3.164758 3.128615 2.503325 6 1 0 -1.386468 2.283055 4.113425 7 1 0 0.130398 0.471945 3.361937 8 1 0 -3.319324 2.032085 0.260306 9 6 0 -1.223423 -0.308164 1.798928 10 1 0 -0.377631 -0.620840 1.125126 11 1 0 -1.507437 -1.226470 2.382572 12 6 0 -2.406415 0.147058 0.956858 13 1 0 -2.262411 -0.163441 -0.111385 14 1 0 -3.336927 -0.375411 1.320723 15 6 0 0.919630 0.972501 0.405533 16 6 0 0.217869 1.981483 1.257583 17 6 0 -0.788992 2.541301 0.464900 18 6 0 -0.716456 1.904878 -0.878655 19 8 0 0.311014 0.939729 -0.866731 20 1 0 0.760258 2.468468 2.072232 21 1 0 -1.191841 3.550224 0.581582 22 8 0 1.860485 0.211074 0.572225 23 8 0 -1.322001 2.039902 -1.929264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399857 0.000000 3 C 2.399227 2.717829 0.000000 4 C 1.384726 2.384632 1.398796 0.000000 5 H 1.099919 2.155751 3.410324 2.183850 0.000000 6 H 2.166176 3.391939 2.159843 1.099134 2.543562 7 H 3.393679 3.813333 1.102867 2.166764 4.318931 8 H 2.185779 1.100911 3.806426 3.392395 2.501480 9 C 2.911317 2.522085 1.488977 2.508917 4.009539 10 H 3.783865 3.207975 2.147888 3.369460 4.870925 11 H 3.604946 3.344598 2.134886 3.086094 4.661336 12 C 2.476676 1.490201 2.511622 2.853941 3.443301 13 H 3.409105 2.161312 3.359117 3.861357 4.299834 14 H 2.870571 2.105420 3.158346 3.312297 3.702214 15 C 4.179762 3.715735 2.886487 3.828885 5.072651 16 C 3.005714 2.932605 2.170915 2.656039 3.782850 17 C 2.598881 2.192335 2.912690 2.937917 3.185024 18 C 3.711463 2.772860 3.812164 4.152868 4.350806 19 O 4.485980 3.619340 3.773617 4.546935 5.313143 20 H 3.365962 3.693221 2.395716 2.706462 4.003422 21 H 2.594632 2.493893 3.580847 3.181528 2.786262 22 O 5.178281 4.778273 3.437975 4.601428 6.123256 23 O 4.429342 3.306614 4.891020 5.120160 4.922285 6 7 8 9 10 6 H 0.000000 7 H 2.479060 0.000000 8 H 4.318037 4.894357 0.000000 9 C 3.478202 2.210067 3.498131 0.000000 10 H 4.287223 2.540786 4.054562 1.125673 0.000000 11 H 3.915003 2.554657 4.290120 1.124540 1.795666 12 C 3.945464 3.510752 2.207241 1.521769 2.175763 13 H 4.960004 4.265351 2.464864 2.179389 2.300123 14 H 4.320985 4.111802 2.630747 2.167972 2.975891 15 C 4.558959 3.100608 4.371789 2.859079 2.177025 16 C 3.289480 2.591267 3.675440 2.759142 2.672873 17 C 3.706130 3.677001 2.589157 3.176131 3.256416 18 C 5.051020 4.555555 2.844000 3.510559 3.241788 19 O 5.430278 4.258295 3.955098 3.319257 2.622423 20 H 2.968043 2.458895 4.485141 3.423357 3.425729 21 H 3.757328 4.353676 2.633277 4.045997 4.284408 22 O 5.232199 3.292985 5.499436 3.359300 2.450907 23 O 6.047922 5.706554 2.963709 4.407102 4.159409 11 12 13 14 15 11 H 0.000000 12 C 2.174259 0.000000 13 H 2.814221 1.121735 0.000000 14 H 2.280100 1.127486 1.802901 0.000000 15 C 3.825548 3.471008 3.418033 4.557710 0.000000 16 C 3.812249 3.215963 3.553387 4.265620 1.495494 17 C 4.288324 2.930951 3.133479 3.966309 2.320355 18 C 4.589836 3.052049 2.693812 4.111430 2.279308 19 O 4.307801 3.367227 2.900007 4.452192 1.410724 20 H 4.346415 4.081767 4.564171 5.043743 2.245262 21 H 5.114682 3.632845 3.926529 4.534130 3.336759 22 O 4.084946 4.284680 4.195933 5.283683 1.221788 23 O 5.412532 3.617804 3.007286 4.522840 3.408157 16 17 18 19 20 16 C 0.000000 17 C 1.398396 0.000000 18 C 2.332883 1.488435 0.000000 19 O 2.367833 2.355480 1.409733 0.000000 20 H 1.093157 2.233606 3.347544 3.343107 0.000000 21 H 2.214770 1.092625 2.250655 3.342285 2.683826 22 O 2.510429 3.530043 3.408027 2.236603 2.925124 23 O 3.539860 2.503502 1.220121 2.237430 4.531163 21 22 23 21 H 0.000000 22 O 4.524014 0.000000 23 O 2.932979 4.441877 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252102 -0.827576 -0.604362 2 6 0 -1.295287 -1.350959 0.273234 3 6 0 -1.443335 1.348999 -0.000454 4 6 0 -2.329014 0.549267 -0.730269 5 1 0 -2.778733 -1.515248 -1.282292 6 1 0 -2.954387 1.012313 -1.506537 7 1 0 -1.388927 2.430597 -0.209023 8 1 0 -1.063399 -2.426976 0.293710 9 6 0 -0.950302 0.910835 1.334455 10 1 0 0.106629 1.268023 1.484295 11 1 0 -1.562193 1.418068 2.130001 12 6 0 -1.012464 -0.597378 1.527358 13 1 0 -0.068847 -0.964250 2.010349 14 1 0 -1.853014 -0.840815 2.238301 15 6 0 1.424424 1.127647 -0.242885 16 6 0 0.295312 0.683129 -1.116964 17 6 0 0.298222 -0.715033 -1.091560 18 6 0 1.425486 -1.151575 -0.223146 19 8 0 2.065482 -0.007699 0.295796 20 1 0 -0.034574 1.324991 -1.938049 21 1 0 -0.065514 -1.358332 -1.896352 22 8 0 1.883614 2.211469 0.084588 23 8 0 1.888069 -2.230333 0.110011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166410 0.8825313 0.6768979 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 470.6268128406 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) = -0.467632012310E-01 A.U. after 16 cycles Convg = 0.4472D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009170203 0.003795050 -0.016570982 2 6 -0.000199343 -0.000021858 0.006772106 3 6 -0.005132082 0.002090772 0.001608759 4 6 0.012683752 -0.007883624 0.008887421 5 1 0.001124386 -0.000019877 0.003648189 6 1 -0.001126605 0.001076757 0.000901858 7 1 0.000260507 0.000068510 -0.001634556 8 1 0.000686332 0.001229272 0.000020152 9 6 -0.000735157 0.000224857 -0.000401981 10 1 -0.002568046 -0.004537450 0.001752399 11 1 -0.000954460 0.000673460 0.000770641 12 6 0.000129384 -0.000187856 -0.000950690 13 1 0.001430853 0.001108545 -0.000685102 14 1 0.000058583 -0.000513157 -0.000685851 15 6 0.002359298 0.001434729 0.000683210 16 6 0.011195203 -0.004355230 0.001769390 17 6 -0.006496300 0.004498423 -0.007176516 18 6 0.000051251 -0.001151986 0.002050519 19 8 0.001233801 0.000670552 0.000559750 20 1 -0.000728275 0.000623610 -0.000063124 21 1 -0.002740560 -0.000788676 -0.000279534 22 8 -0.001286903 0.002444892 -0.000990272 23 8 -0.000075414 -0.000479714 0.000014214 ------------------------------------------------------------------- Cartesian Forces: Max 0.016570982 RMS 0.004011795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011102055 RMS 0.001822368 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13371 -0.00473 0.00340 0.00659 0.00801 Eigenvalues --- 0.00869 0.01183 0.01426 0.01743 0.02015 Eigenvalues --- 0.02214 0.02589 0.02664 0.02867 0.03000 Eigenvalues --- 0.03153 0.03402 0.03457 0.03600 0.03720 Eigenvalues --- 0.03801 0.03845 0.04005 0.04153 0.04369 Eigenvalues --- 0.05273 0.05437 0.06080 0.06413 0.07006 Eigenvalues --- 0.07309 0.07674 0.08615 0.09932 0.10836 Eigenvalues --- 0.11379 0.12567 0.12998 0.15335 0.18019 Eigenvalues --- 0.26742 0.28160 0.29320 0.30497 0.31706 Eigenvalues --- 0.31935 0.32231 0.32336 0.32378 0.33034 Eigenvalues --- 0.33844 0.35392 0.36591 0.37492 0.38362 Eigenvalues --- 0.39342 0.40634 0.45053 0.47669 0.52313 Eigenvalues --- 0.61473 0.77646 1.00918 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.60338 0.52978 0.20487 -0.19668 -0.17153 R1 D75 D83 D84 D32 1 -0.15494 -0.14043 0.13480 0.13173 0.10969 RFO step: Lambda0=1.231646637D-04 Lambda=-8.84765921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08722954 RMS(Int)= 0.00649208 Iteration 2 RMS(Cart)= 0.00669532 RMS(Int)= 0.00098006 Iteration 3 RMS(Cart)= 0.00005953 RMS(Int)= 0.00097827 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64535 -0.00458 0.00000 -0.00809 -0.00835 2.63699 R2 2.61675 0.01110 0.00000 0.03018 0.02963 2.64638 R3 2.07855 0.00003 0.00000 -0.00533 -0.00533 2.07322 R4 2.08042 0.00006 0.00000 0.00201 0.00201 2.08243 R5 2.81607 0.00074 0.00000 -0.00599 -0.00558 2.81050 R6 4.14291 -0.00063 0.00000 -0.07288 -0.07275 4.07016 R7 2.64334 -0.00446 0.00000 -0.00305 -0.00330 2.64004 R8 2.08412 -0.00072 0.00000 -0.00359 -0.00359 2.08053 R9 2.81376 0.00264 0.00000 0.00811 0.00800 2.82176 R10 4.10243 0.00578 0.00000 0.06403 0.06398 4.16642 R11 2.07706 0.00106 0.00000 -0.00178 -0.00178 2.07528 R12 2.12721 -0.00172 0.00000 -0.01017 -0.01017 2.11704 R13 2.12507 0.00009 0.00000 0.00386 0.00386 2.12893 R14 2.87573 0.00056 0.00000 -0.00604 -0.00567 2.87006 R15 2.11977 0.00053 0.00000 0.00268 0.00268 2.12246 R16 2.13064 -0.00003 0.00000 -0.00163 -0.00163 2.12900 R17 2.82607 -0.00234 0.00000 -0.01844 -0.01857 2.80750 R18 2.66588 -0.00094 0.00000 -0.00568 -0.00605 2.65983 R19 2.30884 -0.00265 0.00000 -0.00105 -0.00105 2.30779 R20 2.64259 0.00986 0.00000 0.06855 0.06906 2.71164 R21 2.06577 -0.00013 0.00000 -0.00080 -0.00080 2.06497 R22 2.81273 -0.00107 0.00000 -0.00479 -0.00449 2.80825 R23 2.06476 0.00025 0.00000 -0.00263 -0.00263 2.06213 R24 2.66401 0.00023 0.00000 -0.00442 -0.00454 2.65947 R25 2.30569 -0.00003 0.00000 -0.00449 -0.00449 2.30120 A1 2.05638 -0.00064 0.00000 -0.00556 -0.00643 2.04995 A2 2.07134 0.00418 0.00000 0.05785 0.05821 2.12955 A3 2.14006 -0.00340 0.00000 -0.04680 -0.04676 2.09330 A4 2.11889 -0.00026 0.00000 -0.02548 -0.02641 2.09248 A5 2.05811 0.00002 0.00000 0.04205 0.04103 2.09914 A6 1.56888 -0.00105 0.00000 -0.00693 -0.00652 1.56236 A7 2.02487 0.00026 0.00000 0.00019 0.00122 2.02609 A8 1.71327 -0.00142 0.00000 -0.04047 -0.04039 1.67287 A9 1.81242 0.00245 0.00000 0.00755 0.00600 1.81842 A10 2.08664 -0.00037 0.00000 0.00654 0.00609 2.09273 A11 2.10502 -0.00025 0.00000 -0.01041 -0.01226 2.09276 A12 1.63424 -0.00124 0.00000 -0.00214 -0.00094 1.63330 A13 2.02841 0.00025 0.00000 -0.00830 -0.00659 2.02182 A14 1.73558 -0.00066 0.00000 -0.02647 -0.02605 1.70952 A15 1.67663 0.00290 0.00000 0.06093 0.05957 1.73620 A16 2.07815 -0.00054 0.00000 -0.01899 -0.01970 2.05845 A17 2.11146 -0.00112 0.00000 -0.04369 -0.04331 2.06815 A18 2.08046 0.00175 0.00000 0.06500 0.06528 2.14573 A19 1.91438 0.00162 0.00000 0.02444 0.02642 1.94080 A20 1.89794 -0.00007 0.00000 -0.02420 -0.02296 1.87498 A21 1.97335 -0.00029 0.00000 0.01198 0.00646 1.97981 A22 1.84793 -0.00103 0.00000 -0.00651 -0.00714 1.84079 A23 1.91343 -0.00078 0.00000 -0.00005 0.00068 1.91410 A24 1.91255 0.00051 0.00000 -0.00710 -0.00505 1.90750 A25 1.98478 0.00123 0.00000 -0.00448 -0.00925 1.97553 A26 1.93545 0.00010 0.00000 -0.00652 -0.00540 1.93005 A27 1.85458 -0.00099 0.00000 0.00844 0.01025 1.86483 A28 1.92236 -0.00078 0.00000 0.00191 0.00350 1.92586 A29 1.90114 -0.00005 0.00000 0.00243 0.00362 1.90476 A30 1.85982 0.00046 0.00000 -0.00120 -0.00191 1.85791 A31 1.90398 0.00056 0.00000 0.01119 0.01111 1.91509 A32 2.35193 0.00001 0.00000 -0.00434 -0.00430 2.34763 A33 2.02727 -0.00057 0.00000 -0.00686 -0.00682 2.02045 A34 1.78534 0.00315 0.00000 0.08732 0.08745 1.87279 A35 1.87444 -0.00271 0.00000 -0.04727 -0.04780 1.82664 A36 1.53531 0.00066 0.00000 0.02882 0.02874 1.56405 A37 1.85980 -0.00046 0.00000 -0.00855 -0.00814 1.85166 A38 2.08555 -0.00074 0.00000 -0.00892 -0.01205 2.07350 A39 2.21597 0.00075 0.00000 -0.01552 -0.01498 2.20099 A40 1.87530 0.00088 0.00000 0.01875 0.01788 1.89317 A41 1.67317 0.00200 0.00000 0.02533 0.02601 1.69918 A42 1.61660 -0.00278 0.00000 -0.07399 -0.07337 1.54323 A43 1.88117 -0.00222 0.00000 -0.01515 -0.01604 1.86513 A44 2.18290 0.00204 0.00000 0.02818 0.02882 2.21173 A45 2.10504 0.00032 0.00000 0.00613 0.00572 2.11076 A46 1.89718 0.00074 0.00000 0.00860 0.00917 1.90635 A47 2.35428 -0.00003 0.00000 -0.00214 -0.00245 2.35183 A48 2.03171 -0.00071 0.00000 -0.00650 -0.00680 2.02491 A49 1.88195 0.00141 0.00000 0.00379 0.00373 1.88568 D1 -2.95694 0.00018 0.00000 0.03364 0.03273 -2.92421 D2 0.62377 0.00005 0.00000 -0.00982 -0.01083 0.61294 D3 -1.22020 -0.00217 0.00000 -0.02079 -0.02029 -1.24049 D4 0.00192 0.00064 0.00000 0.06070 0.06081 0.06274 D5 -2.70055 0.00051 0.00000 0.01724 0.01725 -2.68330 D6 1.73867 -0.00171 0.00000 0.00627 0.00779 1.74646 D7 0.01783 0.00014 0.00000 -0.01565 -0.01569 0.00215 D8 2.98470 0.00085 0.00000 0.00621 0.00600 2.99070 D9 -2.93335 -0.00120 0.00000 -0.05575 -0.05481 -2.98816 D10 0.03352 -0.00049 0.00000 -0.03389 -0.03313 0.00039 D11 -0.71571 0.00003 0.00000 0.11854 0.11881 -0.59690 D12 -2.89341 0.00005 0.00000 0.12465 0.12543 -2.76798 D13 1.37547 0.00001 0.00000 0.12462 0.12469 1.50016 D14 2.84153 0.00003 0.00000 0.08461 0.08428 2.92581 D15 0.66383 0.00005 0.00000 0.09072 0.09090 0.75473 D16 -1.35048 0.00001 0.00000 0.09068 0.09016 -1.26031 D17 0.98381 0.00018 0.00000 0.12801 0.12801 1.11182 D18 -1.19389 0.00020 0.00000 0.13412 0.13463 -1.05926 D19 3.07498 0.00017 0.00000 0.13409 0.13390 -3.07430 D20 1.15417 0.00110 0.00000 0.04890 0.04967 1.20384 D21 3.08694 -0.00033 0.00000 0.04643 0.04690 3.13383 D22 -1.08198 -0.00019 0.00000 0.04463 0.04444 -1.03754 D23 -3.00419 0.00054 0.00000 0.01840 0.01936 -2.98483 D24 -1.07142 -0.00090 0.00000 0.01593 0.01658 -1.05484 D25 1.04285 -0.00075 0.00000 0.01413 0.01412 1.05697 D26 -0.91932 0.00104 0.00000 0.00616 0.00803 -0.91129 D27 1.01344 -0.00039 0.00000 0.00370 0.00526 1.01870 D28 3.12771 -0.00024 0.00000 0.00190 0.00280 3.13051 D29 2.97619 0.00009 0.00000 -0.01335 -0.01231 2.96388 D30 0.00619 -0.00033 0.00000 -0.02396 -0.02356 -0.01738 D31 -0.55359 -0.00094 0.00000 -0.05097 -0.04951 -0.60310 D32 2.75959 -0.00136 0.00000 -0.06159 -0.06077 2.69882 D33 1.17848 0.00166 0.00000 0.01752 0.01751 1.19599 D34 -1.79153 0.00125 0.00000 0.00690 0.00625 -1.78527 D35 2.55268 0.00171 0.00000 0.18421 0.18409 2.73677 D36 -1.71714 0.00133 0.00000 0.17629 0.17674 -1.54040 D37 0.41125 0.00173 0.00000 0.15794 0.15838 0.56963 D38 -0.96472 0.00059 0.00000 0.15099 0.15113 -0.81359 D39 1.04865 0.00021 0.00000 0.14306 0.14378 1.19243 D40 -3.10615 0.00061 0.00000 0.12471 0.12542 -2.98073 D41 0.84453 0.00144 0.00000 0.15142 0.15157 0.99609 D42 2.85789 0.00106 0.00000 0.14349 0.14422 3.00211 D43 -1.29690 0.00147 0.00000 0.12514 0.12586 -1.17104 D44 -2.87029 -0.00159 0.00000 -0.00113 0.00004 -2.87025 D45 -0.91623 -0.00173 0.00000 0.00948 0.00828 -0.90795 D46 1.32259 -0.00124 0.00000 -0.00593 -0.00699 1.31560 D47 1.30504 -0.00081 0.00000 -0.00279 -0.00172 1.30332 D48 -3.02409 -0.00095 0.00000 0.00783 0.00653 -3.01756 D49 -0.78527 -0.00046 0.00000 -0.00759 -0.00875 -0.79402 D50 -0.75285 -0.00164 0.00000 -0.00358 -0.00336 -0.75621 D51 1.20120 -0.00178 0.00000 0.00703 0.00489 1.20609 D52 -2.84316 -0.00129 0.00000 -0.00838 -0.01039 -2.85355 D53 0.19654 -0.00103 0.00000 -0.18297 -0.18226 0.01428 D54 2.38125 -0.00059 0.00000 -0.19352 -0.19361 2.18764 D55 -1.86805 -0.00051 0.00000 -0.19246 -0.19180 -2.05985 D56 -1.94542 -0.00234 0.00000 -0.22286 -0.22186 -2.16728 D57 0.23929 -0.00190 0.00000 -0.23340 -0.23321 0.00608 D58 2.27317 -0.00182 0.00000 -0.23234 -0.23140 2.04177 D59 2.31671 -0.00095 0.00000 -0.21095 -0.21082 2.10589 D60 -1.78177 -0.00051 0.00000 -0.22149 -0.22217 -2.00394 D61 0.25212 -0.00043 0.00000 -0.22044 -0.22036 0.03176 D62 1.95346 -0.00232 0.00000 -0.03015 -0.03062 1.92284 D63 -0.01150 -0.00046 0.00000 -0.01095 -0.01087 -0.02238 D64 -2.67731 0.00011 0.00000 0.05257 0.05171 -2.62560 D65 -1.18849 -0.00218 0.00000 -0.02438 -0.02454 -1.21303 D66 3.12973 -0.00032 0.00000 -0.00517 -0.00479 3.12494 D67 0.46392 0.00024 0.00000 0.05835 0.05779 0.52171 D68 0.02973 -0.00019 0.00000 0.00860 0.00843 0.03816 D69 -3.11158 -0.00029 0.00000 0.00404 0.00361 -3.10796 D70 -0.12749 0.00042 0.00000 -0.03621 -0.03578 -0.16328 D71 -1.91324 -0.00131 0.00000 -0.06611 -0.06558 -1.97882 D72 1.72634 -0.00148 0.00000 -0.10439 -0.10426 1.62209 D73 1.77530 0.00263 0.00000 0.03877 0.03876 1.81405 D74 -0.01046 0.00091 0.00000 0.00887 0.00897 -0.00149 D75 -2.65405 0.00074 0.00000 -0.02942 -0.02971 -2.68377 D76 -1.88872 0.00144 0.00000 -0.02839 -0.02853 -1.91725 D77 2.60872 -0.00029 0.00000 -0.05829 -0.05833 2.55039 D78 -0.03488 -0.00046 0.00000 -0.09658 -0.09701 -0.13189 D79 -1.89865 -0.00229 0.00000 -0.03035 -0.02949 -1.92814 D80 1.24884 -0.00129 0.00000 -0.02057 -0.01975 1.22909 D81 0.02915 -0.00109 0.00000 -0.00402 -0.00432 0.02483 D82 -3.10655 -0.00009 0.00000 0.00576 0.00542 -3.10112 D83 2.69923 -0.00029 0.00000 0.04012 0.04003 2.73926 D84 -0.43647 0.00070 0.00000 0.04990 0.04977 -0.38669 D85 -0.03606 0.00071 0.00000 -0.00325 -0.00283 -0.03889 D86 3.10087 -0.00007 0.00000 -0.01098 -0.01053 3.09034 Item Value Threshold Converged? Maximum Force 0.011102 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.445303 0.001800 NO RMS Displacement 0.088282 0.001200 NO Predicted change in Energy=-8.141846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572003 2.213303 2.301871 2 6 0 -2.658762 1.583062 1.059891 3 6 0 -0.751816 0.723642 2.764586 4 6 0 -1.582573 1.764924 3.185680 5 1 0 -3.145938 3.118490 2.536090 6 1 0 -1.402587 2.337923 4.105085 7 1 0 0.137837 0.457758 3.356155 8 1 0 -3.273191 2.027443 0.260299 9 6 0 -1.296572 -0.355177 1.887621 10 1 0 -0.479930 -0.856484 1.307242 11 1 0 -1.721572 -1.153581 2.559269 12 6 0 -2.377435 0.127901 0.936292 13 1 0 -2.111023 -0.134213 -0.122858 14 1 0 -3.339575 -0.411333 1.166049 15 6 0 0.969976 1.032675 0.323968 16 6 0 0.253894 1.958009 1.239492 17 6 0 -0.815363 2.528962 0.471539 18 6 0 -0.727635 1.943426 -0.891482 19 8 0 0.338018 1.025177 -0.933683 20 1 0 0.819018 2.459651 2.028836 21 1 0 -1.293718 3.495687 0.637107 22 8 0 1.945601 0.306133 0.432122 23 8 0 -1.344277 2.094264 -1.930666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395437 0.000000 3 C 2.397138 2.698338 0.000000 4 C 1.400404 2.389610 1.397049 0.000000 5 H 1.097098 2.184959 3.394013 2.167537 0.000000 6 H 2.152822 3.379497 2.196894 1.098193 2.471902 7 H 3.396569 3.789473 1.100968 2.167385 4.305250 8 H 2.166616 1.101973 3.785325 3.388946 2.527015 9 C 2.897484 2.509476 1.493210 2.502316 3.988362 10 H 3.845731 3.280225 2.166696 3.408244 4.941466 11 H 3.482154 3.258170 2.122863 2.988208 4.503327 12 C 2.500313 1.487250 2.517976 2.893337 3.477582 13 H 3.406265 2.155909 3.304647 3.851286 4.326792 14 H 2.961076 2.110067 3.246534 3.449936 3.791327 15 C 4.225115 3.743294 3.002780 3.903984 5.117114 16 C 3.029772 2.942178 2.204774 2.682823 3.819259 17 C 2.556470 2.153835 2.919123 2.922144 3.168831 18 C 3.697571 2.768930 3.854256 4.169656 4.356285 19 O 4.510951 3.642289 3.867280 4.604894 5.344084 20 H 3.410903 3.715134 2.454094 2.754737 4.051203 21 H 2.459666 2.387515 3.536107 3.094220 2.679390 22 O 5.248047 4.819211 3.590370 4.707246 6.185450 23 O 4.408610 3.306452 4.926967 5.132469 4.924117 6 7 8 9 10 6 H 0.000000 7 H 2.543388 0.000000 8 H 4.286950 4.866554 0.000000 9 C 3.490154 2.207937 3.497439 0.000000 10 H 4.345510 2.511356 4.149149 1.120291 0.000000 11 H 3.831697 2.586280 4.220391 1.126581 1.788158 12 C 3.984442 3.505872 2.206265 1.518768 2.169595 13 H 4.948620 4.184655 2.483989 2.180408 2.286335 14 H 4.466347 4.200509 2.602387 2.167413 2.897527 15 C 4.650761 3.196427 4.358679 3.083567 2.576427 16 C 3.331649 2.597015 3.661143 2.859169 2.909375 17 C 3.685646 3.676885 2.517352 3.248862 3.503164 18 C 5.057358 4.582431 2.795266 3.651120 3.568647 19 O 5.490191 4.331830 3.933315 3.540765 3.038327 20 H 3.043216 2.496670 4.478917 3.524049 3.633829 21 H 3.657751 4.321063 2.493198 4.048820 4.478026 22 O 5.369282 3.441071 5.498019 3.614898 2.828553 23 O 6.040948 5.729336 2.919846 4.536667 4.465205 11 12 13 14 15 11 H 0.000000 12 C 2.169426 0.000000 13 H 2.895616 1.123155 0.000000 14 H 2.260515 1.126621 1.802060 0.000000 15 C 4.125617 3.521182 3.324731 4.622390 0.000000 16 C 3.914878 3.219491 3.438928 4.304904 1.485666 17 C 4.329082 2.901923 3.020685 3.936918 2.334114 18 C 4.742051 3.059204 2.611728 4.074377 2.277865 19 O 4.603217 3.416957 2.828325 4.471815 1.407521 20 H 4.448753 4.104634 4.465764 5.126484 2.228367 21 H 5.049105 3.550484 3.797592 4.441859 3.359880 22 O 4.483712 4.355984 4.118021 5.383910 1.221230 23 O 5.554310 3.626768 2.970214 4.455207 3.400899 16 17 18 19 20 16 C 0.000000 17 C 1.434939 0.000000 18 C 2.346202 1.486061 0.000000 19 O 2.366421 2.359303 1.407330 0.000000 20 H 1.092736 2.258578 3.344679 3.326499 0.000000 21 H 2.263277 1.091235 2.250900 3.351621 2.733849 22 O 2.498482 3.544776 3.402770 2.228625 2.907975 23 O 3.552833 2.497859 1.217745 2.228685 4.526699 21 22 23 21 H 0.000000 22 O 4.550654 0.000000 23 O 2.925747 4.427581 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223643 -0.842458 -0.662978 2 6 0 -1.292783 -1.330460 0.254954 3 6 0 -1.495569 1.346903 -0.012689 4 6 0 -2.328333 0.547345 -0.799428 5 1 0 -2.752822 -1.502575 -1.361434 6 1 0 -2.946563 0.948801 -1.613463 7 1 0 -1.427463 2.428105 -0.208892 8 1 0 -1.027503 -2.400022 0.252154 9 6 0 -1.135350 0.912304 1.369716 10 1 0 -0.181415 1.391549 1.709395 11 1 0 -1.931720 1.302653 2.064415 12 6 0 -1.032275 -0.595360 1.521318 13 1 0 -0.030291 -0.877804 1.942900 14 1 0 -1.801853 -0.945098 2.266105 15 6 0 1.490892 1.124340 -0.232245 16 6 0 0.334052 0.728233 -1.076061 17 6 0 0.298927 -0.706119 -1.054879 18 6 0 1.432134 -1.152585 -0.203476 19 8 0 2.106992 -0.024369 0.298793 20 1 0 0.052489 1.366925 -1.916814 21 1 0 -0.117330 -1.360030 -1.822944 22 8 0 1.992725 2.191157 0.086295 23 8 0 1.884802 -2.234958 0.122812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2160544 0.8530890 0.6615828 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 468.3045135081 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) = -0.467672988929E-01 A.U. after 15 cycles Convg = 0.5639D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002900389 -0.007289298 0.006074925 2 6 -0.002226658 0.005332035 -0.002139510 3 6 0.000423159 0.001598561 -0.000987180 4 6 -0.003290434 -0.000578514 -0.004665328 5 1 -0.000873881 0.001242866 -0.001529787 6 1 0.003502695 -0.001977785 0.001003849 7 1 0.001078115 0.000102409 -0.000671352 8 1 -0.001893864 -0.000806042 -0.000735210 9 6 0.001534060 0.001565635 0.002362811 10 1 0.003615060 0.001469798 -0.000640160 11 1 -0.000493543 0.000703020 0.000753177 12 6 -0.000411303 0.001433436 0.000143550 13 1 0.001012391 0.001276905 -0.000262331 14 1 -0.000090297 -0.000373118 -0.000508316 15 6 -0.001203876 -0.005953509 0.004076849 16 6 -0.019203927 0.011763393 -0.011744066 17 6 0.015820488 -0.011976757 0.009793137 18 6 0.003480143 -0.000399256 0.005842153 19 8 0.000375563 0.000176362 -0.001077389 20 1 -0.003246122 -0.000668172 0.001564865 21 1 0.003906135 0.002381425 -0.001139189 22 8 -0.000121482 0.000374038 0.000078859 23 8 -0.004592810 0.000602567 -0.005594356 ------------------------------------------------------------------- Cartesian Forces: Max 0.019203927 RMS 0.004752644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019727395 RMS 0.002506969 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13349 -0.00339 0.00309 0.00675 0.00802 Eigenvalues --- 0.00865 0.01183 0.01439 0.01752 0.02008 Eigenvalues --- 0.02214 0.02615 0.02700 0.02897 0.03034 Eigenvalues --- 0.03208 0.03389 0.03483 0.03632 0.03733 Eigenvalues --- 0.03825 0.03954 0.04110 0.04162 0.04373 Eigenvalues --- 0.05341 0.05516 0.06046 0.06428 0.06994 Eigenvalues --- 0.07315 0.07812 0.08738 0.09974 0.10853 Eigenvalues --- 0.11400 0.12693 0.13002 0.15487 0.18749 Eigenvalues --- 0.26782 0.28190 0.29383 0.30588 0.31710 Eigenvalues --- 0.31941 0.32233 0.32338 0.32392 0.33040 Eigenvalues --- 0.33902 0.35602 0.36631 0.37522 0.38426 Eigenvalues --- 0.39447 0.40757 0.45064 0.47695 0.52462 Eigenvalues --- 0.61521 0.77642 1.00938 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 -0.60230 -0.53328 -0.20442 0.19137 0.17173 R1 D75 D83 D84 D72 1 0.15542 0.14273 -0.13467 -0.13269 0.11029 RFO step: Lambda0=7.291490488D-05 Lambda=-9.62799388D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.08858402 RMS(Int)= 0.00360368 Iteration 2 RMS(Cart)= 0.00455163 RMS(Int)= 0.00104188 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00104184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63699 0.00056 0.00000 0.01631 0.01649 2.65348 R2 2.64638 -0.00248 0.00000 -0.00769 -0.00821 2.63817 R3 2.07322 0.00116 0.00000 0.00361 0.00361 2.07682 R4 2.08243 0.00126 0.00000 0.00226 0.00226 2.08469 R5 2.81050 -0.00108 0.00000 0.01470 0.01447 2.82496 R6 4.07016 0.00142 0.00000 0.06175 0.06145 4.13161 R7 2.64004 -0.00456 0.00000 -0.00326 -0.00392 2.63612 R8 2.08053 0.00049 0.00000 -0.00001 -0.00001 2.08052 R9 2.82176 -0.00590 0.00000 -0.02017 -0.01948 2.80228 R10 4.16642 -0.00590 0.00000 -0.10724 -0.10701 4.05941 R11 2.07528 0.00038 0.00000 0.00061 0.00061 2.07589 R12 2.11704 0.00231 0.00000 0.00541 0.00541 2.12245 R13 2.12893 0.00014 0.00000 0.00106 0.00106 2.12999 R14 2.87006 0.00128 0.00000 0.00434 0.00489 2.87494 R15 2.12246 0.00019 0.00000 0.00358 0.00358 2.12604 R16 2.12900 0.00015 0.00000 -0.00186 -0.00186 2.12715 R17 2.80750 0.00097 0.00000 0.01039 0.00989 2.81739 R18 2.65983 0.00022 0.00000 0.00408 0.00390 2.66373 R19 2.30779 -0.00031 0.00000 0.00125 0.00125 2.30904 R20 2.71164 -0.01973 0.00000 -0.05560 -0.05571 2.65594 R21 2.06497 -0.00086 0.00000 0.00174 0.00174 2.06671 R22 2.80825 -0.00003 0.00000 -0.00024 0.00019 2.80843 R23 2.06213 0.00022 0.00000 0.00249 0.00249 2.06463 R24 2.65947 -0.00029 0.00000 0.00495 0.00534 2.66481 R25 2.30120 0.00717 0.00000 0.01071 0.01071 2.31191 A1 2.04995 -0.00023 0.00000 0.00782 0.00708 2.05703 A2 2.12955 -0.00174 0.00000 0.02847 0.02882 2.15836 A3 2.09330 0.00171 0.00000 -0.03839 -0.03815 2.05515 A4 2.09248 0.00145 0.00000 0.03889 0.03615 2.12863 A5 2.09914 -0.00131 0.00000 -0.02120 -0.02044 2.07870 A6 1.56236 0.00336 0.00000 0.07206 0.07101 1.63337 A7 2.02609 0.00001 0.00000 -0.01994 -0.01806 2.00803 A8 1.67287 0.00221 0.00000 0.03724 0.03494 1.70782 A9 1.81842 -0.00584 0.00000 -0.09936 -0.10018 1.71824 A10 2.09273 -0.00072 0.00000 0.00081 0.00087 2.09360 A11 2.09276 0.00143 0.00000 -0.01659 -0.01739 2.07536 A12 1.63330 0.00233 0.00000 0.03019 0.03074 1.66403 A13 2.02182 -0.00026 0.00000 0.00783 0.00853 2.03035 A14 1.70952 0.00120 0.00000 -0.01539 -0.01524 1.69429 A15 1.73620 -0.00466 0.00000 0.00348 0.00262 1.73882 A16 2.05845 0.00090 0.00000 0.00477 0.00328 2.06173 A17 2.06815 0.00352 0.00000 0.08167 0.08235 2.15050 A18 2.14573 -0.00459 0.00000 -0.08690 -0.08617 2.05956 A19 1.94080 -0.00185 0.00000 -0.00457 -0.00386 1.93693 A20 1.87498 -0.00011 0.00000 -0.00871 -0.00767 1.86731 A21 1.97981 -0.00023 0.00000 -0.01379 -0.01681 1.96300 A22 1.84079 0.00086 0.00000 0.01387 0.01338 1.85417 A23 1.91410 0.00126 0.00000 0.01900 0.02051 1.93461 A24 1.90750 0.00013 0.00000 -0.00451 -0.00451 1.90299 A25 1.97553 -0.00028 0.00000 0.02472 0.02040 1.99593 A26 1.93005 -0.00115 0.00000 -0.02191 -0.02014 1.90991 A27 1.86483 0.00093 0.00000 0.00980 0.01058 1.87540 A28 1.92586 0.00052 0.00000 -0.00978 -0.00823 1.91763 A29 1.90476 -0.00016 0.00000 -0.00242 -0.00166 1.90310 A30 1.85791 0.00018 0.00000 -0.00101 -0.00161 1.85630 A31 1.91509 -0.00095 0.00000 -0.01246 -0.01335 1.90174 A32 2.34763 0.00028 0.00000 0.00708 0.00738 2.35502 A33 2.02045 0.00067 0.00000 0.00549 0.00581 2.02625 A34 1.87279 -0.00625 0.00000 -0.11247 -0.11282 1.75997 A35 1.82664 0.00491 0.00000 0.07929 0.07969 1.90633 A36 1.56405 -0.00112 0.00000 -0.01406 -0.01357 1.55047 A37 1.85166 0.00213 0.00000 0.01247 0.01414 1.86580 A38 2.07350 0.00102 0.00000 0.01973 0.01727 2.09077 A39 2.20099 -0.00208 0.00000 -0.00961 -0.00959 2.19140 A40 1.89317 -0.00024 0.00000 -0.04916 -0.05043 1.84274 A41 1.69918 -0.00331 0.00000 -0.00237 -0.00094 1.69824 A42 1.54323 0.00296 0.00000 0.05089 0.05052 1.59375 A43 1.86513 0.00312 0.00000 0.00838 0.00680 1.87194 A44 2.21173 -0.00294 0.00000 -0.01558 -0.01352 2.19821 A45 2.11076 -0.00020 0.00000 0.00556 0.00510 2.11585 A46 1.90635 -0.00094 0.00000 -0.00538 -0.00484 1.90151 A47 2.35183 -0.00022 0.00000 0.00008 -0.00027 2.35155 A48 2.02491 0.00118 0.00000 0.00555 0.00519 2.03011 A49 1.88568 -0.00337 0.00000 -0.00248 -0.00240 1.88329 D1 -2.92421 0.00024 0.00000 -0.02101 -0.02092 -2.94513 D2 0.61294 -0.00018 0.00000 -0.01012 -0.00994 0.60300 D3 -1.24049 0.00482 0.00000 0.06581 0.06793 -1.17256 D4 0.06274 -0.00151 0.00000 -0.04003 -0.04059 0.02215 D5 -2.68330 -0.00193 0.00000 -0.02914 -0.02960 -2.71290 D6 1.74646 0.00307 0.00000 0.04679 0.04826 1.79472 D7 0.00215 -0.00080 0.00000 -0.03292 -0.03229 -0.03014 D8 2.99070 -0.00238 0.00000 -0.04414 -0.04429 2.94641 D9 -2.98816 0.00123 0.00000 -0.02040 -0.01974 -3.00790 D10 0.00039 -0.00035 0.00000 -0.03162 -0.03174 -0.03135 D11 -0.59690 0.00046 0.00000 0.10003 0.10005 -0.49685 D12 -2.76798 0.00087 0.00000 0.11145 0.11153 -2.65645 D13 1.50016 0.00072 0.00000 0.11841 0.11796 1.61812 D14 2.92581 -0.00027 0.00000 0.09761 0.09829 3.02410 D15 0.75473 0.00014 0.00000 0.10903 0.10977 0.86450 D16 -1.26031 -0.00001 0.00000 0.11599 0.11620 -1.14411 D17 1.11182 0.00043 0.00000 0.11775 0.11777 1.22959 D18 -1.05926 0.00084 0.00000 0.12916 0.12925 -0.93001 D19 -3.07430 0.00069 0.00000 0.13613 0.13568 -2.93862 D20 1.20384 -0.00334 0.00000 -0.08927 -0.08954 1.11430 D21 3.13383 -0.00135 0.00000 -0.09407 -0.09525 3.03859 D22 -1.03754 -0.00131 0.00000 -0.08175 -0.08263 -1.12017 D23 -2.98483 -0.00139 0.00000 -0.04012 -0.03801 -3.02284 D24 -1.05484 0.00059 0.00000 -0.04492 -0.04371 -1.09855 D25 1.05697 0.00063 0.00000 -0.03260 -0.03109 1.02588 D26 -0.91129 -0.00211 0.00000 -0.07390 -0.07106 -0.98235 D27 1.01870 -0.00013 0.00000 -0.07870 -0.07677 0.94193 D28 3.13051 -0.00008 0.00000 -0.06638 -0.06415 3.06637 D29 2.96388 -0.00097 0.00000 -0.01561 -0.01622 2.94766 D30 -0.01738 -0.00010 0.00000 -0.02013 -0.02024 -0.03762 D31 -0.60310 0.00014 0.00000 -0.03492 -0.03479 -0.63789 D32 2.69882 0.00101 0.00000 -0.03944 -0.03880 2.66002 D33 1.19599 -0.00363 0.00000 -0.01587 -0.01709 1.17890 D34 -1.78527 -0.00276 0.00000 -0.02039 -0.02110 -1.80638 D35 2.73677 -0.00017 0.00000 0.13337 0.13257 2.86934 D36 -1.54040 -0.00017 0.00000 0.14253 0.14212 -1.39828 D37 0.56963 -0.00022 0.00000 0.12221 0.12117 0.69080 D38 -0.81359 0.00077 0.00000 0.11346 0.11315 -0.70044 D39 1.19243 0.00077 0.00000 0.12262 0.12270 1.31513 D40 -2.98073 0.00072 0.00000 0.10230 0.10175 -2.87898 D41 0.99609 -0.00045 0.00000 0.09993 0.09951 1.09560 D42 3.00211 -0.00045 0.00000 0.10909 0.10906 3.11117 D43 -1.17104 -0.00050 0.00000 0.08877 0.08811 -1.08294 D44 -2.87025 -0.00120 0.00000 -0.02552 -0.02336 -2.89361 D45 -0.90795 0.00081 0.00000 -0.02249 -0.02477 -0.93272 D46 1.31560 -0.00080 0.00000 -0.02196 -0.02283 1.29276 D47 1.30332 -0.00112 0.00000 -0.02998 -0.02782 1.27550 D48 -3.01756 0.00090 0.00000 -0.02695 -0.02923 -3.04679 D49 -0.79402 -0.00071 0.00000 -0.02642 -0.02730 -0.82131 D50 -0.75621 0.00000 0.00000 -0.03495 -0.03335 -0.78956 D51 1.20609 0.00201 0.00000 -0.03192 -0.03476 1.17133 D52 -2.85355 0.00040 0.00000 -0.03140 -0.03283 -2.88638 D53 0.01428 0.00047 0.00000 -0.13935 -0.14000 -0.12571 D54 2.18764 -0.00085 0.00000 -0.15740 -0.15790 2.02975 D55 -2.05985 -0.00042 0.00000 -0.16566 -0.16548 -2.22533 D56 -2.16728 0.00209 0.00000 -0.13794 -0.13825 -2.30552 D57 0.00608 0.00077 0.00000 -0.15599 -0.15615 -0.15007 D58 2.04177 0.00120 0.00000 -0.16424 -0.16373 1.87804 D59 2.10589 0.00028 0.00000 -0.16257 -0.16337 1.94252 D60 -2.00394 -0.00104 0.00000 -0.18062 -0.18127 -2.18521 D61 0.03176 -0.00061 0.00000 -0.18888 -0.18885 -0.15710 D62 1.92284 0.00430 0.00000 0.06526 0.06484 1.98768 D63 -0.02238 0.00049 0.00000 0.01845 0.01837 -0.00401 D64 -2.62560 -0.00044 0.00000 -0.01223 -0.01323 -2.63883 D65 -1.21303 0.00298 0.00000 0.03778 0.03774 -1.17529 D66 3.12494 -0.00083 0.00000 -0.00903 -0.00873 3.11621 D67 0.52171 -0.00176 0.00000 -0.03971 -0.04033 0.48138 D68 0.03816 -0.00017 0.00000 -0.01674 -0.01680 0.02136 D69 -3.10796 0.00088 0.00000 0.00504 0.00458 -3.10339 D70 -0.16328 0.00081 0.00000 0.05537 0.05643 -0.10685 D71 -1.97882 0.00333 0.00000 0.07399 0.07447 -1.90435 D72 1.62209 0.00311 0.00000 0.07489 0.07563 1.69772 D73 1.81405 -0.00321 0.00000 -0.03146 -0.03059 1.78346 D74 -0.00149 -0.00069 0.00000 -0.01285 -0.01255 -0.01404 D75 -2.68377 -0.00091 0.00000 -0.01195 -0.01139 -2.69516 D76 -1.91725 -0.00079 0.00000 0.01486 0.01491 -1.90235 D77 2.55039 0.00173 0.00000 0.03347 0.03294 2.58333 D78 -0.13189 0.00152 0.00000 0.03438 0.03411 -0.09778 D79 -1.92814 0.00140 0.00000 0.05508 0.05578 -1.87236 D80 1.22909 0.00034 0.00000 0.03347 0.03423 1.26332 D81 0.02483 0.00070 0.00000 0.00342 0.00288 0.02772 D82 -3.10112 -0.00036 0.00000 -0.01819 -0.01867 -3.11979 D83 2.73926 -0.00005 0.00000 -0.00422 -0.00417 2.73509 D84 -0.38669 -0.00110 0.00000 -0.02583 -0.02572 -0.41242 D85 -0.03889 -0.00027 0.00000 0.00828 0.00879 -0.03010 D86 3.09034 0.00056 0.00000 0.02533 0.02583 3.11618 Item Value Threshold Converged? Maximum Force 0.019727 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.345011 0.001800 NO RMS Displacement 0.089142 0.001200 NO Predicted change in Energy=-7.790807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603362 2.183767 2.369788 2 6 0 -2.684326 1.626823 1.083347 3 6 0 -0.715242 0.756641 2.729711 4 6 0 -1.575631 1.745573 3.206892 5 1 0 -3.196608 3.048895 2.697555 6 1 0 -1.318738 2.239769 4.153735 7 1 0 0.207527 0.518110 3.280821 8 1 0 -3.345787 2.045755 0.306206 9 6 0 -1.266482 -0.320542 1.872495 10 1 0 -0.444946 -0.869620 1.338580 11 1 0 -1.752978 -1.070927 2.558563 12 6 0 -2.303435 0.194822 0.885760 13 1 0 -1.935860 0.047191 -0.167253 14 1 0 -3.240954 -0.420457 0.983477 15 6 0 0.879822 0.958942 0.393768 16 6 0 0.188983 1.989374 1.220647 17 6 0 -0.818131 2.550475 0.416777 18 6 0 -0.742892 1.887295 -0.911079 19 8 0 0.277944 0.914936 -0.880100 20 1 0 0.738750 2.511912 2.008555 21 1 0 -1.244231 3.550436 0.527200 22 8 0 1.819726 0.198485 0.570692 23 8 0 -1.352776 1.999986 -1.965631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404163 0.000000 3 C 2.393998 2.710170 0.000000 4 C 1.396061 2.398489 1.394976 0.000000 5 H 1.099008 2.211422 3.378259 2.141410 0.000000 6 H 2.199059 3.415818 2.142830 1.098515 2.510287 7 H 3.391974 3.797493 1.100964 2.166052 4.281729 8 H 2.197411 1.103169 3.801967 3.411384 2.597517 9 C 2.882032 2.534811 1.482904 2.478914 3.969787 10 H 3.878830 3.363361 2.157088 3.407092 4.977270 11 H 3.369246 3.212713 2.108599 2.895592 4.367644 12 C 2.499640 1.494907 2.497629 2.884819 3.496583 13 H 3.383356 2.149288 3.222673 3.794617 4.336685 14 H 3.018338 2.123950 3.288481 3.522578 3.869939 15 C 4.187771 3.691171 2.835804 3.815981 5.127633 16 C 3.025807 2.899345 2.148146 2.668047 3.842664 17 C 2.671287 2.186351 2.928837 3.001069 3.332795 18 C 3.783297 2.795487 3.812413 4.203715 4.515780 19 O 4.524780 3.624493 3.747293 4.563902 5.424565 20 H 3.377556 3.654702 2.390635 2.716551 4.031144 21 H 2.666487 2.466468 3.596689 3.247785 2.962054 22 O 5.171247 4.752836 3.376235 4.568531 6.149145 23 O 4.515927 3.347916 4.898835 5.183568 5.123009 6 7 8 9 10 6 H 0.000000 7 H 2.460807 0.000000 8 H 4.353165 4.879352 0.000000 9 C 3.429573 2.204409 3.517973 0.000000 10 H 4.284496 2.474634 4.240294 1.123153 0.000000 11 H 3.700519 2.624934 4.162194 1.127141 1.799953 12 C 3.978831 3.485077 2.201893 1.521354 2.189078 13 H 4.884585 4.087186 2.491248 2.178042 2.308875 14 H 4.563140 4.248613 2.559665 2.167689 2.854034 15 C 4.539993 2.996897 4.364013 2.903504 2.447717 16 C 3.307405 2.531656 3.651572 2.806955 2.930806 17 C 3.783120 3.658583 2.579925 3.250057 3.561747 18 C 5.109615 4.511096 2.877839 3.591236 3.570759 19 O 5.444637 4.180394 3.977122 3.389460 2.937644 20 H 2.984814 2.424067 4.449578 3.473076 3.644826 21 H 3.856832 4.345691 2.594117 4.098144 4.564438 22 O 5.182180 3.169566 5.492256 3.389507 2.619015 23 O 6.124156 5.670605 3.022487 4.485923 4.469520 11 12 13 14 15 11 H 0.000000 12 C 2.168731 0.000000 13 H 2.951899 1.125052 0.000000 14 H 2.262317 1.125637 1.801706 0.000000 15 C 3.967158 3.310447 3.012324 4.385350 0.000000 16 C 3.863506 3.089452 3.195825 4.198572 1.490899 17 C 4.309958 2.824035 2.803005 3.875262 2.327349 18 C 4.670093 2.920341 2.315693 3.892991 2.279839 19 O 4.460123 3.209414 2.482349 4.199861 1.409586 20 H 4.398631 3.985532 4.238222 5.048526 2.244806 21 H 5.073683 3.537036 3.637766 4.468007 3.353394 22 O 4.281034 4.135182 3.830388 5.115072 1.221890 23 O 5.482609 3.506108 2.718006 4.256876 3.411016 16 17 18 19 20 16 C 0.000000 17 C 1.405461 0.000000 18 C 2.328747 1.486159 0.000000 19 O 2.361243 2.357596 1.410159 0.000000 20 H 1.093658 2.226909 3.333117 3.332717 0.000000 21 H 2.229772 1.092555 2.255221 3.353113 2.684243 22 O 2.507797 3.537490 3.408039 2.234992 2.930512 23 O 3.539703 2.502948 1.223413 2.239410 4.520033 21 22 23 21 H 0.000000 22 O 4.541508 0.000000 23 O 2.937666 4.443321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268433 -0.922767 -0.542088 2 6 0 -1.233907 -1.408180 0.273880 3 6 0 -1.484407 1.275512 -0.009081 4 6 0 -2.381101 0.459819 -0.699401 5 1 0 -2.889581 -1.563136 -1.183899 6 1 0 -3.034365 0.929060 -1.447594 7 1 0 -1.422456 2.348718 -0.246807 8 1 0 -0.966462 -2.478036 0.303269 9 6 0 -1.057143 0.878075 1.354185 10 1 0 -0.144399 1.450086 1.672268 11 1 0 -1.881717 1.182732 2.059669 12 6 0 -0.827064 -0.620702 1.477668 13 1 0 0.254964 -0.823683 1.709522 14 1 0 -1.417552 -1.012013 2.352458 15 6 0 1.339126 1.184690 -0.256472 16 6 0 0.245788 0.657615 -1.122257 17 6 0 0.339739 -0.744355 -1.091078 18 6 0 1.497964 -1.089407 -0.226137 19 8 0 2.061946 0.099888 0.279875 20 1 0 -0.112935 1.252361 -1.967056 21 1 0 -0.010732 -1.428100 -1.867827 22 8 0 1.732343 2.298944 0.054703 23 8 0 2.030943 -2.133806 0.123007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269461 0.8837958 0.6750665 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 470.9780132201 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) = -0.484993739317E-01 A.U. after 16 cycles Convg = 0.4130D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003549191 -0.001487389 -0.003506488 2 6 0.003016575 0.001490373 0.009460913 3 6 0.004584924 -0.000153294 -0.000183104 4 6 0.002239426 -0.001189174 -0.001763280 5 1 -0.002631982 0.000108786 -0.005195610 6 1 -0.004160745 0.003771246 -0.000004875 7 1 0.001098495 -0.000945105 0.000543950 8 1 0.000708626 0.001366459 0.002507348 9 6 -0.003510048 -0.002073047 -0.001621760 10 1 -0.000278812 0.000764796 -0.000943606 11 1 0.000096054 -0.000626760 -0.000414494 12 6 -0.002265303 0.000853499 -0.002456615 13 1 -0.001238966 -0.002051845 0.000491976 14 1 -0.000098667 0.000105002 0.000105922 15 6 0.002966649 -0.000334785 -0.000262421 16 6 0.006175450 -0.001811949 0.005197501 17 6 -0.008418960 -0.000056927 -0.000049717 18 6 -0.002814459 0.001430489 -0.005296251 19 8 0.000414487 0.000425968 -0.000954959 20 1 0.000006088 0.000194296 0.000268478 21 1 -0.000156918 -0.000544061 -0.000703889 22 8 -0.002909279 0.001674222 -0.000270762 23 8 0.003628171 -0.000910801 0.005051743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009460913 RMS 0.002728599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010770872 RMS 0.001850056 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13368 -0.00176 0.00280 0.00680 0.00804 Eigenvalues --- 0.00871 0.01202 0.01443 0.01747 0.02011 Eigenvalues --- 0.02244 0.02619 0.02734 0.02914 0.03046 Eigenvalues --- 0.03365 0.03384 0.03536 0.03640 0.03772 Eigenvalues --- 0.03832 0.03974 0.04123 0.04319 0.05129 Eigenvalues --- 0.05373 0.05668 0.06268 0.06518 0.07027 Eigenvalues --- 0.07312 0.07851 0.08792 0.10024 0.10891 Eigenvalues --- 0.11427 0.12879 0.13019 0.15549 0.19377 Eigenvalues --- 0.26798 0.28191 0.29380 0.30610 0.31713 Eigenvalues --- 0.31950 0.32234 0.32340 0.32401 0.33039 Eigenvalues --- 0.33951 0.35767 0.36622 0.37543 0.38443 Eigenvalues --- 0.39685 0.40768 0.45240 0.47770 0.52534 Eigenvalues --- 0.61662 0.77700 1.00965 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.59785 0.53693 0.20475 -0.19103 -0.16916 R1 D75 D83 D84 D72 1 -0.15829 -0.14213 0.13465 0.13327 -0.11445 RFO step: Lambda0=5.485989540D-05 Lambda=-5.77990740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.04999156 RMS(Int)= 0.00254025 Iteration 2 RMS(Cart)= 0.00279694 RMS(Int)= 0.00074845 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00074840 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65348 -0.01077 0.00000 -0.04326 -0.04347 2.61002 R2 2.63817 -0.00090 0.00000 0.00945 0.00901 2.64718 R3 2.07682 -0.00004 0.00000 0.00323 0.00323 2.08005 R4 2.08469 -0.00167 0.00000 -0.00037 -0.00037 2.08432 R5 2.82496 0.00005 0.00000 -0.01928 -0.01923 2.80574 R6 4.13161 -0.00180 0.00000 0.02777 0.02788 4.15948 R7 2.63612 0.00386 0.00000 0.00841 0.00818 2.64430 R8 2.08052 0.00140 0.00000 0.00124 0.00124 2.08177 R9 2.80228 0.00504 0.00000 0.02114 0.02099 2.82327 R10 4.05941 -0.00117 0.00000 -0.02949 -0.02935 4.03005 R11 2.07589 0.00072 0.00000 0.00208 0.00208 2.07797 R12 2.12245 -0.00013 0.00000 0.00143 0.00143 2.12389 R13 2.12999 0.00012 0.00000 -0.00046 -0.00046 2.12953 R14 2.87494 0.00018 0.00000 0.00244 0.00257 2.87751 R15 2.12604 -0.00060 0.00000 -0.00089 -0.00089 2.12515 R16 2.12715 0.00003 0.00000 -0.00030 -0.00030 2.12685 R17 2.81739 -0.00038 0.00000 -0.00118 -0.00123 2.81616 R18 2.66373 0.00044 0.00000 -0.00068 -0.00068 2.66306 R19 2.30904 -0.00332 0.00000 -0.00664 -0.00664 2.30240 R20 2.65594 0.00542 0.00000 0.00761 0.00802 2.66396 R21 2.06671 0.00029 0.00000 0.00006 0.00006 2.06677 R22 2.80843 0.00031 0.00000 0.00089 0.00092 2.80935 R23 2.06463 -0.00051 0.00000 -0.00138 -0.00138 2.06325 R24 2.66481 0.00004 0.00000 0.00269 0.00275 2.66756 R25 2.31191 -0.00625 0.00000 -0.00331 -0.00331 2.30861 A1 2.05703 0.00272 0.00000 0.01504 0.01469 2.07171 A2 2.15836 -0.00716 0.00000 -0.12540 -0.12497 2.03339 A3 2.05515 0.00453 0.00000 0.10905 0.10913 2.16428 A4 2.12863 -0.00208 0.00000 -0.04698 -0.04743 2.08120 A5 2.07870 0.00242 0.00000 0.04343 0.04288 2.12158 A6 1.63337 -0.00251 0.00000 -0.01277 -0.01171 1.62167 A7 2.00803 -0.00051 0.00000 0.01409 0.01466 2.02269 A8 1.70782 -0.00042 0.00000 -0.00139 -0.00106 1.70676 A9 1.71824 0.00358 0.00000 -0.01332 -0.01456 1.70368 A10 2.09360 0.00171 0.00000 0.01759 0.01705 2.11065 A11 2.07536 -0.00224 0.00000 -0.02582 -0.02563 2.04973 A12 1.66403 -0.00272 0.00000 -0.02730 -0.02687 1.63717 A13 2.03035 0.00067 0.00000 0.00325 0.00374 2.03409 A14 1.69429 -0.00068 0.00000 -0.01384 -0.01336 1.68093 A15 1.73882 0.00319 0.00000 0.05408 0.05311 1.79194 A16 2.06173 -0.00145 0.00000 -0.02154 -0.02205 2.03968 A17 2.15050 -0.00476 0.00000 -0.12577 -0.12498 2.02552 A18 2.05956 0.00623 0.00000 0.14297 0.14252 2.20208 A19 1.93693 0.00035 0.00000 -0.01549 -0.01397 1.92296 A20 1.86731 0.00033 0.00000 -0.00843 -0.00795 1.85936 A21 1.96300 -0.00007 0.00000 0.01739 0.01420 1.97720 A22 1.85417 0.00010 0.00000 0.01543 0.01489 1.86906 A23 1.93461 -0.00041 0.00000 -0.00276 -0.00270 1.93191 A24 1.90299 -0.00025 0.00000 -0.00631 -0.00436 1.89863 A25 1.99593 -0.00125 0.00000 -0.03473 -0.03657 1.95936 A26 1.90991 0.00161 0.00000 0.02064 0.02070 1.93061 A27 1.87540 0.00000 0.00000 0.01598 0.01705 1.89245 A28 1.91763 -0.00022 0.00000 0.00073 0.00101 1.91864 A29 1.90310 0.00060 0.00000 0.01477 0.01600 1.91910 A30 1.85630 -0.00071 0.00000 -0.01611 -0.01658 1.83973 A31 1.90174 0.00056 0.00000 -0.00040 -0.00056 1.90118 A32 2.35502 -0.00030 0.00000 -0.00218 -0.00210 2.35291 A33 2.02625 -0.00025 0.00000 0.00265 0.00273 2.02898 A34 1.75997 0.00213 0.00000 -0.03891 -0.03833 1.72163 A35 1.90633 -0.00200 0.00000 0.00622 0.00530 1.91163 A36 1.55047 0.00010 0.00000 -0.01706 -0.01664 1.53384 A37 1.86580 -0.00074 0.00000 0.00236 0.00198 1.86778 A38 2.09077 -0.00008 0.00000 0.01063 0.00972 2.10049 A39 2.19140 0.00080 0.00000 0.01360 0.01359 2.20499 A40 1.84274 0.00052 0.00000 -0.00946 -0.01034 1.83240 A41 1.69824 0.00175 0.00000 0.04348 0.04385 1.74209 A42 1.59375 -0.00112 0.00000 -0.00948 -0.00905 1.58470 A43 1.87194 -0.00077 0.00000 -0.00441 -0.00459 1.86734 A44 2.19821 0.00063 0.00000 0.00161 0.00178 2.19999 A45 2.11585 -0.00028 0.00000 -0.00684 -0.00699 2.10886 A46 1.90151 0.00037 0.00000 0.00169 0.00162 1.90313 A47 2.35155 0.00059 0.00000 0.00433 0.00435 2.35590 A48 2.03011 -0.00095 0.00000 -0.00598 -0.00596 2.02414 A49 1.88329 0.00059 0.00000 0.00079 0.00069 1.88398 D1 -2.94513 0.00017 0.00000 0.01498 0.01349 -2.93164 D2 0.60300 0.00076 0.00000 -0.01904 -0.01987 0.58313 D3 -1.17256 -0.00236 0.00000 -0.00398 -0.00317 -1.17573 D4 0.02215 0.00130 0.00000 0.01766 0.01725 0.03940 D5 -2.71290 0.00189 0.00000 -0.01635 -0.01612 -2.72902 D6 1.79472 -0.00122 0.00000 -0.00129 0.00058 1.79531 D7 -0.03014 0.00073 0.00000 -0.00373 -0.00440 -0.03454 D8 2.94641 0.00147 0.00000 -0.02099 -0.01802 2.92839 D9 -3.00790 0.00084 0.00000 0.01704 0.01603 -2.99187 D10 -0.03135 0.00158 0.00000 -0.00022 0.00240 -0.02895 D11 -0.49685 -0.00054 0.00000 0.09300 0.09237 -0.40448 D12 -2.65645 -0.00059 0.00000 0.10119 0.10176 -2.55469 D13 1.61812 -0.00058 0.00000 0.10101 0.10108 1.71920 D14 3.02410 0.00043 0.00000 0.07582 0.07443 3.09853 D15 0.86450 0.00037 0.00000 0.08400 0.08382 0.94832 D16 -1.14411 0.00039 0.00000 0.08382 0.08314 -1.06098 D17 1.22959 -0.00080 0.00000 0.08059 0.07951 1.30910 D18 -0.93001 -0.00085 0.00000 0.08877 0.08890 -0.84111 D19 -2.93862 -0.00084 0.00000 0.08859 0.08822 -2.85040 D20 1.11430 0.00192 0.00000 -0.03113 -0.03086 1.08344 D21 3.03859 0.00182 0.00000 -0.02311 -0.02324 3.01535 D22 -1.12017 0.00154 0.00000 -0.02699 -0.02704 -1.14721 D23 -3.02284 -0.00079 0.00000 -0.08202 -0.08173 -3.10456 D24 -1.09855 -0.00089 0.00000 -0.07400 -0.07410 -1.17265 D25 1.02588 -0.00118 0.00000 -0.07788 -0.07791 0.94797 D26 -0.98235 -0.00060 0.00000 -0.07080 -0.07011 -1.05246 D27 0.94193 -0.00070 0.00000 -0.06278 -0.06248 0.87946 D28 3.06637 -0.00098 0.00000 -0.06666 -0.06629 3.00008 D29 2.94766 -0.00007 0.00000 0.00379 0.00387 2.95153 D30 -0.03762 0.00025 0.00000 0.04509 0.04665 0.00903 D31 -0.63789 0.00044 0.00000 -0.00795 -0.00732 -0.64521 D32 2.66002 0.00075 0.00000 0.03335 0.03545 2.69548 D33 1.17890 0.00202 0.00000 0.03287 0.03279 1.21169 D34 -1.80638 0.00233 0.00000 0.07417 0.07556 -1.73082 D35 2.86934 -0.00154 0.00000 0.08102 0.08069 2.95003 D36 -1.39828 -0.00106 0.00000 0.08651 0.08670 -1.31158 D37 0.69080 -0.00120 0.00000 0.08347 0.08443 0.77523 D38 -0.70044 -0.00075 0.00000 0.07365 0.07377 -0.62667 D39 1.31513 -0.00027 0.00000 0.07914 0.07977 1.39491 D40 -2.87898 -0.00042 0.00000 0.07610 0.07750 -2.80147 D41 1.09560 0.00040 0.00000 0.08820 0.08907 1.18468 D42 3.11117 0.00088 0.00000 0.09369 0.09508 -3.07694 D43 -1.08294 0.00073 0.00000 0.09065 0.09281 -0.99013 D44 -2.89361 0.00112 0.00000 -0.04541 -0.04494 -2.93855 D45 -0.93272 0.00056 0.00000 -0.05833 -0.05820 -0.99092 D46 1.29276 0.00099 0.00000 -0.04928 -0.04923 1.24354 D47 1.27550 0.00004 0.00000 -0.05538 -0.05513 1.22038 D48 -3.04679 -0.00052 0.00000 -0.06831 -0.06839 -3.11519 D49 -0.82131 -0.00009 0.00000 -0.05926 -0.05941 -0.88073 D50 -0.78956 -0.00122 0.00000 -0.06775 -0.06802 -0.85758 D51 1.17133 -0.00178 0.00000 -0.08067 -0.08129 1.09004 D52 -2.88638 -0.00135 0.00000 -0.07162 -0.07231 -2.95869 D53 -0.12571 -0.00031 0.00000 -0.12150 -0.12075 -0.24646 D54 2.02975 0.00073 0.00000 -0.11915 -0.11928 1.91046 D55 -2.22533 0.00009 0.00000 -0.12966 -0.12952 -2.35485 D56 -2.30552 -0.00039 0.00000 -0.11204 -0.11088 -2.41640 D57 -0.15007 0.00065 0.00000 -0.10969 -0.10942 -0.25949 D58 1.87804 0.00000 0.00000 -0.12020 -0.11965 1.75839 D59 1.94252 -0.00012 0.00000 -0.12542 -0.12481 1.81771 D60 -2.18521 0.00092 0.00000 -0.12307 -0.12334 -2.30855 D61 -0.15710 0.00028 0.00000 -0.13358 -0.13358 -0.29068 D62 1.98768 -0.00095 0.00000 0.03252 0.03204 2.01971 D63 -0.00401 0.00062 0.00000 0.04114 0.04129 0.03729 D64 -2.63883 0.00041 0.00000 -0.00800 -0.00815 -2.64698 D65 -1.17529 -0.00081 0.00000 0.03680 0.03640 -1.13889 D66 3.11621 0.00076 0.00000 0.04542 0.04566 -3.12132 D67 0.48138 0.00055 0.00000 -0.00372 -0.00378 0.47760 D68 0.02136 -0.00043 0.00000 -0.03009 -0.03028 -0.00893 D69 -3.10339 -0.00054 0.00000 -0.03340 -0.03368 -3.13706 D70 -0.10685 0.00011 0.00000 0.04893 0.04879 -0.05806 D71 -1.90435 -0.00174 0.00000 0.00602 0.00592 -1.89843 D72 1.69772 -0.00065 0.00000 0.02950 0.02933 1.72705 D73 1.78346 0.00133 0.00000 0.00819 0.00815 1.79161 D74 -0.01404 -0.00052 0.00000 -0.03472 -0.03471 -0.04875 D75 -2.69516 0.00057 0.00000 -0.01124 -0.01131 -2.70646 D76 -1.90235 0.00118 0.00000 0.05956 0.05965 -1.84269 D77 2.58333 -0.00068 0.00000 0.01665 0.01679 2.60012 D78 -0.09778 0.00041 0.00000 0.04013 0.04020 -0.05759 D79 -1.87236 -0.00075 0.00000 0.01256 0.01318 -1.85918 D80 1.26332 -0.00037 0.00000 0.02200 0.02249 1.28582 D81 0.02772 0.00027 0.00000 0.01751 0.01735 0.04507 D82 -3.11979 0.00064 0.00000 0.02694 0.02667 -3.09312 D83 2.73509 -0.00046 0.00000 -0.00198 -0.00183 2.73326 D84 -0.41242 -0.00008 0.00000 0.00746 0.00749 -0.40493 D85 -0.03010 0.00010 0.00000 0.00838 0.00855 -0.02155 D86 3.11618 -0.00021 0.00000 0.00087 0.00119 3.11737 Item Value Threshold Converged? Maximum Force 0.010771 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.214547 0.001800 NO RMS Displacement 0.049955 0.001200 NO Predicted change in Energy=-3.816260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561981 2.153608 2.400357 2 6 0 -2.690516 1.600102 1.141502 3 6 0 -0.667869 0.734603 2.701555 4 6 0 -1.503992 1.731811 3.215873 5 1 0 -3.205878 3.017571 2.625170 6 1 0 -1.315024 2.337814 4.113764 7 1 0 0.280401 0.478008 3.200069 8 1 0 -3.387068 2.058827 0.419739 9 6 0 -1.302469 -0.339961 1.880175 10 1 0 -0.512594 -0.953939 1.368016 11 1 0 -1.836140 -1.021892 2.601329 12 6 0 -2.310562 0.190752 0.869852 13 1 0 -1.901034 0.084854 -0.172143 14 1 0 -3.242898 -0.439358 0.890200 15 6 0 0.885991 0.979373 0.410352 16 6 0 0.183525 2.013031 1.222100 17 6 0 -0.841087 2.546171 0.413891 18 6 0 -0.728942 1.893028 -0.916877 19 8 0 0.312502 0.940979 -0.876335 20 1 0 0.707642 2.531480 2.029977 21 1 0 -1.289733 3.536395 0.515152 22 8 0 1.811885 0.213219 0.610771 23 8 0 -1.313787 2.001165 -1.983985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381161 0.000000 3 C 2.385782 2.697027 0.000000 4 C 1.400828 2.393366 1.399302 0.000000 5 H 1.100716 2.115676 3.414566 2.213261 0.000000 6 H 2.127110 3.357161 2.232359 1.099616 2.500662 7 H 3.395042 3.784592 1.101623 2.180901 4.351325 8 H 2.147696 1.102976 3.788707 3.386928 2.411627 9 C 2.841628 2.497230 1.494012 2.473245 3.930777 10 H 3.862974 3.364190 2.157223 3.407448 4.960555 11 H 3.263593 3.120241 2.111913 2.840927 4.265444 12 C 2.501692 1.484731 2.519792 2.920485 3.445814 13 H 3.366653 2.155208 3.193902 3.787976 4.257747 14 H 3.076963 2.127834 3.360055 3.625814 3.868055 15 C 4.150598 3.702875 2.779210 3.761533 5.079671 16 C 2.990962 2.904671 2.132613 2.627152 3.803387 17 C 2.657373 2.201102 2.923216 2.992278 3.271729 18 C 3.798944 2.858409 3.799833 4.207887 4.466084 19 O 4.524360 3.677530 3.715510 4.546562 5.380684 20 H 3.312160 3.633776 2.360469 2.633846 3.988255 21 H 2.661713 2.470574 3.607923 3.255200 2.897062 22 O 5.108663 4.740963 3.285180 4.481933 6.090988 23 O 4.561106 3.438736 4.896496 5.210303 5.085017 6 7 8 9 10 6 H 0.000000 7 H 2.615166 0.000000 8 H 4.244646 4.866164 0.000000 9 C 3.487055 2.217357 3.497515 0.000000 10 H 4.361039 2.456773 4.270666 1.123912 0.000000 11 H 3.721108 2.662318 4.081121 1.126898 1.810374 12 C 4.015462 3.496501 2.202538 1.522715 2.188875 13 H 4.877318 4.035473 2.540707 2.179623 2.319255 14 H 4.671268 4.311693 2.546183 2.180641 2.819160 15 C 4.517199 2.898383 4.407306 2.947945 2.571159 16 C 3.273049 2.505602 3.659920 2.859688 3.051030 17 C 3.735919 3.646618 2.592211 3.269958 3.642669 18 C 5.084159 4.468814 2.979877 3.624731 3.656879 19 O 5.431489 4.102735 4.076299 3.441989 3.051001 20 H 2.910473 2.401748 4.425259 3.508299 3.751708 21 H 3.793052 4.362090 2.567319 4.109694 4.636207 22 O 5.153875 3.019937 5.520134 3.408313 2.709037 23 O 6.107035 5.633458 3.174856 4.518045 4.539874 11 12 13 14 15 11 H 0.000000 12 C 2.166471 0.000000 13 H 2.986845 1.124581 0.000000 14 H 2.290476 1.125479 1.789963 0.000000 15 C 4.026841 3.324308 2.984456 4.392127 0.000000 16 C 3.897702 3.108899 3.163411 4.226671 1.490249 17 C 4.301871 2.813407 2.743175 3.861211 2.331881 18 C 4.701109 2.931155 2.279895 3.876277 2.281296 19 O 4.534719 3.239210 2.475597 4.203195 1.409229 20 H 4.407235 3.991799 4.200060 5.072646 2.250340 21 H 5.042686 3.515855 3.572002 4.445462 3.359035 22 O 4.335425 4.130642 3.796735 5.104388 1.218376 23 O 5.516959 3.523570 2.701829 4.235394 3.408215 16 17 18 19 20 16 C 0.000000 17 C 1.409706 0.000000 18 C 2.328566 1.486646 0.000000 19 O 2.359949 2.360528 1.411612 0.000000 20 H 1.093688 2.238418 3.339962 3.336537 0.000000 21 H 2.234032 1.091824 2.250743 3.352547 2.700751 22 O 2.502919 3.538318 3.407532 2.233667 2.933911 23 O 3.538512 2.504054 1.221661 2.235106 4.525407 21 22 23 21 H 0.000000 22 O 4.546721 0.000000 23 O 2.933120 4.438393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248889 -0.909856 -0.566088 2 6 0 -1.264064 -1.408361 0.264104 3 6 0 -1.458444 1.268705 0.000504 4 6 0 -2.350252 0.477413 -0.732014 5 1 0 -2.792720 -1.644532 -1.179336 6 1 0 -3.000156 0.819746 -1.550298 7 1 0 -1.355262 2.345707 -0.206846 8 1 0 -1.043316 -2.488927 0.249835 9 6 0 -1.114954 0.819079 1.383227 10 1 0 -0.251648 1.417891 1.782356 11 1 0 -2.008180 1.055258 2.028411 12 6 0 -0.823661 -0.672620 1.476193 13 1 0 0.272820 -0.838146 1.663306 14 1 0 -1.349072 -1.111665 2.369437 15 6 0 1.308707 1.204642 -0.250050 16 6 0 0.241120 0.648721 -1.128716 17 6 0 0.354254 -0.755501 -1.077414 18 6 0 1.531419 -1.065609 -0.224050 19 8 0 2.071283 0.140711 0.271922 20 1 0 -0.149601 1.237310 -1.963614 21 1 0 0.020283 -1.455520 -1.845864 22 8 0 1.650858 2.326135 0.081048 23 8 0 2.103539 -2.088947 0.119335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2261259 0.8817510 0.6768612 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 470.9698875661 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) = -0.468379997083E-01 A.U. after 15 cycles Convg = 0.7380D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065846 0.003180265 0.004270633 2 6 -0.003779637 -0.003028135 -0.015401298 3 6 -0.005052299 0.002591434 0.007416218 4 6 -0.007034460 0.006528460 -0.004838784 5 1 0.003685074 0.000913857 0.007351382 6 1 0.006933579 -0.005801981 0.001502175 7 1 -0.000553156 -0.000852735 0.000640813 8 1 0.000209815 -0.000572552 -0.001778233 9 6 0.001778380 -0.000691951 0.000155090 10 1 -0.000988220 0.001224203 -0.000716737 11 1 0.000863989 -0.000914030 -0.000685233 12 6 0.002533046 -0.003286730 0.000916466 13 1 -0.001227107 -0.001382027 0.000151199 14 1 0.000237602 0.000067730 0.001892362 15 6 -0.001771904 0.004955959 -0.002546261 16 6 0.000256116 -0.001221675 0.000736539 17 6 0.001836917 -0.000229938 0.001397585 18 6 -0.000969454 0.000604091 -0.002133378 19 8 -0.000316917 0.000188266 0.000008522 20 1 0.000663700 0.001490835 -0.001476666 21 1 -0.000592656 -0.000540052 -0.000098784 22 8 0.003021083 -0.003058686 0.000812299 23 8 0.001332355 -0.000164609 0.002424090 ------------------------------------------------------------------- Cartesian Forces: Max 0.015401298 RMS 0.003327865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014623671 RMS 0.002117241 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13378 -0.00592 0.00262 0.00695 0.00809 Eigenvalues --- 0.00878 0.01201 0.01442 0.01775 0.02017 Eigenvalues --- 0.02265 0.02615 0.02739 0.02915 0.03066 Eigenvalues --- 0.03322 0.03397 0.03619 0.03670 0.03793 Eigenvalues --- 0.03840 0.04024 0.04127 0.04352 0.05324 Eigenvalues --- 0.05667 0.06032 0.06414 0.06979 0.07317 Eigenvalues --- 0.07796 0.08633 0.08793 0.10026 0.10894 Eigenvalues --- 0.11419 0.12888 0.13019 0.15521 0.19368 Eigenvalues --- 0.26789 0.28173 0.29366 0.30643 0.31710 Eigenvalues --- 0.31954 0.32234 0.32339 0.32401 0.33034 Eigenvalues --- 0.33969 0.35783 0.36585 0.37543 0.38439 Eigenvalues --- 0.39856 0.40731 0.45975 0.47834 0.52588 Eigenvalues --- 0.61727 0.77752 1.00986 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 -0.59623 -0.53957 -0.20441 0.19035 0.16769 R1 D75 D83 D84 D72 1 0.15946 0.14299 -0.13364 -0.13269 0.11626 RFO step: Lambda0=3.326805332D-06 Lambda=-6.49296505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.06821095 RMS(Int)= 0.00310405 Iteration 2 RMS(Cart)= 0.00335289 RMS(Int)= 0.00048362 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00048360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61002 0.01462 0.00000 0.04587 0.04599 2.65600 R2 2.64718 -0.00191 0.00000 -0.02681 -0.02685 2.62033 R3 2.08005 0.00006 0.00000 0.00030 0.00030 2.08035 R4 2.08432 0.00079 0.00000 -0.00249 -0.00249 2.08183 R5 2.80574 0.00359 0.00000 0.00892 0.00883 2.81456 R6 4.15948 0.00081 0.00000 0.01847 0.01910 4.17858 R7 2.64430 -0.00463 0.00000 -0.00348 -0.00361 2.64069 R8 2.08177 0.00001 0.00000 0.00246 0.00246 2.08423 R9 2.82327 0.00071 0.00000 -0.00573 -0.00561 2.81766 R10 4.03005 0.00364 0.00000 0.03342 0.03283 4.06288 R11 2.07797 -0.00078 0.00000 0.00067 0.00067 2.07864 R12 2.12389 -0.00104 0.00000 -0.00330 -0.00330 2.12059 R13 2.12953 -0.00029 0.00000 0.00059 0.00059 2.13011 R14 2.87751 -0.00045 0.00000 0.00384 0.00375 2.88127 R15 2.12515 -0.00046 0.00000 -0.00037 -0.00037 2.12477 R16 2.12685 -0.00020 0.00000 -0.00147 -0.00147 2.12538 R17 2.81616 0.00041 0.00000 0.00191 0.00178 2.81794 R18 2.66306 -0.00044 0.00000 -0.00345 -0.00387 2.65919 R19 2.30240 0.00435 0.00000 0.00419 0.00419 2.30659 R20 2.66396 0.00062 0.00000 -0.00990 -0.00952 2.65443 R21 2.06677 -0.00007 0.00000 -0.00026 -0.00026 2.06651 R22 2.80935 -0.00039 0.00000 0.00018 0.00051 2.80986 R23 2.06325 -0.00026 0.00000 0.00111 0.00111 2.06436 R24 2.66756 -0.00083 0.00000 0.00066 0.00053 2.66809 R25 2.30861 -0.00277 0.00000 -0.00785 -0.00785 2.30076 A1 2.07171 -0.00275 0.00000 -0.00456 -0.00488 2.06683 A2 2.03339 0.00970 0.00000 0.09924 0.09905 2.13244 A3 2.16428 -0.00694 0.00000 -0.09737 -0.09695 2.06732 A4 2.08120 0.00181 0.00000 -0.01260 -0.01272 2.06848 A5 2.12158 -0.00234 0.00000 -0.00164 -0.00201 2.11957 A6 1.62167 -0.00189 0.00000 -0.00240 -0.00253 1.61914 A7 2.02269 0.00070 0.00000 0.02155 0.02189 2.04458 A8 1.70676 0.00023 0.00000 0.01395 0.01432 1.72108 A9 1.70368 0.00122 0.00000 -0.03221 -0.03253 1.67115 A10 2.11065 -0.00096 0.00000 0.01007 0.00998 2.12063 A11 2.04973 0.00156 0.00000 -0.00712 -0.00701 2.04272 A12 1.63717 -0.00040 0.00000 -0.03084 -0.03071 1.60646 A13 2.03409 -0.00079 0.00000 -0.01025 -0.01040 2.02368 A14 1.68093 0.00044 0.00000 -0.00059 0.00013 1.68106 A15 1.79194 0.00036 0.00000 0.04999 0.04938 1.84131 A16 2.03968 0.00293 0.00000 0.01183 0.01134 2.05102 A17 2.02552 0.00773 0.00000 0.14041 0.14033 2.16585 A18 2.20208 -0.01058 0.00000 -0.15470 -0.15409 2.04799 A19 1.92296 0.00078 0.00000 0.01395 0.01445 1.93741 A20 1.85936 -0.00069 0.00000 -0.01448 -0.01427 1.84509 A21 1.97720 0.00096 0.00000 -0.00898 -0.01028 1.96693 A22 1.86906 0.00006 0.00000 0.01237 0.01224 1.88130 A23 1.93191 -0.00124 0.00000 -0.00208 -0.00175 1.93016 A24 1.89863 0.00010 0.00000 -0.00019 0.00005 1.89868 A25 1.95936 0.00000 0.00000 0.00058 -0.00061 1.95875 A26 1.93061 0.00011 0.00000 -0.00634 -0.00603 1.92459 A27 1.89245 0.00055 0.00000 0.02047 0.02088 1.91333 A28 1.91864 -0.00020 0.00000 -0.00255 -0.00244 1.91620 A29 1.91910 -0.00047 0.00000 -0.00338 -0.00291 1.91619 A30 1.83973 0.00002 0.00000 -0.00907 -0.00924 1.83049 A31 1.90118 0.00045 0.00000 -0.00023 -0.00052 1.90066 A32 2.35291 -0.00016 0.00000 -0.00219 -0.00235 2.35057 A33 2.02898 -0.00028 0.00000 0.00293 0.00277 2.03175 A34 1.72163 0.00164 0.00000 -0.00756 -0.00733 1.71430 A35 1.91163 -0.00068 0.00000 -0.01243 -0.01367 1.89796 A36 1.53384 0.00033 0.00000 0.02342 0.02394 1.55778 A37 1.86778 -0.00070 0.00000 0.00077 0.00110 1.86888 A38 2.10049 -0.00009 0.00000 0.01333 0.01306 2.11354 A39 2.20499 0.00021 0.00000 -0.01613 -0.01602 2.18897 A40 1.83240 0.00098 0.00000 0.01670 0.01520 1.84760 A41 1.74209 0.00002 0.00000 0.08024 0.08020 1.82228 A42 1.58470 -0.00077 0.00000 -0.05817 -0.05704 1.52766 A43 1.86734 -0.00002 0.00000 -0.00039 -0.00148 1.86587 A44 2.19999 0.00044 0.00000 0.01154 0.01120 2.21119 A45 2.10886 -0.00051 0.00000 -0.02517 -0.02416 2.08470 A46 1.90313 0.00049 0.00000 0.00034 0.00083 1.90396 A47 2.35590 -0.00031 0.00000 0.00160 0.00121 2.35711 A48 2.02414 -0.00018 0.00000 -0.00202 -0.00240 2.02175 A49 1.88398 -0.00020 0.00000 -0.00214 -0.00232 1.88166 D1 -2.93164 -0.00002 0.00000 -0.00243 -0.00239 -2.93403 D2 0.58313 -0.00071 0.00000 -0.02965 -0.02971 0.55341 D3 -1.17573 -0.00057 0.00000 0.01034 0.01067 -1.16506 D4 0.03940 -0.00064 0.00000 -0.02875 -0.02968 0.00972 D5 -2.72902 -0.00134 0.00000 -0.05597 -0.05701 -2.78602 D6 1.79531 -0.00119 0.00000 -0.01598 -0.01662 1.77868 D7 -0.03454 -0.00002 0.00000 -0.00870 -0.00865 -0.04319 D8 2.92839 -0.00070 0.00000 -0.03948 -0.04039 2.88800 D9 -2.99187 -0.00112 0.00000 -0.00169 -0.00256 -2.99443 D10 -0.02895 -0.00179 0.00000 -0.03246 -0.03429 -0.06323 D11 -0.40448 0.00036 0.00000 0.07833 0.07812 -0.32637 D12 -2.55469 0.00054 0.00000 0.08589 0.08610 -2.46860 D13 1.71920 0.00014 0.00000 0.08851 0.08859 1.80779 D14 3.09853 -0.00057 0.00000 0.05868 0.05804 -3.12662 D15 0.94832 -0.00039 0.00000 0.06623 0.06602 1.01433 D16 -1.06098 -0.00079 0.00000 0.06885 0.06851 -0.99247 D17 1.30910 -0.00164 0.00000 0.05449 0.05410 1.36320 D18 -0.84111 -0.00146 0.00000 0.06205 0.06208 -0.77903 D19 -2.85040 -0.00186 0.00000 0.06467 0.06457 -2.78583 D20 1.08344 -0.00092 0.00000 -0.06793 -0.06838 1.01506 D21 3.01535 -0.00065 0.00000 -0.03536 -0.03415 2.98120 D22 -1.14721 -0.00133 0.00000 -0.06358 -0.06392 -1.21114 D23 -3.10456 0.00060 0.00000 -0.07928 -0.07985 3.09877 D24 -1.17265 0.00087 0.00000 -0.04672 -0.04562 -1.21828 D25 0.94797 0.00019 0.00000 -0.07493 -0.07540 0.87258 D26 -1.05246 0.00164 0.00000 -0.06113 -0.06160 -1.11406 D27 0.87946 0.00191 0.00000 -0.02856 -0.02738 0.85208 D28 3.00008 0.00123 0.00000 -0.05678 -0.05715 2.94293 D29 2.95153 0.00063 0.00000 0.01121 0.01132 2.96286 D30 0.00903 -0.00093 0.00000 0.00892 0.00819 0.01722 D31 -0.64521 -0.00002 0.00000 -0.00924 -0.00919 -0.65439 D32 2.69548 -0.00158 0.00000 -0.01153 -0.01232 2.68315 D33 1.21169 0.00052 0.00000 0.02930 0.02878 1.24047 D34 -1.73082 -0.00105 0.00000 0.02701 0.02565 -1.70517 D35 2.95003 -0.00006 0.00000 0.06035 0.06007 3.01010 D36 -1.31158 0.00003 0.00000 0.07404 0.07387 -1.23771 D37 0.77523 0.00026 0.00000 0.05894 0.05888 0.83410 D38 -0.62667 -0.00076 0.00000 0.04611 0.04602 -0.58064 D39 1.39491 -0.00067 0.00000 0.05980 0.05983 1.45473 D40 -2.80147 -0.00044 0.00000 0.04470 0.04483 -2.75664 D41 1.18468 -0.00031 0.00000 0.07026 0.07051 1.25519 D42 -3.07694 -0.00022 0.00000 0.08395 0.08431 -2.99262 D43 -0.99013 0.00001 0.00000 0.06885 0.06932 -0.92081 D44 -2.93855 -0.00133 0.00000 -0.07113 -0.07100 -3.00955 D45 -0.99092 -0.00158 0.00000 -0.07739 -0.07699 -1.06792 D46 1.24354 -0.00137 0.00000 -0.08790 -0.08757 1.15597 D47 1.22038 -0.00034 0.00000 -0.07601 -0.07617 1.14421 D48 -3.11519 -0.00060 0.00000 -0.08227 -0.08216 3.08584 D49 -0.88073 -0.00038 0.00000 -0.09278 -0.09273 -0.97346 D50 -0.85758 0.00026 0.00000 -0.07757 -0.07829 -0.93587 D51 1.09004 0.00000 0.00000 -0.08383 -0.08428 1.00576 D52 -2.95869 0.00021 0.00000 -0.09433 -0.09485 -3.05354 D53 -0.24646 0.00124 0.00000 -0.08401 -0.08379 -0.33025 D54 1.91046 0.00123 0.00000 -0.09365 -0.09375 1.81671 D55 -2.35485 0.00087 0.00000 -0.10804 -0.10794 -2.46278 D56 -2.41640 0.00045 0.00000 -0.09409 -0.09381 -2.51021 D57 -0.25949 0.00044 0.00000 -0.10373 -0.10377 -0.36325 D58 1.75839 0.00008 0.00000 -0.11813 -0.11795 1.64044 D59 1.81771 0.00104 0.00000 -0.10781 -0.10772 1.70999 D60 -2.30855 0.00103 0.00000 -0.11745 -0.11768 -2.42623 D61 -0.29068 0.00067 0.00000 -0.13185 -0.13187 -0.42254 D62 2.01971 -0.00070 0.00000 0.02070 0.01986 2.03957 D63 0.03729 -0.00041 0.00000 0.03701 0.03730 0.07458 D64 -2.64698 0.00064 0.00000 0.04607 0.04602 -2.60096 D65 -1.13889 -0.00030 0.00000 0.06118 0.06044 -1.07844 D66 -3.12132 -0.00001 0.00000 0.07749 0.07788 -3.04344 D67 0.47760 0.00104 0.00000 0.08654 0.08660 0.56421 D68 -0.00893 0.00032 0.00000 -0.02592 -0.02607 -0.03500 D69 -3.13706 0.00001 0.00000 -0.05789 -0.05824 3.08788 D70 -0.05806 -0.00054 0.00000 0.07650 0.07643 0.01836 D71 -1.89843 -0.00094 0.00000 -0.01869 -0.01876 -1.91719 D72 1.72705 -0.00057 0.00000 0.01868 0.01854 1.74559 D73 1.79161 0.00073 0.00000 0.06301 0.06290 1.85451 D74 -0.04875 0.00033 0.00000 -0.03218 -0.03229 -0.08104 D75 -2.70646 0.00070 0.00000 0.00519 0.00501 -2.70145 D76 -1.84269 -0.00053 0.00000 0.06369 0.06387 -1.77882 D77 2.60012 -0.00093 0.00000 -0.03149 -0.03131 2.56881 D78 -0.05759 -0.00056 0.00000 0.00587 0.00599 -0.05160 D79 -1.85918 -0.00117 0.00000 -0.03133 -0.03134 -1.89051 D80 1.28582 -0.00078 0.00000 -0.00327 -0.00334 1.28247 D81 0.04507 -0.00010 0.00000 0.01743 0.01745 0.06251 D82 -3.09312 0.00028 0.00000 0.04549 0.04544 -3.04768 D83 2.73326 -0.00014 0.00000 -0.00579 -0.00543 2.72783 D84 -0.40493 0.00024 0.00000 0.02227 0.02257 -0.38237 D85 -0.02155 -0.00015 0.00000 0.00591 0.00604 -0.01551 D86 3.11737 -0.00045 0.00000 -0.01616 -0.01593 3.10144 Item Value Threshold Converged? Maximum Force 0.014624 0.000450 NO RMS Force 0.002117 0.000300 NO Maximum Displacement 0.344748 0.001800 NO RMS Displacement 0.067860 0.001200 NO Predicted change in Energy=-4.325134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561761 2.156789 2.426609 2 6 0 -2.732874 1.591853 1.151076 3 6 0 -0.681104 0.719338 2.676827 4 6 0 -1.493045 1.729279 3.199782 5 1 0 -3.125878 3.042966 2.755833 6 1 0 -1.132591 2.253411 4.097163 7 1 0 0.275592 0.444938 3.152103 8 1 0 -3.450312 2.061829 0.459664 9 6 0 -1.356517 -0.359137 1.899709 10 1 0 -0.604780 -1.036550 1.414676 11 1 0 -1.930314 -0.966880 2.656018 12 6 0 -2.333998 0.185822 0.864206 13 1 0 -1.881869 0.110924 -0.162540 14 1 0 -3.249663 -0.466068 0.824814 15 6 0 0.929102 1.039913 0.425704 16 6 0 0.156670 2.047297 1.208122 17 6 0 -0.876606 2.511016 0.377225 18 6 0 -0.677746 1.878887 -0.953860 19 8 0 0.414294 0.986787 -0.882849 20 1 0 0.626866 2.618361 2.013513 21 1 0 -1.383434 3.476508 0.442873 22 8 0 1.849913 0.279504 0.678155 23 8 0 -1.209570 1.980852 -2.044317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405495 0.000000 3 C 2.380283 2.701659 0.000000 4 C 1.386620 2.398595 1.397394 0.000000 5 H 1.100875 2.198961 3.373783 2.142197 0.000000 6 H 2.200594 3.417308 2.138825 1.099970 2.528983 7 H 3.392248 3.790830 1.102927 2.186294 4.298462 8 H 2.160420 1.101656 3.792969 3.383745 2.517992 9 C 2.839035 2.502233 1.491041 2.463800 3.929108 10 H 3.879588 3.392164 2.163792 3.409609 4.979668 11 H 3.195100 3.075072 2.098640 2.784988 4.185475 12 C 2.525409 1.489402 2.510437 2.923076 3.516902 13 H 3.369200 2.154750 3.142294 3.751728 4.319876 14 H 3.149339 2.146755 3.381218 3.680452 4.007178 15 C 4.175782 3.773707 2.786231 3.746668 5.087689 16 C 2.981034 2.925773 2.149985 2.605648 3.763228 17 C 2.676789 2.211207 2.921730 2.992981 3.316621 18 C 3.879988 2.955790 3.811359 4.235544 4.594590 19 O 4.601990 3.795737 3.733995 4.566958 5.477289 20 H 3.248236 3.617371 2.399388 2.586837 3.848951 21 H 2.658068 2.423730 3.617432 3.265788 2.928116 22 O 5.103348 4.790392 3.254872 4.431232 6.059040 23 O 4.674243 3.561223 4.915272 5.257776 5.276530 6 7 8 9 10 6 H 0.000000 7 H 2.479252 0.000000 8 H 4.317399 4.872979 0.000000 9 C 3.421162 2.208802 3.509813 0.000000 10 H 4.277635 2.447145 4.313822 1.122165 0.000000 11 H 3.617117 2.665586 4.038248 1.127208 1.817368 12 C 4.021233 3.480169 2.220183 1.524702 2.188014 13 H 4.826669 3.969013 2.579376 2.179408 2.331365 14 H 4.752454 4.321299 2.562004 2.179641 2.769258 15 C 4.382095 2.866064 4.497191 3.058444 2.764518 16 C 3.170368 2.522054 3.683846 2.925568 3.183172 17 C 3.737623 3.646394 2.613910 3.284212 3.706133 18 C 5.085271 4.452414 3.117473 3.689489 3.757001 19 O 5.366349 4.073533 4.230039 3.562289 3.226611 20 H 2.751450 2.478618 4.398586 3.579421 3.903067 21 H 3.861700 4.391209 2.504713 4.103080 4.681709 22 O 4.947854 2.937053 5.596143 3.490165 2.880969 23 O 6.148007 5.618498 3.361160 4.588298 4.629808 11 12 13 14 15 11 H 0.000000 12 C 2.168473 0.000000 13 H 3.017992 1.124382 0.000000 14 H 2.311882 1.124702 1.782876 0.000000 15 C 4.144608 3.401407 3.018379 4.459747 0.000000 16 C 3.941721 3.128385 3.127922 4.250533 1.491191 17 C 4.289401 2.787053 2.657507 3.833375 2.329608 18 C 4.764298 2.985800 2.280744 3.908612 2.277945 19 O 4.673069 3.353632 2.560927 4.295518 1.407182 20 H 4.450386 4.000608 4.161274 5.094525 2.259199 21 H 4.994075 3.451045 3.455738 4.378653 3.359332 22 O 4.444720 4.189094 3.829020 5.155877 1.220593 23 O 5.594796 3.598051 2.736732 4.287343 3.400042 16 17 18 19 20 16 C 0.000000 17 C 1.404665 0.000000 18 C 2.323527 1.486916 0.000000 19 O 2.358646 2.361669 1.411891 0.000000 20 H 1.093550 2.224722 3.324776 3.331085 0.000000 21 H 2.236106 1.092410 2.236347 3.344858 2.691585 22 O 2.504602 3.536116 3.407427 2.235617 2.957918 23 O 3.528369 2.501160 1.217510 2.230271 4.499433 21 22 23 21 H 0.000000 22 O 4.553101 0.000000 23 O 2.907460 4.434735 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269171 -0.878719 -0.645388 2 6 0 -1.316331 -1.441190 0.221296 3 6 0 -1.451755 1.250655 0.035306 4 6 0 -2.321366 0.501987 -0.762181 5 1 0 -2.841877 -1.487639 -1.361733 6 1 0 -2.855531 1.033232 -1.563667 7 1 0 -1.316723 2.334301 -0.119375 8 1 0 -1.135146 -2.526658 0.170518 9 6 0 -1.202719 0.753045 1.418624 10 1 0 -0.392436 1.346066 1.919645 11 1 0 -2.160871 0.932264 1.984683 12 6 0 -0.879960 -0.736562 1.458793 13 1 0 0.222841 -0.882868 1.622070 14 1 0 -1.369643 -1.208258 2.354710 15 6 0 1.319957 1.218067 -0.246892 16 6 0 0.257123 0.632888 -1.113841 17 6 0 0.377609 -0.763981 -1.028261 18 6 0 1.581887 -1.044331 -0.202407 19 8 0 2.117166 0.176522 0.262815 20 1 0 -0.138667 1.183489 -1.971769 21 1 0 0.056894 -1.493775 -1.775190 22 8 0 1.611418 2.348728 0.108783 23 8 0 2.191355 -2.047911 0.119629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277490 0.8593759 0.6651674 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 469.3509385943 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) = -0.456940800001E-01 A.U. after 15 cycles Convg = 0.6782D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006896178 0.000397276 -0.012430937 2 6 0.000318752 0.007214221 0.010421360 3 6 -0.000283343 -0.005078114 0.001996257 4 6 0.015736935 -0.005062978 0.004052051 5 1 -0.002521783 -0.001219785 -0.003600948 6 1 -0.006028960 0.003389304 0.000512395 7 1 -0.000651052 0.000769520 0.000168756 8 1 0.000768933 -0.001618691 -0.001646222 9 6 -0.000410861 0.001271152 -0.003370921 10 1 -0.000580518 0.001317458 -0.000538121 11 1 0.000797140 -0.002244471 -0.001526509 12 6 0.001401909 -0.000304568 0.002187694 13 1 -0.000929067 -0.000889350 -0.000158913 14 1 -0.000649379 0.001153924 0.002826883 15 6 0.000154662 0.000115891 0.001007653 16 6 0.002064330 -0.003744497 0.003081871 17 6 -0.002416849 0.005390568 -0.001954571 18 6 0.001831339 -0.000852116 0.003495742 19 8 -0.000238418 -0.000747671 0.000500182 20 1 0.001073723 -0.000774056 -0.000292327 21 1 0.000432744 0.000319364 0.000727398 22 8 0.000450777 0.001016668 -0.000522563 23 8 -0.003424835 0.000180953 -0.004936212 ------------------------------------------------------------------- Cartesian Forces: Max 0.015736935 RMS 0.003661837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012708755 RMS 0.001889696 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.13373 -0.00089 0.00247 0.00695 0.00806 Eigenvalues --- 0.00884 0.01213 0.01440 0.01814 0.02017 Eigenvalues --- 0.02261 0.02641 0.02735 0.02924 0.03082 Eigenvalues --- 0.03404 0.03447 0.03620 0.03703 0.03800 Eigenvalues --- 0.03842 0.04019 0.04133 0.04362 0.05351 Eigenvalues --- 0.05670 0.06206 0.06444 0.06991 0.07316 Eigenvalues --- 0.07863 0.08770 0.10008 0.10166 0.10872 Eigenvalues --- 0.11384 0.12850 0.13002 0.15446 0.19365 Eigenvalues --- 0.26877 0.28218 0.29323 0.30661 0.31705 Eigenvalues --- 0.31954 0.32233 0.32339 0.32400 0.33036 Eigenvalues --- 0.34051 0.35889 0.36539 0.37551 0.38433 Eigenvalues --- 0.40015 0.40734 0.46657 0.48015 0.52627 Eigenvalues --- 0.61725 0.77785 1.01059 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 -0.59723 -0.54027 -0.20271 0.19183 0.16552 R1 D75 D84 D83 D72 1 0.15825 0.14422 -0.13177 -0.13018 0.11857 RFO step: Lambda0=8.468699510D-05 Lambda=-5.20361766D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07579288 RMS(Int)= 0.00619740 Iteration 2 RMS(Cart)= 0.00550930 RMS(Int)= 0.00112865 Iteration 3 RMS(Cart)= 0.00004877 RMS(Int)= 0.00112758 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65600 -0.01271 0.00000 -0.01278 -0.01309 2.64291 R2 2.62033 0.01073 0.00000 0.00708 0.00641 2.62674 R3 2.08035 -0.00077 0.00000 -0.00061 -0.00061 2.07974 R4 2.08183 -0.00016 0.00000 0.00039 0.00039 2.08222 R5 2.81456 -0.00043 0.00000 -0.00149 -0.00126 2.81330 R6 4.17858 -0.00036 0.00000 -0.03037 -0.02999 4.14859 R7 2.64069 0.00163 0.00000 -0.00131 -0.00162 2.63907 R8 2.08423 -0.00068 0.00000 -0.00006 -0.00006 2.08417 R9 2.81766 0.00129 0.00000 -0.00149 -0.00124 2.81642 R10 4.06288 0.00021 0.00000 0.01670 0.01635 4.07923 R11 2.07864 0.00006 0.00000 0.00014 0.00014 2.07878 R12 2.12059 -0.00095 0.00000 0.00223 0.00223 2.12282 R13 2.13011 -0.00022 0.00000 -0.00122 -0.00122 2.12889 R14 2.88127 -0.00187 0.00000 -0.00077 -0.00017 2.88110 R15 2.12477 -0.00017 0.00000 -0.00113 -0.00113 2.12365 R16 2.12538 -0.00024 0.00000 0.00204 0.00204 2.12742 R17 2.81794 -0.00074 0.00000 0.00022 0.00028 2.81823 R18 2.65919 0.00069 0.00000 0.00338 0.00307 2.66225 R19 2.30659 -0.00040 0.00000 -0.00191 -0.00191 2.30468 R20 2.65443 0.00488 0.00000 0.00058 0.00099 2.65542 R21 2.06651 -0.00016 0.00000 -0.00023 -0.00023 2.06628 R22 2.80986 0.00085 0.00000 -0.00053 -0.00039 2.80948 R23 2.06436 0.00013 0.00000 0.00014 0.00014 2.06449 R24 2.66809 0.00082 0.00000 -0.00148 -0.00174 2.66634 R25 2.30076 0.00593 0.00000 0.00271 0.00271 2.30347 A1 2.06683 0.00181 0.00000 -0.00344 -0.00462 2.06221 A2 2.13244 -0.00525 0.00000 -0.02540 -0.02499 2.10745 A3 2.06732 0.00360 0.00000 0.03143 0.03210 2.09942 A4 2.06848 0.00023 0.00000 0.01736 0.01673 2.08521 A5 2.11957 0.00007 0.00000 -0.01540 -0.01670 2.10287 A6 1.61914 0.00062 0.00000 -0.01524 -0.01378 1.60536 A7 2.04458 -0.00048 0.00000 -0.01157 -0.00995 2.03463 A8 1.72108 -0.00001 0.00000 -0.01915 -0.01829 1.70279 A9 1.67115 -0.00011 0.00000 0.06217 0.06009 1.73124 A10 2.12063 0.00071 0.00000 -0.01807 -0.01858 2.10205 A11 2.04272 -0.00091 0.00000 0.02770 0.02659 2.06932 A12 1.60646 -0.00089 0.00000 0.02359 0.02517 1.63164 A13 2.02368 0.00076 0.00000 0.00241 0.00371 2.02739 A14 1.68106 0.00009 0.00000 0.01034 0.01101 1.69207 A15 1.84131 -0.00039 0.00000 -0.06348 -0.06530 1.77601 A16 2.05102 -0.00243 0.00000 0.00806 0.00680 2.05783 A17 2.16585 -0.00557 0.00000 -0.03802 -0.03769 2.12816 A18 2.04799 0.00813 0.00000 0.03477 0.03538 2.08337 A19 1.93741 0.00050 0.00000 -0.01223 -0.00988 1.92754 A20 1.84509 0.00082 0.00000 0.01592 0.01723 1.86231 A21 1.96693 -0.00031 0.00000 0.01588 0.00963 1.97656 A22 1.88130 -0.00047 0.00000 -0.01457 -0.01544 1.86587 A23 1.93016 0.00004 0.00000 -0.00682 -0.00521 1.92496 A24 1.89868 -0.00059 0.00000 0.00171 0.00342 1.90211 A25 1.95875 0.00256 0.00000 0.02101 0.01513 1.97388 A26 1.92459 -0.00068 0.00000 0.00050 0.00191 1.92650 A27 1.91333 -0.00129 0.00000 -0.02951 -0.02743 1.88591 A28 1.91620 -0.00080 0.00000 0.00073 0.00217 1.91836 A29 1.91619 -0.00084 0.00000 -0.00941 -0.00732 1.90887 A30 1.83049 0.00090 0.00000 0.01594 0.01505 1.84554 A31 1.90066 0.00012 0.00000 0.00174 0.00173 1.90239 A32 2.35057 0.00010 0.00000 0.00130 0.00105 2.35161 A33 2.03175 -0.00023 0.00000 -0.00239 -0.00263 2.02912 A34 1.71430 -0.00026 0.00000 0.04543 0.04642 1.76072 A35 1.89796 0.00019 0.00000 -0.01205 -0.01423 1.88372 A36 1.55778 0.00051 0.00000 -0.01823 -0.01723 1.54055 A37 1.86888 -0.00017 0.00000 -0.00252 -0.00297 1.86591 A38 2.11354 -0.00034 0.00000 -0.01445 -0.01473 2.09882 A39 2.18897 0.00025 0.00000 0.01101 0.01192 2.20089 A40 1.84760 -0.00040 0.00000 0.01646 0.01442 1.86202 A41 1.82228 -0.00065 0.00000 -0.07244 -0.07168 1.75060 A42 1.52766 0.00027 0.00000 0.02997 0.03122 1.55888 A43 1.86587 -0.00052 0.00000 0.00539 0.00494 1.87081 A44 2.21119 0.00071 0.00000 -0.01098 -0.01054 2.20065 A45 2.08470 0.00021 0.00000 0.01501 0.01502 2.09972 A46 1.90396 -0.00041 0.00000 -0.00218 -0.00197 1.90199 A47 2.35711 -0.00031 0.00000 -0.00028 -0.00045 2.35667 A48 2.02175 0.00072 0.00000 0.00289 0.00273 2.02448 A49 1.88166 0.00108 0.00000 0.00110 0.00085 1.88251 D1 -2.93403 -0.00085 0.00000 0.00676 0.00630 -2.92773 D2 0.55341 -0.00020 0.00000 0.04062 0.03943 0.59284 D3 -1.16506 -0.00047 0.00000 -0.02109 -0.02022 -1.18529 D4 0.00972 0.00049 0.00000 0.02565 0.02502 0.03474 D5 -2.78602 0.00114 0.00000 0.05951 0.05815 -2.72787 D6 1.77868 0.00087 0.00000 -0.00220 -0.00150 1.77719 D7 -0.04319 -0.00012 0.00000 0.02081 0.02075 -0.02244 D8 2.88800 0.00162 0.00000 0.05256 0.05202 2.94002 D9 -2.99443 -0.00039 0.00000 0.00901 0.00866 -2.98577 D10 -0.06323 0.00135 0.00000 0.04077 0.03992 -0.02331 D11 -0.32637 -0.00082 0.00000 -0.15164 -0.15171 -0.47807 D12 -2.46860 -0.00109 0.00000 -0.16768 -0.16676 -2.63536 D13 1.80779 -0.00106 0.00000 -0.17028 -0.17027 1.63752 D14 -3.12662 -0.00030 0.00000 -0.12372 -0.12462 3.03194 D15 1.01433 -0.00058 0.00000 -0.13976 -0.13967 0.87466 D16 -0.99247 -0.00054 0.00000 -0.14236 -0.14319 -1.13565 D17 1.36320 -0.00013 0.00000 -0.13336 -0.13416 1.22904 D18 -0.77903 -0.00041 0.00000 -0.14940 -0.14921 -0.92824 D19 -2.78583 -0.00037 0.00000 -0.15199 -0.15272 -2.93856 D20 1.01506 0.00150 0.00000 0.07366 0.07486 1.08991 D21 2.98120 0.00050 0.00000 0.05613 0.05644 3.03764 D22 -1.21114 0.00073 0.00000 0.07278 0.07243 -1.13870 D23 3.09877 0.00187 0.00000 0.08562 0.08696 -3.09746 D24 -1.21828 0.00086 0.00000 0.06809 0.06854 -1.14973 D25 0.87258 0.00109 0.00000 0.08474 0.08453 0.95711 D26 -1.11406 0.00135 0.00000 0.08406 0.08653 -1.02753 D27 0.85208 0.00035 0.00000 0.06653 0.06811 0.92019 D28 2.94293 0.00058 0.00000 0.08318 0.08410 3.02704 D29 2.96286 -0.00038 0.00000 -0.00436 -0.00387 2.95899 D30 0.01722 -0.00042 0.00000 -0.02520 -0.02543 -0.00821 D31 -0.65439 0.00110 0.00000 0.02474 0.02566 -0.62873 D32 2.68315 0.00107 0.00000 0.00390 0.00410 2.68725 D33 1.24047 -0.00003 0.00000 -0.02898 -0.02957 1.21090 D34 -1.70517 -0.00006 0.00000 -0.04982 -0.05113 -1.75630 D35 3.01010 -0.00176 0.00000 -0.15007 -0.15088 2.85923 D36 -1.23771 -0.00160 0.00000 -0.16446 -0.16447 -1.40218 D37 0.83410 -0.00197 0.00000 -0.14360 -0.14358 0.69052 D38 -0.58064 -0.00034 0.00000 -0.12874 -0.12907 -0.70972 D39 1.45473 -0.00018 0.00000 -0.14313 -0.14267 1.31206 D40 -2.75664 -0.00055 0.00000 -0.12227 -0.12178 -2.87843 D41 1.25519 -0.00014 0.00000 -0.15222 -0.15183 1.10336 D42 -2.99262 0.00002 0.00000 -0.16661 -0.16543 3.12513 D43 -0.92081 -0.00035 0.00000 -0.14575 -0.14454 -1.06535 D44 -3.00955 0.00092 0.00000 0.07091 0.07088 -2.93868 D45 -1.06792 0.00068 0.00000 0.08378 0.08280 -0.98511 D46 1.15597 0.00121 0.00000 0.08518 0.08550 1.24147 D47 1.14421 0.00033 0.00000 0.08444 0.08413 1.22834 D48 3.08584 0.00009 0.00000 0.09731 0.09606 -3.10128 D49 -0.97346 0.00062 0.00000 0.09871 0.09876 -0.87470 D50 -0.93587 -0.00041 0.00000 0.09580 0.09385 -0.84202 D51 1.00576 -0.00065 0.00000 0.10868 0.10578 1.11154 D52 -3.05354 -0.00013 0.00000 0.11007 0.10848 -2.94506 D53 -0.33025 0.00051 0.00000 0.18917 0.18983 -0.14042 D54 1.81671 0.00084 0.00000 0.20492 0.20463 2.02134 D55 -2.46278 0.00100 0.00000 0.21921 0.21980 -2.24298 D56 -2.51021 0.00005 0.00000 0.19865 0.19968 -2.31053 D57 -0.36325 0.00038 0.00000 0.21440 0.21448 -0.14877 D58 1.64044 0.00054 0.00000 0.22869 0.22966 1.87009 D59 1.70999 0.00096 0.00000 0.21937 0.21942 1.92941 D60 -2.42623 0.00129 0.00000 0.23513 0.23421 -2.19202 D61 -0.42254 0.00145 0.00000 0.24941 0.24939 -0.17316 D62 2.03957 -0.00093 0.00000 -0.03865 -0.04010 1.99947 D63 0.07458 -0.00099 0.00000 -0.04272 -0.04228 0.03230 D64 -2.60096 -0.00056 0.00000 -0.03499 -0.03541 -2.63637 D65 -1.07844 -0.00068 0.00000 -0.07517 -0.07635 -1.15479 D66 -3.04344 -0.00074 0.00000 -0.07924 -0.07853 -3.12197 D67 0.56421 -0.00031 0.00000 -0.07151 -0.07166 0.49255 D68 -0.03500 0.00041 0.00000 0.03050 0.03002 -0.00498 D69 3.08788 0.00021 0.00000 0.05953 0.05877 -3.13653 D70 0.01836 0.00023 0.00000 -0.08137 -0.08162 -0.06325 D71 -1.91719 0.00135 0.00000 -0.00918 -0.00916 -1.92635 D72 1.74559 0.00055 0.00000 -0.03336 -0.03352 1.71206 D73 1.85451 -0.00006 0.00000 -0.03594 -0.03625 1.81826 D74 -0.08104 0.00106 0.00000 0.03625 0.03620 -0.04484 D75 -2.70145 0.00026 0.00000 0.01206 0.01184 -2.68961 D76 -1.77882 -0.00073 0.00000 -0.05303 -0.05312 -1.83195 D77 2.56881 0.00040 0.00000 0.01916 0.01933 2.58814 D78 -0.05160 -0.00040 0.00000 -0.00503 -0.00503 -0.05663 D79 -1.89051 0.00007 0.00000 -0.00810 -0.00689 -1.89740 D80 1.28247 -0.00007 0.00000 -0.02684 -0.02589 1.25659 D81 0.06251 -0.00087 0.00000 -0.01875 -0.01902 0.04349 D82 -3.04768 -0.00101 0.00000 -0.03748 -0.03802 -3.08571 D83 2.72783 0.00006 0.00000 -0.00561 -0.00519 2.72264 D84 -0.38237 -0.00008 0.00000 -0.02434 -0.02419 -0.40656 D85 -0.01551 0.00019 0.00000 -0.00793 -0.00746 -0.02297 D86 3.10144 0.00028 0.00000 0.00673 0.00744 3.10887 Item Value Threshold Converged? Maximum Force 0.012709 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.333740 0.001800 NO RMS Displacement 0.077595 0.001200 NO Predicted change in Energy=-5.084175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576739 2.180186 2.376575 2 6 0 -2.702633 1.602319 1.109212 3 6 0 -0.707426 0.734062 2.713966 4 6 0 -1.542507 1.744062 3.196513 5 1 0 -3.165755 3.068421 2.651008 6 1 0 -1.268475 2.275415 4.119914 7 1 0 0.222392 0.475272 3.247678 8 1 0 -3.375427 2.062635 0.367888 9 6 0 -1.303486 -0.342138 1.872688 10 1 0 -0.498999 -0.901602 1.323405 11 1 0 -1.787928 -1.074179 2.578782 12 6 0 -2.353269 0.171320 0.893527 13 1 0 -2.004125 0.008528 -0.162168 14 1 0 -3.293998 -0.437592 1.001422 15 6 0 0.925707 1.005384 0.399110 16 6 0 0.193353 2.009480 1.223456 17 6 0 -0.835353 2.527208 0.418298 18 6 0 -0.705294 1.895184 -0.921083 19 8 0 0.357479 0.967635 -0.889462 20 1 0 0.705723 2.537167 2.032536 21 1 0 -1.299787 3.510707 0.521019 22 8 0 1.870218 0.258964 0.594417 23 8 0 -1.283298 2.009202 -1.988196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398566 0.000000 3 C 2.387350 2.703693 0.000000 4 C 1.390014 2.392239 1.396536 0.000000 5 H 1.100552 2.177400 3.390661 2.164818 0.000000 6 H 2.181709 3.402086 2.160378 1.100045 2.527096 7 H 3.391267 3.794608 1.102898 2.174239 4.308130 8 H 2.164843 1.101864 3.793075 3.385588 2.503638 9 C 2.870052 2.514244 1.490383 2.482313 3.963047 10 H 3.863106 3.342379 2.156965 3.405434 4.963386 11 H 3.354699 3.187470 2.110805 2.895567 4.366321 12 C 2.506973 1.488736 2.517832 2.904238 3.484547 13 H 3.389572 2.155108 3.237278 3.808662 4.315818 14 H 3.042740 2.126633 3.316011 3.556087 3.876817 15 C 4.190186 3.745054 2.845926 3.803050 5.105608 16 C 3.005368 2.926699 2.158638 2.641328 3.800378 17 C 2.643425 2.195339 2.915790 2.971846 3.272412 18 C 3.802378 2.863080 3.815991 4.204564 4.493349 19 O 4.554878 3.709691 3.764741 4.572525 5.418617 20 H 3.319691 3.652856 2.390089 2.652998 3.956398 21 H 2.616100 2.440470 3.587432 3.215310 2.866062 22 O 5.161647 4.793807 3.370824 4.541268 6.122389 23 O 4.555596 3.431327 4.905909 5.197952 5.117402 6 7 8 9 10 6 H 0.000000 7 H 2.494794 0.000000 8 H 4.308390 4.874138 0.000000 9 C 3.450049 2.210670 3.512876 0.000000 10 H 4.301859 2.473664 4.239523 1.123348 0.000000 11 H 3.723534 2.624807 4.153049 1.126560 1.807510 12 C 4.001695 3.502635 2.213183 1.524611 2.185011 13 H 4.900630 4.099058 2.526022 2.180481 2.302317 14 H 4.603058 4.271298 2.580530 2.174937 2.851490 15 C 4.502421 2.981612 4.429279 2.992749 2.553567 16 C 3.255324 2.540102 3.670288 2.862191 2.993950 17 C 3.735365 3.651666 2.582701 3.250776 3.562175 18 C 5.086590 4.500592 2.969696 3.628856 3.591976 19 O 5.426588 4.168525 4.088342 3.479049 3.020659 20 H 2.884981 2.441637 4.433060 3.514665 3.712055 21 H 3.805124 4.354947 2.535477 4.083067 4.555607 22 O 5.132893 3.130801 5.551697 3.473859 2.737065 23 O 6.113926 5.659896 3.151347 4.520579 4.478237 11 12 13 14 15 11 H 0.000000 12 C 2.170475 0.000000 13 H 2.954962 1.123786 0.000000 14 H 2.271905 1.125781 1.793526 0.000000 15 C 4.054549 3.419327 3.145262 4.500096 0.000000 16 C 3.907857 3.158002 3.279127 4.266037 1.491341 17 C 4.306400 2.842556 2.836674 3.895511 2.327585 18 C 4.715747 2.996722 2.412962 3.979856 2.279215 19 O 4.560756 3.340857 2.650663 4.345502 1.408804 20 H 4.422500 4.031378 4.307437 5.090202 2.250074 21 H 5.049144 3.521377 3.637045 4.449351 3.353257 22 O 4.370013 4.234973 3.955461 5.226850 1.219585 23 O 5.533460 3.581477 2.802975 4.355173 3.403908 16 17 18 19 20 16 C 0.000000 17 C 1.405190 0.000000 18 C 2.328020 1.486711 0.000000 19 O 2.361525 2.359100 1.410969 0.000000 20 H 1.093429 2.231766 3.335712 3.335083 0.000000 21 H 2.230822 1.092483 2.245661 3.347118 2.693424 22 O 2.504370 3.534977 3.406937 2.234389 2.935037 23 O 3.534856 2.502039 1.218942 2.232538 4.516773 21 22 23 21 H 0.000000 22 O 4.541822 0.000000 23 O 2.924201 4.435976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265208 -0.860628 -0.620988 2 6 0 -1.302399 -1.395249 0.241084 3 6 0 -1.457022 1.294383 0.013206 4 6 0 -2.335679 0.521669 -0.749152 5 1 0 -2.831548 -1.511050 -1.304673 6 1 0 -2.932068 1.003229 -1.538150 7 1 0 -1.354643 2.375850 -0.177401 8 1 0 -1.087256 -2.475470 0.210432 9 6 0 -1.112548 0.833988 1.388202 10 1 0 -0.198111 1.367980 1.763127 11 1 0 -1.967127 1.139640 2.055592 12 6 0 -0.921297 -0.675336 1.487207 13 1 0 0.142384 -0.909019 1.764459 14 1 0 -1.551662 -1.077161 2.328967 15 6 0 1.375327 1.178578 -0.239153 16 6 0 0.277114 0.666232 -1.108362 17 6 0 0.338534 -0.736788 -1.060179 18 6 0 1.508157 -1.096644 -0.215906 19 8 0 2.098611 0.085823 0.278027 20 1 0 -0.088232 1.266737 -1.945921 21 1 0 -0.015886 -1.423328 -1.832557 22 8 0 1.763450 2.286915 0.089996 23 8 0 2.044724 -2.140067 0.114522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219549 0.8671574 0.6684021 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 469.6148966772 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) = -0.495390347748E-01 A.U. after 16 cycles Convg = 0.2880D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004539709 0.001072080 -0.006840860 2 6 -0.000262638 0.003439202 0.003673999 3 6 -0.000608096 -0.002295220 0.001302366 4 6 0.008035723 -0.002834868 0.003772139 5 1 -0.000107341 -0.000570398 -0.000636407 6 1 -0.002353942 0.001284934 -0.000287480 7 1 -0.000455154 -0.000177098 -0.000458558 8 1 0.000136084 -0.001028587 -0.000953373 9 6 0.000022059 0.001022255 -0.001483174 10 1 -0.000181221 0.000851114 -0.000375079 11 1 0.000472860 -0.000683913 -0.000629060 12 6 0.001524165 0.000093925 0.000946394 13 1 0.000192900 0.000513957 -0.000422855 14 1 -0.000021376 0.000495867 0.000990714 15 6 -0.000954604 0.002048873 0.000148141 16 6 0.002351848 -0.003115852 0.002875318 17 6 -0.003051861 0.002759054 -0.001906722 18 6 0.000746788 -0.001661519 0.002290126 19 8 -0.000281187 -0.000320689 0.000600435 20 1 0.000192390 0.000126704 -0.000387549 21 1 -0.000010165 0.000041527 -0.000137309 22 8 0.001009282 -0.001218905 0.000259414 23 8 -0.001856807 0.000157558 -0.002340620 ------------------------------------------------------------------- Cartesian Forces: Max 0.008035723 RMS 0.002010092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006850130 RMS 0.000982542 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.13283 -0.00265 0.00328 0.00686 0.00790 Eigenvalues --- 0.00867 0.01205 0.01441 0.01827 0.02049 Eigenvalues --- 0.02251 0.02648 0.02757 0.02918 0.03093 Eigenvalues --- 0.03387 0.03489 0.03627 0.03703 0.03835 Eigenvalues --- 0.03892 0.04105 0.04138 0.04457 0.05347 Eigenvalues --- 0.05607 0.06423 0.06941 0.07036 0.07348 Eigenvalues --- 0.07903 0.08818 0.10157 0.10492 0.11051 Eigenvalues --- 0.11461 0.12931 0.13044 0.15595 0.19583 Eigenvalues --- 0.27151 0.28372 0.29420 0.30690 0.31714 Eigenvalues --- 0.31953 0.32238 0.32341 0.32408 0.33061 Eigenvalues --- 0.34087 0.35965 0.36655 0.37563 0.38463 Eigenvalues --- 0.40146 0.40925 0.46938 0.48156 0.52632 Eigenvalues --- 0.61808 0.77947 1.01083 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 -0.59643 -0.53809 -0.20481 0.18974 0.16928 R1 D75 D83 D84 D72 1 0.15430 0.14454 -0.13514 -0.13452 0.11521 RFO step: Lambda0=3.466946672D-06 Lambda=-3.96857998D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09381770 RMS(Int)= 0.00350026 Iteration 2 RMS(Cart)= 0.00451958 RMS(Int)= 0.00081671 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00081669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64291 -0.00428 0.00000 -0.01146 -0.01085 2.63206 R2 2.62674 0.00685 0.00000 0.03878 0.03949 2.66624 R3 2.07974 -0.00056 0.00000 -0.00480 -0.00480 2.07495 R4 2.08222 0.00013 0.00000 0.00090 0.00090 2.08312 R5 2.81330 -0.00070 0.00000 -0.00042 -0.00079 2.81252 R6 4.14859 -0.00191 0.00000 -0.05438 -0.05469 4.09390 R7 2.63907 0.00043 0.00000 -0.00608 -0.00601 2.63306 R8 2.08417 -0.00056 0.00000 -0.00236 -0.00236 2.08181 R9 2.81642 -0.00044 0.00000 -0.00279 -0.00260 2.81382 R10 4.07923 -0.00080 0.00000 0.01250 0.01252 4.09175 R11 2.07878 -0.00021 0.00000 -0.00279 -0.00279 2.07599 R12 2.12282 -0.00037 0.00000 0.00337 0.00337 2.12619 R13 2.12889 -0.00015 0.00000 -0.00162 -0.00162 2.12727 R14 2.88110 -0.00094 0.00000 -0.01159 -0.01179 2.86931 R15 2.12365 0.00038 0.00000 0.00380 0.00380 2.12744 R16 2.12742 -0.00016 0.00000 0.00010 0.00010 2.12752 R17 2.81823 -0.00094 0.00000 -0.01429 -0.01413 2.80410 R18 2.66225 0.00029 0.00000 -0.00065 -0.00048 2.66178 R19 2.30468 0.00157 0.00000 0.00421 0.00421 2.30889 R20 2.65542 0.00363 0.00000 0.02516 0.02452 2.67995 R21 2.06628 -0.00014 0.00000 -0.00238 -0.00238 2.06390 R22 2.80948 0.00012 0.00000 0.00461 0.00441 2.81389 R23 2.06449 0.00003 0.00000 -0.00100 -0.00100 2.06350 R24 2.66634 0.00038 0.00000 -0.00232 -0.00237 2.66397 R25 2.30347 0.00294 0.00000 0.00429 0.00429 2.30776 A1 2.06221 0.00027 0.00000 0.00571 0.00509 2.06731 A2 2.10745 -0.00077 0.00000 0.02901 0.02938 2.13683 A3 2.09942 0.00057 0.00000 -0.03265 -0.03255 2.06688 A4 2.08521 0.00058 0.00000 0.02732 0.02712 2.11233 A5 2.10287 -0.00018 0.00000 -0.01663 -0.01660 2.08628 A6 1.60536 0.00119 0.00000 0.03456 0.03387 1.63923 A7 2.03463 -0.00030 0.00000 -0.01315 -0.01283 2.02180 A8 1.70279 0.00021 0.00000 0.00288 0.00327 1.70606 A9 1.73124 -0.00166 0.00000 -0.03012 -0.03125 1.69999 A10 2.10205 0.00036 0.00000 0.02523 0.02578 2.12783 A11 2.06932 -0.00013 0.00000 0.01052 0.00932 2.07864 A12 1.63164 0.00041 0.00000 -0.01014 -0.01062 1.62101 A13 2.02739 0.00016 0.00000 -0.02171 -0.02162 2.00577 A14 1.69207 0.00031 0.00000 0.01899 0.01938 1.71145 A15 1.77601 -0.00161 0.00000 -0.03984 -0.04019 1.73582 A16 2.05783 -0.00099 0.00000 0.00352 0.00238 2.06021 A17 2.12816 -0.00220 0.00000 -0.06152 -0.06090 2.06726 A18 2.08337 0.00324 0.00000 0.05693 0.05740 2.14077 A19 1.92754 -0.00010 0.00000 -0.01200 -0.01083 1.91671 A20 1.86231 0.00035 0.00000 0.00504 0.00503 1.86734 A21 1.97656 0.00013 0.00000 0.01749 0.01539 1.99194 A22 1.86587 -0.00003 0.00000 -0.00222 -0.00249 1.86337 A23 1.92496 0.00002 0.00000 -0.01240 -0.01234 1.91261 A24 1.90211 -0.00037 0.00000 0.00392 0.00496 1.90707 A25 1.97388 0.00173 0.00000 0.01608 0.01354 1.98742 A26 1.92650 -0.00105 0.00000 -0.01428 -0.01394 1.91256 A27 1.88591 -0.00053 0.00000 -0.00401 -0.00278 1.88312 A28 1.91836 -0.00016 0.00000 0.00387 0.00472 1.92308 A29 1.90887 -0.00075 0.00000 -0.01062 -0.00984 1.89902 A30 1.84554 0.00067 0.00000 0.00824 0.00783 1.85336 A31 1.90239 -0.00001 0.00000 0.00216 0.00171 1.90411 A32 2.35161 0.00011 0.00000 0.00201 0.00119 2.35281 A33 2.02912 -0.00010 0.00000 -0.00345 -0.00433 2.02479 A34 1.76072 -0.00095 0.00000 -0.06998 -0.06927 1.69145 A35 1.88372 0.00015 0.00000 -0.00550 -0.00876 1.87496 A36 1.54055 0.00073 0.00000 0.05215 0.05420 1.59475 A37 1.86591 -0.00010 0.00000 0.00413 0.00412 1.87002 A38 2.09882 0.00013 0.00000 0.01818 0.01882 2.11764 A39 2.20089 -0.00006 0.00000 -0.01454 -0.01510 2.18579 A40 1.86202 0.00000 0.00000 0.02138 0.01824 1.88026 A41 1.75060 -0.00104 0.00000 0.00826 0.01014 1.76074 A42 1.55888 0.00027 0.00000 -0.02800 -0.02716 1.53173 A43 1.87081 -0.00043 0.00000 -0.01095 -0.01091 1.85990 A44 2.20065 0.00038 0.00000 0.01445 0.01498 2.21563 A45 2.09972 0.00040 0.00000 -0.00272 -0.00302 2.09670 A46 1.90199 -0.00031 0.00000 0.00379 0.00348 1.90547 A47 2.35667 -0.00018 0.00000 -0.00462 -0.00452 2.35215 A48 2.02448 0.00049 0.00000 0.00070 0.00084 2.02531 A49 1.88251 0.00087 0.00000 0.00257 0.00266 1.88517 D1 -2.92773 -0.00071 0.00000 -0.02657 -0.02631 -2.95404 D2 0.59284 -0.00095 0.00000 -0.01645 -0.01662 0.57622 D3 -1.18529 0.00030 0.00000 0.00043 0.00234 -1.18294 D4 0.03474 -0.00022 0.00000 -0.01700 -0.01699 0.01775 D5 -2.72787 -0.00046 0.00000 -0.00688 -0.00730 -2.73517 D6 1.77719 0.00079 0.00000 0.01000 0.01167 1.78885 D7 -0.02244 -0.00006 0.00000 0.03485 0.03485 0.01241 D8 2.94002 0.00058 0.00000 0.03414 0.03411 2.97413 D9 -2.98577 -0.00041 0.00000 0.01879 0.01948 -2.96628 D10 -0.02331 0.00024 0.00000 0.01808 0.01875 -0.00456 D11 -0.47807 0.00017 0.00000 -0.07102 -0.07070 -0.54877 D12 -2.63536 -0.00008 0.00000 -0.07699 -0.07606 -2.71142 D13 1.63752 -0.00003 0.00000 -0.07692 -0.07644 1.56108 D14 3.03194 -0.00024 0.00000 -0.06971 -0.06998 2.96196 D15 0.87466 -0.00050 0.00000 -0.07568 -0.07534 0.79932 D16 -1.13565 -0.00044 0.00000 -0.07561 -0.07572 -1.21137 D17 1.22904 0.00052 0.00000 -0.05266 -0.05355 1.17549 D18 -0.92824 0.00026 0.00000 -0.05863 -0.05891 -0.98716 D19 -2.93856 0.00032 0.00000 -0.05857 -0.05929 -2.99785 D20 1.08991 0.00018 0.00000 -0.11728 -0.11749 0.97242 D21 3.03764 -0.00070 0.00000 -0.11924 -0.11942 2.91821 D22 -1.13870 -0.00033 0.00000 -0.12696 -0.12717 -1.26588 D23 -3.09746 0.00099 0.00000 -0.08320 -0.08303 3.10270 D24 -1.14973 0.00012 0.00000 -0.08517 -0.08496 -1.23469 D25 0.95711 0.00048 0.00000 -0.09289 -0.09271 0.86440 D26 -1.02753 0.00034 0.00000 -0.10336 -0.10274 -1.13027 D27 0.92019 -0.00054 0.00000 -0.10532 -0.10467 0.81552 D28 3.02704 -0.00017 0.00000 -0.11305 -0.11242 2.91462 D29 2.95899 0.00002 0.00000 -0.00350 -0.00386 2.95513 D30 -0.00821 -0.00005 0.00000 0.00959 0.00969 0.00148 D31 -0.62873 0.00100 0.00000 0.02600 0.02638 -0.60236 D32 2.68725 0.00094 0.00000 0.03909 0.03993 2.72718 D33 1.21090 -0.00065 0.00000 -0.02381 -0.02452 1.18637 D34 -1.75630 -0.00072 0.00000 -0.01072 -0.01097 -1.76727 D35 2.85923 -0.00100 0.00000 -0.12109 -0.12128 2.73795 D36 -1.40218 -0.00088 0.00000 -0.12707 -0.12700 -1.52918 D37 0.69052 -0.00104 0.00000 -0.10847 -0.10796 0.58256 D38 -0.70972 0.00000 0.00000 -0.08140 -0.08171 -0.79143 D39 1.31206 0.00011 0.00000 -0.08737 -0.08743 1.22463 D40 -2.87843 -0.00004 0.00000 -0.06877 -0.06840 -2.94682 D41 1.10336 -0.00049 0.00000 -0.08880 -0.08770 1.01565 D42 3.12513 -0.00037 0.00000 -0.09477 -0.09342 3.03171 D43 -1.06535 -0.00053 0.00000 -0.07617 -0.07439 -1.13974 D44 -2.93868 0.00054 0.00000 -0.07249 -0.07262 -3.01129 D45 -0.98511 0.00007 0.00000 -0.09962 -0.09857 -1.08369 D46 1.24147 0.00032 0.00000 -0.09629 -0.09527 1.14620 D47 1.22834 0.00005 0.00000 -0.09911 -0.09975 1.12860 D48 -3.10128 -0.00041 0.00000 -0.12624 -0.12570 3.05620 D49 -0.87470 -0.00016 0.00000 -0.12291 -0.12240 -0.99710 D50 -0.84202 0.00020 0.00000 -0.07198 -0.07259 -0.91461 D51 1.11154 -0.00026 0.00000 -0.09911 -0.09855 1.01300 D52 -2.94506 -0.00001 0.00000 -0.09578 -0.09524 -3.04030 D53 -0.14042 0.00018 0.00000 0.12222 0.12298 -0.01744 D54 2.02134 -0.00006 0.00000 0.11813 0.11817 2.13951 D55 -2.24298 0.00023 0.00000 0.12417 0.12460 -2.11838 D56 -2.31053 0.00020 0.00000 0.13464 0.13549 -2.17504 D57 -0.14877 -0.00004 0.00000 0.13055 0.13068 -0.01809 D58 1.87009 0.00025 0.00000 0.13660 0.13710 2.00720 D59 1.92941 0.00044 0.00000 0.14215 0.14268 2.07208 D60 -2.19202 0.00020 0.00000 0.13806 0.13787 -2.05415 D61 -0.17316 0.00049 0.00000 0.14410 0.14430 -0.02886 D62 1.99947 -0.00081 0.00000 -0.05281 -0.05471 1.94477 D63 0.03230 -0.00056 0.00000 -0.01946 -0.01923 0.01307 D64 -2.63637 -0.00048 0.00000 -0.02884 -0.02903 -2.66540 D65 -1.15479 -0.00011 0.00000 0.02243 0.02095 -1.13384 D66 -3.12197 0.00015 0.00000 0.05578 0.05643 -3.06554 D67 0.49255 0.00022 0.00000 0.04641 0.04663 0.53918 D68 -0.00498 0.00024 0.00000 -0.00161 -0.00223 -0.00720 D69 -3.13653 -0.00032 0.00000 -0.06125 -0.06197 3.08468 D70 -0.06325 0.00032 0.00000 0.12502 0.12583 0.06258 D71 -1.92635 0.00166 0.00000 0.11135 0.11144 -1.81491 D72 1.71206 0.00086 0.00000 0.11193 0.11162 1.82368 D73 1.81826 -0.00074 0.00000 0.04520 0.04601 1.86427 D74 -0.04484 0.00060 0.00000 0.03154 0.03163 -0.01321 D75 -2.68961 -0.00020 0.00000 0.03212 0.03180 -2.65781 D76 -1.83195 -0.00075 0.00000 0.06724 0.06851 -1.76344 D77 2.58814 0.00059 0.00000 0.05357 0.05412 2.64226 D78 -0.05663 -0.00021 0.00000 0.05416 0.05429 -0.00234 D79 -1.89740 0.00005 0.00000 -0.05706 -0.05472 -1.95213 D80 1.25659 -0.00008 0.00000 -0.04290 -0.04098 1.21560 D81 0.04349 -0.00049 0.00000 -0.03381 -0.03423 0.00927 D82 -3.08571 -0.00062 0.00000 -0.01965 -0.02049 -3.10619 D83 2.72264 0.00027 0.00000 -0.02830 -0.02803 2.69461 D84 -0.40656 0.00014 0.00000 -0.01414 -0.01429 -0.42085 D85 -0.02297 0.00011 0.00000 0.02095 0.02186 -0.00112 D86 3.10887 0.00021 0.00000 0.00977 0.01095 3.11983 Item Value Threshold Converged? Maximum Force 0.006850 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.475638 0.001800 NO RMS Displacement 0.093829 0.001200 NO Predicted change in Energy=-2.775822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559378 2.199451 2.404370 2 6 0 -2.715746 1.665283 1.127586 3 6 0 -0.694841 0.709361 2.693535 4 6 0 -1.520318 1.701471 3.218646 5 1 0 -3.105741 3.090452 2.740881 6 1 0 -1.293587 2.226093 4.156843 7 1 0 0.233804 0.397371 3.197427 8 1 0 -3.391263 2.134992 0.393965 9 6 0 -1.276432 -0.301471 1.767729 10 1 0 -0.464941 -0.740596 1.123853 11 1 0 -1.675061 -1.139852 2.404457 12 6 0 -2.391921 0.232691 0.886928 13 1 0 -2.135997 0.080951 -0.198840 14 1 0 -3.324140 -0.369321 1.076811 15 6 0 0.957062 1.033094 0.495798 16 6 0 0.184250 2.055700 1.243389 17 6 0 -0.857529 2.499270 0.389492 18 6 0 -0.703671 1.754004 -0.890414 19 8 0 0.398175 0.880643 -0.788111 20 1 0 0.645709 2.649521 2.035391 21 1 0 -1.342454 3.477595 0.399268 22 8 0 1.891640 0.293433 0.764662 23 8 0 -1.287248 1.757505 -1.963161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392825 0.000000 3 C 2.404264 2.729476 0.000000 4 C 1.410913 2.408918 1.393355 0.000000 5 H 1.098014 2.187675 3.388846 2.161271 0.000000 6 H 2.161967 3.393146 2.190946 1.098567 2.456820 7 H 3.417353 3.819907 1.101647 2.185880 4.314357 8 H 2.176675 1.102338 3.819835 3.415728 2.549989 9 C 2.881991 2.519827 1.489008 2.485240 3.974737 10 H 3.830178 3.294600 2.149216 3.386099 4.926005 11 H 3.454411 3.253030 2.112814 2.959723 4.478336 12 C 2.489742 1.488320 2.524109 2.890314 3.480442 13 H 3.382897 2.146071 3.292060 3.832017 4.317344 14 H 2.990964 2.124226 3.269643 3.482730 3.845369 15 C 4.167540 3.779991 2.768327 3.741395 5.077350 16 C 2.982623 2.928449 2.165261 2.632997 3.759951 17 C 2.654414 2.166399 2.922132 3.013284 3.306506 18 C 3.807580 2.851077 3.733101 4.189754 4.554375 19 O 4.547341 3.739259 3.653201 4.517574 5.441918 20 H 3.257498 3.618316 2.448356 2.643967 3.842592 21 H 2.671141 2.387647 3.653244 3.336937 2.956724 22 O 5.112055 4.820964 3.253218 4.432388 6.058265 23 O 4.570444 3.406146 4.809821 5.187349 5.216482 6 7 8 9 10 6 H 0.000000 7 H 2.568585 0.000000 8 H 4.309036 4.901003 0.000000 9 C 3.478037 2.193907 3.506578 0.000000 10 H 4.322838 2.466357 4.167146 1.125133 0.000000 11 H 3.813917 2.575969 4.208566 1.125704 1.806582 12 C 3.984010 3.501422 2.204642 1.518373 2.171791 13 H 4.927805 4.153397 2.479152 2.180021 2.284050 14 H 4.510645 4.212338 2.596607 2.162193 2.883587 15 C 4.460035 2.868108 4.486923 2.896095 2.358500 16 C 3.271277 2.563352 3.675881 2.822194 2.873153 17 C 3.802328 3.673348 2.559790 3.149470 3.345167 18 C 5.103495 4.407919 3.002986 3.408629 3.215167 19 O 5.396746 4.018094 4.162996 3.276281 2.651225 20 H 2.905291 2.567523 4.388184 3.531943 3.682029 21 H 3.960810 4.449951 2.449537 4.019750 4.369004 22 O 5.038625 2.945771 5.606944 3.375905 2.598405 23 O 6.137920 5.549345 3.182046 4.261343 4.055411 11 12 13 14 15 11 H 0.000000 12 C 2.168100 0.000000 13 H 2.912040 1.125795 0.000000 14 H 2.252959 1.125835 1.800476 0.000000 15 C 3.910594 3.465446 3.310001 4.542360 0.000000 16 C 3.875134 3.176017 3.370935 4.268170 1.483864 17 C 4.239298 2.781938 2.798013 3.845177 2.335318 18 C 4.491567 2.885052 2.308449 3.904528 2.280203 19 O 4.309663 3.318167 2.721906 4.346949 1.408552 20 H 4.458870 4.048115 4.396274 5.078581 2.253913 21 H 5.045020 3.445083 3.539016 4.380059 3.357481 22 O 4.179065 4.285736 4.146727 5.266976 1.221811 23 O 5.255584 3.415900 2.577603 4.232464 3.407078 16 17 18 19 20 16 C 0.000000 17 C 1.418167 0.000000 18 C 2.330780 1.489044 0.000000 19 O 2.356590 2.362942 1.409713 0.000000 20 H 1.092170 2.234118 3.344116 3.341013 0.000000 21 H 2.250589 1.091956 2.245459 3.344222 2.704699 22 O 2.499989 3.544630 3.407079 2.233016 2.952668 23 O 3.540648 2.503968 1.221213 2.233894 4.529949 21 22 23 21 H 0.000000 22 O 4.553215 0.000000 23 O 2.922812 4.437325 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330110 -0.680878 -0.639992 2 6 0 -1.386628 -1.377977 0.110913 3 6 0 -1.334788 1.350253 0.175073 4 6 0 -2.310300 0.729394 -0.602325 5 1 0 -2.980441 -1.175014 -1.373840 6 1 0 -2.942841 1.280725 -1.311392 7 1 0 -1.147877 2.434454 0.118518 8 1 0 -1.246529 -2.463626 -0.019045 9 6 0 -0.900951 0.704132 1.444505 10 1 0 0.128231 1.063416 1.723113 11 1 0 -1.599387 1.062370 2.251390 12 6 0 -0.916956 -0.813656 1.405535 13 1 0 0.105572 -1.219189 1.645105 14 1 0 -1.601798 -1.190307 2.215863 15 6 0 1.391304 1.157577 -0.266435 16 6 0 0.270488 0.697368 -1.123074 17 6 0 0.283420 -0.720589 -1.102375 18 6 0 1.430868 -1.122158 -0.242517 19 8 0 2.072807 0.035132 0.243164 20 1 0 -0.107200 1.312175 -1.942952 21 1 0 -0.076315 -1.391727 -1.885020 22 8 0 1.791906 2.246742 0.115744 23 8 0 1.921601 -2.188634 0.093894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234807 0.8941019 0.6806465 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6131648538 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) = -0.490336339366E-01 A.U. after 16 cycles Convg = 0.2946D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009962377 -0.005691108 0.007433338 2 6 0.001145067 0.000233604 0.003408428 3 6 -0.003406529 0.002027355 0.001203092 4 6 -0.008696322 0.005589891 -0.009672975 5 1 -0.001877808 0.000476242 -0.002252062 6 1 0.002224271 -0.001997782 0.000758492 7 1 0.000308844 0.001858852 0.001282183 8 1 -0.000150202 0.000187901 0.000783819 9 6 0.001568842 -0.002024958 -0.000522382 10 1 -0.000813972 -0.001688996 0.000705292 11 1 0.000016055 -0.000657011 -0.000299353 12 6 -0.002765277 -0.001519432 -0.001696051 13 1 -0.001108019 -0.002048078 0.000983052 14 1 -0.000696247 0.000481629 -0.000100717 15 6 0.000805423 -0.003854331 0.000765622 16 6 -0.007484739 0.006004326 -0.004118632 17 6 0.006685907 -0.002813888 0.003607660 18 6 0.001492166 0.003234087 -0.001752958 19 8 -0.000239511 -0.000160431 -0.001208478 20 1 0.000214652 -0.000923423 0.000454482 21 1 0.001790232 0.000906699 0.000509224 22 8 0.000763115 0.002771713 -0.001311019 23 8 0.000261675 -0.000392861 0.001039944 ------------------------------------------------------------------- Cartesian Forces: Max 0.009962377 RMS 0.003179969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012200983 RMS 0.001752628 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.13289 -0.00142 0.00320 0.00717 0.00820 Eigenvalues --- 0.00957 0.01211 0.01451 0.01829 0.02049 Eigenvalues --- 0.02257 0.02644 0.02755 0.02916 0.03090 Eigenvalues --- 0.03371 0.03489 0.03634 0.03711 0.03836 Eigenvalues --- 0.03908 0.04115 0.04146 0.04501 0.05329 Eigenvalues --- 0.05637 0.06432 0.06965 0.07271 0.07530 Eigenvalues --- 0.07930 0.08820 0.10180 0.10491 0.11109 Eigenvalues --- 0.11523 0.12932 0.13023 0.15612 0.19656 Eigenvalues --- 0.27361 0.28547 0.29443 0.30715 0.31721 Eigenvalues --- 0.31950 0.32239 0.32343 0.32410 0.33067 Eigenvalues --- 0.34108 0.36011 0.36746 0.37584 0.38487 Eigenvalues --- 0.40156 0.41104 0.47003 0.48166 0.52630 Eigenvalues --- 0.61810 0.77984 1.01084 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 -0.59518 -0.53780 -0.20585 0.18992 0.16623 R1 D75 D83 D84 D72 1 0.15711 0.14527 -0.13362 -0.13309 0.11809 RFO step: Lambda0=7.137887698D-06 Lambda=-4.30490668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10163330 RMS(Int)= 0.00551556 Iteration 2 RMS(Cart)= 0.00642149 RMS(Int)= 0.00115606 Iteration 3 RMS(Cart)= 0.00002990 RMS(Int)= 0.00115566 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 -0.00213 0.00000 0.00567 0.00579 2.63785 R2 2.66624 -0.01220 0.00000 -0.06747 -0.06659 2.59965 R3 2.07495 0.00063 0.00000 0.00498 0.00498 2.07992 R4 2.08312 -0.00035 0.00000 0.00110 0.00110 2.08422 R5 2.81252 0.00221 0.00000 0.00543 0.00626 2.81878 R6 4.09390 0.00420 0.00000 0.01980 0.01937 4.11327 R7 2.63306 -0.00272 0.00000 -0.00687 -0.00619 2.62687 R8 2.08181 0.00032 0.00000 0.00187 0.00187 2.08368 R9 2.81382 0.00315 0.00000 -0.00018 -0.00117 2.81265 R10 4.09175 0.00216 0.00000 0.08269 0.08251 4.17426 R11 2.07599 0.00015 0.00000 0.00318 0.00318 2.07917 R12 2.12619 -0.00033 0.00000 -0.00185 -0.00185 2.12435 R13 2.12727 0.00031 0.00000 -0.00037 -0.00037 2.12690 R14 2.86931 0.00062 0.00000 0.01653 0.01653 2.88584 R15 2.12744 -0.00092 0.00000 -0.00541 -0.00541 2.12204 R16 2.12752 0.00030 0.00000 0.00208 0.00208 2.12960 R17 2.80410 0.00238 0.00000 0.00941 0.00957 2.81366 R18 2.66178 0.00020 0.00000 0.00555 0.00600 2.66778 R19 2.30889 -0.00138 0.00000 0.00368 0.00368 2.31257 R20 2.67995 -0.00765 0.00000 -0.03498 -0.03589 2.64406 R21 2.06390 -0.00008 0.00000 -0.00203 -0.00203 2.06187 R22 2.81389 0.00000 0.00000 0.00383 0.00346 2.81734 R23 2.06350 0.00002 0.00000 0.00243 0.00243 2.06593 R24 2.66397 -0.00060 0.00000 -0.00124 -0.00112 2.66285 R25 2.30776 -0.00104 0.00000 -0.00109 -0.00109 2.30667 A1 2.06731 0.00105 0.00000 -0.01505 -0.01634 2.05097 A2 2.13683 -0.00351 0.00000 -0.06651 -0.06578 2.07104 A3 2.06688 0.00242 0.00000 0.08275 0.08341 2.15029 A4 2.11233 -0.00065 0.00000 -0.02468 -0.02403 2.08830 A5 2.08628 0.00090 0.00000 0.01104 0.00874 2.09502 A6 1.63923 -0.00294 0.00000 -0.01216 -0.01299 1.62624 A7 2.02180 -0.00066 0.00000 -0.00102 -0.00045 2.02135 A8 1.70606 -0.00042 0.00000 -0.01559 -0.01540 1.69066 A9 1.69999 0.00462 0.00000 0.06846 0.06846 1.76845 A10 2.12783 -0.00097 0.00000 -0.05722 -0.05867 2.06916 A11 2.07864 0.00080 0.00000 0.05016 0.04946 2.12810 A12 1.62101 -0.00286 0.00000 -0.06205 -0.06225 1.55877 A13 2.00577 -0.00007 0.00000 0.02478 0.02597 2.03174 A14 1.71145 -0.00062 0.00000 -0.00489 -0.00629 1.70516 A15 1.73582 0.00428 0.00000 0.02351 0.02245 1.75827 A16 2.06021 0.00112 0.00000 0.00455 0.00374 2.06395 A17 2.06726 0.00256 0.00000 0.07253 0.07307 2.14033 A18 2.14077 -0.00365 0.00000 -0.07415 -0.07403 2.06675 A19 1.91671 0.00177 0.00000 0.00925 0.00953 1.92623 A20 1.86734 0.00040 0.00000 0.02219 0.02499 1.89233 A21 1.99194 -0.00231 0.00000 -0.02186 -0.02686 1.96509 A22 1.86337 -0.00101 0.00000 -0.02069 -0.02155 1.84182 A23 1.91261 0.00048 0.00000 0.00286 0.00474 1.91735 A24 1.90707 0.00073 0.00000 0.00839 0.00973 1.91680 A25 1.98742 -0.00246 0.00000 -0.01969 -0.02331 1.96410 A26 1.91256 0.00211 0.00000 0.02418 0.02673 1.93929 A27 1.88312 -0.00009 0.00000 -0.02634 -0.02655 1.85657 A28 1.92308 -0.00007 0.00000 0.00257 0.00271 1.92579 A29 1.89902 0.00150 0.00000 0.01431 0.01581 1.91483 A30 1.85336 -0.00090 0.00000 0.00597 0.00556 1.85893 A31 1.90411 -0.00028 0.00000 -0.00574 -0.00660 1.89750 A32 2.35281 0.00033 0.00000 0.00853 0.00774 2.36054 A33 2.02479 0.00004 0.00000 0.00100 0.00023 2.02503 A34 1.69145 0.00189 0.00000 -0.01313 -0.01077 1.68068 A35 1.87496 0.00017 0.00000 -0.01323 -0.01578 1.85918 A36 1.59475 -0.00108 0.00000 -0.01831 -0.01803 1.57672 A37 1.87002 0.00030 0.00000 0.00628 0.00503 1.87505 A38 2.11764 -0.00068 0.00000 -0.00514 -0.00569 2.11195 A39 2.18579 -0.00002 0.00000 0.02046 0.02128 2.20706 A40 1.88026 -0.00112 0.00000 -0.01436 -0.01648 1.86378 A41 1.76074 0.00176 0.00000 0.01760 0.01775 1.77848 A42 1.53173 0.00037 0.00000 0.03945 0.04108 1.57281 A43 1.85990 0.00122 0.00000 0.00511 0.00521 1.86511 A44 2.21563 -0.00103 0.00000 -0.02748 -0.02745 2.18818 A45 2.09670 -0.00069 0.00000 0.00014 -0.00097 2.09574 A46 1.90547 0.00040 0.00000 -0.00093 -0.00187 1.90359 A47 2.35215 -0.00010 0.00000 -0.00132 -0.00104 2.35111 A48 2.02531 -0.00030 0.00000 0.00287 0.00315 2.02846 A49 1.88517 -0.00163 0.00000 -0.00359 -0.00367 1.88150 D1 -2.95404 0.00064 0.00000 -0.01694 -0.01756 -2.97160 D2 0.57622 0.00198 0.00000 0.02666 0.02625 0.60247 D3 -1.18294 -0.00182 0.00000 -0.04775 -0.04765 -1.23059 D4 0.01775 0.00061 0.00000 -0.00043 -0.00065 0.01710 D5 -2.73517 0.00194 0.00000 0.04317 0.04316 -2.69201 D6 1.78885 -0.00186 0.00000 -0.03124 -0.03074 1.75811 D7 0.01241 -0.00030 0.00000 0.02375 0.02454 0.03695 D8 2.97413 -0.00051 0.00000 0.03320 0.03473 3.00886 D9 -2.96628 0.00031 0.00000 0.02223 0.02204 -2.94425 D10 -0.00456 0.00011 0.00000 0.03168 0.03223 0.02766 D11 -0.54877 -0.00073 0.00000 -0.12874 -0.13019 -0.67896 D12 -2.71142 -0.00048 0.00000 -0.13650 -0.13710 -2.84851 D13 1.56108 -0.00047 0.00000 -0.14189 -0.14273 1.41835 D14 2.96196 0.00056 0.00000 -0.08200 -0.08277 2.87920 D15 0.79932 0.00082 0.00000 -0.08976 -0.08967 0.70965 D16 -1.21137 0.00082 0.00000 -0.09515 -0.09531 -1.30668 D17 1.17549 -0.00122 0.00000 -0.09993 -0.10157 1.07391 D18 -0.98716 -0.00097 0.00000 -0.10768 -0.10848 -1.09564 D19 -2.99785 -0.00096 0.00000 -0.11308 -0.11412 -3.11196 D20 0.97242 0.00017 0.00000 -0.06553 -0.06648 0.90593 D21 2.91821 0.00187 0.00000 -0.05730 -0.05900 2.85921 D22 -1.26588 0.00136 0.00000 -0.04810 -0.04910 -1.31498 D23 3.10270 -0.00116 0.00000 -0.09584 -0.09573 3.00697 D24 -1.23469 0.00055 0.00000 -0.08761 -0.08825 -1.32295 D25 0.86440 0.00003 0.00000 -0.07841 -0.07835 0.78605 D26 -1.13027 -0.00091 0.00000 -0.08515 -0.08422 -1.21450 D27 0.81552 0.00079 0.00000 -0.07692 -0.07674 0.73878 D28 2.91462 0.00028 0.00000 -0.06772 -0.06684 2.84777 D29 2.95513 -0.00057 0.00000 -0.03290 -0.03139 2.92373 D30 0.00148 -0.00106 0.00000 -0.05929 -0.05693 -0.05545 D31 -0.60236 -0.00124 0.00000 0.02314 0.02425 -0.57810 D32 2.72718 -0.00173 0.00000 -0.00326 -0.00129 2.72590 D33 1.18637 0.00219 0.00000 0.02305 0.02007 1.20644 D34 -1.76727 0.00170 0.00000 -0.00335 -0.00547 -1.77275 D35 2.73795 0.00056 0.00000 -0.13978 -0.14177 2.59617 D36 -1.52918 0.00048 0.00000 -0.14736 -0.14847 -1.67764 D37 0.58256 0.00024 0.00000 -0.13479 -0.13580 0.44676 D38 -0.79143 -0.00030 0.00000 -0.10722 -0.10698 -0.89841 D39 1.22463 -0.00037 0.00000 -0.11480 -0.11368 1.11095 D40 -2.94682 -0.00062 0.00000 -0.10222 -0.10101 -3.04783 D41 1.01565 0.00119 0.00000 -0.09359 -0.09426 0.92140 D42 3.03171 0.00112 0.00000 -0.10117 -0.10095 2.93076 D43 -1.13974 0.00087 0.00000 -0.08859 -0.08828 -1.22802 D44 -3.01129 -0.00122 0.00000 -0.10995 -0.10950 -3.12079 D45 -1.08369 -0.00014 0.00000 -0.11144 -0.11182 -1.19550 D46 1.14620 -0.00056 0.00000 -0.10050 -0.10018 1.04602 D47 1.12860 0.00043 0.00000 -0.03831 -0.03850 1.09010 D48 3.05620 0.00151 0.00000 -0.03981 -0.04082 3.01538 D49 -0.99710 0.00109 0.00000 -0.02887 -0.02918 -1.02628 D50 -0.91461 -0.00038 0.00000 -0.06863 -0.06959 -0.98419 D51 1.01300 0.00070 0.00000 -0.07012 -0.07191 0.94109 D52 -3.04030 0.00028 0.00000 -0.05919 -0.06027 -3.10057 D53 -0.01744 0.00024 0.00000 0.17444 0.17187 0.15443 D54 2.13951 0.00116 0.00000 0.19382 0.19190 2.33141 D55 -2.11838 0.00090 0.00000 0.21068 0.20948 -1.90891 D56 -2.17504 -0.00078 0.00000 0.17593 0.17510 -1.99994 D57 -0.01809 0.00014 0.00000 0.19531 0.19513 0.17704 D58 2.00720 -0.00012 0.00000 0.21217 0.21271 2.21991 D59 2.07208 -0.00025 0.00000 0.19441 0.19281 2.26489 D60 -2.05415 0.00067 0.00000 0.21379 0.21284 -1.84132 D61 -0.02886 0.00041 0.00000 0.23065 0.23042 0.20156 D62 1.94477 0.00087 0.00000 -0.08855 -0.09034 1.85443 D63 0.01307 -0.00010 0.00000 -0.07094 -0.07056 -0.05749 D64 -2.66540 0.00064 0.00000 -0.11939 -0.11925 -2.78464 D65 -1.13384 -0.00076 0.00000 -0.16897 -0.17069 -1.30453 D66 -3.06554 -0.00173 0.00000 -0.15136 -0.15091 3.06673 D67 0.53918 -0.00099 0.00000 -0.19981 -0.19960 0.33958 D68 -0.00720 0.00017 0.00000 0.03899 0.03815 0.03095 D69 3.08468 0.00147 0.00000 0.10283 0.10147 -3.09704 D70 0.06258 -0.00024 0.00000 0.10535 0.10336 0.16594 D71 -1.81491 -0.00229 0.00000 0.08924 0.08802 -1.72689 D72 1.82368 -0.00116 0.00000 0.13329 0.13154 1.95522 D73 1.86427 0.00206 0.00000 0.08797 0.08715 1.95142 D74 -0.01321 0.00002 0.00000 0.07186 0.07180 0.05859 D75 -2.65781 0.00114 0.00000 0.11591 0.11533 -2.54248 D76 -1.76344 0.00107 0.00000 0.12996 0.12976 -1.63368 D77 2.64226 -0.00098 0.00000 0.11384 0.11441 2.75668 D78 -0.00234 0.00014 0.00000 0.15789 0.15794 0.15560 D79 -1.95213 0.00021 0.00000 -0.04360 -0.04163 -1.99375 D80 1.21560 0.00019 0.00000 -0.07560 -0.07407 1.14153 D81 0.00927 0.00009 0.00000 -0.05057 -0.05074 -0.04148 D82 -3.10619 0.00007 0.00000 -0.08257 -0.08319 3.09380 D83 2.69461 -0.00111 0.00000 -0.10061 -0.10071 2.59390 D84 -0.42085 -0.00113 0.00000 -0.13261 -0.13316 -0.55400 D85 -0.00112 -0.00014 0.00000 0.00640 0.00645 0.00533 D86 3.11983 -0.00012 0.00000 0.03163 0.03210 -3.13126 Item Value Threshold Converged? Maximum Force 0.012201 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.503591 0.001800 NO RMS Displacement 0.102831 0.001200 NO Predicted change in Energy=-4.220548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508349 2.226267 2.411340 2 6 0 -2.706595 1.678191 1.142945 3 6 0 -0.744602 0.655967 2.653766 4 6 0 -1.514345 1.681364 3.190778 5 1 0 -3.043816 3.150565 2.676622 6 1 0 -1.203695 2.122064 4.149854 7 1 0 0.177208 0.357751 3.180207 8 1 0 -3.377355 2.184369 0.428593 9 6 0 -1.309071 -0.332999 1.695315 10 1 0 -0.515983 -0.678864 0.977599 11 1 0 -1.615878 -1.250549 2.270412 12 6 0 -2.505036 0.216971 0.921170 13 1 0 -2.402486 -0.015792 -0.172579 14 1 0 -3.449119 -0.290402 1.269404 15 6 0 1.038977 1.128063 0.552922 16 6 0 0.167010 2.106538 1.259437 17 6 0 -0.841287 2.489412 0.368126 18 6 0 -0.648993 1.686446 -0.873234 19 8 0 0.497359 0.880154 -0.726985 20 1 0 0.543508 2.689248 2.101569 21 1 0 -1.293683 3.483147 0.313272 22 8 0 2.075930 0.536093 0.821028 23 8 0 -1.249327 1.583637 -1.931056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395892 0.000000 3 C 2.373903 2.678981 0.000000 4 C 1.375677 2.369619 1.390081 0.000000 5 H 1.100648 2.152619 3.392628 2.182245 0.000000 6 H 2.176100 3.390757 2.144408 1.100248 2.571823 7 H 3.360762 3.769658 1.102636 2.147885 4.292832 8 H 2.165229 1.102920 3.770782 3.369494 2.469498 9 C 2.915614 2.510592 1.488391 2.517182 4.013418 10 H 3.803277 3.222085 2.154895 3.386083 4.892969 11 H 3.592299 3.322403 2.130935 3.074653 4.644762 12 C 2.501577 1.491635 2.508731 2.876984 3.460906 13 H 3.422671 2.166257 3.344856 3.870569 4.307560 14 H 2.919365 2.107770 3.182214 3.364951 3.739625 15 C 4.152504 3.831459 2.795992 3.712664 5.026909 16 C 2.915263 2.907689 2.208925 2.595728 3.661667 17 C 2.650107 2.176648 2.931727 3.012195 3.258437 18 C 3.812747 2.880759 3.675698 4.155124 4.525517 19 O 4.549218 3.794579 3.608629 4.476356 5.411029 20 H 3.102280 3.536152 2.469491 2.537118 3.662294 21 H 2.730760 2.437734 3.711112 3.402228 2.959561 22 O 5.138229 4.927532 3.365814 4.451678 6.040736 23 O 4.566674 3.403241 4.704881 5.129617 5.187114 6 7 8 9 10 6 H 0.000000 7 H 2.441292 0.000000 8 H 4.310042 4.852095 0.000000 9 C 3.473212 2.211575 3.495643 0.000000 10 H 4.287346 2.531119 4.084967 1.124156 0.000000 11 H 3.882874 2.574784 4.277120 1.125506 1.791078 12 C 3.968283 3.509629 2.207765 1.527121 2.182209 13 H 4.968999 4.246826 2.480420 2.187511 2.306831 14 H 4.377090 4.149881 2.614690 2.182434 2.973103 15 C 4.353795 2.870305 4.542601 2.992172 2.421412 16 C 3.198997 2.597637 3.641274 2.884467 2.881731 17 C 3.816772 3.672753 2.555063 3.153769 3.242723 18 C 5.072363 4.344930 3.063762 3.333362 3.006321 19 O 5.312201 3.954940 4.248499 3.256143 2.522500 20 H 2.751343 2.594902 4.292659 3.568063 3.705402 21 H 4.071855 4.488980 2.458010 4.058726 4.285847 22 O 4.934807 3.033592 5.710441 3.602490 2.866818 23 O 6.104871 5.446357 3.233778 4.102149 3.757256 11 12 13 14 15 11 H 0.000000 12 C 2.182812 0.000000 13 H 2.848084 1.122935 0.000000 14 H 2.298841 1.126937 1.802822 0.000000 15 C 3.956744 3.677733 3.698435 4.761134 0.000000 16 C 3.933293 3.290094 3.627294 4.338411 1.488927 17 C 4.266848 2.870175 3.000958 3.916689 2.328694 18 C 4.409458 2.970545 2.542296 4.042218 2.279245 19 O 4.241469 3.488639 3.085318 4.574982 1.411726 20 H 4.495938 4.098673 4.600855 5.050929 2.254128 21 H 5.132454 3.536216 3.702441 4.449693 3.323425 22 O 4.349972 4.593160 4.620394 5.604489 1.223757 23 O 5.081269 3.402906 2.642004 4.312081 3.407936 16 17 18 19 20 16 C 0.000000 17 C 1.399175 0.000000 18 C 2.321771 1.490874 0.000000 19 O 2.357757 2.362404 1.409120 0.000000 20 H 1.091095 2.227649 3.358143 3.357926 0.000000 21 H 2.218987 1.093243 2.247567 3.326491 2.683943 22 O 2.510474 3.539878 3.408672 2.237545 2.936695 23 O 3.529685 2.504628 1.220638 2.235081 4.549582 21 22 23 21 H 0.000000 22 O 4.505246 0.000000 23 O 2.940598 4.441694 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341174 -0.353688 -0.798244 2 6 0 -1.534788 -1.240491 -0.082816 3 6 0 -1.211025 1.381240 0.362878 4 6 0 -2.185773 0.990025 -0.547694 5 1 0 -2.952696 -0.745840 -1.625096 6 1 0 -2.685783 1.766718 -1.145426 7 1 0 -0.936679 2.447904 0.415512 8 1 0 -1.511463 -2.306283 -0.365617 9 6 0 -0.857213 0.547601 1.544050 10 1 0 0.226970 0.683575 1.808217 11 1 0 -1.433843 0.927265 2.432936 12 6 0 -1.156350 -0.934140 1.327116 13 1 0 -0.284899 -1.560678 1.657277 14 1 0 -2.032465 -1.242456 1.965356 15 6 0 1.510017 1.082006 -0.206299 16 6 0 0.345027 0.745860 -1.070421 17 6 0 0.269127 -0.649116 -1.147693 18 6 0 1.339914 -1.190185 -0.262614 19 8 0 2.070978 -0.116930 0.284461 20 1 0 -0.032916 1.457454 -1.806140 21 1 0 -0.058106 -1.217656 -2.022257 22 8 0 2.066021 2.115901 0.139391 23 8 0 1.692415 -2.309556 0.073106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161529 0.8782488 0.6780881 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 470.4084530942 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) = -0.478461808198E-01 A.U. after 16 cycles Convg = 0.4772D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021219826 0.008356699 -0.018110289 2 6 -0.005650170 0.000468157 -0.003690432 3 6 0.005164443 -0.005206806 0.003458589 4 6 0.016145529 -0.009236246 0.016799930 5 1 0.002096575 -0.000208092 0.003213295 6 1 -0.002105406 0.002981646 0.000158101 7 1 0.000991147 -0.002087488 -0.001408904 8 1 0.000402433 -0.000571259 -0.000530656 9 6 -0.002544425 0.003072135 -0.002206548 10 1 0.000507447 0.000395608 -0.000115696 11 1 -0.001061189 0.001434334 0.000750761 12 6 0.002788193 0.001808270 0.003613784 13 1 0.001005105 0.001279731 0.000289281 14 1 0.001059892 -0.001001350 -0.000117680 15 6 0.004371925 -0.002829914 0.000850913 16 6 0.009299748 -0.004063123 0.001361057 17 6 -0.001909649 0.002678628 -0.004442218 18 6 -0.001684941 -0.000205145 -0.000685554 19 8 0.000576323 0.000255962 0.000966699 20 1 0.001120765 0.000235418 0.000014635 21 1 -0.003020586 -0.001270157 0.000706960 22 8 -0.007175283 0.003500908 -0.001096560 23 8 0.000841950 0.000212083 0.000220534 ------------------------------------------------------------------- Cartesian Forces: Max 0.021219826 RMS 0.005280800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023889149 RMS 0.002570103 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.13276 -0.00099 0.00314 0.00723 0.00821 Eigenvalues --- 0.00957 0.01222 0.01448 0.01834 0.02060 Eigenvalues --- 0.02283 0.02640 0.02754 0.02914 0.03096 Eigenvalues --- 0.03398 0.03491 0.03639 0.03738 0.03836 Eigenvalues --- 0.03921 0.04114 0.04144 0.04510 0.05331 Eigenvalues --- 0.05655 0.06432 0.06975 0.07316 0.07833 Eigenvalues --- 0.07931 0.08800 0.10187 0.10487 0.11118 Eigenvalues --- 0.11522 0.12898 0.13048 0.15507 0.19645 Eigenvalues --- 0.27456 0.28790 0.29397 0.30699 0.31728 Eigenvalues --- 0.31943 0.32238 0.32341 0.32407 0.33068 Eigenvalues --- 0.34144 0.36049 0.36835 0.37624 0.38508 Eigenvalues --- 0.40089 0.41275 0.47006 0.48154 0.52663 Eigenvalues --- 0.61802 0.77980 1.01100 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.59563 0.54135 0.20141 -0.18918 -0.16499 R1 D75 D83 D84 D72 1 -0.15904 -0.13926 0.13082 0.12782 -0.11346 RFO step: Lambda0=3.011104612D-04 Lambda=-4.69778203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07374286 RMS(Int)= 0.00295862 Iteration 2 RMS(Cart)= 0.00355190 RMS(Int)= 0.00088273 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00088272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63785 -0.00071 0.00000 0.00557 0.00549 2.64335 R2 2.59965 0.02389 0.00000 0.08610 0.08656 2.68621 R3 2.07992 -0.00042 0.00000 -0.00525 -0.00525 2.07467 R4 2.08422 -0.00016 0.00000 -0.00314 -0.00314 2.08107 R5 2.81878 -0.00191 0.00000 -0.00910 -0.00966 2.80913 R6 4.11327 0.00091 0.00000 -0.08912 -0.08933 4.02393 R7 2.62687 0.00420 0.00000 0.01424 0.01480 2.64167 R8 2.08368 0.00072 0.00000 0.00186 0.00186 2.08555 R9 2.81265 -0.00124 0.00000 0.00235 0.00303 2.81568 R10 4.17426 0.00237 0.00000 -0.03539 -0.03532 4.13894 R11 2.07917 0.00074 0.00000 -0.00306 -0.00306 2.07611 R12 2.12435 0.00031 0.00000 0.00491 0.00491 2.12926 R13 2.12690 -0.00050 0.00000 -0.00100 -0.00100 2.12590 R14 2.88584 -0.00023 0.00000 -0.01660 -0.01688 2.86896 R15 2.12204 -0.00046 0.00000 -0.00109 -0.00109 2.12095 R16 2.12960 -0.00047 0.00000 0.00094 0.00094 2.13054 R17 2.81366 -0.00231 0.00000 -0.00591 -0.00605 2.80762 R18 2.66778 -0.00083 0.00000 -0.00255 -0.00321 2.66456 R19 2.31257 -0.00801 0.00000 -0.01808 -0.01808 2.29449 R20 2.64406 0.00979 0.00000 0.02987 0.02989 2.67395 R21 2.06187 0.00052 0.00000 0.00107 0.00107 2.06294 R22 2.81734 0.00012 0.00000 0.00418 0.00466 2.82200 R23 2.06593 0.00006 0.00000 0.00353 0.00353 2.06946 R24 2.66285 0.00025 0.00000 -0.00428 -0.00456 2.65830 R25 2.30667 -0.00062 0.00000 -0.01058 -0.01058 2.29609 A1 2.05097 -0.00045 0.00000 0.01253 0.01112 2.06209 A2 2.07104 0.00417 0.00000 0.06393 0.06441 2.13545 A3 2.15029 -0.00375 0.00000 -0.07854 -0.07772 2.07257 A4 2.08830 0.00001 0.00000 0.02160 0.02082 2.10912 A5 2.09502 -0.00147 0.00000 -0.05228 -0.05236 2.04265 A6 1.62624 0.00253 0.00000 0.03239 0.03127 1.65751 A7 2.02135 0.00172 0.00000 0.01822 0.01900 2.04035 A8 1.69066 0.00100 0.00000 0.02695 0.02648 1.71714 A9 1.76845 -0.00424 0.00000 -0.02925 -0.02968 1.73877 A10 2.06916 0.00187 0.00000 0.05724 0.05683 2.12599 A11 2.12810 -0.00268 0.00000 -0.02491 -0.02591 2.10219 A12 1.55877 0.00292 0.00000 0.03797 0.03726 1.59602 A13 2.03174 0.00091 0.00000 -0.03047 -0.02945 2.00229 A14 1.70516 0.00096 0.00000 0.03025 0.02747 1.73263 A15 1.75827 -0.00411 0.00000 -0.06808 -0.06737 1.69089 A16 2.06395 -0.00278 0.00000 -0.00490 -0.00554 2.05842 A17 2.14033 -0.00222 0.00000 -0.05714 -0.05679 2.08355 A18 2.06675 0.00499 0.00000 0.06115 0.06155 2.12830 A19 1.92623 -0.00174 0.00000 -0.02141 -0.01929 1.90694 A20 1.89233 -0.00132 0.00000 -0.00301 -0.00335 1.88898 A21 1.96509 0.00411 0.00000 0.03053 0.02759 1.99268 A22 1.84182 0.00128 0.00000 0.00540 0.00487 1.84669 A23 1.91735 -0.00138 0.00000 -0.00461 -0.00409 1.91327 A24 1.91680 -0.00115 0.00000 -0.00862 -0.00730 1.90950 A25 1.96410 0.00341 0.00000 0.00908 0.00530 1.96940 A26 1.93929 -0.00172 0.00000 -0.00176 -0.00179 1.93750 A27 1.85657 0.00003 0.00000 0.00366 0.00600 1.86257 A28 1.92579 -0.00128 0.00000 0.00130 0.00363 1.92943 A29 1.91483 -0.00139 0.00000 -0.01560 -0.01573 1.89910 A30 1.85893 0.00085 0.00000 0.00266 0.00205 1.86098 A31 1.89750 0.00111 0.00000 0.00490 0.00453 1.90204 A32 2.36054 -0.00104 0.00000 -0.00823 -0.00860 2.35194 A33 2.02503 -0.00007 0.00000 0.00262 0.00224 2.02727 A34 1.68068 -0.00021 0.00000 0.02737 0.02666 1.70733 A35 1.85918 -0.00022 0.00000 -0.03978 -0.03966 1.81952 A36 1.57672 0.00005 0.00000 0.00643 0.00711 1.58383 A37 1.87505 -0.00097 0.00000 -0.00330 -0.00220 1.87285 A38 2.11195 0.00001 0.00000 -0.00721 -0.00777 2.10418 A39 2.20706 0.00111 0.00000 0.01344 0.01290 2.21996 A40 1.86378 0.00214 0.00000 0.06429 0.06360 1.92738 A41 1.77848 -0.00059 0.00000 0.03225 0.03199 1.81047 A42 1.57281 -0.00175 0.00000 -0.03065 -0.03033 1.54248 A43 1.86511 -0.00176 0.00000 -0.00858 -0.01012 1.85499 A44 2.18818 0.00188 0.00000 -0.00389 -0.00408 2.18410 A45 2.09574 0.00009 0.00000 -0.02119 -0.02155 2.07418 A46 1.90359 0.00023 0.00000 0.00441 0.00534 1.90894 A47 2.35111 0.00029 0.00000 0.00110 0.00061 2.35173 A48 2.02846 -0.00052 0.00000 -0.00555 -0.00604 2.02243 A49 1.88150 0.00141 0.00000 0.00213 0.00193 1.88343 D1 -2.97160 -0.00011 0.00000 -0.00113 -0.00064 -2.97224 D2 0.60247 -0.00120 0.00000 0.02690 0.02607 0.62855 D3 -1.23059 0.00254 0.00000 0.05251 0.05342 -1.17717 D4 0.01710 -0.00062 0.00000 -0.02283 -0.02310 -0.00600 D5 -2.69201 -0.00171 0.00000 0.00520 0.00361 -2.68840 D6 1.75811 0.00203 0.00000 0.03080 0.03095 1.78907 D7 0.03695 -0.00005 0.00000 0.01596 0.01492 0.05187 D8 3.00886 0.00032 0.00000 0.01595 0.01595 3.02481 D9 -2.94425 -0.00028 0.00000 0.02478 0.02342 -2.92082 D10 0.02766 0.00009 0.00000 0.02476 0.02445 0.05212 D11 -0.67896 -0.00017 0.00000 -0.11656 -0.11493 -0.79389 D12 -2.84851 0.00026 0.00000 -0.12374 -0.12235 -2.97086 D13 1.41835 0.00011 0.00000 -0.12807 -0.12729 1.29106 D14 2.87920 -0.00086 0.00000 -0.09124 -0.09063 2.78857 D15 0.70965 -0.00042 0.00000 -0.09841 -0.09805 0.61160 D16 -1.30668 -0.00057 0.00000 -0.10275 -0.10299 -1.40967 D17 1.07391 -0.00025 0.00000 -0.11232 -0.11078 0.96313 D18 -1.09564 0.00018 0.00000 -0.11949 -0.11820 -1.21384 D19 -3.11196 0.00004 0.00000 -0.12382 -0.12314 3.04808 D20 0.90593 0.00138 0.00000 -0.06799 -0.06904 0.83690 D21 2.85921 -0.00005 0.00000 -0.04182 -0.04105 2.81816 D22 -1.31498 -0.00046 0.00000 -0.06707 -0.06731 -1.38229 D23 3.00697 0.00196 0.00000 -0.03683 -0.03713 2.96984 D24 -1.32295 0.00053 0.00000 -0.01066 -0.00913 -1.33208 D25 0.78605 0.00012 0.00000 -0.03591 -0.03540 0.75066 D26 -1.21450 0.00302 0.00000 -0.01699 -0.01722 -1.23172 D27 0.73878 0.00159 0.00000 0.00918 0.01077 0.74955 D28 2.84777 0.00118 0.00000 -0.01608 -0.01549 2.83228 D29 2.92373 0.00095 0.00000 0.03051 0.03185 2.95558 D30 -0.05545 0.00127 0.00000 0.04193 0.04267 -0.01278 D31 -0.57810 0.00146 0.00000 0.03089 0.03085 -0.54726 D32 2.72590 0.00178 0.00000 0.04232 0.04167 2.76757 D33 1.20644 -0.00188 0.00000 -0.02871 -0.02844 1.17800 D34 -1.77275 -0.00156 0.00000 -0.01728 -0.01762 -1.79036 D35 2.59617 0.00028 0.00000 -0.10907 -0.10802 2.48816 D36 -1.67764 0.00012 0.00000 -0.11592 -0.11436 -1.79201 D37 0.44676 0.00041 0.00000 -0.10909 -0.10786 0.33890 D38 -0.89841 0.00099 0.00000 -0.09165 -0.09203 -0.99044 D39 1.11095 0.00083 0.00000 -0.09849 -0.09837 1.01258 D40 -3.04783 0.00113 0.00000 -0.09166 -0.09187 -3.13970 D41 0.92140 0.00010 0.00000 -0.10448 -0.10461 0.81679 D42 2.93076 -0.00006 0.00000 -0.11133 -0.11096 2.81981 D43 -1.22802 0.00023 0.00000 -0.10450 -0.10446 -1.33247 D44 -3.12079 0.00165 0.00000 -0.01485 -0.01365 -3.13443 D45 -1.19550 0.00049 0.00000 -0.01764 -0.01621 -1.21171 D46 1.04602 0.00165 0.00000 -0.01045 -0.00914 1.03688 D47 1.09010 -0.00073 0.00000 -0.08014 -0.08064 1.00945 D48 3.01538 -0.00189 0.00000 -0.08294 -0.08321 2.93217 D49 -1.02628 -0.00073 0.00000 -0.07575 -0.07614 -1.10242 D50 -0.98419 -0.00090 0.00000 -0.03933 -0.04004 -1.02424 D51 0.94109 -0.00206 0.00000 -0.04212 -0.04261 0.89848 D52 -3.10057 -0.00090 0.00000 -0.03493 -0.03554 -3.13611 D53 0.15443 0.00014 0.00000 0.14933 0.15155 0.30598 D54 2.33141 -0.00056 0.00000 0.15471 0.15594 2.48735 D55 -1.90891 -0.00112 0.00000 0.14937 0.15117 -1.75773 D56 -1.99994 0.00049 0.00000 0.15883 0.16009 -1.83985 D57 0.17704 -0.00021 0.00000 0.16421 0.16448 0.34152 D58 2.21991 -0.00077 0.00000 0.15887 0.15972 2.37963 D59 2.26489 0.00040 0.00000 0.15990 0.16070 2.42559 D60 -1.84132 -0.00030 0.00000 0.16528 0.16509 -1.67623 D61 0.20156 -0.00086 0.00000 0.15994 0.16032 0.36188 D62 1.85443 -0.00006 0.00000 -0.04245 -0.04257 1.81186 D63 -0.05749 0.00047 0.00000 -0.00922 -0.00936 -0.06685 D64 -2.78464 -0.00013 0.00000 -0.01929 -0.01934 -2.80398 D65 -1.30453 0.00016 0.00000 -0.09720 -0.09716 -1.40170 D66 3.06673 0.00069 0.00000 -0.06397 -0.06395 3.00278 D67 0.33958 0.00009 0.00000 -0.07404 -0.07393 0.26565 D68 0.03095 -0.00018 0.00000 0.00992 0.00983 0.04077 D69 -3.09704 -0.00034 0.00000 0.05295 0.05313 -3.04391 D70 0.16594 -0.00031 0.00000 0.05055 0.05133 0.21727 D71 -1.72689 0.00019 0.00000 -0.00917 -0.00858 -1.73547 D72 1.95522 -0.00004 0.00000 0.05957 0.06003 2.01525 D73 1.95142 -0.00099 0.00000 0.06441 0.06485 2.01627 D74 0.05859 -0.00049 0.00000 0.00469 0.00494 0.06353 D75 -2.54248 -0.00072 0.00000 0.07343 0.07355 -2.46893 D76 -1.63368 -0.00073 0.00000 0.06851 0.06897 -1.56471 D77 2.75668 -0.00023 0.00000 0.00879 0.00906 2.76574 D78 0.15560 -0.00046 0.00000 0.07753 0.07767 0.23327 D79 -1.99375 -0.00114 0.00000 -0.08004 -0.07983 -2.07358 D80 1.14153 -0.00103 0.00000 -0.08968 -0.08954 1.05199 D81 -0.04148 0.00036 0.00000 0.00104 0.00070 -0.04078 D82 3.09380 0.00047 0.00000 -0.00860 -0.00901 3.08479 D83 2.59390 0.00128 0.00000 -0.05719 -0.05657 2.53733 D84 -0.55400 0.00139 0.00000 -0.06683 -0.06628 -0.62028 D85 0.00533 0.00002 0.00000 -0.00649 -0.00618 -0.00085 D86 -3.13126 -0.00007 0.00000 0.00113 0.00147 -3.12980 Item Value Threshold Converged? Maximum Force 0.023889 0.000450 NO RMS Force 0.002570 0.000300 NO Maximum Displacement 0.374650 0.001800 NO RMS Displacement 0.073463 0.001200 NO Predicted change in Energy=-2.679543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544756 2.237278 2.406854 2 6 0 -2.728874 1.725874 1.117977 3 6 0 -0.736719 0.654870 2.659387 4 6 0 -1.531890 1.658973 3.219426 5 1 0 -3.033976 3.158751 2.748714 6 1 0 -1.294552 2.114473 4.190599 7 1 0 0.172129 0.283567 3.163483 8 1 0 -3.385186 2.236845 0.396222 9 6 0 -1.295012 -0.262164 1.626213 10 1 0 -0.502359 -0.480607 0.855787 11 1 0 -1.524674 -1.247759 2.117565 12 6 0 -2.543231 0.261882 0.939029 13 1 0 -2.538792 -0.013155 -0.149101 14 1 0 -3.445690 -0.237509 1.394310 15 6 0 1.084313 1.127837 0.573601 16 6 0 0.184881 2.079988 1.274895 17 6 0 -0.855643 2.415518 0.376604 18 6 0 -0.633681 1.590516 -0.848210 19 8 0 0.539766 0.830494 -0.692585 20 1 0 0.552469 2.677029 2.111642 21 1 0 -1.299616 3.410880 0.269790 22 8 0 2.163314 0.629781 0.822509 23 8 0 -1.231848 1.434280 -1.894206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398799 0.000000 3 C 2.415944 2.737092 0.000000 4 C 1.421481 2.419367 1.397914 0.000000 5 H 1.097870 2.192152 3.399234 2.174205 0.000000 6 H 2.181705 3.413107 2.187746 1.098630 2.489005 7 H 3.430880 3.831470 1.103623 2.190559 4.326410 8 H 2.179211 1.101256 3.826086 3.426240 2.550976 9 C 2.901460 2.503310 1.489996 2.507031 3.998332 10 H 3.736856 3.145580 2.144109 3.350302 4.820497 11 H 3.642765 3.360323 2.129423 3.108575 4.700391 12 C 2.461036 1.486526 2.525381 2.859175 3.450745 13 H 3.405493 2.160055 3.403134 3.893178 4.324757 14 H 2.821612 2.108330 3.120141 3.254277 3.679470 15 C 4.214478 3.897998 2.808978 3.758592 5.080948 16 C 2.959222 2.939386 2.190234 2.627881 3.700934 17 C 2.647034 2.129374 2.885329 3.018494 3.305214 18 C 3.829615 2.876463 3.631705 4.166188 4.599852 19 O 4.593456 3.842375 3.591096 4.503550 5.480416 20 H 3.142186 3.557988 2.459910 2.570637 3.674303 21 H 2.737656 2.366737 3.690883 3.438529 3.035892 22 O 5.221123 5.022173 3.432921 4.523161 6.092436 23 O 4.568112 3.376293 4.646271 5.127352 5.270500 6 7 8 9 10 6 H 0.000000 7 H 2.560925 0.000000 8 H 4.333938 4.911977 0.000000 9 C 3.496352 2.193975 3.482348 0.000000 10 H 4.299184 2.522768 3.988288 1.126753 0.000000 11 H 3.956644 2.513573 4.308943 1.124976 1.796033 12 C 3.945123 3.510248 2.214499 1.518188 2.173334 13 H 4.990784 4.290728 2.465007 2.181910 2.318485 14 H 4.240099 4.060801 2.668757 2.163285 3.002050 15 C 4.440172 2.872693 4.608447 2.949794 2.276895 16 C 3.269747 2.606540 3.679953 2.792701 2.684138 17 C 3.850952 3.656258 2.535921 2.987398 2.956682 18 C 5.108902 4.295477 3.088225 3.161099 2.685219 19 O 5.372040 3.911975 4.309127 3.152322 2.280891 20 H 2.837256 2.641909 4.317587 3.505379 3.558159 21 H 4.129581 4.507724 2.396653 3.915502 4.015307 22 O 5.050266 3.092708 5.792256 3.660809 2.887885 23 O 6.123026 5.373594 3.244539 3.908357 3.429491 11 12 13 14 15 11 H 0.000000 12 C 2.169198 0.000000 13 H 2.773167 1.122360 0.000000 14 H 2.287795 1.127433 1.804138 0.000000 15 C 3.851506 3.747331 3.866659 4.801943 0.000000 16 C 3.834915 3.295589 3.718522 4.308839 1.485726 17 C 4.110736 2.793281 3.001301 3.844817 2.336741 18 C 4.200654 2.933576 2.586496 4.034595 2.277526 19 O 4.059309 3.534169 3.237999 4.623810 1.410026 20 H 4.440554 4.097720 4.680164 4.999436 2.246869 21 H 5.016756 3.451180 3.665385 4.379602 3.314771 22 O 4.336310 4.722339 4.844295 5.704390 1.214190 23 O 4.834603 3.334885 2.616976 4.302361 3.398320 16 17 18 19 20 16 C 0.000000 17 C 1.414991 0.000000 18 C 2.327488 1.493340 0.000000 19 O 2.357574 2.366988 1.406709 0.000000 20 H 1.091661 2.249783 3.368707 3.357610 0.000000 21 H 2.232766 1.095111 2.237659 3.311780 2.713149 22 O 2.494383 3.535787 3.396689 2.229732 2.906529 23 O 3.530901 2.502186 1.215040 2.224200 4.557963 21 22 23 21 H 0.000000 22 O 4.475701 0.000000 23 O 2.931624 4.422091 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400503 -0.173782 -0.786105 2 6 0 -1.628651 -1.172632 -0.183459 3 6 0 -1.103597 1.433599 0.467350 4 6 0 -2.150060 1.177657 -0.423477 5 1 0 -3.068188 -0.378146 -1.633305 6 1 0 -2.664912 1.984633 -0.962647 7 1 0 -0.740448 2.457931 0.659317 8 1 0 -1.671528 -2.212922 -0.542242 9 6 0 -0.744699 0.438349 1.516520 10 1 0 0.374588 0.420818 1.644825 11 1 0 -1.160153 0.796890 2.498567 12 6 0 -1.248093 -0.966752 1.238704 13 1 0 -0.491877 -1.728271 1.567212 14 1 0 -2.176297 -1.148327 1.852358 15 6 0 1.597233 1.015530 -0.181567 16 6 0 0.383597 0.803357 -1.011898 17 6 0 0.190774 -0.593763 -1.126241 18 6 0 1.245446 -1.232346 -0.283660 19 8 0 2.070142 -0.234723 0.267208 20 1 0 0.042921 1.575427 -1.704410 21 1 0 -0.148931 -1.111326 -2.029566 22 8 0 2.267626 1.981458 0.121443 23 8 0 1.519251 -2.375734 0.022959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402170 0.8764992 0.6705966 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 470.9945205577 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) = -0.457163320766E-01 A.U. after 16 cycles Convg = 0.2795D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019636912 -0.009149148 0.012771225 2 6 0.003312270 0.002698842 0.007873839 3 6 -0.005118615 0.006512059 0.000552055 4 6 -0.014496894 0.004415669 -0.018368272 5 1 -0.001316201 -0.000196026 -0.001487792 6 1 0.000957893 -0.001107302 -0.000549245 7 1 -0.001073194 0.002799062 0.000835702 8 1 -0.000006066 -0.000106887 0.000107560 9 6 0.001624475 -0.004088459 0.000348493 10 1 -0.002581059 -0.003719451 0.001121805 11 1 -0.001056216 0.000236344 0.000675538 12 6 -0.002039524 -0.003760298 -0.000317049 13 1 0.001524858 0.000590950 -0.000303551 14 1 -0.000291479 -0.000728116 -0.000972626 15 6 -0.007089225 0.010715056 -0.003325000 16 6 -0.005195335 -0.002979141 0.001119374 17 6 0.004848501 0.004229729 -0.000689783 18 6 0.001756996 0.001169903 0.009435928 19 8 0.002192662 -0.000362902 -0.001346656 20 1 0.000150782 0.001398110 -0.001655892 21 1 -0.000543646 -0.000296841 0.001212666 22 8 0.010943017 -0.007910195 0.004112309 23 8 -0.006140911 -0.000360957 -0.011150630 ------------------------------------------------------------------- Cartesian Forces: Max 0.019636912 RMS 0.005586872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023890852 RMS 0.002980755 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.13240 -0.00493 0.00357 0.00580 0.00817 Eigenvalues --- 0.00973 0.01202 0.01457 0.01808 0.02048 Eigenvalues --- 0.02305 0.02583 0.02737 0.02918 0.03070 Eigenvalues --- 0.03364 0.03504 0.03691 0.03771 0.03848 Eigenvalues --- 0.03950 0.04109 0.04242 0.04513 0.05347 Eigenvalues --- 0.05617 0.06429 0.06974 0.07329 0.07911 Eigenvalues --- 0.08117 0.08767 0.10200 0.10477 0.11138 Eigenvalues --- 0.11542 0.12837 0.13045 0.15424 0.20039 Eigenvalues --- 0.27518 0.29245 0.29607 0.30660 0.31759 Eigenvalues --- 0.31945 0.32239 0.32341 0.32425 0.33064 Eigenvalues --- 0.34270 0.36006 0.37076 0.37737 0.38514 Eigenvalues --- 0.39993 0.41938 0.47006 0.48131 0.52893 Eigenvalues --- 0.61934 0.78246 1.01090 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.59997 0.53084 0.21557 -0.19343 -0.16095 R1 D75 D83 D84 D72 1 -0.15580 -0.14266 0.13371 0.12954 -0.11504 RFO step: Lambda0=5.650631218D-05 Lambda=-5.55674642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08774632 RMS(Int)= 0.00318748 Iteration 2 RMS(Cart)= 0.00420789 RMS(Int)= 0.00066090 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00066087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64335 -0.00364 0.00000 -0.00053 -0.00007 2.64327 R2 2.68621 -0.02389 0.00000 -0.02862 -0.02780 2.65841 R3 2.07467 -0.00004 0.00000 0.00154 0.00154 2.07622 R4 2.08107 -0.00012 0.00000 0.00187 0.00187 2.08294 R5 2.80913 0.00400 0.00000 0.00421 0.00406 2.81319 R6 4.02393 0.00100 0.00000 0.00007 0.00009 4.02402 R7 2.64167 -0.00699 0.00000 -0.00452 -0.00419 2.63748 R8 2.08555 -0.00144 0.00000 -0.00274 -0.00274 2.08281 R9 2.81568 0.00237 0.00000 -0.00167 -0.00165 2.81404 R10 4.13894 0.00225 0.00000 0.04033 0.03997 4.17891 R11 2.07611 -0.00074 0.00000 0.00059 0.00059 2.07670 R12 2.12926 -0.00186 0.00000 -0.00248 -0.00248 2.12678 R13 2.12590 0.00030 0.00000 0.00096 0.00096 2.12686 R14 2.86896 -0.00214 0.00000 0.00590 0.00564 2.87460 R15 2.12095 0.00016 0.00000 0.00051 0.00051 2.12147 R16 2.13054 0.00016 0.00000 -0.00075 -0.00075 2.12979 R17 2.80762 0.00051 0.00000 -0.00198 -0.00212 2.80549 R18 2.66456 0.00239 0.00000 0.00233 0.00216 2.66673 R19 2.29449 0.01381 0.00000 0.00750 0.00750 2.30199 R20 2.67395 -0.00413 0.00000 -0.00365 -0.00420 2.66974 R21 2.06294 -0.00045 0.00000 -0.00090 -0.00090 2.06205 R22 2.82200 0.00032 0.00000 -0.00171 -0.00152 2.82048 R23 2.06946 -0.00017 0.00000 -0.00196 -0.00196 2.06750 R24 2.65830 0.00305 0.00000 0.00089 0.00094 2.65923 R25 2.29609 0.01267 0.00000 0.00244 0.00244 2.29853 A1 2.06209 0.00094 0.00000 -0.00083 -0.00155 2.06054 A2 2.13545 -0.00252 0.00000 -0.02412 -0.02377 2.11168 A3 2.07257 0.00166 0.00000 0.02391 0.02420 2.09678 A4 2.10912 0.00070 0.00000 -0.00837 -0.00827 2.10085 A5 2.04265 -0.00024 0.00000 0.02222 0.02183 2.06449 A6 1.65751 -0.00261 0.00000 -0.01838 -0.01916 1.63835 A7 2.04035 -0.00095 0.00000 -0.01293 -0.01246 2.02789 A8 1.71714 -0.00209 0.00000 -0.01129 -0.01076 1.70638 A9 1.73877 0.00602 0.00000 0.02898 0.02852 1.76730 A10 2.12599 -0.00090 0.00000 -0.01538 -0.01498 2.11100 A11 2.10219 0.00123 0.00000 -0.00344 -0.00432 2.09788 A12 1.59602 -0.00398 0.00000 0.00196 0.00166 1.59768 A13 2.00229 -0.00067 0.00000 0.01792 0.01843 2.02071 A14 1.73263 -0.00095 0.00000 -0.02334 -0.02288 1.70974 A15 1.69089 0.00629 0.00000 0.02355 0.02303 1.71392 A16 2.05842 0.00413 0.00000 0.00302 0.00216 2.06057 A17 2.08355 -0.00072 0.00000 0.01522 0.01562 2.09916 A18 2.12830 -0.00337 0.00000 -0.01839 -0.01795 2.11035 A19 1.90694 0.00269 0.00000 0.00557 0.00657 1.91351 A20 1.88898 0.00186 0.00000 -0.00678 -0.00636 1.88262 A21 1.99268 -0.00486 0.00000 -0.00260 -0.00502 1.98766 A22 1.84669 -0.00146 0.00000 0.00597 0.00564 1.85233 A23 1.91327 0.00102 0.00000 0.00425 0.00462 1.91789 A24 1.90950 0.00100 0.00000 -0.00589 -0.00488 1.90461 A25 1.96940 -0.00191 0.00000 0.00962 0.00693 1.97633 A26 1.93750 0.00159 0.00000 -0.00257 -0.00193 1.93557 A27 1.86257 -0.00016 0.00000 -0.00243 -0.00143 1.86114 A28 1.92943 0.00019 0.00000 -0.00572 -0.00476 1.92467 A29 1.89910 0.00052 0.00000 0.00103 0.00166 1.90076 A30 1.86098 -0.00017 0.00000 -0.00025 -0.00066 1.86032 A31 1.90204 -0.00104 0.00000 0.00054 -0.00020 1.90183 A32 2.35194 0.00055 0.00000 0.00464 0.00441 2.35635 A33 2.02727 0.00055 0.00000 -0.00213 -0.00235 2.02492 A34 1.70733 0.00240 0.00000 -0.00281 -0.00207 1.70526 A35 1.81952 -0.00063 0.00000 0.03171 0.02933 1.84884 A36 1.58383 -0.00021 0.00000 -0.04672 -0.04547 1.53836 A37 1.87285 0.00110 0.00000 0.00008 0.00046 1.87330 A38 2.10418 -0.00026 0.00000 0.01346 0.01283 2.11701 A39 2.21996 -0.00144 0.00000 -0.00340 -0.00328 2.21669 A40 1.92738 -0.00302 0.00000 -0.02331 -0.02606 1.90132 A41 1.81047 0.00156 0.00000 -0.04921 -0.04825 1.76222 A42 1.54248 0.00055 0.00000 0.02712 0.02835 1.57083 A43 1.85499 0.00174 0.00000 0.00474 0.00394 1.85893 A44 2.18410 -0.00057 0.00000 0.00379 0.00394 2.18804 A45 2.07418 -0.00068 0.00000 0.01668 0.01652 2.09070 A46 1.90894 -0.00156 0.00000 -0.00305 -0.00288 1.90605 A47 2.35173 0.00000 0.00000 -0.00058 -0.00066 2.35106 A48 2.02243 0.00157 0.00000 0.00367 0.00358 2.02600 A49 1.88343 -0.00031 0.00000 0.00107 0.00081 1.88424 D1 -2.97224 0.00008 0.00000 -0.01795 -0.01765 -2.98989 D2 0.62855 0.00152 0.00000 -0.01707 -0.01727 0.61127 D3 -1.17717 -0.00389 0.00000 -0.04485 -0.04395 -1.22113 D4 -0.00600 0.00078 0.00000 -0.02235 -0.02229 -0.02829 D5 -2.68840 0.00221 0.00000 -0.02146 -0.02192 -2.71032 D6 1.78907 -0.00320 0.00000 -0.04925 -0.04860 1.74047 D7 0.05187 -0.00028 0.00000 -0.00734 -0.00755 0.04432 D8 3.02481 -0.00039 0.00000 -0.01016 -0.01050 3.01431 D9 -2.92082 -0.00053 0.00000 0.00173 0.00195 -2.91887 D10 0.05212 -0.00064 0.00000 -0.00109 -0.00100 0.05112 D11 -0.79389 0.00023 0.00000 0.09116 0.09151 -0.70238 D12 -2.97086 0.00019 0.00000 0.09344 0.09407 -2.87679 D13 1.29106 -0.00034 0.00000 0.09646 0.09667 1.38773 D14 2.78857 0.00117 0.00000 0.09127 0.09124 2.87980 D15 0.61160 0.00113 0.00000 0.09355 0.09379 0.70539 D16 -1.40967 0.00061 0.00000 0.09657 0.09640 -1.31327 D17 0.96313 0.00048 0.00000 0.09189 0.09164 1.05478 D18 -1.21384 0.00044 0.00000 0.09417 0.09420 -1.11963 D19 3.04808 -0.00009 0.00000 0.09719 0.09681 -3.13830 D20 0.83690 -0.00076 0.00000 0.10902 0.10819 0.94508 D21 2.81816 0.00075 0.00000 0.07926 0.07943 2.89759 D22 -1.38229 0.00036 0.00000 0.09853 0.09809 -1.28420 D23 2.96984 -0.00105 0.00000 0.09399 0.09366 3.06350 D24 -1.33208 0.00047 0.00000 0.06423 0.06490 -1.26717 D25 0.75066 0.00007 0.00000 0.08350 0.08356 0.83422 D26 -1.23172 -0.00103 0.00000 0.08497 0.08500 -1.14672 D27 0.74955 0.00048 0.00000 0.05520 0.05624 0.80579 D28 2.83228 0.00009 0.00000 0.07447 0.07490 2.90718 D29 2.95558 -0.00102 0.00000 -0.04088 -0.04092 2.91466 D30 -0.01278 -0.00120 0.00000 -0.04149 -0.04140 -0.05418 D31 -0.54726 -0.00230 0.00000 -0.04026 -0.04005 -0.58731 D32 2.76757 -0.00248 0.00000 -0.04087 -0.04054 2.72703 D33 1.17800 0.00279 0.00000 -0.01203 -0.01277 1.16523 D34 -1.79036 0.00261 0.00000 -0.01264 -0.01325 -1.80361 D35 2.48816 0.00042 0.00000 0.11675 0.11642 2.60458 D36 -1.79201 0.00109 0.00000 0.12309 0.12309 -1.66891 D37 0.33890 0.00049 0.00000 0.10879 0.10894 0.44783 D38 -0.99044 -0.00087 0.00000 0.11109 0.11093 -0.87951 D39 1.01258 -0.00019 0.00000 0.11743 0.11760 1.13018 D40 -3.13970 -0.00079 0.00000 0.10314 0.10345 -3.03625 D41 0.81679 0.00108 0.00000 0.10087 0.10144 0.91822 D42 2.81981 0.00175 0.00000 0.10721 0.10811 2.92792 D43 -1.33247 0.00115 0.00000 0.09292 0.09395 -1.23852 D44 -3.13443 -0.00099 0.00000 0.08001 0.08067 -3.05376 D45 -1.21171 0.00080 0.00000 0.08679 0.08766 -1.12406 D46 1.03688 -0.00093 0.00000 0.07449 0.07481 1.11169 D47 1.00945 0.00089 0.00000 0.09846 0.09850 1.10795 D48 2.93217 0.00268 0.00000 0.10524 0.10548 3.03765 D49 -1.10242 0.00096 0.00000 0.09294 0.09263 -1.00979 D50 -1.02424 0.00027 0.00000 0.07923 0.07910 -0.94514 D51 0.89848 0.00206 0.00000 0.08601 0.08608 0.98456 D52 -3.13611 0.00033 0.00000 0.07371 0.07323 -3.06288 D53 0.30598 -0.00143 0.00000 -0.13146 -0.13107 0.17490 D54 2.48735 -0.00062 0.00000 -0.13206 -0.13213 2.35522 D55 -1.75773 -0.00042 0.00000 -0.13501 -0.13466 -1.89239 D56 -1.83985 -0.00225 0.00000 -0.14014 -0.13962 -1.97947 D57 0.34152 -0.00144 0.00000 -0.14074 -0.14067 0.20085 D58 2.37963 -0.00123 0.00000 -0.14369 -0.14321 2.23642 D59 2.42559 -0.00163 0.00000 -0.14638 -0.14622 2.27937 D60 -1.67623 -0.00082 0.00000 -0.14698 -0.14728 -1.82350 D61 0.36188 -0.00061 0.00000 -0.14993 -0.14981 0.21207 D62 1.81186 -0.00011 0.00000 0.08242 0.08056 1.89242 D63 -0.06685 -0.00059 0.00000 0.04935 0.04965 -0.01720 D64 -2.80398 0.00105 0.00000 0.02832 0.02796 -2.77602 D65 -1.40170 0.00105 0.00000 0.13889 0.13747 -1.26422 D66 3.00278 0.00057 0.00000 0.10581 0.10656 3.10935 D67 0.26565 0.00221 0.00000 0.08479 0.08487 0.35052 D68 0.04077 -0.00018 0.00000 -0.03988 -0.04049 0.00028 D69 -3.04391 -0.00112 0.00000 -0.08482 -0.08556 -3.12947 D70 0.21727 -0.00035 0.00000 -0.11217 -0.11193 0.10534 D71 -1.73547 -0.00167 0.00000 -0.04653 -0.04675 -1.78221 D72 2.01525 -0.00236 0.00000 -0.09264 -0.09308 1.92217 D73 2.01627 0.00242 0.00000 -0.10322 -0.10278 1.91349 D74 0.06353 0.00110 0.00000 -0.03758 -0.03760 0.02594 D75 -2.46893 0.00041 0.00000 -0.08369 -0.08393 -2.55286 D76 -1.56471 0.00106 0.00000 -0.07518 -0.07453 -1.63924 D77 2.76574 -0.00026 0.00000 -0.00954 -0.00934 2.75639 D78 0.23327 -0.00095 0.00000 -0.05566 -0.05568 0.17759 D79 -2.07358 0.00081 0.00000 0.06070 0.06214 -2.01144 D80 1.05199 0.00171 0.00000 0.06382 0.06502 1.11701 D81 -0.04078 -0.00115 0.00000 0.01446 0.01408 -0.02670 D82 3.08479 -0.00025 0.00000 0.01758 0.01696 3.10175 D83 2.53733 -0.00054 0.00000 0.05211 0.05241 2.58975 D84 -0.62028 0.00036 0.00000 0.05523 0.05529 -0.56499 D85 -0.00085 0.00075 0.00000 0.01623 0.01686 0.01600 D86 -3.12980 0.00005 0.00000 0.01380 0.01461 -3.11519 Item Value Threshold Converged? Maximum Force 0.023891 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.376978 0.001800 NO RMS Displacement 0.087848 0.001200 NO Predicted change in Energy=-4.533446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538101 2.223318 2.384653 2 6 0 -2.692394 1.684611 1.103045 3 6 0 -0.728790 0.672334 2.693062 4 6 0 -1.541092 1.680048 3.215216 5 1 0 -3.054362 3.148580 2.675300 6 1 0 -1.307086 2.150521 4.180397 7 1 0 0.192611 0.361202 3.211721 8 1 0 -3.358926 2.169529 0.371241 9 6 0 -1.282162 -0.303993 1.714259 10 1 0 -0.468537 -0.638038 1.012083 11 1 0 -1.599944 -1.221347 2.283636 12 6 0 -2.466680 0.224625 0.919620 13 1 0 -2.350045 -0.029084 -0.167730 14 1 0 -3.403398 -0.293480 1.272231 15 6 0 1.017939 1.090664 0.513966 16 6 0 0.189765 2.076689 1.252833 17 6 0 -0.851842 2.482774 0.389086 18 6 0 -0.679080 1.710185 -0.876190 19 8 0 0.462313 0.894220 -0.768255 20 1 0 0.591347 2.630282 2.103102 21 1 0 -1.296598 3.481931 0.359426 22 8 0 2.029468 0.458303 0.760634 23 8 0 -1.294030 1.633768 -1.922831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398760 0.000000 3 C 2.402971 2.721874 0.000000 4 C 1.406771 2.405574 1.395695 0.000000 5 H 1.098687 2.178580 3.397115 2.176714 0.000000 6 H 2.178392 3.406794 2.175230 1.098944 2.512850 7 H 3.407096 3.810666 1.102175 2.178323 4.312778 8 H 2.174966 1.102247 3.814454 3.410617 2.521902 9 C 2.900708 2.513341 1.489124 2.501267 3.998069 10 H 3.788720 3.216910 2.147207 3.373083 4.877628 11 H 3.571562 3.321420 2.124281 3.047852 4.622228 12 C 2.479152 1.488674 2.523054 2.871364 3.460823 13 H 3.409301 2.160746 3.362229 3.875547 4.321624 14 H 2.884527 2.108789 3.178850 3.337393 3.733391 15 C 4.174661 3.803467 2.823920 3.767329 5.048764 16 C 2.956986 2.912559 2.211383 2.646532 3.700908 17 C 2.625466 2.129421 2.932770 3.017689 3.243635 18 C 3.788451 2.823377 3.717414 4.181336 4.508217 19 O 4.550803 3.752154 3.667244 4.527604 5.413614 20 H 3.168333 3.560528 2.434004 2.585931 3.726558 21 H 2.688304 2.394071 3.696227 3.385571 2.926454 22 O 5.159011 4.890507 3.374622 4.501836 6.062084 23 O 4.522134 3.333757 4.748718 5.144192 5.151333 6 7 8 9 10 6 H 0.000000 7 H 2.527664 0.000000 8 H 4.326671 4.894056 0.000000 9 C 3.479525 2.204502 3.497851 0.000000 10 H 4.303189 2.504796 4.080130 1.125443 0.000000 11 H 3.879815 2.564967 4.271921 1.125484 1.799216 12 C 3.960606 3.513432 2.208954 1.521174 2.178374 13 H 4.974399 4.247129 2.478353 2.181245 2.302793 14 H 4.338790 4.137814 2.623009 2.166828 2.966446 15 C 4.468977 2.913960 4.510130 2.945545 2.333698 16 C 3.288866 2.603871 3.657736 2.836746 2.803759 17 C 3.832973 3.682285 2.526641 3.115659 3.205389 18 C 5.114426 4.392108 2.991430 3.336322 3.020606 19 O 5.403538 4.024557 4.186494 3.262175 2.526639 20 H 2.854711 2.556708 4.337775 3.503028 3.604940 21 H 4.046305 4.482441 2.444532 4.021069 4.252739 22 O 5.068626 3.064523 5.666985 3.529503 2.739566 23 O 6.125079 5.494829 3.132667 4.121102 3.802140 11 12 13 14 15 11 H 0.000000 12 C 2.168549 0.000000 13 H 2.827249 1.122631 0.000000 14 H 2.266346 1.127035 1.803591 0.000000 15 C 3.915411 3.613468 3.614120 4.694576 0.000000 16 C 3.891356 3.255437 3.592063 4.304520 1.484602 17 C 4.227232 2.826377 2.977262 3.872721 2.334448 18 C 4.407536 2.937233 2.513782 4.006531 2.279521 19 O 4.247655 3.446198 3.020344 4.529672 1.411171 20 H 4.435020 4.066859 4.569540 5.019633 2.253388 21 H 5.090719 3.506130 3.703359 4.418772 3.331534 22 O 4.279415 4.505023 4.503281 5.508443 1.218161 23 O 5.093097 3.382355 2.638300 4.286273 3.402667 16 17 18 19 20 16 C 0.000000 17 C 1.412767 0.000000 18 C 2.328510 1.492536 0.000000 19 O 2.357395 2.364306 1.407205 0.000000 20 H 1.091187 2.245529 3.367008 3.357864 0.000000 21 H 2.232074 1.094075 2.246588 3.325910 2.707405 22 O 2.499188 3.540972 3.403327 2.232376 2.930513 23 O 3.533082 2.502259 1.216331 2.228164 4.555856 21 22 23 21 H 0.000000 22 O 4.512871 0.000000 23 O 2.936734 4.430389 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340007 -0.471622 -0.743604 2 6 0 -1.462221 -1.289633 -0.024659 3 6 0 -1.262291 1.405370 0.300281 4 6 0 -2.253916 0.919558 -0.553317 5 1 0 -2.957014 -0.880147 -1.555713 6 1 0 -2.839998 1.602331 -1.184195 7 1 0 -1.010096 2.478049 0.323670 8 1 0 -1.396504 -2.367263 -0.246789 9 6 0 -0.849360 0.616844 1.494101 10 1 0 0.235519 0.813107 1.720242 11 1 0 -1.427945 1.001990 2.379322 12 6 0 -1.086743 -0.879355 1.356225 13 1 0 -0.188535 -1.450295 1.713367 14 1 0 -1.943690 -1.176312 2.025302 15 6 0 1.494958 1.093981 -0.224255 16 6 0 0.333637 0.745575 -1.080986 17 6 0 0.250553 -0.664077 -1.124441 18 6 0 1.349501 -1.180664 -0.256620 19 8 0 2.083624 -0.095159 0.256184 20 1 0 -0.060202 1.449685 -1.815704 21 1 0 -0.085997 -1.252406 -1.983280 22 8 0 2.028292 2.132572 0.123308 23 8 0 1.716809 -2.286739 0.091437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226637 0.8836441 0.6769300 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 470.8522743207 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) = -0.491076727603E-01 A.U. after 16 cycles Convg = 0.4952D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007413685 -0.004779235 0.003349973 2 6 -0.000288887 0.002052644 0.005367335 3 6 -0.004652828 0.003780947 0.000457325 4 6 -0.004064605 0.000988016 -0.008424589 5 1 -0.000681496 -0.000534852 0.000361785 6 1 0.000288045 0.000300189 -0.000376273 7 1 -0.000483231 0.000528467 0.000285530 8 1 0.000366007 -0.000025808 -0.000226862 9 6 0.001440029 -0.001086738 -0.000404123 10 1 -0.001038357 -0.001509514 0.000307133 11 1 -0.000215122 0.000162880 0.000439090 12 6 -0.000469256 -0.001299986 0.000778903 13 1 0.000823462 0.000741047 -0.000244557 14 1 -0.000027700 -0.000613285 -0.000765243 15 6 -0.002701961 0.004910654 -0.001511232 16 6 -0.004484284 -0.002390748 0.000403817 17 6 0.005181581 0.000759082 0.000671199 18 6 0.002897073 0.000902960 0.007340461 19 8 0.000624168 -0.001047127 0.000494356 20 1 0.001010608 0.001391985 -0.001786170 21 1 -0.000637898 -0.000413054 0.000526760 22 8 0.004247166 -0.003123791 0.001351234 23 8 -0.004546198 0.000305268 -0.008395852 ------------------------------------------------------------------- Cartesian Forces: Max 0.008424589 RMS 0.002799831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009772572 RMS 0.001405059 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13240 -0.00360 0.00202 0.00806 0.00941 Eigenvalues --- 0.00993 0.01184 0.01450 0.01807 0.02029 Eigenvalues --- 0.02178 0.02585 0.02714 0.02972 0.03064 Eigenvalues --- 0.03382 0.03511 0.03693 0.03735 0.03855 Eigenvalues --- 0.03896 0.04112 0.04238 0.04509 0.05365 Eigenvalues --- 0.05628 0.06434 0.06977 0.07332 0.07849 Eigenvalues --- 0.08066 0.08800 0.10199 0.10479 0.11141 Eigenvalues --- 0.11563 0.12937 0.13050 0.15616 0.20094 Eigenvalues --- 0.27536 0.29378 0.29993 0.30750 0.31774 Eigenvalues --- 0.31956 0.32242 0.32343 0.32435 0.33071 Eigenvalues --- 0.34343 0.36088 0.37218 0.37903 0.38648 Eigenvalues --- 0.40107 0.43060 0.47021 0.48204 0.53513 Eigenvalues --- 0.62306 0.78619 1.01154 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.59877 0.53187 0.22231 -0.18938 -0.16042 R1 D75 D83 D84 D72 1 -0.15145 -0.14460 0.13560 0.13091 -0.11081 RFO step: Lambda0=1.485661407D-06 Lambda=-3.93128994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09199084 RMS(Int)= 0.00355028 Iteration 2 RMS(Cart)= 0.00492163 RMS(Int)= 0.00130952 Iteration 3 RMS(Cart)= 0.00001240 RMS(Int)= 0.00130950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64327 -0.00313 0.00000 -0.02769 -0.02832 2.61495 R2 2.65841 -0.00977 0.00000 -0.05104 -0.05224 2.60617 R3 2.07622 -0.00003 0.00000 0.00531 0.00531 2.08153 R4 2.08294 -0.00008 0.00000 -0.00105 -0.00105 2.08190 R5 2.81319 0.00117 0.00000 0.01700 0.01793 2.83112 R6 4.02402 0.00104 0.00000 0.02723 0.02764 4.05166 R7 2.63748 -0.00412 0.00000 -0.02565 -0.02616 2.61132 R8 2.08281 -0.00042 0.00000 0.00010 0.00010 2.08291 R9 2.81404 0.00030 0.00000 -0.00157 -0.00135 2.81269 R10 4.17891 0.00059 0.00000 -0.03361 -0.03415 4.14475 R11 2.07670 -0.00014 0.00000 0.00603 0.00603 2.08273 R12 2.12678 -0.00049 0.00000 -0.00337 -0.00337 2.12341 R13 2.12686 0.00015 0.00000 0.00179 0.00179 2.12865 R14 2.87460 -0.00132 0.00000 0.00345 0.00488 2.87948 R15 2.12147 0.00015 0.00000 0.00183 0.00183 2.12330 R16 2.12979 0.00007 0.00000 0.00012 0.00012 2.12990 R17 2.80549 -0.00024 0.00000 0.00417 0.00441 2.80990 R18 2.66673 0.00033 0.00000 -0.00222 -0.00229 2.66444 R19 2.30199 0.00542 0.00000 0.01647 0.01647 2.31846 R20 2.66974 -0.00387 0.00000 -0.02779 -0.02782 2.64193 R21 2.06205 -0.00031 0.00000 0.00184 0.00184 2.06388 R22 2.82048 0.00007 0.00000 -0.00506 -0.00517 2.81532 R23 2.06750 -0.00013 0.00000 0.00200 0.00200 2.06950 R24 2.65923 0.00135 0.00000 0.00334 0.00305 2.66229 R25 2.29853 0.00950 0.00000 0.03075 0.03075 2.32928 A1 2.06054 0.00041 0.00000 -0.00022 -0.00058 2.05996 A2 2.11168 -0.00022 0.00000 0.01488 0.01502 2.12670 A3 2.09678 -0.00017 0.00000 -0.01457 -0.01454 2.08224 A4 2.10085 0.00043 0.00000 0.04509 0.04444 2.14530 A5 2.06449 -0.00005 0.00000 -0.02136 -0.02090 2.04359 A6 1.63835 -0.00055 0.00000 -0.01002 -0.01045 1.62789 A7 2.02789 -0.00042 0.00000 -0.01933 -0.01885 2.00903 A8 1.70638 -0.00061 0.00000 -0.00137 0.00057 1.70695 A9 1.76730 0.00131 0.00000 0.00387 0.00154 1.76884 A10 2.11100 -0.00024 0.00000 -0.00122 -0.00251 2.10849 A11 2.09788 0.00073 0.00000 0.00921 0.01025 2.10813 A12 1.59768 -0.00106 0.00000 0.06388 0.06374 1.66143 A13 2.02071 -0.00058 0.00000 -0.01403 -0.01369 2.00702 A14 1.70974 -0.00048 0.00000 -0.00388 -0.00213 1.70761 A15 1.71392 0.00187 0.00000 -0.04421 -0.04733 1.66659 A16 2.06057 0.00177 0.00000 0.02105 0.02078 2.08136 A17 2.09916 -0.00092 0.00000 -0.03065 -0.03078 2.06838 A18 2.11035 -0.00080 0.00000 0.01109 0.01129 2.12164 A19 1.91351 0.00113 0.00000 0.01822 0.01867 1.93218 A20 1.88262 0.00074 0.00000 0.00621 0.00644 1.88906 A21 1.98766 -0.00221 0.00000 -0.02680 -0.02783 1.95982 A22 1.85233 -0.00064 0.00000 -0.01317 -0.01340 1.83893 A23 1.91789 0.00070 0.00000 0.01206 0.01175 1.92964 A24 1.90461 0.00038 0.00000 0.00402 0.00510 1.90971 A25 1.97633 -0.00064 0.00000 0.00886 0.00771 1.98404 A26 1.93557 0.00027 0.00000 -0.01434 -0.01396 1.92161 A27 1.86114 0.00015 0.00000 -0.00085 -0.00052 1.86062 A28 1.92467 0.00024 0.00000 0.00887 0.00864 1.93331 A29 1.90076 0.00006 0.00000 -0.00993 -0.00895 1.89181 A30 1.86032 -0.00006 0.00000 0.00695 0.00677 1.86708 A31 1.90183 -0.00040 0.00000 0.00176 0.00212 1.90395 A32 2.35635 0.00010 0.00000 -0.00206 -0.00226 2.35409 A33 2.02492 0.00031 0.00000 0.00041 0.00022 2.02513 A34 1.70526 0.00076 0.00000 0.11371 0.11644 1.82170 A35 1.84884 -0.00040 0.00000 -0.02042 -0.02630 1.82254 A36 1.53836 0.00065 0.00000 0.01519 0.01771 1.55606 A37 1.87330 0.00081 0.00000 -0.00434 -0.00513 1.86818 A38 2.11701 -0.00028 0.00000 -0.01917 -0.02399 2.09303 A39 2.21669 -0.00097 0.00000 -0.01879 -0.01873 2.19796 A40 1.90132 -0.00083 0.00000 0.03416 0.02963 1.93095 A41 1.76222 0.00047 0.00000 -0.03548 -0.03379 1.72843 A42 1.57083 0.00003 0.00000 -0.02381 -0.02205 1.54878 A43 1.85893 0.00088 0.00000 0.01334 0.01381 1.87274 A44 2.18804 -0.00039 0.00000 0.00269 0.00379 2.19183 A45 2.09070 -0.00033 0.00000 -0.00302 -0.00452 2.08619 A46 1.90605 -0.00087 0.00000 -0.00654 -0.00671 1.89934 A47 2.35106 0.00003 0.00000 0.00093 0.00097 2.35204 A48 2.02600 0.00085 0.00000 0.00576 0.00580 2.03181 A49 1.88424 -0.00043 0.00000 -0.00351 -0.00369 1.88055 D1 -2.98989 0.00037 0.00000 0.03821 0.03923 -2.95066 D2 0.61127 0.00058 0.00000 0.03302 0.03324 0.64451 D3 -1.22113 -0.00060 0.00000 0.03889 0.04155 -1.17957 D4 -0.02829 0.00048 0.00000 0.03720 0.03708 0.00879 D5 -2.71032 0.00069 0.00000 0.03201 0.03109 -2.67923 D6 1.74047 -0.00049 0.00000 0.03787 0.03941 1.77988 D7 0.04432 -0.00051 0.00000 -0.03384 -0.03409 0.01023 D8 3.01431 -0.00033 0.00000 -0.02291 -0.02433 2.98998 D9 -2.91887 -0.00062 0.00000 -0.03597 -0.03512 -2.95400 D10 0.05112 -0.00043 0.00000 -0.02504 -0.02537 0.02575 D11 -0.70238 0.00033 0.00000 -0.03355 -0.03400 -0.73638 D12 -2.87679 0.00028 0.00000 -0.04080 -0.04030 -2.91710 D13 1.38773 0.00013 0.00000 -0.04119 -0.04089 1.34684 D14 2.87980 0.00031 0.00000 -0.05544 -0.05627 2.82354 D15 0.70539 0.00027 0.00000 -0.06268 -0.06257 0.64282 D16 -1.31327 0.00011 0.00000 -0.06307 -0.06316 -1.37643 D17 1.05478 0.00043 0.00000 -0.04956 -0.05154 1.00324 D18 -1.11963 0.00039 0.00000 -0.05681 -0.05785 -1.17748 D19 -3.13830 0.00023 0.00000 -0.05719 -0.05843 3.08646 D20 0.94508 -0.00076 0.00000 0.12118 0.12245 1.06753 D21 2.89759 0.00015 0.00000 0.13199 0.13227 3.02986 D22 -1.28420 -0.00013 0.00000 0.11951 0.12030 -1.16391 D23 3.06350 -0.00053 0.00000 0.16503 0.16585 -3.05383 D24 -1.26717 0.00038 0.00000 0.17584 0.17568 -1.09150 D25 0.83422 0.00011 0.00000 0.16336 0.16370 0.99792 D26 -1.14672 -0.00081 0.00000 0.14528 0.14657 -1.00014 D27 0.80579 0.00010 0.00000 0.15609 0.15640 0.96219 D28 2.90718 -0.00018 0.00000 0.14361 0.14442 3.05160 D29 2.91466 -0.00007 0.00000 0.04287 0.04184 2.95650 D30 -0.05418 -0.00025 0.00000 0.03614 0.03604 -0.01814 D31 -0.58731 -0.00047 0.00000 0.02048 0.02020 -0.56711 D32 2.72703 -0.00065 0.00000 0.01375 0.01440 2.74143 D33 1.16523 0.00117 0.00000 0.00834 0.00516 1.17040 D34 -1.80361 0.00099 0.00000 0.00162 -0.00063 -1.80424 D35 2.60458 0.00003 0.00000 -0.01977 -0.02048 2.58409 D36 -1.66891 0.00026 0.00000 -0.02243 -0.02292 -1.69184 D37 0.44783 -0.00016 0.00000 -0.03021 -0.02977 0.41806 D38 -0.87951 -0.00030 0.00000 -0.03880 -0.03906 -0.91857 D39 1.13018 -0.00007 0.00000 -0.04146 -0.04149 1.08869 D40 -3.03625 -0.00049 0.00000 -0.04924 -0.04835 -3.08460 D41 0.91822 -0.00001 0.00000 -0.07024 -0.06875 0.84947 D42 2.92792 0.00023 0.00000 -0.07291 -0.07119 2.85673 D43 -1.23852 -0.00019 0.00000 -0.08069 -0.07804 -1.31656 D44 -3.05376 -0.00043 0.00000 0.12910 0.12969 -2.92407 D45 -1.12406 0.00061 0.00000 0.15975 0.15869 -0.96536 D46 1.11169 -0.00027 0.00000 0.14131 0.14003 1.25172 D47 1.10795 0.00006 0.00000 0.11925 0.11985 1.22780 D48 3.03765 0.00110 0.00000 0.14991 0.14885 -3.09668 D49 -1.00979 0.00022 0.00000 0.13147 0.13019 -0.87960 D50 -0.94514 0.00034 0.00000 0.14503 0.14465 -0.80049 D51 0.98456 0.00138 0.00000 0.17569 0.17365 1.15821 D52 -3.06288 0.00050 0.00000 0.15724 0.15499 -2.90789 D53 0.17490 -0.00045 0.00000 0.03082 0.03071 0.20561 D54 2.35522 -0.00039 0.00000 0.02544 0.02483 2.38005 D55 -1.89239 -0.00028 0.00000 0.03307 0.03264 -1.85975 D56 -1.97947 -0.00086 0.00000 0.01708 0.01763 -1.96183 D57 0.20085 -0.00080 0.00000 0.01170 0.01176 0.21260 D58 2.23642 -0.00069 0.00000 0.01933 0.01956 2.25599 D59 2.27937 -0.00070 0.00000 0.02385 0.02420 2.30358 D60 -1.82350 -0.00064 0.00000 0.01847 0.01833 -1.80517 D61 0.21207 -0.00053 0.00000 0.02609 0.02614 0.23821 D62 1.89242 -0.00047 0.00000 0.03153 0.02851 1.92092 D63 -0.01720 -0.00053 0.00000 0.01159 0.01242 -0.00478 D64 -2.77602 0.00072 0.00000 0.11624 0.11489 -2.66114 D65 -1.26422 -0.00010 0.00000 0.04067 0.03834 -1.22588 D66 3.10935 -0.00016 0.00000 0.02073 0.02226 3.13161 D67 0.35052 0.00109 0.00000 0.12537 0.12472 0.47525 D68 0.00028 0.00039 0.00000 0.00369 0.00242 0.00271 D69 -3.12947 0.00010 0.00000 -0.00348 -0.00531 -3.13478 D70 0.10534 0.00005 0.00000 -0.15753 -0.15756 -0.05223 D71 -1.78221 -0.00054 0.00000 -0.13773 -0.13815 -1.92036 D72 1.92217 -0.00080 0.00000 -0.15998 -0.16072 1.76145 D73 1.91349 0.00104 0.00000 -0.04080 -0.04060 1.87289 D74 0.02594 0.00045 0.00000 -0.02100 -0.02118 0.00475 D75 -2.55286 0.00019 0.00000 -0.04325 -0.04375 -2.59662 D76 -1.63924 -0.00007 0.00000 -0.15302 -0.15220 -1.79144 D77 2.75639 -0.00066 0.00000 -0.13322 -0.13278 2.62361 D78 0.17759 -0.00092 0.00000 -0.15547 -0.15536 0.02224 D79 -2.01144 0.00021 0.00000 -0.00353 0.00035 -2.01109 D80 1.11701 0.00059 0.00000 0.01167 0.01478 1.13179 D81 -0.02670 -0.00021 0.00000 0.02402 0.02344 -0.00326 D82 3.10175 0.00017 0.00000 0.03922 0.03787 3.13962 D83 2.58975 -0.00002 0.00000 0.04657 0.04709 2.63684 D84 -0.56499 0.00035 0.00000 0.06177 0.06152 -0.50346 D85 0.01600 -0.00014 0.00000 -0.01711 -0.01576 0.00024 D86 -3.11519 -0.00043 0.00000 -0.02911 -0.02718 3.14081 Item Value Threshold Converged? Maximum Force 0.009773 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.465316 0.001800 NO RMS Displacement 0.092231 0.001200 NO Predicted change in Energy=-2.667784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592173 2.208871 2.345468 2 6 0 -2.686615 1.661938 1.077883 3 6 0 -0.768790 0.727953 2.740703 4 6 0 -1.615831 1.723135 3.189749 5 1 0 -3.148636 3.115848 2.630142 6 1 0 -1.436622 2.246563 4.142959 7 1 0 0.123715 0.441984 3.320842 8 1 0 -3.310459 2.099290 0.282103 9 6 0 -1.243860 -0.296923 1.771523 10 1 0 -0.405928 -0.626783 1.099459 11 1 0 -1.542740 -1.216587 2.349223 12 6 0 -2.429350 0.191728 0.948318 13 1 0 -2.304094 -0.084491 -0.133574 14 1 0 -3.357493 -0.331326 1.316169 15 6 0 0.999690 1.017669 0.410558 16 6 0 0.234721 1.980835 1.246093 17 6 0 -0.804335 2.476261 0.452713 18 6 0 -0.696243 1.819066 -0.879924 19 8 0 0.407471 0.943610 -0.866853 20 1 0 0.735006 2.517261 2.055275 21 1 0 -1.240601 3.478014 0.526729 22 8 0 1.988895 0.313722 0.587073 23 8 0 -1.335355 1.880003 -1.932126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383772 0.000000 3 C 2.382027 2.704690 0.000000 4 C 1.379127 2.368607 1.381850 0.000000 5 H 1.101499 2.176425 3.373120 2.145297 0.000000 6 H 2.137216 3.361392 2.172211 1.102135 2.444435 7 H 3.383680 3.796987 1.102228 2.164384 4.281927 8 H 2.187560 1.101692 3.792804 3.386394 2.563761 9 C 2.902819 2.529785 1.488412 2.496069 4.001550 10 H 3.791192 3.231136 2.158855 3.369761 4.885972 11 H 3.582609 3.348233 2.129199 3.058398 4.629019 12 C 2.459147 1.498162 2.501527 2.833908 3.449113 13 H 3.389416 2.159621 3.358376 3.845217 4.312023 14 H 2.845658 2.116591 3.138909 3.280929 3.695018 15 C 4.250213 3.801216 2.939563 3.881048 5.151457 16 C 3.041702 2.943500 2.193309 2.696062 3.827656 17 C 2.617323 2.144046 2.879712 2.952472 3.262823 18 C 3.761602 2.796297 3.782159 4.173378 4.473973 19 O 4.573593 3.724428 3.800600 4.599721 5.439990 20 H 3.354018 3.659831 2.435742 2.728388 3.971329 21 H 2.597167 2.385971 3.561898 3.211241 2.862884 22 O 5.260201 4.890703 3.523426 4.664163 6.198408 23 O 4.470521 3.306601 4.845983 5.131947 5.062568 6 7 8 9 10 6 H 0.000000 7 H 2.523298 0.000000 8 H 4.294085 4.875875 0.000000 9 C 3.482841 2.194683 3.497291 0.000000 10 H 4.310607 2.521373 4.066430 1.123658 0.000000 11 H 3.901558 2.544007 4.288690 1.126432 1.789447 12 C 3.926013 3.494229 2.204312 1.523756 2.187931 13 H 4.947226 4.254929 2.440175 2.190575 2.327550 14 H 4.280887 4.090908 2.641855 2.162400 2.974221 15 C 4.623485 3.093299 4.445648 2.934943 2.270368 16 C 3.354971 2.585531 3.675814 2.765946 2.689164 17 C 3.751061 3.636719 2.540054 3.102095 3.194666 18 C 5.095121 4.496123 2.874536 3.436199 3.159813 19 O 5.495142 4.227167 4.059397 3.350649 2.644643 20 H 3.024512 2.506414 4.436737 3.451964 3.478552 21 H 3.825181 4.345792 2.499006 3.974880 4.227772 22 O 5.302298 3.311924 5.600394 3.496643 2.623407 23 O 6.086976 5.638303 2.975220 4.297022 4.042069 11 12 13 14 15 11 H 0.000000 12 C 2.175308 0.000000 13 H 2.832946 1.123600 0.000000 14 H 2.268087 1.127097 1.808958 0.000000 15 C 3.900548 3.567868 3.525028 4.650264 0.000000 16 C 3.820965 3.222863 3.551708 4.272586 1.486937 17 C 4.216530 2.846997 3.024972 3.891877 2.320296 18 C 4.512110 2.999060 2.601106 4.065619 2.276788 19 O 4.337387 3.450758 2.991200 4.534975 1.409960 20 H 4.383624 4.080026 4.560296 5.040761 2.241412 21 H 5.045003 3.520019 3.776037 4.428940 3.329518 22 O 4.233139 4.434667 4.371231 5.434292 1.226877 23 O 5.287895 3.513411 2.834163 4.419325 3.418219 16 17 18 19 20 16 C 0.000000 17 C 1.398047 0.000000 18 C 2.326544 1.489802 0.000000 19 O 2.360131 2.357700 1.408822 0.000000 20 H 1.092161 2.222490 3.339363 3.335040 0.000000 21 H 2.221622 1.095132 2.242121 3.328876 2.676289 22 O 2.508127 3.535076 3.410000 2.238652 2.929750 23 O 3.546320 2.514948 1.232603 2.247016 4.537826 21 22 23 21 H 0.000000 22 O 4.521728 0.000000 23 O 2.934039 4.455361 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338198 -0.627197 -0.661908 2 6 0 -1.415649 -1.299275 0.120421 3 6 0 -1.368714 1.405004 0.115467 4 6 0 -2.312095 0.751663 -0.654396 5 1 0 -2.962985 -1.150549 -1.402883 6 1 0 -2.940753 1.293673 -1.379457 7 1 0 -1.208229 2.490460 0.010900 8 1 0 -1.245323 -2.385150 0.045655 9 6 0 -0.896134 0.820275 1.400041 10 1 0 0.175889 1.096951 1.591935 11 1 0 -1.481031 1.292849 2.238742 12 6 0 -1.075103 -0.692203 1.447065 13 1 0 -0.162693 -1.188264 1.875910 14 1 0 -1.933345 -0.927428 2.138756 15 6 0 1.531945 1.075373 -0.228838 16 6 0 0.352198 0.732918 -1.066635 17 6 0 0.246165 -0.661080 -1.074576 18 6 0 1.355880 -1.194586 -0.235877 19 8 0 2.112343 -0.113680 0.258272 20 1 0 0.041603 1.403916 -1.870443 21 1 0 -0.145818 -1.265647 -1.899296 22 8 0 2.081468 2.119639 0.106962 23 8 0 1.728803 -2.321728 0.095466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2313179 0.8668852 0.6644225 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 469.8729256422 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) = -0.466246389698E-01 A.U. after 15 cycles Convg = 0.7395D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014209791 0.017484470 -0.002577214 2 6 -0.002292927 -0.014314074 -0.011613644 3 6 0.012336200 -0.011633823 -0.002716029 4 6 0.009144531 0.002254987 0.020810953 5 1 -0.001193947 0.000005331 -0.001851810 6 1 0.002384022 -0.001889876 0.000731433 7 1 0.000638003 0.001021010 0.000559712 8 1 -0.000216920 0.001788752 0.001328341 9 6 -0.004540241 -0.000451630 -0.001136945 10 1 -0.001044845 -0.001132408 0.000228795 11 1 -0.000998602 0.000980648 0.000255014 12 6 0.000067805 -0.000018616 -0.002614417 13 1 0.001549581 0.000295830 0.001131637 14 1 -0.000091374 0.000011932 -0.001502867 15 6 0.011842203 -0.009269807 0.002317995 16 6 0.005997357 -0.000171858 0.008325975 17 6 -0.008741292 0.009658343 -0.011435144 18 6 -0.012159056 -0.000944644 -0.020525672 19 8 -0.001573618 0.000442375 -0.001119826 20 1 -0.000194335 -0.000725707 0.001542744 21 1 0.000177863 0.000007064 -0.000057518 22 8 -0.011025696 0.008273745 -0.002382215 23 8 0.014145078 -0.001672044 0.022300703 ------------------------------------------------------------------- Cartesian Forces: Max 0.022300703 RMS 0.007466848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026453824 RMS 0.003704798 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13236 -0.00037 0.00231 0.00699 0.00936 Eigenvalues --- 0.01006 0.01190 0.01377 0.01846 0.02055 Eigenvalues --- 0.02528 0.02583 0.02815 0.02976 0.03210 Eigenvalues --- 0.03379 0.03489 0.03679 0.03778 0.03858 Eigenvalues --- 0.03932 0.04199 0.04246 0.04497 0.05293 Eigenvalues --- 0.05698 0.06429 0.06985 0.07330 0.08012 Eigenvalues --- 0.08318 0.08817 0.10235 0.10472 0.11155 Eigenvalues --- 0.11581 0.12883 0.13044 0.15557 0.20248 Eigenvalues --- 0.27543 0.29381 0.30148 0.30828 0.31774 Eigenvalues --- 0.31957 0.32241 0.32344 0.32441 0.33073 Eigenvalues --- 0.34342 0.36095 0.37263 0.37982 0.38735 Eigenvalues --- 0.40190 0.43591 0.47028 0.48222 0.54585 Eigenvalues --- 0.63165 0.79546 1.01260 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.60109 0.53129 0.22029 -0.19010 -0.16488 R1 D75 D83 D84 D32 1 -0.14837 -0.14276 0.13511 0.13114 0.10743 RFO step: Lambda0=2.368073988D-06 Lambda=-6.57427107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11236411 RMS(Int)= 0.00646959 Iteration 2 RMS(Cart)= 0.00740187 RMS(Int)= 0.00180427 Iteration 3 RMS(Cart)= 0.00003421 RMS(Int)= 0.00180395 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00180395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61495 0.01306 0.00000 0.04318 0.04420 2.65915 R2 2.60617 0.02266 0.00000 0.07320 0.07500 2.68117 R3 2.08153 0.00013 0.00000 -0.00842 -0.00842 2.07311 R4 2.08190 -0.00013 0.00000 -0.00110 -0.00110 2.08080 R5 2.83112 0.00058 0.00000 -0.01611 -0.01667 2.81444 R6 4.05166 0.00189 0.00000 0.09035 0.09010 4.14176 R7 2.61132 0.01066 0.00000 0.04131 0.04193 2.65324 R8 2.08291 0.00055 0.00000 0.00218 0.00218 2.08509 R9 2.81269 0.00474 0.00000 0.00330 0.00296 2.81566 R10 4.14475 0.00092 0.00000 -0.10085 -0.10105 4.04370 R11 2.08273 0.00012 0.00000 -0.00675 -0.00675 2.07599 R12 2.12341 -0.00058 0.00000 -0.00183 -0.00183 2.12158 R13 2.12865 -0.00040 0.00000 -0.00038 -0.00038 2.12827 R14 2.87948 0.00211 0.00000 0.00011 -0.00103 2.87845 R15 2.12330 -0.00099 0.00000 -0.00250 -0.00250 2.12080 R16 2.12990 -0.00042 0.00000 -0.00088 -0.00088 2.12903 R17 2.80990 0.00140 0.00000 0.01689 0.01669 2.82660 R18 2.66444 0.00058 0.00000 -0.00071 -0.00165 2.66279 R19 2.31846 -0.01398 0.00000 -0.03616 -0.03616 2.28230 R20 2.64193 0.01374 0.00000 0.04013 0.04040 2.68233 R21 2.06388 0.00070 0.00000 0.00366 0.00366 2.06754 R22 2.81532 -0.00013 0.00000 -0.01239 -0.01171 2.80360 R23 2.06950 -0.00007 0.00000 -0.00798 -0.00798 2.06152 R24 2.66229 -0.00145 0.00000 0.00001 -0.00040 2.66189 R25 2.32928 -0.02645 0.00000 -0.04922 -0.04922 2.28006 A1 2.05996 -0.00303 0.00000 -0.02362 -0.02474 2.03522 A2 2.12670 -0.00075 0.00000 -0.02763 -0.02726 2.09945 A3 2.08224 0.00385 0.00000 0.05619 0.05648 2.13872 A4 2.14530 -0.00214 0.00000 -0.02143 -0.02377 2.12152 A5 2.04359 0.00156 0.00000 0.04379 0.04357 2.08716 A6 1.62789 -0.00092 0.00000 -0.05944 -0.06171 1.56619 A7 2.00903 0.00088 0.00000 0.00758 0.00744 2.01647 A8 1.70695 -0.00036 0.00000 -0.03954 -0.03809 1.66886 A9 1.76884 0.00057 0.00000 0.03289 0.03243 1.80127 A10 2.10849 -0.00188 0.00000 -0.04416 -0.04345 2.06504 A11 2.10813 -0.00034 0.00000 0.00056 -0.00016 2.10797 A12 1.66143 -0.00072 0.00000 0.01581 0.01398 1.67541 A13 2.00702 0.00228 0.00000 0.02968 0.02925 2.03628 A14 1.70761 0.00081 0.00000 -0.01378 -0.01171 1.69590 A15 1.66659 -0.00022 0.00000 0.03641 0.03457 1.70116 A16 2.08136 -0.00358 0.00000 -0.02270 -0.02408 2.05727 A17 2.06838 0.00508 0.00000 0.06347 0.06410 2.13248 A18 2.12164 -0.00149 0.00000 -0.03925 -0.03864 2.08300 A19 1.93218 -0.00055 0.00000 0.00519 0.00621 1.93840 A20 1.88906 -0.00123 0.00000 -0.01129 -0.01028 1.87878 A21 1.95982 0.00395 0.00000 0.01799 0.01479 1.97462 A22 1.83893 0.00066 0.00000 0.00025 -0.00026 1.83867 A23 1.92964 -0.00270 0.00000 -0.01427 -0.01445 1.91519 A24 1.90971 -0.00031 0.00000 0.00094 0.00306 1.91277 A25 1.98404 0.00183 0.00000 0.00239 -0.00144 1.98260 A26 1.92161 0.00008 0.00000 0.00156 0.00296 1.92457 A27 1.86062 -0.00086 0.00000 -0.00461 -0.00364 1.85698 A28 1.93331 -0.00162 0.00000 -0.00582 -0.00573 1.92758 A29 1.89181 0.00027 0.00000 0.00484 0.00703 1.89884 A30 1.86708 0.00026 0.00000 0.00178 0.00121 1.86829 A31 1.90395 0.00111 0.00000 0.00661 0.00656 1.91052 A32 2.35409 -0.00027 0.00000 -0.00510 -0.00508 2.34901 A33 2.02513 -0.00084 0.00000 -0.00148 -0.00148 2.02366 A34 1.82170 -0.00044 0.00000 0.05872 0.06071 1.88241 A35 1.82254 0.00200 0.00000 0.02917 0.02284 1.84538 A36 1.55606 -0.00124 0.00000 0.03097 0.03512 1.59118 A37 1.86818 -0.00272 0.00000 -0.02194 -0.02073 1.84744 A38 2.09303 0.00014 0.00000 -0.03152 -0.03606 2.05697 A39 2.19796 0.00257 0.00000 -0.00792 -0.01168 2.18628 A40 1.93095 -0.00095 0.00000 -0.04561 -0.05258 1.87837 A41 1.72843 -0.00016 0.00000 -0.08506 -0.08236 1.64606 A42 1.54878 0.00072 0.00000 0.01705 0.02065 1.56943 A43 1.87274 -0.00183 0.00000 0.00963 0.00777 1.88051 A44 2.19183 0.00148 0.00000 0.00915 0.00673 2.19856 A45 2.08619 0.00060 0.00000 0.04062 0.03847 2.12466 A46 1.89934 0.00179 0.00000 -0.00001 0.00106 1.90040 A47 2.35204 -0.00017 0.00000 0.00452 0.00375 2.35578 A48 2.03181 -0.00162 0.00000 -0.00447 -0.00534 2.02646 A49 1.88055 0.00165 0.00000 0.00568 0.00532 1.88587 D1 -2.95066 0.00000 0.00000 0.08782 0.08794 -2.86272 D2 0.64451 -0.00102 0.00000 0.00969 0.00976 0.65427 D3 -1.17957 -0.00147 0.00000 -0.00389 -0.00005 -1.17962 D4 0.00879 0.00082 0.00000 0.12496 0.12390 0.13269 D5 -2.67923 -0.00020 0.00000 0.04683 0.04572 -2.63351 D6 1.77988 -0.00065 0.00000 0.03326 0.03591 1.81579 D7 0.01023 0.00033 0.00000 -0.04471 -0.04396 -0.03373 D8 2.98998 0.00025 0.00000 -0.03803 -0.03790 2.95208 D9 -2.95400 0.00001 0.00000 -0.07213 -0.07156 -3.02556 D10 0.02575 -0.00007 0.00000 -0.06545 -0.06551 -0.03975 D11 -0.73638 -0.00006 0.00000 0.08983 0.08928 -0.64710 D12 -2.91710 0.00065 0.00000 0.09451 0.09562 -2.82147 D13 1.34684 0.00078 0.00000 0.09415 0.09470 1.44155 D14 2.82354 -0.00019 0.00000 0.02632 0.02453 2.84807 D15 0.64282 0.00053 0.00000 0.03100 0.03088 0.67370 D16 -1.37643 0.00065 0.00000 0.03064 0.02996 -1.34647 D17 1.00324 -0.00036 0.00000 0.05179 0.04858 1.05182 D18 -1.17748 0.00036 0.00000 0.05647 0.05493 -1.12255 D19 3.08646 0.00048 0.00000 0.05611 0.05401 3.14047 D20 1.06753 0.00341 0.00000 0.19437 0.18972 1.25725 D21 3.02986 0.00098 0.00000 0.14997 0.15006 -3.10326 D22 -1.16391 0.00170 0.00000 0.18853 0.18694 -0.97697 D23 -3.05383 0.00098 0.00000 0.15403 0.15186 -2.90197 D24 -1.09150 -0.00146 0.00000 0.10963 0.11220 -0.97930 D25 0.99792 -0.00074 0.00000 0.14819 0.14907 1.14699 D26 -1.00014 0.00194 0.00000 0.15875 0.15599 -0.84415 D27 0.96219 -0.00050 0.00000 0.11435 0.11633 1.07852 D28 3.05160 0.00023 0.00000 0.15292 0.15321 -3.07838 D29 2.95650 0.00044 0.00000 0.02762 0.02647 2.98297 D30 -0.01814 -0.00010 0.00000 0.01085 0.01075 -0.00739 D31 -0.56711 0.00112 0.00000 -0.00900 -0.00831 -0.57542 D32 2.74143 0.00058 0.00000 -0.02577 -0.02403 2.71740 D33 1.17040 0.00035 0.00000 0.04386 0.04134 1.21173 D34 -1.80424 -0.00019 0.00000 0.02709 0.02561 -1.77863 D35 2.58409 0.00063 0.00000 0.11899 0.11802 2.70211 D36 -1.69184 0.00042 0.00000 0.11565 0.11515 -1.57668 D37 0.41806 0.00168 0.00000 0.12053 0.12128 0.53934 D38 -0.91857 0.00045 0.00000 0.06940 0.06886 -0.84971 D39 1.08869 0.00023 0.00000 0.06606 0.06599 1.15468 D40 -3.08460 0.00149 0.00000 0.07094 0.07212 -3.01249 D41 0.84947 0.00168 0.00000 0.07765 0.07979 0.92927 D42 2.85673 0.00147 0.00000 0.07431 0.07693 2.93367 D43 -1.31656 0.00273 0.00000 0.07919 0.08306 -1.23350 D44 -2.92407 -0.00169 0.00000 0.10711 0.10746 -2.81660 D45 -0.96536 -0.00408 0.00000 0.11656 0.11894 -0.84642 D46 1.25172 -0.00142 0.00000 0.12302 0.12329 1.37501 D47 1.22780 0.00025 0.00000 0.15170 0.15137 1.37917 D48 -3.09668 -0.00215 0.00000 0.16115 0.16285 -2.93383 D49 -0.87960 0.00052 0.00000 0.16761 0.16720 -0.71240 D50 -0.80049 -0.00219 0.00000 0.11640 0.11646 -0.68403 D51 1.15821 -0.00458 0.00000 0.12585 0.12794 1.28615 D52 -2.90789 -0.00192 0.00000 0.13231 0.13229 -2.77561 D53 0.20561 -0.00060 0.00000 -0.14948 -0.14977 0.05584 D54 2.38005 -0.00039 0.00000 -0.15019 -0.15146 2.22859 D55 -1.85975 -0.00083 0.00000 -0.14845 -0.14908 -2.00884 D56 -1.96183 -0.00074 0.00000 -0.15872 -0.15776 -2.11959 D57 0.21260 -0.00053 0.00000 -0.15943 -0.15945 0.05316 D58 2.25599 -0.00097 0.00000 -0.15769 -0.15707 2.09892 D59 2.30358 0.00019 0.00000 -0.15142 -0.15102 2.15256 D60 -1.80517 0.00040 0.00000 -0.15214 -0.15271 -1.95788 D61 0.23821 -0.00004 0.00000 -0.15040 -0.15033 0.08788 D62 1.92092 0.00063 0.00000 0.04522 0.04081 1.96173 D63 -0.00478 -0.00037 0.00000 -0.00359 -0.00229 -0.00707 D64 -2.66114 -0.00108 0.00000 0.10794 0.10617 -2.55497 D65 -1.22588 0.00065 0.00000 0.05358 0.05012 -1.17576 D66 3.13161 -0.00034 0.00000 0.00478 0.00702 3.13863 D67 0.47525 -0.00106 0.00000 0.11631 0.11549 0.59073 D68 0.00271 0.00001 0.00000 0.00311 0.00131 0.00402 D69 -3.13478 -0.00001 0.00000 -0.00347 -0.00605 -3.14082 D70 -0.05223 -0.00024 0.00000 -0.18040 -0.17874 -0.23097 D71 -1.92036 0.00126 0.00000 -0.06666 -0.06696 -1.98733 D72 1.76145 0.00078 0.00000 -0.19003 -0.19084 1.57061 D73 1.87289 -0.00094 0.00000 -0.11110 -0.10941 1.76348 D74 0.00475 0.00056 0.00000 0.00264 0.00237 0.00713 D75 -2.59662 0.00009 0.00000 -0.12073 -0.12151 -2.71812 D76 -1.79144 -0.00118 0.00000 -0.24013 -0.23740 -2.02884 D77 2.62361 0.00031 0.00000 -0.12639 -0.12562 2.49799 D78 0.02224 -0.00016 0.00000 -0.24976 -0.24949 -0.22726 D79 -2.01109 0.00111 0.00000 0.08155 0.08528 -1.92581 D80 1.13179 0.00101 0.00000 0.04309 0.04585 1.17764 D81 -0.00326 -0.00059 0.00000 -0.00089 -0.00174 -0.00500 D82 3.13962 -0.00069 0.00000 -0.03934 -0.04118 3.09844 D83 2.63684 0.00024 0.00000 0.10287 0.10471 2.74155 D84 -0.50346 0.00014 0.00000 0.06441 0.06527 -0.43819 D85 0.00024 0.00036 0.00000 -0.00141 0.00024 0.00048 D86 3.14081 0.00044 0.00000 0.02909 0.03131 -3.11106 Item Value Threshold Converged? Maximum Force 0.026454 0.000450 NO RMS Force 0.003705 0.000300 NO Maximum Displacement 0.469472 0.001800 NO RMS Displacement 0.113141 0.001200 NO Predicted change in Energy=-4.998645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634543 2.211848 2.289985 2 6 0 -2.670522 1.581983 1.032175 3 6 0 -0.755009 0.764953 2.759914 4 6 0 -1.613550 1.792768 3.181601 5 1 0 -3.278531 3.076080 2.494644 6 1 0 -1.388743 2.335079 4.110151 7 1 0 0.130902 0.536856 3.376833 8 1 0 -3.242194 2.005527 0.191792 9 6 0 -1.248197 -0.323270 1.869646 10 1 0 -0.406905 -0.772225 1.277106 11 1 0 -1.627831 -1.155824 2.526253 12 6 0 -2.356077 0.129974 0.927660 13 1 0 -2.103133 -0.137735 -0.132462 14 1 0 -3.303483 -0.420306 1.190180 15 6 0 0.922163 0.961118 0.325276 16 6 0 0.251525 1.914963 1.262160 17 6 0 -0.772609 2.544317 0.507285 18 6 0 -0.736227 1.978800 -0.863826 19 8 0 0.299351 1.026744 -0.936996 20 1 0 0.868623 2.404934 2.021217 21 1 0 -1.212517 3.521041 0.713627 22 8 0 1.839550 0.181579 0.422001 23 8 0 -1.391670 2.128437 -1.865717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407164 0.000000 3 C 2.418055 2.705885 0.000000 4 C 1.418814 2.404506 1.404036 0.000000 5 H 1.097043 2.177342 3.432177 2.211551 0.000000 6 H 2.209119 3.418194 2.165653 1.098565 2.594271 7 H 3.410942 3.799696 1.103383 2.158366 4.341676 8 H 2.194133 1.101109 3.784226 3.411261 2.539789 9 C 2.919839 2.520784 1.489981 2.516411 4.008548 10 H 3.859142 3.275094 2.163980 3.415008 4.953592 11 H 3.522854 3.288626 2.122687 3.020576 4.542556 12 C 2.503532 1.489338 2.514712 2.897668 3.462066 13 H 3.416311 2.153076 3.316342 3.866464 4.314145 14 H 2.930065 2.105888 3.219258 3.423350 3.731884 15 C 4.251419 3.713834 2.962913 3.908974 5.179290 16 C 3.077978 2.949937 2.139837 2.679120 3.915163 17 C 2.599106 2.191727 2.870677 2.902408 3.242223 18 C 3.688419 2.737477 3.821684 4.143643 4.352775 19 O 4.519470 3.606392 3.853226 4.605303 5.364435 20 H 3.518763 3.765767 2.423096 2.807565 4.227701 21 H 2.494203 2.446875 3.463038 3.039515 2.763770 22 O 5.256317 4.761743 3.540890 4.704808 6.234480 23 O 4.338381 3.214320 4.864246 5.063331 4.844690 6 7 8 9 10 6 H 0.000000 7 H 2.465904 0.000000 8 H 4.347116 4.866134 0.000000 9 C 3.479431 2.216607 3.494927 0.000000 10 H 4.318041 2.532149 4.114933 1.122691 0.000000 11 H 3.840872 2.584917 4.248531 1.126233 1.788345 12 C 3.990799 3.514124 2.201001 1.523209 2.176085 13 H 4.962351 4.214396 2.448708 2.184897 2.294918 14 H 4.447989 4.182417 2.623966 2.166861 2.919172 15 C 4.642557 3.180895 4.295402 2.957228 2.382621 16 C 3.313310 2.526968 3.655128 2.761864 2.766718 17 C 3.661153 3.616702 2.547289 3.210182 3.424297 18 C 5.029230 4.562270 2.719359 3.610195 3.501454 19 O 5.480428 4.344822 3.843789 3.477740 2.938934 20 H 3.076398 2.423147 4.517205 3.456443 3.503571 21 H 3.601935 4.219337 2.586249 4.014522 4.404390 22 O 5.353680 3.431724 5.404064 3.447424 2.586022 23 O 5.979440 5.686447 2.769999 4.470390 4.388728 11 12 13 14 15 11 H 0.000000 12 C 2.176952 0.000000 13 H 2.886379 1.122278 0.000000 14 H 2.265808 1.126633 1.808334 0.000000 15 C 3.978469 3.435189 3.251064 4.529070 0.000000 16 C 3.815710 3.177683 3.420958 4.254027 1.495770 17 C 4.301009 2.917728 3.061531 3.957355 2.326349 18 C 4.702495 3.041627 2.623555 4.070068 2.280328 19 O 4.524569 3.366368 2.788406 4.427103 1.409089 20 H 4.377938 4.095119 4.464844 5.106767 2.227933 21 H 5.033008 3.585091 3.859495 4.487032 3.355724 22 O 4.270744 4.226304 3.994263 5.234802 1.207741 23 O 5.489221 3.567477 2.940389 4.414706 3.393656 16 17 18 19 20 16 C 0.000000 17 C 1.419427 0.000000 18 C 2.345111 1.483603 0.000000 19 O 2.372237 2.353311 1.408612 0.000000 20 H 1.094097 2.237199 3.328755 3.312779 0.000000 21 H 2.241383 1.090911 2.256927 3.351391 2.699376 22 O 2.496460 3.523235 3.393816 2.221124 2.905770 23 O 3.539672 2.487435 1.206558 2.221666 4.504845 21 22 23 21 H 0.000000 22 O 4.533451 0.000000 23 O 2.936743 4.411881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263961 -0.877780 -0.562352 2 6 0 -1.274723 -1.317870 0.336447 3 6 0 -1.463070 1.350413 -0.071721 4 6 0 -2.341457 0.520974 -0.787112 5 1 0 -2.836210 -1.603084 -1.153932 6 1 0 -2.952755 0.951258 -1.592105 7 1 0 -1.408801 2.417260 -0.348029 8 1 0 -0.964624 -2.373498 0.380394 9 6 0 -1.033980 0.994786 1.310109 10 1 0 -0.042658 1.460291 1.557134 11 1 0 -1.768439 1.460012 2.026025 12 6 0 -0.970095 -0.508246 1.548816 13 1 0 0.030481 -0.796455 1.967491 14 1 0 -1.743209 -0.786552 2.319623 15 6 0 1.484752 1.100880 -0.235831 16 6 0 0.313473 0.721409 -1.085205 17 6 0 0.276165 -0.697525 -1.082562 18 6 0 1.397968 -1.177794 -0.238774 19 8 0 2.105959 -0.064699 0.255144 20 1 0 0.076397 1.357941 -1.942918 21 1 0 -0.175623 -1.328026 -1.849662 22 8 0 1.982435 2.147777 0.103220 23 8 0 1.790982 -2.259907 0.122272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218553 0.8722873 0.6717707 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 469.9790948556 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) = -0.452521002863E-01 A.U. after 16 cycles Convg = 0.4114D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020083719 -0.016246941 0.005516224 2 6 0.004743031 0.006715176 0.010534426 3 6 0.000539682 0.007454583 -0.002096969 4 6 -0.015950538 -0.000767855 -0.018814728 5 1 0.002849838 0.001016460 0.001679818 6 1 -0.003231120 0.001344607 -0.001300495 7 1 -0.000159323 -0.002049476 -0.001242619 8 1 -0.002825068 0.000830003 0.001485753 9 6 -0.002211720 0.000178875 0.001638605 10 1 0.001449563 0.000514544 0.000417459 11 1 -0.001311130 0.000648207 0.000102710 12 6 0.000808417 0.001982488 0.002720721 13 1 0.001148644 0.000403673 -0.000213413 14 1 -0.000012499 -0.000771430 -0.001190225 15 6 -0.021749590 0.014812270 0.001137136 16 6 -0.004454691 0.007243419 -0.006853511 17 6 -0.000097715 -0.006013501 0.004227254 18 6 0.014915379 -0.004980725 0.025869804 19 8 0.001243733 -0.000664866 0.000370211 20 1 -0.002541947 -0.000668865 0.002482609 21 1 0.001812519 0.001402138 -0.001622714 22 8 0.022364553 -0.017875393 0.002673557 23 8 -0.017413736 0.005492609 -0.027521615 ------------------------------------------------------------------- Cartesian Forces: Max 0.027521615 RMS 0.008797504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032994075 RMS 0.004442148 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13309 -0.00653 0.00139 0.00836 0.00952 Eigenvalues --- 0.01025 0.01193 0.01399 0.01845 0.02055 Eigenvalues --- 0.02561 0.02586 0.02825 0.03013 0.03247 Eigenvalues --- 0.03402 0.03474 0.03689 0.03775 0.03876 Eigenvalues --- 0.03917 0.04175 0.04196 0.04453 0.05326 Eigenvalues --- 0.05610 0.06429 0.06976 0.07330 0.07873 Eigenvalues --- 0.08543 0.08858 0.10250 0.10436 0.11187 Eigenvalues --- 0.11603 0.12926 0.13026 0.15645 0.20279 Eigenvalues --- 0.27540 0.29451 0.30211 0.30856 0.31771 Eigenvalues --- 0.31963 0.32241 0.32346 0.32443 0.33072 Eigenvalues --- 0.34357 0.36140 0.37286 0.38014 0.38797 Eigenvalues --- 0.40210 0.43904 0.47077 0.48211 0.54928 Eigenvalues --- 0.63755 0.80729 1.01303 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.58895 0.54219 0.22037 -0.18771 -0.17011 R1 D75 D84 D83 D32 1 -0.14384 -0.13622 0.13618 0.13366 0.10353 RFO step: Lambda0=1.429624835D-04 Lambda=-6.79800271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08099891 RMS(Int)= 0.00284668 Iteration 2 RMS(Cart)= 0.00380667 RMS(Int)= 0.00115023 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00115022 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65915 -0.01127 0.00000 -0.01381 -0.01358 2.64557 R2 2.68117 -0.02579 0.00000 -0.02717 -0.02728 2.65389 R3 2.07311 -0.00056 0.00000 0.00339 0.00339 2.07650 R4 2.08080 0.00065 0.00000 0.00233 0.00233 2.08313 R5 2.81444 -0.00205 0.00000 0.00607 0.00617 2.82061 R6 4.14176 -0.00307 0.00000 -0.06471 -0.06489 4.07688 R7 2.65324 -0.00598 0.00000 -0.01357 -0.01390 2.63934 R8 2.08509 -0.00040 0.00000 -0.00248 -0.00248 2.08261 R9 2.81566 -0.00410 0.00000 -0.00443 -0.00396 2.81169 R10 4.04370 -0.00342 0.00000 0.05556 0.05534 4.09904 R11 2.07599 -0.00110 0.00000 0.00128 0.00128 2.07727 R12 2.12158 0.00066 0.00000 0.00056 0.00056 2.12214 R13 2.12827 0.00002 0.00000 0.00062 0.00062 2.12889 R14 2.87845 -0.00420 0.00000 -0.00066 0.00006 2.87850 R15 2.12080 0.00036 0.00000 0.00153 0.00153 2.12233 R16 2.12903 0.00011 0.00000 -0.00071 -0.00071 2.12832 R17 2.82660 -0.00086 0.00000 -0.00933 -0.00945 2.81715 R18 2.66279 0.00123 0.00000 0.00389 0.00342 2.66622 R19 2.28230 0.02874 0.00000 0.01234 0.01234 2.29464 R20 2.68233 -0.00850 0.00000 -0.01693 -0.01710 2.66523 R21 2.06754 -0.00001 0.00000 -0.00248 -0.00248 2.06507 R22 2.80360 0.00094 0.00000 0.00746 0.00781 2.81142 R23 2.06152 0.00022 0.00000 0.00460 0.00460 2.06612 R24 2.66189 0.00285 0.00000 -0.00033 -0.00051 2.66138 R25 2.28006 0.03299 0.00000 0.01601 0.01601 2.29608 A1 2.03522 0.00392 0.00000 0.01872 0.01863 2.05385 A2 2.09945 0.00091 0.00000 -0.00302 -0.00294 2.09651 A3 2.13872 -0.00483 0.00000 -0.01732 -0.01748 2.12124 A4 2.12152 0.00122 0.00000 -0.00460 -0.00613 2.11540 A5 2.08716 -0.00157 0.00000 -0.00690 -0.00646 2.08070 A6 1.56619 0.00024 0.00000 0.04151 0.04083 1.60701 A7 2.01647 0.00014 0.00000 -0.00250 -0.00210 2.01437 A8 1.66886 -0.00041 0.00000 0.02975 0.03144 1.70031 A9 1.80127 0.00087 0.00000 -0.03414 -0.03552 1.76575 A10 2.06504 0.00263 0.00000 0.02268 0.02239 2.08743 A11 2.10797 -0.00178 0.00000 -0.01152 -0.01094 2.09702 A12 1.67541 -0.00081 0.00000 -0.03335 -0.03391 1.64150 A13 2.03628 -0.00118 0.00000 -0.00740 -0.00744 2.02884 A14 1.69590 -0.00016 0.00000 -0.00278 -0.00075 1.69515 A15 1.70116 0.00180 0.00000 0.02750 0.02569 1.72685 A16 2.05727 0.00320 0.00000 0.00187 0.00126 2.05853 A17 2.13248 -0.00527 0.00000 -0.02323 -0.02303 2.10945 A18 2.08300 0.00204 0.00000 0.02072 0.02099 2.10400 A19 1.93840 -0.00047 0.00000 -0.00540 -0.00529 1.93310 A20 1.87878 0.00133 0.00000 -0.00446 -0.00434 1.87444 A21 1.97462 -0.00260 0.00000 0.00160 0.00119 1.97581 A22 1.83867 0.00009 0.00000 0.00849 0.00843 1.84710 A23 1.91519 0.00227 0.00000 0.00734 0.00688 1.92207 A24 1.91277 -0.00045 0.00000 -0.00746 -0.00673 1.90604 A25 1.98260 -0.00135 0.00000 0.00239 0.00148 1.98408 A26 1.92457 0.00023 0.00000 -0.00266 -0.00231 1.92226 A27 1.85698 0.00091 0.00000 0.00862 0.00881 1.86579 A28 1.92758 0.00094 0.00000 -0.00401 -0.00427 1.92331 A29 1.89884 -0.00042 0.00000 0.00130 0.00207 1.90091 A30 1.86829 -0.00028 0.00000 -0.00560 -0.00573 1.86256 A31 1.91052 -0.00183 0.00000 -0.00496 -0.00508 1.90543 A32 2.34901 0.00024 0.00000 0.00448 0.00453 2.35354 A33 2.02366 0.00160 0.00000 0.00050 0.00055 2.02421 A34 1.88241 -0.00247 0.00000 -0.07748 -0.07592 1.80648 A35 1.84538 -0.00007 0.00000 0.01647 0.01203 1.85740 A36 1.59118 0.00018 0.00000 -0.03222 -0.02911 1.56208 A37 1.84744 0.00284 0.00000 0.01221 0.01287 1.86032 A38 2.05697 0.00013 0.00000 0.03871 0.03516 2.09212 A39 2.18628 -0.00175 0.00000 0.00708 0.00598 2.19225 A40 1.87837 -0.00135 0.00000 0.01855 0.01333 1.89170 A41 1.64606 0.00069 0.00000 0.06700 0.06966 1.71573 A42 1.56943 0.00117 0.00000 -0.00881 -0.00663 1.56279 A43 1.88051 0.00136 0.00000 -0.00570 -0.00660 1.87392 A44 2.19856 -0.00186 0.00000 -0.00237 -0.00255 2.19601 A45 2.12466 0.00028 0.00000 -0.02274 -0.02434 2.10032 A46 1.90040 -0.00209 0.00000 0.00003 0.00050 1.90090 A47 2.35578 0.00039 0.00000 -0.00314 -0.00356 2.35222 A48 2.02646 0.00171 0.00000 0.00401 0.00358 2.03004 A49 1.88587 -0.00028 0.00000 -0.00158 -0.00179 1.88409 D1 -2.86272 -0.00056 0.00000 -0.07565 -0.07456 -2.93727 D2 0.65427 0.00010 0.00000 -0.03158 -0.03124 0.62303 D3 -1.17962 -0.00082 0.00000 -0.01534 -0.01295 -1.19257 D4 0.13269 -0.00094 0.00000 -0.08907 -0.08884 0.04385 D5 -2.63351 -0.00028 0.00000 -0.04500 -0.04553 -2.67903 D6 1.81579 -0.00120 0.00000 -0.02876 -0.02723 1.78855 D7 -0.03373 0.00053 0.00000 0.02372 0.02399 -0.00974 D8 2.95208 0.00049 0.00000 0.02089 0.02030 2.97238 D9 -3.02556 0.00038 0.00000 0.03607 0.03710 -2.98845 D10 -0.03975 0.00034 0.00000 0.03324 0.03342 -0.00633 D11 -0.64710 0.00117 0.00000 0.03914 0.03882 -0.60828 D12 -2.82147 0.00076 0.00000 0.04474 0.04517 -2.77631 D13 1.44155 0.00047 0.00000 0.04793 0.04824 1.48979 D14 2.84807 0.00154 0.00000 0.08101 0.08048 2.92855 D15 0.67370 0.00113 0.00000 0.08661 0.08683 0.76052 D16 -1.34647 0.00084 0.00000 0.08980 0.08990 -1.25657 D17 1.05182 0.00149 0.00000 0.06587 0.06401 1.11583 D18 -1.12255 0.00108 0.00000 0.07147 0.07036 -1.05219 D19 3.14047 0.00080 0.00000 0.07467 0.07343 -3.06929 D20 1.25725 -0.00384 0.00000 -0.14759 -0.14833 1.10892 D21 -3.10326 -0.00239 0.00000 -0.12549 -0.12506 3.05486 D22 -0.97697 -0.00197 0.00000 -0.14607 -0.14616 -1.12314 D23 -2.90197 -0.00261 0.00000 -0.14589 -0.14583 -3.04780 D24 -0.97930 -0.00117 0.00000 -0.12379 -0.12256 -1.10186 D25 1.14699 -0.00075 0.00000 -0.14436 -0.14366 1.00333 D26 -0.84415 -0.00239 0.00000 -0.14712 -0.14711 -0.99126 D27 1.07852 -0.00094 0.00000 -0.12502 -0.12384 0.95468 D28 -3.07838 -0.00052 0.00000 -0.14559 -0.14494 3.05987 D29 2.98297 -0.00045 0.00000 -0.03351 -0.03448 2.94849 D30 -0.00739 0.00028 0.00000 -0.02677 -0.02676 -0.03415 D31 -0.57542 -0.00156 0.00000 -0.02498 -0.02515 -0.60057 D32 2.71740 -0.00084 0.00000 -0.01824 -0.01743 2.69997 D33 1.21173 -0.00036 0.00000 -0.01616 -0.01833 1.19340 D34 -1.77863 0.00036 0.00000 -0.00942 -0.01061 -1.78924 D35 2.70211 -0.00017 0.00000 0.03267 0.03206 2.73416 D36 -1.57668 0.00045 0.00000 0.03740 0.03686 -1.53982 D37 0.53934 -0.00085 0.00000 0.02594 0.02618 0.56552 D38 -0.84971 -0.00039 0.00000 0.04798 0.04798 -0.80173 D39 1.15468 0.00023 0.00000 0.05272 0.05278 1.20747 D40 -3.01249 -0.00107 0.00000 0.04125 0.04210 -2.97038 D41 0.92927 0.00011 0.00000 0.05791 0.05911 0.98838 D42 2.93367 0.00073 0.00000 0.06264 0.06391 2.99758 D43 -1.23350 -0.00056 0.00000 0.05117 0.05323 -1.18027 D44 -2.81660 0.00121 0.00000 -0.11232 -0.11152 -2.92813 D45 -0.84642 0.00332 0.00000 -0.12490 -0.12449 -0.97091 D46 1.37501 0.00151 0.00000 -0.12530 -0.12607 1.24894 D47 1.37917 -0.00129 0.00000 -0.12824 -0.12765 1.25152 D48 -2.93383 0.00082 0.00000 -0.14083 -0.14062 -3.07445 D49 -0.71240 -0.00099 0.00000 -0.14122 -0.14220 -0.85460 D50 -0.68403 -0.00043 0.00000 -0.12587 -0.12543 -0.80946 D51 1.28615 0.00169 0.00000 -0.13845 -0.13840 1.14776 D52 -2.77561 -0.00013 0.00000 -0.13885 -0.13997 -2.91558 D53 0.05584 -0.00032 0.00000 -0.02967 -0.02980 0.02605 D54 2.22859 -0.00029 0.00000 -0.03455 -0.03509 2.19350 D55 -2.00884 -0.00034 0.00000 -0.04286 -0.04324 -2.05208 D56 -2.11959 0.00047 0.00000 -0.02939 -0.02902 -2.14861 D57 0.05316 0.00049 0.00000 -0.03428 -0.03431 0.01885 D58 2.09892 0.00045 0.00000 -0.04259 -0.04246 2.05645 D59 2.15256 -0.00067 0.00000 -0.03951 -0.03920 2.11336 D60 -1.95788 -0.00064 0.00000 -0.04440 -0.04449 -2.00237 D61 0.08788 -0.00069 0.00000 -0.05271 -0.05265 0.03523 D62 1.96173 0.00095 0.00000 -0.01470 -0.01778 1.94395 D63 -0.00707 0.00080 0.00000 -0.00485 -0.00407 -0.01114 D64 -2.55497 -0.00025 0.00000 -0.08364 -0.08554 -2.64051 D65 -1.17576 0.00011 0.00000 -0.02219 -0.02441 -1.20016 D66 3.13863 -0.00005 0.00000 -0.01234 -0.01070 3.12793 D67 0.59073 -0.00110 0.00000 -0.09113 -0.09217 0.49856 D68 0.00402 -0.00050 0.00000 0.01213 0.01080 0.01482 D69 -3.14082 0.00017 0.00000 0.01808 0.01604 -3.12478 D70 -0.23097 0.00159 0.00000 0.15062 0.15183 -0.07914 D71 -1.98733 0.00081 0.00000 0.07077 0.07082 -1.91650 D72 1.57061 0.00112 0.00000 0.15292 0.15263 1.72324 D73 1.76348 0.00001 0.00000 0.07581 0.07702 1.84050 D74 0.00713 -0.00076 0.00000 -0.00404 -0.00399 0.00314 D75 -2.71812 -0.00046 0.00000 0.07811 0.07782 -2.64031 D76 -2.02884 0.00219 0.00000 0.17645 0.17768 -1.85116 D77 2.49799 0.00142 0.00000 0.09660 0.09667 2.59466 D78 -0.22726 0.00172 0.00000 0.17876 0.17848 -0.04878 D79 -1.92581 0.00144 0.00000 -0.03168 -0.02856 -1.95437 D80 1.17764 0.00161 0.00000 0.00000 0.00249 1.18012 D81 -0.00500 0.00051 0.00000 0.01169 0.01084 0.00584 D82 3.09844 0.00069 0.00000 0.04337 0.04188 3.14033 D83 2.74155 -0.00041 0.00000 -0.06063 -0.05965 2.68190 D84 -0.43819 -0.00023 0.00000 -0.02895 -0.02861 -0.46680 D85 0.00048 -0.00001 0.00000 -0.01463 -0.01330 -0.01281 D86 -3.11106 -0.00013 0.00000 -0.03942 -0.03772 3.13441 Item Value Threshold Converged? Maximum Force 0.032994 0.000450 NO RMS Force 0.004442 0.000300 NO Maximum Displacement 0.331940 0.001800 NO RMS Displacement 0.080956 0.001200 NO Predicted change in Energy=-5.418045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585237 2.207312 2.348572 2 6 0 -2.681763 1.628462 1.077528 3 6 0 -0.736460 0.725526 2.732913 4 6 0 -1.572007 1.741560 3.202224 5 1 0 -3.182940 3.095297 2.596925 6 1 0 -1.345602 2.260622 4.144375 7 1 0 0.174058 0.465538 3.296759 8 1 0 -3.320589 2.070758 0.295585 9 6 0 -1.275081 -0.328076 1.830908 10 1 0 -0.451701 -0.791416 1.223895 11 1 0 -1.679391 -1.154100 2.481564 12 6 0 -2.382510 0.175320 0.914148 13 1 0 -2.131292 -0.049647 -0.157115 14 1 0 -3.332246 -0.382921 1.148296 15 6 0 0.962773 1.015831 0.394966 16 6 0 0.217642 1.985663 1.247373 17 6 0 -0.817471 2.512521 0.447295 18 6 0 -0.716012 1.869310 -0.890371 19 8 0 0.363304 0.964647 -0.881223 20 1 0 0.737531 2.518620 2.047282 21 1 0 -1.263604 3.505376 0.550277 22 8 0 1.928984 0.298656 0.557910 23 8 0 -1.340013 1.952782 -1.929580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399977 0.000000 3 C 2.400289 2.709205 0.000000 4 C 1.404380 2.399726 1.396681 0.000000 5 H 1.098838 2.170564 3.408749 2.189542 0.000000 6 H 2.182761 3.404482 2.172510 1.099241 2.543048 7 H 3.398020 3.799091 1.102070 2.164696 4.321438 8 H 2.184981 1.102342 3.798412 3.407999 2.522854 9 C 2.900461 2.524753 1.487884 2.500413 3.993268 10 H 3.848279 3.293996 2.158549 3.403651 4.944838 11 H 3.483868 3.273946 2.117850 2.985922 4.509029 12 C 2.495529 1.492604 2.513983 2.888826 3.463913 13 H 3.402705 2.154858 3.301319 3.847906 4.310612 14 H 2.950931 2.115136 3.236938 3.439547 3.770785 15 C 4.221917 3.758171 2.904766 3.851298 5.134174 16 C 3.019586 2.926258 2.169121 2.661554 3.823157 17 C 2.614001 2.157391 2.902406 2.958604 3.248997 18 C 3.754864 2.791919 3.799585 4.183107 4.444099 19 O 4.546393 3.681004 3.785318 4.585146 5.404908 20 H 3.350892 3.663929 2.420316 2.696605 4.000595 21 H 2.581772 2.410803 3.573422 3.199841 2.835627 22 O 5.218010 4.826735 3.466619 4.618583 6.173374 23 O 4.462953 3.308802 4.858937 5.141386 5.019060 6 7 8 9 10 6 H 0.000000 7 H 2.500028 0.000000 8 H 4.330104 4.878148 0.000000 9 C 3.472529 2.208743 3.506525 0.000000 10 H 4.317777 2.503653 4.157441 1.122989 0.000000 11 H 3.812700 2.592883 4.227498 1.126559 1.794573 12 C 3.982214 3.506723 2.203473 1.523239 2.181409 13 H 4.945449 4.184412 2.472950 2.182397 2.297484 14 H 4.462237 4.198803 2.597651 2.168155 2.910347 15 C 4.575606 3.057008 4.412475 2.979263 2.440083 16 C 3.303324 2.551992 3.664999 2.814627 2.856702 17 C 3.743097 3.645917 2.546325 3.192613 3.413634 18 C 5.089025 4.504981 2.868954 3.542093 3.408731 19 O 5.464114 4.211942 4.022366 3.422147 2.859984 20 H 2.967120 2.468570 4.442675 3.493008 3.612282 21 H 3.804428 4.341733 2.520751 4.041719 4.424406 22 O 5.237838 3.257133 5.546816 3.504190 2.701750 23 O 6.081753 5.640827 2.981268 4.398613 4.273655 11 12 13 14 15 11 H 0.000000 12 C 2.172217 0.000000 13 H 2.895972 1.123087 0.000000 14 H 2.259259 1.126258 1.804843 0.000000 15 C 4.005436 3.488113 3.318626 4.579432 0.000000 16 C 3.870410 3.185777 3.410655 4.268690 1.490770 17 C 4.280802 2.851281 2.942132 3.898599 2.326390 18 C 4.630232 2.983807 2.494610 4.009163 2.280095 19 O 4.468783 3.374298 2.788572 4.426282 1.410901 20 H 4.418030 4.063214 4.436836 5.078406 2.244830 21 H 5.060974 3.531802 3.727127 4.444745 3.343458 22 O 4.339506 4.327944 4.137441 5.337943 1.214271 23 O 5.406115 3.511831 2.788813 4.347162 3.403559 16 17 18 19 20 16 C 0.000000 17 C 1.410377 0.000000 18 C 2.335636 1.487738 0.000000 19 O 2.365294 2.356927 1.408340 0.000000 20 H 1.092786 2.231150 3.341287 3.336319 0.000000 21 H 2.233732 1.093344 2.247674 3.339360 2.686867 22 O 2.500009 3.529369 3.400069 2.228452 2.926778 23 O 3.538418 2.497177 1.215031 2.230864 4.522366 21 22 23 21 H 0.000000 22 O 4.525011 0.000000 23 O 2.926786 4.428327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293701 -0.754101 -0.648552 2 6 0 -1.337789 -1.344187 0.186893 3 6 0 -1.414290 1.361314 0.067715 4 6 0 -2.326932 0.648404 -0.713029 5 1 0 -2.882283 -1.375267 -1.337877 6 1 0 -2.942407 1.163947 -1.463854 7 1 0 -1.288664 2.444180 -0.094082 8 1 0 -1.129259 -2.425671 0.141431 9 6 0 -1.008347 0.844040 1.402420 10 1 0 -0.010132 1.260806 1.704045 11 1 0 -1.746796 1.239425 2.155746 12 6 0 -0.984654 -0.677299 1.474691 13 1 0 0.019006 -1.032940 1.831777 14 1 0 -1.739512 -1.018332 2.237804 15 6 0 1.464888 1.123794 -0.234911 16 6 0 0.308046 0.715883 -1.082093 17 6 0 0.283961 -0.694285 -1.078765 18 6 0 1.416213 -1.155778 -0.231183 19 8 0 2.099959 -0.030834 0.269230 20 1 0 -0.014843 1.355787 -1.906986 21 1 0 -0.099652 -1.329621 -1.881628 22 8 0 1.952733 2.185867 0.094425 23 8 0 1.846079 -2.241161 0.105658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229662 0.8710712 0.6696646 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 469.9016953148 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) = -0.496395088649E-01 A.U. after 16 cycles Convg = 0.2441D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006706350 -0.005481663 0.002058163 2 6 0.003155780 -0.001029231 0.003360638 3 6 0.002623464 0.002773177 -0.000925841 4 6 -0.008016019 0.002327389 -0.007329623 5 1 0.001384305 0.000178009 0.001352351 6 1 -0.000707090 0.000382922 -0.000617678 7 1 0.000222538 -0.001015561 -0.000166067 8 1 -0.000393063 0.000650900 0.001055058 9 6 -0.001959723 -0.000016257 -0.000208739 10 1 0.000889846 0.000807301 -0.000284641 11 1 -0.000410960 0.000231999 0.000029034 12 6 0.000193834 0.001485725 0.000798955 13 1 0.000564287 0.000228056 -0.000132235 14 1 0.000035241 -0.000257892 -0.000652943 15 6 -0.011002922 0.006103091 -0.000105014 16 6 -0.000199997 -0.000158867 0.000459612 17 6 -0.004238247 0.001285399 -0.000940108 18 6 0.005442547 -0.001483896 0.010279809 19 8 0.000488495 -0.000217079 0.000422279 20 1 -0.000274285 -0.000446486 0.000646430 21 1 0.000999476 0.000385989 -0.000521227 22 8 0.010658518 -0.007720766 0.002033042 23 8 -0.006162374 0.000987742 -0.010611258 ------------------------------------------------------------------- Cartesian Forces: Max 0.011002922 RMS 0.003622535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013313987 RMS 0.001795744 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13485 -0.00031 0.00306 0.00667 0.00976 Eigenvalues --- 0.00993 0.01193 0.01400 0.01844 0.02060 Eigenvalues --- 0.02566 0.02650 0.02842 0.03030 0.03319 Eigenvalues --- 0.03398 0.03489 0.03676 0.03777 0.03880 Eigenvalues --- 0.03899 0.04156 0.04212 0.04496 0.05350 Eigenvalues --- 0.05533 0.06443 0.06975 0.07325 0.07732 Eigenvalues --- 0.08547 0.08942 0.10266 0.10434 0.11206 Eigenvalues --- 0.11693 0.13016 0.13070 0.15688 0.20429 Eigenvalues --- 0.27543 0.29477 0.30283 0.30902 0.31774 Eigenvalues --- 0.31963 0.32242 0.32349 0.32450 0.33078 Eigenvalues --- 0.34389 0.36125 0.37291 0.38017 0.38817 Eigenvalues --- 0.40208 0.43961 0.47169 0.48244 0.54976 Eigenvalues --- 0.63815 0.81136 1.01303 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.58290 0.54929 0.22163 -0.18709 -0.16613 R1 D84 D75 D83 D72 1 -0.14726 0.14587 -0.14112 0.13978 -0.10850 RFO step: Lambda0=1.423621958D-04 Lambda=-2.29335348D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11836554 RMS(Int)= 0.00590273 Iteration 2 RMS(Cart)= 0.00732758 RMS(Int)= 0.00120334 Iteration 3 RMS(Cart)= 0.00002149 RMS(Int)= 0.00120318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64557 -0.00277 0.00000 -0.01730 -0.01762 2.62795 R2 2.65389 -0.00981 0.00000 -0.02849 -0.02918 2.62471 R3 2.07650 -0.00030 0.00000 0.00045 0.00045 2.07695 R4 2.08313 -0.00026 0.00000 -0.00461 -0.00461 2.07851 R5 2.82061 -0.00187 0.00000 -0.02090 -0.02013 2.80048 R6 4.07688 -0.00196 0.00000 0.07671 0.07613 4.15301 R7 2.63934 -0.00040 0.00000 -0.00596 -0.00629 2.63305 R8 2.08261 0.00034 0.00000 0.00302 0.00302 2.08564 R9 2.81169 -0.00094 0.00000 0.01392 0.01430 2.82599 R10 4.09904 -0.00341 0.00000 -0.01086 -0.01075 4.08829 R11 2.07727 -0.00049 0.00000 0.00245 0.00245 2.07972 R12 2.12214 0.00047 0.00000 0.00541 0.00541 2.12755 R13 2.12889 -0.00001 0.00000 -0.00345 -0.00345 2.12543 R14 2.87850 -0.00206 0.00000 -0.00786 -0.00635 2.87215 R15 2.12233 0.00021 0.00000 0.00037 0.00037 2.12270 R16 2.12832 -0.00004 0.00000 0.00204 0.00204 2.13035 R17 2.81715 -0.00079 0.00000 -0.01518 -0.01497 2.80217 R18 2.66622 0.00055 0.00000 -0.00752 -0.00776 2.65845 R19 2.29464 0.01331 0.00000 0.02972 0.02972 2.32436 R20 2.66523 0.00005 0.00000 0.02502 0.02463 2.68985 R21 2.06507 0.00012 0.00000 -0.00032 -0.00032 2.06475 R22 2.81142 0.00024 0.00000 -0.00189 -0.00186 2.80956 R23 2.06612 -0.00011 0.00000 -0.00633 -0.00633 2.05979 R24 2.66138 0.00145 0.00000 0.00567 0.00531 2.66668 R25 2.29608 0.01231 0.00000 0.02638 0.02638 2.32246 A1 2.05385 0.00120 0.00000 -0.00611 -0.00663 2.04722 A2 2.09651 0.00129 0.00000 0.05237 0.05262 2.14912 A3 2.12124 -0.00247 0.00000 -0.04669 -0.04653 2.07470 A4 2.11540 0.00015 0.00000 -0.02496 -0.02539 2.09001 A5 2.08070 -0.00006 0.00000 -0.00010 -0.00083 2.07987 A6 1.60701 0.00042 0.00000 0.02551 0.02604 1.63305 A7 2.01437 -0.00009 0.00000 0.03300 0.03418 2.04855 A8 1.70031 -0.00048 0.00000 -0.05445 -0.05297 1.64734 A9 1.76575 0.00006 0.00000 0.00631 0.00371 1.76946 A10 2.08743 0.00130 0.00000 0.03002 0.02995 2.11737 A11 2.09702 -0.00107 0.00000 -0.00030 -0.00215 2.09487 A12 1.64150 0.00010 0.00000 -0.03520 -0.03488 1.60663 A13 2.02884 -0.00024 0.00000 -0.01984 -0.01817 2.01067 A14 1.69515 -0.00009 0.00000 0.02802 0.02915 1.72430 A15 1.72685 0.00002 0.00000 -0.01576 -0.01761 1.70924 A16 2.05853 0.00118 0.00000 0.02241 0.02187 2.08040 A17 2.10945 -0.00146 0.00000 -0.01185 -0.01173 2.09772 A18 2.10400 0.00029 0.00000 -0.01193 -0.01164 2.09235 A19 1.93310 -0.00060 0.00000 -0.02546 -0.02413 1.90898 A20 1.87444 0.00051 0.00000 0.01490 0.01604 1.89047 A21 1.97581 -0.00055 0.00000 0.01437 0.01003 1.98584 A22 1.84710 0.00030 0.00000 0.00344 0.00294 1.85004 A23 1.92207 0.00081 0.00000 -0.00999 -0.00877 1.91329 A24 1.90604 -0.00044 0.00000 0.00315 0.00415 1.91019 A25 1.98408 -0.00044 0.00000 -0.01283 -0.01667 1.96741 A26 1.92226 -0.00001 0.00000 0.01651 0.01780 1.94006 A27 1.86579 0.00037 0.00000 -0.00571 -0.00476 1.86103 A28 1.92331 0.00042 0.00000 0.00463 0.00584 1.92915 A29 1.90091 -0.00023 0.00000 -0.00243 -0.00147 1.89944 A30 1.86256 -0.00010 0.00000 -0.00004 -0.00059 1.86197 A31 1.90543 -0.00077 0.00000 -0.00141 -0.00135 1.90409 A32 2.35354 0.00006 0.00000 -0.00262 -0.00266 2.35088 A33 2.02421 0.00071 0.00000 0.00404 0.00401 2.02822 A34 1.80648 -0.00137 0.00000 -0.11469 -0.11218 1.69430 A35 1.85740 0.00010 0.00000 0.03141 0.02685 1.88426 A36 1.56208 0.00023 0.00000 0.02589 0.02651 1.58858 A37 1.86032 0.00098 0.00000 0.01139 0.01083 1.87115 A38 2.09212 0.00000 0.00000 0.00339 0.00220 2.09432 A39 2.19225 -0.00050 0.00000 0.01092 0.01163 2.20388 A40 1.89170 -0.00117 0.00000 -0.03495 -0.03865 1.85305 A41 1.71573 -0.00006 0.00000 0.01303 0.01334 1.72907 A42 1.56279 0.00122 0.00000 0.02244 0.02405 1.58685 A43 1.87392 0.00004 0.00000 -0.01869 -0.01911 1.85481 A44 2.19601 -0.00068 0.00000 -0.00572 -0.00413 2.19188 A45 2.10032 0.00063 0.00000 0.02558 0.02470 2.12502 A46 1.90090 -0.00089 0.00000 0.00777 0.00735 1.90826 A47 2.35222 0.00049 0.00000 0.00652 0.00637 2.35860 A48 2.03004 0.00040 0.00000 -0.01454 -0.01479 2.01526 A49 1.88409 0.00065 0.00000 0.00148 0.00071 1.88480 D1 -2.93727 -0.00007 0.00000 0.04495 0.04552 -2.89176 D2 0.62303 -0.00006 0.00000 0.01533 0.01532 0.63835 D3 -1.19257 -0.00036 0.00000 -0.00691 -0.00420 -1.19677 D4 0.04385 -0.00020 0.00000 0.03743 0.03705 0.08090 D5 -2.67903 -0.00019 0.00000 0.00781 0.00685 -2.67218 D6 1.78855 -0.00049 0.00000 -0.01443 -0.01267 1.77589 D7 -0.00974 0.00021 0.00000 0.02049 0.02043 0.01069 D8 2.97238 0.00028 0.00000 0.00983 0.00906 2.98144 D9 -2.98845 -0.00003 0.00000 0.01843 0.01903 -2.96943 D10 -0.00633 0.00004 0.00000 0.00777 0.00766 0.00133 D11 -0.60828 0.00054 0.00000 -0.10629 -0.10576 -0.71404 D12 -2.77631 0.00032 0.00000 -0.11576 -0.11482 -2.89113 D13 1.48979 0.00024 0.00000 -0.12102 -0.12063 1.36916 D14 2.92855 0.00049 0.00000 -0.12121 -0.12160 2.80694 D15 0.76052 0.00027 0.00000 -0.13068 -0.13067 0.62986 D16 -1.25657 0.00020 0.00000 -0.13594 -0.13647 -1.39304 D17 1.11583 0.00105 0.00000 -0.07243 -0.07296 1.04287 D18 -1.05219 0.00083 0.00000 -0.08189 -0.08202 -1.13421 D19 -3.06929 0.00075 0.00000 -0.08715 -0.08782 3.12608 D20 1.10892 -0.00106 0.00000 -0.12419 -0.12238 0.98654 D21 3.05486 -0.00138 0.00000 -0.14925 -0.14876 2.90610 D22 -1.12314 -0.00054 0.00000 -0.11862 -0.11797 -1.24110 D23 -3.04780 -0.00089 0.00000 -0.15179 -0.15052 3.08486 D24 -1.10186 -0.00121 0.00000 -0.17685 -0.17690 -1.27876 D25 1.00333 -0.00037 0.00000 -0.14622 -0.14611 0.85722 D26 -0.99126 -0.00111 0.00000 -0.13145 -0.12896 -1.12022 D27 0.95468 -0.00143 0.00000 -0.15652 -0.15534 0.79934 D28 3.05987 -0.00059 0.00000 -0.12589 -0.12454 2.93533 D29 2.94849 0.00013 0.00000 0.03128 0.03023 2.97872 D30 -0.03415 0.00023 0.00000 0.04192 0.04159 0.00743 D31 -0.60057 0.00008 0.00000 0.05424 0.05421 -0.54636 D32 2.69997 0.00017 0.00000 0.06488 0.06557 2.76554 D33 1.19340 -0.00006 0.00000 0.01414 0.01224 1.20564 D34 -1.78924 0.00004 0.00000 0.02478 0.02359 -1.76565 D35 2.73416 -0.00050 0.00000 -0.16940 -0.16991 2.56425 D36 -1.53982 -0.00017 0.00000 -0.17022 -0.17024 -1.71007 D37 0.56552 -0.00071 0.00000 -0.14721 -0.14726 0.41825 D38 -0.80173 -0.00020 0.00000 -0.13610 -0.13668 -0.93841 D39 1.20747 0.00013 0.00000 -0.13692 -0.13701 1.07046 D40 -2.97038 -0.00041 0.00000 -0.11391 -0.11403 -3.08441 D41 0.98838 -0.00035 0.00000 -0.11784 -0.11754 0.87084 D42 2.99758 -0.00002 0.00000 -0.11866 -0.11787 2.87971 D43 -1.18027 -0.00056 0.00000 -0.09565 -0.09489 -1.27516 D44 -2.92813 0.00094 0.00000 -0.08694 -0.08747 -3.01559 D45 -0.97091 0.00149 0.00000 -0.11009 -0.11243 -1.08334 D46 1.24894 0.00107 0.00000 -0.08238 -0.08276 1.16618 D47 1.25152 -0.00039 0.00000 -0.11535 -0.11549 1.13603 D48 -3.07445 0.00016 0.00000 -0.13849 -0.14046 3.06828 D49 -0.85460 -0.00027 0.00000 -0.11079 -0.11078 -0.96538 D50 -0.80946 -0.00013 0.00000 -0.09808 -0.09949 -0.90896 D51 1.14776 0.00042 0.00000 -0.12123 -0.12446 1.02329 D52 -2.91558 0.00000 0.00000 -0.09352 -0.09478 -3.01036 D53 0.02605 -0.00023 0.00000 0.15370 0.15361 0.17966 D54 2.19350 -0.00024 0.00000 0.16958 0.16919 2.36270 D55 -2.05208 -0.00026 0.00000 0.17075 0.17095 -1.88113 D56 -2.14861 0.00033 0.00000 0.18429 0.18463 -1.96398 D57 0.01885 0.00032 0.00000 0.20017 0.20021 0.21906 D58 2.05645 0.00030 0.00000 0.20135 0.20196 2.25842 D59 2.11336 -0.00024 0.00000 0.18397 0.18367 2.29703 D60 -2.00237 -0.00025 0.00000 0.19985 0.19925 -1.80312 D61 0.03523 -0.00027 0.00000 0.20102 0.20101 0.23624 D62 1.94395 0.00031 0.00000 -0.01730 -0.02005 1.92390 D63 -0.01114 0.00040 0.00000 -0.00851 -0.00803 -0.01916 D64 -2.64051 -0.00026 0.00000 -0.05523 -0.05550 -2.69600 D65 -1.20016 0.00009 0.00000 -0.01399 -0.01624 -1.21640 D66 3.12793 0.00018 0.00000 -0.00519 -0.00421 3.12372 D67 0.49856 -0.00048 0.00000 -0.05192 -0.05168 0.44688 D68 0.01482 -0.00031 0.00000 -0.03042 -0.03132 -0.01650 D69 -3.12478 -0.00013 0.00000 -0.03302 -0.03434 3.12407 D70 -0.07914 0.00024 0.00000 0.14490 0.14421 0.06507 D71 -1.91650 0.00077 0.00000 0.15268 0.15230 -1.76420 D72 1.72324 0.00056 0.00000 0.14328 0.14270 1.86594 D73 1.84050 -0.00085 0.00000 0.03395 0.03358 1.87408 D74 0.00314 -0.00032 0.00000 0.04173 0.04167 0.04480 D75 -2.64031 -0.00053 0.00000 0.03233 0.03207 -2.60824 D76 -1.85116 0.00008 0.00000 0.08130 0.08131 -1.76985 D77 2.59466 0.00062 0.00000 0.08908 0.08940 2.68406 D78 -0.04878 0.00041 0.00000 0.07969 0.07980 0.03102 D79 -1.95437 0.00142 0.00000 -0.02396 -0.02036 -1.97472 D80 1.18012 0.00114 0.00000 -0.07012 -0.06737 1.11276 D81 0.00584 0.00014 0.00000 -0.06208 -0.06241 -0.05658 D82 3.14033 -0.00014 0.00000 -0.10824 -0.10942 3.03090 D83 2.68190 -0.00010 0.00000 -0.06300 -0.06241 2.61949 D84 -0.46680 -0.00038 0.00000 -0.10915 -0.10942 -0.57622 D85 -0.01281 0.00011 0.00000 0.05631 0.05779 0.04498 D86 3.13441 0.00033 0.00000 0.09279 0.09444 -3.05434 Item Value Threshold Converged? Maximum Force 0.013314 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.594070 0.001800 NO RMS Displacement 0.118407 0.001200 NO Predicted change in Energy=-1.946302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571801 2.205758 2.383775 2 6 0 -2.711204 1.660150 1.112244 3 6 0 -0.725565 0.702046 2.682118 4 6 0 -1.554289 1.703158 3.184531 5 1 0 -3.115559 3.101173 2.716235 6 1 0 -1.302865 2.197351 4.135186 7 1 0 0.182586 0.384099 3.222728 8 1 0 -3.332841 2.172776 0.363537 9 6 0 -1.260939 -0.289057 1.698522 10 1 0 -0.442751 -0.585898 0.984379 11 1 0 -1.540282 -1.224976 2.256236 12 6 0 -2.464011 0.212124 0.916560 13 1 0 -2.357127 -0.037253 -0.173464 14 1 0 -3.385240 -0.324774 1.282570 15 6 0 0.984596 1.049389 0.531687 16 6 0 0.189372 2.060793 1.268920 17 6 0 -0.825785 2.524149 0.385265 18 6 0 -0.676559 1.739464 -0.868703 19 8 0 0.444224 0.889305 -0.757280 20 1 0 0.647355 2.629044 2.082034 21 1 0 -1.261942 3.523071 0.388410 22 8 0 1.965600 0.357335 0.799238 23 8 0 -1.314600 1.638414 -1.914223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390651 0.000000 3 C 2.399738 2.706516 0.000000 4 C 1.388938 2.373747 1.393351 0.000000 5 H 1.099077 2.193818 3.386597 2.147397 0.000000 6 H 2.162802 3.377896 2.163474 1.100539 2.473090 7 H 3.407189 3.802167 1.103671 2.181309 4.303114 8 H 2.159081 1.099901 3.786391 3.367759 2.538567 9 C 2.900351 2.499280 1.495451 2.502638 3.996125 10 H 3.779485 3.194833 2.149675 3.363920 4.872137 11 H 3.584723 3.317187 2.135077 3.071791 4.626950 12 C 2.477684 1.481951 2.525750 2.862599 3.465538 13 H 3.408322 2.158609 3.370891 3.866486 4.333047 14 H 2.877139 2.103155 3.175998 3.329016 3.723605 15 C 4.173174 3.790647 2.769414 3.729736 5.078714 16 C 2.981274 2.932303 2.163431 2.614923 3.754955 17 C 2.672824 2.197680 2.933537 3.006765 3.318048 18 C 3.793150 2.840814 3.699590 4.147341 4.544750 19 O 4.549251 3.747806 3.637710 4.493806 5.443319 20 H 3.260857 3.627556 2.440970 2.630590 3.845080 21 H 2.726266 2.468759 3.675184 3.349007 3.005439 22 O 5.149314 4.864955 3.302489 4.459874 6.084546 23 O 4.513892 3.333238 4.727589 5.104796 5.179214 6 7 8 9 10 6 H 0.000000 7 H 2.515359 0.000000 8 H 4.283310 4.871609 0.000000 9 C 3.481568 2.204565 3.483617 0.000000 10 H 4.291137 2.518362 4.043309 1.125853 0.000000 11 H 3.911412 2.547843 4.282558 1.124732 1.797391 12 C 3.955875 3.514608 2.214692 1.519879 2.174150 13 H 4.966829 4.261667 2.474796 2.183888 2.303573 14 H 4.339910 4.122633 2.661790 2.164936 2.969064 15 C 4.419899 2.885747 4.464362 2.862755 2.217298 16 C 3.234332 2.574629 3.638440 2.794595 2.735967 17 C 3.794247 3.694296 2.531653 3.134986 3.190305 18 C 5.063678 4.394878 2.960069 3.323710 2.982598 19 O 5.357195 4.020467 4.143639 3.213578 2.448740 20 H 2.864464 2.560659 4.359286 3.507704 3.567777 21 H 3.974612 4.469135 2.472355 4.030970 4.232007 22 O 5.019669 3.008847 5.617752 3.411318 2.593091 23 O 6.075188 5.495739 3.089827 4.095113 3.756272 11 12 13 14 15 11 H 0.000000 12 C 2.171006 0.000000 13 H 2.825132 1.123283 0.000000 14 H 2.272061 1.127335 1.805469 0.000000 15 C 3.810749 3.569598 3.584012 4.641940 0.000000 16 C 3.842236 3.253027 3.600963 4.297554 1.482846 17 C 4.250527 2.882971 3.036111 3.933488 2.339623 18 C 4.393082 2.952104 2.542517 4.028152 2.279634 19 O 4.182072 3.423178 3.007810 4.505526 1.406792 20 H 4.435040 4.108581 4.606879 5.062214 2.238888 21 H 5.109814 3.561781 3.767100 4.484844 3.344632 22 O 4.113120 4.433543 4.448350 5.415752 1.229997 23 O 5.063859 3.371762 2.631532 4.284990 3.408185 16 17 18 19 20 16 C 0.000000 17 C 1.423408 0.000000 18 C 2.328631 1.486753 0.000000 19 O 2.354320 2.364539 1.411148 0.000000 20 H 1.092617 2.249483 3.354244 3.336115 0.000000 21 H 2.240506 1.089995 2.259261 3.340708 2.704268 22 O 2.505465 3.557849 3.416623 2.240609 2.923012 23 O 3.545806 2.512193 1.228992 2.234534 4.560778 21 22 23 21 H 0.000000 22 O 4.539569 0.000000 23 O 2.976042 4.445644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363235 -0.492165 -0.686239 2 6 0 -1.476931 -1.280311 0.039848 3 6 0 -1.235120 1.407074 0.251308 4 6 0 -2.235724 0.885692 -0.566237 5 1 0 -3.039538 -0.897866 -1.451739 6 1 0 -2.806143 1.554077 -1.228860 7 1 0 -1.002416 2.485923 0.256153 8 1 0 -1.378402 -2.350036 -0.196290 9 6 0 -0.793751 0.654960 1.466170 10 1 0 0.303949 0.835771 1.639105 11 1 0 -1.323444 1.085348 2.360157 12 6 0 -1.059362 -0.839679 1.391757 13 1 0 -0.164095 -1.417128 1.747870 14 1 0 -1.907101 -1.093795 2.090074 15 6 0 1.473334 1.084656 -0.228248 16 6 0 0.320959 0.739067 -1.095100 17 6 0 0.259171 -0.681174 -1.167124 18 6 0 1.343613 -1.190530 -0.286796 19 8 0 2.075277 -0.100841 0.231454 20 1 0 -0.014966 1.440473 -1.862561 21 1 0 -0.109467 -1.257814 -2.015464 22 8 0 1.984296 2.136544 0.152987 23 8 0 1.695915 -2.299515 0.108749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194832 0.8938918 0.6835336 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4909813556 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) = -0.473040121934E-01 A.U. after 16 cycles Convg = 0.3681D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123404 0.003713875 0.000136706 2 6 -0.003573584 0.009641662 -0.005321007 3 6 -0.002459738 -0.003004803 -0.004688172 4 6 0.008545539 -0.004410545 0.010803888 5 1 -0.001642403 0.000618367 -0.003450902 6 1 -0.000344615 -0.000045282 0.000610956 7 1 -0.000762937 0.001692616 -0.000424594 8 1 -0.002683170 -0.001493111 -0.001656079 9 6 0.002891846 -0.001049414 0.002053763 10 1 -0.002274822 -0.003892162 0.001128669 11 1 -0.000577942 0.000621564 0.000757236 12 6 0.000377587 -0.003275351 0.000881172 13 1 0.001029585 0.000851347 0.000135930 14 1 -0.000332764 -0.000636772 -0.001092174 15 6 0.017575192 -0.007965865 0.001455044 16 6 -0.007073761 0.007249261 -0.005579304 17 6 0.010711277 -0.010006095 0.009583129 18 6 -0.010243750 -0.002679272 -0.013079418 19 8 -0.000648631 -0.000386767 -0.001254980 20 1 -0.001090330 0.000813227 -0.000227178 21 1 -0.001861496 -0.000544714 -0.000009416 22 8 -0.014308064 0.010631684 -0.004631614 23 8 0.009870385 0.003556553 0.013868344 ------------------------------------------------------------------- Cartesian Forces: Max 0.017575192 RMS 0.005679693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018400997 RMS 0.002656319 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13528 -0.00401 0.00292 0.00585 0.00950 Eigenvalues --- 0.01119 0.01188 0.01472 0.01854 0.02057 Eigenvalues --- 0.02564 0.02651 0.02829 0.03029 0.03333 Eigenvalues --- 0.03398 0.03485 0.03685 0.03784 0.03887 Eigenvalues --- 0.03942 0.04187 0.04276 0.04516 0.05365 Eigenvalues --- 0.06021 0.06466 0.06973 0.07341 0.07924 Eigenvalues --- 0.08503 0.08960 0.10263 0.10514 0.11204 Eigenvalues --- 0.12160 0.13027 0.13125 0.15577 0.20459 Eigenvalues --- 0.27555 0.29445 0.30297 0.30922 0.31776 Eigenvalues --- 0.31966 0.32241 0.32351 0.32442 0.33086 Eigenvalues --- 0.34434 0.36107 0.37286 0.38012 0.38779 Eigenvalues --- 0.40157 0.43872 0.47199 0.48221 0.55068 Eigenvalues --- 0.64222 0.82595 1.01363 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.58279 0.54954 0.22211 -0.18572 -0.16333 R1 D84 D75 D83 D72 1 -0.14956 0.14368 -0.14022 0.13863 -0.10944 RFO step: Lambda0=1.410373343D-04 Lambda=-5.00764310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07005202 RMS(Int)= 0.00298386 Iteration 2 RMS(Cart)= 0.00335370 RMS(Int)= 0.00135714 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00135712 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.00183 0.00000 0.01983 0.01996 2.64791 R2 2.62471 0.00804 0.00000 0.04046 0.03989 2.66461 R3 2.07695 0.00027 0.00000 -0.00223 -0.00223 2.07472 R4 2.07851 0.00195 0.00000 0.00475 0.00475 2.08326 R5 2.80048 0.00474 0.00000 0.01839 0.01803 2.81851 R6 4.15301 -0.00073 0.00000 -0.00262 -0.00220 4.15081 R7 2.63305 0.00019 0.00000 0.01997 0.01931 2.65236 R8 2.08564 -0.00132 0.00000 -0.00024 -0.00024 2.08539 R9 2.82599 0.00094 0.00000 -0.00323 -0.00264 2.82335 R10 4.08829 0.00499 0.00000 -0.07394 -0.07416 4.01413 R11 2.07972 0.00043 0.00000 -0.00155 -0.00155 2.07817 R12 2.12755 -0.00134 0.00000 -0.00604 -0.00604 2.12152 R13 2.12543 0.00000 0.00000 -0.00097 -0.00097 2.12446 R14 2.87215 0.00254 0.00000 0.00432 0.00462 2.87678 R15 2.12270 -0.00022 0.00000 -0.00140 -0.00140 2.12130 R16 2.13035 0.00022 0.00000 -0.00031 -0.00031 2.13004 R17 2.80217 0.00283 0.00000 0.04042 0.04044 2.84262 R18 2.65845 -0.00086 0.00000 0.00686 0.00574 2.66419 R19 2.32436 -0.01840 0.00000 -0.04024 -0.04024 2.28412 R20 2.68985 -0.00831 0.00000 -0.04983 -0.04838 2.64147 R21 2.06475 -0.00020 0.00000 0.00388 0.00388 2.06863 R22 2.80956 -0.00036 0.00000 -0.00475 -0.00416 2.80540 R23 2.05979 0.00025 0.00000 0.00464 0.00464 2.06443 R24 2.66668 -0.00223 0.00000 -0.00061 -0.00137 2.66532 R25 2.32246 -0.01721 0.00000 -0.03684 -0.03684 2.28561 A1 2.04722 0.00015 0.00000 0.00043 0.00074 2.04796 A2 2.14912 -0.00404 0.00000 -0.04379 -0.04398 2.10514 A3 2.07470 0.00385 0.00000 0.04461 0.04446 2.11917 A4 2.09001 0.00061 0.00000 0.02713 0.02605 2.11606 A5 2.07987 -0.00086 0.00000 -0.01572 -0.01586 2.06402 A6 1.63305 -0.00215 0.00000 -0.05921 -0.05771 1.57534 A7 2.04855 0.00013 0.00000 0.00186 0.00248 2.05103 A8 1.64734 0.00156 0.00000 -0.00555 -0.00497 1.64237 A9 1.76946 0.00097 0.00000 0.03222 0.03020 1.79966 A10 2.11737 -0.00248 0.00000 -0.06062 -0.06026 2.05711 A11 2.09487 0.00230 0.00000 0.03298 0.03285 2.12772 A12 1.60663 -0.00185 0.00000 -0.02514 -0.02566 1.58097 A13 2.01067 -0.00008 0.00000 0.00558 0.00385 2.01452 A14 1.72430 0.00065 0.00000 0.05925 0.05931 1.78361 A15 1.70924 0.00205 0.00000 0.02727 0.02671 1.73595 A16 2.08040 -0.00221 0.00000 -0.02107 -0.02177 2.05863 A17 2.09772 0.00080 0.00000 -0.00076 -0.00075 2.09697 A18 2.09235 0.00130 0.00000 0.01651 0.01656 2.10891 A19 1.90898 0.00193 0.00000 0.02285 0.02298 1.93196 A20 1.89047 -0.00031 0.00000 0.01973 0.02010 1.91057 A21 1.98584 -0.00068 0.00000 -0.01392 -0.01513 1.97071 A22 1.85004 -0.00093 0.00000 -0.03084 -0.03107 1.81897 A23 1.91329 -0.00130 0.00000 -0.01901 -0.01848 1.89481 A24 1.91019 0.00128 0.00000 0.02030 0.02068 1.93087 A25 1.96741 0.00049 0.00000 0.00580 0.00358 1.97099 A26 1.94006 0.00017 0.00000 -0.00972 -0.00893 1.93114 A27 1.86103 -0.00045 0.00000 -0.01146 -0.01091 1.85012 A28 1.92915 -0.00097 0.00000 0.00063 0.00138 1.93053 A29 1.89944 0.00071 0.00000 0.00063 0.00118 1.90062 A30 1.86197 0.00007 0.00000 0.01449 0.01411 1.87608 A31 1.90409 0.00083 0.00000 -0.00205 -0.00158 1.90251 A32 2.35088 0.00011 0.00000 -0.00114 -0.00157 2.34931 A33 2.02822 -0.00094 0.00000 0.00316 0.00268 2.03089 A34 1.69430 0.00221 0.00000 0.08267 0.08238 1.77668 A35 1.88426 -0.00037 0.00000 -0.02038 -0.02013 1.86413 A36 1.58858 -0.00031 0.00000 0.11099 0.11398 1.70256 A37 1.87115 -0.00071 0.00000 -0.01525 -0.01669 1.85446 A38 2.09432 -0.00031 0.00000 -0.04773 -0.05859 2.03573 A39 2.20388 0.00035 0.00000 -0.02699 -0.03234 2.17155 A40 1.85305 0.00318 0.00000 0.04072 0.03941 1.89246 A41 1.72907 0.00066 0.00000 0.01755 0.01646 1.74553 A42 1.58685 -0.00311 0.00000 -0.10895 -0.10858 1.47827 A43 1.85481 0.00103 0.00000 0.02765 0.02736 1.88217 A44 2.19188 0.00051 0.00000 0.02115 0.02154 2.21342 A45 2.12502 -0.00179 0.00000 -0.01876 -0.02110 2.10392 A46 1.90826 0.00152 0.00000 -0.00706 -0.00691 1.90134 A47 2.35860 -0.00141 0.00000 -0.00397 -0.00604 2.35255 A48 2.01526 -0.00002 0.00000 0.01521 0.01307 2.02833 A49 1.88480 -0.00267 0.00000 -0.00481 -0.00499 1.87981 D1 -2.89176 -0.00045 0.00000 0.04217 0.04266 -2.84910 D2 0.63835 -0.00014 0.00000 0.00373 0.00369 0.64204 D3 -1.19677 0.00019 0.00000 0.00481 0.00497 -1.19180 D4 0.08090 -0.00037 0.00000 0.05535 0.05555 0.13645 D5 -2.67218 -0.00007 0.00000 0.01691 0.01658 -2.65560 D6 1.77589 0.00027 0.00000 0.01799 0.01786 1.79375 D7 0.01069 0.00004 0.00000 0.01065 0.01069 0.02139 D8 2.98144 -0.00055 0.00000 -0.02313 -0.02315 2.95830 D9 -2.96943 0.00074 0.00000 0.00672 0.00660 -2.96282 D10 0.00133 0.00015 0.00000 -0.02706 -0.02724 -0.02592 D11 -0.71404 -0.00006 0.00000 -0.06726 -0.06740 -0.78145 D12 -2.89113 0.00072 0.00000 -0.06495 -0.06500 -2.95613 D13 1.36916 0.00080 0.00000 -0.07057 -0.07097 1.29819 D14 2.80694 0.00012 0.00000 -0.11050 -0.11033 2.69661 D15 0.62986 0.00090 0.00000 -0.10819 -0.10793 0.52193 D16 -1.39304 0.00098 0.00000 -0.11381 -0.11390 -1.50694 D17 1.04287 -0.00229 0.00000 -0.12286 -0.12263 0.92024 D18 -1.13421 -0.00152 0.00000 -0.12056 -0.12023 -1.25444 D19 3.12608 -0.00143 0.00000 -0.12617 -0.12620 2.99988 D20 0.98654 0.00007 0.00000 0.00973 0.00959 0.99612 D21 2.90610 0.00230 0.00000 0.05715 0.05793 2.96403 D22 -1.24110 -0.00007 0.00000 0.01843 0.01856 -1.22254 D23 3.08486 0.00061 0.00000 0.02907 0.02927 3.11413 D24 -1.27876 0.00283 0.00000 0.07648 0.07762 -1.20115 D25 0.85722 0.00047 0.00000 0.03776 0.03825 0.89547 D26 -1.12022 0.00137 0.00000 0.03592 0.03666 -1.08356 D27 0.79934 0.00359 0.00000 0.08333 0.08501 0.88435 D28 2.93533 0.00122 0.00000 0.04461 0.04564 2.98096 D29 2.97872 -0.00103 0.00000 0.07990 0.07899 3.05771 D30 0.00743 -0.00040 0.00000 0.11528 0.11483 0.12227 D31 -0.54636 -0.00185 0.00000 0.01398 0.01430 -0.53206 D32 2.76554 -0.00122 0.00000 0.04936 0.05014 2.81568 D33 1.20564 -0.00024 0.00000 0.03547 0.03447 1.24011 D34 -1.76565 0.00040 0.00000 0.07085 0.07032 -1.69533 D35 2.56425 0.00150 0.00000 -0.08518 -0.08535 2.47891 D36 -1.71007 0.00125 0.00000 -0.09890 -0.09875 -1.80882 D37 0.41825 0.00221 0.00000 -0.06786 -0.06775 0.35051 D38 -0.93841 0.00018 0.00000 -0.16180 -0.16231 -1.10072 D39 1.07046 -0.00007 0.00000 -0.17551 -0.17572 0.89474 D40 -3.08441 0.00089 0.00000 -0.14448 -0.14471 3.05407 D41 0.87084 0.00196 0.00000 -0.07898 -0.07893 0.79191 D42 2.87971 0.00171 0.00000 -0.09270 -0.09233 2.78737 D43 -1.27516 0.00266 0.00000 -0.06167 -0.06133 -1.33648 D44 -3.01559 -0.00290 0.00000 -0.04938 -0.04751 -3.06310 D45 -1.08334 -0.00289 0.00000 -0.03856 -0.03882 -1.12216 D46 1.16618 -0.00275 0.00000 -0.02594 -0.02867 1.13752 D47 1.13603 -0.00008 0.00000 0.00943 0.01217 1.14820 D48 3.06828 -0.00007 0.00000 0.02025 0.02085 3.08913 D49 -0.96538 0.00007 0.00000 0.03287 0.03101 -0.93437 D50 -0.90896 -0.00065 0.00000 -0.01705 -0.01577 -0.92473 D51 1.02329 -0.00064 0.00000 -0.00622 -0.00708 1.01621 D52 -3.01036 -0.00049 0.00000 0.00640 0.00307 -3.00729 D53 0.17966 -0.00032 0.00000 0.09625 0.09610 0.27575 D54 2.36270 -0.00047 0.00000 0.08828 0.08808 2.45077 D55 -1.88113 -0.00052 0.00000 0.10656 0.10672 -1.77441 D56 -1.96398 -0.00138 0.00000 0.09069 0.09058 -1.87340 D57 0.21906 -0.00153 0.00000 0.08272 0.08256 0.30161 D58 2.25842 -0.00158 0.00000 0.10100 0.10120 2.35962 D59 2.29703 -0.00025 0.00000 0.12701 0.12682 2.42385 D60 -1.80312 -0.00040 0.00000 0.11903 0.11880 -1.68432 D61 0.23624 -0.00045 0.00000 0.13732 0.13744 0.37368 D62 1.92390 -0.00049 0.00000 -0.04422 -0.04351 1.88039 D63 -0.01916 -0.00075 0.00000 -0.04988 -0.04871 -0.06787 D64 -2.69600 0.00040 0.00000 0.12583 0.12176 -2.57424 D65 -1.21640 -0.00039 0.00000 -0.01030 -0.00920 -1.22560 D66 3.12372 -0.00065 0.00000 -0.01596 -0.01439 3.10933 D67 0.44688 0.00050 0.00000 0.15975 0.15608 0.60296 D68 -0.01650 0.00071 0.00000 0.03408 0.03323 0.01672 D69 3.12407 0.00064 0.00000 0.00720 0.00596 3.13003 D70 0.06507 0.00072 0.00000 0.01131 0.01233 0.07740 D71 -1.76420 -0.00160 0.00000 -0.03398 -0.03363 -1.79783 D72 1.86594 -0.00058 0.00000 -0.08939 -0.08958 1.77636 D73 1.87408 0.00277 0.00000 0.08988 0.08983 1.96391 D74 0.04480 0.00045 0.00000 0.04459 0.04388 0.08868 D75 -2.60824 0.00147 0.00000 -0.01082 -0.01208 -2.62032 D76 -1.76985 0.00127 0.00000 -0.10689 -0.10616 -1.87602 D77 2.68406 -0.00105 0.00000 -0.15218 -0.15212 2.53194 D78 0.03102 -0.00003 0.00000 -0.20759 -0.20808 -0.17706 D79 -1.97472 -0.00410 0.00000 -0.08367 -0.08357 -2.05829 D80 1.11276 -0.00182 0.00000 0.02121 0.02127 1.13402 D81 -0.05658 -0.00015 0.00000 -0.02572 -0.02586 -0.08244 D82 3.03090 0.00214 0.00000 0.07917 0.07898 3.10988 D83 2.61949 -0.00037 0.00000 0.04009 0.03937 2.65887 D84 -0.57622 0.00191 0.00000 0.14497 0.14421 -0.43200 D85 0.04498 -0.00045 0.00000 -0.00663 -0.00670 0.03828 D86 -3.05434 -0.00218 0.00000 -0.08806 -0.08909 3.13975 Item Value Threshold Converged? Maximum Force 0.018401 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.288556 0.001800 NO RMS Displacement 0.069557 0.001200 NO Predicted change in Energy=-3.835789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564797 2.234438 2.352450 2 6 0 -2.734871 1.647481 1.091515 3 6 0 -0.749966 0.677892 2.663992 4 6 0 -1.540823 1.719403 3.173702 5 1 0 -3.106736 3.150930 2.620261 6 1 0 -1.251290 2.248893 4.093046 7 1 0 0.101472 0.330732 3.274188 8 1 0 -3.310244 2.152851 0.298507 9 6 0 -1.288145 -0.317645 1.688561 10 1 0 -0.511210 -0.582619 0.922713 11 1 0 -1.495401 -1.287188 2.218556 12 6 0 -2.533640 0.175050 0.965052 13 1 0 -2.509825 -0.129855 -0.115025 14 1 0 -3.440731 -0.303837 1.432348 15 6 0 1.061031 1.094414 0.512672 16 6 0 0.186031 2.021629 1.311051 17 6 0 -0.807168 2.471949 0.436623 18 6 0 -0.641597 1.750309 -0.850126 19 8 0 0.516918 0.948941 -0.779767 20 1 0 0.686500 2.649513 2.055092 21 1 0 -1.322287 3.434718 0.470958 22 8 0 2.061572 0.458583 0.748470 23 8 0 -1.234419 1.741061 -1.904333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401214 0.000000 3 C 2.411121 2.711574 0.000000 4 C 1.410050 2.401339 1.403568 0.000000 5 H 1.097897 2.176168 3.416458 2.192635 0.000000 6 H 2.180638 3.401749 2.182101 1.099719 2.534846 7 H 3.403335 3.813494 1.103543 2.153053 4.321312 8 H 2.186556 1.102412 3.784976 3.403744 2.535373 9 C 2.929798 2.512211 1.494054 2.533586 4.025711 10 H 3.767914 3.153809 2.162855 3.380290 4.853639 11 H 3.682850 3.379170 2.148400 3.154989 4.738634 12 C 2.483330 1.491490 2.514108 2.872081 3.453117 13 H 3.417797 2.159933 3.387106 3.895439 4.312962 14 H 2.838431 2.102867 3.117844 3.276502 3.668529 15 C 4.222685 3.879409 2.842776 3.773769 5.103084 16 C 2.949043 2.952939 2.124187 2.557897 3.719094 17 C 2.610760 2.196513 2.860609 2.931924 3.243039 18 C 3.766905 2.856980 3.675710 4.123197 4.481320 19 O 4.578237 3.816253 3.679394 4.523033 5.435054 20 H 3.291147 3.693011 2.514257 2.660332 3.867748 21 H 2.554313 2.361079 3.568898 3.208565 2.807899 22 O 5.208618 4.953486 3.409115 4.522020 6.120763 23 O 4.487041 3.351898 4.715359 5.087317 5.095611 6 7 8 9 10 6 H 0.000000 7 H 2.485928 0.000000 8 H 4.318221 4.880021 0.000000 9 C 3.517105 2.205820 3.482023 0.000000 10 H 4.314648 2.595963 3.963208 1.122658 0.000000 11 H 4.009634 2.506397 4.337523 1.124216 1.773206 12 C 3.966055 3.507159 2.226902 1.522325 2.160111 13 H 4.995019 4.303228 2.454064 2.186478 2.297032 14 H 4.288286 4.042556 2.708863 2.167824 2.986560 15 C 4.415736 3.021578 4.502688 2.982491 2.335062 16 C 3.139592 2.592334 3.642307 2.790684 2.723795 17 C 3.690044 3.669089 2.527111 3.095243 3.107131 18 C 5.005522 4.424626 2.933100 3.337572 2.933004 19 O 5.344225 4.121811 4.154425 3.309854 2.510212 20 H 2.840561 2.684251 4.393885 3.582960 3.628150 21 H 3.811920 4.418135 2.371686 3.945117 4.123218 22 O 5.036512 3.199623 5.650612 3.564675 2.780948 23 O 6.018865 5.530887 3.054690 4.141262 3.730243 11 12 13 14 15 11 H 0.000000 12 C 2.188002 0.000000 13 H 2.795366 1.122541 0.000000 14 H 2.317198 1.127170 1.814171 0.000000 15 C 3.888112 3.737852 3.826729 4.802788 0.000000 16 C 3.820870 3.305478 3.732320 4.309978 1.504248 17 C 4.216641 2.921591 3.157965 3.953747 2.322403 18 C 4.401383 3.058780 2.750576 4.155039 2.277358 19 O 4.247310 3.598500 3.281289 4.703817 1.409830 20 H 4.503891 4.204814 4.759285 5.113133 2.222086 21 H 5.037902 3.512398 3.802605 4.403279 3.340505 22 O 4.226219 4.609043 4.689302 5.596813 1.208703 23 O 5.122169 3.517632 2.885934 4.492534 3.395462 16 17 18 19 20 16 C 0.000000 17 C 1.397804 0.000000 18 C 2.330078 1.484554 0.000000 19 O 2.373113 2.356345 1.410424 0.000000 20 H 1.094671 2.209528 3.318538 3.310155 0.000000 21 H 2.231053 1.092452 2.246294 3.335577 2.676052 22 O 2.505447 3.518602 3.395760 2.227536 2.897975 23 O 3.526342 2.489340 1.209495 2.226945 4.493580 21 22 23 21 H 0.000000 22 O 4.514963 0.000000 23 O 2.918596 4.421048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345354 -0.395937 -0.788177 2 6 0 -1.556808 -1.236721 0.008490 3 6 0 -1.187799 1.437163 0.266959 4 6 0 -2.161247 0.994386 -0.642080 5 1 0 -2.965817 -0.809552 -1.593985 6 1 0 -2.623095 1.690810 -1.356972 7 1 0 -0.988086 2.521115 0.321473 8 1 0 -1.439753 -2.306479 -0.230735 9 6 0 -0.840758 0.658517 1.493935 10 1 0 0.262200 0.709103 1.697125 11 1 0 -1.309633 1.145813 2.392023 12 6 0 -1.250178 -0.804882 1.402777 13 1 0 -0.463711 -1.464306 1.857450 14 1 0 -2.199973 -0.955539 1.990743 15 6 0 1.586350 1.027578 -0.199640 16 6 0 0.357080 0.760716 -1.024528 17 6 0 0.235355 -0.629344 -1.106819 18 6 0 1.288464 -1.229656 -0.249797 19 8 0 2.107374 -0.199815 0.258249 20 1 0 0.163275 1.448979 -1.853406 21 1 0 -0.205310 -1.200540 -1.927185 22 8 0 2.168551 2.024622 0.158001 23 8 0 1.601485 -2.358598 0.050844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238674 0.8689932 0.6726536 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 470.0182487059 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) = -0.441966785611E-01 A.U. after 16 cycles Convg = 0.4011D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009773860 -0.009410915 0.003099530 2 6 0.005347043 0.002838480 0.006279948 3 6 -0.001698877 0.005751606 0.003838833 4 6 -0.012614476 -0.000014126 -0.013120656 5 1 0.001643855 0.000481661 0.000735071 6 1 -0.001413806 -0.002165029 0.000270174 7 1 0.002852689 0.000801748 -0.003533833 8 1 -0.002873879 -0.002487129 0.002281479 9 6 -0.001243443 0.002691416 -0.000797054 10 1 0.002962422 0.000058191 0.000009652 11 1 -0.003205282 0.002128553 0.002324264 12 6 -0.000348010 0.002794980 0.001851779 13 1 0.001215886 0.000405648 0.000760230 14 1 -0.000085668 -0.001305467 -0.001754338 15 6 -0.024709209 0.008621387 -0.000307242 16 6 0.022017677 -0.003264830 -0.000829890 17 6 -0.018597434 0.001397417 -0.007166541 18 6 0.013542518 0.004639860 0.016886986 19 8 0.000201893 -0.000564880 0.002023418 20 1 -0.003508209 -0.002577153 0.005537837 21 1 0.002880054 0.001989407 -0.001499278 22 8 0.021109269 -0.011259276 0.004541296 23 8 -0.013248871 -0.001551549 -0.021431663 ------------------------------------------------------------------- Cartesian Forces: Max 0.024709209 RMS 0.007735571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025185721 RMS 0.003552015 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13570 -0.00103 0.00306 0.00790 0.00947 Eigenvalues --- 0.01098 0.01196 0.01462 0.01853 0.02067 Eigenvalues --- 0.02567 0.02685 0.02841 0.03030 0.03327 Eigenvalues --- 0.03409 0.03478 0.03689 0.03767 0.03887 Eigenvalues --- 0.03955 0.04179 0.04285 0.04492 0.05369 Eigenvalues --- 0.06199 0.06468 0.06977 0.07353 0.08144 Eigenvalues --- 0.08497 0.08970 0.10252 0.10549 0.11185 Eigenvalues --- 0.12331 0.12977 0.13167 0.15462 0.20592 Eigenvalues --- 0.27581 0.29401 0.30323 0.30974 0.31774 Eigenvalues --- 0.31975 0.32240 0.32359 0.32433 0.33077 Eigenvalues --- 0.34449 0.36053 0.37280 0.38005 0.38737 Eigenvalues --- 0.40133 0.43769 0.47182 0.48174 0.55119 Eigenvalues --- 0.64503 0.84229 1.01428 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.57973 0.55245 0.22234 -0.18706 -0.16327 R1 D75 D84 D83 D72 1 -0.14918 -0.13974 0.13224 0.13195 -0.10661 RFO step: Lambda0=2.090492742D-04 Lambda=-7.31970048D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07816928 RMS(Int)= 0.00648287 Iteration 2 RMS(Cart)= 0.00603965 RMS(Int)= 0.00115717 Iteration 3 RMS(Cart)= 0.00004660 RMS(Int)= 0.00115625 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64791 -0.00514 0.00000 -0.00813 -0.00794 2.63997 R2 2.66461 -0.01309 0.00000 -0.01935 -0.01969 2.64491 R3 2.07472 -0.00023 0.00000 0.00229 0.00229 2.07701 R4 2.08326 -0.00128 0.00000 -0.00040 -0.00040 2.08286 R5 2.81851 -0.00361 0.00000 -0.00411 -0.00415 2.81435 R6 4.15081 0.00035 0.00000 -0.05492 -0.05519 4.09561 R7 2.65236 -0.00432 0.00000 -0.01181 -0.01232 2.64004 R8 2.08539 -0.00001 0.00000 -0.00134 -0.00134 2.08406 R9 2.82335 -0.00472 0.00000 -0.00646 -0.00588 2.81747 R10 4.01413 -0.00327 0.00000 0.06614 0.06622 4.08035 R11 2.07817 -0.00119 0.00000 0.00035 0.00035 2.07852 R12 2.12152 0.00203 0.00000 0.00232 0.00232 2.12383 R13 2.12446 -0.00015 0.00000 0.00260 0.00260 2.12706 R14 2.87678 -0.00342 0.00000 -0.00048 0.00022 2.87699 R15 2.12130 -0.00082 0.00000 0.00202 0.00202 2.12332 R16 2.13004 -0.00010 0.00000 -0.00128 -0.00128 2.12876 R17 2.84262 -0.00410 0.00000 -0.02241 -0.02211 2.82051 R18 2.66419 0.00214 0.00000 0.00158 0.00084 2.66503 R19 2.28412 0.02428 0.00000 0.01621 0.01621 2.30033 R20 2.64147 0.01226 0.00000 0.01267 0.01326 2.65472 R21 2.06863 0.00068 0.00000 -0.00333 -0.00333 2.06530 R22 2.80540 0.00067 0.00000 0.00628 0.00652 2.81192 R23 2.06443 0.00035 0.00000 0.00069 0.00069 2.06512 R24 2.66532 0.00335 0.00000 -0.00097 -0.00175 2.66357 R25 2.28561 0.02519 0.00000 0.01677 0.01677 2.30238 A1 2.04796 0.00163 0.00000 0.00915 0.00860 2.05655 A2 2.10514 0.00073 0.00000 0.00758 0.00787 2.11301 A3 2.11917 -0.00224 0.00000 -0.01752 -0.01722 2.10195 A4 2.11606 0.00186 0.00000 -0.01670 -0.01824 2.09782 A5 2.06402 -0.00190 0.00000 0.01947 0.01831 2.08233 A6 1.57534 0.00197 0.00000 0.04149 0.04337 1.61872 A7 2.05103 -0.00051 0.00000 -0.01571 -0.01366 2.03738 A8 1.64237 -0.00023 0.00000 0.03624 0.03643 1.67880 A9 1.79966 0.00007 0.00000 -0.04194 -0.04403 1.75563 A10 2.05711 0.00304 0.00000 0.03556 0.03580 2.09291 A11 2.12772 -0.00337 0.00000 -0.02373 -0.02531 2.10241 A12 1.58097 0.00256 0.00000 0.01627 0.01726 1.59823 A13 2.01452 0.00015 0.00000 0.00257 0.00358 2.01810 A14 1.78361 -0.00260 0.00000 -0.05854 -0.05848 1.72513 A15 1.73595 0.00024 0.00000 0.00671 0.00572 1.74168 A16 2.05863 0.00311 0.00000 0.00384 0.00245 2.06108 A17 2.09697 -0.00113 0.00000 -0.00071 -0.00015 2.09682 A18 2.10891 -0.00184 0.00000 0.00217 0.00263 2.11154 A19 1.93196 -0.00170 0.00000 -0.00938 -0.00830 1.92365 A20 1.91057 -0.00050 0.00000 -0.02783 -0.02614 1.88443 A21 1.97071 0.00078 0.00000 0.01681 0.01167 1.98238 A22 1.81897 0.00137 0.00000 0.02531 0.02457 1.84354 A23 1.89481 0.00196 0.00000 0.01525 0.01700 1.91181 A24 1.93087 -0.00187 0.00000 -0.01950 -0.01819 1.91268 A25 1.97099 -0.00062 0.00000 0.01137 0.00558 1.97657 A26 1.93114 0.00030 0.00000 -0.00603 -0.00390 1.92724 A27 1.85012 0.00088 0.00000 0.01369 0.01501 1.86513 A28 1.93053 0.00062 0.00000 -0.00791 -0.00614 1.92439 A29 1.90062 -0.00083 0.00000 0.00154 0.00292 1.90353 A30 1.87608 -0.00037 0.00000 -0.01285 -0.01369 1.86239 A31 1.90251 -0.00096 0.00000 -0.00155 -0.00091 1.90160 A32 2.34931 0.00011 0.00000 0.00428 0.00387 2.35318 A33 2.03089 0.00089 0.00000 -0.00214 -0.00256 2.02833 A34 1.77668 0.00001 0.00000 -0.04255 -0.04238 1.73430 A35 1.86413 -0.00167 0.00000 0.00767 0.00705 1.87118 A36 1.70256 -0.00148 0.00000 -0.09102 -0.08884 1.61372 A37 1.85446 0.00052 0.00000 0.01319 0.01201 1.86646 A38 2.03573 0.00148 0.00000 0.05328 0.04820 2.08393 A39 2.17155 0.00029 0.00000 0.02327 0.02044 2.19198 A40 1.89246 -0.00289 0.00000 -0.00926 -0.01065 1.88181 A41 1.74553 0.00221 0.00000 -0.00141 -0.00072 1.74481 A42 1.47827 0.00219 0.00000 0.06762 0.06816 1.54643 A43 1.88217 -0.00060 0.00000 -0.01179 -0.01224 1.86993 A44 2.21342 -0.00075 0.00000 -0.01134 -0.01119 2.20223 A45 2.10392 0.00076 0.00000 -0.00361 -0.00544 2.09848 A46 1.90134 -0.00280 0.00000 0.00199 0.00220 1.90354 A47 2.35255 0.00157 0.00000 0.00104 0.00030 2.35285 A48 2.02833 0.00132 0.00000 -0.00082 -0.00156 2.02677 A49 1.87981 0.00403 0.00000 0.00290 0.00243 1.88224 D1 -2.84910 -0.00208 0.00000 -0.06300 -0.06314 -2.91223 D2 0.64204 -0.00015 0.00000 -0.01820 -0.01909 0.62295 D3 -1.19180 -0.00104 0.00000 0.00376 0.00372 -1.18807 D4 0.13645 -0.00145 0.00000 -0.07021 -0.07002 0.06642 D5 -2.65560 0.00047 0.00000 -0.02542 -0.02597 -2.68158 D6 1.79375 -0.00042 0.00000 -0.00345 -0.00316 1.79058 D7 0.02139 0.00088 0.00000 -0.02175 -0.02143 -0.00005 D8 2.95830 0.00144 0.00000 0.00718 0.00760 2.96589 D9 -2.96282 -0.00003 0.00000 -0.01689 -0.01696 -2.97978 D10 -0.02592 0.00053 0.00000 0.01204 0.01207 -0.01384 D11 -0.78145 0.00061 0.00000 0.13449 0.13446 -0.64698 D12 -2.95613 0.00002 0.00000 0.14107 0.14141 -2.81472 D13 1.29819 -0.00019 0.00000 0.15162 0.15119 1.44938 D14 2.69661 0.00197 0.00000 0.17815 0.17824 2.87484 D15 0.52193 0.00138 0.00000 0.18473 0.18518 0.70711 D16 -1.50694 0.00117 0.00000 0.19528 0.19496 -1.31197 D17 0.92024 0.00238 0.00000 0.16520 0.16512 1.08536 D18 -1.25444 0.00179 0.00000 0.17178 0.17206 -1.08238 D19 2.99988 0.00158 0.00000 0.18233 0.18185 -3.10146 D20 0.99612 -0.00215 0.00000 -0.00546 -0.00509 0.99104 D21 2.96403 -0.00281 0.00000 -0.02217 -0.02234 2.94170 D22 -1.22254 -0.00172 0.00000 -0.01567 -0.01631 -1.23885 D23 3.11413 -0.00013 0.00000 -0.01685 -0.01514 3.09899 D24 -1.20115 -0.00079 0.00000 -0.03356 -0.03239 -1.23354 D25 0.89547 0.00031 0.00000 -0.02705 -0.02636 0.86910 D26 -1.08356 -0.00072 0.00000 -0.03113 -0.02853 -1.11208 D27 0.88435 -0.00138 0.00000 -0.04784 -0.04577 0.83858 D28 2.98096 -0.00029 0.00000 -0.04134 -0.03975 2.94122 D29 3.05771 -0.00041 0.00000 -0.08016 -0.08001 2.97770 D30 0.12227 -0.00106 0.00000 -0.10894 -0.10896 0.01331 D31 -0.53206 -0.00074 0.00000 -0.04250 -0.04141 -0.57347 D32 2.81568 -0.00140 0.00000 -0.07128 -0.07036 2.74532 D33 1.24011 0.00071 0.00000 -0.02743 -0.02764 1.21247 D34 -1.69533 0.00006 0.00000 -0.05622 -0.05659 -1.75192 D35 2.47891 0.00131 0.00000 0.17404 0.17332 2.65223 D36 -1.80882 0.00171 0.00000 0.18334 0.18346 -1.62536 D37 0.35051 -0.00053 0.00000 0.14925 0.14900 0.49951 D38 -1.10072 0.00170 0.00000 0.21896 0.21850 -0.88222 D39 0.89474 0.00211 0.00000 0.22826 0.22864 1.12337 D40 3.05407 -0.00014 0.00000 0.19417 0.19418 -3.03494 D41 0.79191 -0.00112 0.00000 0.15585 0.15534 0.94725 D42 2.78737 -0.00071 0.00000 0.16515 0.16547 2.95285 D43 -1.33648 -0.00296 0.00000 0.13105 0.13101 -1.20547 D44 -3.06310 0.00363 0.00000 0.02961 0.03031 -3.03280 D45 -1.12216 0.00364 0.00000 0.02948 0.02871 -1.09345 D46 1.13752 0.00253 0.00000 0.01336 0.01259 1.15011 D47 1.14820 0.00019 0.00000 -0.00356 -0.00283 1.14537 D48 3.08913 0.00020 0.00000 -0.00369 -0.00442 3.08471 D49 -0.93437 -0.00092 0.00000 -0.01981 -0.02054 -0.95491 D50 -0.92473 0.00074 0.00000 0.00951 0.00882 -0.91591 D51 1.01621 0.00075 0.00000 0.00938 0.00722 1.02343 D52 -3.00729 -0.00036 0.00000 -0.00675 -0.00890 -3.01619 D53 0.27575 -0.00004 0.00000 -0.18341 -0.18384 0.09191 D54 2.45077 0.00037 0.00000 -0.18896 -0.18957 2.26120 D55 -1.77441 -0.00022 0.00000 -0.20833 -0.20802 -1.98243 D56 -1.87340 0.00019 0.00000 -0.19382 -0.19387 -2.06727 D57 0.30161 0.00061 0.00000 -0.19938 -0.19959 0.10202 D58 2.35962 0.00001 0.00000 -0.21875 -0.21804 2.14157 D59 2.42385 -0.00153 0.00000 -0.22218 -0.22287 2.20098 D60 -1.68432 -0.00112 0.00000 -0.22774 -0.22859 -1.91292 D61 0.37368 -0.00171 0.00000 -0.24711 -0.24704 0.12664 D62 1.88039 0.00019 0.00000 0.03343 0.03287 1.91325 D63 -0.06787 0.00184 0.00000 0.03741 0.03805 -0.02982 D64 -2.57424 -0.00102 0.00000 -0.07908 -0.08153 -2.65577 D65 -1.22560 -0.00107 0.00000 0.01148 0.01142 -1.21417 D66 3.10933 0.00058 0.00000 0.01546 0.01660 3.12593 D67 0.60296 -0.00228 0.00000 -0.10103 -0.10297 0.49999 D68 0.01672 -0.00082 0.00000 -0.01168 -0.01225 0.00447 D69 3.13003 0.00017 0.00000 0.00591 0.00484 3.13487 D70 0.07740 -0.00038 0.00000 -0.01889 -0.01826 0.05914 D71 -1.79783 -0.00136 0.00000 -0.00788 -0.00747 -1.80530 D72 1.77636 -0.00012 0.00000 0.05821 0.05837 1.83473 D73 1.96391 -0.00083 0.00000 -0.05802 -0.05800 1.90591 D74 0.08868 -0.00181 0.00000 -0.04701 -0.04721 0.04147 D75 -2.62032 -0.00057 0.00000 0.01908 0.01863 -2.60169 D76 -1.87602 0.00288 0.00000 0.08369 0.08376 -1.79226 D77 2.53194 0.00190 0.00000 0.09470 0.09455 2.62649 D78 -0.17706 0.00314 0.00000 0.16079 0.16039 -0.01667 D79 -2.05829 0.00407 0.00000 0.05731 0.05805 -2.00024 D80 1.13402 0.00169 0.00000 -0.00095 -0.00021 1.13381 D81 -0.08244 0.00163 0.00000 0.04263 0.04210 -0.04034 D82 3.10988 -0.00075 0.00000 -0.01564 -0.01616 3.09372 D83 2.65887 0.00007 0.00000 -0.02062 -0.02061 2.63826 D84 -0.43200 -0.00231 0.00000 -0.07889 -0.07887 -0.51087 D85 0.03828 -0.00023 0.00000 -0.01723 -0.01689 0.02139 D86 3.13975 0.00169 0.00000 0.02889 0.02918 -3.11425 Item Value Threshold Converged? Maximum Force 0.025186 0.000450 NO RMS Force 0.003552 0.000300 NO Maximum Displacement 0.445747 0.001800 NO RMS Displacement 0.080267 0.001200 NO Predicted change in Energy=-6.348371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558198 2.210390 2.382408 2 6 0 -2.706864 1.657764 1.107988 3 6 0 -0.726246 0.692360 2.685206 4 6 0 -1.534737 1.710792 3.195973 5 1 0 -3.117879 3.108267 2.680084 6 1 0 -1.275315 2.222901 4.134184 7 1 0 0.180432 0.383519 3.231831 8 1 0 -3.344769 2.154895 0.359136 9 6 0 -1.288288 -0.319039 1.744943 10 1 0 -0.481617 -0.709222 1.066597 11 1 0 -1.629642 -1.204288 2.350562 12 6 0 -2.447571 0.204833 0.908617 13 1 0 -2.273946 -0.016803 -0.179149 14 1 0 -3.389169 -0.338653 1.203575 15 6 0 1.004246 1.067518 0.493452 16 6 0 0.184317 2.044217 1.269001 17 6 0 -0.833207 2.495900 0.412178 18 6 0 -0.683282 1.760332 -0.872586 19 8 0 0.445958 0.920564 -0.793245 20 1 0 0.656056 2.631165 2.061092 21 1 0 -1.299646 3.484023 0.429334 22 8 0 1.992836 0.397931 0.730349 23 8 0 -1.303096 1.728274 -1.921024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397012 0.000000 3 C 2.398365 2.709699 0.000000 4 C 1.399628 2.395073 1.397049 0.000000 5 H 1.099107 2.178159 3.399492 2.173802 0.000000 6 H 2.171327 3.395080 2.177974 1.099906 2.508650 7 H 3.399864 3.804061 1.102836 2.169043 4.313646 8 H 2.171499 1.102199 3.795560 3.394273 2.519364 9 C 2.901214 2.515118 1.490943 2.507277 3.996038 10 H 3.816764 3.249009 2.155033 3.391132 4.911867 11 H 3.538821 3.300869 2.127294 3.036679 4.574009 12 C 2.491297 1.489291 2.521292 2.886725 3.466603 13 H 3.406283 2.155995 3.332088 3.862960 4.318969 14 H 2.928785 2.111956 3.217045 3.407168 3.759646 15 C 4.191100 3.807673 2.817646 3.763490 5.092929 16 C 2.964571 2.921335 2.159231 2.603755 3.745378 17 C 2.634183 2.167306 2.903593 2.976249 3.276907 18 C 3.783233 2.833386 3.714874 4.156995 4.512832 19 O 4.557782 3.754788 3.677738 4.523436 5.436082 20 H 3.257564 3.628380 2.461552 2.633366 3.854006 21 H 2.649640 2.403343 3.634712 3.294527 2.917712 22 O 5.169741 4.880263 3.361779 4.499631 6.104654 23 O 4.508575 3.339230 4.756388 5.122268 5.134980 6 7 8 9 10 6 H 0.000000 7 H 2.513318 0.000000 8 H 4.305607 4.880287 0.000000 9 C 3.488566 2.204895 3.502846 0.000000 10 H 4.317105 2.514086 4.111120 1.123884 0.000000 11 H 3.879752 2.564007 4.265155 1.125594 1.792099 12 C 3.981340 3.512215 2.215770 1.522439 2.173806 13 H 4.961691 4.221257 2.480461 2.182887 2.289928 14 H 4.429267 4.168622 2.633027 2.169600 2.934271 15 C 4.448172 2.940279 4.484903 2.957107 2.386019 16 C 3.220516 2.571115 3.646170 2.824901 2.840045 17 C 3.758100 3.666069 2.535161 3.147578 3.290089 18 C 5.062827 4.414505 2.959110 3.397245 3.146394 19 O 5.379444 4.069417 4.149839 3.314608 2.641137 20 H 2.862618 2.578519 4.373795 3.547411 3.666265 21 H 3.913685 4.433706 2.440090 4.024206 4.319557 22 O 5.059389 3.089082 5.631585 3.508450 2.731623 23 O 6.075440 5.528213 3.090237 4.198932 3.942346 11 12 13 14 15 11 H 0.000000 12 C 2.175738 0.000000 13 H 2.867871 1.123611 0.000000 14 H 2.271748 1.126492 1.805335 0.000000 15 C 3.943009 3.582126 3.517767 4.667299 0.000000 16 C 3.874661 3.231106 3.519659 4.295597 1.492548 17 C 4.252415 2.846333 2.956193 3.897941 2.328758 18 C 4.480318 2.950419 2.483803 4.004748 2.278991 19 O 4.325116 3.432363 2.941708 4.503456 1.410273 20 H 4.474249 4.104605 4.540410 5.091070 2.241366 21 H 5.077428 3.507211 3.684466 4.424750 3.339390 22 O 4.279549 4.448178 4.382308 5.452750 1.217283 23 O 5.191628 3.411387 2.649901 4.288008 3.404426 16 17 18 19 20 16 C 0.000000 17 C 1.404820 0.000000 18 C 2.328028 1.488004 0.000000 19 O 2.363030 2.360295 1.409499 0.000000 20 H 1.092910 2.226009 3.340455 3.334297 0.000000 21 H 2.231643 1.092816 2.246333 3.333639 2.686032 22 O 2.504225 3.534010 3.403989 2.233230 2.923216 23 O 3.533904 2.500776 1.218368 2.232369 4.528878 21 22 23 21 H 0.000000 22 O 4.522722 0.000000 23 O 2.933743 4.434271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340990 -0.528462 -0.715756 2 6 0 -1.457486 -1.298918 0.044153 3 6 0 -1.271347 1.397883 0.231457 4 6 0 -2.243686 0.864356 -0.618044 5 1 0 -2.982766 -0.989482 -1.479706 6 1 0 -2.800443 1.507148 -1.315637 7 1 0 -1.062311 2.480626 0.216684 8 1 0 -1.347561 -2.376928 -0.157475 9 6 0 -0.886535 0.683807 1.482427 10 1 0 0.175800 0.926791 1.757238 11 1 0 -1.517236 1.089434 2.321858 12 6 0 -1.058132 -0.826625 1.398939 13 1 0 -0.118459 -1.344027 1.733320 14 1 0 -1.872915 -1.144184 2.109059 15 6 0 1.492268 1.093673 -0.225726 16 6 0 0.316796 0.735398 -1.072841 17 6 0 0.258336 -0.667425 -1.119627 18 6 0 1.357291 -1.181090 -0.257883 19 8 0 2.091608 -0.090716 0.250597 20 1 0 0.005819 1.412018 -1.872798 21 1 0 -0.116976 -1.270083 -1.950404 22 8 0 2.006486 2.137693 0.131178 23 8 0 1.731652 -2.287839 0.087634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205484 0.8828222 0.6776264 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 470.7478879120 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) = -0.497635705211E-01 A.U. after 16 cycles Convg = 0.4541D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003431308 -0.002598336 0.001861434 2 6 0.001608393 0.002610998 0.001109986 3 6 0.000177731 0.002434730 0.000125200 4 6 -0.004196701 -0.000212754 -0.003040955 5 1 0.000365976 0.000165494 -0.000467073 6 1 -0.000141438 -0.001046312 -0.000022453 7 1 0.000494079 0.000412563 -0.000920071 8 1 -0.001226530 -0.001551421 0.000179259 9 6 0.000029802 0.000301898 -0.000201928 10 1 0.000884681 -0.000144810 0.000097544 11 1 -0.000940769 0.000844350 0.000586886 12 6 -0.000311175 0.000719046 0.001208390 13 1 0.000387910 0.000245598 0.000232348 14 1 0.000035806 -0.000417349 -0.000663763 15 6 -0.007044264 0.002740301 -0.000213567 16 6 0.008693484 -0.002627920 0.001727970 17 6 -0.007494207 0.001051105 -0.003588210 18 6 0.002313233 0.000481808 0.003257985 19 8 -0.000001666 -0.000344040 0.000909636 20 1 -0.000914842 -0.000759898 0.001561990 21 1 0.000488905 0.000394300 -0.000083428 22 8 0.005541734 -0.002946134 0.001013338 23 8 -0.002181452 0.000246784 -0.004670520 ------------------------------------------------------------------- Cartesian Forces: Max 0.008693484 RMS 0.002344550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006318379 RMS 0.001001242 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13656 -0.00041 0.00293 0.00654 0.00935 Eigenvalues --- 0.01092 0.01195 0.01447 0.01849 0.02076 Eigenvalues --- 0.02569 0.02699 0.02850 0.03028 0.03316 Eigenvalues --- 0.03405 0.03487 0.03691 0.03784 0.03892 Eigenvalues --- 0.03964 0.04195 0.04278 0.04515 0.05364 Eigenvalues --- 0.06238 0.06477 0.06974 0.07356 0.08260 Eigenvalues --- 0.08569 0.08958 0.10273 0.10542 0.11221 Eigenvalues --- 0.12440 0.13040 0.13312 0.15663 0.20785 Eigenvalues --- 0.27618 0.29484 0.30373 0.31067 0.31777 Eigenvalues --- 0.31997 0.32243 0.32369 0.32449 0.33087 Eigenvalues --- 0.34502 0.36134 0.37293 0.38020 0.38828 Eigenvalues --- 0.40199 0.43964 0.47227 0.48266 0.55162 Eigenvalues --- 0.64586 0.84722 1.01446 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R20 R7 1 0.57670 0.55639 0.22150 -0.18621 -0.16329 R1 D75 D83 D84 D77 1 -0.14941 -0.13613 0.12928 0.12623 0.11148 RFO step: Lambda0=6.698934032D-05 Lambda=-1.85465385D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10070018 RMS(Int)= 0.00464134 Iteration 2 RMS(Cart)= 0.00578183 RMS(Int)= 0.00094729 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00094711 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63997 -0.00089 0.00000 -0.01757 -0.01704 2.62293 R2 2.64491 -0.00328 0.00000 -0.01352 -0.01189 2.63302 R3 2.07701 -0.00018 0.00000 0.00055 0.00055 2.07757 R4 2.08286 -0.00011 0.00000 -0.00098 -0.00098 2.08187 R5 2.81435 -0.00081 0.00000 0.00307 0.00308 2.81743 R6 4.09561 -0.00049 0.00000 0.12524 0.12549 4.22111 R7 2.64004 -0.00100 0.00000 -0.00270 -0.00166 2.63838 R8 2.08406 -0.00017 0.00000 0.00026 0.00026 2.08432 R9 2.81747 -0.00136 0.00000 -0.00467 -0.00531 2.81217 R10 4.08035 -0.00167 0.00000 -0.09566 -0.09642 3.98394 R11 2.07852 -0.00054 0.00000 -0.00220 -0.00220 2.07632 R12 2.12383 0.00063 0.00000 0.00080 0.00080 2.12463 R13 2.12706 -0.00006 0.00000 0.00147 0.00147 2.12853 R14 2.87699 -0.00071 0.00000 -0.00162 -0.00240 2.87460 R15 2.12332 -0.00021 0.00000 0.00084 0.00084 2.12416 R16 2.12876 0.00000 0.00000 -0.00052 -0.00052 2.12824 R17 2.82051 -0.00154 0.00000 -0.01204 -0.01196 2.80854 R18 2.66503 0.00049 0.00000 -0.01118 -0.01074 2.65429 R19 2.30033 0.00632 0.00000 0.01355 0.01355 2.31388 R20 2.65472 0.00587 0.00000 0.04969 0.04836 2.70309 R21 2.06530 0.00033 0.00000 0.00318 0.00318 2.06848 R22 2.81192 0.00024 0.00000 -0.01129 -0.01159 2.80033 R23 2.06512 0.00015 0.00000 -0.00455 -0.00455 2.06057 R24 2.66357 0.00100 0.00000 0.00373 0.00394 2.66751 R25 2.30238 0.00512 0.00000 0.01209 0.01209 2.31448 A1 2.05655 0.00057 0.00000 0.01341 0.01232 2.06887 A2 2.11301 -0.00051 0.00000 -0.03342 -0.03292 2.08009 A3 2.10195 -0.00002 0.00000 0.02017 0.02069 2.12264 A4 2.09782 0.00100 0.00000 0.04957 0.05046 2.14828 A5 2.08233 -0.00088 0.00000 0.00091 -0.00082 2.08151 A6 1.61872 0.00060 0.00000 -0.00784 -0.00938 1.60933 A7 2.03738 -0.00035 0.00000 -0.03910 -0.03877 1.99861 A8 1.67880 0.00011 0.00000 0.03466 0.03414 1.71294 A9 1.75563 -0.00004 0.00000 -0.05331 -0.05286 1.70277 A10 2.09291 0.00082 0.00000 -0.00053 -0.00075 2.09216 A11 2.10241 -0.00099 0.00000 -0.02590 -0.02738 2.07503 A12 1.59823 0.00089 0.00000 0.07319 0.07318 1.67141 A13 2.01810 0.00006 0.00000 0.00247 0.00221 2.02031 A14 1.72513 -0.00082 0.00000 -0.01755 -0.01653 1.70860 A15 1.74168 0.00018 0.00000 0.00278 0.00209 1.74377 A16 2.06108 0.00086 0.00000 0.00520 0.00460 2.06568 A17 2.09682 0.00015 0.00000 0.01952 0.01959 2.11641 A18 2.11154 -0.00098 0.00000 -0.02670 -0.02634 2.08520 A19 1.92365 -0.00052 0.00000 0.00357 0.00425 1.92790 A20 1.88443 -0.00018 0.00000 -0.01458 -0.01339 1.87104 A21 1.98238 0.00025 0.00000 -0.00330 -0.00665 1.97573 A22 1.84354 0.00040 0.00000 0.01030 0.00986 1.85340 A23 1.91181 0.00064 0.00000 0.01343 0.01453 1.92634 A24 1.91268 -0.00060 0.00000 -0.00898 -0.00830 1.90439 A25 1.97657 0.00003 0.00000 0.01900 0.01645 1.99302 A26 1.92724 -0.00007 0.00000 -0.01585 -0.01463 1.91260 A27 1.86513 0.00025 0.00000 0.01007 0.01037 1.87550 A28 1.92439 0.00015 0.00000 -0.00424 -0.00371 1.92068 A29 1.90353 -0.00029 0.00000 -0.00462 -0.00382 1.89972 A30 1.86239 -0.00008 0.00000 -0.00518 -0.00554 1.85685 A31 1.90160 -0.00006 0.00000 0.01165 0.01121 1.91281 A32 2.35318 0.00001 0.00000 -0.00609 -0.00602 2.34717 A33 2.02833 0.00004 0.00000 -0.00527 -0.00518 2.02316 A34 1.73430 0.00041 0.00000 0.05750 0.05938 1.79367 A35 1.87118 -0.00070 0.00000 0.01237 0.00880 1.87999 A36 1.61372 -0.00040 0.00000 -0.00442 -0.00310 1.61062 A37 1.86646 -0.00020 0.00000 -0.01283 -0.01355 1.85291 A38 2.08393 0.00053 0.00000 -0.00155 -0.00277 2.08116 A39 2.19198 0.00012 0.00000 -0.01851 -0.01837 2.17362 A40 1.88181 -0.00086 0.00000 -0.01696 -0.01982 1.86199 A41 1.74481 0.00106 0.00000 0.01051 0.01204 1.75684 A42 1.54643 0.00043 0.00000 -0.04906 -0.04783 1.49860 A43 1.86993 -0.00046 0.00000 -0.00092 -0.00090 1.86903 A44 2.20223 -0.00011 0.00000 0.00743 0.00574 2.20797 A45 2.09848 0.00030 0.00000 0.02483 0.02443 2.12291 A46 1.90354 -0.00083 0.00000 0.00065 -0.00104 1.90250 A47 2.35285 0.00055 0.00000 0.00734 0.00699 2.35984 A48 2.02677 0.00029 0.00000 -0.00754 -0.00779 2.01898 A49 1.88224 0.00158 0.00000 0.00475 0.00449 1.88673 D1 -2.91223 -0.00097 0.00000 -0.00759 -0.00674 -2.91898 D2 0.62295 -0.00021 0.00000 -0.03140 -0.03134 0.59162 D3 -1.18807 -0.00035 0.00000 0.03499 0.03547 -1.15260 D4 0.06642 -0.00067 0.00000 -0.00443 -0.00410 0.06232 D5 -2.68158 0.00009 0.00000 -0.02825 -0.02870 -2.71027 D6 1.79058 -0.00005 0.00000 0.03815 0.03811 1.82869 D7 -0.00005 0.00038 0.00000 -0.01129 -0.01140 -0.01145 D8 2.96589 0.00043 0.00000 -0.02660 -0.02745 2.93845 D9 -2.97978 0.00013 0.00000 -0.00920 -0.00887 -2.98866 D10 -0.01384 0.00018 0.00000 -0.02451 -0.02492 -0.03876 D11 -0.64698 0.00019 0.00000 0.11702 0.11686 -0.53012 D12 -2.81472 0.00003 0.00000 0.12076 0.12100 -2.69372 D13 1.44938 0.00002 0.00000 0.12945 0.12939 1.57877 D14 2.87484 0.00062 0.00000 0.07470 0.07518 2.95003 D15 0.70711 0.00046 0.00000 0.07844 0.07932 0.78643 D16 -1.31197 0.00045 0.00000 0.08712 0.08771 -1.22426 D17 1.08536 0.00063 0.00000 0.07608 0.07453 1.15988 D18 -1.08238 0.00047 0.00000 0.07981 0.07866 -1.00372 D19 -3.10146 0.00046 0.00000 0.08850 0.08705 -3.01441 D20 0.99104 -0.00076 0.00000 0.08584 0.08522 1.07625 D21 2.94170 -0.00109 0.00000 0.08382 0.08279 3.02449 D22 -1.23885 -0.00063 0.00000 0.10059 0.09953 -1.13932 D23 3.09899 0.00036 0.00000 0.13901 0.13932 -3.04488 D24 -1.23354 0.00002 0.00000 0.13700 0.13690 -1.09664 D25 0.86910 0.00049 0.00000 0.15377 0.15364 1.02274 D26 -1.11208 0.00000 0.00000 0.09567 0.09559 -1.01649 D27 0.83858 -0.00033 0.00000 0.09365 0.09317 0.93175 D28 2.94122 0.00014 0.00000 0.11042 0.10991 3.05112 D29 2.97770 -0.00008 0.00000 0.03034 0.02969 3.00739 D30 0.01331 -0.00025 0.00000 0.04089 0.04067 0.05398 D31 -0.57347 -0.00038 0.00000 -0.03620 -0.03576 -0.60923 D32 2.74532 -0.00055 0.00000 -0.02565 -0.02478 2.72054 D33 1.21247 0.00023 0.00000 0.00750 0.00517 1.21764 D34 -1.75192 0.00005 0.00000 0.01805 0.01615 -1.73577 D35 2.65223 0.00054 0.00000 0.13585 0.13459 2.78681 D36 -1.62536 0.00065 0.00000 0.14187 0.14106 -1.48431 D37 0.49951 -0.00007 0.00000 0.11790 0.11710 0.61661 D38 -0.88222 0.00045 0.00000 0.07172 0.07146 -0.81076 D39 1.12337 0.00055 0.00000 0.07774 0.07793 1.20131 D40 -3.03494 -0.00017 0.00000 0.05377 0.05398 -2.98096 D41 0.94725 -0.00038 0.00000 0.05378 0.05425 1.00150 D42 2.95285 -0.00027 0.00000 0.05981 0.06072 3.01356 D43 -1.20547 -0.00099 0.00000 0.03583 0.03677 -1.16870 D44 -3.03280 0.00126 0.00000 0.11351 0.11367 -2.91912 D45 -1.09345 0.00099 0.00000 0.12597 0.12635 -0.96711 D46 1.15011 0.00074 0.00000 0.10764 0.10762 1.25772 D47 1.14537 0.00034 0.00000 0.10181 0.10176 1.24713 D48 3.08471 0.00008 0.00000 0.11428 0.11444 -3.08404 D49 -0.95491 -0.00017 0.00000 0.09594 0.09571 -0.85921 D50 -0.91591 0.00046 0.00000 0.10337 0.10345 -0.81246 D51 1.02343 0.00020 0.00000 0.11583 0.11613 1.13956 D52 -3.01619 -0.00006 0.00000 0.09750 0.09740 -2.91880 D53 0.09191 0.00005 0.00000 -0.14902 -0.14977 -0.05785 D54 2.26120 0.00009 0.00000 -0.15910 -0.15980 2.10141 D55 -1.98243 -0.00009 0.00000 -0.17053 -0.17081 -2.15324 D56 -2.06727 0.00007 0.00000 -0.16155 -0.16164 -2.22891 D57 0.10202 0.00011 0.00000 -0.17163 -0.17166 -0.06964 D58 2.14157 -0.00008 0.00000 -0.18306 -0.18268 1.95890 D59 2.20098 -0.00044 0.00000 -0.17643 -0.17699 2.02399 D60 -1.91292 -0.00040 0.00000 -0.18651 -0.18702 -2.09994 D61 0.12664 -0.00058 0.00000 -0.19795 -0.19803 -0.07140 D62 1.91325 -0.00011 0.00000 0.06042 0.05774 1.97099 D63 -0.02982 0.00055 0.00000 0.02827 0.02880 -0.00102 D64 -2.65577 -0.00020 0.00000 0.08895 0.08892 -2.56685 D65 -1.21417 -0.00054 0.00000 0.03362 0.03133 -1.18284 D66 3.12593 0.00012 0.00000 0.00147 0.00240 3.12833 D67 0.49999 -0.00063 0.00000 0.06216 0.06252 0.56251 D68 0.00447 -0.00021 0.00000 0.02066 0.01962 0.02409 D69 3.13487 0.00013 0.00000 0.04180 0.04052 -3.10779 D70 0.05914 -0.00005 0.00000 -0.12240 -0.12254 -0.06340 D71 -1.80530 -0.00070 0.00000 -0.12678 -0.12747 -1.93277 D72 1.83473 -0.00023 0.00000 -0.19782 -0.19883 1.63590 D73 1.90591 0.00004 0.00000 -0.05810 -0.05778 1.84813 D74 0.04147 -0.00061 0.00000 -0.06248 -0.06271 -0.02124 D75 -2.60169 -0.00013 0.00000 -0.13352 -0.13407 -2.73576 D76 -1.79226 0.00099 0.00000 -0.11702 -0.11595 -1.90821 D77 2.62649 0.00035 0.00000 -0.12140 -0.12088 2.50560 D78 -0.01667 0.00082 0.00000 -0.19243 -0.19225 -0.20892 D79 -2.00024 0.00119 0.00000 0.09205 0.09423 -1.90601 D80 1.13381 0.00097 0.00000 0.17099 0.17279 1.30660 D81 -0.04034 0.00054 0.00000 0.07748 0.07714 0.03680 D82 3.09372 0.00031 0.00000 0.15641 0.15569 -3.03378 D83 2.63826 -0.00002 0.00000 0.13812 0.13838 2.77664 D84 -0.51087 -0.00025 0.00000 0.21705 0.21694 -0.29394 D85 0.02139 -0.00014 0.00000 -0.05912 -0.05883 -0.03745 D86 -3.11425 0.00003 0.00000 -0.12155 -0.12029 3.04865 Item Value Threshold Converged? Maximum Force 0.006318 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.564251 0.001800 NO RMS Displacement 0.100298 0.001200 NO Predicted change in Energy=-1.823935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607064 2.184375 2.381790 2 6 0 -2.742775 1.623214 1.119566 3 6 0 -0.712839 0.754534 2.707258 4 6 0 -1.564149 1.747403 3.195898 5 1 0 -3.220687 3.056431 2.649496 6 1 0 -1.296952 2.283316 4.117112 7 1 0 0.192786 0.479758 3.273730 8 1 0 -3.399787 2.044009 0.341771 9 6 0 -1.276681 -0.309837 1.833334 10 1 0 -0.461238 -0.798300 1.232899 11 1 0 -1.691896 -1.110061 2.508573 12 6 0 -2.382127 0.190938 0.916180 13 1 0 -2.097092 0.023061 -0.158101 14 1 0 -3.310407 -0.420317 1.097910 15 6 0 0.938147 0.977083 0.413083 16 6 0 0.212686 1.966671 1.251692 17 6 0 -0.816430 2.513290 0.422113 18 6 0 -0.686450 1.876384 -0.909578 19 8 0 0.363263 0.933558 -0.867730 20 1 0 0.764267 2.531642 2.009783 21 1 0 -1.307679 3.478470 0.548947 22 8 0 1.894944 0.235155 0.595760 23 8 0 -1.221468 2.026863 -2.000984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387995 0.000000 3 C 2.395509 2.719561 0.000000 4 C 1.393337 2.390760 1.396169 0.000000 5 H 1.099400 2.150162 3.404610 2.180877 0.000000 6 H 2.176585 3.392848 2.160105 1.098741 2.540149 7 H 3.397122 3.816469 1.102973 2.167903 4.322119 8 H 2.193124 1.101680 3.804993 3.406403 2.526395 9 C 2.879551 2.528948 1.488135 2.484241 3.972032 10 H 3.849789 3.328962 2.156000 3.398586 4.947753 11 H 3.421538 3.241062 2.115359 2.941741 4.440351 12 C 2.484432 1.490921 2.512394 2.879025 3.452335 13 H 3.373781 2.147051 3.265194 3.808765 4.283270 14 H 2.987886 2.121012 3.273780 3.485682 3.808312 15 C 4.231062 3.803392 2.835229 3.820856 5.159567 16 C 3.045572 2.978283 2.108209 2.642945 3.863869 17 C 2.674863 2.233715 2.885454 2.973138 3.322151 18 C 3.823182 2.899999 3.786918 4.200229 4.525690 19 O 4.576764 3.751325 3.737724 4.570594 5.451804 20 H 3.409524 3.730558 2.413799 2.728263 4.069950 21 H 2.592758 2.413935 3.525900 3.173124 2.872285 22 O 5.220865 4.869242 3.395396 4.583987 6.192504 23 O 4.599282 3.495017 4.903578 5.215660 5.165642 6 7 8 9 10 6 H 0.000000 7 H 2.486652 0.000000 8 H 4.328092 4.893859 0.000000 9 C 3.455502 2.203981 3.503275 0.000000 10 H 4.302728 2.495230 4.184245 1.124307 0.000000 11 H 3.776028 2.581670 4.190476 1.126371 1.799739 12 C 3.975125 3.503090 2.190765 1.521170 2.183739 13 H 4.901676 4.150853 2.455834 2.179383 2.299029 14 H 4.525396 4.220982 2.579271 2.165432 2.877300 15 C 4.519043 2.997699 4.467784 2.928949 2.404655 16 C 3.254213 2.509969 3.726111 2.781907 2.845978 17 C 3.733204 3.644927 2.626864 3.189580 3.427852 18 C 5.079952 4.497075 2.992686 3.556895 3.434365 19 O 5.424648 4.169734 4.105672 3.395761 2.844604 20 H 2.958230 2.476768 4.512138 3.502942 3.632345 21 H 3.763018 4.320661 2.545097 4.000235 4.413051 22 O 5.175238 3.182561 5.600950 3.447870 2.650579 23 O 6.123934 5.675937 3.199042 4.490569 4.360906 11 12 13 14 15 11 H 0.000000 12 C 2.169041 0.000000 13 H 2.925628 1.124057 0.000000 14 H 2.255060 1.126216 1.801743 0.000000 15 C 3.957825 3.448964 3.232505 4.524592 0.000000 16 C 3.830596 3.162096 3.331698 4.258350 1.486218 17 C 4.271819 2.844086 2.859718 3.909306 2.332072 18 C 4.649036 3.008228 2.447333 4.023679 2.279801 19 O 4.449660 3.357228 2.717706 4.380932 1.404588 20 H 4.420807 4.071198 4.379506 5.113564 2.235249 21 H 5.004236 3.478097 3.614269 4.417331 3.364392 22 O 4.281809 4.289284 4.068125 5.270434 1.224454 23 O 5.513412 3.636976 2.859748 4.467158 3.404952 16 17 18 19 20 16 C 0.000000 17 C 1.430411 0.000000 18 C 2.342581 1.481871 0.000000 19 O 2.362614 2.356040 1.411585 0.000000 20 H 1.094593 2.240454 3.325148 3.315834 0.000000 21 H 2.256302 1.090405 2.253863 3.357916 2.706193 22 O 2.501676 3.545645 3.409291 2.230608 2.924336 23 O 3.555324 2.504409 1.224768 2.234045 4.503798 21 22 23 21 H 0.000000 22 O 4.558297 0.000000 23 O 2.935429 4.434560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326187 -0.790573 -0.605223 2 6 0 -1.393041 -1.377248 0.238329 3 6 0 -1.399600 1.332333 0.005654 4 6 0 -2.328512 0.596895 -0.732953 5 1 0 -2.932398 -1.430852 -1.261905 6 1 0 -2.910428 1.096056 -1.520001 7 1 0 -1.292602 2.416034 -0.169544 8 1 0 -1.184722 -2.459032 0.245126 9 6 0 -1.022786 0.856665 1.364439 10 1 0 -0.038983 1.301633 1.677812 11 1 0 -1.791974 1.257645 2.082962 12 6 0 -0.978161 -0.659635 1.477584 13 1 0 0.051950 -0.993356 1.779257 14 1 0 -1.671741 -0.983359 2.303728 15 6 0 1.419524 1.140398 -0.227214 16 6 0 0.289283 0.694788 -1.083270 17 6 0 0.309649 -0.735239 -1.057106 18 6 0 1.461170 -1.138997 -0.216320 19 8 0 2.088231 0.019312 0.291309 20 1 0 0.008948 1.295627 -1.954211 21 1 0 -0.112604 -1.403870 -1.807851 22 8 0 1.873514 2.230892 0.095281 23 8 0 1.999070 -2.201810 0.068548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269768 0.8632946 0.6624763 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 469.4026839088 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) = -0.484016233465E-01 A.U. after 16 cycles Convg = 0.6020D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002518468 0.006159750 0.001229128 2 6 0.007269188 -0.008788511 -0.007234850 3 6 0.004406416 -0.001239701 -0.002090317 4 6 0.001203127 0.003512979 0.001258723 5 1 0.001246612 0.001122628 0.002572785 6 1 -0.002334367 0.000773746 0.001266586 7 1 0.000583577 0.000040278 -0.000411953 8 1 -0.000313651 0.002769414 0.002525884 9 6 -0.001187582 -0.002143233 -0.000441204 10 1 -0.000583156 0.000279001 -0.000124923 11 1 -0.000127603 -0.000326665 -0.000218603 12 6 -0.000488971 -0.001185580 -0.002371401 13 1 0.000322536 -0.000590639 -0.000160192 14 1 -0.000259198 0.000227603 -0.000252924 15 6 0.008252555 -0.007072148 0.000643188 16 6 -0.014949225 0.010538009 -0.007729143 17 6 0.004177291 -0.009052439 0.011872127 18 6 -0.000558259 0.003874103 -0.006662591 19 8 -0.001353270 -0.000648732 -0.001881206 20 1 -0.001638070 -0.000788307 0.001464029 21 1 0.002660462 0.001228870 -0.001262153 22 8 -0.005390959 0.004032443 -0.000698232 23 8 0.001581015 -0.002722871 0.008707244 ------------------------------------------------------------------- Cartesian Forces: Max 0.014949225 RMS 0.004309089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013343528 RMS 0.001902501 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 22 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13386 -0.00068 0.00213 0.00328 0.00939 Eigenvalues --- 0.01097 0.01214 0.01442 0.01856 0.02073 Eigenvalues --- 0.02588 0.02717 0.02917 0.03064 0.03405 Eigenvalues --- 0.03443 0.03559 0.03712 0.03789 0.03893 Eigenvalues --- 0.03985 0.04193 0.04348 0.04509 0.05529 Eigenvalues --- 0.06201 0.06484 0.06983 0.07358 0.08379 Eigenvalues --- 0.08593 0.09221 0.10284 0.10516 0.11243 Eigenvalues --- 0.12462 0.13065 0.13304 0.15724 0.21434 Eigenvalues --- 0.27660 0.29491 0.30404 0.31102 0.31777 Eigenvalues --- 0.32017 0.32244 0.32376 0.32483 0.33101 Eigenvalues --- 0.34519 0.36220 0.37298 0.38020 0.38859 Eigenvalues --- 0.40345 0.44104 0.47230 0.48449 0.55174 Eigenvalues --- 0.64621 0.85148 1.01513 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 0.56747 0.56462 0.22225 -0.19323 -0.16517 R1 D75 D83 D77 D84 1 -0.14398 -0.13234 0.12614 0.12070 0.11510 RFO step: Lambda0=3.314861717D-05 Lambda=-3.17834741D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.04363665 RMS(Int)= 0.00313221 Iteration 2 RMS(Cart)= 0.00215667 RMS(Int)= 0.00076374 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00076367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62293 0.00546 0.00000 0.00465 0.00482 2.62775 R2 2.63302 -0.00179 0.00000 0.00182 0.00271 2.63574 R3 2.07757 0.00082 0.00000 0.00021 0.00021 2.07777 R4 2.08187 -0.00054 0.00000 0.00220 0.00220 2.08408 R5 2.81743 0.00090 0.00000 0.00733 0.00739 2.82483 R6 4.22111 -0.00401 0.00000 -0.14983 -0.15000 4.07111 R7 2.63838 0.00374 0.00000 -0.00876 -0.00809 2.63029 R8 2.08432 0.00026 0.00000 -0.00353 -0.00353 2.08078 R9 2.81217 0.00349 0.00000 -0.00635 -0.00662 2.80555 R10 3.98394 -0.00240 0.00000 0.19123 0.19103 4.17496 R11 2.07632 0.00087 0.00000 0.00060 0.00060 2.07692 R12 2.12463 -0.00048 0.00000 -0.00093 -0.00093 2.12370 R13 2.12853 0.00015 0.00000 0.00086 0.00086 2.12939 R14 2.87460 -0.00007 0.00000 0.00131 0.00106 2.87565 R15 2.12416 0.00032 0.00000 -0.00110 -0.00110 2.12306 R16 2.12824 0.00005 0.00000 -0.00008 -0.00008 2.12816 R17 2.80854 0.00412 0.00000 -0.01590 -0.01567 2.79288 R18 2.65429 0.00018 0.00000 0.00923 0.00888 2.66316 R19 2.31388 -0.00676 0.00000 0.00187 0.00187 2.31575 R20 2.70309 -0.01334 0.00000 -0.00987 -0.01002 2.69307 R21 2.06848 -0.00022 0.00000 -0.00561 -0.00561 2.06288 R22 2.80033 -0.00092 0.00000 0.01548 0.01554 2.81587 R23 2.06057 -0.00026 0.00000 0.00419 0.00419 2.06476 R24 2.66751 -0.00120 0.00000 -0.00568 -0.00614 2.66137 R25 2.31448 -0.00878 0.00000 -0.00105 -0.00105 2.31342 A1 2.06887 -0.00142 0.00000 -0.00032 -0.00012 2.06875 A2 2.08009 0.00378 0.00000 0.00019 0.00006 2.08014 A3 2.12264 -0.00241 0.00000 -0.00080 -0.00086 2.12178 A4 2.14828 -0.00319 0.00000 -0.00654 -0.00672 2.14157 A5 2.08151 0.00279 0.00000 -0.01382 -0.01522 2.06628 A6 1.60933 -0.00116 0.00000 0.02316 0.02306 1.63239 A7 1.99861 0.00052 0.00000 -0.00302 -0.00408 1.99453 A8 1.71294 0.00043 0.00000 0.00023 0.00012 1.71306 A9 1.70277 0.00047 0.00000 0.04368 0.04455 1.74733 A10 2.09216 -0.00088 0.00000 0.01034 0.00886 2.10102 A11 2.07503 0.00156 0.00000 0.00678 0.00544 2.08047 A12 1.67141 -0.00127 0.00000 -0.03798 -0.03792 1.63349 A13 2.02031 -0.00036 0.00000 0.02115 0.02003 2.04034 A14 1.70860 0.00124 0.00000 -0.02688 -0.02664 1.68196 A15 1.74377 -0.00065 0.00000 -0.01818 -0.01790 1.72586 A16 2.06568 -0.00105 0.00000 0.00111 0.00169 2.06737 A17 2.11641 -0.00173 0.00000 0.00308 0.00264 2.11904 A18 2.08520 0.00277 0.00000 0.00049 0.00004 2.08524 A19 1.92790 0.00046 0.00000 0.00114 0.00102 1.92892 A20 1.87104 0.00017 0.00000 -0.00130 -0.00133 1.86971 A21 1.97573 -0.00025 0.00000 0.00076 0.00098 1.97672 A22 1.85340 -0.00005 0.00000 0.00279 0.00282 1.85622 A23 1.92634 -0.00097 0.00000 0.00162 0.00152 1.92786 A24 1.90439 0.00070 0.00000 -0.00507 -0.00511 1.89928 A25 1.99302 -0.00162 0.00000 0.00053 0.00112 1.99414 A26 1.91260 0.00089 0.00000 0.00654 0.00639 1.91899 A27 1.87550 0.00028 0.00000 -0.00529 -0.00550 1.87000 A28 1.92068 -0.00009 0.00000 -0.00003 -0.00031 1.92037 A29 1.89972 0.00096 0.00000 -0.00147 -0.00157 1.89814 A30 1.85685 -0.00032 0.00000 -0.00058 -0.00048 1.85637 A31 1.91281 -0.00077 0.00000 -0.00448 -0.00409 1.90872 A32 2.34717 0.00009 0.00000 0.00827 0.00807 2.35523 A33 2.02316 0.00068 0.00000 -0.00383 -0.00403 2.01913 A34 1.79367 -0.00222 0.00000 -0.01499 -0.01424 1.77943 A35 1.87999 0.00180 0.00000 -0.01966 -0.01998 1.86001 A36 1.61062 -0.00074 0.00000 -0.08369 -0.08246 1.52816 A37 1.85291 0.00090 0.00000 0.01469 0.01401 1.86692 A38 2.08116 0.00002 0.00000 0.02939 0.02568 2.10684 A39 2.17362 -0.00030 0.00000 0.03271 0.02843 2.20205 A40 1.86199 0.00129 0.00000 0.02274 0.02219 1.88418 A41 1.75684 -0.00277 0.00000 -0.02101 -0.02071 1.73614 A42 1.49860 0.00111 0.00000 0.09414 0.09516 1.59376 A43 1.86903 0.00157 0.00000 -0.00998 -0.00973 1.85930 A44 2.20797 -0.00085 0.00000 -0.01963 -0.02442 2.18355 A45 2.12291 -0.00077 0.00000 -0.01632 -0.01832 2.10459 A46 1.90250 0.00145 0.00000 0.00155 0.00125 1.90375 A47 2.35984 -0.00118 0.00000 -0.00621 -0.00673 2.35311 A48 2.01898 -0.00020 0.00000 0.00782 0.00731 2.02628 A49 1.88673 -0.00318 0.00000 -0.00028 -0.00067 1.88606 D1 -2.91898 0.00099 0.00000 -0.05805 -0.05813 -2.97711 D2 0.59162 0.00045 0.00000 0.01854 0.01833 0.60994 D3 -1.15260 0.00019 0.00000 -0.04332 -0.04376 -1.19636 D4 0.06232 0.00045 0.00000 -0.06452 -0.06446 -0.00213 D5 -2.71027 -0.00009 0.00000 0.01207 0.01200 -2.69827 D6 1.82869 -0.00035 0.00000 -0.04978 -0.05008 1.77862 D7 -0.01145 0.00035 0.00000 -0.00381 -0.00394 -0.01539 D8 2.93845 0.00061 0.00000 0.02411 0.02423 2.96267 D9 -2.98866 0.00031 0.00000 0.00272 0.00245 -2.98621 D10 -0.03876 0.00057 0.00000 0.03065 0.03062 -0.00815 D11 -0.53012 -0.00034 0.00000 -0.04054 -0.04040 -0.57052 D12 -2.69372 0.00027 0.00000 -0.04599 -0.04585 -2.73957 D13 1.57877 0.00004 0.00000 -0.04582 -0.04557 1.53320 D14 2.95003 -0.00002 0.00000 0.03022 0.03011 2.98014 D15 0.78643 0.00059 0.00000 0.02476 0.02466 0.81108 D16 -1.22426 0.00037 0.00000 0.02494 0.02493 -1.19933 D17 1.15988 -0.00085 0.00000 0.00898 0.00868 1.16856 D18 -1.00372 -0.00024 0.00000 0.00353 0.00322 -1.00050 D19 -3.01441 -0.00047 0.00000 0.00370 0.00350 -3.01091 D20 1.07625 0.00177 0.00000 -0.00896 -0.00869 1.06756 D21 3.02449 0.00280 0.00000 -0.02090 -0.02076 3.00373 D22 -1.13932 0.00213 0.00000 -0.02154 -0.02272 -1.16203 D23 -3.04488 -0.00166 0.00000 -0.01101 -0.01079 -3.05566 D24 -1.09664 -0.00063 0.00000 -0.02295 -0.02286 -1.11950 D25 1.02274 -0.00130 0.00000 -0.02359 -0.02482 0.99792 D26 -1.01649 -0.00093 0.00000 -0.00426 -0.00444 -1.02094 D27 0.93175 0.00011 0.00000 -0.01619 -0.01652 0.91523 D28 3.05112 -0.00056 0.00000 -0.01684 -0.01847 3.03265 D29 3.00739 -0.00078 0.00000 -0.08935 -0.08917 2.91822 D30 0.05398 -0.00054 0.00000 -0.11706 -0.11707 -0.06309 D31 -0.60923 -0.00013 0.00000 0.00532 0.00544 -0.60379 D32 2.72054 0.00011 0.00000 -0.02239 -0.02246 2.69809 D33 1.21764 -0.00126 0.00000 -0.03692 -0.03663 1.18101 D34 -1.73577 -0.00102 0.00000 -0.06463 -0.06453 -1.80030 D35 2.78681 -0.00053 0.00000 -0.02447 -0.02459 2.76223 D36 -1.48431 -0.00025 0.00000 -0.02130 -0.02145 -1.50576 D37 0.61661 0.00058 0.00000 -0.02805 -0.02813 0.58848 D38 -0.81076 -0.00007 0.00000 0.06372 0.06399 -0.74677 D39 1.20131 0.00021 0.00000 0.06688 0.06712 1.26843 D40 -2.98096 0.00104 0.00000 0.06013 0.06045 -2.92051 D41 1.00150 0.00090 0.00000 0.02931 0.02922 1.03072 D42 3.01356 0.00118 0.00000 0.03248 0.03235 3.04592 D43 -1.16870 0.00200 0.00000 0.02573 0.02568 -1.14302 D44 -2.91912 -0.00173 0.00000 -0.01664 -0.01631 -2.93543 D45 -0.96711 -0.00102 0.00000 -0.01411 -0.01399 -0.98110 D46 1.25772 -0.00113 0.00000 -0.02049 -0.02002 1.23770 D47 1.24713 -0.00079 0.00000 -0.01335 -0.01337 1.23376 D48 -3.08404 -0.00008 0.00000 -0.01082 -0.01106 -3.09509 D49 -0.85921 -0.00019 0.00000 -0.01720 -0.01709 -0.87629 D50 -0.81246 -0.00059 0.00000 -0.02361 -0.02326 -0.83571 D51 1.13956 0.00013 0.00000 -0.02109 -0.02094 1.11862 D52 -2.91880 0.00001 0.00000 -0.02746 -0.02697 -2.94577 D53 -0.05785 -0.00012 0.00000 0.04535 0.04527 -0.01258 D54 2.10141 -0.00022 0.00000 0.05436 0.05433 2.15573 D55 -2.15324 -0.00010 0.00000 0.05280 0.05267 -2.10056 D56 -2.22891 0.00020 0.00000 0.04203 0.04201 -2.18690 D57 -0.06964 0.00011 0.00000 0.05104 0.05106 -0.01858 D58 1.95890 0.00022 0.00000 0.04948 0.04941 2.00831 D59 2.02399 0.00040 0.00000 0.04071 0.04072 2.06471 D60 -2.09994 0.00031 0.00000 0.04972 0.04978 -2.05016 D61 -0.07140 0.00042 0.00000 0.04816 0.04813 -0.02327 D62 1.97099 0.00105 0.00000 -0.01392 -0.01430 1.95669 D63 -0.00102 -0.00036 0.00000 0.00854 0.00858 0.00756 D64 -2.56685 -0.00118 0.00000 -0.11316 -0.11368 -2.68053 D65 -1.18284 0.00139 0.00000 -0.01892 -0.01910 -1.20194 D66 3.12833 -0.00002 0.00000 0.00353 0.00378 3.13211 D67 0.56251 -0.00084 0.00000 -0.11817 -0.11848 0.44402 D68 0.02409 0.00052 0.00000 -0.02847 -0.02859 -0.00450 D69 -3.10779 0.00025 0.00000 -0.02460 -0.02491 -3.13271 D70 -0.06340 -0.00055 0.00000 0.01449 0.01409 -0.04931 D71 -1.93277 0.00139 0.00000 0.03275 0.03236 -1.90041 D72 1.63590 0.00158 0.00000 0.14750 0.14585 1.78175 D73 1.84813 -0.00190 0.00000 -0.00425 -0.00438 1.84375 D74 -0.02124 0.00003 0.00000 0.01401 0.01389 -0.00735 D75 -2.73576 0.00022 0.00000 0.12876 0.12738 -2.60838 D76 -1.90821 -0.00086 0.00000 0.12384 0.12495 -1.78326 D77 2.50560 0.00108 0.00000 0.14210 0.14322 2.64882 D78 -0.20892 0.00127 0.00000 0.25684 0.25671 0.04779 D79 -1.90601 -0.00043 0.00000 -0.04518 -0.04490 -1.95091 D80 1.30660 -0.00188 0.00000 -0.10576 -0.10540 1.20120 D81 0.03680 0.00037 0.00000 -0.03197 -0.03193 0.00486 D82 -3.03378 -0.00108 0.00000 -0.09256 -0.09244 -3.12621 D83 2.77664 0.00012 0.00000 -0.14100 -0.14115 2.63548 D84 -0.29394 -0.00132 0.00000 -0.20159 -0.20166 -0.49559 D85 -0.03745 -0.00048 0.00000 0.03720 0.03728 -0.00017 D86 3.04865 0.00059 0.00000 0.08396 0.08447 3.13312 Item Value Threshold Converged? Maximum Force 0.013344 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.213271 0.001800 NO RMS Displacement 0.043670 0.001200 NO Predicted change in Energy=-1.947874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574445 2.192351 2.369490 2 6 0 -2.684334 1.647940 1.094671 3 6 0 -0.731986 0.709740 2.743312 4 6 0 -1.568354 1.718989 3.211568 5 1 0 -3.169425 3.080605 2.626248 6 1 0 -1.330065 2.222777 4.158850 7 1 0 0.193083 0.457261 3.284542 8 1 0 -3.349053 2.069298 0.322092 9 6 0 -1.286524 -0.329507 1.839658 10 1 0 -0.464618 -0.815433 1.246946 11 1 0 -1.726666 -1.135969 2.492059 12 6 0 -2.371232 0.197759 0.911726 13 1 0 -2.093019 -0.002335 -0.158208 14 1 0 -3.322102 -0.374031 1.104532 15 6 0 0.956281 1.028208 0.405323 16 6 0 0.216949 2.008074 1.228438 17 6 0 -0.835739 2.522516 0.417183 18 6 0 -0.717372 1.850351 -0.907416 19 8 0 0.372211 0.958615 -0.875342 20 1 0 0.709493 2.529240 2.051502 21 1 0 -1.254254 3.528842 0.494515 22 8 0 1.931755 0.308346 0.584091 23 8 0 -1.330213 1.914005 -1.965275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390547 0.000000 3 C 2.394271 2.722113 0.000000 4 C 1.394771 2.394100 1.391890 0.000000 5 H 1.099510 2.152573 3.402325 2.181749 0.000000 6 H 2.179729 3.399070 2.156555 1.099058 2.543223 7 H 3.392207 3.806939 1.101103 2.167935 4.315292 8 H 2.192486 1.102847 3.815723 3.412137 2.522725 9 C 2.880838 2.533610 1.484633 2.481511 3.974029 10 H 3.841645 3.319418 2.153311 3.391351 4.939389 11 H 3.436781 3.258830 2.111672 2.948481 4.458594 12 C 2.478864 1.494834 2.510769 2.871938 3.447825 13 H 3.381962 2.154708 3.283029 3.820159 4.291429 14 H 2.957266 2.120191 3.250978 3.449052 3.778020 15 C 4.204665 3.756773 2.901355 3.837443 5.115300 16 C 3.021231 2.926607 2.209296 2.683967 3.817293 17 C 2.635073 2.154339 2.950897 2.998494 3.261522 18 C 3.782036 2.813941 3.824790 4.208023 4.473575 19 O 4.553441 3.701161 3.791550 4.587679 5.413609 20 H 3.316454 3.634595 2.422198 2.681576 3.959842 21 H 2.654175 2.437849 3.643787 3.279726 2.900531 22 O 5.200285 4.833579 3.452372 4.598295 6.154500 23 O 4.518382 3.356740 4.896827 5.185985 5.081904 6 7 8 9 10 6 H 0.000000 7 H 2.490269 0.000000 8 H 4.338270 4.890961 0.000000 9 C 3.448870 2.212675 3.508746 0.000000 10 H 4.296382 2.490806 4.182941 1.123815 0.000000 11 H 3.770499 2.617603 4.196980 1.126825 1.801615 12 C 3.965923 3.503329 2.192364 1.521729 2.184973 13 H 4.916321 4.158127 2.469812 2.179207 2.299408 14 H 4.476660 4.219006 2.565696 2.164710 2.894880 15 C 4.554486 3.032880 4.430202 2.988458 2.475136 16 C 3.320642 2.575491 3.679888 2.845751 2.904662 17 C 3.786063 3.680421 2.555620 3.218800 3.459500 18 C 5.116752 4.510227 2.912966 3.552764 3.436796 19 O 5.462504 4.193815 4.063898 3.432475 2.889920 20 H 2.948666 2.465799 4.435561 3.493050 3.634926 21 H 3.890874 4.394729 2.558941 4.086233 4.479107 22 O 5.204174 3.215213 5.572838 3.512923 2.728528 23 O 6.131904 5.657130 3.054812 4.417326 4.303191 11 12 13 14 15 11 H 0.000000 12 C 2.166045 0.000000 13 H 2.905728 1.123476 0.000000 14 H 2.247487 1.126175 1.800920 0.000000 15 C 4.029434 3.466761 3.267693 4.556284 0.000000 16 C 3.906326 3.174307 3.361618 4.267862 1.477927 17 C 4.299230 2.829630 2.878663 3.878715 2.333330 18 C 4.636078 2.962363 2.426142 3.972458 2.280420 19 O 4.486866 3.361398 2.741362 4.398158 1.409285 20 H 4.422977 4.028122 4.375587 5.057617 2.241408 21 H 5.096451 3.538053 3.687653 4.458759 3.338800 22 O 4.371549 4.316860 4.104429 5.323487 1.225443 23 O 5.415473 3.508042 2.742211 4.315836 3.410634 16 17 18 19 20 16 C 0.000000 17 C 1.425109 0.000000 18 C 2.336601 1.490094 0.000000 19 O 2.356133 2.361261 1.408337 0.000000 20 H 1.091627 2.249175 3.354405 3.338719 0.000000 21 H 2.239601 1.092624 2.251885 3.335860 2.698094 22 O 2.498964 3.548159 3.408848 2.232705 2.929094 23 O 3.549980 2.508166 1.224210 2.235838 4.546803 21 22 23 21 H 0.000000 22 O 4.531034 0.000000 23 O 2.943474 4.440477 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288634 -0.771641 -0.648943 2 6 0 -1.326529 -1.373157 0.154895 3 6 0 -1.447215 1.345447 0.087594 4 6 0 -2.345041 0.621340 -0.691468 5 1 0 -2.869846 -1.392803 -1.345557 6 1 0 -2.967614 1.147173 -1.428917 7 1 0 -1.316814 2.426942 -0.073007 8 1 0 -1.118912 -2.455923 0.126906 9 6 0 -1.039125 0.808716 1.410287 10 1 0 -0.061269 1.258625 1.733304 11 1 0 -1.808552 1.150957 2.159011 12 6 0 -0.962649 -0.710704 1.444575 13 1 0 0.062767 -1.037183 1.767267 14 1 0 -1.677691 -1.091694 2.226772 15 6 0 1.428939 1.149707 -0.239945 16 6 0 0.306980 0.708793 -1.094971 17 6 0 0.309894 -0.716261 -1.082757 18 6 0 1.451790 -1.130508 -0.219708 19 8 0 2.100502 0.020056 0.268950 20 1 0 -0.063673 1.345387 -1.900585 21 1 0 -0.024233 -1.352414 -1.905858 22 8 0 1.888387 2.235726 0.093493 23 8 0 1.925533 -2.204462 0.127972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215600 0.8681213 0.6658394 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 469.4626596408 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) = -0.492985744462E-01 A.U. after 15 cycles Convg = 0.7444D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003020111 0.006167310 0.000573768 2 6 0.002734892 -0.010205268 -0.004422301 3 6 0.001858966 0.001643042 -0.001779048 4 6 0.002688909 0.001059783 0.002036539 5 1 0.001107598 0.000768545 0.002723599 6 1 -0.001613340 0.001997270 0.000080919 7 1 0.000014302 -0.001195090 0.000169165 8 1 0.000634955 0.002711346 0.002113056 9 6 -0.000367274 -0.001445754 -0.001364743 10 1 -0.000063812 0.000644430 -0.000452539 11 1 0.000408222 -0.000487338 -0.000098951 12 6 -0.000449704 -0.000186849 -0.002286865 13 1 0.000297562 -0.000220900 -0.000240315 14 1 -0.000219650 0.000170536 -0.000313767 15 6 0.009554842 -0.008247592 -0.000300511 16 6 -0.015666581 0.007626131 -0.003667743 17 6 0.011794310 -0.005437260 0.007405587 18 6 -0.002962015 0.001192555 -0.005169521 19 8 -0.001516323 -0.000831663 -0.001022998 20 1 -0.000415468 0.000480244 -0.000250247 21 1 -0.001114197 -0.000734353 0.000150630 22 8 -0.007420531 0.005016467 -0.001012856 23 8 0.003734444 -0.000485593 0.007129143 ------------------------------------------------------------------- Cartesian Forces: Max 0.015666581 RMS 0.004047589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012867342 RMS 0.001819155 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13288 -0.00272 0.00373 0.00730 0.00940 Eigenvalues --- 0.01080 0.01233 0.01423 0.01853 0.02071 Eigenvalues --- 0.02578 0.02720 0.02903 0.03051 0.03393 Eigenvalues --- 0.03431 0.03629 0.03705 0.03791 0.03924 Eigenvalues --- 0.03997 0.04194 0.04303 0.04544 0.05583 Eigenvalues --- 0.06211 0.06500 0.06993 0.07363 0.08432 Eigenvalues --- 0.08597 0.09607 0.10304 0.10520 0.11244 Eigenvalues --- 0.12486 0.13068 0.13310 0.15712 0.21934 Eigenvalues --- 0.27720 0.29490 0.30446 0.31112 0.31780 Eigenvalues --- 0.32026 0.32245 0.32377 0.32527 0.33128 Eigenvalues --- 0.34536 0.36256 0.37301 0.38024 0.38853 Eigenvalues --- 0.40417 0.44173 0.47247 0.48575 0.55196 Eigenvalues --- 0.64703 0.86261 1.01545 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 0.57310 0.56242 0.22060 -0.19410 -0.16465 R1 D75 D77 D83 D67 1 -0.14303 -0.12687 0.12459 0.12333 -0.12190 RFO step: Lambda0=2.954344524D-06 Lambda=-3.10955930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06729513 RMS(Int)= 0.00278680 Iteration 2 RMS(Cart)= 0.00331432 RMS(Int)= 0.00068888 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00068886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62775 0.00500 0.00000 0.01635 0.01628 2.64403 R2 2.63574 -0.00074 0.00000 0.00232 0.00255 2.63829 R3 2.07777 0.00066 0.00000 0.00050 0.00050 2.07827 R4 2.08408 -0.00083 0.00000 -0.00151 -0.00151 2.08257 R5 2.82483 -0.00018 0.00000 -0.00946 -0.00967 2.81515 R6 4.07111 -0.00151 0.00000 -0.00054 -0.00067 4.07044 R7 2.63029 0.00216 0.00000 0.00700 0.00728 2.63757 R8 2.08078 0.00037 0.00000 0.00076 0.00076 2.08155 R9 2.80555 0.00275 0.00000 0.01157 0.01149 2.81704 R10 4.17496 -0.00278 0.00000 -0.07784 -0.07765 4.09731 R11 2.07692 0.00064 0.00000 0.00154 0.00154 2.07846 R12 2.12370 -0.00009 0.00000 -0.00192 -0.00192 2.12178 R13 2.12939 0.00013 0.00000 -0.00010 -0.00010 2.12929 R14 2.87565 -0.00002 0.00000 0.00048 0.00019 2.87584 R15 2.12306 0.00034 0.00000 0.00267 0.00267 2.12573 R16 2.12816 0.00005 0.00000 -0.00191 -0.00191 2.12625 R17 2.79288 0.00443 0.00000 0.03251 0.03245 2.82532 R18 2.66316 -0.00053 0.00000 0.00320 0.00319 2.66635 R19 2.31575 -0.00900 0.00000 -0.01863 -0.01863 2.29713 R20 2.69307 -0.01287 0.00000 -0.04848 -0.04840 2.64467 R21 2.06288 -0.00015 0.00000 0.00244 0.00244 2.06531 R22 2.81587 -0.00084 0.00000 -0.00131 -0.00126 2.81461 R23 2.06476 -0.00024 0.00000 0.00121 0.00121 2.06597 R24 2.66137 -0.00150 0.00000 0.00136 0.00142 2.66279 R25 2.31342 -0.00806 0.00000 -0.01552 -0.01552 2.29790 A1 2.06875 -0.00170 0.00000 -0.01157 -0.01251 2.05623 A2 2.08014 0.00395 0.00000 0.04430 0.04473 2.12487 A3 2.12178 -0.00231 0.00000 -0.03321 -0.03265 2.08913 A4 2.14157 -0.00283 0.00000 -0.04923 -0.04939 2.09218 A5 2.06628 0.00303 0.00000 0.04580 0.04502 2.11131 A6 1.63239 -0.00088 0.00000 -0.01969 -0.01917 1.61322 A7 1.99453 0.00028 0.00000 0.01460 0.01531 2.00984 A8 1.71306 0.00043 0.00000 0.00748 0.00752 1.72058 A9 1.74733 -0.00075 0.00000 -0.01515 -0.01585 1.73148 A10 2.10102 -0.00085 0.00000 0.01028 0.01046 2.11148 A11 2.08047 0.00187 0.00000 -0.00507 -0.00626 2.07421 A12 1.63349 -0.00038 0.00000 -0.00852 -0.00812 1.62537 A13 2.04034 -0.00077 0.00000 -0.01257 -0.01185 2.02849 A14 1.68196 0.00114 0.00000 -0.00215 -0.00183 1.68013 A15 1.72586 -0.00147 0.00000 0.03151 0.03118 1.75704 A16 2.06737 -0.00087 0.00000 -0.01081 -0.01146 2.05591 A17 2.11904 -0.00209 0.00000 -0.03225 -0.03183 2.08721 A18 2.08524 0.00292 0.00000 0.04206 0.04236 2.12760 A19 1.92892 0.00007 0.00000 -0.00244 -0.00063 1.92829 A20 1.86971 0.00011 0.00000 -0.00946 -0.00891 1.86080 A21 1.97672 -0.00013 0.00000 -0.00022 -0.00412 1.97260 A22 1.85622 0.00000 0.00000 0.01396 0.01338 1.86960 A23 1.92786 -0.00047 0.00000 0.00022 0.00081 1.92868 A24 1.89928 0.00047 0.00000 -0.00138 0.00027 1.89955 A25 1.99414 -0.00152 0.00000 -0.01597 -0.01962 1.97453 A26 1.91899 0.00055 0.00000 0.00360 0.00406 1.92305 A27 1.87000 0.00036 0.00000 0.01802 0.01966 1.88966 A28 1.92037 0.00017 0.00000 -0.00693 -0.00602 1.91435 A29 1.89814 0.00080 0.00000 0.01506 0.01635 1.91450 A30 1.85637 -0.00027 0.00000 -0.01285 -0.01339 1.84298 A31 1.90872 -0.00055 0.00000 -0.00851 -0.00872 1.89999 A32 2.35523 0.00009 0.00000 0.00000 0.00003 2.35527 A33 2.01913 0.00046 0.00000 0.00828 0.00833 2.02746 A34 1.77943 -0.00189 0.00000 -0.02024 -0.01987 1.75956 A35 1.86001 0.00169 0.00000 0.03355 0.03290 1.89291 A36 1.52816 -0.00031 0.00000 -0.02471 -0.02457 1.50359 A37 1.86692 0.00049 0.00000 -0.00019 -0.00016 1.86676 A38 2.10684 0.00003 0.00000 0.00251 0.00205 2.10888 A39 2.20205 -0.00034 0.00000 0.00366 0.00404 2.20609 A40 1.88418 0.00106 0.00000 -0.02695 -0.02765 1.85653 A41 1.73614 -0.00231 0.00000 -0.01529 -0.01482 1.72132 A42 1.59376 0.00011 0.00000 0.01152 0.01196 1.60572 A43 1.85930 0.00162 0.00000 0.01402 0.01356 1.87286 A44 2.18355 -0.00060 0.00000 0.01171 0.01197 2.19552 A45 2.10459 -0.00055 0.00000 -0.01122 -0.01144 2.09316 A46 1.90375 0.00133 0.00000 -0.00195 -0.00199 1.90175 A47 2.35311 -0.00089 0.00000 -0.00057 -0.00059 2.35252 A48 2.02628 -0.00043 0.00000 0.00241 0.00240 2.02868 A49 1.88606 -0.00289 0.00000 -0.00358 -0.00366 1.88240 D1 -2.97711 0.00132 0.00000 0.01261 0.01148 -2.96563 D2 0.60994 -0.00008 0.00000 -0.02125 -0.02220 0.58774 D3 -1.19636 0.00069 0.00000 -0.00140 -0.00056 -1.19692 D4 -0.00213 0.00074 0.00000 0.00621 0.00527 0.00314 D5 -2.69827 -0.00067 0.00000 -0.02766 -0.02841 -2.72667 D6 1.77862 0.00011 0.00000 -0.00780 -0.00677 1.77185 D7 -0.01539 0.00034 0.00000 -0.01886 -0.01915 -0.03454 D8 2.96267 0.00028 0.00000 -0.02186 -0.02136 2.94131 D9 -2.98621 0.00032 0.00000 -0.02008 -0.02076 -3.00697 D10 -0.00815 0.00026 0.00000 -0.02307 -0.02298 -0.03113 D11 -0.57052 0.00010 0.00000 0.11778 0.11805 -0.45247 D12 -2.73957 0.00057 0.00000 0.13604 0.13720 -2.60238 D13 1.53320 0.00041 0.00000 0.13952 0.14009 1.67329 D14 2.98014 -0.00033 0.00000 0.10359 0.10250 3.08263 D15 0.81108 0.00014 0.00000 0.12185 0.12164 0.93272 D16 -1.19933 -0.00002 0.00000 0.12533 0.12454 -1.07479 D17 1.16856 -0.00053 0.00000 0.09849 0.09769 1.26625 D18 -1.00050 -0.00006 0.00000 0.11675 0.11684 -0.88366 D19 -3.01091 -0.00022 0.00000 0.12024 0.11973 -2.89118 D20 1.06756 0.00139 0.00000 0.05346 0.05341 1.12097 D21 3.00373 0.00253 0.00000 0.05436 0.05434 3.05807 D22 -1.16203 0.00170 0.00000 0.04335 0.04318 -1.11885 D23 -3.05566 -0.00162 0.00000 0.00010 0.00010 -3.05556 D24 -1.11950 -0.00048 0.00000 0.00100 0.00104 -1.11846 D25 0.99792 -0.00131 0.00000 -0.01002 -0.01013 0.98780 D26 -1.02094 -0.00139 0.00000 0.01362 0.01412 -1.00682 D27 0.91523 -0.00025 0.00000 0.01452 0.01505 0.93028 D28 3.03265 -0.00108 0.00000 0.00350 0.00389 3.03654 D29 2.91822 -0.00007 0.00000 0.00529 0.00616 2.92437 D30 -0.06309 0.00047 0.00000 0.01525 0.01569 -0.04741 D31 -0.60379 0.00054 0.00000 -0.01934 -0.01860 -0.62239 D32 2.69809 0.00107 0.00000 -0.00938 -0.00907 2.68902 D33 1.18101 -0.00104 0.00000 0.01130 0.01162 1.19263 D34 -1.80030 -0.00051 0.00000 0.02126 0.02115 -1.77915 D35 2.76223 -0.00072 0.00000 0.11681 0.11681 2.87903 D36 -1.50576 -0.00061 0.00000 0.12681 0.12735 -1.37841 D37 0.58848 -0.00004 0.00000 0.11858 0.11931 0.70779 D38 -0.74677 -0.00017 0.00000 0.09788 0.09796 -0.64882 D39 1.26843 -0.00007 0.00000 0.10788 0.10850 1.37692 D40 -2.92051 0.00050 0.00000 0.09965 0.10046 -2.82006 D41 1.03072 0.00013 0.00000 0.10942 0.10958 1.14030 D42 3.04592 0.00023 0.00000 0.11942 0.12012 -3.11715 D43 -1.14302 0.00080 0.00000 0.11120 0.11208 -1.03094 D44 -2.93543 -0.00151 0.00000 0.01815 0.01883 -2.91661 D45 -0.98110 -0.00115 0.00000 0.02140 0.02162 -0.95948 D46 1.23770 -0.00133 0.00000 0.02261 0.02280 1.26050 D47 1.23376 -0.00075 0.00000 0.00944 0.00980 1.24356 D48 -3.09509 -0.00039 0.00000 0.01270 0.01259 -3.08250 D49 -0.87629 -0.00057 0.00000 0.01390 0.01377 -0.86252 D50 -0.83571 0.00008 0.00000 0.01627 0.01574 -0.81997 D51 1.11862 0.00044 0.00000 0.01952 0.01853 1.13715 D52 -2.94577 0.00026 0.00000 0.02073 0.01972 -2.92605 D53 -0.01258 -0.00004 0.00000 -0.15885 -0.15779 -0.17037 D54 2.15573 -0.00031 0.00000 -0.17150 -0.17140 1.98433 D55 -2.10056 -0.00008 0.00000 -0.18218 -0.18157 -2.28214 D56 -2.18690 0.00034 0.00000 -0.15564 -0.15450 -2.34140 D57 -0.01858 0.00008 0.00000 -0.16829 -0.16812 -0.18670 D58 2.00831 0.00030 0.00000 -0.17897 -0.17829 1.83002 D59 2.06471 0.00033 0.00000 -0.17182 -0.17133 1.89338 D60 -2.05016 0.00007 0.00000 -0.18447 -0.18494 -2.23510 D61 -0.02327 0.00029 0.00000 -0.19515 -0.19511 -0.21838 D62 1.95669 0.00103 0.00000 0.04514 0.04447 2.00116 D63 0.00756 -0.00022 0.00000 0.01658 0.01652 0.02408 D64 -2.68053 -0.00048 0.00000 0.00397 0.00370 -2.67683 D65 -1.20194 0.00125 0.00000 0.02654 0.02614 -1.17581 D66 3.13211 0.00000 0.00000 -0.00202 -0.00181 3.13030 D67 0.44402 -0.00026 0.00000 -0.01463 -0.01463 0.42939 D68 -0.00450 0.00051 0.00000 0.00738 0.00729 0.00279 D69 -3.13271 0.00033 0.00000 0.02204 0.02180 -3.11091 D70 -0.04931 -0.00040 0.00000 -0.04567 -0.04581 -0.09512 D71 -1.90041 0.00109 0.00000 -0.02355 -0.02360 -1.92401 D72 1.78175 0.00029 0.00000 -0.04617 -0.04647 1.73528 D73 1.84375 -0.00161 0.00000 -0.05439 -0.05438 1.78937 D74 -0.00735 -0.00012 0.00000 -0.03227 -0.03217 -0.03952 D75 -2.60838 -0.00092 0.00000 -0.05490 -0.05504 -2.66342 D76 -1.78326 -0.00119 0.00000 -0.04137 -0.04140 -1.82466 D77 2.64882 0.00031 0.00000 -0.01925 -0.01920 2.62962 D78 0.04779 -0.00049 0.00000 -0.04187 -0.04206 0.00573 D79 -1.95091 -0.00030 0.00000 0.06894 0.06974 -1.88117 D80 1.20120 -0.00090 0.00000 0.08316 0.08389 1.28509 D81 0.00486 0.00043 0.00000 0.03797 0.03792 0.04279 D82 -3.12621 -0.00017 0.00000 0.05218 0.05207 -3.07414 D83 2.63548 0.00113 0.00000 0.06743 0.06732 2.70280 D84 -0.49559 0.00053 0.00000 0.08165 0.08147 -0.41413 D85 -0.00017 -0.00056 0.00000 -0.02767 -0.02715 -0.02732 D86 3.13312 -0.00009 0.00000 -0.03891 -0.03836 3.09476 Item Value Threshold Converged? Maximum Force 0.012867 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.354120 0.001800 NO RMS Displacement 0.067299 0.001200 NO Predicted change in Energy=-2.398596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570394 2.184253 2.368712 2 6 0 -2.668537 1.605538 1.098628 3 6 0 -0.709011 0.730286 2.737218 4 6 0 -1.543229 1.746080 3.206620 5 1 0 -3.165134 3.065324 2.650673 6 1 0 -1.318437 2.303780 4.127578 7 1 0 0.231071 0.483720 3.255649 8 1 0 -3.354026 2.036012 0.350763 9 6 0 -1.293986 -0.345308 1.886846 10 1 0 -0.481777 -0.921711 1.368436 11 1 0 -1.814616 -1.060491 2.584757 12 6 0 -2.304334 0.178230 0.876368 13 1 0 -1.905626 0.037211 -0.165997 14 1 0 -3.244643 -0.437649 0.926444 15 6 0 0.890824 0.983189 0.385712 16 6 0 0.182227 1.999776 1.222226 17 6 0 -0.842643 2.534715 0.433509 18 6 0 -0.745297 1.899406 -0.910103 19 8 0 0.298044 0.952454 -0.894331 20 1 0 0.693827 2.500671 2.047960 21 1 0 -1.270494 3.535767 0.533830 22 8 0 1.838204 0.240734 0.555656 23 8 0 -1.331638 2.035654 -1.966650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399162 0.000000 3 C 2.390516 2.700145 0.000000 4 C 1.396121 2.393679 1.395742 0.000000 5 H 1.099774 2.187791 3.390049 2.163344 0.000000 6 H 2.162243 3.388930 2.186409 1.099874 2.484248 7 H 3.395096 3.784037 1.101508 2.178095 4.308698 8 H 2.169833 1.102047 3.794232 3.393961 2.526807 9 C 2.874038 2.513260 1.490715 2.485524 3.964472 10 H 3.874260 3.352865 2.157382 3.409210 4.974031 11 H 3.338598 3.169458 2.110092 2.887422 4.341727 12 C 2.514360 1.489715 2.512486 2.909899 3.496348 13 H 3.387691 2.154288 3.215727 3.798172 4.323130 14 H 3.067429 2.129826 3.327522 3.586459 3.905139 15 C 4.165918 3.683017 2.855348 3.803175 5.090788 16 C 2.987539 2.880548 2.168205 2.641852 3.792187 17 C 2.617815 2.153983 2.929317 2.966970 3.254431 18 C 3.763342 2.796464 3.830289 4.196143 4.460280 19 O 4.515829 3.633044 3.775138 4.564858 5.387473 20 H 3.295170 3.606659 2.361630 2.629890 3.946349 21 H 2.623570 2.449348 3.611219 3.228183 2.879582 22 O 5.147832 4.740065 3.389274 4.552776 6.115619 23 O 4.511314 3.371680 4.921182 5.185687 5.073617 6 7 8 9 10 6 H 0.000000 7 H 2.544377 0.000000 8 H 4.298797 4.868356 0.000000 9 C 3.469747 2.210590 3.503427 0.000000 10 H 4.326276 2.458651 4.246599 1.122797 0.000000 11 H 3.734275 2.649438 4.116897 1.126774 1.809740 12 C 4.007533 3.490355 2.197605 1.521828 2.184883 13 H 4.890492 4.058633 2.521925 2.175911 2.302469 14 H 4.633893 4.284239 2.542120 2.176226 2.839560 15 C 4.541625 2.986851 4.373603 2.965081 2.545275 16 C 3.284126 2.536852 3.642232 2.849622 2.999561 17 C 3.731736 3.650194 2.561757 3.257366 3.598777 18 C 5.086280 4.506767 2.900674 3.628048 3.635916 19 O 5.445977 4.176904 4.007739 3.457411 3.039857 20 H 2.900481 2.395986 4.413786 3.475192 3.681915 21 H 3.799357 4.356373 2.573691 4.110224 4.603015 22 O 5.194147 3.151489 5.497659 3.453423 2.719228 23 O 6.100138 5.667712 3.075785 4.529882 4.537739 11 12 13 14 15 11 H 0.000000 12 C 2.166297 0.000000 13 H 2.963085 1.124890 0.000000 14 H 2.276600 1.125165 1.792174 0.000000 15 C 4.041266 3.331326 3.003230 4.406048 0.000000 16 C 3.899885 3.101714 3.184016 4.215682 1.495096 17 C 4.300942 2.808147 2.779725 3.853251 2.326892 18 C 4.703029 2.929936 2.316858 3.883487 2.279360 19 O 4.540851 3.241476 2.494855 4.218796 1.410972 20 H 4.388885 3.969298 4.210392 5.040146 2.259342 21 H 5.062405 3.529760 3.623954 4.454149 3.347968 22 O 4.376475 4.155404 3.818176 5.141306 1.215586 23 O 5.525820 3.532550 2.750562 4.259908 3.403032 16 17 18 19 20 16 C 0.000000 17 C 1.399498 0.000000 18 C 2.327489 1.489426 0.000000 19 O 2.364342 2.359635 1.409088 0.000000 20 H 1.092916 2.228979 3.344059 3.348238 0.000000 21 H 2.223411 1.093263 2.244649 3.342673 2.687484 22 O 2.506153 3.530469 3.402076 2.231838 2.940048 23 O 3.530157 2.499789 1.215998 2.231379 4.520602 21 22 23 21 H 0.000000 22 O 4.530091 0.000000 23 O 2.916586 4.430764 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232431 -0.931700 -0.578450 2 6 0 -1.225427 -1.399395 0.272938 3 6 0 -1.508240 1.271944 -0.000466 4 6 0 -2.363208 0.449365 -0.735645 5 1 0 -2.798518 -1.610589 -1.232788 6 1 0 -3.009088 0.846518 -1.532409 7 1 0 -1.421213 2.346309 -0.227369 8 1 0 -0.981225 -2.473798 0.295959 9 6 0 -1.118291 0.855891 1.376876 10 1 0 -0.235989 1.452346 1.732488 11 1 0 -1.985325 1.113395 2.048861 12 6 0 -0.834576 -0.634944 1.490353 13 1 0 0.255213 -0.797065 1.717188 14 1 0 -1.393139 -1.061389 2.369073 15 6 0 1.334825 1.195290 -0.253687 16 6 0 0.242971 0.651467 -1.118224 17 6 0 0.333678 -0.743912 -1.060920 18 6 0 1.510038 -1.076910 -0.210227 19 8 0 2.075502 0.118120 0.277298 20 1 0 -0.165078 1.241548 -1.942704 21 1 0 0.010774 -1.438255 -1.841205 22 8 0 1.718111 2.309060 0.046743 23 8 0 2.067330 -2.107382 0.115661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272899 0.8783900 0.6750295 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 470.8104796953 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) = -0.489269762051E-01 A.U. after 16 cycles Convg = 0.3367D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237560 -0.003781633 -0.002515314 2 6 -0.002836579 0.003854702 0.002249854 3 6 -0.000058383 0.000180447 0.000319181 4 6 -0.000120739 0.000204241 -0.000047200 5 1 -0.000628402 -0.000500668 -0.002003039 6 1 0.001376175 -0.001449741 -0.000016065 7 1 -0.000710578 -0.000696023 0.001257704 8 1 0.000150621 0.000948595 -0.000699078 9 6 -0.000754857 0.001069362 0.001235199 10 1 -0.000172143 0.000675986 -0.000484979 11 1 0.000848510 -0.001081633 -0.000578501 12 6 0.001050492 -0.000572776 0.000609844 13 1 -0.001019490 -0.000792120 0.000015115 14 1 -0.000143754 0.000351507 0.001518840 15 6 -0.006975619 0.010428875 -0.000165817 16 6 0.008883059 -0.008740370 0.005691449 17 6 -0.007642021 0.004923029 -0.006032204 18 6 0.005329008 0.000823348 0.006231918 19 8 0.000511660 -0.000700030 0.001204117 20 1 0.001895669 0.001119799 -0.001864733 21 1 -0.000765728 -0.000129790 0.000098957 22 8 0.006764606 -0.006654304 0.001977353 23 8 -0.005219065 0.000519199 -0.008002601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010428875 RMS 0.003409938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010175309 RMS 0.001606936 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13291 0.00071 0.00253 0.00556 0.00907 Eigenvalues --- 0.01081 0.01220 0.01427 0.01834 0.02085 Eigenvalues --- 0.02584 0.02726 0.02946 0.03128 0.03381 Eigenvalues --- 0.03407 0.03618 0.03701 0.03798 0.03915 Eigenvalues --- 0.04048 0.04195 0.04325 0.04582 0.05658 Eigenvalues --- 0.06137 0.06514 0.07003 0.07387 0.08478 Eigenvalues --- 0.08539 0.09888 0.10324 0.10591 0.11280 Eigenvalues --- 0.12444 0.13069 0.13298 0.15683 0.22047 Eigenvalues --- 0.27825 0.29456 0.30449 0.31109 0.31775 Eigenvalues --- 0.32032 0.32246 0.32377 0.32540 0.33139 Eigenvalues --- 0.34535 0.36297 0.37301 0.38015 0.38837 Eigenvalues --- 0.40475 0.44251 0.47229 0.48736 0.55243 Eigenvalues --- 0.64732 0.86928 1.01601 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.57809 -0.55580 -0.22055 0.19464 0.16566 R1 D77 D75 D67 D83 1 0.14195 -0.12772 0.12513 0.12463 -0.11924 RFO step: Lambda0=2.257304911D-06 Lambda=-2.28151984D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05465054 RMS(Int)= 0.00180510 Iteration 2 RMS(Cart)= 0.00222733 RMS(Int)= 0.00035028 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00035027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64403 -0.00408 0.00000 -0.00930 -0.00936 2.63467 R2 2.63829 0.00262 0.00000 0.00049 0.00049 2.63877 R3 2.07827 -0.00057 0.00000 -0.00007 -0.00007 2.07820 R4 2.08257 0.00075 0.00000 -0.00052 -0.00052 2.08204 R5 2.81515 0.00092 0.00000 -0.00073 -0.00064 2.81451 R6 4.07044 0.00105 0.00000 0.07143 0.07136 4.14180 R7 2.63757 -0.00106 0.00000 0.00003 0.00010 2.63767 R8 2.08155 0.00014 0.00000 0.00121 0.00121 2.08276 R9 2.81704 -0.00059 0.00000 -0.00084 -0.00069 2.81635 R10 4.09731 0.00153 0.00000 -0.03688 -0.03700 4.06031 R11 2.07846 -0.00047 0.00000 -0.00035 -0.00035 2.07812 R12 2.12178 -0.00025 0.00000 0.00081 0.00081 2.12259 R13 2.12929 -0.00006 0.00000 -0.00064 -0.00064 2.12865 R14 2.87584 0.00016 0.00000 -0.00113 -0.00082 2.87502 R15 2.12573 -0.00028 0.00000 -0.00178 -0.00178 2.12395 R16 2.12625 0.00000 0.00000 0.00174 0.00174 2.12800 R17 2.82532 -0.00418 0.00000 -0.00324 -0.00314 2.82219 R18 2.66635 0.00073 0.00000 -0.00307 -0.00323 2.66312 R19 2.29713 0.00961 0.00000 0.00651 0.00651 2.30363 R20 2.64467 0.01018 0.00000 0.01080 0.01073 2.65540 R21 2.06531 -0.00001 0.00000 0.00124 0.00124 2.06655 R22 2.81461 0.00017 0.00000 -0.00523 -0.00520 2.80940 R23 2.06597 0.00019 0.00000 -0.00216 -0.00216 2.06381 R24 2.66279 0.00183 0.00000 0.00258 0.00237 2.66516 R25 2.29790 0.00953 0.00000 0.00695 0.00695 2.30485 A1 2.05623 0.00141 0.00000 0.00405 0.00368 2.05992 A2 2.12487 -0.00284 0.00000 -0.00866 -0.00849 2.11638 A3 2.08913 0.00147 0.00000 0.00494 0.00513 2.09427 A4 2.09218 0.00085 0.00000 0.01901 0.01889 2.11107 A5 2.11131 -0.00174 0.00000 -0.01756 -0.01805 2.09325 A6 1.61322 -0.00007 0.00000 -0.00580 -0.00547 1.60776 A7 2.00984 0.00077 0.00000 0.00672 0.00722 2.01706 A8 1.72058 -0.00058 0.00000 -0.02201 -0.02185 1.69873 A9 1.73148 0.00094 0.00000 0.00688 0.00628 1.73776 A10 2.11148 0.00058 0.00000 -0.00905 -0.00922 2.10226 A11 2.07421 -0.00127 0.00000 0.00349 0.00283 2.07704 A12 1.62537 -0.00010 0.00000 0.00726 0.00766 1.63303 A13 2.02849 0.00040 0.00000 -0.00470 -0.00426 2.02423 A14 1.68013 -0.00034 0.00000 0.02007 0.02016 1.70029 A15 1.75704 0.00120 0.00000 -0.00157 -0.00198 1.75506 A16 2.05591 0.00007 0.00000 0.00609 0.00586 2.06176 A17 2.08721 0.00202 0.00000 0.00697 0.00710 2.09431 A18 2.12760 -0.00205 0.00000 -0.01336 -0.01324 2.11435 A19 1.92829 0.00006 0.00000 -0.00051 0.00022 1.92850 A20 1.86080 0.00005 0.00000 0.00735 0.00761 1.86841 A21 1.97260 0.00045 0.00000 0.00739 0.00572 1.97832 A22 1.86960 -0.00014 0.00000 -0.01125 -0.01149 1.85811 A23 1.92868 -0.00014 0.00000 -0.00495 -0.00452 1.92415 A24 1.89955 -0.00030 0.00000 0.00140 0.00186 1.90141 A25 1.97453 0.00089 0.00000 0.00974 0.00799 1.98252 A26 1.92305 -0.00007 0.00000 -0.00104 -0.00076 1.92229 A27 1.88966 -0.00040 0.00000 -0.01441 -0.01373 1.87593 A28 1.91435 -0.00015 0.00000 0.00642 0.00705 1.92140 A29 1.91450 -0.00055 0.00000 -0.01187 -0.01150 1.90300 A30 1.84298 0.00023 0.00000 0.01084 0.01061 1.85358 A31 1.89999 0.00027 0.00000 0.00255 0.00265 1.90264 A32 2.35527 -0.00041 0.00000 -0.00177 -0.00194 2.35333 A33 2.02746 0.00015 0.00000 -0.00010 -0.00027 2.02719 A34 1.75956 0.00093 0.00000 -0.00473 -0.00446 1.75511 A35 1.89291 -0.00139 0.00000 -0.00336 -0.00402 1.88889 A36 1.50359 0.00112 0.00000 0.05776 0.05827 1.56186 A37 1.86676 -0.00002 0.00000 -0.00274 -0.00300 1.86375 A38 2.10888 -0.00052 0.00000 -0.01383 -0.01471 2.09417 A39 2.20609 0.00018 0.00000 -0.01001 -0.01059 2.19550 A40 1.85653 -0.00046 0.00000 0.00639 0.00571 1.86223 A41 1.72132 0.00133 0.00000 0.00355 0.00386 1.72518 A42 1.60572 -0.00045 0.00000 -0.04811 -0.04769 1.55802 A43 1.87286 -0.00127 0.00000 0.00078 0.00055 1.87341 A44 2.19552 0.00070 0.00000 0.00792 0.00775 2.20327 A45 2.09316 0.00046 0.00000 0.01385 0.01326 2.10641 A46 1.90175 -0.00121 0.00000 -0.00001 0.00002 1.90178 A47 2.35252 0.00052 0.00000 0.00316 0.00310 2.35562 A48 2.02868 0.00070 0.00000 -0.00287 -0.00293 2.02576 A49 1.88240 0.00221 0.00000 0.00089 0.00071 1.88312 D1 -2.96563 -0.00026 0.00000 0.03524 0.03532 -2.93032 D2 0.58774 -0.00008 0.00000 0.01064 0.01029 0.59803 D3 -1.19692 -0.00084 0.00000 0.00919 0.00930 -1.18762 D4 0.00314 0.00016 0.00000 0.03794 0.03802 0.04116 D5 -2.72667 0.00033 0.00000 0.01333 0.01299 -2.71368 D6 1.77185 -0.00043 0.00000 0.01189 0.01201 1.78386 D7 -0.03454 -0.00003 0.00000 0.02556 0.02547 -0.00907 D8 2.94131 0.00006 0.00000 0.02223 0.02227 2.96358 D9 -3.00697 0.00000 0.00000 0.02432 0.02420 -2.98278 D10 -0.03113 0.00010 0.00000 0.02099 0.02099 -0.01013 D11 -0.45247 -0.00018 0.00000 -0.08067 -0.08047 -0.53294 D12 -2.60238 -0.00057 0.00000 -0.09526 -0.09494 -2.69732 D13 1.67329 -0.00058 0.00000 -0.09956 -0.09951 1.57379 D14 3.08263 -0.00006 0.00000 -0.10728 -0.10723 2.97540 D15 0.93272 -0.00045 0.00000 -0.12187 -0.12171 0.81102 D16 -1.07479 -0.00046 0.00000 -0.12617 -0.12627 -1.20106 D17 1.26625 -0.00011 0.00000 -0.08770 -0.08764 1.17861 D18 -0.88366 -0.00050 0.00000 -0.10229 -0.10211 -0.98577 D19 -2.89118 -0.00051 0.00000 -0.10659 -0.10667 -2.99785 D20 1.12097 -0.00061 0.00000 -0.04141 -0.04116 1.07982 D21 3.05807 -0.00161 0.00000 -0.03748 -0.03751 3.02056 D22 -1.11885 -0.00106 0.00000 -0.03238 -0.03247 -1.15132 D23 -3.05556 0.00016 0.00000 -0.02623 -0.02581 -3.08137 D24 -1.11846 -0.00084 0.00000 -0.02230 -0.02216 -1.14062 D25 0.98780 -0.00029 0.00000 -0.01720 -0.01712 0.97068 D26 -1.00682 0.00105 0.00000 -0.02320 -0.02240 -1.02922 D27 0.93028 0.00005 0.00000 -0.01928 -0.01876 0.91152 D28 3.03654 0.00060 0.00000 -0.01417 -0.01372 3.02283 D29 2.92437 0.00064 0.00000 0.03476 0.03491 2.95928 D30 -0.04741 0.00012 0.00000 0.03606 0.03607 -0.01133 D31 -0.62239 -0.00008 0.00000 0.00497 0.00530 -0.61709 D32 2.68902 -0.00060 0.00000 0.00628 0.00647 2.69548 D33 1.19263 0.00101 0.00000 0.00805 0.00803 1.20066 D34 -1.77915 0.00049 0.00000 0.00935 0.00920 -1.76995 D35 2.87903 -0.00018 0.00000 -0.07935 -0.07936 2.79967 D36 -1.37841 -0.00030 0.00000 -0.08881 -0.08861 -1.46703 D37 0.70779 -0.00037 0.00000 -0.07794 -0.07783 0.62996 D38 -0.64882 -0.00080 0.00000 -0.10886 -0.10891 -0.75773 D39 1.37692 -0.00092 0.00000 -0.11832 -0.11816 1.25876 D40 -2.82006 -0.00099 0.00000 -0.10745 -0.10738 -2.92744 D41 1.14030 -0.00042 0.00000 -0.08796 -0.08801 1.05229 D42 -3.11715 -0.00053 0.00000 -0.09742 -0.09726 3.06878 D43 -1.03094 -0.00061 0.00000 -0.08655 -0.08648 -1.11742 D44 -2.91661 0.00050 0.00000 -0.02509 -0.02499 -2.94160 D45 -0.95948 0.00042 0.00000 -0.03135 -0.03160 -0.99108 D46 1.26050 0.00079 0.00000 -0.02136 -0.02115 1.23935 D47 1.24356 -0.00003 0.00000 -0.01974 -0.01983 1.22373 D48 -3.08250 -0.00012 0.00000 -0.02600 -0.02643 -3.10894 D49 -0.86252 0.00026 0.00000 -0.01600 -0.01598 -0.87850 D50 -0.81997 -0.00062 0.00000 -0.01995 -0.02050 -0.84047 D51 1.13715 -0.00071 0.00000 -0.02622 -0.02711 1.11004 D52 -2.92605 -0.00034 0.00000 -0.01622 -0.01665 -2.94271 D53 -0.17037 0.00018 0.00000 0.10515 0.10548 -0.06489 D54 1.98433 0.00061 0.00000 0.11553 0.11564 2.09997 D55 -2.28214 0.00048 0.00000 0.12549 0.12582 -2.15632 D56 -2.34140 -0.00012 0.00000 0.10414 0.10444 -2.23696 D57 -0.18670 0.00031 0.00000 0.11452 0.11460 -0.07210 D58 1.83002 0.00019 0.00000 0.12448 0.12478 1.95480 D59 1.89338 0.00031 0.00000 0.11981 0.11985 2.01322 D60 -2.23510 0.00074 0.00000 0.13020 0.13000 -2.10510 D61 -0.21838 0.00062 0.00000 0.14015 0.14019 -0.07820 D62 2.00116 -0.00120 0.00000 -0.02653 -0.02701 1.97415 D63 0.02408 -0.00006 0.00000 -0.01995 -0.01977 0.00431 D64 -2.67683 0.00057 0.00000 0.03605 0.03582 -2.64100 D65 -1.17581 -0.00043 0.00000 -0.00056 -0.00094 -1.17675 D66 3.13030 0.00071 0.00000 0.00602 0.00630 3.13660 D67 0.42939 0.00134 0.00000 0.06202 0.06189 0.49129 D68 0.00279 0.00013 0.00000 0.00062 0.00043 0.00323 D69 -3.11091 -0.00046 0.00000 -0.01981 -0.02011 -3.13102 D70 -0.09512 0.00027 0.00000 0.04474 0.04478 -0.05033 D71 -1.92401 -0.00054 0.00000 0.03792 0.03795 -1.88606 D72 1.73528 -0.00037 0.00000 -0.00999 -0.01006 1.72522 D73 1.78937 0.00073 0.00000 0.03669 0.03668 1.82605 D74 -0.03952 -0.00008 0.00000 0.02986 0.02985 -0.00967 D75 -2.66342 0.00009 0.00000 -0.01804 -0.01816 -2.68158 D76 -1.82466 -0.00018 0.00000 -0.02444 -0.02425 -1.84892 D77 2.62962 -0.00099 0.00000 -0.03127 -0.03108 2.59854 D78 0.00573 -0.00082 0.00000 -0.07917 -0.07910 -0.07337 D79 -1.88117 0.00043 0.00000 -0.03915 -0.03859 -1.91976 D80 1.28509 -0.00017 0.00000 -0.05461 -0.05421 1.23088 D81 0.04279 0.00010 0.00000 -0.03063 -0.03075 0.01204 D82 -3.07414 -0.00051 0.00000 -0.04609 -0.04636 -3.12051 D83 2.70280 0.00007 0.00000 0.01215 0.01242 2.71522 D84 -0.41413 -0.00054 0.00000 -0.00332 -0.00320 -0.41733 D85 -0.02732 -0.00023 0.00000 0.01781 0.01807 -0.00925 D86 3.09476 0.00025 0.00000 0.03014 0.03045 3.12521 Item Value Threshold Converged? Maximum Force 0.010175 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.307167 0.001800 NO RMS Displacement 0.054549 0.001200 NO Predicted change in Energy=-1.567946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578191 2.189431 2.368715 2 6 0 -2.699251 1.621400 1.101237 3 6 0 -0.710809 0.729455 2.711278 4 6 0 -1.549946 1.733831 3.196372 5 1 0 -3.161674 3.076716 2.654533 6 1 0 -1.317494 2.267928 4.129125 7 1 0 0.210336 0.460890 3.253586 8 1 0 -3.355620 2.071012 0.339054 9 6 0 -1.284054 -0.329857 1.833559 10 1 0 -0.471260 -0.837571 1.247705 11 1 0 -1.728058 -1.114170 2.509258 12 6 0 -2.366248 0.184318 0.895946 13 1 0 -2.068172 0.005006 -0.172817 14 1 0 -3.308931 -0.408585 1.062945 15 6 0 0.935146 1.004886 0.422597 16 6 0 0.195079 2.009859 1.242770 17 6 0 -0.822746 2.530250 0.425614 18 6 0 -0.710691 1.865271 -0.899317 19 8 0 0.357349 0.944989 -0.861374 20 1 0 0.710046 2.547690 2.043676 21 1 0 -1.283547 3.516149 0.517254 22 8 0 1.888556 0.270673 0.617469 23 8 0 -1.309447 1.948069 -1.958677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.394994 2.709557 0.000000 4 C 1.396379 2.392307 1.395793 0.000000 5 H 1.099736 2.178189 3.394053 2.166702 0.000000 6 H 2.166694 3.390480 2.178361 1.099692 2.495908 7 H 3.398049 3.800669 1.102149 2.173073 4.309509 8 H 2.176682 1.101769 3.797664 3.396824 2.531896 9 C 2.882360 2.519222 1.490351 2.487321 3.975449 10 H 3.854681 3.321436 2.157545 3.401908 4.953699 11 H 3.414126 3.226311 2.115316 2.935124 4.431691 12 C 2.496887 1.489375 2.516562 2.891245 3.477254 13 H 3.389870 2.152721 3.268833 3.822150 4.315676 14 H 2.998117 2.119909 3.280606 3.497926 3.834339 15 C 4.187370 3.748264 2.832506 3.794848 5.104699 16 C 2.998504 2.923710 2.148624 2.633983 3.794608 17 C 2.640717 2.191745 2.911984 2.973248 3.276780 18 C 3.777919 2.831265 3.785033 4.182857 4.483834 19 O 4.538668 3.694885 3.735138 4.552510 5.411966 20 H 3.323628 3.656434 2.402186 2.664328 3.955152 21 H 2.619960 2.436253 3.592691 3.228823 2.878962 22 O 5.167236 4.806919 3.369156 4.540360 6.126037 23 O 4.516004 3.376587 4.863318 5.165101 5.097675 6 7 8 9 10 6 H 0.000000 7 H 2.523137 0.000000 8 H 4.307827 4.878835 0.000000 9 C 3.466876 2.207932 3.505582 0.000000 10 H 4.320049 2.484780 4.195835 1.123224 0.000000 11 H 3.772415 2.606187 4.183794 1.126435 1.802100 12 C 3.986823 3.503390 2.201953 1.521393 2.181507 13 H 4.918439 4.140008 2.487552 2.180027 2.297378 14 H 4.531115 4.235580 2.583524 2.167988 2.875855 15 C 4.517523 2.972504 4.422022 2.949103 2.460372 16 C 3.268872 2.538291 3.664411 2.830396 2.924362 17 C 3.745608 3.653346 2.575624 3.221076 3.484479 18 C 5.080902 4.479641 2.927720 3.551893 3.460114 19 O 5.427738 4.145945 4.061415 3.403249 2.883111 20 H 2.922034 2.463397 4.434253 3.507259 3.672743 21 H 3.821625 4.365067 2.532520 4.065024 4.488679 22 O 5.157472 3.130770 5.551587 3.450358 2.682188 23 O 6.096204 5.629310 3.079205 4.423872 4.329345 11 12 13 14 15 11 H 0.000000 12 C 2.167057 0.000000 13 H 2.926049 1.123947 0.000000 14 H 2.255844 1.126088 1.799347 0.000000 15 C 3.992144 3.434617 3.220901 4.518865 0.000000 16 C 3.880980 3.164378 3.338508 4.261373 1.493437 17 C 4.294527 2.847281 2.878553 3.901802 2.327430 18 C 4.640096 2.964699 2.414777 3.971366 2.279583 19 O 4.466567 3.329380 2.690879 4.356234 1.409262 20 H 4.423837 4.045540 4.369963 5.084641 2.249180 21 H 5.060190 3.523740 3.663326 4.450111 3.352312 22 O 4.310053 4.264782 4.043616 5.260581 1.219030 23 O 5.432770 3.518027 2.745989 4.322262 3.405622 16 17 18 19 20 16 C 0.000000 17 C 1.405176 0.000000 18 C 2.330206 1.486673 0.000000 19 O 2.363832 2.358392 1.410343 0.000000 20 H 1.093573 2.228874 3.338472 3.336519 0.000000 21 H 2.231953 1.092122 2.249496 3.347240 2.691150 22 O 2.506718 3.534637 3.405799 2.232996 2.933898 23 O 3.537892 2.502130 1.219676 2.233484 4.522911 21 22 23 21 H 0.000000 22 O 4.539316 0.000000 23 O 2.930832 4.435923 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285701 -0.793119 -0.625165 2 6 0 -1.329388 -1.374249 0.206441 3 6 0 -1.410710 1.329877 0.055480 4 6 0 -2.323945 0.600312 -0.707394 5 1 0 -2.883757 -1.401399 -1.319242 6 1 0 -2.944663 1.089064 -1.472347 7 1 0 -1.288569 2.413419 -0.104991 8 1 0 -1.121191 -2.455244 0.161728 9 6 0 -1.025818 0.821948 1.402704 10 1 0 -0.058913 1.285985 1.736468 11 1 0 -1.814806 1.173117 2.125913 12 6 0 -0.933042 -0.695064 1.471295 13 1 0 0.105693 -1.005271 1.768044 14 1 0 -1.616819 -1.068427 2.284389 15 6 0 1.400930 1.154752 -0.239656 16 6 0 0.278377 0.685299 -1.105592 17 6 0 0.312956 -0.719350 -1.088765 18 6 0 1.456864 -1.124123 -0.229794 19 8 0 2.085858 0.034300 0.271693 20 1 0 -0.067898 1.306649 -1.936206 21 1 0 -0.058410 -1.383718 -1.871984 22 8 0 1.831403 2.245566 0.093288 23 8 0 1.946013 -2.188848 0.108882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212920 0.8778299 0.6739696 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 470.3849839627 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) = -0.501780021593E-01 A.U. after 16 cycles Convg = 0.3331D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211378 -0.000287911 -0.001198794 2 6 0.000112605 0.000517642 0.000481160 3 6 -0.000898437 -0.000323435 0.001161336 4 6 0.000563191 0.000183740 0.000609473 5 1 -0.000212986 -0.000091953 -0.000948348 6 1 0.000534980 -0.000563816 0.000024023 7 1 0.000037460 -0.000132414 -0.000018785 8 1 -0.000354679 0.000601873 0.000398919 9 6 0.000150215 0.000078268 0.000348158 10 1 0.000249032 0.000463767 -0.000270245 11 1 0.000359772 -0.000352547 -0.000075066 12 6 -0.000015060 0.000019071 -0.000436571 13 1 0.000108446 -0.000056493 -0.000170748 14 1 -0.000196606 0.000182764 0.000007428 15 6 -0.002554657 0.002916186 0.000164521 16 6 0.005148404 -0.002173213 0.000832985 17 6 -0.004855451 0.000837741 -0.001844445 18 6 0.001239734 0.000072461 0.001284535 19 8 -0.000306415 -0.000311653 0.000684154 20 1 -0.000070938 -0.000203186 0.000115191 21 1 0.000279586 0.000225159 -0.000404361 22 8 0.001994917 -0.001605460 0.000660513 23 8 -0.001101733 0.000003410 -0.001405033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148404 RMS 0.001188075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003697979 RMS 0.000524532 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 22 23 29 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13199 0.00174 0.00412 0.00763 0.00931 Eigenvalues --- 0.01046 0.01221 0.01392 0.01841 0.02083 Eigenvalues --- 0.02579 0.02735 0.02954 0.03151 0.03321 Eigenvalues --- 0.03404 0.03626 0.03702 0.03802 0.03935 Eigenvalues --- 0.04067 0.04168 0.04320 0.04597 0.05688 Eigenvalues --- 0.06207 0.06522 0.07008 0.07402 0.08484 Eigenvalues --- 0.08569 0.09988 0.10372 0.10587 0.11287 Eigenvalues --- 0.12462 0.13082 0.13287 0.15736 0.22201 Eigenvalues --- 0.27948 0.29500 0.30465 0.31143 0.31780 Eigenvalues --- 0.32034 0.32247 0.32380 0.32557 0.33159 Eigenvalues --- 0.34539 0.36331 0.37308 0.38026 0.38864 Eigenvalues --- 0.40513 0.44597 0.47276 0.48876 0.55355 Eigenvalues --- 0.64752 0.87229 1.01604 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58123 -0.55247 -0.22178 0.19083 0.16526 R1 D75 D77 D67 D83 1 0.14285 0.12635 -0.12558 0.12325 -0.12062 RFO step: Lambda0=1.870584419D-06 Lambda=-4.30528364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03275605 RMS(Int)= 0.00044545 Iteration 2 RMS(Cart)= 0.00056722 RMS(Int)= 0.00010966 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00100 0.00000 -0.00056 -0.00045 2.63422 R2 2.63877 0.00188 0.00000 0.00039 0.00059 2.63936 R3 2.07820 -0.00021 0.00000 -0.00037 -0.00037 2.07783 R4 2.08204 0.00018 0.00000 0.00075 0.00075 2.08279 R5 2.81451 0.00014 0.00000 0.00059 0.00055 2.81506 R6 4.14180 -0.00089 0.00000 -0.03225 -0.03227 4.10953 R7 2.63767 -0.00009 0.00000 -0.00309 -0.00301 2.63466 R8 2.08276 0.00005 0.00000 0.00016 0.00016 2.08292 R9 2.81635 -0.00009 0.00000 -0.00122 -0.00129 2.81507 R10 4.06031 0.00022 0.00000 0.03874 0.03872 4.09903 R11 2.07812 -0.00014 0.00000 -0.00021 -0.00021 2.07790 R12 2.12259 0.00011 0.00000 0.00138 0.00138 2.12397 R13 2.12865 0.00006 0.00000 -0.00051 -0.00051 2.12814 R14 2.87502 0.00070 0.00000 0.00303 0.00289 2.87791 R15 2.12395 0.00020 0.00000 0.00047 0.00047 2.12443 R16 2.12800 0.00007 0.00000 -0.00001 -0.00001 2.12799 R17 2.82219 -0.00191 0.00000 -0.00961 -0.00961 2.81258 R18 2.66312 0.00024 0.00000 0.00091 0.00090 2.66402 R19 2.30363 0.00263 0.00000 0.00207 0.00207 2.30571 R20 2.65540 0.00370 0.00000 0.00892 0.00886 2.66426 R21 2.06655 -0.00005 0.00000 -0.00174 -0.00174 2.06481 R22 2.80940 -0.00036 0.00000 0.00276 0.00276 2.81216 R23 2.06381 0.00005 0.00000 0.00046 0.00046 2.06427 R24 2.66516 0.00044 0.00000 -0.00173 -0.00174 2.66342 R25 2.30485 0.00176 0.00000 0.00014 0.00014 2.30499 A1 2.05992 0.00039 0.00000 0.00275 0.00262 2.06254 A2 2.11638 -0.00117 0.00000 -0.00951 -0.00946 2.10692 A3 2.09427 0.00079 0.00000 0.00771 0.00776 2.10202 A4 2.11107 -0.00014 0.00000 -0.00972 -0.00965 2.10142 A5 2.09325 -0.00008 0.00000 -0.00308 -0.00320 2.09006 A6 1.60776 0.00020 0.00000 0.01095 0.01089 1.61865 A7 2.01706 0.00026 0.00000 0.00796 0.00792 2.02498 A8 1.69873 -0.00012 0.00000 -0.00118 -0.00104 1.69770 A9 1.73776 -0.00023 0.00000 0.00238 0.00232 1.74008 A10 2.10226 0.00017 0.00000 0.00138 0.00142 2.10368 A11 2.07704 -0.00005 0.00000 0.01010 0.00993 2.08697 A12 1.63303 0.00022 0.00000 -0.00935 -0.00942 1.62361 A13 2.02423 -0.00003 0.00000 -0.00346 -0.00353 2.02070 A14 1.70029 -0.00010 0.00000 0.00098 0.00107 1.70136 A15 1.75506 -0.00036 0.00000 -0.01050 -0.01046 1.74460 A16 2.06176 -0.00028 0.00000 -0.00177 -0.00191 2.05985 A17 2.09431 0.00094 0.00000 0.00969 0.00976 2.10407 A18 2.11435 -0.00066 0.00000 -0.00751 -0.00745 2.10690 A19 1.92850 -0.00022 0.00000 -0.00436 -0.00425 1.92426 A20 1.86841 -0.00006 0.00000 0.00306 0.00315 1.87156 A21 1.97832 0.00026 0.00000 0.00282 0.00245 1.98077 A22 1.85811 0.00006 0.00000 -0.00194 -0.00199 1.85612 A23 1.92415 0.00002 0.00000 -0.00371 -0.00364 1.92051 A24 1.90141 -0.00008 0.00000 0.00421 0.00434 1.90575 A25 1.98252 0.00010 0.00000 -0.00190 -0.00223 1.98029 A26 1.92229 -0.00012 0.00000 0.00127 0.00138 1.92367 A27 1.87593 -0.00007 0.00000 -0.00216 -0.00207 1.87386 A28 1.92140 0.00012 0.00000 -0.00085 -0.00080 1.92060 A29 1.90300 -0.00008 0.00000 0.00286 0.00300 1.90600 A30 1.85358 0.00004 0.00000 0.00098 0.00093 1.85451 A31 1.90264 0.00002 0.00000 0.00076 0.00076 1.90340 A32 2.35333 -0.00025 0.00000 -0.00004 -0.00004 2.35329 A33 2.02719 0.00024 0.00000 -0.00070 -0.00070 2.02649 A34 1.75511 0.00001 0.00000 -0.01490 -0.01474 1.74037 A35 1.88889 -0.00056 0.00000 -0.01266 -0.01305 1.87584 A36 1.56186 0.00028 0.00000 0.00221 0.00241 1.56427 A37 1.86375 0.00002 0.00000 0.00313 0.00307 1.86683 A38 2.09417 0.00003 0.00000 0.00696 0.00685 2.10102 A39 2.19550 0.00008 0.00000 0.00298 0.00284 2.19834 A40 1.86223 0.00008 0.00000 0.01171 0.01136 1.87359 A41 1.72518 -0.00002 0.00000 0.00783 0.00800 1.73318 A42 1.55802 0.00013 0.00000 0.00430 0.00447 1.56249 A43 1.87341 -0.00045 0.00000 -0.00565 -0.00562 1.86779 A44 2.20327 0.00007 0.00000 -0.00182 -0.00201 2.20126 A45 2.10641 0.00030 0.00000 -0.00369 -0.00383 2.10258 A46 1.90178 -0.00045 0.00000 0.00139 0.00137 1.90315 A47 2.35562 0.00010 0.00000 -0.00227 -0.00226 2.35336 A48 2.02576 0.00035 0.00000 0.00089 0.00090 2.02666 A49 1.88312 0.00085 0.00000 0.00043 0.00040 1.88352 D1 -2.93032 -0.00019 0.00000 -0.01155 -0.01145 -2.94176 D2 0.59803 -0.00038 0.00000 0.00124 0.00122 0.59925 D3 -1.18762 -0.00022 0.00000 -0.00758 -0.00744 -1.19505 D4 0.04116 0.00001 0.00000 -0.00445 -0.00440 0.03676 D5 -2.71368 -0.00019 0.00000 0.00835 0.00827 -2.70542 D6 1.78386 -0.00003 0.00000 -0.00047 -0.00039 1.78347 D7 -0.00907 0.00005 0.00000 0.00879 0.00884 -0.00023 D8 2.96358 0.00004 0.00000 0.01068 0.01070 2.97427 D9 -2.98278 0.00005 0.00000 0.00351 0.00355 -2.97922 D10 -0.01013 0.00005 0.00000 0.00540 0.00541 -0.00472 D11 -0.53294 0.00027 0.00000 -0.03234 -0.03237 -0.56531 D12 -2.69732 0.00013 0.00000 -0.03081 -0.03075 -2.72807 D13 1.57379 0.00018 0.00000 -0.03144 -0.03142 1.54236 D14 2.97540 0.00016 0.00000 -0.01658 -0.01661 2.95879 D15 0.81102 0.00002 0.00000 -0.01504 -0.01499 0.79603 D16 -1.20106 0.00008 0.00000 -0.01567 -0.01566 -1.21672 D17 1.17861 0.00034 0.00000 -0.01874 -0.01892 1.15969 D18 -0.98577 0.00020 0.00000 -0.01720 -0.01730 -1.00307 D19 -2.99785 0.00026 0.00000 -0.01783 -0.01798 -3.01583 D20 1.07982 -0.00006 0.00000 -0.03806 -0.03825 1.04157 D21 3.02056 -0.00053 0.00000 -0.03786 -0.03793 2.98264 D22 -1.15132 -0.00020 0.00000 -0.04024 -0.04035 -1.19167 D23 -3.08137 -0.00018 0.00000 -0.04617 -0.04627 -3.12763 D24 -1.14062 -0.00065 0.00000 -0.04597 -0.04595 -1.18657 D25 0.97068 -0.00032 0.00000 -0.04836 -0.04837 0.92232 D26 -1.02922 0.00001 0.00000 -0.03764 -0.03775 -1.06697 D27 0.91152 -0.00046 0.00000 -0.03744 -0.03743 0.87410 D28 3.02283 -0.00013 0.00000 -0.03982 -0.03985 2.98298 D29 2.95928 0.00009 0.00000 -0.00898 -0.00905 2.95023 D30 -0.01133 -0.00006 0.00000 -0.01265 -0.01266 -0.02399 D31 -0.61709 0.00034 0.00000 0.01095 0.01099 -0.60610 D32 2.69548 0.00018 0.00000 0.00728 0.00739 2.70287 D33 1.20066 0.00005 0.00000 -0.00467 -0.00480 1.19586 D34 -1.76995 -0.00011 0.00000 -0.00834 -0.00841 -1.77836 D35 2.79967 -0.00030 0.00000 -0.04822 -0.04834 2.75133 D36 -1.46703 -0.00038 0.00000 -0.05107 -0.05114 -1.51817 D37 0.62996 -0.00036 0.00000 -0.04203 -0.04207 0.58789 D38 -0.75773 -0.00001 0.00000 -0.02817 -0.02821 -0.78594 D39 1.25876 -0.00009 0.00000 -0.03102 -0.03101 1.22775 D40 -2.92744 -0.00007 0.00000 -0.02198 -0.02194 -2.94937 D41 1.05229 -0.00033 0.00000 -0.03385 -0.03372 1.01857 D42 3.06878 -0.00041 0.00000 -0.03670 -0.03652 3.03226 D43 -1.11742 -0.00039 0.00000 -0.02766 -0.02745 -1.14487 D44 -2.94160 0.00026 0.00000 -0.03157 -0.03156 -2.97316 D45 -0.99108 0.00010 0.00000 -0.03870 -0.03850 -1.02958 D46 1.23935 0.00017 0.00000 -0.03767 -0.03761 1.20175 D47 1.22373 0.00005 0.00000 -0.03134 -0.03139 1.19234 D48 -3.10894 -0.00011 0.00000 -0.03848 -0.03833 3.13592 D49 -0.87850 -0.00004 0.00000 -0.03744 -0.03744 -0.91594 D50 -0.84047 0.00020 0.00000 -0.02539 -0.02544 -0.86591 D51 1.11004 0.00004 0.00000 -0.03253 -0.03238 1.07767 D52 -2.94271 0.00011 0.00000 -0.03150 -0.03149 -2.97419 D53 -0.06489 0.00007 0.00000 0.05091 0.05090 -0.01399 D54 2.09997 0.00007 0.00000 0.05053 0.05047 2.15044 D55 -2.15632 0.00015 0.00000 0.05288 0.05287 -2.10345 D56 -2.23696 0.00014 0.00000 0.05745 0.05750 -2.17946 D57 -0.07210 0.00015 0.00000 0.05707 0.05707 -0.01504 D58 1.95480 0.00022 0.00000 0.05942 0.05947 2.01427 D59 2.01322 0.00010 0.00000 0.05944 0.05945 2.07267 D60 -2.10510 0.00011 0.00000 0.05906 0.05901 -2.04609 D61 -0.07820 0.00019 0.00000 0.06141 0.06142 -0.01678 D62 1.97415 -0.00061 0.00000 -0.03179 -0.03206 1.94209 D63 0.00431 -0.00001 0.00000 -0.01291 -0.01287 -0.00856 D64 -2.64100 -0.00027 0.00000 -0.03640 -0.03646 -2.67747 D65 -1.17675 -0.00028 0.00000 -0.02847 -0.02868 -1.20542 D66 3.13660 0.00032 0.00000 -0.00959 -0.00949 3.12711 D67 0.49129 0.00006 0.00000 -0.03308 -0.03309 0.45820 D68 0.00323 0.00011 0.00000 0.00961 0.00953 0.01275 D69 -3.13102 -0.00014 0.00000 0.00699 0.00686 -3.12416 D70 -0.05033 -0.00005 0.00000 0.04286 0.04283 -0.00750 D71 -1.88606 0.00012 0.00000 0.03158 0.03151 -1.85455 D72 1.72522 0.00023 0.00000 0.05720 0.05705 1.78227 D73 1.82605 -0.00026 0.00000 0.02203 0.02208 1.84814 D74 -0.00967 -0.00010 0.00000 0.01076 0.01076 0.00109 D75 -2.68158 0.00001 0.00000 0.03637 0.03631 -2.64528 D76 -1.84892 0.00000 0.00000 0.04875 0.04886 -1.80006 D77 2.59854 0.00016 0.00000 0.03747 0.03754 2.63608 D78 -0.07337 0.00027 0.00000 0.06309 0.06308 -0.01029 D79 -1.91976 0.00021 0.00000 -0.01947 -0.01918 -1.93894 D80 1.23088 -0.00005 0.00000 -0.02154 -0.02130 1.20957 D81 0.01204 0.00016 0.00000 -0.00528 -0.00533 0.00671 D82 -3.12051 -0.00010 0.00000 -0.00736 -0.00745 -3.12795 D83 2.71522 0.00000 0.00000 -0.02854 -0.02851 2.68671 D84 -0.41733 -0.00026 0.00000 -0.03061 -0.03063 -0.44796 D85 -0.00925 -0.00018 0.00000 -0.00293 -0.00282 -0.01207 D86 3.12521 0.00003 0.00000 -0.00132 -0.00116 3.12405 Item Value Threshold Converged? Maximum Force 0.003698 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.165993 0.001800 NO RMS Displacement 0.032743 0.001200 NO Predicted change in Energy=-2.361563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566476 2.197657 2.377259 2 6 0 -2.697934 1.640266 1.106361 3 6 0 -0.718226 0.715032 2.708863 4 6 0 -1.546310 1.721524 3.203883 5 1 0 -3.143940 3.088928 2.662141 6 1 0 -1.305486 2.234120 4.146392 7 1 0 0.203105 0.433902 3.244616 8 1 0 -3.358278 2.107691 0.357875 9 6 0 -1.284403 -0.324352 1.804294 10 1 0 -0.468026 -0.790536 1.188278 11 1 0 -1.697485 -1.144658 2.455991 12 6 0 -2.389709 0.198073 0.896181 13 1 0 -2.125064 0.010181 -0.180147 14 1 0 -3.335664 -0.380026 1.093745 15 6 0 0.956977 1.027142 0.449175 16 6 0 0.196084 2.028712 1.244848 17 6 0 -0.832625 2.518224 0.414270 18 6 0 -0.707446 1.817870 -0.892779 19 8 0 0.376681 0.919355 -0.831060 20 1 0 0.684097 2.578311 2.053347 21 1 0 -1.288847 3.509179 0.470247 22 8 0 1.929469 0.320818 0.659115 23 8 0 -1.310120 1.860230 -1.952391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393968 0.000000 3 C 2.392523 2.709855 0.000000 4 C 1.396692 2.394251 1.394201 0.000000 5 H 1.099539 2.172094 3.394356 2.171565 0.000000 6 H 2.172846 3.396081 2.172325 1.099579 2.512690 7 H 3.396133 3.800458 1.102232 2.172576 4.311745 8 H 2.170934 1.102166 3.799542 3.395897 2.513645 9 C 2.886612 2.518910 1.489670 2.492600 3.980484 10 H 3.840112 3.299697 2.154417 3.396441 4.937917 11 H 3.454332 3.252415 2.116917 2.966007 4.478613 12 C 2.494629 1.489664 2.519309 2.890971 3.470522 13 H 3.394145 2.154173 3.289739 3.836054 4.312237 14 H 2.980521 2.118594 3.264772 3.474332 3.811859 15 C 4.183579 3.763800 2.830178 3.786427 5.095654 16 C 2.990424 2.923254 2.169115 2.639720 3.780018 17 C 2.638623 2.174668 2.920573 2.987645 3.274264 18 C 3.780658 2.826684 3.766721 4.182776 4.493278 19 O 4.537570 3.704939 3.711014 4.541161 5.413342 20 H 3.288775 3.635223 2.422400 2.651892 3.909632 21 H 2.643694 2.425490 3.625502 3.276395 2.902133 22 O 5.166049 4.832581 3.371522 4.529776 6.116700 23 O 4.520858 3.366062 4.836228 5.163544 5.115320 6 7 8 9 10 6 H 0.000000 7 H 2.515916 0.000000 8 H 4.310777 4.880399 0.000000 9 C 3.468666 2.205029 3.508264 0.000000 10 H 4.312809 2.485596 4.176463 1.123955 0.000000 11 H 3.798323 2.593458 4.211661 1.126165 1.801129 12 C 3.985587 3.506201 2.207836 1.522925 2.180719 13 H 4.933209 4.162800 2.491953 2.180970 2.293362 14 H 4.502670 4.220380 2.594369 2.171555 2.898414 15 C 4.499438 2.955460 4.449421 2.947315 2.425048 16 C 3.273509 2.557839 3.664212 2.835795 2.896965 17 C 3.772671 3.664423 2.559422 3.196327 3.417589 18 C 5.091577 4.456737 2.945342 3.492305 3.345430 19 O 5.416025 4.108154 4.095807 3.354266 2.777586 20 H 2.908220 2.499793 4.408730 3.516030 3.663995 21 H 3.891027 4.402315 2.501868 4.059022 4.435861 22 O 5.127062 3.110938 5.589627 3.472269 2.695015 23 O 6.110235 5.597601 3.097340 4.345773 4.195174 11 12 13 14 15 11 H 0.000000 12 C 2.171430 0.000000 13 H 2.909587 1.124198 0.000000 14 H 2.263626 1.126082 1.800171 0.000000 15 C 3.973687 3.476704 3.305938 4.563152 0.000000 16 C 3.888798 3.187340 3.390104 4.277628 1.488353 17 C 4.281742 2.835463 2.883402 3.889312 2.329639 18 C 4.579411 2.941789 2.405249 3.960373 2.279560 19 O 4.400798 3.340138 2.740258 4.378901 1.409739 20 H 4.437854 4.056211 4.413068 5.082428 2.248100 21 H 5.076254 3.515215 3.655852 4.438933 3.347339 22 O 4.304786 4.327420 4.152119 5.329326 1.220127 23 O 5.349133 3.470250 2.688431 4.289583 3.406066 16 17 18 19 20 16 C 0.000000 17 C 1.409867 0.000000 18 C 2.330294 1.488134 0.000000 19 O 2.360654 2.360011 1.409422 0.000000 20 H 1.092650 2.233972 3.345791 3.341623 0.000000 21 H 2.235355 1.092366 2.248643 3.342840 2.695409 22 O 2.502920 3.538037 3.406297 2.233835 2.931059 23 O 3.538273 2.502407 1.219749 2.233367 4.531939 21 22 23 21 H 0.000000 22 O 4.534190 0.000000 23 O 2.930642 4.436743 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305551 -0.707966 -0.657754 2 6 0 -1.365840 -1.357182 0.141376 3 6 0 -1.375149 1.352607 0.124906 4 6 0 -2.311031 0.688684 -0.667008 5 1 0 -2.917555 -1.272161 -1.376170 6 1 0 -2.923281 1.240453 -1.394865 7 1 0 -1.219549 2.438406 0.016530 8 1 0 -1.200046 -2.441906 0.038139 9 6 0 -0.973999 0.768263 1.435149 10 1 0 0.030377 1.164912 1.746872 11 1 0 -1.711648 1.134094 2.203453 12 6 0 -0.958458 -0.754570 1.441375 13 1 0 0.058562 -1.128270 1.741106 14 1 0 -1.675412 -1.129142 2.224787 15 6 0 1.423702 1.140991 -0.237802 16 6 0 0.292683 0.704531 -1.101223 17 6 0 0.295532 -0.705333 -1.101248 18 6 0 1.426863 -1.138567 -0.236991 19 8 0 2.078188 0.002103 0.274006 20 1 0 -0.063238 1.345384 -1.911478 21 1 0 -0.065243 -1.350018 -1.905914 22 8 0 1.882667 2.220411 0.098222 23 8 0 1.888462 -2.216328 0.099381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204955 0.8804739 0.6752038 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 470.5454127103 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) = -0.504027902419E-01 A.U. after 15 cycles Convg = 0.6394D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563274 0.000118837 0.000177824 2 6 0.000055226 0.000136880 0.000028128 3 6 0.000113531 -0.000576576 0.000431956 4 6 0.000384320 0.000012029 0.000017957 5 1 0.000242747 0.000169571 -0.000036628 6 1 -0.000135753 0.000165607 -0.000188559 7 1 0.000058784 0.000115053 0.000052448 8 1 -0.000194456 -0.000291927 -0.000065619 9 6 -0.000292621 0.000203032 -0.000625537 10 1 -0.000052606 0.000052871 -0.000058693 11 1 -0.000043198 -0.000041407 -0.000133222 12 6 0.000391898 -0.000036216 0.000128877 13 1 -0.000056758 -0.000139783 0.000139113 14 1 0.000061768 0.000006719 0.000104287 15 6 -0.000449357 0.000474881 -0.000219109 16 6 -0.000252809 0.000416377 -0.000243107 17 6 -0.000037633 -0.000443645 0.000273118 18 6 0.001014992 0.000601143 0.001258855 19 8 0.000093943 -0.000362269 0.000217853 20 1 -0.000068108 -0.000078236 0.000084054 21 1 0.000093371 0.000056133 0.000028166 22 8 0.000586993 -0.000537457 0.000146882 23 8 -0.000950999 -0.000021617 -0.001519044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519044 RMS 0.000385725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001788749 RMS 0.000182108 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 29 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13107 0.00135 0.00411 0.00708 0.00962 Eigenvalues --- 0.01025 0.01201 0.01396 0.01847 0.02086 Eigenvalues --- 0.02567 0.02771 0.02952 0.03143 0.03314 Eigenvalues --- 0.03406 0.03652 0.03703 0.03803 0.03951 Eigenvalues --- 0.04077 0.04151 0.04318 0.04627 0.05666 Eigenvalues --- 0.06224 0.06525 0.07010 0.07404 0.08494 Eigenvalues --- 0.08576 0.09975 0.10369 0.10587 0.11281 Eigenvalues --- 0.12463 0.13084 0.13280 0.15740 0.22221 Eigenvalues --- 0.27962 0.29507 0.30468 0.31151 0.31782 Eigenvalues --- 0.32033 0.32247 0.32381 0.32559 0.33165 Eigenvalues --- 0.34534 0.36331 0.37310 0.38029 0.38865 Eigenvalues --- 0.40512 0.44679 0.47296 0.48895 0.55365 Eigenvalues --- 0.64766 0.87362 1.01627 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58177 -0.55085 -0.22287 0.19042 0.16467 R1 D75 D77 D83 D67 1 0.14350 0.12728 -0.12543 -0.12133 0.11746 RFO step: Lambda0=3.588337594D-07 Lambda=-6.57384449D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01510610 RMS(Int)= 0.00011546 Iteration 2 RMS(Cart)= 0.00014016 RMS(Int)= 0.00002869 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00010 0.00000 0.00051 0.00053 2.63475 R2 2.63936 0.00012 0.00000 0.00011 0.00012 2.63949 R3 2.07783 0.00000 0.00000 -0.00007 -0.00007 2.07776 R4 2.08279 0.00004 0.00000 0.00036 0.00036 2.08316 R5 2.81506 0.00006 0.00000 0.00024 0.00024 2.81529 R6 4.10953 0.00016 0.00000 -0.00927 -0.00928 4.10025 R7 2.63466 0.00014 0.00000 0.00031 0.00030 2.63496 R8 2.08292 0.00005 0.00000 -0.00025 -0.00025 2.08267 R9 2.81507 0.00026 0.00000 -0.00017 -0.00017 2.81490 R10 4.09903 -0.00004 0.00000 0.00519 0.00519 4.10423 R11 2.07790 -0.00011 0.00000 -0.00029 -0.00029 2.07762 R12 2.12397 -0.00003 0.00000 0.00025 0.00025 2.12422 R13 2.12814 -0.00003 0.00000 -0.00009 -0.00009 2.12805 R14 2.87791 -0.00046 0.00000 -0.00273 -0.00273 2.87518 R15 2.12443 -0.00012 0.00000 -0.00055 -0.00055 2.12388 R16 2.12799 -0.00004 0.00000 0.00039 0.00039 2.12838 R17 2.81258 0.00013 0.00000 0.00046 0.00046 2.81304 R18 2.66402 -0.00013 0.00000 -0.00011 -0.00012 2.66390 R19 2.30571 0.00080 0.00000 0.00220 0.00220 2.30791 R20 2.66426 -0.00015 0.00000 -0.00264 -0.00264 2.66162 R21 2.06481 -0.00001 0.00000 -0.00033 -0.00033 2.06448 R22 2.81216 0.00004 0.00000 0.00086 0.00087 2.81303 R23 2.06427 0.00001 0.00000 0.00090 0.00090 2.06517 R24 2.66342 0.00025 0.00000 -0.00011 -0.00011 2.66331 R25 2.30499 0.00179 0.00000 0.00276 0.00276 2.30775 A1 2.06254 -0.00015 0.00000 -0.00132 -0.00133 2.06121 A2 2.10692 0.00015 0.00000 0.00301 0.00301 2.10993 A3 2.10202 -0.00001 0.00000 -0.00275 -0.00275 2.09927 A4 2.10142 0.00003 0.00000 0.00513 0.00509 2.10651 A5 2.09006 0.00007 0.00000 -0.00304 -0.00307 2.08699 A6 1.61865 -0.00005 0.00000 -0.00056 -0.00056 1.61809 A7 2.02498 -0.00010 0.00000 -0.00645 -0.00645 2.01853 A8 1.69770 0.00013 0.00000 0.00887 0.00891 1.70660 A9 1.74008 -0.00006 0.00000 0.00343 0.00340 1.74348 A10 2.10368 -0.00006 0.00000 -0.00092 -0.00091 2.10277 A11 2.08697 -0.00003 0.00000 0.00261 0.00253 2.08951 A12 1.62361 -0.00013 0.00000 -0.01004 -0.01003 1.61358 A13 2.02070 0.00015 0.00000 0.00176 0.00178 2.02249 A14 1.70136 -0.00001 0.00000 0.00471 0.00472 1.70609 A15 1.74460 -0.00003 0.00000 -0.00316 -0.00318 1.74142 A16 2.05985 0.00008 0.00000 0.00339 0.00335 2.06320 A17 2.10407 -0.00027 0.00000 -0.00686 -0.00685 2.09722 A18 2.10690 0.00019 0.00000 0.00278 0.00279 2.10970 A19 1.92426 0.00005 0.00000 -0.00070 -0.00065 1.92361 A20 1.87156 0.00006 0.00000 0.00258 0.00261 1.87417 A21 1.98077 0.00002 0.00000 0.00126 0.00113 1.98190 A22 1.85612 0.00001 0.00000 -0.00211 -0.00213 1.85399 A23 1.92051 -0.00003 0.00000 -0.00067 -0.00066 1.91986 A24 1.90575 -0.00011 0.00000 -0.00051 -0.00046 1.90529 A25 1.98029 0.00014 0.00000 0.00205 0.00193 1.98222 A26 1.92367 0.00003 0.00000 0.00110 0.00114 1.92481 A27 1.87386 -0.00001 0.00000 -0.00246 -0.00242 1.87144 A28 1.92060 -0.00010 0.00000 0.00010 0.00012 1.92073 A29 1.90600 -0.00009 0.00000 -0.00173 -0.00168 1.90431 A30 1.85451 0.00002 0.00000 0.00076 0.00074 1.85525 A31 1.90340 0.00000 0.00000 -0.00075 -0.00076 1.90264 A32 2.35329 0.00002 0.00000 0.00107 0.00107 2.35436 A33 2.02649 -0.00003 0.00000 -0.00030 -0.00030 2.02619 A34 1.74037 -0.00012 0.00000 -0.00706 -0.00704 1.73333 A35 1.87584 0.00007 0.00000 -0.00031 -0.00039 1.87545 A36 1.56427 -0.00005 0.00000 0.00010 0.00014 1.56442 A37 1.86683 0.00005 0.00000 0.00123 0.00124 1.86807 A38 2.10102 -0.00005 0.00000 0.00121 0.00118 2.10220 A39 2.19834 0.00004 0.00000 0.00099 0.00098 2.19932 A40 1.87359 -0.00002 0.00000 0.00277 0.00268 1.87627 A41 1.73318 0.00009 0.00000 0.01041 0.01045 1.74364 A42 1.56249 0.00001 0.00000 0.00118 0.00123 1.56373 A43 1.86779 0.00000 0.00000 -0.00055 -0.00058 1.86722 A44 2.20126 0.00000 0.00000 -0.00332 -0.00334 2.19792 A45 2.10258 -0.00004 0.00000 -0.00301 -0.00307 2.09952 A46 1.90315 -0.00003 0.00000 0.00017 0.00018 1.90333 A47 2.35336 0.00002 0.00000 -0.00002 -0.00003 2.35332 A48 2.02666 0.00001 0.00000 -0.00013 -0.00014 2.02652 A49 1.88352 -0.00003 0.00000 -0.00016 -0.00017 1.88335 D1 -2.94176 -0.00012 0.00000 -0.01420 -0.01423 -2.95599 D2 0.59925 -0.00008 0.00000 -0.00025 -0.00027 0.59898 D3 -1.19505 0.00000 0.00000 -0.00337 -0.00334 -1.19839 D4 0.03676 -0.00019 0.00000 -0.02176 -0.02180 0.01496 D5 -2.70542 -0.00016 0.00000 -0.00782 -0.00783 -2.71325 D6 1.78347 -0.00007 0.00000 -0.01094 -0.01091 1.77256 D7 -0.00023 -0.00003 0.00000 0.00414 0.00413 0.00391 D8 2.97427 0.00000 0.00000 -0.00021 -0.00019 2.97408 D9 -2.97922 0.00003 0.00000 0.01112 0.01109 -2.96813 D10 -0.00472 0.00006 0.00000 0.00677 0.00677 0.00205 D11 -0.56531 0.00001 0.00000 -0.01823 -0.01822 -0.58353 D12 -2.72807 0.00001 0.00000 -0.02072 -0.02068 -2.74875 D13 1.54236 -0.00002 0.00000 -0.02083 -0.02081 1.52155 D14 2.95879 0.00002 0.00000 -0.00741 -0.00746 2.95133 D15 0.79603 0.00002 0.00000 -0.00990 -0.00993 0.78611 D16 -1.21672 -0.00001 0.00000 -0.01001 -0.01005 -1.22677 D17 1.15969 -0.00006 0.00000 -0.01761 -0.01764 1.14205 D18 -1.00307 -0.00006 0.00000 -0.02010 -0.02010 -1.02317 D19 -3.01583 -0.00010 0.00000 -0.02021 -0.02022 -3.03605 D20 1.04157 0.00007 0.00000 -0.01525 -0.01526 1.02631 D21 2.98264 0.00010 0.00000 -0.01087 -0.01086 2.97177 D22 -1.19167 0.00007 0.00000 -0.01279 -0.01279 -1.20446 D23 -3.12763 0.00010 0.00000 -0.00896 -0.00898 -3.13661 D24 -1.18657 0.00013 0.00000 -0.00458 -0.00458 -1.19114 D25 0.92232 0.00011 0.00000 -0.00650 -0.00650 0.91581 D26 -1.06697 0.00002 0.00000 -0.01254 -0.01252 -1.07949 D27 0.87410 0.00005 0.00000 -0.00816 -0.00812 0.86598 D28 2.98298 0.00002 0.00000 -0.01008 -0.01005 2.97293 D29 2.95023 -0.00003 0.00000 -0.00104 -0.00102 2.94920 D30 -0.02399 -0.00001 0.00000 0.00427 0.00430 -0.01970 D31 -0.60610 0.00019 0.00000 0.00887 0.00890 -0.59720 D32 2.70287 0.00020 0.00000 0.01419 0.01422 2.71709 D33 1.19586 0.00007 0.00000 -0.00029 -0.00032 1.19554 D34 -1.77836 0.00008 0.00000 0.00503 0.00500 -1.77335 D35 2.75133 -0.00016 0.00000 -0.02724 -0.02725 2.72408 D36 -1.51817 -0.00009 0.00000 -0.02866 -0.02866 -1.54683 D37 0.58789 -0.00018 0.00000 -0.02674 -0.02672 0.56117 D38 -0.78594 0.00000 0.00000 -0.01841 -0.01840 -0.80434 D39 1.22775 0.00007 0.00000 -0.01983 -0.01981 1.20794 D40 -2.94937 -0.00002 0.00000 -0.01791 -0.01788 -2.96725 D41 1.01857 0.00002 0.00000 -0.01418 -0.01416 1.00441 D42 3.03226 0.00008 0.00000 -0.01560 -0.01557 3.01669 D43 -1.14487 0.00000 0.00000 -0.01368 -0.01363 -1.15850 D44 -2.97316 -0.00010 0.00000 -0.01508 -0.01509 -2.98824 D45 -1.02958 -0.00007 0.00000 -0.01670 -0.01669 -1.04627 D46 1.20175 -0.00003 0.00000 -0.01567 -0.01567 1.18608 D47 1.19234 -0.00002 0.00000 -0.01295 -0.01295 1.17939 D48 3.13592 0.00001 0.00000 -0.01456 -0.01455 3.12137 D49 -0.91594 0.00005 0.00000 -0.01353 -0.01353 -0.92947 D50 -0.86591 -0.00016 0.00000 -0.01529 -0.01530 -0.88122 D51 1.07767 -0.00013 0.00000 -0.01690 -0.01690 1.06076 D52 -2.97419 -0.00010 0.00000 -0.01587 -0.01589 -2.99008 D53 -0.01399 0.00004 0.00000 0.02892 0.02893 0.01494 D54 2.15044 0.00011 0.00000 0.03195 0.03194 2.18237 D55 -2.10345 0.00003 0.00000 0.03192 0.03193 -2.07152 D56 -2.17946 -0.00002 0.00000 0.02942 0.02945 -2.15001 D57 -0.01504 0.00005 0.00000 0.03246 0.03246 0.01743 D58 2.01427 -0.00003 0.00000 0.03243 0.03245 2.04672 D59 2.07267 0.00005 0.00000 0.03265 0.03266 2.10533 D60 -2.04609 0.00012 0.00000 0.03568 0.03567 -2.01042 D61 -0.01678 0.00004 0.00000 0.03565 0.03566 0.01887 D62 1.94209 0.00008 0.00000 -0.00540 -0.00546 1.93663 D63 -0.00856 0.00003 0.00000 -0.00264 -0.00263 -0.01118 D64 -2.67747 -0.00007 0.00000 -0.00928 -0.00929 -2.68676 D65 -1.20542 0.00012 0.00000 -0.00038 -0.00043 -1.20585 D66 3.12711 0.00007 0.00000 0.00238 0.00241 3.12952 D67 0.45820 -0.00002 0.00000 -0.00426 -0.00425 0.45395 D68 0.01275 0.00007 0.00000 0.00472 0.00470 0.01746 D69 -3.12416 0.00003 0.00000 0.00075 0.00073 -3.12343 D70 -0.00750 0.00007 0.00000 0.01975 0.01977 0.01226 D71 -1.85455 -0.00003 0.00000 0.00714 0.00715 -1.84740 D72 1.78227 0.00007 0.00000 0.02198 0.02197 1.80424 D73 1.84814 -0.00001 0.00000 0.01219 0.01220 1.86034 D74 0.00109 -0.00011 0.00000 -0.00042 -0.00041 0.00068 D75 -2.64528 -0.00001 0.00000 0.01442 0.01441 -2.63087 D76 -1.80006 0.00006 0.00000 0.01939 0.01942 -1.78064 D77 2.63608 -0.00003 0.00000 0.00679 0.00680 2.64288 D78 -0.01029 0.00006 0.00000 0.02163 0.02162 0.01134 D79 -1.93894 0.00014 0.00000 -0.00360 -0.00355 -1.94250 D80 1.20957 -0.00004 0.00000 -0.00706 -0.00701 1.20256 D81 0.00671 0.00016 0.00000 0.00334 0.00333 0.01004 D82 -3.12795 -0.00003 0.00000 -0.00011 -0.00013 -3.12809 D83 2.68671 0.00008 0.00000 -0.01065 -0.01064 2.67608 D84 -0.44796 -0.00011 0.00000 -0.01410 -0.01410 -0.46205 D85 -0.01207 -0.00014 0.00000 -0.00499 -0.00497 -0.01704 D86 3.12405 0.00001 0.00000 -0.00227 -0.00224 3.12182 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.071421 0.001800 NO RMS Displacement 0.015109 0.001200 NO Predicted change in Energy=-3.344876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561127 2.201961 2.378704 2 6 0 -2.700313 1.645344 1.107982 3 6 0 -0.719128 0.706305 2.705291 4 6 0 -1.542364 1.716339 3.201637 5 1 0 -3.123756 3.102046 2.665413 6 1 0 -1.299190 2.231301 4.142073 7 1 0 0.200748 0.421026 3.241079 8 1 0 -3.367664 2.106628 0.361620 9 6 0 -1.284217 -0.323765 1.789605 10 1 0 -0.469161 -0.770720 1.157556 11 1 0 -1.681280 -1.161141 2.429357 12 6 0 -2.403144 0.200145 0.901677 13 1 0 -2.162858 0.002071 -0.178231 14 1 0 -3.348522 -0.369931 1.124841 15 6 0 0.965399 1.036915 0.462012 16 6 0 0.190682 2.035537 1.248453 17 6 0 -0.837103 2.512186 0.411644 18 6 0 -0.698322 1.807354 -0.892143 19 8 0 0.390791 0.915805 -0.819527 20 1 0 0.666100 2.589526 2.061212 21 1 0 -1.291500 3.505093 0.455906 22 8 0 1.942633 0.337832 0.680765 23 8 0 -1.296332 1.839784 -1.956420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394249 0.000000 3 C 2.395122 2.712616 0.000000 4 C 1.396756 2.393592 1.394362 0.000000 5 H 1.099503 2.174138 3.394614 2.169913 0.000000 6 H 2.168598 3.392964 2.174035 1.099427 2.503550 7 H 3.397554 3.803316 1.102099 2.172056 4.309476 8 H 2.174446 1.102359 3.803741 3.398492 2.521470 9 C 2.890818 2.519390 1.489581 2.494493 3.985866 10 H 3.834626 3.289052 2.153967 3.393449 4.931412 11 H 3.476658 3.265091 2.118781 2.982550 4.506798 12 C 2.492757 1.489789 2.518955 2.886106 3.471467 13 H 3.396476 2.154889 3.300758 3.840213 4.315030 14 H 2.967623 2.117024 3.251127 3.453667 3.805063 15 C 4.179405 3.771593 2.824754 3.775717 5.083398 16 C 2.979533 2.920588 2.171863 2.630640 3.759085 17 C 2.633975 2.169759 2.921633 2.985771 3.264382 18 C 3.784732 2.834557 3.762217 4.180876 4.496127 19 O 4.538359 3.715164 3.701372 4.532958 5.410776 20 H 3.265884 3.623929 2.424915 2.634452 3.871788 21 H 2.647122 2.422524 3.636008 3.286581 2.898539 22 O 5.161573 4.842422 3.364439 4.516667 6.103115 23 O 4.530361 3.376318 4.832131 5.165397 5.127779 6 7 8 9 10 6 H 0.000000 7 H 2.517677 0.000000 8 H 4.311143 4.885294 0.000000 9 C 3.473138 2.206039 3.505239 0.000000 10 H 4.313748 2.492008 4.161006 1.124087 0.000000 11 H 3.819431 2.589241 4.218737 1.126118 1.799761 12 C 3.980513 3.507399 2.203778 1.521479 2.179070 13 H 4.937653 4.177779 2.484383 2.179578 2.291319 14 H 4.479940 4.207302 2.591566 2.169194 2.907306 15 C 4.483054 2.947410 4.464281 2.945289 2.410247 16 C 3.260534 2.564626 3.667881 2.834515 2.884221 17 C 3.769419 3.668213 2.563341 3.184542 3.386627 18 C 5.087642 4.451265 2.964266 3.475156 3.301552 19 O 5.404077 4.095051 4.115720 3.339124 2.737287 20 H 2.884558 2.512177 4.403754 3.516357 3.660145 21 H 3.900055 4.415366 2.505005 4.054498 4.410344 22 O 5.106398 3.097789 5.606224 3.475600 2.696844 23 O 6.111048 5.591790 3.120085 4.325944 4.146780 11 12 13 14 15 11 H 0.000000 12 C 2.169792 0.000000 13 H 2.895600 1.123909 0.000000 14 H 2.259973 1.126289 1.800605 0.000000 15 C 3.963182 3.498653 3.356607 4.585682 0.000000 16 C 3.888126 3.196381 3.421924 4.281065 1.488597 17 C 4.275177 2.835164 2.899355 3.888763 2.329802 18 C 4.561856 2.950818 2.431787 3.978989 2.279316 19 O 4.377491 3.358688 2.786987 4.406375 1.409676 20 H 4.439958 4.058808 4.439936 5.074679 2.248916 21 H 5.081356 3.515274 3.665046 4.437862 3.344478 22 O 4.293861 4.353567 4.207811 5.356721 1.221293 23 O 5.328112 3.475941 2.700002 4.311437 3.407175 16 17 18 19 20 16 C 0.000000 17 C 1.408469 0.000000 18 C 2.329065 1.488593 0.000000 19 O 2.360166 2.360496 1.409362 0.000000 20 H 1.092476 2.233086 3.346004 3.343022 0.000000 21 H 2.232619 1.092840 2.247535 3.340845 2.692112 22 O 2.504756 3.539376 3.407078 2.234534 2.933479 23 O 3.538465 2.504145 1.221210 2.234423 4.533720 21 22 23 21 H 0.000000 22 O 4.532298 0.000000 23 O 2.931313 4.438637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308743 -0.681854 -0.673066 2 6 0 -1.380824 -1.352936 0.122261 3 6 0 -1.361141 1.359502 0.146400 4 6 0 -2.299743 0.714795 -0.658352 5 1 0 -2.917097 -1.224592 -1.410798 6 1 0 -2.903143 1.278776 -1.384006 7 1 0 -1.196764 2.445300 0.053419 8 1 0 -1.230070 -2.439736 0.015797 9 6 0 -0.957949 0.749656 1.444234 10 1 0 0.060358 1.117431 1.746497 11 1 0 -1.673560 1.124486 2.228801 12 6 0 -0.979920 -0.771630 1.434066 13 1 0 0.021416 -1.173556 1.748636 14 1 0 -1.721184 -1.134806 2.200329 15 6 0 1.428569 1.137582 -0.237660 16 6 0 0.293791 0.705019 -1.098525 17 6 0 0.290363 -0.703446 -1.099683 18 6 0 1.422732 -1.141727 -0.238544 19 8 0 2.077488 -0.004135 0.274759 20 1 0 -0.066728 1.348884 -1.904111 21 1 0 -0.064593 -1.343217 -1.911470 22 8 0 1.892164 2.215833 0.099995 23 8 0 1.881417 -2.222790 0.096512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195706 0.8806229 0.6753102 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 470.5202277694 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) = -0.503986253339E-01 A.U. after 12 cycles Convg = 0.6543D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212678 0.000041662 -0.000411952 2 6 -0.000345509 -0.000319515 0.000115913 3 6 -0.000758051 0.000357591 0.000401376 4 6 0.000329509 -0.000018077 0.000162132 5 1 -0.000163904 -0.000076937 -0.000148750 6 1 0.000236874 -0.000213969 0.000195368 7 1 0.000132721 0.000040189 -0.000066492 8 1 0.000231854 0.000385536 0.000206421 9 6 0.000360092 -0.000248164 0.000039310 10 1 0.000043788 -0.000077573 0.000009009 11 1 -0.000031013 0.000039315 0.000094718 12 6 -0.000233776 -0.000074998 -0.000169744 13 1 0.000144024 0.000163831 -0.000051550 14 1 -0.000040096 -0.000035924 -0.000091846 15 6 0.001006925 -0.000832963 0.000394109 16 6 0.001560329 -0.000781987 0.000531687 17 6 -0.000708411 0.000880045 -0.001200523 18 6 -0.001033730 -0.000072493 -0.001130574 19 8 0.000153917 -0.000020116 -0.000014923 20 1 0.000121648 0.000006632 0.000022182 21 1 -0.000181126 -0.000140712 0.000066469 22 8 -0.001358843 0.001075369 -0.000291955 23 8 0.000745452 -0.000076742 0.001339614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560329 RMS 0.000511879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001755144 RMS 0.000239877 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 29 32 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13056 -0.00039 0.00394 0.00698 0.00885 Eigenvalues --- 0.01042 0.01203 0.01467 0.01853 0.02082 Eigenvalues --- 0.02561 0.02785 0.02957 0.03140 0.03308 Eigenvalues --- 0.03408 0.03686 0.03718 0.03805 0.03992 Eigenvalues --- 0.04080 0.04155 0.04296 0.04630 0.05690 Eigenvalues --- 0.06246 0.06531 0.07011 0.07405 0.08503 Eigenvalues --- 0.08588 0.09995 0.10373 0.10595 0.11288 Eigenvalues --- 0.12506 0.13095 0.13273 0.15736 0.22240 Eigenvalues --- 0.27999 0.29511 0.30475 0.31172 0.31782 Eigenvalues --- 0.32033 0.32247 0.32383 0.32559 0.33167 Eigenvalues --- 0.34531 0.36337 0.37311 0.38034 0.38869 Eigenvalues --- 0.40529 0.44813 0.47334 0.48977 0.55403 Eigenvalues --- 0.64840 0.87607 1.01625 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 0.58320 0.54998 0.22381 -0.18980 -0.16452 R1 D75 D77 D83 D64 1 -0.14379 -0.12627 0.12525 0.11874 -0.11356 RFO step: Lambda0=3.643307789D-07 Lambda=-3.91328244D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08977579 RMS(Int)= 0.00286137 Iteration 2 RMS(Cart)= 0.00387454 RMS(Int)= 0.00079155 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00079154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 -0.00011 0.00000 0.00443 0.00478 2.63953 R2 2.63949 0.00067 0.00000 -0.00362 -0.00285 2.63664 R3 2.07776 -0.00002 0.00000 0.00000 0.00000 2.07776 R4 2.08316 -0.00012 0.00000 -0.00194 -0.00194 2.08122 R5 2.81529 0.00006 0.00000 -0.00076 -0.00084 2.81446 R6 4.10025 -0.00003 0.00000 -0.03175 -0.03208 4.06817 R7 2.63496 -0.00020 0.00000 -0.00399 -0.00362 2.63134 R8 2.08267 0.00007 0.00000 0.00224 0.00224 2.08490 R9 2.81490 0.00012 0.00000 0.00203 0.00184 2.81674 R10 4.10423 0.00026 0.00000 0.02175 0.02180 4.12602 R11 2.07762 0.00012 0.00000 0.00130 0.00130 2.07892 R12 2.12422 0.00006 0.00000 0.00180 0.00180 2.12602 R13 2.12805 0.00004 0.00000 -0.00098 -0.00098 2.12707 R14 2.87518 0.00032 0.00000 0.00659 0.00628 2.88146 R15 2.12388 0.00005 0.00000 -0.00006 -0.00006 2.12382 R16 2.12838 0.00003 0.00000 -0.00018 -0.00018 2.12820 R17 2.81304 -0.00041 0.00000 -0.00973 -0.00968 2.80336 R18 2.66390 0.00012 0.00000 0.00042 0.00070 2.66460 R19 2.30791 -0.00176 0.00000 -0.01272 -0.01272 2.29519 R20 2.66162 0.00119 0.00000 0.02491 0.02421 2.68584 R21 2.06448 0.00007 0.00000 -0.00157 -0.00157 2.06291 R22 2.81303 -0.00016 0.00000 0.00216 0.00197 2.81500 R23 2.06517 -0.00005 0.00000 -0.00135 -0.00135 2.06382 R24 2.66331 0.00022 0.00000 0.00088 0.00102 2.66433 R25 2.30775 -0.00153 0.00000 -0.01359 -0.01359 2.29416 A1 2.06121 0.00007 0.00000 -0.00158 -0.00224 2.05897 A2 2.10993 -0.00025 0.00000 -0.00779 -0.00742 2.10251 A3 2.09927 0.00018 0.00000 0.01009 0.01030 2.10958 A4 2.10651 -0.00013 0.00000 -0.02535 -0.02490 2.08161 A5 2.08699 0.00001 0.00000 -0.00235 -0.00256 2.08443 A6 1.61809 0.00012 0.00000 0.03564 0.03507 1.65316 A7 2.01853 0.00016 0.00000 0.02400 0.02387 2.04240 A8 1.70660 -0.00018 0.00000 -0.01975 -0.01811 1.68849 A9 1.74348 -0.00005 0.00000 -0.00918 -0.01014 1.73334 A10 2.10277 0.00002 0.00000 0.00064 0.00083 2.10360 A11 2.08951 0.00007 0.00000 0.01970 0.01954 2.10904 A12 1.61358 0.00019 0.00000 -0.01342 -0.01431 1.59927 A13 2.02249 -0.00008 0.00000 -0.01212 -0.01225 2.01024 A14 1.70609 -0.00010 0.00000 -0.00252 -0.00145 1.70464 A15 1.74142 -0.00010 0.00000 -0.00422 -0.00468 1.73674 A16 2.06320 -0.00012 0.00000 -0.00500 -0.00572 2.05749 A17 2.09722 0.00041 0.00000 0.02133 0.02161 2.11883 A18 2.10970 -0.00029 0.00000 -0.01460 -0.01431 2.09539 A19 1.92361 -0.00004 0.00000 -0.00555 -0.00526 1.91835 A20 1.87417 -0.00003 0.00000 0.00575 0.00635 1.88052 A21 1.98190 0.00003 0.00000 -0.00060 -0.00208 1.97983 A22 1.85399 0.00001 0.00000 -0.00038 -0.00059 1.85341 A23 1.91986 0.00004 0.00000 -0.00194 -0.00184 1.91801 A24 1.90529 -0.00002 0.00000 0.00304 0.00379 1.90908 A25 1.98222 -0.00002 0.00000 -0.01012 -0.01177 1.97045 A26 1.92481 -0.00006 0.00000 0.00325 0.00395 1.92876 A27 1.87144 0.00001 0.00000 -0.00017 0.00013 1.87157 A28 1.92073 0.00006 0.00000 0.00006 0.00000 1.92073 A29 1.90431 -0.00001 0.00000 0.00455 0.00558 1.90990 A30 1.85525 0.00003 0.00000 0.00335 0.00309 1.85834 A31 1.90264 0.00007 0.00000 0.00253 0.00225 1.90489 A32 2.35436 -0.00009 0.00000 -0.00267 -0.00261 2.35174 A33 2.02619 0.00003 0.00000 0.00014 0.00022 2.02641 A34 1.73333 0.00015 0.00000 -0.04167 -0.03998 1.69335 A35 1.87545 -0.00020 0.00000 -0.02059 -0.02407 1.85138 A36 1.56442 0.00007 0.00000 0.02498 0.02620 1.59061 A37 1.86807 -0.00009 0.00000 0.00119 0.00056 1.86863 A38 2.10220 0.00006 0.00000 0.01244 0.01244 2.11464 A39 2.19932 0.00003 0.00000 0.00283 0.00303 2.20235 A40 1.87627 -0.00001 0.00000 0.00901 0.00575 1.88202 A41 1.74364 -0.00006 0.00000 0.02579 0.02701 1.77064 A42 1.56373 -0.00003 0.00000 -0.00563 -0.00403 1.55970 A43 1.86722 -0.00008 0.00000 -0.00854 -0.00826 1.85896 A44 2.19792 0.00004 0.00000 -0.00270 -0.00272 2.19520 A45 2.09952 0.00011 0.00000 -0.00228 -0.00272 2.09680 A46 1.90333 -0.00007 0.00000 0.00343 0.00290 1.90623 A47 2.35332 0.00006 0.00000 0.00011 0.00037 2.35369 A48 2.02652 0.00001 0.00000 -0.00353 -0.00327 2.02326 A49 1.88335 0.00018 0.00000 0.00122 0.00112 1.88446 D1 -2.95599 0.00012 0.00000 0.00897 0.00953 -2.94646 D2 0.59898 -0.00002 0.00000 0.01360 0.01366 0.61264 D3 -1.19839 -0.00004 0.00000 0.00356 0.00507 -1.19332 D4 0.01496 0.00015 0.00000 0.01476 0.01486 0.02982 D5 -2.71325 0.00001 0.00000 0.01939 0.01899 -2.69426 D6 1.77256 0.00000 0.00000 0.00936 0.01040 1.78296 D7 0.00391 -0.00003 0.00000 0.01755 0.01780 0.02170 D8 2.97408 0.00000 0.00000 0.02725 0.02700 3.00108 D9 -2.96813 -0.00002 0.00000 0.01361 0.01425 -2.95388 D10 0.00205 0.00001 0.00000 0.02330 0.02345 0.02550 D11 -0.58353 0.00006 0.00000 -0.07468 -0.07500 -0.65853 D12 -2.74875 0.00005 0.00000 -0.06979 -0.06936 -2.81812 D13 1.52155 0.00005 0.00000 -0.07535 -0.07517 1.44639 D14 2.95133 -0.00001 0.00000 -0.05927 -0.05994 2.89138 D15 0.78611 -0.00002 0.00000 -0.05438 -0.05431 0.73180 D16 -1.22677 -0.00002 0.00000 -0.05994 -0.06011 -1.28688 D17 1.14205 0.00018 0.00000 -0.03878 -0.04041 1.10164 D18 -1.02317 0.00016 0.00000 -0.03388 -0.03478 -1.05795 D19 -3.03605 0.00016 0.00000 -0.03944 -0.04058 -3.07663 D20 1.02631 0.00002 0.00000 -0.11622 -0.11680 0.90951 D21 2.97177 -0.00011 0.00000 -0.11225 -0.11273 2.85904 D22 -1.20446 -0.00001 0.00000 -0.11323 -0.11363 -1.31809 D23 -3.13661 -0.00012 0.00000 -0.13806 -0.13837 3.00821 D24 -1.19114 -0.00024 0.00000 -0.13408 -0.13430 -1.32544 D25 0.91581 -0.00015 0.00000 -0.13507 -0.13520 0.78061 D26 -1.07949 -0.00001 0.00000 -0.12058 -0.12064 -1.20013 D27 0.86598 -0.00013 0.00000 -0.11660 -0.11657 0.74941 D28 2.97293 -0.00004 0.00000 -0.11759 -0.11747 2.85546 D29 2.94920 0.00005 0.00000 -0.00764 -0.00834 2.94087 D30 -0.01970 -0.00005 0.00000 -0.02109 -0.02108 -0.04077 D31 -0.59720 0.00005 0.00000 0.01285 0.01281 -0.58439 D32 2.71709 -0.00005 0.00000 -0.00061 0.00007 2.71715 D33 1.19554 0.00005 0.00000 0.00335 0.00189 1.19744 D34 -1.77335 -0.00005 0.00000 -0.01010 -0.01085 -1.78420 D35 2.72408 0.00007 0.00000 -0.08176 -0.08247 2.64161 D36 -1.54683 0.00004 0.00000 -0.08190 -0.08240 -1.62923 D37 0.56117 0.00002 0.00000 -0.07446 -0.07451 0.48666 D38 -0.80434 0.00009 0.00000 -0.05973 -0.05993 -0.86427 D39 1.20794 0.00006 0.00000 -0.05987 -0.05986 1.14807 D40 -2.96725 0.00004 0.00000 -0.05244 -0.05197 -3.01922 D41 1.00441 -0.00011 0.00000 -0.06849 -0.06761 0.93680 D42 3.01669 -0.00013 0.00000 -0.06863 -0.06754 2.94915 D43 -1.15850 -0.00016 0.00000 -0.06120 -0.05965 -1.21815 D44 -2.98824 0.00013 0.00000 -0.09495 -0.09490 -3.08314 D45 -1.04627 0.00003 0.00000 -0.11651 -0.11576 -1.16203 D46 1.18608 0.00004 0.00000 -0.10851 -0.10824 1.07784 D47 1.17939 0.00009 0.00000 -0.09278 -0.09300 1.08639 D48 3.12137 -0.00001 0.00000 -0.11435 -0.11386 3.00751 D49 -0.92947 0.00001 0.00000 -0.10635 -0.10633 -1.03581 D50 -0.88122 0.00023 0.00000 -0.07841 -0.07871 -0.95993 D51 1.06076 0.00013 0.00000 -0.09998 -0.09957 0.96119 D52 -2.99008 0.00015 0.00000 -0.09197 -0.09205 -3.08213 D53 0.01494 -0.00002 0.00000 0.10050 0.10015 0.11509 D54 2.18237 -0.00007 0.00000 0.09737 0.09673 2.27910 D55 -2.07152 -0.00001 0.00000 0.10407 0.10372 -1.96780 D56 -2.15001 -0.00002 0.00000 0.10975 0.10997 -2.04004 D57 0.01743 -0.00007 0.00000 0.10661 0.10655 0.12397 D58 2.04672 -0.00002 0.00000 0.11332 0.11353 2.16025 D59 2.10533 -0.00005 0.00000 0.10955 0.10954 2.21487 D60 -2.01042 -0.00010 0.00000 0.10641 0.10612 -1.90430 D61 0.01887 -0.00004 0.00000 0.11312 0.11310 0.13198 D62 1.93663 -0.00020 0.00000 -0.08242 -0.08466 1.85197 D63 -0.01118 -0.00002 0.00000 -0.04395 -0.04359 -0.05477 D64 -2.68676 -0.00002 0.00000 -0.07543 -0.07570 -2.76246 D65 -1.20585 -0.00018 0.00000 -0.10116 -0.10294 -1.30879 D66 3.12952 0.00001 0.00000 -0.06270 -0.06187 3.06765 D67 0.45395 0.00001 0.00000 -0.09418 -0.09399 0.35996 D68 0.01746 -0.00005 0.00000 0.02162 0.02099 0.03845 D69 -3.12343 -0.00006 0.00000 0.03641 0.03545 -3.08798 D70 0.01226 -0.00010 0.00000 0.13091 0.13018 0.14244 D71 -1.84740 0.00002 0.00000 0.10172 0.10085 -1.74655 D72 1.80424 -0.00013 0.00000 0.12946 0.12817 1.93241 D73 1.86034 -0.00004 0.00000 0.07613 0.07629 1.93663 D74 0.00068 0.00007 0.00000 0.04694 0.04696 0.04764 D75 -2.63087 -0.00008 0.00000 0.07468 0.07429 -2.55658 D76 -1.78064 -0.00004 0.00000 0.11314 0.11367 -1.66697 D77 2.64288 0.00007 0.00000 0.08395 0.08434 2.72723 D78 0.01134 -0.00007 0.00000 0.11169 0.11167 0.12301 D79 -1.94250 -0.00004 0.00000 -0.05288 -0.05029 -1.99278 D80 1.20256 0.00000 0.00000 -0.05613 -0.05397 1.14859 D81 0.01004 -0.00010 0.00000 -0.03541 -0.03583 -0.02578 D82 -3.12809 -0.00006 0.00000 -0.03867 -0.03951 3.11559 D83 2.67608 0.00002 0.00000 -0.06127 -0.06116 2.61492 D84 -0.46205 0.00006 0.00000 -0.06452 -0.06484 -0.52689 D85 -0.01704 0.00009 0.00000 0.00771 0.00866 -0.00838 D86 3.12182 0.00006 0.00000 0.01029 0.01157 3.13338 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.487259 0.001800 NO RMS Displacement 0.089669 0.001200 NO Predicted change in Energy=-1.636348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540218 2.215791 2.415509 2 6 0 -2.708796 1.690252 1.132393 3 6 0 -0.728445 0.680662 2.668078 4 6 0 -1.525880 1.684009 3.212406 5 1 0 -3.082721 3.121466 2.722679 6 1 0 -1.256945 2.138994 4.177246 7 1 0 0.196425 0.361397 3.177901 8 1 0 -3.370021 2.209047 0.420658 9 6 0 -1.293107 -0.304934 1.702929 10 1 0 -0.486244 -0.664399 1.006173 11 1 0 -1.626527 -1.206403 2.288726 12 6 0 -2.468760 0.239085 0.898622 13 1 0 -2.313168 0.037011 -0.195937 14 1 0 -3.408855 -0.306358 1.193630 15 6 0 1.021170 1.093254 0.540069 16 6 0 0.182381 2.081029 1.262165 17 6 0 -0.854006 2.476812 0.373736 18 6 0 -0.677501 1.672599 -0.867676 19 8 0 0.456822 0.846923 -0.728421 20 1 0 0.589075 2.674502 2.083185 21 1 0 -1.308740 3.468546 0.324591 22 8 0 2.048273 0.496419 0.793081 23 8 0 -1.273840 1.581938 -1.921238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396781 0.000000 3 C 2.388082 2.701738 0.000000 4 C 1.395249 2.392861 1.392444 0.000000 5 H 1.099504 2.171912 3.391625 2.174826 0.000000 6 H 2.180918 3.402994 2.164170 1.100115 2.532681 7 H 3.392526 3.793451 1.103284 2.171826 4.310221 8 H 2.160567 1.101333 3.790090 3.386795 2.492860 9 C 2.901226 2.512061 1.490555 2.507707 3.997852 10 H 3.807956 3.240378 2.151692 3.385753 4.901108 11 H 3.544336 3.301366 2.124022 3.036082 4.586857 12 C 2.492674 1.489346 2.520845 2.886248 3.465870 13 H 3.408561 2.157357 3.335898 3.866423 4.315599 14 H 2.934069 2.116668 3.214468 3.403324 3.767537 15 C 4.178618 3.823598 2.785643 3.738695 5.071425 16 C 2.959882 2.920351 2.183397 2.622826 3.725117 17 C 2.660879 2.152785 2.916492 3.022912 3.301558 18 C 3.813669 2.850745 3.672613 4.167367 4.557954 19 O 4.554157 3.767622 3.601209 4.490205 5.441691 20 H 3.180146 3.570534 2.460358 2.594080 3.753773 21 H 2.730910 2.403130 3.687950 3.401647 3.003049 22 O 5.161662 4.916307 3.355551 4.476390 6.077937 23 O 4.562111 3.375721 4.708670 5.140841 5.216145 6 7 8 9 10 6 H 0.000000 7 H 2.504161 0.000000 8 H 4.310679 4.871934 0.000000 9 C 3.477978 2.199601 3.503982 0.000000 10 H 4.302173 2.496937 4.112869 1.125039 0.000000 11 H 3.859375 2.563548 4.265531 1.125599 1.799710 12 C 3.978383 3.509029 2.218439 1.524804 2.181335 13 H 4.965750 4.217353 2.492964 2.182463 2.296671 14 H 4.417288 4.169085 2.631779 2.176184 2.950422 15 C 4.417288 2.859017 4.532308 2.943306 2.361968 16 C 3.251571 2.574370 3.652955 2.839746 2.837246 17 C 3.839683 3.666296 2.530659 3.114109 3.225279 18 C 5.099462 4.341623 3.032696 3.301154 3.001574 19 O 5.354626 3.944984 4.221433 3.209438 2.486420 20 H 2.842473 2.589022 4.319154 3.544608 3.669404 21 H 4.075947 4.478982 2.417529 4.017364 4.268757 22 O 5.007503 3.022406 5.694708 3.554548 2.795832 23 O 6.123896 5.445422 3.204952 4.085981 3.773072 11 12 13 14 15 11 H 0.000000 12 C 2.175128 0.000000 13 H 2.862011 1.123878 0.000000 14 H 2.277281 1.126196 1.802590 0.000000 15 C 3.918739 3.610786 3.574236 4.691607 0.000000 16 C 3.890139 3.248611 3.540033 4.312921 1.483473 17 C 4.222564 2.808978 2.899364 3.865943 2.336275 18 C 4.376319 2.895406 2.408690 3.952917 2.280980 19 O 4.202341 3.402318 2.934679 4.468534 1.410048 20 H 4.473540 4.084704 4.535832 5.065598 2.251280 21 H 5.080744 3.479163 3.613206 4.406316 3.334206 22 O 4.317489 4.525588 4.495706 5.530383 1.214564 23 O 5.061919 3.344054 2.538437 4.222127 3.400576 16 17 18 19 20 16 C 0.000000 17 C 1.421283 0.000000 18 C 2.332902 1.489636 0.000000 19 O 2.358129 2.364225 1.409901 0.000000 20 H 1.091643 2.245836 3.363868 3.355990 0.000000 21 H 2.242251 1.092125 2.246194 3.331509 2.706449 22 O 2.492506 3.538506 3.401669 2.229470 2.921930 23 O 3.536061 2.498793 1.214015 2.226713 4.549677 21 22 23 21 H 0.000000 22 O 4.508055 0.000000 23 O 2.933301 4.425190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372912 -0.396579 -0.737190 2 6 0 -1.513820 -1.262916 -0.057177 3 6 0 -1.213660 1.392768 0.338591 4 6 0 -2.225636 0.973976 -0.521304 5 1 0 -3.031428 -0.774885 -1.532268 6 1 0 -2.779226 1.711460 -1.121228 7 1 0 -0.933224 2.458208 0.397149 8 1 0 -1.482038 -2.325476 -0.345084 9 6 0 -0.822718 0.568427 1.517310 10 1 0 0.260346 0.744419 1.765730 11 1 0 -1.411698 0.935764 2.403391 12 6 0 -1.075220 -0.922968 1.324929 13 1 0 -0.156467 -1.508143 1.601631 14 1 0 -1.890566 -1.258327 2.025688 15 6 0 1.498901 1.086152 -0.216212 16 6 0 0.330261 0.762125 -1.070600 17 6 0 0.244564 -0.654866 -1.140157 18 6 0 1.328135 -1.187839 -0.267901 19 8 0 2.057910 -0.111102 0.276054 20 1 0 -0.034714 1.467424 -1.819620 21 1 0 -0.100580 -1.232165 -2.000587 22 8 0 2.056237 2.112664 0.116681 23 8 0 1.697382 -2.297558 0.057697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259083 0.8866090 0.6792289 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3175799125 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) = -0.491854484882E-01 A.U. after 16 cycles Convg = 0.4688D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353739 0.000378889 0.000412076 2 6 0.001313907 0.002176891 -0.000729371 3 6 0.004485466 -0.002157205 -0.002242542 4 6 -0.001515288 0.000294573 0.001001988 5 1 0.000268223 -0.000254387 0.000597830 6 1 -0.001030718 0.001050684 -0.000693212 7 1 -0.000260599 0.000506278 0.000362560 8 1 -0.001098884 -0.001713257 -0.001370343 9 6 -0.001842250 0.000970688 -0.000179388 10 1 -0.000897336 -0.000914480 0.000386189 11 1 -0.000421702 0.000454034 0.000078468 12 6 0.000894921 -0.000342334 0.001515983 13 1 -0.000318640 -0.000237956 0.000416469 14 1 0.000411715 -0.000290055 -0.000019136 15 6 -0.008560133 0.006875597 -0.003296517 16 6 -0.009839954 0.001366636 -0.004616321 17 6 0.006515016 -0.003305799 0.007587899 18 6 0.007429811 0.002089381 0.011355176 19 8 0.000046471 0.000442842 -0.000365763 20 1 0.000351424 0.000398672 -0.000913090 21 1 -0.000226292 0.000278735 0.000641213 22 8 0.011269881 -0.007579575 0.003240979 23 8 -0.007328776 -0.000488855 -0.013171144 ------------------------------------------------------------------- Cartesian Forces: Max 0.013171144 RMS 0.003874575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015066841 RMS 0.001838939 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 26 32 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12887 -0.00248 0.00195 0.00723 0.00822 Eigenvalues --- 0.01030 0.01227 0.01451 0.01857 0.02060 Eigenvalues --- 0.02555 0.02755 0.03000 0.03141 0.03261 Eigenvalues --- 0.03403 0.03692 0.03745 0.03805 0.03939 Eigenvalues --- 0.04075 0.04180 0.04313 0.04662 0.05705 Eigenvalues --- 0.06237 0.06530 0.07013 0.07409 0.08459 Eigenvalues --- 0.08673 0.09990 0.10384 0.10614 0.11295 Eigenvalues --- 0.12663 0.13125 0.13276 0.15695 0.22349 Eigenvalues --- 0.28016 0.29490 0.30475 0.31248 0.31778 Eigenvalues --- 0.32041 0.32247 0.32386 0.32564 0.33169 Eigenvalues --- 0.34520 0.36380 0.37308 0.38039 0.38901 Eigenvalues --- 0.40599 0.44984 0.47467 0.49141 0.55478 Eigenvalues --- 0.65202 0.88453 1.01699 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 0.57455 0.56298 0.22210 -0.18398 -0.16185 R1 D75 D83 D77 D84 1 -0.14703 -0.12862 0.12324 0.11798 0.11444 RFO step: Lambda0=7.601789173D-07 Lambda=-2.70732075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06309308 RMS(Int)= 0.00214002 Iteration 2 RMS(Cart)= 0.00249895 RMS(Int)= 0.00075155 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00075154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 -0.00029 0.00000 0.00228 0.00199 2.64152 R2 2.63664 -0.00223 0.00000 0.01044 0.00964 2.64628 R3 2.07776 -0.00017 0.00000 -0.00298 -0.00298 2.07479 R4 2.08122 0.00074 0.00000 0.00429 0.00429 2.08551 R5 2.81446 0.00034 0.00000 -0.00041 -0.00013 2.81433 R6 4.06817 0.00062 0.00000 -0.04747 -0.04745 4.02072 R7 2.63134 0.00179 0.00000 0.01321 0.01275 2.64409 R8 2.08490 -0.00020 0.00000 -0.00422 -0.00422 2.08069 R9 2.81674 -0.00006 0.00000 -0.00041 -0.00008 2.81666 R10 4.12602 0.00000 0.00000 0.02599 0.02600 4.15202 R11 2.07892 -0.00043 0.00000 -0.00399 -0.00399 2.07492 R12 2.12602 -0.00059 0.00000 -0.00229 -0.00229 2.12372 R13 2.12707 -0.00020 0.00000 0.00203 0.00203 2.12910 R14 2.88146 -0.00144 0.00000 -0.00758 -0.00682 2.87464 R15 2.12382 -0.00041 0.00000 0.00062 0.00062 2.12444 R16 2.12820 -0.00021 0.00000 -0.00180 -0.00180 2.12640 R17 2.80336 0.00206 0.00000 0.00946 0.00964 2.81299 R18 2.66460 -0.00027 0.00000 0.00068 0.00014 2.66474 R19 2.29519 0.01393 0.00000 0.03586 0.03586 2.33105 R20 2.68584 -0.00670 0.00000 -0.05553 -0.05487 2.63097 R21 2.06291 -0.00034 0.00000 -0.00108 -0.00108 2.06182 R22 2.81500 0.00088 0.00000 0.00757 0.00777 2.82278 R23 2.06382 0.00032 0.00000 0.00746 0.00746 2.07128 R24 2.66433 -0.00045 0.00000 -0.00653 -0.00703 2.65730 R25 2.29416 0.01507 0.00000 0.04033 0.04033 2.33448 A1 2.05897 0.00007 0.00000 0.00590 0.00553 2.06449 A2 2.10251 0.00063 0.00000 0.00484 0.00502 2.10753 A3 2.10958 -0.00071 0.00000 -0.01132 -0.01115 2.09842 A4 2.08161 0.00039 0.00000 -0.00241 -0.00379 2.07781 A5 2.08443 -0.00024 0.00000 0.01067 0.01027 2.09470 A6 1.65316 -0.00094 0.00000 0.02342 0.02357 1.67673 A7 2.04240 -0.00043 0.00000 -0.01833 -0.01682 2.02558 A8 1.68849 0.00072 0.00000 0.04655 0.04677 1.73527 A9 1.73334 0.00095 0.00000 -0.04503 -0.04564 1.68770 A10 2.10360 -0.00025 0.00000 0.01927 0.01863 2.12223 A11 2.10904 -0.00064 0.00000 -0.02664 -0.02662 2.08242 A12 1.59927 -0.00106 0.00000 -0.03854 -0.03733 1.56194 A13 2.01024 0.00075 0.00000 0.01253 0.01328 2.02351 A14 1.70464 0.00044 0.00000 -0.00518 -0.00443 1.70021 A15 1.73674 0.00100 0.00000 0.03086 0.02811 1.76485 A16 2.05749 0.00005 0.00000 -0.00005 -0.00061 2.05688 A17 2.11883 -0.00166 0.00000 -0.02584 -0.02559 2.09324 A18 2.09539 0.00156 0.00000 0.02659 0.02686 2.12225 A19 1.91835 0.00054 0.00000 0.00232 0.00277 1.92112 A20 1.88052 0.00000 0.00000 -0.02485 -0.02372 1.85680 A21 1.97983 -0.00009 0.00000 0.01905 0.01637 1.99620 A22 1.85341 -0.00014 0.00000 0.01286 0.01247 1.86588 A23 1.91801 -0.00056 0.00000 -0.00020 0.00039 1.91840 A24 1.90908 0.00026 0.00000 -0.01006 -0.00911 1.89997 A25 1.97045 0.00013 0.00000 0.00311 0.00043 1.97088 A26 1.92876 0.00039 0.00000 -0.00610 -0.00493 1.92383 A27 1.87157 -0.00007 0.00000 0.01834 0.01879 1.89036 A28 1.92073 -0.00050 0.00000 -0.00142 -0.00102 1.91970 A29 1.90990 0.00014 0.00000 -0.00150 -0.00043 1.90946 A30 1.85834 -0.00010 0.00000 -0.01290 -0.01328 1.84506 A31 1.90489 -0.00050 0.00000 -0.00914 -0.00910 1.89579 A32 2.35174 0.00031 0.00000 0.00806 0.00802 2.35976 A33 2.02641 0.00019 0.00000 0.00094 0.00093 2.02734 A34 1.69335 0.00018 0.00000 -0.03812 -0.03757 1.65577 A35 1.85138 0.00088 0.00000 0.01259 0.01099 1.86236 A36 1.59061 -0.00057 0.00000 -0.02697 -0.02596 1.56465 A37 1.86863 0.00082 0.00000 0.01370 0.01356 1.88220 A38 2.11464 -0.00079 0.00000 0.00659 0.00494 2.11958 A39 2.20235 -0.00026 0.00000 0.00400 0.00429 2.20664 A40 1.88202 0.00047 0.00000 0.00160 -0.00065 1.88137 A41 1.77064 0.00053 0.00000 0.07876 0.07966 1.85030 A42 1.55970 -0.00054 0.00000 -0.00764 -0.00593 1.55377 A43 1.85896 0.00053 0.00000 0.00048 -0.00084 1.85812 A44 2.19520 0.00011 0.00000 0.00709 0.00686 2.20207 A45 2.09680 -0.00090 0.00000 -0.04519 -0.04598 2.05081 A46 1.90623 0.00024 0.00000 0.00237 0.00230 1.90853 A47 2.35369 -0.00053 0.00000 -0.00623 -0.00650 2.34719 A48 2.02326 0.00029 0.00000 0.00387 0.00365 2.02691 A49 1.88446 -0.00107 0.00000 -0.00684 -0.00757 1.87689 D1 -2.94646 -0.00023 0.00000 -0.04391 -0.04378 -2.99025 D2 0.61264 0.00062 0.00000 -0.01283 -0.01310 0.59955 D3 -1.19332 0.00013 0.00000 0.02342 0.02388 -1.16944 D4 0.02982 -0.00038 0.00000 -0.04897 -0.04893 -0.01911 D5 -2.69426 0.00048 0.00000 -0.01789 -0.01824 -2.71250 D6 1.78296 -0.00002 0.00000 0.01836 0.01873 1.80169 D7 0.02170 -0.00005 0.00000 -0.02198 -0.02188 -0.00018 D8 3.00108 -0.00024 0.00000 -0.01449 -0.01461 2.98647 D9 -2.95388 -0.00004 0.00000 -0.01851 -0.01836 -2.97224 D10 0.02550 -0.00023 0.00000 -0.01101 -0.01108 0.01442 D11 -0.65853 -0.00060 0.00000 0.09133 0.09094 -0.56759 D12 -2.81812 -0.00034 0.00000 0.09553 0.09568 -2.72244 D13 1.44639 -0.00039 0.00000 0.10373 0.10354 1.54992 D14 2.89138 0.00005 0.00000 0.11818 0.11792 3.00931 D15 0.73180 0.00030 0.00000 0.12238 0.12266 0.85446 D16 -1.28688 0.00025 0.00000 0.13058 0.13052 -1.15636 D17 1.10164 -0.00119 0.00000 0.09463 0.09355 1.19519 D18 -1.05795 -0.00094 0.00000 0.09883 0.09829 -0.95966 D19 -3.07663 -0.00099 0.00000 0.10703 0.10615 -2.97048 D20 0.90951 0.00054 0.00000 -0.08076 -0.08066 0.82885 D21 2.85904 0.00152 0.00000 -0.04606 -0.04596 2.81309 D22 -1.31809 0.00053 0.00000 -0.08573 -0.08554 -1.40363 D23 3.00821 0.00089 0.00000 -0.07122 -0.07031 2.93790 D24 -1.32544 0.00186 0.00000 -0.03652 -0.03561 -1.36105 D25 0.78061 0.00087 0.00000 -0.07619 -0.07519 0.70542 D26 -1.20013 0.00083 0.00000 -0.08865 -0.08753 -1.28766 D27 0.74941 0.00180 0.00000 -0.05396 -0.05283 0.69658 D28 2.85546 0.00081 0.00000 -0.09362 -0.09242 2.76305 D29 2.94087 -0.00040 0.00000 -0.02953 -0.02963 2.91123 D30 -0.04077 0.00010 0.00000 -0.03189 -0.03193 -0.07270 D31 -0.58439 -0.00066 0.00000 -0.01107 -0.01048 -0.59487 D32 2.71715 -0.00016 0.00000 -0.01343 -0.01277 2.70439 D33 1.19744 -0.00025 0.00000 -0.00276 -0.00360 1.19384 D34 -1.78420 0.00025 0.00000 -0.00512 -0.00589 -1.79009 D35 2.64161 0.00022 0.00000 0.10596 0.10545 2.74706 D36 -1.62923 0.00033 0.00000 0.10871 0.10859 -1.52064 D37 0.48666 0.00061 0.00000 0.09073 0.09073 0.57740 D38 -0.86427 -0.00021 0.00000 0.12548 0.12531 -0.73896 D39 1.14807 -0.00010 0.00000 0.12823 0.12845 1.27652 D40 -3.01922 0.00017 0.00000 0.11025 0.11059 -2.90863 D41 0.93680 0.00102 0.00000 0.13922 0.13930 1.07610 D42 2.94915 0.00113 0.00000 0.14197 0.14245 3.09159 D43 -1.21815 0.00141 0.00000 0.12399 0.12459 -1.09356 D44 -3.08314 -0.00096 0.00000 -0.07609 -0.07603 3.12401 D45 -1.16203 0.00018 0.00000 -0.07191 -0.07239 -1.23442 D46 1.07784 -0.00009 0.00000 -0.07477 -0.07502 1.00281 D47 1.08639 -0.00057 0.00000 -0.08835 -0.08848 0.99792 D48 3.00751 0.00057 0.00000 -0.08416 -0.08483 2.92267 D49 -1.03581 0.00030 0.00000 -0.08702 -0.08747 -1.12328 D50 -0.95993 -0.00170 0.00000 -0.10739 -0.10804 -1.06797 D51 0.96119 -0.00056 0.00000 -0.10321 -0.10440 0.85679 D52 -3.08213 -0.00083 0.00000 -0.10607 -0.10704 3.09402 D53 0.11509 -0.00025 0.00000 -0.12249 -0.12309 -0.00801 D54 2.27910 -0.00002 0.00000 -0.12927 -0.12998 2.14912 D55 -1.96780 -0.00035 0.00000 -0.14660 -0.14687 -2.11467 D56 -2.04004 -0.00047 0.00000 -0.13910 -0.13907 -2.17911 D57 0.12397 -0.00024 0.00000 -0.14588 -0.14596 -0.02199 D58 2.16025 -0.00056 0.00000 -0.16320 -0.16284 1.99741 D59 2.21487 -0.00013 0.00000 -0.14870 -0.14907 2.06580 D60 -1.90430 0.00010 0.00000 -0.15548 -0.15596 -2.06026 D61 0.13198 -0.00022 0.00000 -0.17281 -0.17284 -0.04087 D62 1.85197 0.00130 0.00000 0.00195 0.00049 1.85246 D63 -0.05477 0.00009 0.00000 -0.00077 -0.00039 -0.05516 D64 -2.76246 0.00059 0.00000 -0.05236 -0.05261 -2.81507 D65 -1.30879 0.00119 0.00000 -0.00727 -0.00851 -1.31730 D66 3.06765 -0.00002 0.00000 -0.00999 -0.00938 3.05827 D67 0.35996 0.00048 0.00000 -0.06158 -0.06160 0.29836 D68 0.03845 0.00004 0.00000 0.03914 0.03854 0.07699 D69 -3.08798 0.00012 0.00000 0.04632 0.04549 -3.04249 D70 0.14244 -0.00006 0.00000 0.08611 0.08636 0.22880 D71 -1.74655 -0.00109 0.00000 -0.00382 -0.00366 -1.75021 D72 1.93241 -0.00035 0.00000 0.08074 0.08130 2.01372 D73 1.93663 0.00077 0.00000 0.05366 0.05381 1.99044 D74 0.04764 -0.00026 0.00000 -0.03626 -0.03621 0.01143 D75 -2.55658 0.00048 0.00000 0.04830 0.04876 -2.50782 D76 -1.66697 0.00010 0.00000 0.10963 0.10977 -1.55720 D77 2.72723 -0.00093 0.00000 0.01970 0.01975 2.74698 D78 0.12301 -0.00019 0.00000 0.10426 0.10471 0.22772 D79 -1.99278 -0.00060 0.00000 0.02817 0.02867 -1.96411 D80 1.14859 -0.00033 0.00000 0.06735 0.06732 1.21591 D81 -0.02578 0.00031 0.00000 0.06207 0.06190 0.03611 D82 3.11559 0.00058 0.00000 0.10125 0.10055 -3.06705 D83 2.61492 -0.00004 0.00000 0.00154 0.00354 2.61845 D84 -0.52689 0.00023 0.00000 0.04072 0.04219 -0.48471 D85 -0.00838 -0.00028 0.00000 -0.06285 -0.06210 -0.07047 D86 3.13338 -0.00050 0.00000 -0.09373 -0.09280 3.04058 Item Value Threshold Converged? Maximum Force 0.015067 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.239822 0.001800 NO RMS Displacement 0.063035 0.001200 NO Predicted change in Energy=-2.123682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511177 2.206767 2.456289 2 6 0 -2.713041 1.703544 1.167895 3 6 0 -0.697051 0.651323 2.653701 4 6 0 -1.472588 1.666385 3.224603 5 1 0 -3.040461 3.106356 2.796945 6 1 0 -1.194922 2.135413 4.177767 7 1 0 0.255719 0.331270 3.103269 8 1 0 -3.428204 2.213175 0.499494 9 6 0 -1.337823 -0.320670 1.722966 10 1 0 -0.561982 -0.783467 1.054479 11 1 0 -1.753435 -1.148387 2.364484 12 6 0 -2.463815 0.263148 0.883125 13 1 0 -2.244760 0.115191 -0.209560 14 1 0 -3.413470 -0.306255 1.083396 15 6 0 1.028069 1.132221 0.558181 16 6 0 0.134038 2.110198 1.236498 17 6 0 -0.890099 2.436898 0.351760 18 6 0 -0.645880 1.643453 -0.890048 19 8 0 0.484758 0.827684 -0.706933 20 1 0 0.483798 2.714973 2.074562 21 1 0 -1.358304 3.421548 0.239398 22 8 0 2.095523 0.581247 0.838519 23 8 0 -1.184520 1.585628 -2.000285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397834 0.000000 3 C 2.397796 2.716432 0.000000 4 C 1.400352 2.402115 1.399192 0.000000 5 H 1.097930 2.174601 3.396951 2.171321 0.000000 6 H 2.168203 3.398606 2.184760 1.098001 2.501083 7 H 3.404670 3.800308 1.101052 2.187303 4.319692 8 H 2.161024 1.103604 3.813028 3.398475 2.495275 9 C 2.881399 2.509337 1.490512 2.494286 3.974533 10 H 3.834831 3.290158 2.152760 3.397119 4.930494 11 H 3.440880 3.238237 2.106786 2.956623 4.466128 12 C 2.500948 1.489278 2.531220 2.904157 3.475494 13 H 3.398884 2.153958 3.298652 3.846548 4.315006 14 H 3.002374 2.130032 3.280510 3.499015 3.836835 15 C 4.157370 3.833284 2.756540 3.694378 5.046010 16 C 2.914511 2.876792 2.197156 2.594375 3.674884 17 C 2.666439 2.127675 2.919671 3.030877 3.324328 18 C 3.872289 2.917515 3.680367 4.196943 4.633360 19 O 4.569843 3.808940 3.566741 4.471196 5.467785 20 H 3.061676 3.473444 2.447133 2.499916 3.618760 21 H 2.778383 2.376753 3.733666 3.464839 3.077343 22 O 5.145986 4.948770 3.331407 4.427453 6.048962 23 O 4.691149 3.519608 4.771807 5.233447 5.363818 6 7 8 9 10 6 H 0.000000 7 H 2.552222 0.000000 8 H 4.303869 4.887995 0.000000 9 C 3.475459 2.206726 3.505274 0.000000 10 H 4.321505 2.471601 4.183671 1.123826 0.000000 11 H 3.792529 2.602285 4.193225 1.126674 1.807993 12 C 3.996265 3.511344 2.209033 1.521194 2.177552 13 H 4.942883 4.156190 2.510943 2.178799 2.288476 14 H 4.523144 4.236658 2.586250 2.171996 2.891290 15 C 4.364572 2.777682 4.585878 3.010824 2.538589 16 C 3.227667 2.581516 3.639141 2.883080 2.981757 17 C 3.849954 3.649297 2.552225 3.112049 3.312436 18 C 5.121155 4.298986 3.161762 3.341318 3.110975 19 O 5.328393 3.849223 4.322768 3.247295 2.606539 20 H 2.752720 2.606204 4.246928 3.557675 3.791214 21 H 4.146274 4.511833 2.410871 4.025617 4.356678 22 O 4.938931 2.928560 5.769721 3.658356 2.995232 23 O 6.202475 5.449217 3.417137 4.185698 3.915578 11 12 13 14 15 11 H 0.000000 12 C 2.165986 0.000000 13 H 2.909249 1.124205 0.000000 14 H 2.259666 1.125244 1.793108 0.000000 15 C 4.025005 3.613050 3.512148 4.698121 0.000000 16 C 3.931067 3.207072 3.424882 4.295056 1.488572 17 C 4.201271 2.735712 2.745999 3.798366 2.328983 18 C 4.428660 2.890376 2.314101 3.918597 2.271746 19 O 4.283452 3.397214 2.864488 4.437035 1.410121 20 H 4.473792 4.014896 4.406938 5.029804 2.258483 21 H 5.055336 3.407643 3.452443 4.339649 3.322261 22 O 4.487168 4.570638 4.489291 5.585394 1.233539 23 O 5.181670 3.420468 2.548134 4.249297 3.412752 16 17 18 19 20 16 C 0.000000 17 C 1.392247 0.000000 18 C 2.312644 1.493749 0.000000 19 O 2.354734 2.366566 1.406184 0.000000 20 H 1.091070 2.221027 3.348618 3.361335 0.000000 21 H 2.222821 1.096073 2.223695 3.319722 2.694515 22 O 2.518630 3.548846 3.410500 2.245822 2.945886 23 O 3.534195 2.518623 1.235355 2.243597 4.545666 21 22 23 21 H 0.000000 22 O 4.511671 0.000000 23 O 2.901204 4.452670 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371457 -0.409971 -0.766550 2 6 0 -1.515291 -1.295663 -0.105891 3 6 0 -1.231440 1.362300 0.377497 4 6 0 -2.227455 0.960868 -0.519466 5 1 0 -3.025984 -0.760091 -1.575537 6 1 0 -2.781126 1.688341 -1.127609 7 1 0 -0.918316 2.414769 0.458606 8 1 0 -1.517915 -2.360422 -0.396103 9 6 0 -0.907539 0.493915 1.544811 10 1 0 0.131267 0.714032 1.912800 11 1 0 -1.616693 0.790920 2.368390 12 6 0 -1.058417 -0.996368 1.279618 13 1 0 -0.088999 -1.524588 1.491863 14 1 0 -1.806053 -1.430440 1.999893 15 6 0 1.450508 1.130453 -0.215728 16 6 0 0.297776 0.721807 -1.064294 17 6 0 0.262032 -0.669665 -1.093944 18 6 0 1.394922 -1.140464 -0.241773 19 8 0 2.052124 -0.029093 0.315265 20 1 0 -0.129599 1.396915 -1.807271 21 1 0 -0.018321 -1.291410 -1.951972 22 8 0 1.978696 2.203732 0.085448 23 8 0 1.870419 -2.247300 0.031944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213571 0.8771378 0.6707347 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 470.2823177146 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) = -0.466551463697E-01 A.U. after 16 cycles Convg = 0.2744D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003773376 -0.004011141 -0.000161041 2 6 -0.002599345 0.000022643 0.001737127 3 6 -0.005839665 0.006807598 0.000356417 4 6 -0.001773463 -0.003653829 -0.004799658 5 1 -0.000687078 0.000419528 0.000281505 6 1 0.001539105 -0.000205868 0.000344109 7 1 -0.000470180 0.000265158 0.001545766 8 1 0.001265905 -0.000647189 -0.001071965 9 6 0.001293896 -0.001220417 0.001860211 10 1 0.000173558 0.000338993 -0.000104647 11 1 0.000456303 -0.000941134 -0.000643665 12 6 0.000148045 -0.000303002 0.000905226 13 1 -0.001098595 -0.000924716 0.000036244 14 1 -0.000328103 0.000469886 0.001100885 15 6 0.021296461 -0.010103539 0.006168940 16 6 0.015957022 -0.009895616 0.013152953 17 6 -0.010495071 0.010812702 -0.015448518 18 6 -0.014061590 -0.001221457 -0.028424502 19 8 0.001919956 0.000850795 -0.000615396 20 1 0.002727233 0.001249580 -0.000846710 21 1 -0.001078009 -0.000123807 0.002374115 22 8 -0.025309533 0.011544190 -0.005729358 23 8 0.013189773 0.000470642 0.027981963 ------------------------------------------------------------------- Cartesian Forces: Max 0.028424502 RMS 0.008128898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030920951 RMS 0.003731909 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12872 -0.00187 0.00319 0.00725 0.00878 Eigenvalues --- 0.01030 0.01224 0.01449 0.01863 0.02058 Eigenvalues --- 0.02553 0.02753 0.03008 0.03138 0.03266 Eigenvalues --- 0.03404 0.03694 0.03748 0.03804 0.03943 Eigenvalues --- 0.04070 0.04191 0.04311 0.04675 0.05708 Eigenvalues --- 0.06240 0.06530 0.07006 0.07406 0.08446 Eigenvalues --- 0.08684 0.09992 0.10388 0.10618 0.11305 Eigenvalues --- 0.12658 0.13126 0.13280 0.15739 0.22519 Eigenvalues --- 0.28006 0.29511 0.30546 0.31298 0.31777 Eigenvalues --- 0.32052 0.32248 0.32386 0.32576 0.33171 Eigenvalues --- 0.34535 0.36448 0.37317 0.38039 0.38922 Eigenvalues --- 0.40745 0.45033 0.47643 0.49252 0.55492 Eigenvalues --- 0.65426 0.89473 1.01760 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.57404 -0.56166 -0.22384 0.18597 0.15846 R1 D75 D83 D77 D84 1 0.14899 0.13028 -0.11991 -0.11759 -0.11121 RFO step: Lambda0=3.133055469D-06 Lambda=-5.94748670D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08289339 RMS(Int)= 0.00334839 Iteration 2 RMS(Cart)= 0.00420147 RMS(Int)= 0.00069456 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00069452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64152 -0.00120 0.00000 -0.00926 -0.00864 2.63288 R2 2.64628 -0.00189 0.00000 -0.01951 -0.01839 2.62789 R3 2.07479 0.00076 0.00000 0.00562 0.00562 2.08041 R4 2.08551 -0.00047 0.00000 -0.00110 -0.00110 2.08441 R5 2.81433 0.00029 0.00000 0.00623 0.00567 2.82000 R6 4.02072 0.00239 0.00000 0.07937 0.07988 4.10060 R7 2.64409 -0.00580 0.00000 -0.02103 -0.02060 2.62349 R8 2.08069 0.00015 0.00000 0.00209 0.00209 2.08278 R9 2.81666 -0.00013 0.00000 -0.00236 -0.00264 2.81402 R10 4.15202 0.00083 0.00000 -0.02198 -0.02252 4.12950 R11 2.07492 0.00060 0.00000 0.00454 0.00454 2.07946 R12 2.12372 0.00004 0.00000 -0.00131 -0.00131 2.12241 R13 2.12910 0.00016 0.00000 0.00135 0.00135 2.13045 R14 2.87464 0.00045 0.00000 0.00240 0.00147 2.87611 R15 2.12444 -0.00013 0.00000 0.00001 0.00001 2.12445 R16 2.12640 0.00024 0.00000 0.00108 0.00108 2.12749 R17 2.81299 -0.00351 0.00000 -0.01293 -0.01316 2.79983 R18 2.66474 0.00150 0.00000 -0.00007 -0.00014 2.66461 R19 2.33105 -0.02836 0.00000 -0.05136 -0.05136 2.27969 R20 2.63097 0.01573 0.00000 0.07057 0.07031 2.70128 R21 2.06182 0.00092 0.00000 0.00085 0.00085 2.06267 R22 2.82278 0.00005 0.00000 -0.00377 -0.00358 2.81920 R23 2.07128 0.00011 0.00000 -0.00734 -0.00734 2.06394 R24 2.65730 0.00195 0.00000 0.00649 0.00667 2.66397 R25 2.33448 -0.03092 0.00000 -0.05988 -0.05988 2.27460 A1 2.06449 0.00113 0.00000 0.00873 0.00764 2.07214 A2 2.10753 -0.00070 0.00000 -0.00092 -0.00045 2.10707 A3 2.09842 -0.00033 0.00000 -0.00924 -0.00870 2.08972 A4 2.07781 0.00176 0.00000 0.01865 0.01910 2.09691 A5 2.09470 -0.00211 0.00000 0.00678 0.00594 2.10063 A6 1.67673 -0.00081 0.00000 -0.01578 -0.01641 1.66032 A7 2.02558 0.00014 0.00000 -0.01683 -0.01655 2.00902 A8 1.73527 -0.00159 0.00000 -0.01258 -0.01228 1.72299 A9 1.68770 0.00285 0.00000 0.00892 0.00920 1.69690 A10 2.12223 0.00045 0.00000 -0.00230 -0.00172 2.12051 A11 2.08242 -0.00049 0.00000 -0.00827 -0.00975 2.07267 A12 1.56194 -0.00015 0.00000 0.00956 0.00947 1.57141 A13 2.02351 -0.00040 0.00000 -0.00048 -0.00012 2.02340 A14 1.70021 -0.00154 0.00000 -0.02729 -0.02660 1.67361 A15 1.76485 0.00302 0.00000 0.04969 0.04908 1.81393 A16 2.05688 0.00114 0.00000 -0.00482 -0.00606 2.05082 A17 2.09324 0.00090 0.00000 0.01346 0.01397 2.10721 A18 2.12225 -0.00198 0.00000 -0.01057 -0.00994 2.11231 A19 1.92112 0.00025 0.00000 0.00707 0.00851 1.92963 A20 1.85680 0.00004 0.00000 -0.00013 0.00041 1.85721 A21 1.99620 -0.00015 0.00000 -0.01495 -0.01830 1.97789 A22 1.86588 -0.00024 0.00000 -0.00127 -0.00176 1.86412 A23 1.91840 0.00033 0.00000 0.01319 0.01394 1.93235 A24 1.89997 -0.00026 0.00000 -0.00383 -0.00268 1.89729 A25 1.97088 0.00001 0.00000 0.00320 -0.00028 1.97060 A26 1.92383 0.00012 0.00000 0.00199 0.00277 1.92661 A27 1.89036 -0.00019 0.00000 -0.00385 -0.00251 1.88785 A28 1.91970 0.00039 0.00000 0.00343 0.00459 1.92429 A29 1.90946 -0.00028 0.00000 0.00280 0.00373 1.91319 A30 1.84506 -0.00006 0.00000 -0.00845 -0.00899 1.83607 A31 1.89579 0.00096 0.00000 0.00897 0.00814 1.90394 A32 2.35976 -0.00058 0.00000 -0.00685 -0.00692 2.35284 A33 2.02734 -0.00038 0.00000 -0.00104 -0.00114 2.02620 A34 1.65577 0.00207 0.00000 -0.00667 -0.00614 1.64963 A35 1.86236 -0.00180 0.00000 0.03127 0.02988 1.89224 A36 1.56465 0.00039 0.00000 0.00491 0.00595 1.57060 A37 1.88220 -0.00157 0.00000 -0.00975 -0.00937 1.87283 A38 2.11958 0.00069 0.00000 0.01005 0.00982 2.12940 A39 2.20664 0.00070 0.00000 -0.01203 -0.01263 2.19400 A40 1.88137 -0.00227 0.00000 -0.04461 -0.04644 1.83494 A41 1.85030 0.00119 0.00000 -0.02399 -0.02385 1.82645 A42 1.55377 0.00065 0.00000 0.03359 0.03396 1.58772 A43 1.85812 -0.00122 0.00000 -0.00656 -0.00743 1.85069 A44 2.20207 0.00058 0.00000 -0.00605 -0.00591 2.19615 A45 2.05081 0.00108 0.00000 0.03363 0.03383 2.08464 A46 1.90853 -0.00090 0.00000 0.00029 0.00036 1.90889 A47 2.34719 0.00093 0.00000 0.00205 0.00200 2.34920 A48 2.02691 -0.00002 0.00000 -0.00211 -0.00215 2.02476 A49 1.87689 0.00281 0.00000 0.01002 0.00989 1.88678 D1 -2.99025 -0.00029 0.00000 0.00489 0.00530 -2.98495 D2 0.59955 0.00019 0.00000 -0.01225 -0.01247 0.58707 D3 -1.16944 -0.00220 0.00000 -0.01463 -0.01454 -1.18398 D4 -0.01911 0.00041 0.00000 -0.00555 -0.00536 -0.02447 D5 -2.71250 0.00089 0.00000 -0.02269 -0.02313 -2.73563 D6 1.80169 -0.00150 0.00000 -0.02507 -0.02519 1.77650 D7 -0.00018 0.00004 0.00000 -0.03082 -0.03109 -0.03127 D8 2.98647 0.00034 0.00000 -0.04554 -0.04593 2.94054 D9 -2.97224 -0.00062 0.00000 -0.02127 -0.02136 -2.99360 D10 0.01442 -0.00032 0.00000 -0.03599 -0.03620 -0.02178 D11 -0.56759 0.00020 0.00000 0.11316 0.11346 -0.45413 D12 -2.72244 -0.00040 0.00000 0.10489 0.10558 -2.61686 D13 1.54992 -0.00028 0.00000 0.11608 0.11624 1.66616 D14 3.00931 0.00024 0.00000 0.08794 0.08802 3.09733 D15 0.85446 -0.00036 0.00000 0.07967 0.08014 0.93460 D16 -1.15636 -0.00024 0.00000 0.09086 0.09080 -1.06556 D17 1.19519 0.00050 0.00000 0.10160 0.10114 1.29633 D18 -0.95966 -0.00010 0.00000 0.09333 0.09326 -0.86640 D19 -2.97048 0.00002 0.00000 0.10452 0.10392 -2.86657 D20 0.82885 -0.00023 0.00000 0.08188 0.08069 0.90954 D21 2.81309 -0.00209 0.00000 0.04268 0.04248 2.85556 D22 -1.40363 -0.00059 0.00000 0.08535 0.08495 -1.31868 D23 2.93790 0.00103 0.00000 0.09438 0.09382 3.03172 D24 -1.36105 -0.00082 0.00000 0.05518 0.05560 -1.30545 D25 0.70542 0.00068 0.00000 0.09785 0.09807 0.80349 D26 -1.28766 0.00154 0.00000 0.07638 0.07619 -1.21146 D27 0.69658 -0.00031 0.00000 0.03717 0.03798 0.73456 D28 2.76305 0.00119 0.00000 0.07985 0.08045 2.84350 D29 2.91123 0.00080 0.00000 0.00490 0.00496 2.91619 D30 -0.07270 0.00022 0.00000 0.01762 0.01760 -0.05510 D31 -0.59487 -0.00067 0.00000 -0.03053 -0.03011 -0.62498 D32 2.70439 -0.00125 0.00000 -0.01781 -0.01747 2.68692 D33 1.19384 0.00267 0.00000 0.03127 0.03051 1.22436 D34 -1.79009 0.00209 0.00000 0.04399 0.04316 -1.74693 D35 2.74706 0.00071 0.00000 0.13966 0.13913 2.88619 D36 -1.52064 0.00057 0.00000 0.14164 0.14157 -1.37906 D37 0.57740 0.00019 0.00000 0.12772 0.12768 0.70508 D38 -0.73896 -0.00050 0.00000 0.10593 0.10579 -0.63317 D39 1.27652 -0.00064 0.00000 0.10790 0.10823 1.38475 D40 -2.90863 -0.00103 0.00000 0.09398 0.09434 -2.81429 D41 1.07610 -0.00075 0.00000 0.10151 0.10203 1.17813 D42 3.09159 -0.00089 0.00000 0.10348 0.10447 -3.08712 D43 -1.09356 -0.00128 0.00000 0.08957 0.09058 -1.00299 D44 3.12401 0.00200 0.00000 0.06933 0.06995 -3.08922 D45 -1.23442 0.00070 0.00000 0.06294 0.06376 -1.17066 D46 1.00281 0.00118 0.00000 0.05906 0.05982 1.06263 D47 0.99792 0.00168 0.00000 0.07217 0.07220 1.07012 D48 2.92267 0.00037 0.00000 0.06577 0.06601 2.98868 D49 -1.12328 0.00086 0.00000 0.06190 0.06207 -1.06121 D50 -1.06797 0.00178 0.00000 0.06807 0.06830 -0.99967 D51 0.85679 0.00047 0.00000 0.06167 0.06211 0.91889 D52 3.09402 0.00095 0.00000 0.05780 0.05816 -3.13100 D53 -0.00801 0.00047 0.00000 -0.15507 -0.15455 -0.16256 D54 2.14912 0.00092 0.00000 -0.14761 -0.14768 2.00144 D55 -2.11467 0.00090 0.00000 -0.15425 -0.15378 -2.26845 D56 -2.17911 -0.00001 0.00000 -0.16377 -0.16309 -2.34221 D57 -0.02199 0.00043 0.00000 -0.15631 -0.15622 -0.17821 D58 1.99741 0.00042 0.00000 -0.16296 -0.16233 1.83508 D59 2.06580 0.00024 0.00000 -0.16749 -0.16734 1.89846 D60 -2.06026 0.00069 0.00000 -0.16003 -0.16047 -2.22073 D61 -0.04087 0.00068 0.00000 -0.16668 -0.16657 -0.20744 D62 1.85246 -0.00091 0.00000 0.08086 0.07975 1.93221 D63 -0.05516 0.00058 0.00000 0.05185 0.05198 -0.00318 D64 -2.81507 0.00091 0.00000 0.08366 0.08404 -2.73102 D65 -1.31730 -0.00055 0.00000 0.13302 0.13185 -1.18545 D66 3.05827 0.00093 0.00000 0.10401 0.10408 -3.12084 D67 0.29836 0.00126 0.00000 0.13583 0.13614 0.43450 D68 0.07699 -0.00085 0.00000 -0.04022 -0.04101 0.03599 D69 -3.04249 -0.00112 0.00000 -0.08102 -0.08202 -3.12451 D70 0.22880 -0.00116 0.00000 -0.09238 -0.09154 0.13726 D71 -1.75021 -0.00090 0.00000 -0.04117 -0.04124 -1.79145 D72 2.01372 -0.00188 0.00000 -0.08709 -0.08702 1.92670 D73 1.99044 -0.00013 0.00000 -0.09131 -0.09052 1.89992 D74 0.01143 0.00013 0.00000 -0.04011 -0.04022 -0.02878 D75 -2.50782 -0.00085 0.00000 -0.08603 -0.08600 -2.59383 D76 -1.55720 -0.00053 0.00000 -0.11893 -0.11776 -1.67496 D77 2.74698 -0.00026 0.00000 -0.06773 -0.06746 2.67952 D78 0.22772 -0.00124 0.00000 -0.11365 -0.11324 0.11448 D79 -1.96411 0.00177 0.00000 0.08040 0.08136 -1.88276 D80 1.21591 0.00133 0.00000 0.07228 0.07278 1.28869 D81 0.03611 -0.00082 0.00000 0.01581 0.01581 0.05192 D82 -3.06705 -0.00126 0.00000 0.00769 0.00723 -3.05982 D83 2.61845 -0.00005 0.00000 0.04215 0.04277 2.66122 D84 -0.48471 -0.00049 0.00000 0.03402 0.03419 -0.45052 D85 -0.07047 0.00106 0.00000 0.01614 0.01605 -0.05442 D86 3.04058 0.00144 0.00000 0.02268 0.02294 3.06352 Item Value Threshold Converged? Maximum Force 0.030921 0.000450 NO RMS Force 0.003732 0.000300 NO Maximum Displacement 0.335532 0.001800 NO RMS Displacement 0.083130 0.001200 NO Predicted change in Energy=-4.718714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519285 2.171825 2.443765 2 6 0 -2.709969 1.657104 1.163189 3 6 0 -0.686284 0.675974 2.660143 4 6 0 -1.466812 1.683606 3.210425 5 1 0 -3.073553 3.061325 2.780759 6 1 0 -1.167585 2.188510 4.141246 7 1 0 0.278634 0.386056 3.106953 8 1 0 -3.438931 2.125657 0.480747 9 6 0 -1.341405 -0.350234 1.802720 10 1 0 -0.572907 -0.928711 1.222891 11 1 0 -1.838739 -1.080232 2.503264 12 6 0 -2.396480 0.227791 0.870464 13 1 0 -2.076806 0.108412 -0.200707 14 1 0 -3.348383 -0.366262 0.962362 15 6 0 0.965024 1.089968 0.519537 16 6 0 0.148268 2.101729 1.229754 17 6 0 -0.892636 2.509456 0.338900 18 6 0 -0.666060 1.759198 -0.930512 19 8 0 0.429263 0.886608 -0.768812 20 1 0 0.549366 2.693862 2.054320 21 1 0 -1.351575 3.499877 0.302536 22 8 0 1.928903 0.422938 0.804702 23 8 0 -1.181674 1.763183 -2.018141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.375770 2.701627 0.000000 4 C 1.390621 2.395270 1.388293 0.000000 5 H 1.100903 2.172685 3.376907 2.159708 0.000000 6 H 2.169980 3.395610 2.170963 1.100405 2.499089 7 H 3.384840 3.784908 1.102160 2.177366 4.301235 8 H 2.168252 1.103020 3.798475 3.396440 2.509786 9 C 2.856417 2.512244 1.489115 2.476665 3.949130 10 H 3.859047 3.355151 2.157212 3.401993 4.959896 11 H 3.323034 3.169835 2.106425 2.877014 4.330619 12 C 2.503922 1.492280 2.515669 2.908453 3.483757 13 H 3.383296 2.158600 3.231120 3.806462 4.313042 14 H 3.053497 2.131177 3.324979 3.577157 3.889788 15 C 4.124739 3.773792 2.735032 3.675202 5.030852 16 C 2.931650 2.893379 2.185238 2.589666 3.702238 17 C 2.681499 2.169944 2.965199 3.042591 3.320185 18 C 3.871749 2.927724 3.750544 4.218326 4.611408 19 O 4.546028 3.765776 3.612000 4.479357 5.440456 20 H 3.137006 3.534438 2.442482 2.534200 3.713257 21 H 2.777072 2.445766 3.738362 3.430443 3.049446 22 O 5.052872 4.813608 3.216503 4.348295 5.990864 23 O 4.675981 3.530977 4.828434 5.236940 5.319193 6 7 8 9 10 6 H 0.000000 7 H 2.531828 0.000000 8 H 4.308388 4.872726 0.000000 9 C 3.456029 2.206281 3.503892 0.000000 10 H 4.311323 2.450189 4.253708 1.123133 0.000000 11 H 3.717271 2.645318 4.114476 1.127386 1.806833 12 C 4.006571 3.490439 2.200109 1.521971 2.187948 13 H 4.899596 4.070110 2.527656 2.182862 2.316023 14 H 4.624721 4.280245 2.539648 2.175871 2.843851 15 C 4.344144 2.767913 4.524265 3.006718 2.633439 16 C 3.196214 2.546450 3.664639 2.925669 3.115077 17 C 3.825759 3.680056 2.578961 3.243761 3.564359 18 C 5.114544 4.367961 3.132851 3.518003 3.445384 19 O 5.324804 3.910856 4.249655 3.358246 2.875170 20 H 2.749283 2.550941 4.324986 3.592330 3.882500 21 H 4.060692 4.496467 2.505453 4.132071 4.589746 22 O 4.882418 2.832863 5.640731 3.505532 2.874177 23 O 6.174070 5.504141 3.386892 4.369328 4.256898 11 12 13 14 15 11 H 0.000000 12 C 2.165187 0.000000 13 H 2.963277 1.124211 0.000000 14 H 2.272258 1.125817 1.787443 0.000000 15 C 4.062760 3.488009 3.276420 4.574076 0.000000 16 C 3.961679 3.180640 3.312172 4.288245 1.481607 17 C 4.297143 2.783900 2.731015 3.832643 2.344883 18 C 4.607424 2.929688 2.290832 3.910934 2.282750 19 O 4.440582 3.332580 2.684904 4.340190 1.410049 20 H 4.488695 4.020078 4.320472 5.074365 2.258497 21 H 5.104697 3.481511 3.504461 4.401096 3.349833 22 O 4.397700 4.330283 4.141917 5.338299 1.206362 23 O 5.381436 3.489588 2.615836 4.255886 3.391363 16 17 18 19 20 16 C 0.000000 17 C 1.429455 0.000000 18 C 2.333924 1.491854 0.000000 19 O 2.355789 2.368138 1.409714 0.000000 20 H 1.091518 2.248564 3.355604 3.354202 0.000000 21 H 2.250350 1.092191 2.240603 3.338914 2.707763 22 O 2.483882 3.540001 3.395643 2.222579 2.936284 23 O 3.525930 2.489199 1.203666 2.219083 4.521903 21 22 23 21 H 0.000000 22 O 4.525622 0.000000 23 O 2.903535 4.409126 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299926 -0.690690 -0.708271 2 6 0 -1.374036 -1.406934 0.047305 3 6 0 -1.362748 1.289746 0.210345 4 6 0 -2.284854 0.698291 -0.642449 5 1 0 -2.914242 -1.194544 -1.470330 6 1 0 -2.864681 1.301490 -1.357182 7 1 0 -1.145350 2.369258 0.163978 8 1 0 -1.264675 -2.495024 -0.096756 9 6 0 -1.044741 0.616227 1.499805 10 1 0 -0.112881 1.050281 1.952198 11 1 0 -1.891902 0.858509 2.203096 12 6 0 -0.929511 -0.896416 1.377217 13 1 0 0.124221 -1.225016 1.590576 14 1 0 -1.558601 -1.388934 2.170398 15 6 0 1.333122 1.206189 -0.243199 16 6 0 0.260728 0.676770 -1.117755 17 6 0 0.353775 -0.749361 -1.088883 18 6 0 1.521977 -1.068592 -0.217662 19 8 0 2.055572 0.126747 0.305535 20 1 0 -0.174546 1.270600 -1.923555 21 1 0 0.094902 -1.423679 -1.908127 22 8 0 1.686069 2.308454 0.097023 23 8 0 2.091489 -2.081992 0.094566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241983 0.8786358 0.6775488 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 470.7804403693 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) = -0.463521216356E-01 A.U. after 16 cycles Convg = 0.6132D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006678762 0.006333878 -0.002334651 2 6 -0.001177620 -0.002424897 -0.004695157 3 6 0.005837739 -0.004483049 -0.001030726 4 6 0.001228974 0.002593434 0.006253673 5 1 -0.000636827 -0.000526294 -0.000763478 6 1 -0.000273032 -0.000034406 -0.000269748 7 1 -0.000332117 -0.000253794 0.001338405 8 1 0.001370598 0.000963373 -0.000156917 9 6 -0.000354901 -0.000447756 -0.001193047 10 1 -0.000204365 0.001568778 -0.000995008 11 1 0.000807609 -0.000879506 -0.000547603 12 6 -0.000135980 0.000100352 0.000460115 13 1 -0.000486505 -0.000774884 0.000378673 14 1 0.000139844 0.000324298 0.001772145 15 6 -0.024614322 0.014857762 -0.007824051 16 6 -0.016116292 0.004724998 -0.010851433 17 6 0.016962113 -0.005451393 0.013801166 18 6 0.013949982 0.001844790 0.032762076 19 8 0.001096744 0.000615006 -0.000202832 20 1 0.001139886 0.000300838 -0.001385280 21 1 -0.001317100 -0.000917208 0.001951869 22 8 0.027209174 -0.017898288 0.007875680 23 8 -0.017414839 -0.000136032 -0.034343872 ------------------------------------------------------------------- Cartesian Forces: Max 0.034343872 RMS 0.009265389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038492576 RMS 0.004360796 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12894 -0.00715 0.00403 0.00733 0.00853 Eigenvalues --- 0.01041 0.01235 0.01452 0.01873 0.02059 Eigenvalues --- 0.02565 0.02756 0.03017 0.03142 0.03277 Eigenvalues --- 0.03423 0.03699 0.03750 0.03815 0.03977 Eigenvalues --- 0.04074 0.04212 0.04330 0.04672 0.05718 Eigenvalues --- 0.06294 0.06533 0.07015 0.07410 0.08459 Eigenvalues --- 0.08705 0.10012 0.10397 0.10624 0.11310 Eigenvalues --- 0.12691 0.13129 0.13288 0.15710 0.22753 Eigenvalues --- 0.28021 0.29484 0.30619 0.31371 0.31773 Eigenvalues --- 0.32067 0.32248 0.32388 0.32602 0.33179 Eigenvalues --- 0.34618 0.36501 0.37328 0.38038 0.38914 Eigenvalues --- 0.40899 0.45038 0.47788 0.49351 0.55631 Eigenvalues --- 0.65670 0.90997 1.01907 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.57481 -0.56363 -0.22229 0.18296 0.16049 R1 D75 D83 D84 D77 1 0.14826 0.13207 -0.12286 -0.11453 -0.11440 RFO step: Lambda0=6.447073468D-05 Lambda=-1.12500709D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09654735 RMS(Int)= 0.00386551 Iteration 2 RMS(Cart)= 0.00491808 RMS(Int)= 0.00140703 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.00140700 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00061 0.00000 0.00951 0.00918 2.64206 R2 2.62789 0.00524 0.00000 0.02888 0.02845 2.65634 R3 2.08041 -0.00034 0.00000 -0.00450 -0.00450 2.07591 R4 2.08441 -0.00040 0.00000 -0.00307 -0.00307 2.08134 R5 2.82000 -0.00006 0.00000 -0.01184 -0.01117 2.80883 R6 4.10060 -0.00033 0.00000 0.00342 0.00321 4.10381 R7 2.62349 0.00631 0.00000 0.03654 0.03650 2.65999 R8 2.08278 0.00032 0.00000 0.00009 0.00009 2.08287 R9 2.81402 0.00130 0.00000 0.00564 0.00594 2.81996 R10 4.12950 0.00092 0.00000 -0.07576 -0.07595 4.05355 R11 2.07946 -0.00032 0.00000 -0.00489 -0.00489 2.07457 R12 2.12241 -0.00043 0.00000 -0.00181 -0.00181 2.12061 R13 2.13045 -0.00013 0.00000 -0.00069 -0.00069 2.12976 R14 2.87611 -0.00003 0.00000 0.00047 0.00149 2.87760 R15 2.12445 -0.00042 0.00000 0.00028 0.00028 2.12474 R16 2.12749 -0.00014 0.00000 -0.00108 -0.00108 2.12640 R17 2.79983 0.00336 0.00000 0.02035 0.02062 2.82045 R18 2.66461 -0.00089 0.00000 -0.00342 -0.00344 2.66117 R19 2.27969 0.03350 0.00000 0.06611 0.06611 2.34580 R20 2.70128 -0.01391 0.00000 -0.06920 -0.06971 2.63156 R21 2.06267 -0.00046 0.00000 0.00406 0.00406 2.06673 R22 2.81920 0.00057 0.00000 -0.00981 -0.00998 2.80922 R23 2.06394 -0.00034 0.00000 0.00134 0.00134 2.06528 R24 2.66397 0.00001 0.00000 0.00087 0.00059 2.66456 R25 2.27460 0.03849 0.00000 0.07426 0.07426 2.34885 A1 2.07214 -0.00117 0.00000 -0.00623 -0.00657 2.06556 A2 2.10707 -0.00033 0.00000 -0.01995 -0.01980 2.08727 A3 2.08972 0.00141 0.00000 0.02833 0.02832 2.11804 A4 2.09691 -0.00231 0.00000 -0.02200 -0.02317 2.07374 A5 2.10063 0.00168 0.00000 0.01136 0.01145 2.11208 A6 1.66032 -0.00010 0.00000 -0.04412 -0.04388 1.61644 A7 2.00902 0.00087 0.00000 0.02743 0.02772 2.03675 A8 1.72299 0.00115 0.00000 -0.00499 -0.00348 1.71951 A9 1.69690 -0.00164 0.00000 0.00982 0.00690 1.70380 A10 2.12051 -0.00049 0.00000 0.00070 -0.00077 2.11974 A11 2.07267 0.00013 0.00000 -0.01843 -0.01818 2.05448 A12 1.57141 0.00034 0.00000 0.05423 0.05280 1.62421 A13 2.02340 0.00049 0.00000 -0.00022 -0.00004 2.02336 A14 1.67361 0.00135 0.00000 0.00778 0.00959 1.68320 A15 1.81393 -0.00213 0.00000 -0.01657 -0.01735 1.79658 A16 2.05082 -0.00150 0.00000 -0.00865 -0.00861 2.04222 A17 2.10721 0.00044 0.00000 0.01194 0.01167 2.11889 A18 2.11231 0.00092 0.00000 -0.00462 -0.00462 2.10769 A19 1.92963 0.00019 0.00000 0.00395 0.00455 1.93418 A20 1.85721 0.00014 0.00000 -0.00453 -0.00414 1.85307 A21 1.97789 -0.00001 0.00000 0.00012 -0.00150 1.97640 A22 1.86412 0.00010 0.00000 0.00690 0.00665 1.87078 A23 1.93235 -0.00079 0.00000 -0.00597 -0.00595 1.92640 A24 1.89729 0.00043 0.00000 0.00002 0.00095 1.89825 A25 1.97060 0.00073 0.00000 0.00180 0.00138 1.97198 A26 1.92661 0.00018 0.00000 -0.00305 -0.00297 1.92364 A27 1.88785 -0.00031 0.00000 0.00647 0.00662 1.89447 A28 1.92429 -0.00127 0.00000 -0.00994 -0.01062 1.91368 A29 1.91319 0.00027 0.00000 -0.00199 -0.00108 1.91211 A30 1.83607 0.00040 0.00000 0.00743 0.00736 1.84343 A31 1.90394 -0.00099 0.00000 -0.00526 -0.00507 1.89887 A32 2.35284 0.00024 0.00000 0.00257 0.00244 2.35528 A33 2.02620 0.00077 0.00000 0.00295 0.00280 2.02900 A34 1.64963 -0.00113 0.00000 0.06834 0.07199 1.72163 A35 1.89224 0.00114 0.00000 0.00478 -0.00151 1.89073 A36 1.57060 0.00012 0.00000 0.01123 0.01352 1.58411 A37 1.87283 0.00169 0.00000 -0.00120 -0.00252 1.87031 A38 2.12940 -0.00113 0.00000 -0.02446 -0.02700 2.10240 A39 2.19400 -0.00072 0.00000 -0.01077 -0.01030 2.18370 A40 1.83494 0.00297 0.00000 0.04019 0.03546 1.87040 A41 1.82645 -0.00229 0.00000 -0.08838 -0.08707 1.73939 A42 1.58772 -0.00157 0.00000 -0.03838 -0.03573 1.55199 A43 1.85069 0.00149 0.00000 0.02118 0.02231 1.87300 A44 2.19615 -0.00021 0.00000 0.01310 0.01312 2.20927 A45 2.08464 -0.00086 0.00000 0.01321 0.00852 2.09317 A46 1.90889 0.00007 0.00000 -0.00715 -0.00768 1.90121 A47 2.34920 -0.00064 0.00000 0.00531 0.00552 2.35472 A48 2.02476 0.00057 0.00000 0.00219 0.00243 2.02719 A49 1.88678 -0.00225 0.00000 -0.00595 -0.00643 1.88036 D1 -2.98495 0.00107 0.00000 0.04469 0.04481 -2.94014 D2 0.58707 0.00020 0.00000 -0.00666 -0.00659 0.58049 D3 -1.18398 0.00183 0.00000 0.00655 0.01029 -1.17369 D4 -0.02447 0.00066 0.00000 0.06119 0.06025 0.03578 D5 -2.73563 -0.00021 0.00000 0.00983 0.00886 -2.72677 D6 1.77650 0.00142 0.00000 0.02304 0.02573 1.80224 D7 -0.03127 0.00041 0.00000 0.00462 0.00495 -0.02633 D8 2.94054 -0.00038 0.00000 -0.00455 -0.00550 2.93503 D9 -2.99360 0.00099 0.00000 -0.00663 -0.00560 -2.99920 D10 -0.02178 0.00021 0.00000 -0.01580 -0.01605 -0.03783 D11 -0.45413 -0.00130 0.00000 0.03262 0.03219 -0.42194 D12 -2.61686 -0.00030 0.00000 0.04664 0.04728 -2.56958 D13 1.66616 -0.00070 0.00000 0.03578 0.03637 1.70253 D14 3.09733 -0.00136 0.00000 -0.00484 -0.00631 3.09102 D15 0.93460 -0.00036 0.00000 0.00917 0.00878 0.94338 D16 -1.06556 -0.00076 0.00000 -0.00168 -0.00213 -1.06770 D17 1.29633 -0.00203 0.00000 -0.01080 -0.01292 1.28341 D18 -0.86640 -0.00103 0.00000 0.00321 0.00217 -0.86423 D19 -2.86657 -0.00143 0.00000 -0.00764 -0.00875 -2.87531 D20 0.90954 0.00210 0.00000 0.15318 0.15363 1.06317 D21 2.85556 0.00399 0.00000 0.15739 0.15586 3.01143 D22 -1.31868 0.00219 0.00000 0.14364 0.14479 -1.17390 D23 3.03172 -0.00007 0.00000 0.11912 0.11979 -3.13168 D24 -1.30545 0.00182 0.00000 0.12333 0.12202 -1.18343 D25 0.80349 0.00002 0.00000 0.10958 0.11094 0.91444 D26 -1.21146 0.00069 0.00000 0.14874 0.14939 -1.06208 D27 0.73456 0.00259 0.00000 0.15295 0.15162 0.88618 D28 2.84350 0.00079 0.00000 0.13920 0.14054 2.98404 D29 2.91619 -0.00046 0.00000 0.02871 0.02726 2.94345 D30 -0.05510 0.00038 0.00000 0.03621 0.03596 -0.01914 D31 -0.62498 0.00002 0.00000 -0.02294 -0.02347 -0.64845 D32 2.68692 0.00086 0.00000 -0.01544 -0.01477 2.67215 D33 1.22436 -0.00222 0.00000 -0.01397 -0.01683 1.20752 D34 -1.74693 -0.00138 0.00000 -0.00647 -0.00813 -1.75506 D35 2.88619 -0.00103 0.00000 0.05099 0.05014 2.93634 D36 -1.37906 -0.00074 0.00000 0.05862 0.05801 -1.32106 D37 0.70508 -0.00012 0.00000 0.05571 0.05560 0.76067 D38 -0.63317 -0.00079 0.00000 0.00266 0.00233 -0.63084 D39 1.38475 -0.00050 0.00000 0.01029 0.01019 1.39495 D40 -2.81429 0.00011 0.00000 0.00738 0.00779 -2.80651 D41 1.17813 -0.00023 0.00000 0.00241 0.00384 1.18197 D42 -3.08712 0.00006 0.00000 0.01004 0.01170 -3.07542 D43 -1.00299 0.00068 0.00000 0.00713 0.00929 -0.99369 D44 -3.08922 -0.00123 0.00000 0.12473 0.12431 -2.96492 D45 -1.17066 0.00038 0.00000 0.15059 0.14990 -1.02076 D46 1.06263 -0.00005 0.00000 0.14488 0.14406 1.20669 D47 1.07012 -0.00087 0.00000 0.11693 0.11653 1.18664 D48 2.98868 0.00075 0.00000 0.14279 0.14212 3.13080 D49 -1.06121 0.00031 0.00000 0.13708 0.13627 -0.92494 D50 -0.99967 -0.00130 0.00000 0.11872 0.11778 -0.88189 D51 0.91889 0.00031 0.00000 0.14457 0.14337 1.06227 D52 -3.13100 -0.00012 0.00000 0.13886 0.13753 -2.99347 D53 -0.16256 0.00025 0.00000 -0.06009 -0.05983 -0.22238 D54 2.00144 0.00005 0.00000 -0.07030 -0.07067 1.93077 D55 -2.26845 -0.00003 0.00000 -0.06813 -0.06843 -2.33688 D56 -2.34221 0.00063 0.00000 -0.06072 -0.06005 -2.40226 D57 -0.17821 0.00043 0.00000 -0.07093 -0.07090 -0.24910 D58 1.83508 0.00035 0.00000 -0.06876 -0.06865 1.76643 D59 1.89846 0.00071 0.00000 -0.06567 -0.06527 1.83319 D60 -2.22073 0.00051 0.00000 -0.07588 -0.07612 -2.29684 D61 -0.20744 0.00043 0.00000 -0.07371 -0.07388 -0.28131 D62 1.93221 0.00096 0.00000 0.06543 0.06185 1.99406 D63 -0.00318 -0.00019 0.00000 0.03572 0.03679 0.03361 D64 -2.73102 0.00026 0.00000 0.11907 0.11789 -2.61313 D65 -1.18545 0.00036 0.00000 0.05031 0.04745 -1.13800 D66 -3.12084 -0.00078 0.00000 0.02060 0.02238 -3.09845 D67 0.43450 -0.00033 0.00000 0.10395 0.10349 0.53799 D68 0.03599 0.00007 0.00000 -0.04386 -0.04523 -0.00925 D69 -3.12451 0.00053 0.00000 -0.03190 -0.03385 3.12482 D70 0.13726 -0.00041 0.00000 -0.16542 -0.16719 -0.02993 D71 -1.79145 0.00034 0.00000 -0.09181 -0.09334 -1.88479 D72 1.92670 -0.00019 0.00000 -0.17777 -0.17962 1.74707 D73 1.89992 -0.00057 0.00000 -0.08745 -0.08776 1.81215 D74 -0.02878 0.00018 0.00000 -0.01384 -0.01392 -0.04270 D75 -2.59383 -0.00034 0.00000 -0.09981 -0.10020 -2.69402 D76 -1.67496 -0.00113 0.00000 -0.17875 -0.17860 -1.85356 D77 2.67952 -0.00038 0.00000 -0.10515 -0.10475 2.57476 D78 0.11448 -0.00091 0.00000 -0.19111 -0.19103 -0.07656 D79 -1.88276 -0.00303 0.00000 -0.02937 -0.02490 -1.90765 D80 1.28869 -0.00272 0.00000 -0.04519 -0.04162 1.24707 D81 0.05192 -0.00009 0.00000 -0.01246 -0.01336 0.03856 D82 -3.05982 0.00022 0.00000 -0.02829 -0.03009 -3.08991 D83 2.66122 0.00058 0.00000 0.06658 0.06746 2.72868 D84 -0.45052 0.00090 0.00000 0.05076 0.05073 -0.39979 D85 -0.05442 0.00010 0.00000 0.03575 0.03729 -0.01713 D86 3.06352 -0.00017 0.00000 0.04838 0.05059 3.11411 Item Value Threshold Converged? Maximum Force 0.038493 0.000450 NO RMS Force 0.004361 0.000300 NO Maximum Displacement 0.380348 0.001800 NO RMS Displacement 0.096913 0.001200 NO Predicted change in Energy=-9.138132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568302 2.176387 2.389566 2 6 0 -2.693833 1.615055 1.115252 3 6 0 -0.682966 0.725527 2.697779 4 6 0 -1.518270 1.734542 3.213055 5 1 0 -3.180260 3.047224 2.661418 6 1 0 -1.253099 2.265826 4.136429 7 1 0 0.263544 0.453906 3.192957 8 1 0 -3.383751 2.082246 0.394960 9 6 0 -1.314586 -0.341411 1.867396 10 1 0 -0.533631 -0.955233 1.345273 11 1 0 -1.848762 -1.024509 2.587265 12 6 0 -2.324204 0.197658 0.862970 13 1 0 -1.919338 0.081342 -0.179500 14 1 0 -3.259258 -0.427427 0.896361 15 6 0 0.916314 1.008720 0.427748 16 6 0 0.179404 2.029648 1.229172 17 6 0 -0.845323 2.521981 0.424948 18 6 0 -0.723314 1.861253 -0.901121 19 8 0 0.344799 0.941792 -0.857552 20 1 0 0.692180 2.595885 2.011820 21 1 0 -1.321173 3.502684 0.503808 22 8 0 1.868275 0.242500 0.645963 23 8 0 -1.324072 1.952043 -1.985463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398116 0.000000 3 C 2.398850 2.709104 0.000000 4 C 1.405677 2.407697 1.407606 0.000000 5 H 1.098523 2.162949 3.409996 2.188526 0.000000 6 H 2.188445 3.409800 2.183411 1.097816 2.549547 7 H 3.410532 3.796210 1.102207 2.194378 4.343687 8 H 2.156913 1.101396 3.799724 3.397437 2.471725 9 C 2.860729 2.509144 1.492258 2.482310 3.948931 10 H 3.877819 3.365378 2.162528 3.419504 4.975595 11 H 3.286724 3.138195 2.105687 2.848368 4.284553 12 C 2.511065 1.486367 2.517704 2.921376 3.476675 13 H 3.377938 2.151395 3.197237 3.795175 4.296183 14 H 3.080086 2.130575 3.348387 3.615552 3.898059 15 C 4.165900 3.724711 2.791225 3.769874 5.091827 16 C 2.986291 2.905229 2.145046 2.627732 3.791323 17 C 2.635871 2.171640 2.901615 2.974299 3.275608 18 C 3.785750 2.830074 3.774067 4.192189 4.487180 19 O 4.533669 3.684905 3.707216 4.546352 5.407590 20 H 3.308990 3.637437 2.420704 2.659129 3.952401 21 H 2.621160 2.412717 3.596307 3.241171 2.884256 22 O 5.144247 4.787167 3.309395 4.503869 6.116881 23 O 4.554044 3.406499 4.883453 5.206688 5.122339 6 7 8 9 10 6 H 0.000000 7 H 2.544287 0.000000 8 H 4.309522 4.876786 0.000000 9 C 3.456873 2.209103 3.510502 0.000000 10 H 4.322430 2.456643 4.272302 1.122177 0.000000 11 H 3.685244 2.648473 4.100527 1.127022 1.810225 12 C 4.017476 3.491553 2.212090 1.522759 2.183558 13 H 4.882938 4.034507 2.545216 2.175828 2.306427 14 H 4.666512 4.296655 2.562295 2.175330 2.812321 15 C 4.476716 2.894876 4.432166 2.978650 2.607931 16 C 3.249614 2.519225 3.659884 2.874239 3.071060 17 C 3.742591 3.628828 2.576409 3.240351 3.610424 18 C 5.081462 4.440269 2.967589 3.586923 3.607612 19 O 5.407975 4.080595 4.095303 3.438824 3.036903 20 H 2.899485 2.483322 4.414893 3.560291 3.815408 21 H 3.838019 4.363244 2.506736 4.078784 4.604488 22 O 5.100997 3.017786 5.570587 3.458822 2.773580 23 O 6.130339 5.619695 3.150499 4.483809 4.491197 11 12 13 14 15 11 H 0.000000 12 C 2.166317 0.000000 13 H 2.980416 1.124362 0.000000 14 H 2.281483 1.125244 1.792124 0.000000 15 C 4.055019 3.368709 3.044619 4.440442 0.000000 16 C 3.909699 3.123834 3.191389 4.239384 1.492518 17 C 4.273183 2.789521 2.734151 3.840353 2.322355 18 C 4.665093 2.905583 2.262585 3.860053 2.276201 19 O 4.532639 3.261519 2.515242 4.235587 1.408228 20 H 4.460356 4.021184 4.236135 5.098875 2.253578 21 H 5.011449 3.472501 3.539815 4.399550 3.351416 22 O 4.380677 4.198331 3.879867 5.177171 1.241345 23 O 5.481332 3.491662 2.667464 4.208531 3.425314 16 17 18 19 20 16 C 0.000000 17 C 1.392563 0.000000 18 C 2.319785 1.486575 0.000000 19 O 2.359068 2.357582 1.410026 0.000000 20 H 1.093665 2.210779 3.320924 3.330164 0.000000 21 H 2.224346 1.092900 2.241774 3.344686 2.673943 22 O 2.527116 3.550844 3.424933 2.251787 2.964319 23 O 3.549695 2.522719 1.242960 2.253424 4.523061 21 22 23 21 H 0.000000 22 O 4.563067 0.000000 23 O 2.932740 4.476384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269830 -0.848790 -0.605385 2 6 0 -1.286770 -1.402713 0.220139 3 6 0 -1.423924 1.297664 0.051623 4 6 0 -2.339442 0.550981 -0.713652 5 1 0 -2.855875 -1.502978 -1.265190 6 1 0 -2.954242 1.035301 -1.483491 7 1 0 -1.285785 2.379037 -0.110894 8 1 0 -1.096660 -2.486218 0.165833 9 6 0 -1.086363 0.794387 1.415294 10 1 0 -0.202384 1.343270 1.835519 11 1 0 -1.971649 1.039285 2.068341 12 6 0 -0.846663 -0.708762 1.458696 13 1 0 0.242005 -0.912512 1.652289 14 1 0 -1.398227 -1.153033 2.333096 15 6 0 1.348120 1.186596 -0.255579 16 6 0 0.253708 0.661433 -1.123955 17 6 0 0.321170 -0.728617 -1.074522 18 6 0 1.489584 -1.085029 -0.227359 19 8 0 2.077903 0.099197 0.262193 20 1 0 -0.104754 1.243955 -1.977346 21 1 0 -0.030452 -1.425402 -1.839559 22 8 0 1.724389 2.316695 0.094043 23 8 0 2.035268 -2.148843 0.112464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151342 0.8825311 0.6746182 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 470.3245129606 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) = -0.461693698590E-01 A.U. after 16 cycles Convg = 0.2402D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008383560 -0.006454751 0.005048697 2 6 0.000883252 0.003470328 0.003886812 3 6 -0.006602440 0.007147124 0.002959623 4 6 -0.001713295 -0.003028507 -0.012927364 5 1 0.001000213 0.000411567 0.001900779 6 1 -0.001108303 0.000246432 -0.000167175 7 1 -0.001149608 0.000647462 0.001108661 8 1 -0.000055875 -0.001048134 -0.002119211 9 6 -0.000520299 0.001525234 0.000628249 10 1 0.000329382 0.001111123 -0.000565572 11 1 0.000774011 -0.001375652 -0.000812837 12 6 0.000812418 -0.002303078 0.000681679 13 1 -0.001656391 -0.001774092 -0.000340970 14 1 -0.000186447 0.000360114 0.001446002 15 6 0.029900891 -0.023557398 0.007242163 16 6 0.016461859 -0.010768529 0.012669864 17 6 -0.017559994 0.008895058 -0.013980411 18 6 -0.018994527 0.003827887 -0.039020521 19 8 0.000007697 -0.000310954 -0.000451693 20 1 0.000759393 -0.001262286 0.001038876 21 1 0.000977012 0.001119974 -0.000263229 22 8 -0.033544967 0.027252976 -0.008280169 23 8 0.022802461 -0.004131899 0.040317747 ------------------------------------------------------------------- Cartesian Forces: Max 0.040317747 RMS 0.011496708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046495546 RMS 0.005486832 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 22 35 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12875 -0.00499 0.00327 0.00745 0.00793 Eigenvalues --- 0.01068 0.01241 0.01430 0.01869 0.01983 Eigenvalues --- 0.02579 0.02750 0.03019 0.03157 0.03279 Eigenvalues --- 0.03433 0.03694 0.03773 0.03814 0.03933 Eigenvalues --- 0.04043 0.04221 0.04419 0.04659 0.05712 Eigenvalues --- 0.06213 0.06522 0.06993 0.07381 0.08475 Eigenvalues --- 0.08685 0.10082 0.10401 0.10430 0.11307 Eigenvalues --- 0.12647 0.13110 0.13258 0.15662 0.23308 Eigenvalues --- 0.28048 0.29460 0.30749 0.31496 0.31776 Eigenvalues --- 0.32091 0.32248 0.32386 0.32667 0.33230 Eigenvalues --- 0.34685 0.36681 0.37382 0.38059 0.38908 Eigenvalues --- 0.41352 0.45026 0.48207 0.49674 0.56444 Eigenvalues --- 0.66220 0.97666 1.02676 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58167 -0.55450 -0.22447 0.18841 0.16070 R1 D77 D75 D83 D64 1 0.14260 -0.12427 0.12305 -0.11754 0.11605 RFO step: Lambda0=1.968589993D-04 Lambda=-6.92684827D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07405611 RMS(Int)= 0.00269382 Iteration 2 RMS(Cart)= 0.00322863 RMS(Int)= 0.00069572 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00069569 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64206 -0.00047 0.00000 -0.01677 -0.01621 2.62584 R2 2.65634 -0.00951 0.00000 -0.01383 -0.01270 2.64364 R3 2.07591 0.00024 0.00000 0.00396 0.00396 2.07987 R4 2.08134 0.00098 0.00000 0.00168 0.00168 2.08302 R5 2.80883 0.00167 0.00000 0.00478 0.00432 2.81314 R6 4.10381 0.00082 0.00000 0.11881 0.11872 4.22253 R7 2.65999 -0.00873 0.00000 -0.03882 -0.03831 2.62168 R8 2.08287 -0.00065 0.00000 -0.00422 -0.00422 2.07865 R9 2.81996 -0.00087 0.00000 -0.00206 -0.00225 2.81771 R10 4.05355 -0.00174 0.00000 0.00905 0.00890 4.06245 R11 2.07457 -0.00029 0.00000 0.00219 0.00219 2.07676 R12 2.12061 -0.00012 0.00000 -0.00238 -0.00238 2.11823 R13 2.12976 -0.00005 0.00000 0.00240 0.00240 2.13216 R14 2.87760 -0.00198 0.00000 -0.00935 -0.01008 2.86752 R15 2.12474 -0.00010 0.00000 0.00018 0.00018 2.12492 R16 2.12640 0.00000 0.00000 0.00007 0.00007 2.12647 R17 2.82045 -0.00327 0.00000 0.00311 0.00320 2.82365 R18 2.66117 0.00062 0.00000 -0.00012 -0.00027 2.66090 R19 2.34580 -0.04400 0.00000 -0.06842 -0.06842 2.27738 R20 2.63156 0.01616 0.00000 0.03465 0.03451 2.66607 R21 2.06673 0.00045 0.00000 0.00142 0.00142 2.06814 R22 2.80922 -0.00086 0.00000 -0.00380 -0.00377 2.80545 R23 2.06528 0.00056 0.00000 -0.00451 -0.00451 2.06077 R24 2.66456 0.00008 0.00000 0.00618 0.00600 2.67056 R25 2.34885 -0.04650 0.00000 -0.06347 -0.06347 2.28538 A1 2.06556 0.00113 0.00000 0.00295 0.00242 2.06799 A2 2.08727 0.00162 0.00000 0.05013 0.05041 2.13768 A3 2.11804 -0.00262 0.00000 -0.05043 -0.05036 2.06768 A4 2.07374 0.00309 0.00000 0.02893 0.02889 2.10263 A5 2.11208 -0.00257 0.00000 -0.00270 -0.00357 2.10851 A6 1.61644 -0.00150 0.00000 -0.03643 -0.03706 1.57938 A7 2.03675 -0.00080 0.00000 -0.00764 -0.00810 2.02864 A8 1.71951 -0.00160 0.00000 -0.01274 -0.01173 1.70778 A9 1.70380 0.00387 0.00000 -0.00028 -0.00043 1.70337 A10 2.11974 0.00083 0.00000 0.02577 0.02615 2.14589 A11 2.05448 -0.00101 0.00000 -0.02184 -0.02170 2.03279 A12 1.62421 -0.00088 0.00000 0.00307 0.00237 1.62659 A13 2.02336 -0.00010 0.00000 0.00014 -0.00016 2.02320 A14 1.68320 -0.00148 0.00000 -0.02099 -0.02011 1.66309 A15 1.79658 0.00314 0.00000 0.01049 0.01008 1.80666 A16 2.04222 0.00324 0.00000 0.02217 0.02152 2.06373 A17 2.11889 -0.00249 0.00000 0.00075 0.00083 2.11972 A18 2.10769 -0.00050 0.00000 -0.01762 -0.01760 2.09008 A19 1.93418 0.00005 0.00000 0.01337 0.01381 1.94799 A20 1.85307 -0.00024 0.00000 -0.01163 -0.01124 1.84183 A21 1.97640 0.00072 0.00000 -0.00188 -0.00344 1.97296 A22 1.87078 -0.00002 0.00000 0.00369 0.00353 1.87431 A23 1.92640 0.00007 0.00000 0.00441 0.00454 1.93094 A24 1.89825 -0.00065 0.00000 -0.00880 -0.00818 1.89007 A25 1.97198 -0.00133 0.00000 0.00194 0.00077 1.97274 A26 1.92364 0.00059 0.00000 -0.00238 -0.00195 1.92169 A27 1.89447 0.00061 0.00000 0.00835 0.00864 1.90311 A28 1.91368 0.00106 0.00000 0.00371 0.00374 1.91742 A29 1.91211 -0.00042 0.00000 -0.00752 -0.00684 1.90527 A30 1.84343 -0.00045 0.00000 -0.00459 -0.00477 1.83866 A31 1.89887 0.00161 0.00000 0.00684 0.00634 1.90521 A32 2.35528 -0.00026 0.00000 -0.00336 -0.00344 2.35185 A33 2.02900 -0.00135 0.00000 -0.00378 -0.00393 2.02507 A34 1.72163 0.00331 0.00000 0.05131 0.05203 1.77366 A35 1.89073 -0.00141 0.00000 0.01955 0.01772 1.90845 A36 1.58411 -0.00090 0.00000 0.02864 0.03039 1.61450 A37 1.87031 -0.00226 0.00000 -0.01425 -0.01483 1.85548 A38 2.10240 0.00069 0.00000 -0.01691 -0.01972 2.08268 A39 2.18370 0.00128 0.00000 -0.02081 -0.02286 2.16085 A40 1.87040 -0.00357 0.00000 -0.03543 -0.03725 1.83315 A41 1.73939 0.00357 0.00000 -0.00707 -0.00584 1.73355 A42 1.55199 0.00114 0.00000 -0.03246 -0.03154 1.52045 A43 1.87300 -0.00186 0.00000 0.00536 0.00530 1.87830 A44 2.20927 0.00047 0.00000 0.01680 0.01459 2.22386 A45 2.09317 0.00103 0.00000 0.01618 0.01503 2.10820 A46 1.90121 0.00043 0.00000 -0.00290 -0.00338 1.89783 A47 2.35472 0.00073 0.00000 0.00601 0.00608 2.36080 A48 2.02719 -0.00116 0.00000 -0.00281 -0.00275 2.02444 A49 1.88036 0.00209 0.00000 0.00438 0.00349 1.88385 D1 -2.94014 -0.00074 0.00000 0.02159 0.02216 -2.91798 D2 0.58049 0.00026 0.00000 -0.03270 -0.03294 0.54755 D3 -1.17369 -0.00295 0.00000 -0.00935 -0.00926 -1.18295 D4 0.03578 -0.00009 0.00000 0.03427 0.03510 0.07088 D5 -2.72677 0.00091 0.00000 -0.02002 -0.02000 -2.74677 D6 1.80224 -0.00231 0.00000 0.00333 0.00367 1.80591 D7 -0.02633 -0.00032 0.00000 -0.01799 -0.01811 -0.04444 D8 2.93503 0.00119 0.00000 0.01308 0.01287 2.94791 D9 -2.99920 -0.00140 0.00000 -0.04099 -0.04032 -3.03951 D10 -0.03783 0.00011 0.00000 -0.00992 -0.00933 -0.04717 D11 -0.42194 0.00051 0.00000 0.09353 0.09319 -0.32875 D12 -2.56958 -0.00035 0.00000 0.08908 0.08923 -2.48035 D13 1.70253 -0.00047 0.00000 0.09115 0.09112 1.79365 D14 3.09102 0.00067 0.00000 0.03276 0.03265 3.12367 D15 0.94338 -0.00019 0.00000 0.02831 0.02868 0.97207 D16 -1.06770 -0.00031 0.00000 0.03038 0.03057 -1.03712 D17 1.28341 0.00059 0.00000 0.04953 0.04837 1.33178 D18 -0.86423 -0.00027 0.00000 0.04508 0.04441 -0.81982 D19 -2.87531 -0.00040 0.00000 0.04715 0.04630 -2.82901 D20 1.06317 -0.00185 0.00000 0.07990 0.07895 1.14212 D21 3.01143 -0.00354 0.00000 0.07209 0.07158 3.08301 D22 -1.17390 -0.00200 0.00000 0.08196 0.08104 -1.09286 D23 -3.13168 0.00078 0.00000 0.10043 0.10023 -3.03146 D24 -1.18343 -0.00091 0.00000 0.09262 0.09286 -1.09057 D25 0.91444 0.00063 0.00000 0.10250 0.10231 1.01675 D26 -1.06208 0.00052 0.00000 0.08945 0.08904 -0.97303 D27 0.88618 -0.00117 0.00000 0.08164 0.08168 0.96786 D28 2.98404 0.00037 0.00000 0.09151 0.09113 3.07517 D29 2.94345 0.00092 0.00000 -0.00075 -0.00108 2.94237 D30 -0.01914 -0.00036 0.00000 -0.03359 -0.03345 -0.05259 D31 -0.64845 0.00019 0.00000 0.00891 0.00903 -0.63941 D32 2.67215 -0.00109 0.00000 -0.02393 -0.02334 2.64881 D33 1.20752 0.00309 0.00000 0.01812 0.01732 1.22484 D34 -1.75506 0.00181 0.00000 -0.01472 -0.01505 -1.77012 D35 2.93634 -0.00017 0.00000 0.06470 0.06413 3.00047 D36 -1.32106 -0.00031 0.00000 0.06930 0.06890 -1.25216 D37 0.76067 -0.00085 0.00000 0.04978 0.04976 0.81043 D38 -0.63084 -0.00061 0.00000 0.08088 0.08086 -0.54998 D39 1.39495 -0.00074 0.00000 0.08548 0.08562 1.48057 D40 -2.80651 -0.00128 0.00000 0.06595 0.06648 -2.74002 D41 1.18197 -0.00062 0.00000 0.06226 0.06292 1.24489 D42 -3.07542 -0.00075 0.00000 0.06686 0.06768 -3.00774 D43 -0.99369 -0.00129 0.00000 0.04734 0.04854 -0.94515 D44 -2.96492 0.00225 0.00000 0.08154 0.08205 -2.88287 D45 -1.02076 0.00074 0.00000 0.09300 0.09428 -0.92648 D46 1.20669 0.00136 0.00000 0.08795 0.08817 1.29486 D47 1.18664 0.00175 0.00000 0.05768 0.05781 1.24445 D48 3.13080 0.00024 0.00000 0.06914 0.07004 -3.08234 D49 -0.92494 0.00086 0.00000 0.06409 0.06393 -0.86100 D50 -0.88189 0.00154 0.00000 0.06165 0.06201 -0.81988 D51 1.06227 0.00003 0.00000 0.07311 0.07424 1.13651 D52 -2.99347 0.00065 0.00000 0.06806 0.06814 -2.92533 D53 -0.22238 0.00083 0.00000 -0.09751 -0.09765 -0.32003 D54 1.93077 0.00143 0.00000 -0.09645 -0.09684 1.83393 D55 -2.33688 0.00125 0.00000 -0.10413 -0.10433 -2.44121 D56 -2.40226 0.00017 0.00000 -0.11723 -0.11696 -2.51922 D57 -0.24910 0.00078 0.00000 -0.11618 -0.11616 -0.36526 D58 1.76643 0.00059 0.00000 -0.12386 -0.12364 1.64278 D59 1.83319 0.00054 0.00000 -0.11902 -0.11897 1.71422 D60 -2.29684 0.00115 0.00000 -0.11796 -0.11816 -2.41501 D61 -0.28131 0.00096 0.00000 -0.12564 -0.12565 -0.40696 D62 1.99406 -0.00083 0.00000 0.09096 0.08950 2.08356 D63 0.03361 0.00005 0.00000 0.05354 0.05386 0.08747 D64 -2.61313 0.00027 0.00000 0.15229 0.15182 -2.46132 D65 -1.13800 -0.00093 0.00000 0.13447 0.13324 -1.00476 D66 -3.09845 -0.00005 0.00000 0.09705 0.09761 -3.00085 D67 0.53799 0.00017 0.00000 0.19579 0.19556 0.73355 D68 -0.00925 -0.00033 0.00000 -0.06799 -0.06889 -0.07814 D69 3.12482 -0.00025 0.00000 -0.10233 -0.10346 3.02136 D70 -0.02993 -0.00027 0.00000 -0.09848 -0.09774 -0.12767 D71 -1.88479 -0.00204 0.00000 -0.07803 -0.07807 -1.96286 D72 1.74707 -0.00146 0.00000 -0.16293 -0.16365 1.58342 D73 1.81215 0.00193 0.00000 -0.03848 -0.03778 1.77437 D74 -0.04270 0.00015 0.00000 -0.01803 -0.01811 -0.06081 D75 -2.69402 0.00073 0.00000 -0.10294 -0.10369 -2.79771 D76 -1.85356 0.00141 0.00000 -0.14154 -0.14001 -1.99358 D77 2.57476 -0.00037 0.00000 -0.12109 -0.12034 2.45442 D78 -0.07656 0.00021 0.00000 -0.20600 -0.20592 -0.28248 D79 -1.90765 0.00269 0.00000 0.01677 0.01827 -1.88938 D80 1.24707 0.00226 0.00000 -0.01364 -0.01261 1.23446 D81 0.03856 -0.00033 0.00000 -0.02309 -0.02305 0.01551 D82 -3.08991 -0.00077 0.00000 -0.05350 -0.05393 3.13935 D83 2.72868 -0.00098 0.00000 0.05558 0.05583 2.78451 D84 -0.39979 -0.00141 0.00000 0.02516 0.02495 -0.37483 D85 -0.01713 0.00027 0.00000 0.05667 0.05698 0.03985 D86 3.11411 0.00062 0.00000 0.08073 0.08124 -3.08784 Item Value Threshold Converged? Maximum Force 0.046496 0.000450 NO RMS Force 0.005487 0.000300 NO Maximum Displacement 0.291693 0.001800 NO RMS Displacement 0.074214 0.001200 NO Predicted change in Energy=-5.248737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583063 2.155672 2.355224 2 6 0 -2.705531 1.567743 1.102166 3 6 0 -0.690030 0.743368 2.729982 4 6 0 -1.529474 1.751222 3.181931 5 1 0 -3.191306 3.019067 2.664983 6 1 0 -1.276502 2.301401 4.099020 7 1 0 0.259954 0.489900 3.223162 8 1 0 -3.381859 1.998950 0.346075 9 6 0 -1.328718 -0.351028 1.944065 10 1 0 -0.564545 -1.039220 1.498096 11 1 0 -1.926791 -0.949566 2.690457 12 6 0 -2.276333 0.160526 0.874989 13 1 0 -1.798846 0.060836 -0.138162 14 1 0 -3.186686 -0.500072 0.841503 15 6 0 0.883642 0.983932 0.360564 16 6 0 0.196735 1.993074 1.222223 17 6 0 -0.821584 2.563369 0.429623 18 6 0 -0.712858 1.978671 -0.930629 19 8 0 0.352024 1.049671 -0.941654 20 1 0 0.779188 2.552842 1.960566 21 1 0 -1.331844 3.513773 0.589576 22 8 0 1.720358 0.137108 0.548055 23 8 0 -1.315557 2.106400 -1.971312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389537 0.000000 3 C 2.391363 2.718754 0.000000 4 C 1.398955 2.396288 1.387333 0.000000 5 H 1.100619 2.187399 3.382220 2.153219 0.000000 6 H 2.183841 3.400222 2.155384 1.098974 2.497595 7 H 3.407471 3.801904 1.099974 2.189678 4.315026 8 H 2.167791 1.102285 3.808601 3.396289 2.540528 9 C 2.833015 2.507207 1.491070 2.447870 3.917460 10 H 3.875102 3.396592 2.170463 3.398964 4.973046 11 H 3.191485 3.076678 2.096942 2.773745 4.165296 12 C 2.503155 1.488650 2.509395 2.900016 3.494640 13 H 3.349672 2.152036 3.149853 3.735369 4.306703 14 H 3.115877 2.138998 3.368351 3.645858 3.963513 15 C 4.167696 3.711196 2.854551 3.791039 5.104637 16 C 3.006229 2.935723 2.149757 2.622737 3.822701 17 C 2.641394 2.234467 2.936216 2.955654 3.289388 18 C 3.784948 2.876085 3.863493 4.199018 4.489272 19 O 4.550536 3.714060 3.828918 4.586520 5.426006 20 H 3.408552 3.721631 2.454547 2.732077 4.059358 21 H 2.554898 2.436554 3.559271 3.141011 2.830133 22 O 5.085263 4.684256 3.307315 4.483757 6.075485 23 O 4.508649 3.415912 4.934705 5.169897 5.083958 6 7 8 9 10 6 H 0.000000 7 H 2.531671 0.000000 8 H 4.313769 4.880335 0.000000 9 C 3.417884 2.206157 3.505903 0.000000 10 H 4.293185 2.448236 4.300568 1.120919 0.000000 11 H 3.602181 2.671646 4.038205 1.128291 1.812589 12 C 3.997171 3.472054 2.209466 1.517427 2.181254 13 H 4.821481 3.965004 2.548862 2.174010 2.326148 14 H 4.701964 4.304844 2.555122 2.165618 2.756342 15 C 4.514200 2.971115 4.384629 3.030534 2.735758 16 C 3.246761 2.503455 3.684292 2.888404 3.138544 17 C 3.706757 3.643193 2.623082 3.323316 3.766477 18 C 5.071412 4.518494 2.958708 3.751087 3.876644 19 O 5.443098 4.203274 4.062174 3.621357 3.340051 20 H 2.976922 2.473759 4.497520 3.588314 3.862953 21 H 3.713369 4.314326 2.560575 4.095282 4.705731 22 O 5.125884 3.068133 5.435060 3.388803 2.739910 23 O 6.073589 5.663733 3.106676 4.622695 4.742967 11 12 13 14 15 11 H 0.000000 12 C 2.156480 0.000000 13 H 3.006388 1.124458 0.000000 14 H 2.282107 1.125280 1.788983 0.000000 15 C 4.131023 3.305763 2.880378 4.359030 0.000000 16 C 3.914614 3.097558 3.092981 4.219984 1.494210 17 C 4.321292 2.843993 2.745923 3.892046 2.325336 18 C 4.812533 3.001727 2.342107 3.924850 2.281556 19 O 4.730980 3.316478 2.499928 4.254858 1.408087 20 H 4.485747 4.029623 4.154638 5.128425 2.243301 21 H 4.968809 3.495395 3.559559 4.428866 3.370596 22 O 4.367201 4.010109 3.586295 4.956934 1.205138 23 O 5.607551 3.579238 2.788968 4.266937 3.396183 16 17 18 19 20 16 C 0.000000 17 C 1.410824 0.000000 18 C 2.337165 1.484581 0.000000 19 O 2.365689 2.355640 1.413201 0.000000 20 H 1.094414 2.215032 3.303768 3.296191 0.000000 21 H 2.247070 1.090512 2.247377 3.354381 2.694338 22 O 2.494101 3.515998 3.390930 2.219086 2.952417 23 O 3.535327 2.493456 1.209372 2.226589 4.477380 21 22 23 21 H 0.000000 22 O 4.551871 0.000000 23 O 2.922176 4.409320 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184871 -1.033532 -0.545755 2 6 0 -1.207567 -1.433919 0.357228 3 6 0 -1.541493 1.225637 -0.097609 4 6 0 -2.338081 0.333460 -0.800574 5 1 0 -2.742847 -1.749096 -1.168646 6 1 0 -2.962801 0.695849 -1.628911 7 1 0 -1.462546 2.291244 -0.358748 8 1 0 -0.912931 -2.493695 0.428621 9 6 0 -1.249935 0.879389 1.323094 10 1 0 -0.488262 1.570677 1.768554 11 1 0 -2.218514 1.041891 1.878510 12 6 0 -0.831833 -0.567533 1.508001 13 1 0 0.276452 -0.624746 1.689214 14 1 0 -1.307908 -0.972938 2.443551 15 6 0 1.308133 1.222548 -0.265197 16 6 0 0.245697 0.634298 -1.135746 17 6 0 0.394012 -0.766119 -1.050546 18 6 0 1.584973 -1.041429 -0.208051 19 8 0 2.130459 0.188972 0.222872 20 1 0 -0.052382 1.160703 -2.047771 21 1 0 0.017676 -1.515907 -1.747257 22 8 0 1.566955 2.333077 0.124797 23 8 0 2.150067 -2.037147 0.181557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305732 0.8701298 0.6727185 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 470.2816065394 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) = -0.455781618155E-01 A.U. after 16 cycles Convg = 0.3234D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002258272 -0.000116775 0.002186505 2 6 -0.002066046 0.001591887 0.001391847 3 6 0.002393827 -0.006398937 -0.003733751 4 6 0.002196848 0.003909107 0.006434654 5 1 -0.000547015 0.000159066 -0.003630538 6 1 -0.001444960 0.002641509 -0.000356753 7 1 -0.000340591 0.000747061 0.002526918 8 1 0.000318761 -0.000470427 0.000073871 9 6 0.000390083 -0.002055071 0.000428775 10 1 0.000863215 0.001473076 -0.000793309 11 1 0.001334923 -0.002393957 -0.000838911 12 6 -0.000287577 -0.000139571 -0.003022471 13 1 -0.000443623 -0.000491621 -0.000618993 14 1 -0.001012091 0.001252984 0.001335403 15 6 -0.023361335 0.019337728 -0.002428524 16 6 0.000167185 0.008163823 -0.010153353 17 6 0.001280583 -0.002017967 0.002875321 18 6 0.011065357 -0.004801861 0.020568852 19 8 -0.002454575 0.000419396 -0.000979214 20 1 -0.002315340 -0.003732861 0.004440127 21 1 0.002176709 0.001386378 -0.000276555 22 8 0.026059212 -0.022328738 0.005603351 23 8 -0.011715279 0.003865770 -0.021033252 ------------------------------------------------------------------- Cartesian Forces: Max 0.026059212 RMS 0.007358399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034654330 RMS 0.003569316 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12888 -0.00227 0.00286 0.00793 0.00871 Eigenvalues --- 0.01094 0.01242 0.01441 0.01865 0.02025 Eigenvalues --- 0.02590 0.02744 0.03012 0.03163 0.03265 Eigenvalues --- 0.03408 0.03699 0.03760 0.03808 0.03945 Eigenvalues --- 0.04019 0.04206 0.04410 0.04625 0.05684 Eigenvalues --- 0.06201 0.06505 0.06994 0.07380 0.08443 Eigenvalues --- 0.08669 0.10045 0.10374 0.10529 0.11284 Eigenvalues --- 0.12614 0.13080 0.13196 0.15536 0.23306 Eigenvalues --- 0.28046 0.29382 0.30730 0.31486 0.31768 Eigenvalues --- 0.32091 0.32247 0.32385 0.32658 0.33223 Eigenvalues --- 0.34665 0.36651 0.37368 0.38039 0.38857 Eigenvalues --- 0.41305 0.44903 0.48262 0.49655 0.56555 Eigenvalues --- 0.66295 0.99492 1.03288 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58161 -0.55626 -0.22453 0.18786 0.16205 R1 D75 D77 D83 D84 1 0.14062 0.12649 -0.12139 -0.11716 -0.11255 RFO step: Lambda0=2.481227692D-05 Lambda=-5.31474358D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07755898 RMS(Int)= 0.00322250 Iteration 2 RMS(Cart)= 0.00389559 RMS(Int)= 0.00064746 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00064743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62584 -0.00030 0.00000 0.00486 0.00535 2.63120 R2 2.64364 0.00292 0.00000 -0.00256 -0.00189 2.64175 R3 2.07987 -0.00059 0.00000 -0.00140 -0.00140 2.07847 R4 2.08302 -0.00043 0.00000 0.00040 0.00040 2.08342 R5 2.81314 0.00091 0.00000 0.00088 0.00074 2.81389 R6 4.22253 0.00137 0.00000 -0.07231 -0.07238 4.15015 R7 2.62168 0.00780 0.00000 0.01300 0.01314 2.63482 R8 2.07865 0.00067 0.00000 0.00306 0.00306 2.08171 R9 2.81771 0.00244 0.00000 -0.00090 -0.00099 2.81673 R10 4.06245 0.00058 0.00000 0.00833 0.00817 4.07062 R11 2.07676 0.00069 0.00000 0.00016 0.00016 2.07692 R12 2.11823 0.00000 0.00000 0.00303 0.00303 2.12126 R13 2.13216 0.00001 0.00000 -0.00224 -0.00224 2.12992 R14 2.86752 0.00281 0.00000 0.00654 0.00626 2.87378 R15 2.12492 0.00041 0.00000 -0.00024 -0.00024 2.12468 R16 2.12647 0.00004 0.00000 0.00070 0.00070 2.12717 R17 2.82365 0.00097 0.00000 -0.00832 -0.00834 2.81531 R18 2.66090 0.00210 0.00000 0.00148 0.00124 2.66214 R19 2.27738 0.03465 0.00000 0.02342 0.02342 2.30080 R20 2.66607 -0.00305 0.00000 0.00228 0.00212 2.66819 R21 2.06814 -0.00015 0.00000 -0.00195 -0.00195 2.06619 R22 2.80545 0.00035 0.00000 0.00344 0.00359 2.80904 R23 2.06077 0.00015 0.00000 0.00226 0.00226 2.06303 R24 2.67056 -0.00025 0.00000 -0.00380 -0.00393 2.66663 R25 2.28538 0.02435 0.00000 0.01786 0.01786 2.30324 A1 2.06799 0.00116 0.00000 -0.00092 -0.00150 2.06649 A2 2.13768 -0.00415 0.00000 -0.02838 -0.02809 2.10959 A3 2.06768 0.00287 0.00000 0.02744 0.02764 2.09531 A4 2.10263 -0.00085 0.00000 -0.00480 -0.00478 2.09785 A5 2.10851 0.00152 0.00000 -0.00372 -0.00507 2.10344 A6 1.57938 0.00057 0.00000 0.02663 0.02678 1.60616 A7 2.02864 -0.00055 0.00000 -0.00449 -0.00414 2.02451 A8 1.70778 0.00053 0.00000 -0.00004 0.00048 1.70826 A9 1.70337 -0.00147 0.00000 0.01446 0.01381 1.71718 A10 2.14589 -0.00148 0.00000 -0.02777 -0.02743 2.11846 A11 2.03279 0.00136 0.00000 0.02969 0.02897 2.06176 A12 1.62659 -0.00010 0.00000 -0.00719 -0.00713 1.61945 A13 2.02320 0.00044 0.00000 0.00087 0.00142 2.02462 A14 1.66309 0.00054 0.00000 0.02138 0.02186 1.68495 A15 1.80666 -0.00137 0.00000 -0.02408 -0.02445 1.78221 A16 2.06373 -0.00275 0.00000 -0.00458 -0.00552 2.05822 A17 2.11972 -0.00146 0.00000 -0.01110 -0.01064 2.10908 A18 2.09008 0.00413 0.00000 0.01370 0.01406 2.10414 A19 1.94799 -0.00003 0.00000 -0.01529 -0.01424 1.93375 A20 1.84183 0.00077 0.00000 0.01443 0.01518 1.85702 A21 1.97296 -0.00098 0.00000 0.01033 0.00704 1.98000 A22 1.87431 -0.00047 0.00000 -0.00851 -0.00890 1.86541 A23 1.93094 0.00052 0.00000 -0.00757 -0.00671 1.92423 A24 1.89007 0.00022 0.00000 0.00749 0.00829 1.89836 A25 1.97274 0.00052 0.00000 0.00785 0.00488 1.97762 A26 1.92169 -0.00050 0.00000 -0.00044 0.00050 1.92219 A27 1.90311 -0.00066 0.00000 -0.01586 -0.01500 1.88811 A28 1.91742 0.00015 0.00000 0.00059 0.00121 1.91863 A29 1.90527 0.00011 0.00000 0.00038 0.00155 1.90682 A30 1.83866 0.00036 0.00000 0.00727 0.00680 1.84546 A31 1.90521 -0.00154 0.00000 -0.00021 -0.00084 1.90437 A32 2.35185 -0.00015 0.00000 0.00050 0.00052 2.35236 A33 2.02507 0.00173 0.00000 0.00130 0.00131 2.02638 A34 1.77366 -0.00148 0.00000 -0.03040 -0.02967 1.74399 A35 1.90845 0.00113 0.00000 -0.01156 -0.01313 1.89533 A36 1.61450 -0.00171 0.00000 -0.03306 -0.03185 1.58265 A37 1.85548 0.00119 0.00000 0.00881 0.00832 1.86379 A38 2.08268 -0.00028 0.00000 0.01498 0.01323 2.09591 A39 2.16085 0.00035 0.00000 0.02375 0.02291 2.18376 A40 1.83315 0.00024 0.00000 0.02178 0.02016 1.85331 A41 1.73355 -0.00061 0.00000 0.01159 0.01251 1.74607 A42 1.52045 0.00067 0.00000 0.02754 0.02837 1.54882 A43 1.87830 0.00041 0.00000 -0.00823 -0.00851 1.86979 A44 2.22386 -0.00067 0.00000 -0.01369 -0.01451 2.20935 A45 2.10820 0.00009 0.00000 -0.00337 -0.00443 2.10377 A46 1.89783 -0.00013 0.00000 0.00462 0.00440 1.90223 A47 2.36080 -0.00059 0.00000 -0.00543 -0.00537 2.35543 A48 2.02444 0.00073 0.00000 0.00103 0.00109 2.02552 A49 1.88385 0.00009 0.00000 0.00098 0.00017 1.88402 D1 -2.91798 0.00017 0.00000 -0.01877 -0.01903 -2.93701 D2 0.54755 -0.00018 0.00000 0.02923 0.02868 0.57623 D3 -1.18295 0.00103 0.00000 -0.00341 -0.00305 -1.18601 D4 0.07088 -0.00043 0.00000 -0.03066 -0.03061 0.04026 D5 -2.74677 -0.00078 0.00000 0.01733 0.01710 -2.72968 D6 1.80591 0.00043 0.00000 -0.01531 -0.01464 1.79127 D7 -0.04444 -0.00038 0.00000 0.01926 0.01934 -0.02509 D8 2.94791 -0.00056 0.00000 0.00527 0.00542 2.95333 D9 -3.03951 0.00082 0.00000 0.03553 0.03576 -3.00376 D10 -0.04717 0.00063 0.00000 0.02153 0.02183 -0.02533 D11 -0.32875 0.00001 0.00000 -0.11494 -0.11516 -0.44390 D12 -2.48035 -0.00018 0.00000 -0.12100 -0.12064 -2.60099 D13 1.79365 0.00003 0.00000 -0.12050 -0.12060 1.67304 D14 3.12367 -0.00024 0.00000 -0.06882 -0.06926 3.05441 D15 0.97207 -0.00044 0.00000 -0.07488 -0.07474 0.89732 D16 -1.03712 -0.00022 0.00000 -0.07438 -0.07470 -1.11183 D17 1.33178 0.00007 0.00000 -0.07540 -0.07613 1.25565 D18 -0.81982 -0.00012 0.00000 -0.08146 -0.08162 -0.90144 D19 -2.82901 0.00009 0.00000 -0.08096 -0.08158 -2.91059 D20 1.14212 0.00075 0.00000 -0.06955 -0.06971 1.07241 D21 3.08301 0.00104 0.00000 -0.06820 -0.06843 3.01458 D22 -1.09286 0.00121 0.00000 -0.06673 -0.06716 -1.16002 D23 -3.03146 0.00003 0.00000 -0.07001 -0.06985 -3.10131 D24 -1.09057 0.00032 0.00000 -0.06866 -0.06857 -1.15913 D25 1.01675 0.00050 0.00000 -0.06719 -0.06730 0.94944 D26 -0.97303 -0.00076 0.00000 -0.07138 -0.07084 -1.04387 D27 0.96786 -0.00046 0.00000 -0.07003 -0.06956 0.89830 D28 3.07517 -0.00029 0.00000 -0.06856 -0.06829 3.00688 D29 2.94237 -0.00018 0.00000 0.00602 0.00611 2.94848 D30 -0.05259 0.00049 0.00000 0.02192 0.02216 -0.03043 D31 -0.63941 0.00080 0.00000 0.01435 0.01484 -0.62458 D32 2.64881 0.00146 0.00000 0.03026 0.03089 2.67971 D33 1.22484 -0.00054 0.00000 -0.01067 -0.01118 1.21367 D34 -1.77012 0.00013 0.00000 0.00523 0.00488 -1.76524 D35 3.00047 -0.00101 0.00000 -0.11797 -0.11873 2.88174 D36 -1.25216 -0.00114 0.00000 -0.12746 -0.12785 -1.38001 D37 0.81043 -0.00091 0.00000 -0.10365 -0.10388 0.70655 D38 -0.54998 -0.00062 0.00000 -0.11828 -0.11838 -0.66836 D39 1.48057 -0.00075 0.00000 -0.12778 -0.12750 1.35307 D40 -2.74002 -0.00052 0.00000 -0.10397 -0.10353 -2.84355 D41 1.24489 -0.00059 0.00000 -0.10632 -0.10594 1.13894 D42 -3.00774 -0.00071 0.00000 -0.11582 -0.11506 -3.12280 D43 -0.94515 -0.00049 0.00000 -0.09201 -0.09109 -1.03625 D44 -2.88287 -0.00147 0.00000 -0.06690 -0.06645 -2.94931 D45 -0.92648 -0.00041 0.00000 -0.07531 -0.07495 -1.00143 D46 1.29486 -0.00047 0.00000 -0.06841 -0.06817 1.22669 D47 1.24445 -0.00003 0.00000 -0.04047 -0.04034 1.20411 D48 -3.08234 0.00103 0.00000 -0.04887 -0.04885 -3.13120 D49 -0.86100 0.00097 0.00000 -0.04198 -0.04207 -0.90307 D50 -0.81988 -0.00035 0.00000 -0.04265 -0.04284 -0.86271 D51 1.13651 0.00071 0.00000 -0.05105 -0.05134 1.08517 D52 -2.92533 0.00065 0.00000 -0.04415 -0.04456 -2.96989 D53 -0.32003 0.00039 0.00000 0.14619 0.14615 -0.17388 D54 1.83393 0.00023 0.00000 0.15165 0.15122 1.98515 D55 -2.44121 0.00081 0.00000 0.16090 0.16094 -2.28027 D56 -2.51922 0.00078 0.00000 0.16464 0.16502 -2.35420 D57 -0.36526 0.00062 0.00000 0.17010 0.17009 -0.19517 D58 1.64278 0.00119 0.00000 0.17935 0.17981 1.82259 D59 1.71422 0.00092 0.00000 0.17478 0.17469 1.88891 D60 -2.41501 0.00076 0.00000 0.18024 0.17976 -2.23524 D61 -0.40696 0.00133 0.00000 0.18949 0.18948 -0.21748 D62 2.08356 0.00093 0.00000 -0.08212 -0.08340 2.00016 D63 0.08747 -0.00012 0.00000 -0.05993 -0.05971 0.02776 D64 -2.46132 -0.00208 0.00000 -0.13518 -0.13539 -2.59671 D65 -1.00476 0.00013 0.00000 -0.12189 -0.12294 -1.12770 D66 -3.00085 -0.00093 0.00000 -0.09971 -0.09925 -3.10010 D67 0.73355 -0.00288 0.00000 -0.17495 -0.17493 0.55862 D68 -0.07814 0.00027 0.00000 0.06715 0.06662 -0.01152 D69 3.02136 0.00086 0.00000 0.09857 0.09786 3.11922 D70 -0.12767 0.00014 0.00000 0.08324 0.08348 -0.04420 D71 -1.96286 0.00057 0.00000 0.06462 0.06462 -1.89824 D72 1.58342 0.00095 0.00000 0.13191 0.13126 1.71468 D73 1.77437 -0.00051 0.00000 0.04765 0.04792 1.82229 D74 -0.06081 -0.00007 0.00000 0.02904 0.02906 -0.03175 D75 -2.79771 0.00031 0.00000 0.09633 0.09570 -2.70201 D76 -1.99358 0.00131 0.00000 0.12305 0.12393 -1.86965 D77 2.45442 0.00174 0.00000 0.10444 0.10507 2.55950 D78 -0.28248 0.00212 0.00000 0.17173 0.17172 -0.11076 D79 -1.88938 0.00001 0.00000 -0.01534 -0.01397 -1.90335 D80 1.23446 0.00059 0.00000 0.00171 0.00280 1.23726 D81 0.01551 0.00014 0.00000 0.01054 0.01040 0.02591 D82 3.13935 0.00073 0.00000 0.02760 0.02717 -3.11667 D83 2.78451 -0.00043 0.00000 -0.05417 -0.05411 2.73040 D84 -0.37483 0.00016 0.00000 -0.03711 -0.03734 -0.41218 D85 0.03985 -0.00019 0.00000 -0.04862 -0.04823 -0.00837 D86 -3.08784 -0.00064 0.00000 -0.06189 -0.06135 3.13399 Item Value Threshold Converged? Maximum Force 0.034654 0.000450 NO RMS Force 0.003569 0.000300 NO Maximum Displacement 0.323949 0.001800 NO RMS Displacement 0.077267 0.001200 NO Predicted change in Energy=-4.336349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568660 2.178280 2.377691 2 6 0 -2.703755 1.611128 1.113262 3 6 0 -0.697983 0.724523 2.711216 4 6 0 -1.526693 1.734897 3.197444 5 1 0 -3.161703 3.057930 2.667948 6 1 0 -1.272294 2.268879 4.123768 7 1 0 0.240173 0.456384 3.222555 8 1 0 -3.383230 2.063585 0.372252 9 6 0 -1.309778 -0.340887 1.867214 10 1 0 -0.518052 -0.924893 1.326691 11 1 0 -1.817465 -1.055666 2.575532 12 6 0 -2.340777 0.185777 0.881152 13 1 0 -1.970273 0.047222 -0.171298 14 1 0 -3.278232 -0.432493 0.958681 15 6 0 0.924241 1.010690 0.419468 16 6 0 0.188567 2.017856 1.234265 17 6 0 -0.837952 2.534764 0.414109 18 6 0 -0.707435 1.881534 -0.914754 19 8 0 0.362693 0.962715 -0.871625 20 1 0 0.709548 2.576044 2.016879 21 1 0 -1.315168 3.512221 0.507232 22 8 0 1.852617 0.251188 0.628413 23 8 0 -1.298017 1.965963 -1.977589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392370 0.000000 3 C 2.392505 2.713419 0.000000 4 C 1.397955 2.396791 1.394286 0.000000 5 H 1.099878 2.172556 3.393608 2.168879 0.000000 6 H 2.176593 3.397773 2.170293 1.099059 2.512345 7 H 3.401215 3.801219 1.101591 2.181065 4.318378 8 H 2.167594 1.102497 3.804522 3.396538 2.511576 9 C 2.862092 2.514354 1.490547 2.474963 3.952563 10 H 3.865137 3.354736 2.160986 3.404638 4.964951 11 H 3.325935 3.167891 2.107303 2.873772 4.328647 12 C 2.502324 1.489045 2.517568 2.903052 3.480779 13 H 3.375918 2.152647 3.222785 3.793868 4.306412 14 H 3.055031 2.128452 3.326822 3.574567 3.888216 15 C 4.171123 3.742223 2.822341 3.774746 5.093309 16 C 2.989225 2.923285 2.154081 2.622262 3.789659 17 C 2.641607 2.196164 2.928013 2.976761 3.279224 18 C 3.793734 2.858542 3.806103 4.195577 4.499233 19 O 4.541860 3.709894 3.744131 4.552293 5.416629 20 H 3.321905 3.660358 2.427216 2.664965 3.955084 21 H 2.617109 2.430966 3.606899 3.231233 2.878327 22 O 5.130434 4.779649 3.326811 4.496782 6.097615 23 O 4.541814 3.413995 4.887341 5.185234 5.123156 6 7 8 9 10 6 H 0.000000 7 H 2.526832 0.000000 8 H 4.309532 4.882250 0.000000 9 C 3.450263 2.207927 3.509358 0.000000 10 H 4.311926 2.465184 4.248671 1.122524 0.000000 11 H 3.707674 2.634162 4.127443 1.127107 1.806981 12 C 3.999441 3.495239 2.207227 1.520740 2.180463 13 H 4.885747 4.070838 2.521431 2.177708 2.301722 14 H 4.619412 4.277195 2.566190 2.169938 2.827805 15 C 4.486607 2.938111 4.434538 2.985561 2.578710 16 C 3.247515 2.528666 3.674628 2.865193 3.027808 17 C 3.744451 3.656417 2.588861 3.256302 3.592266 18 C 5.084861 4.477314 2.974795 3.611277 3.596662 19 O 5.416013 4.127189 4.097692 3.463781 3.028427 20 H 2.908785 2.483329 4.440523 3.550854 3.773582 21 H 3.824535 4.373809 2.528565 4.086076 4.582018 22 O 5.104278 3.061315 5.546575 3.447597 2.736938 23 O 6.108926 5.629063 3.143150 4.483771 4.459110 11 12 13 14 15 11 H 0.000000 12 C 2.164708 0.000000 13 H 2.963914 1.124332 0.000000 14 H 2.266361 1.125651 1.793805 0.000000 15 C 4.054059 3.399114 3.107328 4.475970 0.000000 16 C 3.907646 3.143053 3.243392 4.254274 1.489796 17 C 4.303764 2.827428 2.795124 3.880224 2.329840 18 C 4.694828 2.961195 2.347805 3.933634 2.280545 19 O 4.550807 3.314304 2.602175 4.307315 1.408744 20 H 4.459508 4.038283 4.285382 5.106218 2.246808 21 H 5.039420 3.500988 3.591069 4.429242 3.358618 22 O 4.355301 4.201513 3.910963 5.186724 1.217532 23 O 5.489169 3.525452 2.719592 4.277326 3.405416 16 17 18 19 20 16 C 0.000000 17 C 1.411946 0.000000 18 C 2.332314 1.486480 0.000000 19 O 2.361867 2.359237 1.411121 0.000000 20 H 1.093380 2.228303 3.329363 3.326649 0.000000 21 H 2.241188 1.091709 2.247337 3.349096 2.693499 22 O 2.501446 3.535507 3.404888 2.230754 2.939285 23 O 3.539581 2.501082 1.218824 2.233298 4.512016 21 22 23 21 H 0.000000 22 O 4.547954 0.000000 23 O 2.926694 4.433757 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258781 -0.855693 -0.618198 2 6 0 -1.298101 -1.405151 0.226718 3 6 0 -1.446121 1.297481 0.035639 4 6 0 -2.327318 0.536018 -0.730978 5 1 0 -2.843249 -1.492852 -1.298020 6 1 0 -2.942555 1.008607 -1.509485 7 1 0 -1.323217 2.378612 -0.136273 8 1 0 -1.085625 -2.486537 0.195755 9 6 0 -1.100098 0.809395 1.400838 10 1 0 -0.198659 1.346533 1.799524 11 1 0 -1.966626 1.085509 2.066616 12 6 0 -0.889760 -0.695129 1.470253 13 1 0 0.185270 -0.921166 1.709708 14 1 0 -1.487980 -1.114416 2.326653 15 6 0 1.359638 1.186087 -0.248821 16 6 0 0.263142 0.670133 -1.115411 17 6 0 0.340388 -0.739125 -1.075165 18 6 0 1.507093 -1.089543 -0.223326 19 8 0 2.093384 0.098108 0.263507 20 1 0 -0.081408 1.257019 -1.971174 21 1 0 -0.016867 -1.432463 -1.839023 22 8 0 1.727676 2.292674 0.101030 23 8 0 2.036493 -2.130242 0.126265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213610 0.8761853 0.6735419 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 470.2654189970 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) = -0.494475100306E-01 A.U. after 16 cycles Convg = 0.2915D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106651 -0.000120052 0.001734096 2 6 -0.000131876 0.000395194 -0.000620356 3 6 -0.000092914 -0.000644638 -0.001103137 4 6 0.000129675 0.000930878 0.000623305 5 1 0.000158524 0.000119161 -0.000554770 6 1 -0.000521937 0.000766034 -0.000083701 7 1 -0.000360923 0.000135181 0.000913557 8 1 0.000314255 -0.000314019 -0.000173879 9 6 0.000381739 -0.000575253 0.000103405 10 1 0.000554697 0.001017919 -0.000442809 11 1 0.000730292 -0.001014879 -0.000494671 12 6 -0.000082079 -0.000025270 -0.000757556 13 1 -0.000468826 -0.000482144 -0.000260809 14 1 -0.000314710 0.000554158 0.000864347 15 6 -0.005092821 0.002689288 -0.000602029 16 6 -0.000782140 0.002412996 -0.003238498 17 6 0.000763281 -0.001235999 0.001633512 18 6 0.001545861 -0.000919360 0.003515474 19 8 -0.000751765 0.000237585 -0.000252730 20 1 -0.000697781 -0.001247349 0.001317101 21 1 0.000939130 0.000449683 -0.000053579 22 8 0.005486451 -0.003574780 0.001088499 23 8 -0.001599482 0.000445665 -0.003154773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005486451 RMS 0.001465392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006600221 RMS 0.000705870 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 35 36 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12950 -0.00419 0.00142 0.00655 0.00825 Eigenvalues --- 0.01088 0.01274 0.01435 0.01844 0.02043 Eigenvalues --- 0.02621 0.02746 0.03007 0.03196 0.03267 Eigenvalues --- 0.03418 0.03710 0.03760 0.03811 0.03976 Eigenvalues --- 0.04028 0.04230 0.04414 0.04693 0.05648 Eigenvalues --- 0.06233 0.06516 0.07000 0.07388 0.08446 Eigenvalues --- 0.08694 0.10076 0.10409 0.10725 0.11340 Eigenvalues --- 0.12638 0.13131 0.13273 0.15692 0.23428 Eigenvalues --- 0.28057 0.29489 0.30755 0.31514 0.31776 Eigenvalues --- 0.32102 0.32248 0.32386 0.32678 0.33251 Eigenvalues --- 0.34686 0.36741 0.37392 0.38059 0.38929 Eigenvalues --- 0.41424 0.45058 0.48448 0.49804 0.56645 Eigenvalues --- 0.66431 1.00204 1.03821 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58202 -0.55388 -0.22403 0.18836 0.16057 R1 D75 D77 D83 D64 1 0.14198 0.12370 -0.12344 -0.11672 0.11377 RFO step: Lambda0=1.374895583D-08 Lambda=-4.49824762D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07255339 RMS(Int)= 0.00232117 Iteration 2 RMS(Cart)= 0.00287602 RMS(Int)= 0.00076392 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00076391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63120 0.00074 0.00000 -0.00174 -0.00182 2.62937 R2 2.64175 -0.00050 0.00000 -0.00342 -0.00386 2.63789 R3 2.07847 -0.00014 0.00000 0.00020 0.00020 2.07867 R4 2.08342 -0.00021 0.00000 -0.00172 -0.00172 2.08169 R5 2.81389 0.00012 0.00000 0.00069 0.00112 2.81500 R6 4.15015 -0.00004 0.00000 0.01381 0.01419 4.16434 R7 2.63482 0.00151 0.00000 0.00986 0.00952 2.64434 R8 2.08171 0.00008 0.00000 0.00126 0.00126 2.08297 R9 2.81673 0.00037 0.00000 -0.00266 -0.00281 2.81392 R10 4.07062 -0.00050 0.00000 -0.02334 -0.02368 4.04694 R11 2.07692 0.00018 0.00000 0.00081 0.00081 2.07773 R12 2.12126 0.00007 0.00000 0.00350 0.00350 2.12476 R13 2.12992 0.00000 0.00000 -0.00238 -0.00238 2.12755 R14 2.87378 0.00057 0.00000 0.00489 0.00526 2.87905 R15 2.12468 0.00015 0.00000 0.00151 0.00151 2.12619 R16 2.12717 0.00002 0.00000 0.00118 0.00118 2.12835 R17 2.81531 0.00042 0.00000 0.00236 0.00240 2.81770 R18 2.66214 0.00028 0.00000 0.00064 0.00052 2.66266 R19 2.30080 0.00660 0.00000 0.02407 0.02407 2.32487 R20 2.66819 -0.00209 0.00000 -0.00877 -0.00857 2.65962 R21 2.06619 -0.00003 0.00000 0.00115 0.00115 2.06734 R22 2.80904 -0.00016 0.00000 -0.00482 -0.00477 2.80427 R23 2.06303 -0.00001 0.00000 -0.00067 -0.00067 2.06236 R24 2.66663 -0.00045 0.00000 -0.00280 -0.00291 2.66372 R25 2.30324 0.00356 0.00000 0.01165 0.01165 2.31490 A1 2.06649 0.00018 0.00000 0.00216 0.00163 2.06812 A2 2.10959 -0.00051 0.00000 -0.00966 -0.00936 2.10023 A3 2.09531 0.00030 0.00000 0.00698 0.00717 2.10249 A4 2.09785 -0.00009 0.00000 0.02641 0.02602 2.12387 A5 2.10344 0.00038 0.00000 -0.00337 -0.00330 2.10014 A6 1.60616 0.00018 0.00000 -0.03335 -0.03310 1.57307 A7 2.02451 -0.00023 0.00000 -0.01862 -0.01825 2.00626 A8 1.70826 0.00023 0.00000 -0.00447 -0.00298 1.70527 A9 1.71718 -0.00056 0.00000 0.02755 0.02604 1.74321 A10 2.11846 -0.00046 0.00000 -0.02657 -0.02718 2.09129 A11 2.06176 0.00061 0.00000 0.03156 0.03176 2.09352 A12 1.61945 0.00020 0.00000 0.02664 0.02721 1.64666 A13 2.02462 -0.00005 0.00000 0.00210 0.00257 2.02720 A14 1.68495 0.00021 0.00000 0.01386 0.01527 1.70022 A15 1.78221 -0.00068 0.00000 -0.06073 -0.06232 1.71990 A16 2.05822 -0.00051 0.00000 -0.00108 -0.00190 2.05632 A17 2.10908 -0.00065 0.00000 -0.01512 -0.01481 2.09427 A18 2.10414 0.00114 0.00000 0.01843 0.01877 2.12292 A19 1.93375 -0.00011 0.00000 -0.01077 -0.00986 1.92389 A20 1.85702 0.00022 0.00000 0.02158 0.02220 1.87921 A21 1.98000 -0.00031 0.00000 -0.00407 -0.00688 1.97312 A22 1.86541 -0.00010 0.00000 -0.01369 -0.01398 1.85143 A23 1.92423 0.00021 0.00000 -0.00469 -0.00461 1.91962 A24 1.89836 0.00011 0.00000 0.01247 0.01378 1.91214 A25 1.97762 -0.00004 0.00000 0.01306 0.01123 1.98886 A26 1.92219 -0.00012 0.00000 -0.00528 -0.00481 1.91738 A27 1.88811 -0.00008 0.00000 -0.02066 -0.02004 1.86807 A28 1.91863 0.00013 0.00000 0.00103 0.00111 1.91974 A29 1.90682 0.00005 0.00000 -0.00030 0.00079 1.90761 A30 1.84546 0.00008 0.00000 0.01177 0.01142 1.85688 A31 1.90437 -0.00040 0.00000 -0.00092 -0.00104 1.90333 A32 2.35236 0.00001 0.00000 -0.00161 -0.00160 2.35076 A33 2.02638 0.00039 0.00000 0.00233 0.00230 2.02867 A34 1.74399 -0.00048 0.00000 0.05426 0.05548 1.79947 A35 1.89533 0.00042 0.00000 0.00032 -0.00280 1.89253 A36 1.58265 -0.00055 0.00000 -0.02303 -0.02160 1.56105 A37 1.86379 0.00029 0.00000 -0.00267 -0.00284 1.86095 A38 2.09591 -0.00001 0.00000 -0.01607 -0.01635 2.07955 A39 2.18376 0.00005 0.00000 0.00388 0.00422 2.18798 A40 1.85331 0.00010 0.00000 -0.00051 -0.00315 1.85016 A41 1.74607 -0.00042 0.00000 -0.04755 -0.04637 1.69969 A42 1.54882 0.00037 0.00000 0.01763 0.01899 1.56781 A43 1.86979 0.00027 0.00000 0.00527 0.00504 1.87483 A44 2.20935 -0.00039 0.00000 -0.01523 -0.01503 2.19433 A45 2.10377 0.00006 0.00000 0.02257 0.02242 2.12618 A46 1.90223 0.00007 0.00000 -0.00121 -0.00130 1.90093 A47 2.35543 -0.00008 0.00000 0.00123 0.00127 2.35670 A48 2.02552 0.00001 0.00000 -0.00003 -0.00001 2.02552 A49 1.88402 -0.00023 0.00000 -0.00052 -0.00096 1.88307 D1 -2.93701 0.00007 0.00000 0.00455 0.00488 -2.93213 D2 0.57623 -0.00006 0.00000 -0.00537 -0.00568 0.57056 D3 -1.18601 0.00043 0.00000 -0.01686 -0.01569 -1.20170 D4 0.04026 -0.00017 0.00000 0.00165 0.00177 0.04204 D5 -2.72968 -0.00030 0.00000 -0.00826 -0.00878 -2.73846 D6 1.79127 0.00019 0.00000 -0.01975 -0.01880 1.77248 D7 -0.02509 -0.00007 0.00000 0.01553 0.01586 -0.00924 D8 2.95333 -0.00011 0.00000 0.03266 0.03245 2.98578 D9 -3.00376 0.00024 0.00000 0.02001 0.02057 -2.98318 D10 -0.02533 0.00021 0.00000 0.03714 0.03716 0.01183 D11 -0.44390 -0.00006 0.00000 -0.06277 -0.06336 -0.50726 D12 -2.60099 -0.00011 0.00000 -0.06959 -0.06931 -2.67030 D13 1.67304 -0.00009 0.00000 -0.06925 -0.06930 1.60374 D14 3.05441 -0.00021 0.00000 -0.08136 -0.08211 2.97230 D15 0.89732 -0.00025 0.00000 -0.08818 -0.08806 0.80926 D16 -1.11183 -0.00024 0.00000 -0.08784 -0.08805 -1.19988 D17 1.25565 -0.00012 0.00000 -0.08606 -0.08737 1.16828 D18 -0.90144 -0.00016 0.00000 -0.09288 -0.09332 -0.99476 D19 -2.91059 -0.00014 0.00000 -0.09253 -0.09331 -3.00390 D20 1.07241 0.00005 0.00000 0.09927 0.09932 1.17173 D21 3.01458 0.00021 0.00000 0.08673 0.08683 3.10141 D22 -1.16002 0.00031 0.00000 0.10932 0.10918 -1.05084 D23 -3.10131 0.00002 0.00000 0.11949 0.11972 -2.98158 D24 -1.15913 0.00018 0.00000 0.10696 0.10723 -1.05190 D25 0.94944 0.00028 0.00000 0.12955 0.12958 1.07903 D26 -1.04387 -0.00030 0.00000 0.10556 0.10617 -0.93770 D27 0.89830 -0.00013 0.00000 0.09303 0.09368 0.99198 D28 3.00688 -0.00004 0.00000 0.11562 0.11603 3.12291 D29 2.94848 -0.00001 0.00000 0.00952 0.00934 2.95781 D30 -0.03043 0.00020 0.00000 -0.00430 -0.00423 -0.03465 D31 -0.62458 0.00023 0.00000 0.02901 0.02938 -0.59520 D32 2.67971 0.00044 0.00000 0.01520 0.01581 2.69552 D33 1.21367 -0.00032 0.00000 -0.01954 -0.02063 1.19304 D34 -1.76524 -0.00011 0.00000 -0.03336 -0.03419 -1.79943 D35 2.88174 -0.00041 0.00000 -0.11657 -0.11738 2.76436 D36 -1.38001 -0.00046 0.00000 -0.12612 -0.12662 -1.50663 D37 0.70655 -0.00037 0.00000 -0.09872 -0.09858 0.60796 D38 -0.66836 -0.00029 0.00000 -0.10569 -0.10572 -0.77408 D39 1.35307 -0.00034 0.00000 -0.11525 -0.11497 1.23811 D40 -2.84355 -0.00025 0.00000 -0.08785 -0.08693 -2.93048 D41 1.13894 -0.00044 0.00000 -0.12248 -0.12129 1.01766 D42 -3.12280 -0.00049 0.00000 -0.13203 -0.13054 3.02984 D43 -1.03625 -0.00040 0.00000 -0.10463 -0.10250 -1.13874 D44 -2.94931 -0.00028 0.00000 0.08100 0.08091 -2.86841 D45 -1.00143 -0.00003 0.00000 0.10155 0.10143 -0.90000 D46 1.22669 -0.00010 0.00000 0.09588 0.09615 1.32285 D47 1.20411 0.00013 0.00000 0.10175 0.10138 1.30549 D48 -3.13120 0.00038 0.00000 0.12231 0.12191 -3.00929 D49 -0.90307 0.00030 0.00000 0.11663 0.11663 -0.78644 D50 -0.86271 0.00029 0.00000 0.11027 0.10928 -0.75343 D51 1.08517 0.00054 0.00000 0.13083 0.12981 1.21497 D52 -2.96989 0.00046 0.00000 0.12516 0.12453 -2.84536 D53 -0.17388 0.00036 0.00000 0.10944 0.10959 -0.06429 D54 1.98515 0.00026 0.00000 0.11277 0.11232 2.09747 D55 -2.28027 0.00046 0.00000 0.12733 0.12717 -2.15311 D56 -2.35420 0.00057 0.00000 0.13047 0.13116 -2.22304 D57 -0.19517 0.00047 0.00000 0.13380 0.13389 -0.06128 D58 1.82259 0.00067 0.00000 0.14836 0.14874 1.97133 D59 1.88891 0.00051 0.00000 0.14236 0.14265 2.03156 D60 -2.23524 0.00041 0.00000 0.14569 0.14539 -2.08986 D61 -0.21748 0.00061 0.00000 0.16025 0.16023 -0.05725 D62 2.00016 0.00032 0.00000 0.04635 0.04451 2.04467 D63 0.02776 -0.00004 0.00000 0.02503 0.02549 0.05326 D64 -2.59671 -0.00062 0.00000 0.04800 0.04761 -2.54909 D65 -1.12770 0.00012 0.00000 0.06586 0.06434 -1.06336 D66 -3.10010 -0.00024 0.00000 0.04454 0.04533 -3.05477 D67 0.55862 -0.00082 0.00000 0.06750 0.06745 0.62606 D68 -0.01152 0.00005 0.00000 -0.04148 -0.04217 -0.05369 D69 3.11922 0.00021 0.00000 -0.05693 -0.05792 3.06130 D70 -0.04420 -0.00006 0.00000 -0.11114 -0.11109 -0.15529 D71 -1.89824 0.00026 0.00000 -0.05986 -0.06008 -1.95832 D72 1.71468 0.00033 0.00000 -0.09493 -0.09526 1.61942 D73 1.82229 -0.00031 0.00000 -0.05061 -0.05039 1.77190 D74 -0.03175 0.00002 0.00000 0.00067 0.00062 -0.03113 D75 -2.70201 0.00009 0.00000 -0.03440 -0.03456 -2.73657 D76 -1.86965 0.00030 0.00000 -0.08277 -0.08229 -1.95194 D77 2.55950 0.00062 0.00000 -0.03149 -0.03128 2.52821 D78 -0.11076 0.00069 0.00000 -0.06656 -0.06646 -0.17723 D79 -1.90335 -0.00001 0.00000 -0.00838 -0.00658 -1.90993 D80 1.23726 0.00015 0.00000 -0.01695 -0.01557 1.22169 D81 0.02591 0.00001 0.00000 -0.02614 -0.02653 -0.00062 D82 -3.11667 0.00017 0.00000 -0.03471 -0.03552 3.13100 D83 2.73040 -0.00020 0.00000 -0.00548 -0.00490 2.72550 D84 -0.41218 -0.00005 0.00000 -0.01406 -0.01390 -0.42607 D85 -0.00837 -0.00003 0.00000 0.04193 0.04255 0.03418 D86 3.13399 -0.00015 0.00000 0.04868 0.04963 -3.09956 Item Value Threshold Converged? Maximum Force 0.006600 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.261038 0.001800 NO RMS Displacement 0.072858 0.001200 NO Predicted change in Energy=-2.571236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588359 2.196448 2.331699 2 6 0 -2.693667 1.593432 1.082183 3 6 0 -0.724112 0.753886 2.748095 4 6 0 -1.573594 1.773468 3.191877 5 1 0 -3.185105 3.089311 2.569725 6 1 0 -1.373584 2.327470 4.120293 7 1 0 0.187988 0.513300 3.318327 8 1 0 -3.338611 2.008888 0.291657 9 6 0 -1.254567 -0.327017 1.871983 10 1 0 -0.415535 -0.812958 1.302676 11 1 0 -1.683852 -1.126897 2.537899 12 6 0 -2.326023 0.160798 0.904953 13 1 0 -1.998445 -0.021295 -0.155922 14 1 0 -3.265481 -0.441932 1.055402 15 6 0 0.882489 0.954136 0.374077 16 6 0 0.202609 1.959560 1.240193 17 6 0 -0.808221 2.547707 0.457175 18 6 0 -0.728913 1.944894 -0.896505 19 8 0 0.322140 1.005879 -0.917692 20 1 0 0.778903 2.469871 2.017547 21 1 0 -1.253649 3.529866 0.624528 22 8 0 1.762573 0.113053 0.551817 23 8 0 -1.354612 2.075771 -1.941482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391405 0.000000 3 C 2.393698 2.712793 0.000000 4 C 1.395911 2.395368 1.399324 0.000000 5 H 1.099984 2.166090 3.397427 2.171516 0.000000 6 H 2.166082 3.392866 2.186528 1.099490 2.503251 7 H 3.393306 3.804072 1.102258 2.169604 4.309755 8 H 2.181703 1.101584 3.800621 3.403232 2.525960 9 C 2.891058 2.526444 1.489062 2.501187 3.985614 10 H 3.851828 3.321026 2.153940 3.405845 4.950114 11 H 3.450402 3.246387 2.121940 2.975224 4.475620 12 C 2.499659 1.489635 2.512976 2.897736 3.476446 13 H 3.384471 2.150251 3.264682 3.822228 4.302695 14 H 3.008068 2.114331 3.279291 3.512122 3.843085 15 C 4.174016 3.701217 2.873539 3.826701 5.091675 16 C 3.006161 2.923599 2.141549 2.645486 3.810590 17 C 2.608853 2.203675 2.910873 2.943439 3.225799 18 C 3.733914 2.810514 3.834270 4.178245 4.399695 19 O 4.521836 3.666035 3.820490 4.590377 5.366892 20 H 3.392920 3.701593 2.395279 2.719976 4.049934 21 H 2.544384 2.456192 3.534970 3.127072 2.776401 22 O 5.141899 4.725557 3.379039 4.566936 6.116337 23 O 4.449356 3.341896 4.912946 5.146913 4.972822 6 7 8 9 10 6 H 0.000000 7 H 2.524454 0.000000 8 H 4.315238 4.882050 0.000000 9 C 3.480713 2.208848 3.506725 0.000000 10 H 4.326559 2.487177 4.186806 1.124377 0.000000 11 H 3.812202 2.608275 4.197258 1.125850 1.798044 12 C 3.992495 3.502697 2.194744 1.523525 2.180905 13 H 4.918654 4.139648 2.473462 2.181563 2.293435 14 H 4.543392 4.237894 2.568106 2.173427 2.884614 15 C 4.583671 3.057005 4.351664 2.907247 2.381131 16 C 3.303743 2.531901 3.666387 2.784054 2.841279 17 C 3.713027 3.649306 2.592412 3.234957 3.487570 18 C 5.072496 4.544775 2.868161 3.619726 3.541236 19 O 5.477534 4.266672 3.983673 3.470577 2.963506 20 H 3.012477 2.422681 4.488332 3.461036 3.565767 21 H 3.698718 4.293547 2.602162 4.053603 4.474644 22 O 5.241483 3.208285 5.448298 3.322594 2.483031 23 O 6.067028 5.699695 2.987915 4.508427 4.444230 11 12 13 14 15 11 H 0.000000 12 C 2.176478 0.000000 13 H 2.928822 1.125131 0.000000 14 H 2.273439 1.126277 1.802671 0.000000 15 C 3.949548 3.347501 3.087417 4.429319 0.000000 16 C 3.843045 3.121204 3.273769 4.222435 1.491064 17 C 4.312639 2.863838 2.896946 3.915858 2.324838 18 C 4.705628 2.996499 2.454806 3.992625 2.278727 19 O 4.529222 3.323999 2.649622 4.342843 1.409020 20 H 4.390065 4.026196 4.317817 5.075565 2.238119 21 H 5.052871 3.546724 3.711411 4.473064 3.355621 22 O 4.166515 4.104096 3.829387 5.083595 1.230269 23 O 5.516370 3.565523 2.828503 4.355636 3.409472 16 17 18 19 20 16 C 0.000000 17 C 1.407412 0.000000 18 C 2.330971 1.483955 0.000000 19 O 2.362258 2.354827 1.409578 0.000000 20 H 1.093989 2.227056 3.322771 3.311726 0.000000 21 H 2.228360 1.091352 2.258545 3.351427 2.682416 22 O 2.513352 3.541960 3.414789 2.243088 2.944582 23 O 3.544220 2.504960 1.224992 2.237031 4.514544 21 22 23 21 H 0.000000 22 O 4.558234 0.000000 23 O 2.951100 4.448106 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221469 -0.957826 -0.536501 2 6 0 -1.238604 -1.390480 0.348256 3 6 0 -1.507233 1.277367 -0.063669 4 6 0 -2.361516 0.413310 -0.757726 5 1 0 -2.762418 -1.681976 -1.163355 6 1 0 -3.024788 0.776336 -1.555950 7 1 0 -1.466493 2.344409 -0.337043 8 1 0 -0.949157 -2.451058 0.418123 9 6 0 -1.066579 0.936410 1.317229 10 1 0 -0.119920 1.487683 1.570524 11 1 0 -1.849981 1.318202 2.030008 12 6 0 -0.870438 -0.559585 1.528545 13 1 0 0.193904 -0.769677 1.826804 14 1 0 -1.514483 -0.901863 2.386770 15 6 0 1.356983 1.174422 -0.270783 16 6 0 0.247872 0.654031 -1.120687 17 6 0 0.324403 -0.750279 -1.067136 18 6 0 1.496920 -1.099588 -0.227309 19 8 0 2.113032 0.088839 0.214230 20 1 0 -0.079116 1.237736 -1.986238 21 1 0 -0.074246 -1.439132 -1.813868 22 8 0 1.711502 2.292724 0.099727 23 8 0 2.011049 -2.144983 0.151408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199365 0.8821661 0.6751749 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 470.5457659187 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) = -0.488713807039E-01 A.U. after 16 cycles Convg = 0.1958D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002788661 0.001050978 -0.000225370 2 6 0.002936736 -0.001314145 -0.001410331 3 6 -0.000843183 0.003703332 0.002358321 4 6 0.000915155 -0.004894734 -0.001243027 5 1 0.000113258 0.000084905 0.000429162 6 1 0.001422397 -0.000721267 -0.000497138 7 1 -0.000142804 -0.000948114 0.000142248 8 1 -0.000720228 0.001656189 0.000933487 9 6 -0.001743341 0.001008956 -0.000636159 10 1 -0.000523912 -0.000602553 0.000394235 11 1 -0.000558145 0.000461707 -0.000000983 12 6 -0.000173919 -0.000711928 0.000421320 13 1 0.000069919 -0.000072103 0.000515951 14 1 0.000411626 -0.000417093 0.000055412 15 6 0.012569288 -0.013609812 0.002411230 16 6 0.005906981 0.002021210 0.000260024 17 6 -0.003581845 -0.000354295 -0.000524853 18 6 -0.005218744 0.001260355 -0.007641281 19 8 0.000576687 -0.002561400 0.001222521 20 1 -0.000938518 -0.000418554 0.001461830 21 1 0.000309180 0.000692966 -0.001955411 22 8 -0.013179796 0.015376692 -0.004337888 23 8 0.005181869 -0.000691292 0.007866701 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376692 RMS 0.004002651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020567399 RMS 0.001935748 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 33 36 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12950 0.00129 0.00400 0.00721 0.00767 Eigenvalues --- 0.01105 0.01263 0.01386 0.01831 0.02041 Eigenvalues --- 0.02616 0.02742 0.03008 0.03217 0.03265 Eigenvalues --- 0.03403 0.03705 0.03764 0.03812 0.03982 Eigenvalues --- 0.04089 0.04272 0.04402 0.04681 0.05658 Eigenvalues --- 0.06295 0.06501 0.07006 0.07385 0.08467 Eigenvalues --- 0.08641 0.10057 0.10388 0.10776 0.11325 Eigenvalues --- 0.12222 0.13020 0.13259 0.15715 0.23343 Eigenvalues --- 0.28043 0.29521 0.30753 0.31507 0.31776 Eigenvalues --- 0.32097 0.32248 0.32383 0.32676 0.33247 Eigenvalues --- 0.34690 0.36747 0.37390 0.38062 0.38943 Eigenvalues --- 0.41418 0.45066 0.48530 0.49820 0.56593 Eigenvalues --- 0.66444 1.00788 1.04131 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58233 -0.55317 -0.22388 0.18915 0.16349 R1 D75 D77 D83 D84 1 0.13889 0.12388 -0.12285 -0.11577 -0.10719 RFO step: Lambda0=2.291700534D-05 Lambda=-2.36299634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05338206 RMS(Int)= 0.00128009 Iteration 2 RMS(Cart)= 0.00166401 RMS(Int)= 0.00036901 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00036900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62937 0.00041 0.00000 0.00428 0.00450 2.63387 R2 2.63789 0.00162 0.00000 -0.00040 0.00003 2.63792 R3 2.07867 0.00010 0.00000 -0.00034 -0.00034 2.07833 R4 2.08169 0.00038 0.00000 0.00121 0.00121 2.08290 R5 2.81500 0.00018 0.00000 0.00261 0.00248 2.81748 R6 4.16434 0.00004 0.00000 -0.04795 -0.04796 4.11638 R7 2.64434 -0.00446 0.00000 -0.00914 -0.00895 2.63539 R8 2.08297 0.00016 0.00000 -0.00037 -0.00037 2.08260 R9 2.81392 0.00031 0.00000 0.00042 0.00031 2.81423 R10 4.04694 0.00222 0.00000 0.03873 0.03866 4.08560 R11 2.07773 -0.00052 0.00000 -0.00007 -0.00007 2.07766 R12 2.12476 -0.00033 0.00000 -0.00185 -0.00185 2.12291 R13 2.12755 -0.00012 0.00000 0.00094 0.00094 2.12849 R14 2.87905 -0.00142 0.00000 -0.00258 -0.00288 2.87616 R15 2.12619 -0.00045 0.00000 -0.00210 -0.00210 2.12409 R16 2.12835 -0.00011 0.00000 -0.00027 -0.00027 2.12809 R17 2.81770 0.00009 0.00000 -0.00151 -0.00154 2.81616 R18 2.66266 -0.00123 0.00000 0.00082 0.00083 2.66349 R19 2.32487 -0.02057 0.00000 -0.02002 -0.02002 2.30485 R20 2.65962 0.00285 0.00000 0.00208 0.00193 2.66155 R21 2.06734 0.00035 0.00000 -0.00170 -0.00170 2.06564 R22 2.80427 -0.00003 0.00000 0.00596 0.00598 2.81025 R23 2.06236 0.00020 0.00000 0.00200 0.00200 2.06436 R24 2.66372 0.00097 0.00000 0.00015 0.00019 2.66390 R25 2.31490 -0.00943 0.00000 -0.00918 -0.00918 2.30572 A1 2.06812 -0.00135 0.00000 -0.00395 -0.00423 2.06389 A2 2.10023 0.00111 0.00000 0.00550 0.00564 2.10588 A3 2.10249 0.00023 0.00000 -0.00208 -0.00199 2.10050 A4 2.12387 -0.00040 0.00000 -0.01059 -0.01062 2.11326 A5 2.10014 -0.00058 0.00000 -0.01328 -0.01342 2.08672 A6 1.57307 0.00005 0.00000 0.03164 0.03124 1.60431 A7 2.00626 0.00078 0.00000 0.01236 0.01195 2.01821 A8 1.70527 -0.00045 0.00000 -0.00320 -0.00257 1.70270 A9 1.74321 0.00095 0.00000 0.00276 0.00273 1.74594 A10 2.09129 0.00048 0.00000 0.00916 0.00930 2.10059 A11 2.09352 -0.00102 0.00000 -0.01172 -0.01157 2.08195 A12 1.64666 0.00005 0.00000 -0.01147 -0.01190 1.63476 A13 2.02720 0.00021 0.00000 0.00007 -0.00019 2.02701 A14 1.70022 0.00004 0.00000 -0.00348 -0.00289 1.69733 A15 1.71990 0.00074 0.00000 0.02167 0.02150 1.74139 A16 2.05632 0.00166 0.00000 0.00558 0.00526 2.06158 A17 2.09427 0.00067 0.00000 0.00697 0.00704 2.10131 A18 2.12292 -0.00235 0.00000 -0.01446 -0.01433 2.10859 A19 1.92389 0.00000 0.00000 0.00367 0.00377 1.92766 A20 1.87921 -0.00019 0.00000 -0.00734 -0.00737 1.87185 A21 1.97312 0.00078 0.00000 0.00491 0.00474 1.97786 A22 1.85143 0.00009 0.00000 0.00299 0.00298 1.85441 A23 1.91962 -0.00036 0.00000 0.00311 0.00284 1.92247 A24 1.91214 -0.00036 0.00000 -0.00781 -0.00748 1.90466 A25 1.98886 -0.00013 0.00000 -0.00323 -0.00333 1.98553 A26 1.91738 0.00034 0.00000 0.00449 0.00446 1.92184 A27 1.86807 0.00026 0.00000 0.00422 0.00430 1.87238 A28 1.91974 -0.00021 0.00000 0.00015 0.00000 1.91975 A29 1.90761 -0.00023 0.00000 -0.00391 -0.00369 1.90392 A30 1.85688 -0.00002 0.00000 -0.00162 -0.00165 1.85523 A31 1.90333 0.00092 0.00000 0.00075 0.00038 1.90371 A32 2.35076 0.00052 0.00000 0.00270 0.00269 2.35345 A33 2.02867 -0.00143 0.00000 -0.00264 -0.00265 2.02603 A34 1.79947 0.00104 0.00000 -0.03130 -0.03071 1.76877 A35 1.89253 -0.00103 0.00000 -0.01206 -0.01357 1.87896 A36 1.56105 0.00015 0.00000 -0.00430 -0.00344 1.55761 A37 1.86095 -0.00073 0.00000 0.00338 0.00331 1.86426 A38 2.07955 0.00023 0.00000 0.01387 0.01330 2.09285 A39 2.18798 0.00049 0.00000 0.00982 0.00932 2.19730 A40 1.85016 0.00026 0.00000 0.02266 0.02121 1.87137 A41 1.69969 0.00040 0.00000 0.01990 0.02060 1.72029 A42 1.56781 -0.00017 0.00000 -0.00017 0.00040 1.56822 A43 1.87483 -0.00037 0.00000 -0.00362 -0.00371 1.87112 A44 2.19433 0.00044 0.00000 0.00234 0.00179 2.19612 A45 2.12618 -0.00027 0.00000 -0.01740 -0.01766 2.10852 A46 1.90093 0.00014 0.00000 0.00125 0.00109 1.90202 A47 2.35670 0.00002 0.00000 -0.00283 -0.00275 2.35394 A48 2.02552 -0.00015 0.00000 0.00162 0.00170 2.02721 A49 1.88307 0.00007 0.00000 0.00073 0.00046 1.88352 D1 -2.93213 -0.00002 0.00000 -0.00862 -0.00811 -2.94025 D2 0.57056 0.00050 0.00000 0.02682 0.02679 0.59735 D3 -1.20170 -0.00056 0.00000 0.00632 0.00699 -1.19470 D4 0.04204 -0.00006 0.00000 -0.01236 -0.01215 0.02988 D5 -2.73846 0.00047 0.00000 0.02308 0.02275 -2.71571 D6 1.77248 -0.00060 0.00000 0.00258 0.00295 1.77543 D7 -0.00924 0.00014 0.00000 0.00193 0.00196 -0.00728 D8 2.98578 -0.00023 0.00000 -0.01366 -0.01398 2.97180 D9 -2.98318 0.00009 0.00000 0.00492 0.00523 -2.97796 D10 0.01183 -0.00028 0.00000 -0.01066 -0.01071 0.00112 D11 -0.50726 -0.00044 0.00000 -0.03819 -0.03824 -0.54550 D12 -2.67030 -0.00034 0.00000 -0.03950 -0.03926 -2.70956 D13 1.60374 -0.00063 0.00000 -0.04216 -0.04195 1.56179 D14 2.97230 0.00026 0.00000 -0.00088 -0.00104 2.97126 D15 0.80926 0.00037 0.00000 -0.00220 -0.00207 0.80719 D16 -1.19988 0.00008 0.00000 -0.00486 -0.00475 -1.20464 D17 1.16828 0.00005 0.00000 -0.00225 -0.00305 1.16523 D18 -0.99476 0.00016 0.00000 -0.00357 -0.00407 -0.99883 D19 -3.00390 -0.00013 0.00000 -0.00622 -0.00676 -3.01066 D20 1.17173 -0.00027 0.00000 -0.07719 -0.07774 1.09399 D21 3.10141 -0.00046 0.00000 -0.06842 -0.06847 3.03294 D22 -1.05084 -0.00073 0.00000 -0.08449 -0.08459 -1.13544 D23 -2.98158 -0.00071 0.00000 -0.08310 -0.08350 -3.06508 D24 -1.05190 -0.00090 0.00000 -0.07433 -0.07423 -1.12613 D25 1.07903 -0.00117 0.00000 -0.09041 -0.09035 0.98867 D26 -0.93770 0.00021 0.00000 -0.07039 -0.07105 -1.00875 D27 0.99198 0.00002 0.00000 -0.06162 -0.06179 0.93020 D28 3.12291 -0.00025 0.00000 -0.07769 -0.07791 3.04500 D29 2.95781 0.00043 0.00000 -0.00874 -0.00895 2.94886 D30 -0.03465 0.00052 0.00000 0.00518 0.00515 -0.02951 D31 -0.59520 -0.00043 0.00000 -0.01558 -0.01572 -0.61092 D32 2.69552 -0.00033 0.00000 -0.00167 -0.00162 2.69389 D33 1.19304 0.00026 0.00000 0.00045 -0.00008 1.19296 D34 -1.79943 0.00035 0.00000 0.01437 0.01401 -1.78541 D35 2.76436 0.00065 0.00000 0.01241 0.01220 2.77656 D36 -1.50663 0.00065 0.00000 0.01380 0.01360 -1.49304 D37 0.60796 0.00055 0.00000 0.00201 0.00211 0.61008 D38 -0.77408 -0.00010 0.00000 0.00802 0.00803 -0.76605 D39 1.23811 -0.00010 0.00000 0.00941 0.00942 1.24753 D40 -2.93048 -0.00019 0.00000 -0.00237 -0.00206 -2.93254 D41 1.01766 0.00040 0.00000 0.01569 0.01627 1.03393 D42 3.02984 0.00040 0.00000 0.01708 0.01767 3.04751 D43 -1.13874 0.00031 0.00000 0.00530 0.00618 -1.13256 D44 -2.86841 0.00055 0.00000 -0.05913 -0.05891 -2.92731 D45 -0.90000 -0.00020 0.00000 -0.07443 -0.07377 -0.97377 D46 1.32285 0.00014 0.00000 -0.06851 -0.06830 1.25454 D47 1.30549 0.00004 0.00000 -0.06566 -0.06565 1.23984 D48 -3.00929 -0.00071 0.00000 -0.08096 -0.08051 -3.08980 D49 -0.78644 -0.00037 0.00000 -0.07503 -0.07505 -0.86148 D50 -0.75343 -0.00035 0.00000 -0.06982 -0.06971 -0.82314 D51 1.21497 -0.00110 0.00000 -0.08512 -0.08458 1.13040 D52 -2.84536 -0.00076 0.00000 -0.07920 -0.07911 -2.92447 D53 -0.06429 -0.00012 0.00000 0.02227 0.02241 -0.04188 D54 2.09747 0.00007 0.00000 0.02593 0.02584 2.12331 D55 -2.15311 -0.00020 0.00000 0.02179 0.02171 -2.13139 D56 -2.22304 -0.00041 0.00000 0.01160 0.01185 -2.21119 D57 -0.06128 -0.00022 0.00000 0.01526 0.01528 -0.04600 D58 1.97133 -0.00050 0.00000 0.01112 0.01115 1.98248 D59 2.03156 -0.00010 0.00000 0.01073 0.01096 2.04252 D60 -2.08986 0.00008 0.00000 0.01439 0.01439 -2.07547 D61 -0.05725 -0.00019 0.00000 0.01025 0.01026 -0.04699 D62 2.04467 -0.00140 0.00000 -0.06269 -0.06361 1.98106 D63 0.05326 -0.00042 0.00000 -0.03708 -0.03689 0.01637 D64 -2.54909 -0.00054 0.00000 -0.08206 -0.08218 -2.63128 D65 -1.06336 -0.00169 0.00000 -0.09528 -0.09606 -1.15942 D66 -3.05477 -0.00071 0.00000 -0.06967 -0.06934 -3.12411 D67 0.62606 -0.00083 0.00000 -0.11465 -0.11464 0.51143 D68 -0.05369 0.00045 0.00000 0.04259 0.04224 -0.01145 D69 3.06130 0.00072 0.00000 0.06852 0.06797 3.12926 D70 -0.15529 0.00023 0.00000 0.08598 0.08610 -0.06918 D71 -1.95832 -0.00017 0.00000 0.05636 0.05612 -1.90220 D72 1.61942 0.00041 0.00000 0.10478 0.10447 1.72389 D73 1.77190 0.00062 0.00000 0.04644 0.04681 1.81871 D74 -0.03113 0.00022 0.00000 0.01682 0.01682 -0.01431 D75 -2.73657 0.00080 0.00000 0.06524 0.06517 -2.67140 D76 -1.95194 0.00062 0.00000 0.09644 0.09701 -1.85493 D77 2.52821 0.00021 0.00000 0.06682 0.06703 2.59524 D78 -0.17723 0.00079 0.00000 0.11524 0.11538 -0.06185 D79 -1.90993 -0.00025 0.00000 -0.02239 -0.02140 -1.93132 D80 1.22169 0.00001 0.00000 -0.01623 -0.01549 1.20620 D81 -0.00062 0.00009 0.00000 0.00864 0.00845 0.00783 D82 3.13100 0.00036 0.00000 0.01480 0.01436 -3.13783 D83 2.72550 -0.00025 0.00000 -0.03168 -0.03132 2.69417 D84 -0.42607 0.00002 0.00000 -0.02552 -0.02541 -0.45149 D85 0.03418 -0.00036 0.00000 -0.03202 -0.03168 0.00250 D86 -3.09956 -0.00057 0.00000 -0.03684 -0.03632 -3.13588 Item Value Threshold Converged? Maximum Force 0.020567 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 0.259120 0.001800 NO RMS Displacement 0.053325 0.001200 NO Predicted change in Energy=-1.440465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576436 2.194972 2.357095 2 6 0 -2.691888 1.623937 1.090909 3 6 0 -0.719921 0.730037 2.725705 4 6 0 -1.559276 1.738949 3.197360 5 1 0 -3.160037 3.087855 2.624946 6 1 0 -1.333162 2.267382 4.134605 7 1 0 0.198964 0.467970 3.274806 8 1 0 -3.346493 2.068636 0.323682 9 6 0 -1.279474 -0.328473 1.840128 10 1 0 -0.459413 -0.822070 1.252012 11 1 0 -1.713636 -1.126198 2.506310 12 6 0 -2.363503 0.181974 0.901613 13 1 0 -2.069413 -0.010546 -0.166032 14 1 0 -3.309498 -0.402626 1.079139 15 6 0 0.933527 1.001035 0.411583 16 6 0 0.203045 2.001259 1.240307 17 6 0 -0.822965 2.528493 0.432217 18 6 0 -0.716183 1.872500 -0.898118 19 8 0 0.356521 0.958226 -0.873642 20 1 0 0.725551 2.532153 2.040299 21 1 0 -1.270601 3.519880 0.532884 22 8 0 1.875690 0.250173 0.601694 23 8 0 -1.331025 1.952123 -1.949000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393785 0.000000 3 C 2.393440 2.712982 0.000000 4 C 1.395929 2.394405 1.394589 0.000000 5 H 1.099807 2.171518 3.394647 2.170171 0.000000 6 H 2.170372 3.394737 2.173590 1.099453 2.507931 7 H 3.395228 3.802985 1.102062 2.170897 4.309177 8 H 2.178007 1.102225 3.802689 3.400127 2.523765 9 C 2.883944 2.523518 1.489224 2.488895 3.977908 10 H 3.847796 3.315547 2.156077 3.398955 4.946295 11 H 3.434655 3.244007 2.116888 2.951346 4.456949 12 C 2.493176 1.490948 2.515760 2.888149 3.471092 13 H 3.389329 2.153813 3.275933 3.825360 4.310349 14 H 2.986313 2.118617 3.271088 3.483746 3.820381 15 C 4.186925 3.740739 2.857007 3.810398 5.100104 16 C 3.001708 2.923240 2.162008 2.646627 3.795818 17 C 2.625081 2.178295 2.916358 2.968425 3.253129 18 C 3.763102 2.814502 3.799649 4.183490 4.456623 19 O 4.535354 3.687198 3.763787 4.566494 5.398298 20 H 3.334241 3.661296 2.409729 2.681118 3.968427 21 H 2.605443 2.434348 3.590952 3.217838 2.851901 22 O 5.165763 4.794719 3.388051 4.555538 6.124095 23 O 4.489150 3.346744 4.870298 5.155828 5.055309 6 7 8 9 10 6 H 0.000000 7 H 2.514865 0.000000 8 H 4.314641 4.882779 0.000000 9 C 3.464963 2.208711 3.509744 0.000000 10 H 4.314799 2.487842 4.189655 1.123396 0.000000 11 H 3.783185 2.605763 4.199648 1.126348 1.799676 12 C 3.982808 3.504294 2.204487 1.522000 2.180928 13 H 4.922042 4.148961 2.488725 2.179394 2.293800 14 H 4.513393 4.229445 2.584419 2.169240 2.885967 15 C 4.538987 3.003629 4.412037 2.950544 2.443423 16 C 3.287508 2.547583 3.666600 2.825827 2.900031 17 C 3.746485 3.656556 2.567380 3.217587 3.468502 18 C 5.085754 4.497054 2.906853 3.558029 3.456834 19 O 5.445315 4.180286 4.047086 3.420033 2.890261 20 H 2.948647 2.462144 4.443327 3.499053 3.643673 21 H 3.813798 4.357971 2.541496 4.064331 4.475232 22 O 5.181440 3.162969 5.536722 3.438548 2.650534 23 O 6.091768 5.641961 3.039863 4.422811 4.324619 11 12 13 14 15 11 H 0.000000 12 C 2.169953 0.000000 13 H 2.917648 1.124019 0.000000 14 H 2.259900 1.126135 1.800553 0.000000 15 C 3.990047 3.432405 3.220961 4.518757 0.000000 16 C 3.880389 3.164124 3.345029 4.259413 1.490247 17 C 4.295570 2.846004 2.891064 3.897796 2.327835 18 C 4.645130 2.968261 2.431675 3.976309 2.279543 19 O 4.478220 3.339555 2.706361 4.370924 1.409458 20 H 4.421576 4.045022 4.375504 5.081179 2.245059 21 H 5.067222 3.531574 3.686529 4.454386 3.349250 22 O 4.290131 4.250337 4.027557 5.247884 1.219675 23 O 5.428833 3.510759 2.752500 4.316112 3.406628 16 17 18 19 20 16 C 0.000000 17 C 1.408432 0.000000 18 C 2.331185 1.487118 0.000000 19 O 2.362256 2.358430 1.409678 0.000000 20 H 1.093091 2.232452 3.338867 3.332338 0.000000 21 H 2.231208 1.092411 2.251446 3.344834 2.689335 22 O 2.504371 3.535846 3.405759 2.232897 2.932548 23 O 3.539416 2.502103 1.220132 2.234287 4.525532 21 22 23 21 H 0.000000 22 O 4.538157 0.000000 23 O 2.936198 4.436857 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273686 -0.809288 -0.619105 2 6 0 -1.311741 -1.375138 0.215827 3 6 0 -1.431114 1.329898 0.046114 4 6 0 -2.332985 0.582373 -0.710665 5 1 0 -2.856947 -1.436916 -1.308644 6 1 0 -2.963816 1.063414 -1.471880 7 1 0 -1.319480 2.412118 -0.129605 8 1 0 -1.095161 -2.455409 0.184062 9 6 0 -1.027790 0.838875 1.392968 10 1 0 -0.055865 1.306943 1.706485 11 1 0 -1.802689 1.200396 2.126107 12 6 0 -0.930608 -0.677679 1.477260 13 1 0 0.106635 -0.979653 1.787677 14 1 0 -1.622392 -1.046644 2.285640 15 6 0 1.405496 1.154025 -0.245785 16 6 0 0.281719 0.688216 -1.106590 17 6 0 0.308239 -0.719795 -1.084619 18 6 0 1.455924 -1.124906 -0.230086 19 8 0 2.095804 0.032823 0.257159 20 1 0 -0.062561 1.309857 -1.937180 21 1 0 -0.062110 -1.378720 -1.873302 22 8 0 1.830820 2.244221 0.097988 23 8 0 1.932584 -2.191403 0.122194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210561 0.8784553 0.6738128 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 470.3769710470 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) = -0.502177035173E-01 A.U. after 16 cycles Convg = 0.2169D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001093355 0.001233005 -0.000102571 2 6 0.001358648 -0.001616257 -0.000108127 3 6 0.000621044 -0.000271643 -0.000022232 4 6 0.000103494 0.000218592 0.000682459 5 1 0.000024486 -0.000028474 0.000046936 6 1 0.000147398 0.000143796 -0.000105859 7 1 -0.000033626 -0.000437842 0.000007677 8 1 -0.000039493 0.000441858 0.000585094 9 6 -0.000254296 0.000020506 -0.000220265 10 1 0.000294395 0.000291631 -0.000244405 11 1 0.000019970 -0.000052072 -0.000016018 12 6 -0.000378284 0.000288031 -0.000677760 13 1 0.000103031 0.000079694 -0.000100343 14 1 -0.000015679 0.000019650 -0.000037129 15 6 -0.001376524 0.000994779 0.000189641 16 6 0.001856295 -0.000455687 0.000653720 17 6 -0.001974231 0.000519841 -0.000704480 18 6 0.000168503 -0.000291440 0.000820889 19 8 -0.000545038 -0.000566797 0.000237706 20 1 -0.000406033 -0.000107171 0.000395188 21 1 0.000092941 0.000117248 -0.000660661 22 8 0.001559684 -0.000751062 0.000200282 23 8 -0.000233329 0.000209813 -0.000819744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974231 RMS 0.000634269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001698400 RMS 0.000297802 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 22 23 29 33 34 36 37 38 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12946 0.00118 0.00399 0.00752 0.00940 Eigenvalues --- 0.01105 0.01260 0.01378 0.01834 0.02044 Eigenvalues --- 0.02618 0.02746 0.03014 0.03220 0.03244 Eigenvalues --- 0.03413 0.03707 0.03773 0.03817 0.03984 Eigenvalues --- 0.04130 0.04296 0.04403 0.04729 0.05649 Eigenvalues --- 0.06350 0.06510 0.07006 0.07385 0.08474 Eigenvalues --- 0.08708 0.10109 0.10419 0.10777 0.11355 Eigenvalues --- 0.12272 0.13029 0.13298 0.15748 0.23399 Eigenvalues --- 0.28073 0.29540 0.30782 0.31532 0.31782 Eigenvalues --- 0.32102 0.32250 0.32384 0.32690 0.33259 Eigenvalues --- 0.34700 0.36759 0.37395 0.38069 0.38967 Eigenvalues --- 0.41472 0.45181 0.48559 0.49904 0.56761 Eigenvalues --- 0.66465 1.00949 1.04637 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58889 -0.54689 -0.22322 0.18876 0.16236 R1 D77 D75 D83 D64 1 0.14057 -0.12293 0.12259 -0.11311 0.10726 RFO step: Lambda0=4.035624393D-06 Lambda=-4.53458028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05016359 RMS(Int)= 0.00091797 Iteration 2 RMS(Cart)= 0.00120258 RMS(Int)= 0.00025848 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 0.00066 0.00000 0.00215 0.00223 2.63610 R2 2.63792 0.00092 0.00000 0.00359 0.00373 2.64166 R3 2.07833 -0.00002 0.00000 -0.00058 -0.00058 2.07775 R4 2.08290 -0.00021 0.00000 -0.00017 -0.00017 2.08273 R5 2.81748 -0.00037 0.00000 -0.00378 -0.00374 2.81374 R6 4.11638 -0.00065 0.00000 -0.01089 -0.01094 4.10544 R7 2.63539 0.00086 0.00000 0.00141 0.00146 2.63686 R8 2.08260 0.00008 0.00000 0.00021 0.00021 2.08280 R9 2.81423 0.00022 0.00000 0.00087 0.00086 2.81509 R10 4.08560 -0.00051 0.00000 0.00849 0.00844 4.09404 R11 2.07766 0.00001 0.00000 0.00007 0.00007 2.07773 R12 2.12291 0.00021 0.00000 0.00163 0.00163 2.12455 R13 2.12849 0.00002 0.00000 -0.00053 -0.00053 2.12796 R14 2.87616 0.00013 0.00000 -0.00070 -0.00066 2.87550 R15 2.12409 0.00011 0.00000 -0.00023 -0.00023 2.12386 R16 2.12809 0.00000 0.00000 0.00031 0.00031 2.12840 R17 2.81616 -0.00038 0.00000 -0.00503 -0.00502 2.81114 R18 2.66349 0.00028 0.00000 0.00009 0.00008 2.66357 R19 2.30485 0.00170 0.00000 0.00373 0.00373 2.30858 R20 2.66155 0.00147 0.00000 0.00365 0.00348 2.66503 R21 2.06564 0.00004 0.00000 -0.00105 -0.00105 2.06459 R22 2.81025 -0.00008 0.00000 0.00219 0.00219 2.81244 R23 2.06436 0.00001 0.00000 -0.00011 -0.00011 2.06425 R24 2.66390 0.00024 0.00000 0.00011 0.00010 2.66400 R25 2.30572 0.00084 0.00000 0.00254 0.00254 2.30825 A1 2.06389 -0.00038 0.00000 -0.00405 -0.00420 2.05969 A2 2.10588 0.00024 0.00000 0.00456 0.00464 2.11051 A3 2.10050 0.00015 0.00000 -0.00032 -0.00028 2.10022 A4 2.11326 -0.00046 0.00000 -0.00942 -0.00939 2.10386 A5 2.08672 0.00052 0.00000 0.00124 0.00112 2.08784 A6 1.60431 0.00032 0.00000 0.01637 0.01622 1.62053 A7 2.01821 -0.00003 0.00000 0.00281 0.00284 2.02104 A8 1.70270 -0.00009 0.00000 -0.00403 -0.00360 1.69910 A9 1.74594 -0.00033 0.00000 0.00095 0.00058 1.74652 A10 2.10059 0.00007 0.00000 0.00285 0.00287 2.10345 A11 2.08195 0.00003 0.00000 0.00748 0.00742 2.08937 A12 1.63476 0.00022 0.00000 -0.01467 -0.01488 1.61989 A13 2.02701 -0.00003 0.00000 -0.00667 -0.00663 2.02038 A14 1.69733 0.00010 0.00000 0.00333 0.00373 1.70105 A15 1.74139 -0.00050 0.00000 0.00291 0.00266 1.74405 A16 2.06158 -0.00009 0.00000 -0.00143 -0.00162 2.05996 A17 2.10131 0.00008 0.00000 -0.00108 -0.00103 2.10028 A18 2.10859 0.00001 0.00000 0.00167 0.00175 2.11034 A19 1.92766 -0.00023 0.00000 -0.00486 -0.00471 1.92294 A20 1.87185 0.00001 0.00000 0.00199 0.00215 1.87400 A21 1.97786 0.00022 0.00000 0.00413 0.00361 1.98147 A22 1.85441 0.00013 0.00000 0.00044 0.00036 1.85477 A23 1.92247 0.00004 0.00000 -0.00270 -0.00262 1.91984 A24 1.90466 -0.00016 0.00000 0.00100 0.00122 1.90589 A25 1.98553 -0.00003 0.00000 -0.00516 -0.00564 1.97989 A26 1.92184 -0.00009 0.00000 0.00393 0.00412 1.92595 A27 1.87238 0.00005 0.00000 -0.00095 -0.00084 1.87154 A28 1.91975 0.00012 0.00000 0.00110 0.00113 1.92087 A29 1.90392 -0.00007 0.00000 0.00186 0.00212 1.90604 A30 1.85523 0.00002 0.00000 -0.00055 -0.00063 1.85460 A31 1.90371 -0.00007 0.00000 -0.00057 -0.00067 1.90304 A32 2.35345 -0.00003 0.00000 -0.00143 -0.00139 2.35206 A33 2.02603 0.00010 0.00000 0.00201 0.00205 2.02808 A34 1.76877 -0.00026 0.00000 -0.03843 -0.03785 1.73092 A35 1.87896 -0.00005 0.00000 -0.00148 -0.00272 1.87625 A36 1.55761 0.00011 0.00000 0.00808 0.00863 1.56624 A37 1.86426 -0.00002 0.00000 0.00409 0.00392 1.86818 A38 2.09285 0.00012 0.00000 0.01033 0.01012 2.10297 A39 2.19730 0.00000 0.00000 0.00091 0.00091 2.19821 A40 1.87137 -0.00009 0.00000 0.00287 0.00176 1.87314 A41 1.72029 -0.00019 0.00000 0.01703 0.01750 1.73779 A42 1.56822 0.00024 0.00000 -0.00389 -0.00338 1.56483 A43 1.87112 -0.00011 0.00000 -0.00484 -0.00477 1.86635 A44 2.19612 0.00009 0.00000 0.00398 0.00402 2.20014 A45 2.10852 0.00003 0.00000 -0.00637 -0.00652 2.10200 A46 1.90202 -0.00015 0.00000 0.00157 0.00147 1.90349 A47 2.35394 0.00013 0.00000 0.00055 0.00059 2.35454 A48 2.02721 0.00002 0.00000 -0.00210 -0.00206 2.02516 A49 1.88352 0.00035 0.00000 0.00019 0.00004 1.88357 D1 -2.94025 -0.00009 0.00000 -0.00627 -0.00603 -2.94628 D2 0.59735 -0.00017 0.00000 0.00873 0.00876 0.60611 D3 -1.19470 -0.00006 0.00000 -0.00221 -0.00171 -1.19641 D4 0.02988 0.00000 0.00000 -0.00507 -0.00503 0.02486 D5 -2.71571 -0.00008 0.00000 0.00993 0.00977 -2.70594 D6 1.77543 0.00003 0.00000 -0.00102 -0.00071 1.77472 D7 -0.00728 0.00007 0.00000 0.01053 0.01054 0.00327 D8 2.97180 0.00006 0.00000 0.00486 0.00466 2.97646 D9 -2.97796 -0.00003 0.00000 0.00884 0.00904 -2.96891 D10 0.00112 -0.00004 0.00000 0.00316 0.00316 0.00428 D11 -0.54550 0.00003 0.00000 -0.04382 -0.04386 -0.58936 D12 -2.70956 -0.00003 0.00000 -0.04451 -0.04437 -2.75393 D13 1.56179 -0.00004 0.00000 -0.04536 -0.04529 1.51650 D14 2.97126 0.00006 0.00000 -0.02693 -0.02706 2.94419 D15 0.80719 -0.00001 0.00000 -0.02763 -0.02757 0.77962 D16 -1.20464 -0.00001 0.00000 -0.02847 -0.02849 -1.23313 D17 1.16523 0.00035 0.00000 -0.02364 -0.02408 1.14115 D18 -0.99883 0.00029 0.00000 -0.02433 -0.02459 -1.02342 D19 -3.01066 0.00028 0.00000 -0.02518 -0.02551 -3.03617 D20 1.09399 0.00021 0.00000 -0.06275 -0.06281 1.03118 D21 3.03294 -0.00001 0.00000 -0.06054 -0.06057 2.97237 D22 -1.13544 0.00004 0.00000 -0.06618 -0.06622 -1.20166 D23 -3.06508 -0.00021 0.00000 -0.06991 -0.06992 -3.13501 D24 -1.12613 -0.00043 0.00000 -0.06770 -0.06768 -1.19381 D25 0.98867 -0.00038 0.00000 -0.07334 -0.07333 0.91534 D26 -1.00875 -0.00035 0.00000 -0.06784 -0.06779 -1.07654 D27 0.93020 -0.00057 0.00000 -0.06563 -0.06555 0.86465 D28 3.04500 -0.00052 0.00000 -0.07127 -0.07120 2.97380 D29 2.94886 0.00018 0.00000 -0.00053 -0.00078 2.94808 D30 -0.02951 0.00018 0.00000 0.00544 0.00541 -0.02410 D31 -0.61092 0.00035 0.00000 0.00779 0.00775 -0.60317 D32 2.69389 0.00036 0.00000 0.01376 0.01394 2.70783 D33 1.19296 -0.00009 0.00000 0.00399 0.00342 1.19638 D34 -1.78541 -0.00009 0.00000 0.00996 0.00961 -1.77580 D35 2.77656 -0.00022 0.00000 -0.04571 -0.04591 2.73065 D36 -1.49304 -0.00018 0.00000 -0.04660 -0.04674 -1.53977 D37 0.61008 -0.00024 0.00000 -0.04146 -0.04149 0.56859 D38 -0.76605 -0.00002 0.00000 -0.03568 -0.03574 -0.80180 D39 1.24753 0.00002 0.00000 -0.03657 -0.03657 1.21097 D40 -2.93254 -0.00005 0.00000 -0.03143 -0.03132 -2.96386 D41 1.03393 -0.00019 0.00000 -0.03220 -0.03196 1.00196 D42 3.04751 -0.00015 0.00000 -0.03310 -0.03279 3.01473 D43 -1.13256 -0.00021 0.00000 -0.02795 -0.02754 -1.16010 D44 -2.92731 0.00004 0.00000 -0.05772 -0.05773 -2.98505 D45 -0.97377 -0.00011 0.00000 -0.07000 -0.06991 -1.04368 D46 1.25454 -0.00008 0.00000 -0.06619 -0.06617 1.18838 D47 1.23984 -0.00009 0.00000 -0.05837 -0.05843 1.18141 D48 -3.08980 -0.00024 0.00000 -0.07065 -0.07061 3.12278 D49 -0.86148 -0.00021 0.00000 -0.06684 -0.06687 -0.92835 D50 -0.82314 0.00003 0.00000 -0.05299 -0.05315 -0.87629 D51 1.13040 -0.00012 0.00000 -0.06527 -0.06532 1.06507 D52 -2.92447 -0.00009 0.00000 -0.06146 -0.06158 -2.98605 D53 -0.04188 -0.00001 0.00000 0.05563 0.05558 0.01370 D54 2.12331 -0.00006 0.00000 0.05786 0.05772 2.18103 D55 -2.13139 -0.00001 0.00000 0.05888 0.05882 -2.07257 D56 -2.21119 0.00011 0.00000 0.06106 0.06115 -2.15005 D57 -0.04600 0.00006 0.00000 0.06329 0.06328 0.01728 D58 1.98248 0.00011 0.00000 0.06431 0.06438 2.04686 D59 2.04252 0.00003 0.00000 0.06149 0.06149 2.10401 D60 -2.07547 -0.00002 0.00000 0.06372 0.06363 -2.01184 D61 -0.04699 0.00003 0.00000 0.06474 0.06473 0.01774 D62 1.98106 -0.00031 0.00000 -0.04396 -0.04472 1.93634 D63 0.01637 -0.00014 0.00000 -0.02795 -0.02779 -0.01142 D64 -2.63128 -0.00031 0.00000 -0.05472 -0.05491 -2.68619 D65 -1.15942 -0.00023 0.00000 -0.04956 -0.05017 -1.20959 D66 -3.12411 -0.00006 0.00000 -0.03355 -0.03324 3.12583 D67 0.51143 -0.00023 0.00000 -0.06033 -0.06036 0.45107 D68 -0.01145 0.00019 0.00000 0.02840 0.02810 0.01665 D69 3.12926 0.00013 0.00000 0.03282 0.03241 -3.12152 D70 -0.06918 0.00006 0.00000 0.07676 0.07670 0.00752 D71 -1.90220 0.00036 0.00000 0.05844 0.05828 -1.84392 D72 1.72389 0.00034 0.00000 0.07585 0.07559 1.79948 D73 1.81871 -0.00027 0.00000 0.03443 0.03454 1.85325 D74 -0.01431 0.00003 0.00000 0.01612 0.01612 0.00181 D75 -2.67140 0.00002 0.00000 0.03353 0.03343 -2.63797 D76 -1.85493 -0.00004 0.00000 0.06681 0.06701 -1.78792 D77 2.59524 0.00025 0.00000 0.04850 0.04859 2.64383 D78 -0.06185 0.00024 0.00000 0.06590 0.06590 0.00405 D79 -1.93132 0.00029 0.00000 -0.00771 -0.00685 -1.93818 D80 1.20620 0.00023 0.00000 -0.00180 -0.00110 1.20510 D81 0.00783 0.00008 0.00000 0.00068 0.00053 0.00836 D82 -3.13783 0.00003 0.00000 0.00660 0.00628 -3.13155 D83 2.69417 0.00012 0.00000 -0.01225 -0.01212 2.68206 D84 -0.45149 0.00006 0.00000 -0.00633 -0.00637 -0.45786 D85 0.00250 -0.00017 0.00000 -0.01830 -0.01802 -0.01552 D86 -3.13588 -0.00013 0.00000 -0.02298 -0.02255 3.12475 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.220189 0.001800 NO RMS Displacement 0.050180 0.001200 NO Predicted change in Energy=-2.663449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563747 2.202758 2.378329 2 6 0 -2.697865 1.645421 1.106594 3 6 0 -0.717983 0.711923 2.702142 4 6 0 -1.543294 1.719624 3.202584 5 1 0 -3.130673 3.100293 2.664547 6 1 0 -1.302164 2.230953 4.145596 7 1 0 0.203962 0.427388 3.234910 8 1 0 -3.359121 2.111122 0.357887 9 6 0 -1.284054 -0.321369 1.790539 10 1 0 -0.469056 -0.769981 1.159279 11 1 0 -1.680648 -1.156264 2.433727 12 6 0 -2.403363 0.200350 0.901507 13 1 0 -2.163454 -0.000242 -0.178008 14 1 0 -3.349665 -0.368021 1.125154 15 6 0 0.961485 1.029725 0.463258 16 6 0 0.193920 2.033761 1.247912 17 6 0 -0.833086 2.515641 0.410104 18 6 0 -0.699737 1.805929 -0.891243 19 8 0 0.385340 0.908993 -0.817434 20 1 0 0.672839 2.587431 2.058911 21 1 0 -1.287034 3.508182 0.455136 22 8 0 1.937106 0.328424 0.684086 23 8 0 -1.299337 1.835603 -1.955011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394963 0.000000 3 C 2.394637 2.708713 0.000000 4 C 1.397905 2.394100 1.395364 0.000000 5 H 1.099498 2.175130 3.395114 2.171521 0.000000 6 H 2.171547 3.395049 2.175380 1.099488 2.508526 7 H 3.397923 3.799201 1.102172 2.173435 4.311557 8 H 2.173294 1.102134 3.798539 3.397469 2.520184 9 C 2.890386 2.516924 1.489682 2.495342 3.985181 10 H 3.835491 3.287025 2.153702 3.395175 4.932450 11 H 3.473609 3.262737 2.118702 2.980057 4.502680 12 C 2.493264 1.488967 2.518829 2.888402 3.470873 13 H 3.398280 2.154996 3.300278 3.843298 4.316127 14 H 2.965978 2.116398 3.252526 3.454990 3.800907 15 C 4.179804 3.766139 2.816773 3.775418 5.087109 16 C 2.985152 2.921164 2.166473 2.633882 3.767926 17 C 2.639507 2.172506 2.918918 2.989311 3.271581 18 C 3.784456 2.830129 3.756275 4.180724 4.497607 19 O 4.536942 3.708148 3.693721 4.531809 5.411870 20 H 3.274979 3.627111 2.421912 2.640515 3.885425 21 H 2.651943 2.425844 3.632068 3.288324 2.906351 22 O 5.161518 4.836936 3.356951 4.515690 6.106380 23 O 4.528948 3.371272 4.825941 5.164663 5.127723 6 7 8 9 10 6 H 0.000000 7 H 2.520042 0.000000 8 H 4.311864 4.879322 0.000000 9 C 3.472891 2.204776 3.503628 0.000000 10 H 4.314831 2.488953 4.158782 1.124261 0.000000 11 H 3.814051 2.588745 4.219265 1.126067 1.800385 12 C 3.982474 3.506345 2.204551 1.521650 2.179342 13 H 4.941013 4.175588 2.484887 2.179827 2.291686 14 H 4.479955 4.208564 2.595176 2.170637 2.908720 15 C 4.486275 2.935763 4.455127 2.937614 2.402048 16 C 3.267067 2.555131 3.663636 2.832930 2.882423 17 C 3.775577 3.662758 2.558753 3.187099 3.389557 18 C 5.090512 4.443218 2.953945 3.472575 3.300481 19 O 5.406192 4.084890 4.104568 3.331995 2.730630 20 H 2.895163 2.503718 4.401937 3.516045 3.658617 21 H 3.905258 4.409252 2.500956 4.055708 4.412209 22 O 5.108282 3.085496 5.597718 3.467325 2.687363 23 O 6.113404 5.583749 3.109360 4.322257 4.144544 11 12 13 14 15 11 H 0.000000 12 C 2.170349 0.000000 13 H 2.896662 1.123898 0.000000 14 H 2.262589 1.126300 1.800164 0.000000 15 C 3.955017 3.493154 3.352208 4.580155 0.000000 16 C 3.885412 3.198010 3.424563 4.282596 1.487590 17 C 4.277417 2.840391 2.906101 3.893581 2.330505 18 C 4.559847 2.948589 2.431754 3.976687 2.279655 19 O 4.370771 3.351686 2.780634 4.399395 1.409500 20 H 4.437864 4.062112 4.443469 5.078104 2.248526 21 H 5.082008 3.519544 3.671243 4.441658 3.346438 22 O 4.284121 4.347798 4.203073 5.350657 1.221649 23 O 5.325194 3.471689 2.697177 4.306649 3.407166 16 17 18 19 20 16 C 0.000000 17 C 1.410274 0.000000 18 C 2.329488 1.488280 0.000000 19 O 2.359533 2.360662 1.409729 0.000000 20 H 1.092535 2.234172 3.346359 3.342629 0.000000 21 H 2.235092 1.092353 2.248403 3.342461 2.694620 22 O 2.502953 3.540190 3.408464 2.235979 2.931148 23 O 3.539463 2.504717 1.221475 2.234015 4.535007 21 22 23 21 H 0.000000 22 O 4.534132 0.000000 23 O 2.933680 4.439706 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311482 -0.683816 -0.667245 2 6 0 -1.377616 -1.351275 0.125419 3 6 0 -1.356422 1.357300 0.142689 4 6 0 -2.301956 0.714017 -0.656806 5 1 0 -2.924325 -1.229488 -1.399065 6 1 0 -2.910317 1.278908 -1.377688 7 1 0 -1.188248 2.442405 0.047573 8 1 0 -1.222160 -2.436683 0.013961 9 6 0 -0.953480 0.751198 1.442469 10 1 0 0.065241 1.119803 1.742970 11 1 0 -1.669213 1.128534 2.225649 12 6 0 -0.975382 -0.770281 1.436020 13 1 0 0.026237 -1.171539 1.750503 14 1 0 -1.715644 -1.133468 2.203263 15 6 0 1.426037 1.137187 -0.236365 16 6 0 0.294278 0.706669 -1.100483 17 6 0 0.291329 -0.703593 -1.105399 18 6 0 1.420863 -1.142456 -0.241380 19 8 0 2.074306 -0.005102 0.275118 20 1 0 -0.064690 1.351606 -1.905983 21 1 0 -0.066490 -1.342996 -1.915561 22 8 0 1.888488 2.216348 0.101240 23 8 0 1.878781 -2.223344 0.096250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193477 0.8819225 0.6761274 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 470.6082139574 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) = -0.503940838832E-01 A.U. after 15 cycles Convg = 0.6957D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368240 -0.000600187 0.000430552 2 6 -0.000226162 0.001057905 0.000170736 3 6 -0.000405402 0.000612896 0.000595124 4 6 -0.000845201 0.000036488 -0.001187788 5 1 -0.000038820 -0.000136192 -0.000184356 6 1 0.000160683 -0.000154665 -0.000112105 7 1 0.000046933 0.000054432 0.000187620 8 1 -0.000132657 0.000168641 0.000065164 9 6 0.000241489 -0.000293948 -0.000098105 10 1 -0.000138182 -0.000187394 0.000082089 11 1 -0.000050790 0.000033137 0.000029017 12 6 0.000060265 -0.000308803 -0.000078375 13 1 0.000175198 0.000201398 -0.000072540 14 1 0.000045304 -0.000092009 0.000009347 15 6 0.002093425 -0.000926209 0.000046867 16 6 -0.000331847 0.000047117 0.000580514 17 6 -0.000405695 -0.000727006 -0.000167164 18 6 -0.001013218 -0.000002090 -0.001518261 19 8 0.000247132 -0.000183901 0.000104448 20 1 0.000175203 0.000132479 -0.000087178 21 1 -0.000033337 0.000039548 0.000072354 22 8 -0.001938671 0.001195783 -0.000668050 23 8 0.000946111 0.000032579 0.001800090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093425 RMS 0.000624874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002355453 RMS 0.000298317 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 29 32 34 36 37 38 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12964 0.00173 0.00395 0.00733 0.00915 Eigenvalues --- 0.01082 0.01117 0.01287 0.01831 0.02042 Eigenvalues --- 0.02606 0.02774 0.03017 0.03222 0.03280 Eigenvalues --- 0.03422 0.03698 0.03716 0.03829 0.03957 Eigenvalues --- 0.04048 0.04229 0.04390 0.04707 0.05631 Eigenvalues --- 0.06470 0.06508 0.07019 0.07406 0.08503 Eigenvalues --- 0.08838 0.10106 0.10439 0.10786 0.11402 Eigenvalues --- 0.12303 0.13037 0.13305 0.15757 0.23403 Eigenvalues --- 0.28115 0.29545 0.30796 0.31535 0.31783 Eigenvalues --- 0.32098 0.32250 0.32383 0.32696 0.33262 Eigenvalues --- 0.34706 0.36754 0.37393 0.38071 0.38976 Eigenvalues --- 0.41436 0.45247 0.48582 0.49970 0.56911 Eigenvalues --- 0.66473 1.01047 1.04897 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 0.59043 0.54597 0.22383 -0.18735 -0.16047 R1 D75 D77 D83 D32 1 -0.14182 -0.12103 0.12034 0.10970 0.10634 RFO step: Lambda0=1.086173186D-06 Lambda=-5.44218781D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00773694 RMS(Int)= 0.00003472 Iteration 2 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63610 -0.00046 0.00000 -0.00108 -0.00109 2.63501 R2 2.64166 -0.00105 0.00000 -0.00208 -0.00208 2.63958 R3 2.07775 -0.00014 0.00000 0.00002 0.00002 2.07777 R4 2.08273 0.00011 0.00000 0.00016 0.00016 2.08289 R5 2.81374 0.00036 0.00000 0.00145 0.00144 2.81518 R6 4.10544 -0.00058 0.00000 -0.00340 -0.00340 4.10204 R7 2.63686 -0.00061 0.00000 -0.00184 -0.00184 2.63501 R8 2.08280 0.00012 0.00000 0.00010 0.00010 2.08291 R9 2.81509 0.00025 0.00000 0.00005 0.00006 2.81515 R10 4.09404 0.00010 0.00000 0.00760 0.00759 4.10164 R11 2.07773 -0.00013 0.00000 0.00004 0.00004 2.07777 R12 2.12455 -0.00007 0.00000 -0.00038 -0.00038 2.12416 R13 2.12796 0.00001 0.00000 0.00014 0.00014 2.12810 R14 2.87550 0.00007 0.00000 0.00100 0.00101 2.87651 R15 2.12386 0.00007 0.00000 0.00031 0.00031 2.12417 R16 2.12840 0.00001 0.00000 -0.00029 -0.00029 2.12811 R17 2.81114 0.00032 0.00000 0.00097 0.00097 2.81211 R18 2.66357 -0.00017 0.00000 0.00031 0.00030 2.66387 R19 2.30858 -0.00236 0.00000 -0.00232 -0.00232 2.30626 R20 2.66503 -0.00008 0.00000 -0.00012 -0.00012 2.66491 R21 2.06459 0.00008 0.00000 0.00006 0.00006 2.06466 R22 2.81244 -0.00021 0.00000 -0.00005 -0.00004 2.81240 R23 2.06425 0.00005 0.00000 0.00039 0.00039 2.06464 R24 2.66400 0.00011 0.00000 -0.00018 -0.00019 2.66381 R25 2.30825 -0.00203 0.00000 -0.00209 -0.00209 2.30617 A1 2.05969 0.00022 0.00000 0.00195 0.00194 2.06163 A2 2.11051 -0.00030 0.00000 -0.00325 -0.00325 2.10727 A3 2.10022 0.00009 0.00000 0.00156 0.00156 2.10178 A4 2.10386 0.00008 0.00000 -0.00138 -0.00138 2.10248 A5 2.08784 -0.00015 0.00000 0.00131 0.00128 2.08912 A6 1.62053 -0.00012 0.00000 -0.00188 -0.00187 1.61866 A7 2.02104 0.00010 0.00000 0.00130 0.00132 2.02237 A8 1.69910 0.00000 0.00000 0.00383 0.00383 1.70293 A9 1.74652 0.00005 0.00000 -0.00511 -0.00512 1.74140 A10 2.10345 0.00006 0.00000 -0.00076 -0.00076 2.10270 A11 2.08937 -0.00001 0.00000 -0.00060 -0.00062 2.08876 A12 1.61989 -0.00018 0.00000 -0.00159 -0.00159 1.61830 A13 2.02038 -0.00004 0.00000 0.00183 0.00185 2.02223 A14 1.70105 0.00006 0.00000 0.00169 0.00169 1.70274 A15 1.74405 0.00011 0.00000 -0.00135 -0.00136 1.74269 A16 2.05996 0.00030 0.00000 0.00150 0.00150 2.06146 A17 2.10028 0.00006 0.00000 0.00148 0.00148 2.10176 A18 2.11034 -0.00036 0.00000 -0.00300 -0.00300 2.10734 A19 1.92294 0.00012 0.00000 0.00100 0.00100 1.92395 A20 1.87400 0.00009 0.00000 -0.00103 -0.00102 1.87298 A21 1.98147 -0.00024 0.00000 -0.00015 -0.00018 1.98130 A22 1.85477 -0.00008 0.00000 0.00050 0.00050 1.85527 A23 1.91984 0.00011 0.00000 0.00016 0.00018 1.92002 A24 1.90589 0.00000 0.00000 -0.00049 -0.00048 1.90540 A25 1.97989 -0.00002 0.00000 0.00141 0.00136 1.98125 A26 1.92595 -0.00007 0.00000 -0.00201 -0.00199 1.92396 A27 1.87154 0.00006 0.00000 0.00168 0.00169 1.87322 A28 1.92087 0.00010 0.00000 -0.00083 -0.00081 1.92006 A29 1.90604 -0.00013 0.00000 -0.00064 -0.00063 1.90540 A30 1.85460 0.00006 0.00000 0.00042 0.00041 1.85501 A31 1.90304 0.00002 0.00000 0.00020 0.00020 1.90324 A32 2.35206 0.00032 0.00000 0.00161 0.00161 2.35367 A33 2.02808 -0.00034 0.00000 -0.00180 -0.00180 2.02628 A34 1.73092 0.00028 0.00000 0.00628 0.00628 1.73720 A35 1.87625 -0.00018 0.00000 -0.00114 -0.00115 1.87510 A36 1.56624 0.00009 0.00000 -0.00205 -0.00204 1.56419 A37 1.86818 -0.00010 0.00000 -0.00080 -0.00080 1.86738 A38 2.10297 0.00006 0.00000 -0.00112 -0.00112 2.10184 A39 2.19821 -0.00004 0.00000 0.00067 0.00067 2.19888 A40 1.87314 0.00015 0.00000 0.00205 0.00204 1.87518 A41 1.73779 0.00008 0.00000 0.00108 0.00108 1.73887 A42 1.56483 -0.00017 0.00000 -0.00093 -0.00093 1.56391 A43 1.86635 0.00006 0.00000 0.00081 0.00081 1.86716 A44 2.20014 -0.00013 0.00000 -0.00123 -0.00123 2.19891 A45 2.10200 0.00005 0.00000 -0.00064 -0.00065 2.10136 A46 1.90349 0.00008 0.00000 -0.00023 -0.00022 1.90326 A47 2.35454 -0.00016 0.00000 -0.00097 -0.00097 2.35356 A48 2.02516 0.00008 0.00000 0.00120 0.00120 2.02635 A49 1.88357 -0.00006 0.00000 0.00006 0.00006 1.88362 D1 -2.94628 0.00000 0.00000 -0.00325 -0.00326 -2.94953 D2 0.60611 -0.00010 0.00000 -0.00696 -0.00697 0.59914 D3 -1.19641 -0.00006 0.00000 -0.00012 -0.00012 -1.19653 D4 0.02486 0.00005 0.00000 -0.00136 -0.00137 0.02349 D5 -2.70594 -0.00005 0.00000 -0.00508 -0.00508 -2.71102 D6 1.77472 -0.00001 0.00000 0.00176 0.00176 1.77648 D7 0.00327 -0.00001 0.00000 -0.00269 -0.00269 0.00057 D8 2.97646 -0.00004 0.00000 -0.00307 -0.00307 2.97339 D9 -2.96891 -0.00002 0.00000 -0.00408 -0.00408 -2.97299 D10 0.00428 -0.00006 0.00000 -0.00446 -0.00446 -0.00018 D11 -0.58936 0.00022 0.00000 0.01630 0.01630 -0.57306 D12 -2.75393 0.00016 0.00000 0.01790 0.01790 -2.73603 D13 1.51650 0.00009 0.00000 0.01751 0.01751 1.53402 D14 2.94419 0.00013 0.00000 0.01337 0.01337 2.95757 D15 0.77962 0.00007 0.00000 0.01498 0.01498 0.79460 D16 -1.23313 0.00000 0.00000 0.01459 0.01458 -1.21854 D17 1.14115 0.00007 0.00000 0.01134 0.01134 1.15249 D18 -1.02342 0.00001 0.00000 0.01294 0.01294 -1.01047 D19 -3.03617 -0.00006 0.00000 0.01255 0.01255 -3.02361 D20 1.03118 -0.00028 0.00000 0.00346 0.00347 1.03465 D21 2.97237 -0.00013 0.00000 0.00540 0.00540 2.97778 D22 -1.20166 -0.00011 0.00000 0.00467 0.00467 -1.19699 D23 -3.13501 -0.00021 0.00000 0.00223 0.00224 -3.13277 D24 -1.19381 -0.00007 0.00000 0.00417 0.00418 -1.18963 D25 0.91534 -0.00005 0.00000 0.00344 0.00344 0.91878 D26 -1.07654 -0.00010 0.00000 0.00339 0.00341 -1.07313 D27 0.86465 0.00005 0.00000 0.00534 0.00535 0.87000 D28 2.97380 0.00007 0.00000 0.00460 0.00461 2.97841 D29 2.94808 -0.00002 0.00000 0.00091 0.00092 2.94900 D30 -0.02410 -0.00003 0.00000 0.00084 0.00084 -0.02326 D31 -0.60317 -0.00001 0.00000 0.00266 0.00267 -0.60051 D32 2.70783 -0.00001 0.00000 0.00259 0.00259 2.71043 D33 1.19638 0.00001 0.00000 0.00002 0.00002 1.19640 D34 -1.77580 0.00001 0.00000 -0.00005 -0.00005 -1.77585 D35 2.73065 -0.00006 0.00000 0.00720 0.00719 2.73784 D36 -1.53977 -0.00004 0.00000 0.00774 0.00774 -1.53203 D37 0.56859 -0.00012 0.00000 0.00632 0.00632 0.57490 D38 -0.80180 -0.00002 0.00000 0.00831 0.00831 -0.79349 D39 1.21097 0.00000 0.00000 0.00885 0.00886 1.21982 D40 -2.96386 -0.00008 0.00000 0.00743 0.00743 -2.95643 D41 1.00196 0.00009 0.00000 0.01006 0.01006 1.01202 D42 3.01473 0.00011 0.00000 0.01061 0.01060 3.02533 D43 -1.16010 0.00003 0.00000 0.00919 0.00918 -1.15092 D44 -2.98505 0.00021 0.00000 0.00473 0.00472 -2.98032 D45 -1.04368 0.00016 0.00000 0.00604 0.00603 -1.03765 D46 1.18838 0.00011 0.00000 0.00567 0.00567 1.19405 D47 1.18141 0.00018 0.00000 0.00555 0.00555 1.18696 D48 3.12278 0.00012 0.00000 0.00687 0.00686 3.12963 D49 -0.92835 0.00008 0.00000 0.00650 0.00650 -0.92185 D50 -0.87629 0.00017 0.00000 0.00352 0.00350 -0.87279 D51 1.06507 0.00012 0.00000 0.00483 0.00481 1.06989 D52 -2.98605 0.00007 0.00000 0.00446 0.00445 -2.98160 D53 0.01370 -0.00003 0.00000 -0.01468 -0.01468 -0.00098 D54 2.18103 -0.00006 0.00000 -0.01692 -0.01693 2.16410 D55 -2.07257 -0.00001 0.00000 -0.01726 -0.01726 -2.08983 D56 -2.15005 -0.00010 0.00000 -0.01600 -0.01600 -2.16605 D57 0.01728 -0.00013 0.00000 -0.01825 -0.01825 -0.00097 D58 2.04686 -0.00007 0.00000 -0.01859 -0.01858 2.02828 D59 2.10401 -0.00007 0.00000 -0.01642 -0.01643 2.08759 D60 -2.01184 -0.00010 0.00000 -0.01867 -0.01867 -2.03052 D61 0.01774 -0.00004 0.00000 -0.01901 -0.01901 -0.00126 D62 1.93634 -0.00022 0.00000 0.00404 0.00403 1.94037 D63 -0.01142 -0.00011 0.00000 0.00304 0.00304 -0.00838 D64 -2.68619 0.00008 0.00000 0.00518 0.00518 -2.68102 D65 -1.20959 -0.00010 0.00000 0.00617 0.00617 -1.20342 D66 3.12583 0.00001 0.00000 0.00517 0.00518 3.13101 D67 0.45107 0.00019 0.00000 0.00731 0.00731 0.45838 D68 0.01665 0.00007 0.00000 -0.00288 -0.00289 0.01376 D69 -3.12152 -0.00002 0.00000 -0.00458 -0.00458 -3.12610 D70 0.00752 0.00006 0.00000 -0.00582 -0.00581 0.00170 D71 -1.84392 -0.00011 0.00000 -0.00820 -0.00820 -1.85212 D72 1.79948 -0.00010 0.00000 -0.00598 -0.00598 1.79351 D73 1.85325 0.00026 0.00000 0.00045 0.00045 1.85370 D74 0.00181 0.00009 0.00000 -0.00193 -0.00193 -0.00012 D75 -2.63797 0.00010 0.00000 0.00029 0.00029 -2.63768 D76 -1.78792 0.00010 0.00000 -0.00249 -0.00249 -1.79041 D77 2.64383 -0.00007 0.00000 -0.00488 -0.00488 2.63896 D78 0.00405 -0.00006 0.00000 -0.00265 -0.00265 0.00140 D79 -1.93818 -0.00026 0.00000 -0.00268 -0.00267 -1.94084 D80 1.20510 -0.00014 0.00000 -0.00132 -0.00131 1.20378 D81 0.00836 -0.00005 0.00000 0.00023 0.00023 0.00859 D82 -3.13155 0.00007 0.00000 0.00158 0.00158 -3.12997 D83 2.68206 -0.00012 0.00000 -0.00208 -0.00208 2.67997 D84 -0.45786 0.00000 0.00000 -0.00073 -0.00073 -0.45858 D85 -0.01552 -0.00002 0.00000 0.00168 0.00168 -0.01383 D86 3.12475 -0.00011 0.00000 0.00061 0.00061 3.12536 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.041529 0.001800 NO RMS Displacement 0.007736 0.001200 NO Predicted change in Energy=-2.685185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562989 2.202408 2.377267 2 6 0 -2.698333 1.643989 1.106768 3 6 0 -0.719317 0.711663 2.708150 4 6 0 -1.543616 1.721847 3.202497 5 1 0 -3.132143 3.099542 2.660346 6 1 0 -1.300021 2.235989 4.143367 7 1 0 0.201525 0.429189 3.244025 8 1 0 -3.362787 2.108549 0.360062 9 6 0 -1.285648 -0.323582 1.798877 10 1 0 -0.470024 -0.782030 1.175908 11 1 0 -1.692563 -1.151050 2.445340 12 6 0 -2.396278 0.200039 0.899232 13 1 0 -2.141478 0.007130 -0.178442 14 1 0 -3.342525 -0.373897 1.107610 15 6 0 0.960301 1.028907 0.455658 16 6 0 0.194222 2.030312 1.246080 17 6 0 -0.834883 2.513888 0.411938 18 6 0 -0.703171 1.810638 -0.893052 19 8 0 0.383243 0.914990 -0.825423 20 1 0 0.676750 2.582302 2.056129 21 1 0 -1.288508 3.506577 0.461695 22 8 0 1.933016 0.323990 0.670923 23 8 0 -1.304397 1.846249 -1.954450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394388 0.000000 3 C 2.393936 2.711118 0.000000 4 C 1.396806 2.394059 1.394389 0.000000 5 H 1.099509 2.172656 3.394993 2.171495 0.000000 6 H 2.171480 3.395096 2.172702 1.099507 2.510328 7 H 3.396780 3.801682 1.102227 2.172143 4.311010 8 H 2.172004 1.102218 3.801676 3.396816 2.515267 9 C 2.889076 2.519133 1.489711 2.494088 3.983648 10 H 3.838051 3.294800 2.154305 3.395447 4.935284 11 H 3.465249 3.258157 2.118012 2.974728 4.492900 12 C 2.494366 1.489731 2.519155 2.889285 3.471331 13 H 3.395374 2.154334 3.294134 3.837765 4.313136 14 H 2.976080 2.118218 3.259047 3.466522 3.810516 15 C 4.181298 3.766679 2.827628 3.780858 5.088837 16 C 2.985199 2.921563 2.170492 2.634919 3.769364 17 C 2.635505 2.170705 2.921294 2.986109 3.267373 18 C 3.782511 2.829792 3.765191 4.181836 4.493085 19 O 4.538166 3.709570 3.707171 4.537394 5.411173 20 H 3.277707 3.629450 2.423515 2.642833 3.891051 21 H 2.644726 2.423420 3.630714 3.280600 2.898056 22 O 5.162763 4.835468 3.366816 4.522150 6.108791 23 O 4.524895 3.369721 4.834194 5.163991 5.119349 6 7 8 9 10 6 H 0.000000 7 H 2.515548 0.000000 8 H 4.310991 4.882807 0.000000 9 C 3.471058 2.206082 3.507130 0.000000 10 H 4.313136 2.489003 4.170027 1.124058 0.000000 11 H 3.809122 2.592802 4.214619 1.126143 1.800621 12 C 3.983878 3.507013 2.206186 1.522183 2.179785 13 H 4.934966 4.169061 2.489487 2.179818 2.291461 14 H 4.494346 4.215389 2.592639 2.170513 2.902154 15 C 4.490578 2.951337 4.456888 2.945802 2.417454 16 C 3.266395 2.560358 3.666533 2.834857 2.890573 17 C 3.770562 3.666173 2.560720 3.190302 3.402917 18 C 5.089467 4.454468 2.955098 3.484345 3.325189 19 O 5.409925 4.102369 4.106422 3.347567 2.759214 20 H 2.895535 2.504563 4.406693 3.515871 3.661777 21 H 3.894771 4.408160 2.503487 4.056869 4.424044 22 O 5.115284 3.103221 5.597037 3.471516 2.693119 23 O 6.110260 5.594640 3.108494 4.335433 4.171710 11 12 13 14 15 11 H 0.000000 12 C 2.170508 0.000000 13 H 2.902952 1.124063 0.000000 14 H 2.261827 1.126147 1.800451 0.000000 15 C 3.968467 3.485743 3.326731 4.572440 0.000000 16 C 3.888347 3.190752 3.402649 4.278782 1.488104 17 C 4.278096 2.833604 2.887832 3.887355 2.330186 18 C 4.571144 2.944983 2.414961 3.967497 2.279751 19 O 4.390373 3.348332 2.759893 4.390808 1.409660 20 H 4.438812 4.056735 4.423486 5.078718 2.248320 21 H 5.078543 3.514511 3.658342 4.437823 3.346046 22 O 4.297571 4.337082 4.174125 5.339389 1.220419 23 O 5.337848 3.470693 2.690217 4.296420 3.406688 16 17 18 19 20 16 C 0.000000 17 C 1.410211 0.000000 18 C 2.330120 1.488257 0.000000 19 O 2.360253 2.360375 1.409630 0.000000 20 H 1.092569 2.234520 3.346239 3.342068 0.000000 21 H 2.234526 1.092558 2.248147 3.341818 2.694205 22 O 2.503147 3.538926 3.406704 2.233860 2.932060 23 O 3.538803 2.503193 1.220371 2.233847 4.533371 21 22 23 21 H 0.000000 22 O 4.533305 0.000000 23 O 2.931671 4.437420 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306938 -0.696876 -0.664364 2 6 0 -1.371653 -1.355634 0.132881 3 6 0 -1.369422 1.355482 0.135525 4 6 0 -2.306068 0.699928 -0.662763 5 1 0 -2.915630 -1.252436 -1.392214 6 1 0 -2.913944 1.257890 -1.389455 7 1 0 -1.209945 2.441298 0.033188 8 1 0 -1.214135 -2.441505 0.028207 9 6 0 -0.965776 0.759405 1.439749 10 1 0 0.045205 1.143334 1.746380 11 1 0 -1.692939 1.128618 2.216353 12 6 0 -0.966302 -0.762777 1.438067 13 1 0 0.044699 -1.148123 1.742864 14 1 0 -1.692742 -1.133208 2.214773 15 6 0 1.425054 1.140025 -0.238585 16 6 0 0.292302 0.705095 -1.100074 17 6 0 0.292297 -0.705116 -1.100025 18 6 0 1.425343 -1.139725 -0.238497 19 8 0 2.078429 0.000234 0.272412 20 1 0 -0.066618 1.347056 -1.908015 21 1 0 -0.065487 -1.347149 -1.908398 22 8 0 1.884591 2.218930 0.099370 23 8 0 1.885545 -2.218490 0.098822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200457 0.8808934 0.6754356 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 470.5590699375 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) = -0.504191423565E-01 A.U. after 14 cycles Convg = 0.4183D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028950 -0.000035668 -0.000005247 2 6 0.000028757 -0.000000267 0.000095351 3 6 -0.000102735 0.000007656 0.000092668 4 6 0.000023963 0.000059507 -0.000035990 5 1 0.000044753 -0.000005968 0.000043930 6 1 -0.000044203 0.000031276 -0.000022948 7 1 0.000026200 -0.000006438 -0.000013317 8 1 0.000011015 -0.000010778 -0.000038694 9 6 0.000017668 0.000022504 -0.000131850 10 1 -0.000014485 -0.000012132 0.000015374 11 1 -0.000011187 0.000000275 -0.000014652 12 6 0.000069215 -0.000024273 -0.000014694 13 1 -0.000030222 -0.000020261 0.000014409 14 1 0.000013212 0.000001850 0.000022141 15 6 -0.000188201 0.000130044 -0.000094487 16 6 -0.000166892 0.000030305 -0.000045579 17 6 0.000127343 -0.000059198 0.000061643 18 6 0.000208250 0.000062203 0.000315492 19 8 -0.000046280 -0.000080470 0.000028819 20 1 0.000009447 0.000007630 -0.000018372 21 1 -0.000009255 0.000001294 0.000021704 22 8 0.000228578 -0.000118214 0.000037193 23 8 -0.000165992 0.000019127 -0.000312893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315492 RMS 0.000088464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354469 RMS 0.000041184 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 29 32 34 36 37 38 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12931 0.00135 0.00432 0.00772 0.00840 Eigenvalues --- 0.01044 0.01128 0.01265 0.01836 0.02040 Eigenvalues --- 0.02621 0.02739 0.03020 0.03223 0.03256 Eigenvalues --- 0.03416 0.03706 0.03712 0.03832 0.03964 Eigenvalues --- 0.04044 0.04224 0.04384 0.04699 0.05616 Eigenvalues --- 0.06480 0.06508 0.07020 0.07405 0.08491 Eigenvalues --- 0.08766 0.10104 0.10436 0.10788 0.11415 Eigenvalues --- 0.12344 0.13041 0.13304 0.15760 0.23411 Eigenvalues --- 0.28130 0.29545 0.30807 0.31536 0.31782 Eigenvalues --- 0.32097 0.32250 0.32383 0.32693 0.33258 Eigenvalues --- 0.34708 0.36765 0.37392 0.38069 0.38984 Eigenvalues --- 0.41442 0.45271 0.48580 0.49999 0.56941 Eigenvalues --- 0.66488 1.01060 1.05039 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58946 -0.54686 -0.22365 0.18756 0.16053 R1 D75 D77 D83 D32 1 0.14161 0.12132 -0.11994 -0.10948 -0.10711 RFO step: Lambda0=6.044537884D-09 Lambda=-1.36068483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104398 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 -0.00002 0.00000 -0.00012 -0.00012 2.63489 R2 2.63958 -0.00010 0.00000 -0.00017 -0.00017 2.63941 R3 2.07777 -0.00002 0.00000 0.00002 0.00002 2.07779 R4 2.08289 0.00002 0.00000 0.00005 0.00005 2.08294 R5 2.81518 0.00002 0.00000 0.00006 0.00006 2.81525 R6 4.10204 0.00000 0.00000 0.00015 0.00015 4.10218 R7 2.63501 0.00000 0.00000 0.00000 0.00000 2.63501 R8 2.08291 0.00002 0.00000 0.00003 0.00003 2.08294 R9 2.81515 0.00004 0.00000 0.00009 0.00009 2.81524 R10 4.10164 0.00000 0.00000 -0.00091 -0.00091 4.10072 R11 2.07777 -0.00001 0.00000 -0.00003 -0.00003 2.07773 R12 2.12416 -0.00001 0.00000 -0.00008 -0.00008 2.12408 R13 2.12810 0.00000 0.00000 0.00005 0.00005 2.12815 R14 2.87651 -0.00008 0.00000 -0.00023 -0.00023 2.87628 R15 2.12417 -0.00002 0.00000 -0.00009 -0.00009 2.12409 R16 2.12811 -0.00001 0.00000 0.00003 0.00003 2.12814 R17 2.81211 0.00005 0.00000 0.00022 0.00022 2.81233 R18 2.66387 -0.00002 0.00000 -0.00008 -0.00008 2.66379 R19 2.30626 0.00026 0.00000 0.00025 0.00025 2.30651 R20 2.66491 -0.00015 0.00000 -0.00031 -0.00031 2.66460 R21 2.06466 -0.00001 0.00000 0.00004 0.00004 2.06470 R22 2.81240 -0.00002 0.00000 -0.00013 -0.00013 2.81227 R23 2.06464 0.00001 0.00000 0.00002 0.00002 2.06466 R24 2.66381 0.00000 0.00000 0.00004 0.00004 2.66385 R25 2.30617 0.00035 0.00000 0.00041 0.00041 2.30657 A1 2.06163 0.00001 0.00000 0.00004 0.00004 2.06167 A2 2.10727 0.00006 0.00000 0.00062 0.00062 2.10788 A3 2.10178 -0.00006 0.00000 -0.00070 -0.00070 2.10108 A4 2.10248 0.00000 0.00000 0.00044 0.00044 2.10292 A5 2.08912 0.00002 0.00000 -0.00015 -0.00015 2.08897 A6 1.61866 0.00000 0.00000 -0.00013 -0.00013 1.61852 A7 2.02237 -0.00002 0.00000 -0.00027 -0.00027 2.02209 A8 1.70293 0.00000 0.00000 -0.00015 -0.00015 1.70278 A9 1.74140 -0.00001 0.00000 0.00025 0.00025 1.74165 A10 2.10270 0.00000 0.00000 0.00024 0.00024 2.10294 A11 2.08876 0.00002 0.00000 -0.00002 -0.00002 2.08874 A12 1.61830 0.00000 0.00000 0.00050 0.00050 1.61880 A13 2.02223 -0.00001 0.00000 -0.00021 -0.00021 2.02202 A14 1.70274 0.00000 0.00000 -0.00016 -0.00016 1.70258 A15 1.74269 -0.00002 0.00000 -0.00038 -0.00038 1.74231 A16 2.06146 -0.00001 0.00000 -0.00004 -0.00004 2.06142 A17 2.10176 -0.00005 0.00000 -0.00055 -0.00055 2.10121 A18 2.10734 0.00006 0.00000 0.00062 0.00062 2.10797 A19 1.92395 0.00001 0.00000 0.00018 0.00018 1.92412 A20 1.87298 0.00001 0.00000 -0.00004 -0.00004 1.87294 A21 1.98130 -0.00001 0.00000 -0.00002 -0.00002 1.98127 A22 1.85527 -0.00001 0.00000 -0.00013 -0.00013 1.85514 A23 1.92002 0.00001 0.00000 0.00028 0.00028 1.92030 A24 1.90540 -0.00001 0.00000 -0.00029 -0.00029 1.90511 A25 1.98125 -0.00001 0.00000 0.00000 0.00000 1.98125 A26 1.92396 0.00001 0.00000 0.00022 0.00022 1.92418 A27 1.87322 0.00001 0.00000 -0.00017 -0.00017 1.87305 A28 1.92006 0.00001 0.00000 0.00020 0.00020 1.92026 A29 1.90540 -0.00001 0.00000 -0.00021 -0.00021 1.90519 A30 1.85501 0.00000 0.00000 -0.00006 -0.00006 1.85495 A31 1.90324 0.00000 0.00000 0.00006 0.00006 1.90330 A32 2.35367 -0.00001 0.00000 -0.00014 -0.00014 2.35353 A33 2.02628 0.00001 0.00000 0.00008 0.00008 2.02636 A34 1.73720 0.00000 0.00000 0.00090 0.00090 1.73810 A35 1.87510 0.00001 0.00000 0.00021 0.00021 1.87530 A36 1.56419 0.00000 0.00000 0.00009 0.00009 1.56428 A37 1.86738 0.00001 0.00000 -0.00013 -0.00013 1.86725 A38 2.10184 0.00000 0.00000 -0.00022 -0.00022 2.10162 A39 2.19888 -0.00001 0.00000 -0.00022 -0.00022 2.19866 A40 1.87518 0.00000 0.00000 -0.00012 -0.00012 1.87505 A41 1.73887 0.00000 0.00000 -0.00063 -0.00063 1.73824 A42 1.56391 0.00001 0.00000 0.00001 0.00001 1.56391 A43 1.86716 0.00002 0.00000 0.00016 0.00016 1.86731 A44 2.19891 -0.00001 0.00000 -0.00002 -0.00002 2.19889 A45 2.10136 -0.00001 0.00000 0.00022 0.00022 2.10158 A46 1.90326 0.00001 0.00000 0.00000 0.00000 1.90326 A47 2.35356 -0.00001 0.00000 0.00003 0.00003 2.35359 A48 2.02635 -0.00001 0.00000 -0.00003 -0.00003 2.02633 A49 1.88362 -0.00004 0.00000 -0.00012 -0.00012 1.88351 D1 -2.94953 0.00001 0.00000 0.00057 0.00057 -2.94896 D2 0.59914 0.00000 0.00000 0.00057 0.00057 0.59971 D3 -1.19653 0.00001 0.00000 0.00038 0.00038 -1.19615 D4 0.02349 -0.00001 0.00000 0.00024 0.00024 0.02372 D5 -2.71102 -0.00001 0.00000 0.00023 0.00023 -2.71079 D6 1.77648 -0.00001 0.00000 0.00005 0.00005 1.77653 D7 0.00057 -0.00001 0.00000 -0.00056 -0.00056 0.00002 D8 2.97339 0.00000 0.00000 -0.00030 -0.00030 2.97308 D9 -2.97299 -0.00001 0.00000 -0.00035 -0.00035 -2.97335 D10 -0.00018 0.00000 0.00000 -0.00010 -0.00010 -0.00028 D11 -0.57306 0.00000 0.00000 -0.00023 -0.00023 -0.57330 D12 -2.73603 -0.00001 0.00000 -0.00067 -0.00067 -2.73670 D13 1.53402 -0.00001 0.00000 -0.00062 -0.00062 1.53340 D14 2.95757 -0.00001 0.00000 -0.00040 -0.00040 2.95717 D15 0.79460 -0.00002 0.00000 -0.00083 -0.00083 0.79377 D16 -1.21854 -0.00002 0.00000 -0.00078 -0.00078 -1.21932 D17 1.15249 0.00001 0.00000 -0.00028 -0.00028 1.15222 D18 -1.01047 -0.00001 0.00000 -0.00071 -0.00071 -1.01118 D19 -3.02361 -0.00001 0.00000 -0.00066 -0.00066 -3.02427 D20 1.03465 0.00001 0.00000 0.00142 0.00142 1.03607 D21 2.97778 0.00002 0.00000 0.00130 0.00130 2.97908 D22 -1.19699 0.00002 0.00000 0.00147 0.00147 -1.19552 D23 -3.13277 0.00001 0.00000 0.00183 0.00183 -3.13094 D24 -1.18963 0.00002 0.00000 0.00171 0.00171 -1.18793 D25 0.91878 0.00002 0.00000 0.00187 0.00187 0.92065 D26 -1.07313 -0.00001 0.00000 0.00156 0.00156 -1.07157 D27 0.87000 0.00000 0.00000 0.00144 0.00144 0.87144 D28 2.97841 0.00000 0.00000 0.00161 0.00161 2.98002 D29 2.94900 0.00000 0.00000 0.00023 0.00023 2.94922 D30 -0.02326 0.00000 0.00000 0.00009 0.00009 -0.02316 D31 -0.60051 0.00003 0.00000 0.00023 0.00023 -0.60028 D32 2.71043 0.00002 0.00000 0.00009 0.00009 2.71052 D33 1.19640 0.00000 0.00000 0.00008 0.00008 1.19647 D34 -1.77585 0.00000 0.00000 -0.00006 -0.00006 -1.77591 D35 2.73784 -0.00001 0.00000 0.00058 0.00058 2.73842 D36 -1.53203 0.00000 0.00000 0.00049 0.00049 -1.53154 D37 0.57490 -0.00002 0.00000 0.00008 0.00008 0.57499 D38 -0.79349 0.00002 0.00000 0.00068 0.00068 -0.79281 D39 1.21982 0.00002 0.00000 0.00059 0.00059 1.22041 D40 -2.95643 0.00000 0.00000 0.00018 0.00018 -2.95624 D41 1.01202 0.00000 0.00000 0.00023 0.00023 1.01225 D42 3.02533 0.00001 0.00000 0.00014 0.00014 3.02547 D43 -1.15092 -0.00001 0.00000 -0.00027 -0.00027 -1.15119 D44 -2.98032 -0.00001 0.00000 0.00130 0.00130 -2.97902 D45 -1.03765 0.00001 0.00000 0.00158 0.00158 -1.03607 D46 1.19405 -0.00001 0.00000 0.00143 0.00143 1.19548 D47 1.18696 -0.00001 0.00000 0.00099 0.00099 1.18795 D48 3.12963 0.00000 0.00000 0.00127 0.00127 3.13090 D49 -0.92185 -0.00001 0.00000 0.00111 0.00111 -0.92074 D50 -0.87279 0.00001 0.00000 0.00134 0.00134 -0.87145 D51 1.06989 0.00002 0.00000 0.00162 0.00162 1.07151 D52 -2.98160 0.00001 0.00000 0.00147 0.00147 -2.98013 D53 -0.00098 0.00001 0.00000 -0.00006 -0.00006 -0.00104 D54 2.16410 0.00002 0.00000 0.00039 0.00039 2.16449 D55 -2.08983 0.00001 0.00000 0.00031 0.00031 -2.08952 D56 -2.16605 -0.00001 0.00000 -0.00049 -0.00049 -2.16655 D57 -0.00097 0.00000 0.00000 -0.00005 -0.00005 -0.00102 D58 2.02828 0.00000 0.00000 -0.00013 -0.00013 2.02816 D59 2.08759 0.00000 0.00000 -0.00033 -0.00033 2.08726 D60 -2.03052 0.00001 0.00000 0.00012 0.00012 -2.03040 D61 -0.00126 0.00001 0.00000 0.00004 0.00004 -0.00122 D62 1.94037 -0.00001 0.00000 -0.00081 -0.00081 1.93956 D63 -0.00838 -0.00002 0.00000 -0.00135 -0.00135 -0.00973 D64 -2.68102 0.00000 0.00000 -0.00021 -0.00021 -2.68122 D65 -1.20342 -0.00001 0.00000 -0.00144 -0.00144 -1.20486 D66 3.13101 -0.00002 0.00000 -0.00198 -0.00198 3.12904 D67 0.45838 0.00000 0.00000 -0.00084 -0.00084 0.45754 D68 0.01376 0.00003 0.00000 0.00221 0.00221 0.01597 D69 -3.12610 0.00003 0.00000 0.00271 0.00271 -3.12339 D70 0.00170 -0.00001 0.00000 -0.00176 -0.00176 -0.00006 D71 -1.85212 -0.00001 0.00000 -0.00106 -0.00106 -1.85318 D72 1.79351 -0.00001 0.00000 -0.00186 -0.00186 1.79165 D73 1.85370 0.00000 0.00000 -0.00072 -0.00072 1.85298 D74 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D75 -2.63768 0.00000 0.00000 -0.00082 -0.00082 -2.63850 D76 -1.79041 -0.00001 0.00000 -0.00194 -0.00194 -1.79234 D77 2.63896 -0.00001 0.00000 -0.00124 -0.00124 2.63771 D78 0.00140 -0.00001 0.00000 -0.00204 -0.00204 -0.00064 D79 -1.94084 0.00002 0.00000 0.00172 0.00172 -1.93912 D80 1.20378 0.00000 0.00000 0.00153 0.00153 1.20531 D81 0.00859 0.00002 0.00000 0.00139 0.00139 0.00997 D82 -3.12997 0.00000 0.00000 0.00119 0.00119 -3.12878 D83 2.67997 0.00002 0.00000 0.00205 0.00205 2.68202 D84 -0.45858 0.00000 0.00000 0.00185 0.00185 -0.45673 D85 -0.01383 -0.00003 0.00000 -0.00223 -0.00223 -0.01606 D86 3.12536 -0.00002 0.00000 -0.00207 -0.00207 3.12329 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006128 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-6.773216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563482 2.202146 2.376772 2 6 0 -2.698036 1.643611 1.106311 3 6 0 -0.719479 0.712186 2.708580 4 6 0 -1.544160 1.722339 3.202356 5 1 0 -3.132786 3.099107 2.660131 6 1 0 -1.301491 2.237268 4.143013 7 1 0 0.201328 0.429902 3.244649 8 1 0 -3.362016 2.107684 0.358846 9 6 0 -1.285332 -0.323497 1.799430 10 1 0 -0.469501 -0.782487 1.177210 11 1 0 -1.692727 -1.150604 2.446094 12 6 0 -2.395636 0.199624 0.899294 13 1 0 -2.140820 0.006144 -0.178227 14 1 0 -3.341855 -0.374299 1.107922 15 6 0 0.959685 1.028015 0.454706 16 6 0 0.194393 2.029396 1.246137 17 6 0 -0.834391 2.514144 0.412558 18 6 0 -0.703451 1.811898 -0.892970 19 8 0 0.381263 0.914131 -0.825715 20 1 0 0.677972 2.581092 2.055788 21 1 0 -1.287876 3.506849 0.463543 22 8 0 1.933118 0.323501 0.668811 23 8 0 -1.304347 1.849492 -1.954735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394323 0.000000 3 C 2.393831 2.710998 0.000000 4 C 1.396718 2.393958 1.394390 0.000000 5 H 1.099518 2.172979 3.394671 2.170998 0.000000 6 H 2.171051 3.394750 2.173065 1.099489 2.509052 7 H 3.396797 3.801564 1.102242 2.172305 4.310758 8 H 2.172235 1.102242 3.801536 3.396858 2.516224 9 C 2.888921 2.519060 1.489760 2.494121 3.983480 10 H 3.838195 3.295049 2.154444 3.395624 4.935475 11 H 3.464672 3.257807 2.118042 2.974527 4.492174 12 C 2.494235 1.489765 2.519076 2.889251 3.471447 13 H 3.395451 2.154489 3.294292 3.837925 4.313548 14 H 2.975552 2.118128 3.258744 3.466158 3.810199 15 C 4.181582 3.765963 2.828301 3.781654 5.089366 16 C 2.985640 2.921391 2.170010 2.635079 3.770117 17 C 2.635381 2.170782 2.920955 2.985582 3.267474 18 C 3.781960 2.829101 3.765739 4.181687 4.492561 19 O 4.537227 3.707688 3.707244 4.537159 5.410526 20 H 3.279276 3.630125 2.423183 2.643850 3.893000 21 H 2.643835 2.423501 3.629519 3.278910 2.897403 22 O 5.163899 4.835462 3.368680 4.524054 6.110052 23 O 4.524570 3.369682 4.835498 5.164229 5.118761 6 7 8 9 10 6 H 0.000000 7 H 2.516366 0.000000 8 H 4.310740 4.882646 0.000000 9 C 3.471334 2.205998 3.506928 0.000000 10 H 4.313597 2.488815 4.170067 1.124015 0.000000 11 H 3.809236 2.592901 4.214211 1.126167 1.800516 12 C 3.983825 3.506842 2.206052 1.522064 2.179857 13 H 4.935129 4.169089 2.489224 2.179828 2.291824 14 H 4.493900 4.215030 2.592636 2.170265 2.902040 15 C 4.492084 2.952393 4.455556 2.945330 2.417127 16 C 3.266920 2.559781 3.666260 2.834047 2.890016 17 C 3.769766 3.665722 2.560661 3.190450 3.403765 18 C 5.089177 4.455158 2.953388 3.485329 3.327343 19 O 5.410232 4.103013 4.103644 3.346737 2.759352 20 H 2.897067 2.503637 4.407407 3.515241 3.660909 21 H 3.892367 4.406799 2.504133 4.056618 4.424642 22 O 5.118133 3.105698 5.596234 3.472078 2.693373 23 O 6.110066 5.596060 3.106979 4.337741 4.175327 11 12 13 14 15 11 H 0.000000 12 C 2.170205 0.000000 13 H 2.902742 1.124018 0.000000 14 H 2.261188 1.126163 1.800389 0.000000 15 C 3.968287 3.484548 3.325351 4.571261 0.000000 16 C 3.887611 3.190080 3.402290 4.278071 1.488221 17 C 4.278129 2.833973 2.888918 3.887674 2.330036 18 C 4.572137 2.945357 2.416119 3.967896 2.279634 19 O 4.389681 3.346244 2.757641 4.388692 1.409617 20 H 4.438255 4.056592 4.423434 5.078562 2.248305 21 H 5.078019 3.514932 3.659824 4.438171 3.346077 22 O 4.298660 4.336656 4.173148 5.339015 1.220554 23 O 5.340291 3.472528 2.693250 4.298436 3.406769 16 17 18 19 20 16 C 0.000000 17 C 1.410047 0.000000 18 C 2.330067 1.488187 0.000000 19 O 2.360362 2.360334 1.409651 0.000000 20 H 1.092590 2.234263 3.345918 3.342133 0.000000 21 H 2.234377 1.092570 2.248230 3.342214 2.693851 22 O 2.503308 3.538883 3.406756 2.233989 2.931862 23 O 3.538950 2.503337 1.220587 2.234025 4.533114 21 22 23 21 H 0.000000 22 O 4.533282 0.000000 23 O 2.931752 4.437659 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306596 -0.698754 -0.663282 2 6 0 -1.370608 -1.355728 0.134496 3 6 0 -1.370525 1.355270 0.133700 4 6 0 -2.306649 0.697964 -0.663760 5 1 0 -2.915332 -1.255141 -1.390478 6 1 0 -2.915162 1.253911 -1.391435 7 1 0 -1.211678 2.441079 0.030138 8 1 0 -1.211724 -2.441567 0.031315 9 6 0 -0.966470 0.761168 1.438753 10 1 0 0.043898 1.146590 1.745373 11 1 0 -1.694288 1.130456 2.214742 12 6 0 -0.965753 -0.760896 1.438975 13 1 0 0.045308 -1.145233 1.744682 14 1 0 -1.692252 -1.130731 2.215934 15 6 0 1.424917 1.139966 -0.238372 16 6 0 0.292078 0.704925 -1.099891 17 6 0 0.292373 -0.705121 -1.099805 18 6 0 1.425471 -1.139668 -0.238435 19 8 0 2.077384 0.000314 0.273976 20 1 0 -0.066102 1.346605 -1.908413 21 1 0 -0.065987 -1.347246 -1.907868 22 8 0 1.885328 2.219080 0.098206 23 8 0 1.886525 -2.218579 0.098036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200781 0.8808186 0.6753856 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 470.5560740215 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) = -0.504197599938E-01 A.U. after 12 cycles Convg = 0.7223D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059906 0.000072562 0.000033421 2 6 0.000007104 -0.000038740 -0.000025436 3 6 -0.000008877 -0.000031188 0.000040326 4 6 0.000034695 0.000013996 0.000015359 5 1 0.000005826 -0.000004191 -0.000021736 6 1 0.000010748 -0.000008676 -0.000000191 7 1 0.000006197 0.000008929 0.000005901 8 1 0.000007811 0.000007465 -0.000000153 9 6 0.000017542 -0.000012622 -0.000025533 10 1 0.000000940 0.000001632 -0.000003370 11 1 0.000006532 -0.000005121 -0.000002261 12 6 0.000001028 0.000000653 -0.000027756 13 1 -0.000001867 0.000003806 -0.000006146 14 1 -0.000000433 0.000001870 0.000007648 15 6 0.000032972 -0.000023837 0.000015154 16 6 0.000034513 -0.000021685 0.000033075 17 6 -0.000074452 0.000014352 -0.000045626 18 6 -0.000055588 -0.000002553 -0.000072600 19 8 -0.000009954 0.000002419 -0.000005009 20 1 0.000009862 -0.000005396 -0.000001629 21 1 0.000006398 0.000004118 -0.000002126 22 8 -0.000034771 0.000027134 -0.000012725 23 8 0.000063680 -0.000004927 0.000101414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101414 RMS 0.000028791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119719 RMS 0.000014678 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 29 32 34 36 37 38 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12904 0.00143 0.00335 0.00763 0.00793 Eigenvalues --- 0.01014 0.01143 0.01254 0.01829 0.02033 Eigenvalues --- 0.02623 0.02712 0.03021 0.03198 0.03240 Eigenvalues --- 0.03413 0.03707 0.03711 0.03832 0.03963 Eigenvalues --- 0.04046 0.04216 0.04388 0.04695 0.05617 Eigenvalues --- 0.06485 0.06514 0.07021 0.07405 0.08482 Eigenvalues --- 0.08745 0.10158 0.10447 0.10789 0.11427 Eigenvalues --- 0.12371 0.13044 0.13304 0.15771 0.23411 Eigenvalues --- 0.28137 0.29545 0.30819 0.31537 0.31781 Eigenvalues --- 0.32096 0.32250 0.32384 0.32693 0.33255 Eigenvalues --- 0.34704 0.36770 0.37392 0.38070 0.38989 Eigenvalues --- 0.41445 0.45290 0.48581 0.50027 0.57017 Eigenvalues --- 0.66517 1.01065 1.05319 Eigenvectors required to have negative eigenvalues: R10 R6 R2 R20 R7 1 -0.58975 -0.54744 -0.22335 0.18744 0.16049 R1 D77 D75 D32 D83 1 0.14147 -0.12073 0.12010 -0.10769 -0.10668 RFO step: Lambda0=2.817990036D-09 Lambda=-1.73355285D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038092 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 0.00005 0.00000 0.00013 0.00013 2.63502 R2 2.63941 0.00006 0.00000 0.00012 0.00012 2.63953 R3 2.07779 -0.00001 0.00000 -0.00005 -0.00005 2.07774 R4 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R5 2.81525 0.00001 0.00000 -0.00003 -0.00003 2.81522 R6 4.10218 -0.00003 0.00000 -0.00058 -0.00058 4.10160 R7 2.63501 0.00002 0.00000 -0.00001 -0.00001 2.63501 R8 2.08294 0.00001 0.00000 0.00001 0.00001 2.08294 R9 2.81524 0.00003 0.00000 0.00000 0.00000 2.81524 R10 4.10072 -0.00001 0.00000 0.00045 0.00045 4.10117 R11 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.87628 0.00002 0.00000 0.00005 0.00005 2.87634 R15 2.12409 0.00000 0.00000 0.00001 0.00001 2.12410 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R17 2.81233 -0.00001 0.00000 -0.00005 -0.00005 2.81228 R18 2.66379 0.00000 0.00000 0.00003 0.00003 2.66382 R19 2.30651 -0.00005 0.00000 -0.00007 -0.00007 2.30644 R20 2.66460 0.00005 0.00000 0.00014 0.00014 2.66474 R21 2.06470 0.00000 0.00000 -0.00001 -0.00001 2.06468 R22 2.81227 -0.00002 0.00000 -0.00001 -0.00001 2.81226 R23 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R24 2.66385 -0.00001 0.00000 -0.00002 -0.00002 2.66383 R25 2.30657 -0.00012 0.00000 -0.00013 -0.00013 2.30645 A1 2.06167 -0.00002 0.00000 -0.00020 -0.00020 2.06147 A2 2.10788 -0.00001 0.00000 -0.00013 -0.00013 2.10775 A3 2.10108 0.00003 0.00000 0.00030 0.00030 2.10138 A4 2.10292 -0.00001 0.00000 -0.00012 -0.00012 2.10280 A5 2.08897 0.00002 0.00000 0.00009 0.00009 2.08906 A6 1.61852 0.00000 0.00000 -0.00009 -0.00009 1.61843 A7 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A8 1.70278 0.00000 0.00000 -0.00012 -0.00012 1.70266 A9 1.74165 -0.00001 0.00000 0.00030 0.00030 1.74195 A10 2.10294 -0.00001 0.00000 -0.00018 -0.00018 2.10276 A11 2.08874 0.00001 0.00000 0.00019 0.00019 2.08894 A12 1.61880 0.00000 0.00000 -0.00007 -0.00007 1.61873 A13 2.02202 0.00000 0.00000 0.00015 0.00015 2.02217 A14 1.70258 0.00000 0.00000 0.00006 0.00006 1.70264 A15 1.74231 -0.00002 0.00000 -0.00043 -0.00043 1.74188 A16 2.06142 0.00000 0.00000 0.00013 0.00013 2.06155 A17 2.10121 0.00001 0.00000 0.00011 0.00011 2.10132 A18 2.10797 -0.00002 0.00000 -0.00024 -0.00024 2.10773 A19 1.92412 0.00000 0.00000 0.00005 0.00005 1.92418 A20 1.87294 0.00000 0.00000 0.00004 0.00004 1.87298 A21 1.98127 0.00000 0.00000 -0.00004 -0.00004 1.98123 A22 1.85514 0.00000 0.00000 -0.00010 -0.00010 1.85504 A23 1.92030 0.00000 0.00000 -0.00002 -0.00002 1.92028 A24 1.90511 0.00000 0.00000 0.00007 0.00007 1.90518 A25 1.98125 0.00001 0.00000 0.00003 0.00003 1.98127 A26 1.92418 -0.00001 0.00000 -0.00006 -0.00006 1.92412 A27 1.87305 0.00000 0.00000 -0.00003 -0.00003 1.87302 A28 1.92026 0.00000 0.00000 0.00002 0.00002 1.92028 A29 1.90519 -0.00001 0.00000 -0.00003 -0.00003 1.90516 A30 1.85495 0.00000 0.00000 0.00007 0.00007 1.85503 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90329 A32 2.35353 0.00001 0.00000 0.00006 0.00006 2.35359 A33 2.02636 0.00000 0.00000 -0.00006 -0.00006 2.02630 A34 1.73810 0.00000 0.00000 0.00027 0.00027 1.73836 A35 1.87530 0.00000 0.00000 -0.00004 -0.00004 1.87526 A36 1.56428 0.00000 0.00000 -0.00021 -0.00021 1.56408 A37 1.86725 -0.00001 0.00000 0.00000 0.00000 1.86725 A38 2.10162 0.00000 0.00000 -0.00018 -0.00018 2.10144 A39 2.19866 0.00001 0.00000 0.00018 0.00018 2.19883 A40 1.87505 0.00000 0.00000 0.00001 0.00001 1.87507 A41 1.73824 0.00000 0.00000 -0.00032 -0.00032 1.73792 A42 1.56391 0.00000 0.00000 0.00037 0.00037 1.56428 A43 1.86731 -0.00001 0.00000 -0.00004 -0.00004 1.86728 A44 2.19889 0.00000 0.00000 -0.00010 -0.00010 2.19879 A45 2.10158 0.00001 0.00000 0.00008 0.00008 2.10166 A46 1.90326 0.00001 0.00000 0.00002 0.00002 1.90328 A47 2.35359 0.00000 0.00000 0.00000 0.00000 2.35359 A48 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02631 A49 1.88351 0.00001 0.00000 0.00002 0.00002 1.88352 D1 -2.94896 0.00000 0.00000 -0.00007 -0.00007 -2.94903 D2 0.59971 -0.00001 0.00000 0.00002 0.00002 0.59974 D3 -1.19615 0.00000 0.00000 -0.00029 -0.00029 -1.19644 D4 0.02372 0.00000 0.00000 -0.00030 -0.00030 0.02343 D5 -2.71079 -0.00001 0.00000 -0.00020 -0.00020 -2.71099 D6 1.77653 0.00000 0.00000 -0.00051 -0.00051 1.77602 D7 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D8 2.97308 0.00000 0.00000 -0.00002 -0.00002 2.97307 D9 -2.97335 0.00000 0.00000 0.00024 0.00024 -2.97311 D10 -0.00028 0.00000 0.00000 0.00025 0.00025 -0.00003 D11 -0.57330 0.00001 0.00000 -0.00039 -0.00039 -0.57369 D12 -2.73670 0.00000 0.00000 -0.00039 -0.00039 -2.73709 D13 1.53340 0.00000 0.00000 -0.00044 -0.00044 1.53296 D14 2.95717 0.00000 0.00000 -0.00027 -0.00027 2.95689 D15 0.79377 -0.00001 0.00000 -0.00027 -0.00027 0.79349 D16 -1.21932 -0.00001 0.00000 -0.00032 -0.00032 -1.21964 D17 1.15222 0.00001 0.00000 -0.00030 -0.00030 1.15192 D18 -1.01118 0.00000 0.00000 -0.00030 -0.00030 -1.01148 D19 -3.02427 0.00000 0.00000 -0.00034 -0.00034 -3.02461 D20 1.03607 0.00001 0.00000 0.00068 0.00068 1.03675 D21 2.97908 0.00000 0.00000 0.00051 0.00051 2.97959 D22 -1.19552 0.00001 0.00000 0.00064 0.00064 -1.19488 D23 -3.13094 0.00000 0.00000 0.00053 0.00053 -3.13041 D24 -1.18793 -0.00001 0.00000 0.00036 0.00036 -1.18757 D25 0.92065 0.00000 0.00000 0.00048 0.00048 0.92114 D26 -1.07157 0.00000 0.00000 0.00056 0.00056 -1.07101 D27 0.87144 -0.00001 0.00000 0.00039 0.00039 0.87183 D28 2.98002 -0.00001 0.00000 0.00052 0.00052 2.98054 D29 2.94922 0.00000 0.00000 -0.00015 -0.00015 2.94907 D30 -0.02316 0.00000 0.00000 -0.00020 -0.00020 -0.02336 D31 -0.60028 0.00002 0.00000 0.00036 0.00036 -0.59992 D32 2.71052 0.00001 0.00000 0.00031 0.00031 2.71083 D33 1.19647 0.00000 0.00000 -0.00014 -0.00014 1.19633 D34 -1.77591 -0.00001 0.00000 -0.00019 -0.00019 -1.77610 D35 2.73842 -0.00001 0.00000 -0.00071 -0.00071 2.73771 D36 -1.53154 -0.00001 0.00000 -0.00078 -0.00078 -1.53232 D37 0.57499 -0.00001 0.00000 -0.00069 -0.00069 0.57430 D38 -0.79281 0.00000 0.00000 -0.00030 -0.00030 -0.79311 D39 1.22041 0.00000 0.00000 -0.00037 -0.00037 1.22005 D40 -2.95624 0.00000 0.00000 -0.00028 -0.00028 -2.95652 D41 1.01225 0.00000 0.00000 -0.00042 -0.00042 1.01183 D42 3.02547 0.00000 0.00000 -0.00049 -0.00049 3.02498 D43 -1.15119 0.00000 0.00000 -0.00040 -0.00040 -1.15159 D44 -2.97902 0.00000 0.00000 0.00043 0.00043 -2.97859 D45 -1.03607 -0.00001 0.00000 0.00053 0.00053 -1.03553 D46 1.19548 0.00000 0.00000 0.00063 0.00063 1.19611 D47 1.18795 0.00001 0.00000 0.00062 0.00062 1.18857 D48 3.13090 0.00000 0.00000 0.00072 0.00072 3.13162 D49 -0.92074 0.00001 0.00000 0.00081 0.00081 -0.91992 D50 -0.87145 0.00001 0.00000 0.00055 0.00055 -0.87090 D51 1.07151 0.00000 0.00000 0.00065 0.00065 1.07215 D52 -2.98013 0.00001 0.00000 0.00075 0.00075 -2.97939 D53 -0.00104 0.00000 0.00000 0.00064 0.00064 -0.00040 D54 2.16449 0.00000 0.00000 0.00059 0.00059 2.16508 D55 -2.08952 0.00000 0.00000 0.00068 0.00068 -2.08884 D56 -2.16655 0.00000 0.00000 0.00062 0.00062 -2.16593 D57 -0.00102 0.00000 0.00000 0.00057 0.00057 -0.00045 D58 2.02816 0.00000 0.00000 0.00066 0.00066 2.02881 D59 2.08726 0.00000 0.00000 0.00071 0.00071 2.08797 D60 -2.03040 0.00000 0.00000 0.00066 0.00066 -2.02973 D61 -0.00122 0.00000 0.00000 0.00075 0.00075 -0.00048 D62 1.93956 0.00000 0.00000 -0.00006 -0.00006 1.93950 D63 -0.00973 0.00000 0.00000 -0.00013 -0.00013 -0.00986 D64 -2.68122 0.00000 0.00000 -0.00018 -0.00018 -2.68141 D65 -1.20486 0.00000 0.00000 -0.00036 -0.00036 -1.20522 D66 3.12904 0.00000 0.00000 -0.00042 -0.00042 3.12861 D67 0.45754 0.00000 0.00000 -0.00048 -0.00048 0.45706 D68 0.01597 0.00000 0.00000 0.00015 0.00015 0.01612 D69 -3.12339 0.00000 0.00000 0.00039 0.00039 -3.12300 D70 -0.00006 0.00000 0.00000 -0.00061 -0.00061 -0.00067 D71 -1.85318 0.00001 0.00000 -0.00024 -0.00024 -1.85342 D72 1.79165 0.00001 0.00000 -0.00016 -0.00016 1.79149 D73 1.85298 0.00000 0.00000 -0.00033 -0.00033 1.85265 D74 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00010 D75 -2.63850 0.00000 0.00000 0.00013 0.00013 -2.63837 D76 -1.79234 -0.00001 0.00000 -0.00039 -0.00039 -1.79274 D77 2.63771 0.00000 0.00000 -0.00002 -0.00002 2.63770 D78 -0.00064 0.00000 0.00000 0.00006 0.00006 -0.00058 D79 -1.93912 0.00000 0.00000 0.00017 0.00017 -1.93895 D80 1.20531 0.00000 0.00000 0.00027 0.00027 1.20558 D81 0.00997 0.00000 0.00000 0.00005 0.00005 0.01002 D82 -3.12878 0.00000 0.00000 0.00014 0.00014 -3.12863 D83 2.68202 0.00000 0.00000 -0.00009 -0.00009 2.68193 D84 -0.45673 0.00000 0.00000 0.00001 0.00001 -0.45672 D85 -0.01606 0.00000 0.00000 -0.00013 -0.00013 -0.01619 D86 3.12329 0.00000 0.00000 -0.00020 -0.00020 3.12309 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-8.526949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3967 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1708 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,16) 2.17 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R20 R(16,17) 1.41 -DE/DX = 0.0001 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2206 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 118.1251 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7728 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3832 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4887 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6892 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7345 -DE/DX = 0.0 ! ! A7 A(8,2,12) 115.8574 -DE/DX = 0.0 ! ! A8 A(8,2,17) 97.5619 -DE/DX = 0.0 ! ! A9 A(12,2,17) 99.7893 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.4896 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6761 -DE/DX = 0.0 ! ! A12 A(4,3,16) 92.7503 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.8531 -DE/DX = 0.0 ! ! A14 A(7,3,16) 97.5506 -DE/DX = 0.0 ! ! A15 A(9,3,16) 99.8269 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1104 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3904 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7776 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2442 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.3115 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5186 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2917 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0253 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1547 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5172 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.2472 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.3179 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0228 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1596 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2809 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0509 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8473 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.1017 -DE/DX = 0.0 ! ! A34 A(3,16,15) 99.5856 -DE/DX = 0.0 ! ! A35 A(3,16,17) 107.447 -DE/DX = 0.0 ! ! A36 A(3,16,20) 89.6269 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9854 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.414 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9738 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4327 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.5939 -DE/DX = 0.0 ! ! A42 A(2,17,21) 89.6056 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9892 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9873 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4114 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.049 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.8508 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.1 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9169 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -168.9629 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.3611 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -68.5343 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.3593 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.3167 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 101.7878 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3452 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3604 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0161 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.8475 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -156.8011 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 87.8573 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.4331 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.4795 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.8621 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 66.0171 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -57.9365 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -173.2782 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 59.3625 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 170.6887 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -68.4985 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) -179.3895 -DE/DX = 0.0 ! ! D24 D(8,2,17,18) -68.0632 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) 52.7496 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -61.3965 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 49.9298 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 170.7426 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 168.978 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.3272 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -34.3934 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 155.3014 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 68.5529 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -101.7523 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 156.8999 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -87.7508 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.9443 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -45.4247 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.9246 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.3803 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 57.9975 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 173.3467 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -65.9581 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -170.6853 -DE/DX = 0.0 ! ! D45 D(4,3,16,17) -59.3622 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 68.4959 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 68.0644 -DE/DX = 0.0 ! ! D48 D(7,3,16,17) 179.3875 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -52.7544 -DE/DX = 0.0 ! ! D50 D(9,3,16,15) -49.9303 -DE/DX = 0.0 ! ! D51 D(9,3,16,17) 61.3928 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) -170.749 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0594 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 124.0161 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.7207 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -124.1339 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0584 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2048 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.5912 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3333 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.07 -DE/DX = 0.0 ! ! D62 D(19,15,16,3) 111.1286 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.5575 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6227 -DE/DX = 0.0 ! ! D65 D(22,15,16,3) -69.0334 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.2805 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 26.2153 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.915 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -178.9571 -DE/DX = 0.0 ! ! D70 D(3,16,17,2) -0.0033 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) -106.1796 -DE/DX = 0.0 ! ! D72 D(3,16,17,21) 102.6539 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 106.1681 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0083 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.1748 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) -102.6938 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1298 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0366 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) -111.1034 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) 69.0593 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5715 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.2657 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.6686 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -26.1687 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9202 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 178.9513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563482 2.202146 2.376772 2 6 0 -2.698036 1.643611 1.106311 3 6 0 -0.719479 0.712186 2.708580 4 6 0 -1.544160 1.722339 3.202356 5 1 0 -3.132786 3.099107 2.660131 6 1 0 -1.301491 2.237268 4.143013 7 1 0 0.201328 0.429902 3.244649 8 1 0 -3.362016 2.107684 0.358846 9 6 0 -1.285332 -0.323497 1.799430 10 1 0 -0.469501 -0.782487 1.177210 11 1 0 -1.692727 -1.150604 2.446094 12 6 0 -2.395636 0.199624 0.899294 13 1 0 -2.140820 0.006144 -0.178227 14 1 0 -3.341855 -0.374299 1.107922 15 6 0 0.959685 1.028015 0.454706 16 6 0 0.194393 2.029396 1.246137 17 6 0 -0.834391 2.514144 0.412558 18 6 0 -0.703451 1.811898 -0.892970 19 8 0 0.381263 0.914131 -0.825715 20 1 0 0.677972 2.581092 2.055788 21 1 0 -1.287876 3.506849 0.463543 22 8 0 1.933118 0.323501 0.668811 23 8 0 -1.304347 1.849492 -1.954735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394323 0.000000 3 C 2.393831 2.710998 0.000000 4 C 1.396718 2.393958 1.394390 0.000000 5 H 1.099518 2.172979 3.394671 2.170998 0.000000 6 H 2.171051 3.394750 2.173065 1.099489 2.509052 7 H 3.396797 3.801564 1.102242 2.172305 4.310758 8 H 2.172235 1.102242 3.801536 3.396858 2.516224 9 C 2.888921 2.519060 1.489760 2.494121 3.983480 10 H 3.838195 3.295049 2.154444 3.395624 4.935475 11 H 3.464672 3.257807 2.118042 2.974527 4.492174 12 C 2.494235 1.489765 2.519076 2.889251 3.471447 13 H 3.395451 2.154489 3.294292 3.837925 4.313548 14 H 2.975552 2.118128 3.258744 3.466158 3.810199 15 C 4.181582 3.765963 2.828301 3.781654 5.089366 16 C 2.985640 2.921391 2.170010 2.635079 3.770117 17 C 2.635381 2.170782 2.920955 2.985582 3.267474 18 C 3.781960 2.829101 3.765739 4.181687 4.492561 19 O 4.537227 3.707688 3.707244 4.537159 5.410526 20 H 3.279276 3.630125 2.423183 2.643850 3.893000 21 H 2.643835 2.423501 3.629519 3.278910 2.897403 22 O 5.163899 4.835462 3.368680 4.524054 6.110052 23 O 4.524570 3.369682 4.835498 5.164229 5.118761 6 7 8 9 10 6 H 0.000000 7 H 2.516366 0.000000 8 H 4.310740 4.882646 0.000000 9 C 3.471334 2.205998 3.506928 0.000000 10 H 4.313597 2.488815 4.170067 1.124015 0.000000 11 H 3.809236 2.592901 4.214211 1.126167 1.800516 12 C 3.983825 3.506842 2.206052 1.522064 2.179857 13 H 4.935129 4.169089 2.489224 2.179828 2.291824 14 H 4.493900 4.215030 2.592636 2.170265 2.902040 15 C 4.492084 2.952393 4.455556 2.945330 2.417127 16 C 3.266920 2.559781 3.666260 2.834047 2.890016 17 C 3.769766 3.665722 2.560661 3.190450 3.403765 18 C 5.089177 4.455158 2.953388 3.485329 3.327343 19 O 5.410232 4.103013 4.103644 3.346737 2.759352 20 H 2.897067 2.503637 4.407407 3.515241 3.660909 21 H 3.892367 4.406799 2.504133 4.056618 4.424642 22 O 5.118133 3.105698 5.596234 3.472078 2.693373 23 O 6.110066 5.596060 3.106979 4.337741 4.175327 11 12 13 14 15 11 H 0.000000 12 C 2.170205 0.000000 13 H 2.902742 1.124018 0.000000 14 H 2.261188 1.126163 1.800389 0.000000 15 C 3.968287 3.484548 3.325351 4.571261 0.000000 16 C 3.887611 3.190080 3.402290 4.278071 1.488221 17 C 4.278129 2.833973 2.888918 3.887674 2.330036 18 C 4.572137 2.945357 2.416119 3.967896 2.279634 19 O 4.389681 3.346244 2.757641 4.388692 1.409617 20 H 4.438255 4.056592 4.423434 5.078562 2.248305 21 H 5.078019 3.514932 3.659824 4.438171 3.346077 22 O 4.298660 4.336656 4.173148 5.339015 1.220554 23 O 5.340291 3.472528 2.693250 4.298436 3.406769 16 17 18 19 20 16 C 0.000000 17 C 1.410047 0.000000 18 C 2.330067 1.488187 0.000000 19 O 2.360362 2.360334 1.409651 0.000000 20 H 1.092590 2.234263 3.345918 3.342133 0.000000 21 H 2.234377 1.092570 2.248230 3.342214 2.693851 22 O 2.503308 3.538883 3.406756 2.233989 2.931862 23 O 3.538950 2.503337 1.220587 2.234025 4.533114 21 22 23 21 H 0.000000 22 O 4.533282 0.000000 23 O 2.931752 4.437659 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306596 -0.698754 -0.663282 2 6 0 -1.370608 -1.355728 0.134496 3 6 0 -1.370525 1.355270 0.133700 4 6 0 -2.306649 0.697964 -0.663760 5 1 0 -2.915332 -1.255141 -1.390478 6 1 0 -2.915162 1.253911 -1.391435 7 1 0 -1.211678 2.441079 0.030138 8 1 0 -1.211724 -2.441567 0.031315 9 6 0 -0.966470 0.761168 1.438753 10 1 0 0.043898 1.146590 1.745373 11 1 0 -1.694288 1.130456 2.214742 12 6 0 -0.965753 -0.760896 1.438975 13 1 0 0.045308 -1.145233 1.744682 14 1 0 -1.692252 -1.130731 2.215934 15 6 0 1.424917 1.139966 -0.238372 16 6 0 0.292078 0.704925 -1.099891 17 6 0 0.292373 -0.705121 -1.099805 18 6 0 1.425471 -1.139668 -0.238435 19 8 0 2.077384 0.000314 0.273976 20 1 0 -0.066102 1.346605 -1.908413 21 1 0 -0.065987 -1.347246 -1.907868 22 8 0 1.885328 2.219080 0.098206 23 8 0 1.886525 -2.218579 0.098036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200781 0.8808186 0.6753856 ********************************************************************** 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 -- -1.55555 -1.45669 -1.44454 -1.36910 -1.23241 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89233 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54826 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45536 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03384 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080664 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148917 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859920 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892506 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897107 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151522 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892522 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897091 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677307 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205009 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205317 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677299 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 6.264507 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829384 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829360 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263273 Mulliken atomic charges: 1 1 C -0.149034 2 C -0.080664 3 C -0.080792 4 C -0.148917 5 H 0.140063 6 H 0.140080 7 H 0.138117 8 H 0.138127 9 C -0.151515 10 H 0.107494 11 H 0.102893 12 C -0.151522 13 H 0.107478 14 H 0.102909 15 C 0.322693 16 C -0.205009 17 C -0.205317 18 C 0.322701 19 O -0.264507 20 H 0.170616 21 H 0.170640 22 O -0.263260 23 O -0.263273 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008971 2 C 0.057464 3 C 0.057325 4 C -0.008836 9 C 0.058872 12 C 0.058865 15 C 0.322693 16 C -0.034393 17 C -0.034678 18 C 0.322701 19 O -0.264507 22 O -0.263260 23 O -0.263273 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2722 Y= -0.0006 Z= -1.7792 Tot= 5.5643 N-N= 4.705560740215D+02 E-N=-8.432637660934D+02 KE=-4.715036592579D+01 1|1|UNPC-CHWS-273|FTS|RAM1|ZDO|C10H10O3|YC5410|08-Feb-2013|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||exoTS opt||0,1|C,-2.5634 816733,2.2021460143,2.3767718487|C,-2.6980361664,1.6436110941,1.106310 6843|C,-0.7194786157,0.7121857839,2.708580345|C,-1.5441596464,1.722338 8781,3.2023561027|H,-3.132785911,3.0991074023,2.6601314114|H,-1.301491 4086,2.2372681316,4.1430129777|H,0.2013276869,0.4299019387,3.244649138 |H,-3.3620164275,2.1076840852,0.3588458584|C,-1.2853318707,-0.32349723 62,1.7994299698|H,-0.4695008895,-0.7824870386,1.1772100986|H,-1.692727 4938,-1.1506044305,2.4460935933|C,-2.3956362891,0.1996242417,0.8992935 467|H,-2.1408199864,0.0061442944,-0.1782267779|H,-3.3418547008,-0.3742 989195,1.1079222895|C,0.9596854874,1.0280146954,0.4547062914|C,0.19439 25334,2.0293956499,1.2461374695|C,-0.8343911614,2.5141443334,0.4125581 38|C,-0.7034514529,1.8118977757,-0.8929704083|O,0.3812634611,0.9141311 377,-0.825715048|H,0.6779721655,2.5810916583,2.0557882929|H,-1.2878762 095,3.5068486171,0.4635430782|O,1.9331182933,0.3235009677,0.6688108926 |O,-1.3043470845,1.8494915954,-1.9547346124||Version=EM64W-G09RevC.01| State=1-A|HF=-0.0504198|RMSD=7.223e-009|RMSF=2.879e-005|Dipole=-1.0769 831,0.7364403,1.7578818|PG=C01 [X(C10H10O3)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 11:42:18 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\exoopt.chk --------- exoTS opt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5634816733,2.2021460143,2.3767718487 C,0,-2.6980361664,1.6436110941,1.1063106843 C,0,-0.7194786157,0.7121857839,2.708580345 C,0,-1.5441596464,1.7223388781,3.2023561027 H,0,-3.132785911,3.0991074023,2.6601314114 H,0,-1.3014914086,2.2372681316,4.1430129777 H,0,0.2013276869,0.4299019387,3.244649138 H,0,-3.3620164275,2.1076840852,0.3588458584 C,0,-1.2853318707,-0.3234972362,1.7994299698 H,0,-0.4695008895,-0.7824870386,1.1772100986 H,0,-1.6927274938,-1.1506044305,2.4460935933 C,0,-2.3956362891,0.1996242417,0.8992935467 H,0,-2.1408199864,0.0061442944,-0.1782267779 H,0,-3.3418547008,-0.3742989195,1.1079222895 C,0,0.9596854874,1.0280146954,0.4547062914 C,0,0.1943925334,2.0293956499,1.2461374695 C,0,-0.8343911614,2.5141443334,0.412558138 C,0,-0.7034514529,1.8118977757,-0.8929704083 O,0,0.3812634611,0.9141311377,-0.825715048 H,0,0.6779721655,2.5810916583,2.0557882929 H,0,-1.2878762095,3.5068486171,0.4635430782 O,0,1.9331182933,0.3235009677,0.6688108926 O,0,-1.3043470845,1.8494915954,-1.9547346124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1708 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.17 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.41 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1251 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7728 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3832 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4887 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6892 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7345 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 115.8574 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 97.5619 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 99.7893 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.4896 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.6761 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 92.7503 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.8531 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 97.5506 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 99.8269 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1104 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3904 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7776 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.2442 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.3115 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5186 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2917 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0253 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1547 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5172 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.2472 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.3179 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0228 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1596 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2809 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0509 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.8473 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.1017 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 99.5856 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 107.447 calculate D2E/DX2 analytically ! ! A36 A(3,16,20) 89.6269 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9854 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.414 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.9738 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 107.4327 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 99.5939 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 89.6056 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9892 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9873 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4114 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.049 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.8508 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.1 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9169 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -168.9629 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 34.3611 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -68.5343 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.3593 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -155.3167 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 101.7878 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3452 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3604 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0161 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.8475 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -156.8011 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 87.8573 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.4331 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 45.4795 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.8621 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 66.0171 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -57.9365 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -173.2782 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 59.3625 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 170.6887 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -68.4985 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) -179.3895 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,18) -68.0632 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) 52.7496 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -61.3965 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 49.9298 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 170.7426 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 168.978 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.3272 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -34.3934 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 155.3014 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 68.5529 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -101.7523 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 156.8999 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -87.7508 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.9443 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -45.4247 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.9246 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.3803 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 57.9975 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 173.3467 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -65.9581 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -170.6853 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,17) -59.3622 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 68.4959 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) 68.0644 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,17) 179.3875 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -52.7544 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,15) -49.9303 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,17) 61.3928 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) -170.749 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0594 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 124.0161 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.7207 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -124.1339 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0584 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2048 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.5912 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3333 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.07 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,3) 111.1286 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.5575 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.6227 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,3) -69.0334 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 179.2805 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 26.2153 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 0.915 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -178.9571 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,2) -0.0033 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) -106.1796 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,21) 102.6539 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 106.1681 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.0083 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.1748 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,2) -102.6938 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.1298 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) -0.0366 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,19) -111.1034 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) 69.0593 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.5715 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -179.2657 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.6686 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -26.1687 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.9202 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 178.9513 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563482 2.202146 2.376772 2 6 0 -2.698036 1.643611 1.106311 3 6 0 -0.719479 0.712186 2.708580 4 6 0 -1.544160 1.722339 3.202356 5 1 0 -3.132786 3.099107 2.660131 6 1 0 -1.301491 2.237268 4.143013 7 1 0 0.201328 0.429902 3.244649 8 1 0 -3.362016 2.107684 0.358846 9 6 0 -1.285332 -0.323497 1.799430 10 1 0 -0.469501 -0.782487 1.177210 11 1 0 -1.692727 -1.150604 2.446094 12 6 0 -2.395636 0.199624 0.899294 13 1 0 -2.140820 0.006144 -0.178227 14 1 0 -3.341855 -0.374299 1.107922 15 6 0 0.959685 1.028015 0.454706 16 6 0 0.194393 2.029396 1.246137 17 6 0 -0.834391 2.514144 0.412558 18 6 0 -0.703451 1.811898 -0.892970 19 8 0 0.381263 0.914131 -0.825715 20 1 0 0.677972 2.581092 2.055788 21 1 0 -1.287876 3.506849 0.463543 22 8 0 1.933118 0.323501 0.668811 23 8 0 -1.304347 1.849492 -1.954735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394323 0.000000 3 C 2.393831 2.710998 0.000000 4 C 1.396718 2.393958 1.394390 0.000000 5 H 1.099518 2.172979 3.394671 2.170998 0.000000 6 H 2.171051 3.394750 2.173065 1.099489 2.509052 7 H 3.396797 3.801564 1.102242 2.172305 4.310758 8 H 2.172235 1.102242 3.801536 3.396858 2.516224 9 C 2.888921 2.519060 1.489760 2.494121 3.983480 10 H 3.838195 3.295049 2.154444 3.395624 4.935475 11 H 3.464672 3.257807 2.118042 2.974527 4.492174 12 C 2.494235 1.489765 2.519076 2.889251 3.471447 13 H 3.395451 2.154489 3.294292 3.837925 4.313548 14 H 2.975552 2.118128 3.258744 3.466158 3.810199 15 C 4.181582 3.765963 2.828301 3.781654 5.089366 16 C 2.985640 2.921391 2.170010 2.635079 3.770117 17 C 2.635381 2.170782 2.920955 2.985582 3.267474 18 C 3.781960 2.829101 3.765739 4.181687 4.492561 19 O 4.537227 3.707688 3.707244 4.537159 5.410526 20 H 3.279276 3.630125 2.423183 2.643850 3.893000 21 H 2.643835 2.423501 3.629519 3.278910 2.897403 22 O 5.163899 4.835462 3.368680 4.524054 6.110052 23 O 4.524570 3.369682 4.835498 5.164229 5.118761 6 7 8 9 10 6 H 0.000000 7 H 2.516366 0.000000 8 H 4.310740 4.882646 0.000000 9 C 3.471334 2.205998 3.506928 0.000000 10 H 4.313597 2.488815 4.170067 1.124015 0.000000 11 H 3.809236 2.592901 4.214211 1.126167 1.800516 12 C 3.983825 3.506842 2.206052 1.522064 2.179857 13 H 4.935129 4.169089 2.489224 2.179828 2.291824 14 H 4.493900 4.215030 2.592636 2.170265 2.902040 15 C 4.492084 2.952393 4.455556 2.945330 2.417127 16 C 3.266920 2.559781 3.666260 2.834047 2.890016 17 C 3.769766 3.665722 2.560661 3.190450 3.403765 18 C 5.089177 4.455158 2.953388 3.485329 3.327343 19 O 5.410232 4.103013 4.103644 3.346737 2.759352 20 H 2.897067 2.503637 4.407407 3.515241 3.660909 21 H 3.892367 4.406799 2.504133 4.056618 4.424642 22 O 5.118133 3.105698 5.596234 3.472078 2.693373 23 O 6.110066 5.596060 3.106979 4.337741 4.175327 11 12 13 14 15 11 H 0.000000 12 C 2.170205 0.000000 13 H 2.902742 1.124018 0.000000 14 H 2.261188 1.126163 1.800389 0.000000 15 C 3.968287 3.484548 3.325351 4.571261 0.000000 16 C 3.887611 3.190080 3.402290 4.278071 1.488221 17 C 4.278129 2.833973 2.888918 3.887674 2.330036 18 C 4.572137 2.945357 2.416119 3.967896 2.279634 19 O 4.389681 3.346244 2.757641 4.388692 1.409617 20 H 4.438255 4.056592 4.423434 5.078562 2.248305 21 H 5.078019 3.514932 3.659824 4.438171 3.346077 22 O 4.298660 4.336656 4.173148 5.339015 1.220554 23 O 5.340291 3.472528 2.693250 4.298436 3.406769 16 17 18 19 20 16 C 0.000000 17 C 1.410047 0.000000 18 C 2.330067 1.488187 0.000000 19 O 2.360362 2.360334 1.409651 0.000000 20 H 1.092590 2.234263 3.345918 3.342133 0.000000 21 H 2.234377 1.092570 2.248230 3.342214 2.693851 22 O 2.503308 3.538883 3.406756 2.233989 2.931862 23 O 3.538950 2.503337 1.220587 2.234025 4.533114 21 22 23 21 H 0.000000 22 O 4.533282 0.000000 23 O 2.931752 4.437659 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306596 -0.698754 -0.663282 2 6 0 -1.370608 -1.355728 0.134496 3 6 0 -1.370525 1.355270 0.133700 4 6 0 -2.306649 0.697964 -0.663760 5 1 0 -2.915332 -1.255141 -1.390478 6 1 0 -2.915162 1.253911 -1.391435 7 1 0 -1.211678 2.441079 0.030138 8 1 0 -1.211724 -2.441567 0.031315 9 6 0 -0.966470 0.761168 1.438753 10 1 0 0.043898 1.146590 1.745373 11 1 0 -1.694288 1.130456 2.214742 12 6 0 -0.965753 -0.760896 1.438975 13 1 0 0.045308 -1.145233 1.744682 14 1 0 -1.692252 -1.130731 2.215934 15 6 0 1.424917 1.139966 -0.238372 16 6 0 0.292078 0.704925 -1.099891 17 6 0 0.292373 -0.705121 -1.099805 18 6 0 1.425471 -1.139668 -0.238435 19 8 0 2.077384 0.000314 0.273976 20 1 0 -0.066102 1.346605 -1.908413 21 1 0 -0.065987 -1.347246 -1.907868 22 8 0 1.885328 2.219080 0.098206 23 8 0 1.886525 -2.218579 0.098036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200781 0.8808186 0.6753856 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 470.5560740215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\exoopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197599929E-01 A.U. after 2 cycles Convg = 0.1145D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.51D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.52D-09 Max=1.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.55555 -1.45669 -1.44454 -1.36910 -1.23241 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89233 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54826 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45536 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03384 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080664 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148917 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859920 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892506 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897107 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151522 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892522 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897091 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677307 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205009 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205317 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677299 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 6.264507 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829384 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829360 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263273 Mulliken atomic charges: 1 1 C -0.149034 2 C -0.080664 3 C -0.080792 4 C -0.148917 5 H 0.140063 6 H 0.140080 7 H 0.138117 8 H 0.138127 9 C -0.151515 10 H 0.107494 11 H 0.102893 12 C -0.151522 13 H 0.107478 14 H 0.102909 15 C 0.322693 16 C -0.205009 17 C -0.205317 18 C 0.322701 19 O -0.264507 20 H 0.170616 21 H 0.170640 22 O -0.263260 23 O -0.263273 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008971 2 C 0.057464 3 C 0.057325 4 C -0.008836 9 C 0.058872 12 C 0.058865 15 C 0.322693 16 C -0.034393 17 C -0.034678 18 C 0.322701 19 O -0.264507 22 O -0.263260 23 O -0.263273 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157304 2 C -0.119076 3 C -0.119885 4 C -0.156818 5 H 0.140635 6 H 0.140681 7 H 0.098402 8 H 0.098335 9 C -0.063097 10 H 0.057105 11 H 0.058113 12 C -0.063243 13 H 0.057096 14 H 0.058167 15 C 1.154776 16 C -0.135541 17 C -0.136601 18 C 1.155196 19 O -0.819608 20 H 0.094420 21 H 0.094505 22 O -0.718087 23 O -0.718191 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016669 2 C -0.020741 3 C -0.021484 4 C -0.016137 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052121 10 H 0.000000 11 H 0.000000 12 C 0.052020 13 H 0.000000 14 H 0.000000 15 C 1.154776 16 C -0.041121 17 C -0.042096 18 C 1.155196 19 O -0.819608 20 H 0.000000 21 H 0.000000 22 O -0.718087 23 O -0.718191 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2722 Y= -0.0006 Z= -1.7792 Tot= 5.5643 N-N= 4.705560740215D+02 E-N=-8.432637661014D+02 KE=-4.715036592642D+01 Exact polarizability: 112.814 -0.013 122.736 7.071 -0.009 70.260 Approx polarizability: 87.615 -0.020 117.866 8.108 -0.010 51.672 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2251 -1.4428 -1.0771 -0.2056 -0.0046 1.1381 Low frequencies --- 1.3974 60.8039 123.9087 ****** 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 -- -812.2251 60.8035 123.9087 Red. masses -- 7.0423 4.4879 7.1659 Frc consts -- 2.7373 0.0098 0.0648 IR Inten -- 96.8847 0.5534 0.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 0.32 0.07 -0.16 0.10 0.04 0.12 -0.15 0.06 0.03 3 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 5 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 7 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 10 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 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 -0.12 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 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 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 -- 139.2417 167.5681 218.8642 Red. masses -- 8.3554 14.4208 4.4274 Frc consts -- 0.0954 0.2386 0.1250 IR Inten -- 4.1477 0.3709 0.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 4 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.06 5 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 6 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 7 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 11 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.19 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 13 1 0.24 -0.01 -0.05 0.09 0.00 0.01 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 -0.08 -0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.08 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 8 -0.14 0.00 0.01 -0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 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 0.15 0.00 -0.29 0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.6677 257.6589 359.3911 Red. masses -- 3.8326 1.9120 3.0023 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3424 0.1320 2.8014 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 3 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 4 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 5 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 6 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 7 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 8 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.40 0.21 0.14 -0.33 0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 13 1 -0.15 0.01 0.26 -0.27 -0.11 0.29 -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 -0.05 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 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 -- 390.6853 446.5966 500.7761 Red. masses -- 11.0452 7.0446 2.1244 Frc consts -- 0.9933 0.8278 0.3139 IR Inten -- 19.5904 0.0298 0.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 2 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 3 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 5 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 6 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 7 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 8 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 9 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 10 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 11 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 12 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 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 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 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 -- 554.9323 581.9084 601.5428 Red. masses -- 6.2301 5.5741 5.5623 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4424 0.4694 1.3389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 5 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 6 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 7 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 9 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 10 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 11 1 0.05 0.05 0.07 0.00 -0.14 -0.19 0.22 0.13 0.24 12 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 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 0.05 -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 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 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 -- 674.2942 698.0858 734.5427 Red. masses -- 6.7826 12.1764 6.0677 Frc consts -- 1.8169 3.4961 1.9289 IR Inten -- 9.2652 0.8730 4.8242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 3 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 4 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 5 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 6 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 7 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 8 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 9 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 12 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -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 0.32 -0.05 -0.39 0.04 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 22 8 0.05 -0.05 -0.08 0.13 0.38 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 -- 771.5733 802.3713 819.7424 Red. masses -- 5.8260 1.1455 1.2142 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5712 72.0695 0.3808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 5 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 6 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 7 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.31 0.26 0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 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 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.23 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 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 -- 877.5714 891.9727 971.1074 Red. masses -- 1.5092 1.1532 1.4844 Frc consts -- 0.6848 0.5406 0.8248 IR Inten -- 1.2809 13.6680 1.0128 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 2 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 5 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 6 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 7 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 8 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.17 0.01 0.14 9 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 10 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 11 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 12 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 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 0.19 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 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.40 0.16 0.32 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.33 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 -- 976.7741 984.8893 996.8811 Red. masses -- 1.3221 1.4605 2.0544 Frc consts -- 0.7432 0.8347 1.2029 IR Inten -- 0.0538 2.7350 0.1066 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 2 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 0.02 0.01 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 5 1 -0.20 0.00 0.13 0.42 0.04 -0.39 0.01 -0.11 -0.11 6 1 -0.21 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 7 1 0.37 -0.06 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.29 8 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 9 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 10 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 11 1 -0.03 -0.15 0.07 0.03 0.01 0.04 0.08 -0.14 0.13 12 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 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 0.00 -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 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 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 -- 1059.1143 1063.8866 1068.9516 Red. masses -- 1.6384 2.0725 2.1185 Frc consts -- 1.0828 1.3821 1.4263 IR Inten -- 0.0557 1.9133 19.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 2 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 5 1 0.13 -0.15 0.06 -0.06 0.16 -0.09 -0.08 0.08 -0.02 6 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 7 1 0.16 -0.03 -0.17 -0.31 0.08 -0.41 -0.06 0.00 0.06 8 1 -0.17 -0.03 0.16 -0.30 -0.08 -0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 10 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 11 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 13 1 -0.01 -0.11 -0.45 0.01 -0.17 0.08 0.01 0.07 0.14 14 1 0.21 -0.05 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 -0.04 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 0.03 0.00 -0.01 0.01 0.03 -0.03 0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 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 -- 1095.9820 1099.5574 1101.8969 Red. masses -- 1.1751 5.1058 1.6992 Frc consts -- 0.8316 3.6370 1.2156 IR Inten -- 3.1965 2.8763 9.3798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 5 1 -0.01 0.00 0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 6 1 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.15 -0.36 -0.20 7 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 8 1 0.13 0.01 0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 9 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 10 1 -0.02 0.03 -0.03 0.01 0.00 0.00 0.07 -0.26 0.12 11 1 0.01 -0.11 0.05 0.00 0.10 -0.04 0.12 -0.17 0.27 12 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 13 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 14 1 0.00 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 -0.03 -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 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.23 0.33 -0.11 0.09 0.14 21 1 0.32 -0.56 0.22 0.36 -0.23 0.33 0.11 0.09 -0.14 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 -- 1160.6255 1167.5062 1182.3790 Red. masses -- 1.1601 1.1564 1.2251 Frc consts -- 0.9207 0.9287 1.0091 IR Inten -- 1.3471 3.2295 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 5 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 6 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 7 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.06 0.39 8 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 10 1 0.09 -0.35 0.29 0.07 -0.42 0.08 -0.02 0.08 0.01 11 1 -0.09 0.38 -0.29 -0.02 0.51 -0.18 0.05 -0.10 0.12 12 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 13 1 0.09 0.35 0.30 -0.07 -0.41 -0.07 -0.02 -0.08 0.01 14 1 -0.09 -0.39 -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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 0.09 0.03 -0.01 0.03 0.00 -0.01 -0.08 -0.03 0.02 21 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 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 -- 1198.6686 1203.1573 1208.2428 Red. masses -- 1.4761 1.5011 2.0300 Frc consts -- 1.2496 1.2803 1.7460 IR Inten -- 91.8440 0.8613 162.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 5 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 6 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.25 0.09 7 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.21 -0.25 -0.02 -0.42 8 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 9 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 11 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 12 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 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 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 21 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 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 0.00 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7696 1303.9724 1335.8914 Red. masses -- 1.1072 2.6341 1.3207 Frc consts -- 1.0076 2.6388 1.3887 IR Inten -- 3.2026 0.0553 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 4 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 5 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 6 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 7 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 8 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 10 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 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 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 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 -- 1391.5410 1401.4922 1409.4528 Red. masses -- 8.1488 1.1166 3.5017 Frc consts -- 9.2968 1.2922 4.0986 IR Inten -- 220.4421 5.3764 1.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 3 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 4 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 5 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 6 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 7 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 8 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 9 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 10 1 -0.06 0.04 0.13 -0.23 0.25 0.40 0.05 -0.27 0.27 11 1 0.10 0.08 0.05 0.35 0.26 0.19 0.08 -0.19 0.19 12 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 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 0.08 0.18 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 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 21 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 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 -- 1415.1515 1442.4074 1470.8906 Red. masses -- 1.1215 2.2885 6.0535 Frc consts -- 1.3233 2.8053 7.7164 IR Inten -- 3.2216 2.8797 95.7121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 0.07 0.08 0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 4 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 5 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 6 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 7 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 8 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 0.13 -0.01 -0.11 9 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 10 1 -0.23 0.23 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 11 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 12 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 14 1 0.35 -0.26 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 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 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 -- 1544.1645 1665.8583 1691.8071 Red. masses -- 4.5796 9.5872 8.3894 Frc consts -- 6.4337 15.6754 14.1477 IR Inten -- 1.8859 14.3160 17.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 3 6 -0.17 -0.01 -0.22 0.11 0.13 0.17 0.26 0.13 0.31 4 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.18 -0.23 5 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 6 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 7 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 8 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 9 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 10 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 11 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 12 6 0.03 0.03 0.08 0.00 0.02 -0.02 0.03 0.01 0.08 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 -0.01 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 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 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 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 -- 2098.4744 2175.8632 2980.7470 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1348 35.9021 5.6899 IR Inten -- 632.3140 202.2945 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 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 8 0.00 0.01 0.00 0.01 0.00 0.01 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 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 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 -- 3003.4229 3071.9528 3073.1889 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.0963 11.7079 4.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 10 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.49 -0.17 -0.13 11 1 -0.34 0.19 0.39 -0.30 0.14 0.30 0.30 -0.14 -0.30 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 13 1 -0.38 0.16 -0.13 0.50 -0.18 0.13 0.50 -0.18 0.13 14 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 -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 8 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 1 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 -- 3165.2520 3166.4168 3186.5530 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3686 6.3682 6.4454 IR Inten -- 57.6130 4.7091 32.6109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 5 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 6 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.45 7 1 0.10 0.68 -0.07 0.10 0.68 -0.07 0.02 0.10 -0.01 8 1 -0.10 0.69 0.07 0.10 -0.67 -0.07 -0.02 0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 -- 3196.7654 3224.4950 3230.5955 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5408 6.6196 6.6847 IR Inten -- 59.2176 46.3346 82.8187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 6 1 0.39 -0.35 0.46 0.00 0.00 0.00 0.01 -0.01 0.01 7 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.24 -0.42 0.52 0.23 -0.41 0.51 21 1 -0.01 -0.02 -0.02 -0.23 -0.41 -0.51 0.24 0.42 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 1479.201392048.936362672.16425 X 1.00000 0.00001 0.00254 Y -0.00001 1.00000 0.00000 Z -0.00254 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 0.88082 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.0 (Joules/Mol) 116.27771 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.28 200.34 241.09 314.90 (Kelvin) 337.63 370.71 517.08 562.11 642.55 720.50 798.42 837.24 865.48 970.16 1004.39 1056.84 1110.12 1154.43 1179.42 1262.63 1283.35 1397.21 1405.36 1417.03 1434.29 1523.83 1530.69 1537.98 1576.87 1582.02 1585.38 1669.88 1679.78 1701.18 1724.61 1731.07 1738.39 1788.07 1876.12 1922.05 2002.11 2016.43 2027.89 2036.08 2075.30 2116.28 2221.71 2396.80 2434.13 3019.23 3130.58 4288.62 4321.25 4419.85 4421.63 4554.09 4555.76 4584.73 4599.43 4639.32 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.308 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 26.398 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 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 0.165272D-68 -68.781802 -158.375952 Total V=0 0.282003D+17 16.450253 37.878108 Vib (Bot) 0.173711D-82 -82.760173 -190.562342 Vib (Bot) 1 0.339591D+01 0.530957 1.222573 Vib (Bot) 2 0.164774D+01 0.216890 0.499407 Vib (Bot) 3 0.146061D+01 0.164533 0.378851 Vib (Bot) 4 0.120360D+01 0.080482 0.185317 Vib (Bot) 5 0.904203D+00 -0.043734 -0.100701 Vib (Bot) 6 0.837579D+00 -0.076974 -0.177240 Vib (Bot) 7 0.754698D+00 -0.122227 -0.281438 Vib (Bot) 8 0.510210D+00 -0.292251 -0.672933 Vib (Bot) 9 0.459303D+00 -0.337900 -0.778044 Vib (Bot) 10 0.385046D+00 -0.414488 -0.954394 Vib (Bot) 11 0.327971D+00 -0.484165 -1.114831 Vib (Bot) 12 0.281455D+00 -0.550591 -1.267782 Vib (Bot) 13 0.261366D+00 -0.582752 -1.341835 Vib (Bot) 14 0.247834D+00 -0.605839 -1.394996 Vib (V=0) 0.296402D+03 2.471882 5.691718 Vib (V=0) 1 0.393252D+01 0.594671 1.369282 Vib (V=0) 2 0.222193D+01 0.346731 0.798378 Vib (V=0) 3 0.204382D+01 0.310442 0.714819 Vib (V=0) 4 0.180332D+01 0.256074 0.589631 Vib (V=0) 5 0.153324D+01 0.185610 0.427383 Vib (V=0) 6 0.147547D+01 0.168930 0.388976 Vib (V=0) 7 0.140530D+01 0.147769 0.340251 Vib (V=0) 8 0.121436D+01 0.084348 0.194219 Vib (V=0) 9 0.117894D+01 0.071492 0.164616 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109797D+01 0.040589 0.093460 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106419D+01 0.027020 0.062215 Vib (V=0) 14 0.105805D+01 0.024507 0.056429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101872D+07 6.008056 13.834060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059902 0.000072562 0.000033427 2 6 0.000007108 -0.000038740 -0.000025443 3 6 -0.000008872 -0.000031188 0.000040321 4 6 0.000034688 0.000014001 0.000015359 5 1 0.000005826 -0.000004191 -0.000021735 6 1 0.000010748 -0.000008677 -0.000000191 7 1 0.000006197 0.000008929 0.000005901 8 1 0.000007811 0.000007465 -0.000000153 9 6 0.000017541 -0.000012622 -0.000025533 10 1 0.000000940 0.000001632 -0.000003370 11 1 0.000006533 -0.000005121 -0.000002262 12 6 0.000001027 0.000000652 -0.000027755 13 1 -0.000001867 0.000003806 -0.000006146 14 1 -0.000000433 0.000001870 0.000007648 15 6 0.000032973 -0.000023833 0.000015152 16 6 0.000034513 -0.000021690 0.000033080 17 6 -0.000074460 0.000014350 -0.000045626 18 6 -0.000055586 -0.000002550 -0.000072601 19 8 -0.000009954 0.000002418 -0.000005009 20 1 0.000009862 -0.000005395 -0.000001629 21 1 0.000006398 0.000004119 -0.000002126 22 8 -0.000034771 0.000027132 -0.000012724 23 8 0.000063679 -0.000004928 0.000101414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101414 RMS 0.000028791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119720 RMS 0.000014678 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06893 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06274 Eigenvalues --- 0.06516 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09239 0.11053 0.11085 0.11591 0.11998 Eigenvalues --- 0.13308 0.14380 0.16818 0.17316 0.25814 Eigenvalues --- 0.30817 0.31429 0.31613 0.32106 0.33622 Eigenvalues --- 0.34301 0.35235 0.35280 0.35698 0.36324 Eigenvalues --- 0.37292 0.38079 0.38876 0.39483 0.40229 Eigenvalues --- 0.40626 0.43480 0.50266 0.53259 0.60949 Eigenvalues --- 0.67516 1.17523 1.18463 Eigenvectors required to have negative eigenvalues: R10 R6 R20 D77 D75 1 -0.56863 -0.56813 0.14903 -0.13628 0.13624 R7 R1 R2 D31 D2 1 0.13101 0.13093 -0.12987 -0.11396 0.11390 Angle between quadratic step and forces= 78.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036506 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 0.00005 0.00000 0.00010 0.00010 2.63499 R2 2.63941 0.00006 0.00000 0.00008 0.00008 2.63950 R3 2.07779 -0.00001 0.00000 -0.00006 -0.00006 2.07773 R4 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R5 2.81525 0.00001 0.00000 0.00000 0.00000 2.81524 R6 4.10218 -0.00003 0.00000 -0.00073 -0.00073 4.10145 R7 2.63501 0.00002 0.00000 -0.00003 -0.00003 2.63499 R8 2.08294 0.00001 0.00000 0.00001 0.00001 2.08295 R9 2.81524 0.00003 0.00000 0.00001 0.00001 2.81524 R10 4.10072 -0.00001 0.00000 0.00073 0.00073 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87628 0.00002 0.00000 0.00003 0.00003 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R17 2.81233 -0.00001 0.00000 -0.00006 -0.00006 2.81227 R18 2.66379 0.00000 0.00000 0.00003 0.00003 2.66382 R19 2.30651 -0.00005 0.00000 -0.00004 -0.00004 2.30648 R20 2.66460 0.00005 0.00000 0.00012 0.00012 2.66472 R21 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06467 R22 2.81227 -0.00002 0.00000 0.00001 0.00001 2.81227 R23 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R24 2.66385 -0.00001 0.00000 -0.00003 -0.00003 2.66382 R25 2.30657 -0.00012 0.00000 -0.00010 -0.00010 2.30648 A1 2.06167 -0.00002 0.00000 -0.00015 -0.00015 2.06152 A2 2.10788 -0.00001 0.00000 -0.00009 -0.00009 2.10780 A3 2.10108 0.00003 0.00000 0.00020 0.00020 2.10129 A4 2.10292 -0.00001 0.00000 -0.00011 -0.00011 2.10281 A5 2.08897 0.00002 0.00000 0.00010 0.00010 2.08907 A6 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A7 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A8 1.70278 0.00000 0.00000 -0.00014 -0.00014 1.70263 A9 1.74165 -0.00001 0.00000 0.00018 0.00018 1.74184 A10 2.10294 -0.00001 0.00000 -0.00013 -0.00013 2.10281 A11 2.08874 0.00001 0.00000 0.00033 0.00033 2.08907 A12 1.61880 0.00000 0.00000 -0.00027 -0.00027 1.61852 A13 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A14 1.70258 0.00000 0.00000 0.00005 0.00005 1.70263 A15 1.74231 -0.00002 0.00000 -0.00047 -0.00047 1.74184 A16 2.06142 0.00000 0.00000 0.00010 0.00010 2.06152 A17 2.10121 0.00001 0.00000 0.00008 0.00008 2.10129 A18 2.10797 -0.00002 0.00000 -0.00017 -0.00017 2.10780 A19 1.92412 0.00000 0.00000 0.00003 0.00003 1.92416 A20 1.87294 0.00000 0.00000 0.00006 0.00006 1.87300 A21 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A22 1.85514 0.00000 0.00000 -0.00011 -0.00011 1.85503 A23 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A25 1.98125 0.00001 0.00000 0.00001 0.00001 1.98125 A26 1.92418 -0.00001 0.00000 -0.00002 -0.00002 1.92416 A27 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A28 1.92026 0.00000 0.00000 0.00005 0.00005 1.92031 A29 1.90519 -0.00001 0.00000 -0.00006 -0.00006 1.90514 A30 1.85495 0.00000 0.00000 0.00008 0.00008 1.85503 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.35353 0.00001 0.00000 0.00004 0.00004 2.35357 A33 2.02636 0.00000 0.00000 -0.00004 -0.00004 2.02631 A34 1.73810 0.00000 0.00000 0.00006 0.00006 1.73816 A35 1.87530 0.00000 0.00000 -0.00014 -0.00014 1.87516 A36 1.56428 0.00000 0.00000 -0.00006 -0.00006 1.56423 A37 1.86725 -0.00001 0.00000 0.00001 0.00001 1.86726 A38 2.10162 0.00000 0.00000 -0.00007 -0.00007 2.10155 A39 2.19866 0.00001 0.00000 0.00012 0.00012 2.19878 A40 1.87505 0.00000 0.00000 0.00011 0.00011 1.87516 A41 1.73824 0.00000 0.00000 -0.00008 -0.00008 1.73816 A42 1.56391 0.00000 0.00000 0.00031 0.00031 1.56423 A43 1.86731 -0.00001 0.00000 -0.00005 -0.00005 1.86726 A44 2.19889 0.00000 0.00000 -0.00011 -0.00011 2.19878 A45 2.10158 0.00001 0.00000 -0.00002 -0.00002 2.10155 A46 1.90326 0.00001 0.00000 0.00003 0.00003 1.90330 A47 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A48 2.02633 -0.00001 0.00000 -0.00001 -0.00001 2.02631 A49 1.88351 0.00001 0.00000 0.00000 0.00000 1.88351 D1 -2.94896 0.00000 0.00000 -0.00008 -0.00008 -2.94904 D2 0.59971 -0.00001 0.00000 -0.00004 -0.00004 0.59968 D3 -1.19615 0.00000 0.00000 -0.00027 -0.00027 -1.19642 D4 0.02372 0.00000 0.00000 -0.00030 -0.00030 0.02342 D5 -2.71079 -0.00001 0.00000 -0.00025 -0.00025 -2.71104 D6 1.77653 0.00000 0.00000 -0.00049 -0.00049 1.77605 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.97308 0.00000 0.00000 0.00003 0.00003 2.97312 D9 -2.97335 0.00000 0.00000 0.00023 0.00023 -2.97312 D10 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D11 -0.57330 0.00001 0.00000 -0.00055 -0.00055 -0.57385 D12 -2.73670 0.00000 0.00000 -0.00060 -0.00060 -2.73730 D13 1.53340 0.00000 0.00000 -0.00066 -0.00066 1.53274 D14 2.95717 0.00000 0.00000 -0.00048 -0.00048 2.95669 D15 0.79377 -0.00001 0.00000 -0.00053 -0.00053 0.79324 D16 -1.21932 -0.00001 0.00000 -0.00058 -0.00058 -1.21991 D17 1.15222 0.00001 0.00000 -0.00041 -0.00041 1.15180 D18 -1.01118 0.00000 0.00000 -0.00046 -0.00046 -1.01165 D19 -3.02427 0.00000 0.00000 -0.00052 -0.00052 -3.02479 D20 1.03607 0.00001 0.00000 0.00008 0.00008 1.03615 D21 2.97908 0.00000 0.00000 0.00003 0.00003 2.97911 D22 -1.19552 0.00001 0.00000 0.00006 0.00006 -1.19547 D23 -3.13094 0.00000 0.00000 -0.00005 -0.00005 -3.13099 D24 -1.18793 -0.00001 0.00000 -0.00011 -0.00011 -1.18804 D25 0.92065 0.00000 0.00000 -0.00008 -0.00008 0.92058 D26 -1.07157 0.00000 0.00000 -0.00005 -0.00005 -1.07162 D27 0.87144 -0.00001 0.00000 -0.00010 -0.00010 0.87134 D28 2.98002 -0.00001 0.00000 -0.00007 -0.00007 2.97995 D29 2.94922 0.00000 0.00000 -0.00018 -0.00018 2.94904 D30 -0.02316 0.00000 0.00000 -0.00026 -0.00026 -0.02342 D31 -0.60028 0.00002 0.00000 0.00060 0.00060 -0.59968 D32 2.71052 0.00001 0.00000 0.00052 0.00052 2.71104 D33 1.19647 0.00000 0.00000 -0.00006 -0.00006 1.19642 D34 -1.77591 -0.00001 0.00000 -0.00013 -0.00013 -1.77605 D35 2.73842 -0.00001 0.00000 -0.00112 -0.00112 2.73730 D36 -1.53154 -0.00001 0.00000 -0.00120 -0.00120 -1.53274 D37 0.57499 -0.00001 0.00000 -0.00114 -0.00114 0.57385 D38 -0.79281 0.00000 0.00000 -0.00043 -0.00043 -0.79324 D39 1.22041 0.00000 0.00000 -0.00051 -0.00051 1.21990 D40 -2.95624 0.00000 0.00000 -0.00044 -0.00044 -2.95669 D41 1.01225 0.00000 0.00000 -0.00060 -0.00060 1.01165 D42 3.02547 0.00000 0.00000 -0.00068 -0.00068 3.02479 D43 -1.15119 0.00000 0.00000 -0.00062 -0.00062 -1.15180 D44 -2.97902 0.00000 0.00000 -0.00008 -0.00008 -2.97911 D45 -1.03607 -0.00001 0.00000 -0.00009 -0.00009 -1.03615 D46 1.19548 0.00000 0.00000 -0.00001 -0.00001 1.19547 D47 1.18795 0.00001 0.00000 0.00009 0.00009 1.18804 D48 3.13090 0.00000 0.00000 0.00009 0.00009 3.13099 D49 -0.92074 0.00001 0.00000 0.00016 0.00016 -0.92058 D50 -0.87145 0.00001 0.00000 0.00011 0.00011 -0.87134 D51 1.07151 0.00000 0.00000 0.00011 0.00011 1.07162 D52 -2.98013 0.00001 0.00000 0.00019 0.00019 -2.97995 D53 -0.00104 0.00000 0.00000 0.00104 0.00104 0.00000 D54 2.16449 0.00000 0.00000 0.00105 0.00105 2.16554 D55 -2.08952 0.00000 0.00000 0.00114 0.00114 -2.08838 D56 -2.16655 0.00000 0.00000 0.00101 0.00101 -2.16554 D57 -0.00102 0.00000 0.00000 0.00102 0.00102 0.00000 D58 2.02816 0.00000 0.00000 0.00111 0.00111 2.02927 D59 2.08726 0.00000 0.00000 0.00112 0.00112 2.08838 D60 -2.03040 0.00000 0.00000 0.00113 0.00113 -2.02927 D61 -0.00122 0.00000 0.00000 0.00122 0.00122 0.00000 D62 1.93956 0.00000 0.00000 -0.00032 -0.00032 1.93924 D63 -0.00973 0.00000 0.00000 -0.00019 -0.00019 -0.00992 D64 -2.68122 0.00000 0.00000 -0.00036 -0.00036 -2.68159 D65 -1.20486 0.00000 0.00000 -0.00041 -0.00041 -1.20527 D66 3.12904 0.00000 0.00000 -0.00029 -0.00029 3.12875 D67 0.45754 0.00000 0.00000 -0.00046 -0.00046 0.45709 D68 0.01597 0.00000 0.00000 0.00016 0.00016 0.01613 D69 -3.12339 0.00000 0.00000 0.00023 0.00023 -3.12316 D70 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D71 -1.85318 0.00001 0.00000 0.00013 0.00013 -1.85306 D72 1.79165 0.00001 0.00000 0.00051 0.00051 1.79216 D73 1.85298 0.00000 0.00000 0.00007 0.00007 1.85306 D74 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D75 -2.63850 0.00000 0.00000 0.00053 0.00053 -2.63797 D76 -1.79234 -0.00001 0.00000 0.00019 0.00019 -1.79216 D77 2.63771 0.00000 0.00000 0.00026 0.00026 2.63797 D78 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D79 -1.93912 0.00000 0.00000 -0.00012 -0.00012 -1.93924 D80 1.20531 0.00000 0.00000 -0.00004 -0.00004 1.20527 D81 0.00997 0.00000 0.00000 -0.00005 -0.00005 0.00992 D82 -3.12878 0.00000 0.00000 0.00003 0.00003 -3.12875 D83 2.68202 0.00000 0.00000 -0.00044 -0.00044 2.68159 D84 -0.45673 0.00000 0.00000 -0.00036 -0.00036 -0.45709 D85 -0.01606 0.00000 0.00000 -0.00007 -0.00007 -0.01613 D86 3.12329 0.00000 0.00000 -0.00013 -0.00013 3.12316 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-9.140596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3967 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1708 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,16) 2.17 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R20 R(16,17) 1.41 -DE/DX = 0.0001 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2206 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 118.1251 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7728 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3832 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4887 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6892 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7345 -DE/DX = 0.0 ! ! A7 A(8,2,12) 115.8574 -DE/DX = 0.0 ! ! A8 A(8,2,17) 97.5619 -DE/DX = 0.0 ! ! A9 A(12,2,17) 99.7893 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.4896 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6761 -DE/DX = 0.0 ! ! A12 A(4,3,16) 92.7503 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.8531 -DE/DX = 0.0 ! ! A14 A(7,3,16) 97.5506 -DE/DX = 0.0 ! ! A15 A(9,3,16) 99.8269 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1104 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3904 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7776 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2442 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.3115 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5186 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2917 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0253 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1547 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5172 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.2472 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.3179 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0228 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1596 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2809 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0509 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8473 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.1017 -DE/DX = 0.0 ! ! A34 A(3,16,15) 99.5856 -DE/DX = 0.0 ! ! A35 A(3,16,17) 107.447 -DE/DX = 0.0 ! ! A36 A(3,16,20) 89.6269 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9854 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.414 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9738 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4327 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.5939 -DE/DX = 0.0 ! ! A42 A(2,17,21) 89.6056 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9892 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9873 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4114 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.049 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.8508 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.1 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9169 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -168.9629 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.3611 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -68.5343 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.3593 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.3167 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 101.7878 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3452 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3604 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0161 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.8475 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -156.8011 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 87.8573 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.4331 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.4795 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.8621 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 66.0171 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -57.9365 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -173.2782 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 59.3625 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 170.6887 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -68.4985 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) -179.3895 -DE/DX = 0.0 ! ! D24 D(8,2,17,18) -68.0632 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) 52.7496 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -61.3965 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 49.9298 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 170.7426 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 168.978 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.3272 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -34.3934 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 155.3014 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 68.5529 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -101.7523 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 156.8999 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -87.7508 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.9443 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -45.4247 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.9246 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.3803 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 57.9975 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 173.3467 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -65.9581 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -170.6853 -DE/DX = 0.0 ! ! D45 D(4,3,16,17) -59.3622 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 68.4959 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 68.0644 -DE/DX = 0.0 ! ! D48 D(7,3,16,17) 179.3875 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -52.7544 -DE/DX = 0.0 ! ! D50 D(9,3,16,15) -49.9303 -DE/DX = 0.0 ! ! D51 D(9,3,16,17) 61.3928 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) -170.749 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0594 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 124.0161 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.7207 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -124.1339 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0584 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2048 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.5912 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3333 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.07 -DE/DX = 0.0 ! ! D62 D(19,15,16,3) 111.1286 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.5575 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6227 -DE/DX = 0.0 ! ! D65 D(22,15,16,3) -69.0334 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.2805 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 26.2153 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.915 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -178.9571 -DE/DX = 0.0 ! ! D70 D(3,16,17,2) -0.0033 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) -106.1796 -DE/DX = 0.0 ! ! D72 D(3,16,17,21) 102.6539 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 106.1681 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0083 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.1748 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) -102.6938 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1298 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0366 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) -111.1034 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) 69.0593 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5715 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.2657 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.6686 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -26.1687 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9202 -DE/DX = 0.0 ! ! 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EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 11:42:21 2013.