Entering Link 1 = C:\G09W\l1.exe PID= 4268. 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 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS 2_opt_berney_SE_AM1.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; --------------------- TS2_opt_berney_SE_AM1 --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.42457 -0.09835 0.18693 C -0.42552 -1.49555 0.18571 C -0.88179 -2.15297 -0.95464 C -1.97891 -1.55594 -1.76805 C -1.97875 -0.03293 -1.76573 C -0.88019 0.56144 -0.9523 O 0.60971 -1.00554 -4.68965 C 0.53619 -0.14169 -2.49444 C 0.6673 -1.54027 -2.39162 C 0.50552 0.18703 -3.94664 O 0.42289 1.21935 -4.5926 C 0.71783 -2.07617 -3.78011 O 0.83608 -3.18861 -4.26827 H 0.88777 0.59385 -1.76653 H 1.13753 -2.08507 -1.569 H -1.92826 -1.93724 -2.8225 H -2.95413 -1.92452 -1.34235 H -1.93 0.35168 -2.81905 H -2.95314 0.33442 -1.33701 H -0.73194 -3.23992 -1.06073 H 0.06999 -2.05237 0.99553 H 0.07207 0.45643 0.99744 H -0.7291 1.64839 -1.0567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4906 calculate D2E/DX2 analytically ! ! R7 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4906 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(6,8) 2.2088 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.409 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.409 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.4893 calculate D2E/DX2 analytically ! ! R21 R(8,14) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.093 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2081 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.3315 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 120.7348 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2187 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 120.3295 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 120.729 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9168 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 99.9405 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 119.9718 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 92.8822 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 116.2624 calculate D2E/DX2 analytically ! ! A12 A(9,3,20) 96.6629 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5553 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 110.0828 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 107.4598 calculate D2E/DX2 analytically ! ! A16 A(5,4,16) 109.9463 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 109.0758 calculate D2E/DX2 analytically ! ! A18 A(16,4,17) 106.4406 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5569 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 109.9522 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.0681 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 110.0891 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 107.4502 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 106.4437 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.8977 calculate D2E/DX2 analytically ! ! A26 A(1,6,8) 102.1495 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 119.9745 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 87.975 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 116.264 calculate D2E/DX2 analytically ! ! A30 A(8,6,23) 99.1997 calculate D2E/DX2 analytically ! ! A31 A(10,7,12) 107.9638 calculate D2E/DX2 analytically ! ! A32 A(6,8,9) 108.955 calculate D2E/DX2 analytically ! ! A33 A(6,8,10) 126.6797 calculate D2E/DX2 analytically ! ! A34 A(6,8,14) 61.7733 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 106.9943 calculate D2E/DX2 analytically ! ! A36 A(9,8,14) 126.1368 calculate D2E/DX2 analytically ! ! A37 A(10,8,14) 120.4989 calculate D2E/DX2 analytically ! ! A38 A(3,9,8) 104.9916 calculate D2E/DX2 analytically ! ! A39 A(3,9,12) 122.1868 calculate D2E/DX2 analytically ! ! A40 A(3,9,15) 70.8835 calculate D2E/DX2 analytically ! ! A41 A(8,9,12) 107.0038 calculate D2E/DX2 analytically ! ! A42 A(8,9,15) 126.1527 calculate D2E/DX2 analytically ! ! A43 A(12,9,15) 120.5157 calculate D2E/DX2 analytically ! ! A44 A(7,10,8) 109.0188 calculate D2E/DX2 analytically ! ! A45 A(7,10,11) 116.2186 calculate D2E/DX2 analytically ! ! A46 A(8,10,11) 134.7603 calculate D2E/DX2 analytically ! ! A47 A(7,12,9) 109.0163 calculate D2E/DX2 analytically ! ! A48 A(7,12,13) 116.2188 calculate D2E/DX2 analytically ! ! A49 A(9,12,13) 134.7627 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0103 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 170.3415 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -170.3035 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) 0.0278 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.7332 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -60.9755 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,23) -169.213 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,5) -155.9938 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,8) 109.2976 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,23) 1.06 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.7002 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 65.4917 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 169.2043 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,4) 156.0088 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,9) -104.7993 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,20) -1.0867 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.1762 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,16) 155.9304 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) -88.5455 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -71.026 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,16) 52.7283 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,17) 168.2524 calculate D2E/DX2 analytically ! ! D23 D(20,3,4,5) -169.9073 calculate D2E/DX2 analytically ! ! D24 D(20,3,4,16) -46.1531 calculate D2E/DX2 analytically ! ! D25 D(20,3,4,17) 69.371 calculate D2E/DX2 analytically ! ! D26 D(2,3,9,8) -63.6032 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,12) 174.6433 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,15) 60.0079 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,8) 57.4483 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,12) -64.3052 calculate D2E/DX2 analytically ! ! D31 D(4,3,9,15) -178.9406 calculate D2E/DX2 analytically ! ! D32 D(20,3,9,8) 174.3163 calculate D2E/DX2 analytically ! ! D33 D(20,3,9,12) 52.5628 calculate D2E/DX2 analytically ! ! D34 D(20,3,9,15) -62.0726 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0937 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,18) 123.9361 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -119.6972 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -123.7349 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,18) 0.1076 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,19) 116.4742 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 119.9011 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) -116.2564 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) 0.1102 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.3224 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 70.539 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 169.8008 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,1) -156.0904 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,8) -53.229 calculate D2E/DX2 analytically ! ! D49 D(18,5,6,23) 46.0328 calculate D2E/DX2 analytically ! ! D50 D(19,5,6,1) 88.3838 calculate D2E/DX2 analytically ! ! D51 D(19,5,6,8) -168.7547 calculate D2E/DX2 analytically ! ! D52 D(19,5,6,23) -69.493 calculate D2E/DX2 analytically ! ! D53 D(1,6,8,9) 47.1509 calculate D2E/DX2 analytically ! ! D54 D(1,6,8,10) 177.0282 calculate D2E/DX2 analytically ! ! D55 D(1,6,8,14) -74.4043 calculate D2E/DX2 analytically ! ! D56 D(5,6,8,9) -73.0199 calculate D2E/DX2 analytically ! ! D57 D(5,6,8,10) 56.8574 calculate D2E/DX2 analytically ! ! D58 D(5,6,8,14) 165.4249 calculate D2E/DX2 analytically ! ! D59 D(23,6,8,9) 170.6956 calculate D2E/DX2 analytically ! ! D60 D(23,6,8,10) -59.427 calculate D2E/DX2 analytically ! ! D61 D(23,6,8,14) 49.1405 calculate D2E/DX2 analytically ! ! D62 D(12,7,10,8) -0.5419 calculate D2E/DX2 analytically ! ! D63 D(12,7,10,11) 178.9852 calculate D2E/DX2 analytically ! ! D64 D(10,7,12,9) 0.5455 calculate D2E/DX2 analytically ! ! D65 D(10,7,12,13) -179.0014 calculate D2E/DX2 analytically ! ! D66 D(6,8,9,3) 8.7584 calculate D2E/DX2 analytically ! ! D67 D(6,8,9,12) 139.9478 calculate D2E/DX2 analytically ! ! D68 D(6,8,9,15) -68.2844 calculate D2E/DX2 analytically ! ! D69 D(10,8,9,3) -131.1836 calculate D2E/DX2 analytically ! ! D70 D(10,8,9,12) 0.0058 calculate D2E/DX2 analytically ! ! D71 D(10,8,9,15) 151.7736 calculate D2E/DX2 analytically ! ! D72 D(14,8,9,3) 77.1401 calculate D2E/DX2 analytically ! ! D73 D(14,8,9,12) -151.6704 calculate D2E/DX2 analytically ! ! D74 D(14,8,9,15) 0.0973 calculate D2E/DX2 analytically ! ! D75 D(6,8,10,7) -130.2993 calculate D2E/DX2 analytically ! ! D76 D(6,8,10,11) 50.2982 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,7) 0.3294 calculate D2E/DX2 analytically ! ! D78 D(9,8,10,11) -179.0731 calculate D2E/DX2 analytically ! ! D79 D(14,8,10,7) 153.925 calculate D2E/DX2 analytically ! ! D80 D(14,8,10,11) -25.4774 calculate D2E/DX2 analytically ! ! D81 D(3,9,12,7) 120.4645 calculate D2E/DX2 analytically ! ! D82 D(3,9,12,13) -60.108 calculate D2E/DX2 analytically ! ! D83 D(8,9,12,7) -0.3392 calculate D2E/DX2 analytically ! ! D84 D(8,9,12,13) 179.0882 calculate D2E/DX2 analytically ! ! D85 D(15,9,12,7) -154.02 calculate D2E/DX2 analytically ! ! D86 D(15,9,12,13) 25.4074 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 -0.424573 -0.098351 0.186926 2 6 0 -0.425524 -1.495546 0.185715 3 6 0 -0.881788 -2.152966 -0.954638 4 6 0 -1.978910 -1.555935 -1.768045 5 6 0 -1.978753 -0.032927 -1.765725 6 6 0 -0.880186 0.561436 -0.952304 7 8 0 0.609712 -1.005544 -4.689652 8 6 0 0.536192 -0.141695 -2.494437 9 6 0 0.667302 -1.540270 -2.391622 10 6 0 0.505521 0.187026 -3.946639 11 8 0 0.422886 1.219348 -4.592601 12 6 0 0.717831 -2.076173 -3.780108 13 8 0 0.836084 -3.188607 -4.268266 14 1 0 0.887774 0.593847 -1.766530 15 1 0 1.137525 -2.085072 -1.568998 16 1 0 -1.928258 -1.937237 -2.822502 17 1 0 -2.954129 -1.924517 -1.342354 18 1 0 -1.930003 0.351677 -2.819047 19 1 0 -2.953135 0.334417 -1.337010 20 1 0 -0.731939 -3.239923 -1.060731 21 1 0 0.069985 -2.052372 0.995527 22 1 0 0.072074 0.456427 0.997445 23 1 0 -0.729102 1.648386 -1.056705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397196 0.000000 3 C 2.394506 1.393119 0.000000 4 C 2.891787 2.496764 1.490555 0.000000 5 C 2.496518 2.891347 2.521063 1.523010 0.000000 6 C 1.393107 2.394364 2.714404 2.521090 1.490561 7 O 5.066929 5.008095 4.182283 3.942041 4.024361 8 C 2.848624 3.152939 2.902906 2.975477 2.620648 9 C 3.149640 2.799809 2.200000 2.718737 3.108928 10 C 4.246513 4.557876 4.043793 3.735851 3.313062 11 O 5.029751 5.560822 5.129274 4.631300 3.915008 12 C 4.577579 4.167990 3.247763 3.404623 3.937531 13 O 5.566658 4.929103 3.873470 4.103768 4.913688 14 H 2.453036 3.146677 3.366824 3.583218 2.934250 15 H 3.077415 2.422743 2.111794 3.167298 3.736467 16 H 3.833957 3.391558 2.151872 1.122423 2.178467 17 H 3.474512 2.985440 2.120639 1.126107 2.169957 18 H 3.391861 3.834616 3.293632 2.178527 1.122401 19 H 2.983839 3.472214 3.259411 2.169870 1.126126 20 H 3.394201 2.165726 1.102355 2.211571 3.512319 21 H 2.171779 1.100628 2.172357 3.475882 3.987481 22 H 1.100625 2.171798 3.395498 3.987991 3.475696 23 H 2.165744 3.394123 3.805787 3.512222 2.211595 6 7 8 9 10 6 C 0.000000 7 O 4.317754 0.000000 8 C 2.208777 2.360214 0.000000 9 C 2.980525 2.360126 1.408466 0.000000 10 C 3.320604 1.408952 1.489257 2.329765 0.000000 11 O 3.922067 2.234830 2.503511 3.538297 1.220568 12 C 4.184151 1.408974 2.329839 1.489174 2.279227 13 O 5.291882 2.234855 3.538372 2.503456 3.406994 14 H 1.946715 3.343653 1.092923 2.234683 2.250444 15 H 3.384594 3.344017 2.234895 1.092991 3.348885 16 H 3.292334 3.285666 3.066775 2.660859 3.420447 17 H 3.260880 4.974925 4.085106 3.789904 4.817685 18 H 2.151940 3.433856 2.535922 3.241628 2.688931 19 H 2.120532 5.072434 3.706983 4.211202 4.335226 20 H 3.805794 4.467835 3.641798 2.572540 4.647983 21 H 3.395418 5.805896 4.005982 3.477329 5.443308 22 H 2.172405 5.896565 3.573009 3.978299 4.970353 23 H 1.102355 4.694047 2.621532 3.728200 3.465774 11 12 13 14 15 11 O 0.000000 12 C 3.406992 0.000000 13 O 4.439143 1.220570 0.000000 14 H 2.931561 3.348490 4.535230 0.000000 15 H 4.535645 2.250606 2.931672 2.697777 0.000000 16 H 4.315687 2.817464 3.361213 3.930840 3.315442 17 H 5.643777 4.410095 4.952232 4.613275 4.101071 18 H 3.071552 3.718752 4.720708 3.017666 4.112189 19 H 4.772786 5.025501 5.946607 3.873548 4.758282 20 H 5.804552 3.294109 3.570659 4.221305 2.255419 21 H 6.485050 4.819436 5.439252 3.911549 2.778039 22 H 5.652763 5.445739 6.449627 2.885100 3.765771 23 H 3.743489 4.835585 6.013355 2.056743 4.205407 16 17 18 19 20 16 H 0.000000 17 H 1.800947 0.000000 18 H 2.288917 2.900089 0.000000 19 H 2.901287 2.258940 1.800980 0.000000 20 H 2.496399 2.597640 4.174521 4.217339 0.000000 21 H 4.310867 3.824566 4.932584 4.502971 2.506304 22 H 4.931829 4.505713 4.311020 3.823148 4.306452 23 H 4.172853 4.218765 2.495890 2.598348 4.888312 21 22 23 21 H 0.000000 22 H 2.508800 0.000000 23 H 4.306485 2.506428 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 2.517867 0.492409 -0.889492 2 6 0 2.420966 -0.890437 -0.714839 3 6 0 1.510866 -1.373817 0.222628 4 6 0 1.239548 -0.596141 1.464949 5 6 0 1.346437 0.911190 1.274989 6 6 0 1.699198 1.312733 -0.116447 7 8 0 -2.420996 0.049918 0.152429 8 6 0 -0.321096 0.665788 -0.731727 9 6 0 -0.374882 -0.741580 -0.717709 10 6 0 -1.616994 1.156365 -0.185952 11 8 0 -2.105218 2.257738 0.010008 12 6 0 -1.703948 -1.121092 -0.163459 13 8 0 -2.274465 -2.177959 0.054105 14 1 0 0.257771 1.281780 -1.424510 15 1 0 0.155835 -1.413926 -1.396619 16 1 0 0.227139 -0.860005 1.871445 17 1 0 1.989032 -0.923601 2.239004 18 1 0 0.388534 1.405525 1.587781 19 1 0 2.149014 1.311802 1.955827 20 1 0 1.279714 -2.450974 0.261193 21 1 0 2.929140 -1.575457 -1.410460 22 1 0 3.102747 0.907572 -1.724315 23 1 0 1.618735 2.387199 -0.349327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2821234 0.7269311 0.5676810 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2744969003 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) = -0.221072035162E-01 A.U. after 17 cycles Convg = 0.5030D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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=1.28D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.73D-03 Max=3.50D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.49D-04 Max=7.15D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.94D-05 Max=4.39D-04 LinEq1: Iter= 5 NonCon= 52 RMS=6.28D-06 Max=9.29D-05 LinEq1: Iter= 6 NonCon= 7 RMS=1.29D-06 Max=1.40D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.30D-07 Max=4.16D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 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 -- -1.55275 -1.46443 -1.44894 -1.37506 -1.23783 Alpha occ. eigenvalues -- -1.18836 -1.18088 -0.97759 -0.88929 -0.87649 Alpha occ. eigenvalues -- -0.83870 -0.81066 -0.68240 -0.66389 -0.65685 Alpha occ. eigenvalues -- -0.65030 -0.62954 -0.59572 -0.59318 -0.57165 Alpha occ. eigenvalues -- -0.55857 -0.55073 -0.55015 -0.52967 -0.52123 Alpha occ. eigenvalues -- -0.46955 -0.46535 -0.45769 -0.45492 -0.44336 Alpha occ. eigenvalues -- -0.43470 -0.43133 -0.38258 -0.32784 Alpha virt. eigenvalues -- -0.05389 -0.02166 0.03048 0.04789 0.05982 Alpha virt. eigenvalues -- 0.06059 0.08649 0.09953 0.11798 0.11969 Alpha virt. eigenvalues -- 0.12495 0.12939 0.13174 0.13424 0.13911 Alpha virt. eigenvalues -- 0.14433 0.14864 0.14976 0.15677 0.15933 Alpha virt. eigenvalues -- 0.15963 0.16574 0.17838 0.18421 0.18995 Alpha virt. eigenvalues -- 0.19363 0.22049 0.22404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146852 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134222 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119502 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.257582 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.196428 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.173256 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678035 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.248442 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.679751 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 O 6.246100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807882 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.815047 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.906396 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904997 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902785 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866339 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861363 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.860884 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867485 Mulliken atomic charges: 1 1 C -0.161754 2 C -0.146852 3 C -0.129432 4 C -0.134222 5 C -0.134061 6 C -0.119502 7 O -0.257582 8 C -0.196428 9 C -0.173256 10 C 0.321965 11 O -0.248442 12 C 0.320249 13 O -0.246100 14 H 0.192118 15 H 0.184953 16 H 0.093604 17 H 0.098597 18 H 0.095003 19 H 0.097215 20 H 0.133661 21 H 0.138637 22 H 0.139116 23 H 0.132515 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022638 2 C -0.008216 3 C 0.004230 4 C 0.057979 5 C 0.058157 6 C 0.013012 7 O -0.257582 8 C -0.004309 9 C 0.011696 10 C 0.321965 11 O -0.248442 12 C 0.320249 13 O -0.246100 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.161754 2 C -0.146852 3 C -0.129432 4 C -0.134222 5 C -0.134061 6 C -0.119502 7 O -0.257582 8 C -0.196428 9 C -0.173256 10 C 0.321965 11 O -0.248442 12 C 0.320249 13 O -0.246100 14 H 0.192118 15 H 0.184953 16 H 0.093604 17 H 0.098597 18 H 0.095003 19 H 0.097215 20 H 0.133661 21 H 0.138637 22 H 0.139116 23 H 0.132515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022638 2 C -0.008216 3 C 0.004230 4 C 0.057979 5 C 0.058157 6 C 0.013012 7 O -0.257582 8 C -0.004309 9 C 0.011696 10 C 0.321965 11 O -0.248442 12 C 0.320249 13 O -0.246100 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3457 Y= -0.1450 Z= -1.4825 Tot= 5.5493 N-N= 4.602744969003D+02 E-N=-8.227480318599D+02 KE=-4.692086107731D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.623 -0.608 122.183 -18.218 -1.637 44.567 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 -0.002840687 0.023404771 -0.016514040 2 6 -0.003680060 -0.022688247 -0.015970226 3 6 -0.023000633 -0.002271274 0.025062023 4 6 0.001902931 -0.000330672 -0.000441056 5 6 0.000135816 0.000103006 -0.000429906 6 6 -0.028869935 -0.000321357 0.031414671 7 8 0.001926586 -0.000025539 0.001212585 8 6 0.039084165 -0.031384907 -0.007069706 9 6 0.023102811 0.033958275 -0.005069309 10 6 -0.013824444 0.002043657 0.000079041 11 8 0.001225297 -0.002332253 0.002017296 12 6 -0.012563193 -0.004581446 -0.001014937 13 8 0.000779955 0.003134319 0.001798718 14 1 0.011198013 0.002084764 -0.007504265 15 1 0.007376436 -0.001751886 -0.004889992 16 1 0.000099556 -0.000153580 -0.000127894 17 1 0.000188210 -0.000054026 0.000244378 18 1 -0.000633864 0.000532923 -0.000394498 19 1 0.000021439 0.000012085 0.000289304 20 1 -0.000919105 0.000266727 -0.000453253 21 1 0.000323992 0.000463233 -0.000913445 22 1 0.000217937 -0.000489608 -0.001005344 23 1 -0.001251223 0.000381034 -0.000320144 ------------------------------------------------------------------- Cartesian Forces: Max 0.039084165 RMS 0.011766380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032241286 RMS 0.005175685 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 --- -0.05263 0.00171 0.00247 0.00570 0.00655 Eigenvalues --- 0.01051 0.01240 0.01292 0.01342 0.01640 Eigenvalues --- 0.01830 0.02150 0.02222 0.02595 0.02968 Eigenvalues --- 0.03337 0.03484 0.03548 0.03673 0.03802 Eigenvalues --- 0.03899 0.04403 0.04891 0.05004 0.05998 Eigenvalues --- 0.06702 0.07470 0.07762 0.07946 0.08236 Eigenvalues --- 0.09324 0.10412 0.11097 0.11193 0.12128 Eigenvalues --- 0.13170 0.15164 0.16540 0.17680 0.24537 Eigenvalues --- 0.30549 0.31456 0.31708 0.32106 0.33331 Eigenvalues --- 0.33782 0.35202 0.35221 0.35552 0.36169 Eigenvalues --- 0.36886 0.37978 0.38510 0.38648 0.40465 Eigenvalues --- 0.41114 0.43290 0.50544 0.53229 0.61463 Eigenvalues --- 0.67878 1.17374 1.18345 Eigenvectors required to have negative eigenvalues: R7 R15 D72 D68 A34 1 0.50053 0.47584 -0.23594 0.23474 -0.18962 A40 D73 D71 D79 A28 1 -0.17353 -0.13417 0.12400 0.11486 -0.11268 RFO step: Lambda0=7.112830639D-03 Lambda=-3.48985231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.06359306 RMS(Int)= 0.00361959 Iteration 2 RMS(Cart)= 0.00442959 RMS(Int)= 0.00232050 Iteration 3 RMS(Cart)= 0.00002795 RMS(Int)= 0.00232046 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00232046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 0.01626 0.00000 0.01674 0.01454 2.65486 R2 2.63259 -0.01845 0.00000 -0.01705 -0.01792 2.61467 R3 2.07988 -0.00089 0.00000 -0.00115 -0.00115 2.07873 R4 2.63261 -0.01763 0.00000 -0.01518 -0.01641 2.61621 R5 2.07989 -0.00076 0.00000 -0.00119 -0.00119 2.07870 R6 2.81674 -0.00133 0.00000 -0.00026 -0.00025 2.81649 R7 4.15740 0.02522 0.00000 0.00891 0.00924 4.16664 R8 2.08315 -0.00034 0.00000 -0.00082 -0.00082 2.08232 R9 2.87807 0.00027 0.00000 -0.00043 -0.00093 2.87714 R10 2.12107 0.00018 0.00000 0.00120 0.00120 2.12228 R11 2.12803 -0.00005 0.00000 -0.00041 -0.00041 2.12762 R12 2.81675 0.00028 0.00000 -0.00113 -0.00153 2.81522 R13 2.12103 0.00053 0.00000 0.00138 0.00138 2.12241 R14 2.12807 0.00010 0.00000 -0.00023 -0.00023 2.12784 R15 4.17398 0.03224 0.00000 0.03159 0.03290 4.20689 R16 2.08315 0.00023 0.00000 -0.00182 -0.00182 2.08133 R17 2.66253 -0.00087 0.00000 0.00448 0.00185 2.66438 R18 2.66258 -0.00082 0.00000 0.00269 -0.00067 2.66191 R19 2.66161 -0.02233 0.00000 -0.02492 -0.01858 2.64304 R20 2.81429 -0.00253 0.00000 -0.00322 -0.00154 2.81275 R21 2.06533 0.00001 0.00000 0.00462 0.00462 2.06995 R22 2.81413 -0.00072 0.00000 0.00068 0.00119 2.81532 R23 2.06545 0.00037 0.00000 0.00298 0.00298 2.06843 R24 2.30654 -0.00312 0.00000 -0.00232 -0.00232 2.30422 R25 2.30654 -0.00350 0.00000 -0.00232 -0.00232 2.30422 A1 2.06312 0.00028 0.00000 0.00390 0.00371 2.06683 A2 2.10018 0.00006 0.00000 -0.00407 -0.00401 2.09617 A3 2.10722 -0.00024 0.00000 0.00190 0.00197 2.10919 A4 2.06331 0.00044 0.00000 0.00201 0.00145 2.06475 A5 2.10015 -0.00009 0.00000 -0.00319 -0.00293 2.09722 A6 2.10712 -0.00026 0.00000 0.00246 0.00271 2.10983 A7 2.09294 0.00005 0.00000 -0.00058 0.00060 2.09354 A8 1.74429 -0.00361 0.00000 -0.05279 -0.05218 1.69211 A9 2.09390 0.00115 0.00000 0.01229 0.01148 2.10538 A10 1.62110 0.00224 0.00000 0.04068 0.04051 1.66161 A11 2.02916 -0.00082 0.00000 -0.00907 -0.00946 2.01970 A12 1.68709 0.00047 0.00000 0.00702 0.00687 1.69396 A13 1.98191 0.00051 0.00000 0.00435 0.00373 1.98564 A14 1.92131 -0.00018 0.00000 -0.00483 -0.00455 1.91676 A15 1.87553 -0.00038 0.00000 -0.00018 -0.00009 1.87544 A16 1.91892 -0.00011 0.00000 -0.00072 -0.00036 1.91856 A17 1.90373 -0.00002 0.00000 -0.00060 -0.00060 1.90313 A18 1.85774 0.00015 0.00000 0.00192 0.00183 1.85957 A19 1.98194 -0.00012 0.00000 0.00193 0.00086 1.98280 A20 1.91903 -0.00013 0.00000 -0.00009 0.00063 1.91966 A21 1.90360 0.00036 0.00000 0.00009 -0.00001 1.90359 A22 1.92142 0.00027 0.00000 -0.00428 -0.00405 1.91737 A23 1.87536 -0.00023 0.00000 0.00114 0.00155 1.87691 A24 1.85779 -0.00015 0.00000 0.00126 0.00110 1.85890 A25 2.09261 0.00017 0.00000 0.00096 0.00220 2.09480 A26 1.78285 -0.00474 0.00000 -0.05786 -0.05689 1.72596 A27 2.09395 0.00122 0.00000 0.01198 0.01058 2.10453 A28 1.53545 0.00300 0.00000 0.05156 0.05170 1.58715 A29 2.02919 -0.00104 0.00000 -0.00770 -0.00769 2.02150 A30 1.73136 0.00098 0.00000 -0.00469 -0.00538 1.72598 A31 1.88432 -0.00284 0.00000 0.00112 -0.00009 1.88424 A32 1.90162 -0.00076 0.00000 -0.00666 -0.00962 1.89200 A33 2.21098 -0.01093 0.00000 -0.13054 -0.13640 2.07458 A34 1.07815 0.00990 0.00000 0.15339 0.15637 1.23451 A35 1.86740 0.00474 0.00000 0.00952 0.00496 1.87236 A36 2.20150 0.00082 0.00000 0.00288 -0.00157 2.19994 A37 2.10310 -0.00510 0.00000 -0.01482 -0.00578 2.09732 A38 1.83245 0.00234 0.00000 0.01551 0.01539 1.84784 A39 2.13256 -0.01036 0.00000 -0.13614 -0.14143 1.99113 A40 1.23715 0.00643 0.00000 0.11972 0.12163 1.35878 A41 1.86757 0.00176 0.00000 0.00282 0.00228 1.86985 A42 2.20178 0.00128 0.00000 -0.00084 -0.00569 2.19609 A43 2.10340 -0.00254 0.00000 -0.00408 0.00145 2.10484 A44 1.90274 -0.00233 0.00000 -0.00805 -0.00418 1.89856 A45 2.02840 0.00168 0.00000 0.00200 0.00005 2.02845 A46 2.35201 0.00065 0.00000 0.00610 0.00416 2.35617 A47 1.90269 -0.00130 0.00000 -0.00517 -0.00303 1.89967 A48 2.02840 0.00117 0.00000 0.00246 0.00137 2.02978 A49 2.35205 0.00013 0.00000 0.00272 0.00166 2.35371 D1 0.00018 -0.00002 0.00000 0.00274 0.00281 0.00299 D2 2.97302 0.00051 0.00000 0.01145 0.01148 2.98450 D3 -2.97236 -0.00062 0.00000 -0.00891 -0.00886 -2.98122 D4 0.00048 -0.00009 0.00000 -0.00020 -0.00019 0.00029 D5 0.58875 -0.00128 0.00000 -0.01388 -0.01367 0.57509 D6 -1.06422 -0.00204 0.00000 -0.04074 -0.04122 -1.10544 D7 -2.95332 -0.00054 0.00000 -0.00074 -0.00062 -2.95394 D8 -2.72260 -0.00064 0.00000 -0.00278 -0.00250 -2.72511 D9 1.90760 -0.00141 0.00000 -0.02964 -0.03005 1.87755 D10 0.01850 0.00009 0.00000 0.01036 0.01055 0.02905 D11 -0.58818 0.00128 0.00000 0.01127 0.01114 -0.57704 D12 1.14305 0.00175 0.00000 0.02704 0.02732 1.17036 D13 2.95317 0.00038 0.00000 0.00580 0.00572 2.95889 D14 2.72287 0.00073 0.00000 0.00309 0.00297 2.72584 D15 -1.82909 0.00120 0.00000 0.01887 0.01915 -1.80995 D16 -0.01897 -0.00017 0.00000 -0.00237 -0.00245 -0.02142 D17 0.56158 -0.00136 0.00000 -0.01242 -0.01239 0.54919 D18 2.72150 -0.00127 0.00000 -0.01390 -0.01365 2.70785 D19 -1.54541 -0.00140 0.00000 -0.01425 -0.01391 -1.55932 D20 -1.23964 0.00149 0.00000 0.02487 0.02410 -1.21554 D21 0.92028 0.00158 0.00000 0.02339 0.02284 0.94312 D22 2.93656 0.00146 0.00000 0.02304 0.02258 2.95914 D23 -2.96544 -0.00007 0.00000 -0.00248 -0.00269 -2.96813 D24 -0.80552 0.00002 0.00000 -0.00396 -0.00395 -0.80947 D25 1.21075 -0.00010 0.00000 -0.00431 -0.00421 1.20655 D26 -1.11009 -0.00095 0.00000 -0.00700 -0.00695 -1.11704 D27 3.04810 0.00181 0.00000 0.07097 0.06633 3.11444 D28 1.04733 0.00044 0.00000 -0.00068 0.00235 1.04968 D29 1.00266 -0.00096 0.00000 -0.00672 -0.00656 0.99610 D30 -1.12234 0.00180 0.00000 0.07126 0.06672 -1.05562 D31 -3.12310 0.00043 0.00000 -0.00039 0.00273 -3.12037 D32 3.04239 -0.00139 0.00000 -0.00873 -0.00832 3.03408 D33 0.91739 0.00138 0.00000 0.06924 0.06497 0.98236 D34 -1.08337 0.00000 0.00000 -0.00241 0.00098 -1.08239 D35 0.00163 0.00000 0.00000 0.00106 0.00119 0.00282 D36 2.16309 0.00016 0.00000 -0.00321 -0.00301 2.16008 D37 -2.08911 0.00011 0.00000 -0.00169 -0.00133 -2.09044 D38 -2.15958 -0.00005 0.00000 0.00479 0.00472 -2.15486 D39 0.00188 0.00011 0.00000 0.00051 0.00052 0.00240 D40 2.03286 0.00006 0.00000 0.00203 0.00220 2.03506 D41 2.09267 -0.00016 0.00000 0.00323 0.00307 2.09574 D42 -2.02906 0.00000 0.00000 -0.00105 -0.00113 -2.03019 D43 0.00192 -0.00005 0.00000 0.00047 0.00055 0.00248 D44 -0.56413 0.00119 0.00000 0.01164 0.01155 -0.55259 D45 1.23114 -0.00254 0.00000 -0.02524 -0.02383 1.20730 D46 2.96358 -0.00001 0.00000 -0.00534 -0.00486 2.95872 D47 -2.72429 0.00125 0.00000 0.01363 0.01320 -2.71109 D48 -0.92902 -0.00248 0.00000 -0.02324 -0.02218 -0.95120 D49 0.80342 0.00005 0.00000 -0.00334 -0.00321 0.80022 D50 1.54259 0.00141 0.00000 0.01374 0.01315 1.55574 D51 -2.94533 -0.00232 0.00000 -0.02314 -0.02223 -2.96756 D52 -1.21288 0.00022 0.00000 -0.00323 -0.00326 -1.21614 D53 0.82294 0.00222 0.00000 0.04310 0.04201 0.86495 D54 3.08973 -0.00264 0.00000 -0.08928 -0.08254 3.00718 D55 -1.29860 0.00024 0.00000 0.02578 0.02154 -1.27706 D56 -1.27444 0.00176 0.00000 0.03521 0.03449 -1.23994 D57 0.99235 -0.00310 0.00000 -0.09717 -0.09006 0.90229 D58 2.88721 -0.00021 0.00000 0.01789 0.01402 2.90123 D59 2.97920 0.00229 0.00000 0.03479 0.03373 3.01293 D60 -1.03720 -0.00257 0.00000 -0.09759 -0.09082 -1.12802 D61 0.85766 0.00032 0.00000 0.01747 0.01326 0.87092 D62 -0.00946 0.00214 0.00000 0.02484 0.02322 0.01376 D63 3.12388 0.00221 0.00000 0.03027 0.02748 -3.13183 D64 0.00952 -0.00197 0.00000 -0.02089 -0.01908 -0.00956 D65 -3.12416 -0.00147 0.00000 -0.02238 -0.02016 3.13887 D66 0.15286 -0.00119 0.00000 -0.01686 -0.01688 0.13599 D67 2.44255 -0.01121 0.00000 -0.17091 -0.17527 2.26728 D68 -1.19179 -0.01092 0.00000 -0.17626 -0.17844 -1.37022 D69 -2.28959 0.01029 0.00000 0.16033 0.16508 -2.12450 D70 0.00010 0.00027 0.00000 0.00628 0.00669 0.00680 D71 2.64895 0.00055 0.00000 0.00093 0.00352 2.65247 D72 1.34635 0.01067 0.00000 0.16938 0.17135 1.51770 D73 -2.64715 0.00065 0.00000 0.01533 0.01296 -2.63419 D74 0.00170 0.00094 0.00000 0.00997 0.00979 0.01149 D75 -2.27415 0.00525 0.00000 0.11559 0.10928 -2.16487 D76 0.87787 0.00516 0.00000 0.10878 0.10393 0.98179 D77 0.00575 -0.00147 0.00000 -0.01937 -0.01866 -0.01291 D78 -3.12541 -0.00157 0.00000 -0.02618 -0.02402 3.13375 D79 2.68650 -0.00004 0.00000 -0.02232 -0.02330 2.66320 D80 -0.44467 -0.00013 0.00000 -0.02914 -0.02866 -0.47333 D81 2.10250 -0.00170 0.00000 -0.06668 -0.06203 2.04047 D82 -1.04908 -0.00232 0.00000 -0.06482 -0.06068 -1.10976 D83 -0.00592 0.00102 0.00000 0.00874 0.00737 0.00145 D84 3.12568 0.00040 0.00000 0.01060 0.00873 3.13440 D85 -2.68816 -0.00045 0.00000 0.01278 0.01278 -2.67537 D86 0.44344 -0.00107 0.00000 0.01465 0.01413 0.45758 Item Value Threshold Converged? Maximum Force 0.032241 0.000450 NO RMS Force 0.005176 0.000300 NO Maximum Displacement 0.382245 0.001800 NO RMS Displacement 0.066391 0.001200 NO Predicted change in Energy=-1.662769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434980 -0.096268 0.148553 2 6 0 -0.428414 -1.501140 0.145904 3 6 0 -0.879572 -2.157502 -0.986489 4 6 0 -1.971477 -1.560930 -1.806976 5 6 0 -1.981831 -0.038459 -1.800908 6 6 0 -0.894883 0.562236 -0.978071 7 8 0 0.484132 -1.008303 -4.615426 8 6 0 0.640248 -0.132138 -2.433107 9 6 0 0.749583 -1.522658 -2.329759 10 6 0 0.461902 0.191344 -3.874986 11 8 0 0.313439 1.217671 -4.516393 12 6 0 0.649461 -2.074585 -3.709930 13 8 0 0.686438 -3.193270 -4.193638 14 1 0 1.090050 0.601899 -1.755830 15 1 0 1.292474 -2.066468 -1.550261 16 1 0 -1.904818 -1.939020 -2.862375 17 1 0 -2.948778 -1.936562 -1.392957 18 1 0 -1.922936 0.350066 -2.853051 19 1 0 -2.963045 0.321051 -1.381557 20 1 0 -0.734095 -3.243734 -1.101209 21 1 0 0.064718 -2.053065 0.959659 22 1 0 0.053536 0.456186 0.964754 23 1 0 -0.754567 1.649082 -1.088247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404890 0.000000 3 C 2.394717 1.384438 0.000000 4 C 2.886200 2.489650 1.490421 0.000000 5 C 2.489274 2.888359 2.523608 1.522518 0.000000 6 C 1.383625 2.395503 2.719795 2.520709 1.489749 7 O 4.936808 4.872976 4.043455 3.771314 3.865629 8 C 2.796850 3.109261 2.916275 3.042137 2.698843 9 C 3.095126 2.741723 2.204891 2.771089 3.153276 10 C 4.132309 4.452496 3.957277 3.642590 3.213477 11 O 4.903904 5.447870 5.027453 4.503599 3.770939 12 C 4.469635 4.044516 3.124411 3.279389 3.835866 13 O 5.450103 4.789345 3.716316 3.927493 4.774688 14 H 2.537681 3.216379 3.476433 3.748786 3.138239 15 H 3.122780 2.481537 2.245865 3.312831 3.859626 16 H 3.823853 3.379535 2.148910 1.123060 2.178251 17 H 3.475934 2.984949 2.120294 1.125890 2.168918 18 H 3.379771 3.828092 3.295537 2.179114 1.123132 19 H 2.984376 3.475323 3.261927 2.169341 1.126003 20 H 3.399695 2.164571 1.101919 2.204779 3.510016 21 H 2.176384 1.099998 2.165659 3.470238 3.983431 22 H 1.100017 2.175756 3.392551 3.981447 3.469333 23 H 2.162881 3.399030 3.809995 3.507367 2.204962 6 7 8 9 10 6 C 0.000000 7 O 4.195072 0.000000 8 C 2.226188 2.356810 0.000000 9 C 2.979616 2.357817 1.398636 0.000000 10 C 3.220332 1.409929 1.488443 2.325573 0.000000 11 O 3.795965 2.234705 2.503771 3.532845 1.219340 12 C 4.098887 1.408621 2.324535 1.489805 2.279662 13 O 5.190788 2.234483 3.531591 2.503792 3.406989 14 H 2.132238 3.337242 1.095371 2.226894 2.248099 15 H 3.467278 3.341911 2.224061 1.094567 3.345432 16 H 3.290419 3.105882 3.150628 2.739139 3.341436 17 H 3.261075 4.799046 4.149574 3.837550 4.724530 18 H 2.148828 3.277974 2.641740 3.305040 2.599422 19 H 2.120911 4.910002 3.780854 4.252288 4.238427 20 H 3.811355 4.339464 3.653054 2.583164 4.574277 21 H 3.393439 5.687619 3.941073 3.401564 5.344990 22 H 2.164558 5.785201 3.497973 3.905652 4.864153 23 H 1.101390 4.586618 2.631901 3.723406 3.372047 11 12 13 14 15 11 O 0.000000 12 C 3.406206 0.000000 13 O 4.438434 1.219343 0.000000 14 H 2.933088 3.343081 4.528700 0.000000 15 H 4.532330 2.253376 2.936734 2.683918 0.000000 16 H 4.197754 2.694637 3.171752 4.080435 3.458405 17 H 5.508819 4.281908 4.757933 4.784098 4.246156 18 H 2.919044 3.637362 4.600135 3.216427 4.227974 19 H 4.622387 4.920425 5.794564 4.080016 4.882432 20 H 5.715325 3.175934 3.403465 4.306382 2.386333 21 H 6.383315 4.706107 5.314421 3.933702 2.794148 22 H 5.539889 5.349074 6.350441 2.914990 3.771478 23 H 3.616480 4.765523 5.930288 2.223706 4.267217 16 17 18 19 20 16 H 0.000000 17 H 1.802512 0.000000 18 H 2.289177 2.900499 0.000000 19 H 2.901825 2.257687 1.802210 0.000000 20 H 2.484870 2.588173 4.171054 4.213610 0.000000 21 H 4.301165 3.824857 4.925704 4.503894 2.510572 22 H 4.921289 4.505323 4.300388 3.824028 4.310218 23 H 4.164743 4.214766 2.483357 2.593660 4.892876 21 22 23 21 H 0.000000 22 H 2.509281 0.000000 23 H 4.309412 2.508155 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 2.473539 0.502657 -0.837108 2 6 0 2.367504 -0.889310 -0.679303 3 6 0 1.446932 -1.378373 0.231758 4 6 0 1.147363 -0.609176 1.472705 5 6 0 1.266452 0.899216 1.303492 6 6 0 1.656230 1.316227 -0.072563 7 8 0 -2.335190 0.050920 0.184719 8 6 0 -0.318384 0.665592 -0.868481 9 6 0 -0.364610 -0.732104 -0.846295 10 6 0 -1.557434 1.159443 -0.207928 11 8 0 -2.018880 2.258854 0.047323 12 6 0 -1.639420 -1.118562 -0.179191 13 8 0 -2.180133 -2.176389 0.095455 14 1 0 0.188490 1.281922 -1.618849 15 1 0 0.109271 -1.400421 -1.572151 16 1 0 0.121349 -0.872647 1.845725 17 1 0 1.873062 -0.948487 2.263816 18 1 0 0.301558 1.395453 1.593584 19 1 0 2.051459 1.287897 2.011005 20 1 0 1.207741 -2.453471 0.266065 21 1 0 2.891281 -1.565449 -1.371032 22 1 0 3.080800 0.920666 -1.653526 23 1 0 1.579574 2.393793 -0.287123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628540 0.7648001 0.5945770 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.7195204175 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) = -0.386466125470E-01 A.U. after 15 cycles Convg = 0.4670D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160378 0.010304040 -0.007082301 2 6 -0.000599289 -0.009634072 -0.006898393 3 6 -0.018346035 -0.003685402 0.012145572 4 6 0.001794894 -0.000087449 -0.001698102 5 6 0.000995063 -0.000243169 -0.001571823 6 6 -0.021999986 0.001101612 0.014781382 7 8 0.000387462 0.000103142 -0.000036405 8 6 0.027552660 -0.011866562 -0.001135241 9 6 0.018480935 0.016116860 -0.001751038 10 6 -0.010278724 -0.000194214 0.001286537 11 8 0.000984694 -0.000114890 0.000395779 12 6 -0.009541053 -0.001758920 0.001016407 13 8 0.000848553 0.000438322 0.000460654 14 1 0.004635162 0.000467227 -0.004795237 15 1 0.002634684 -0.001425538 -0.003350672 16 1 0.000124278 0.000013088 -0.000180107 17 1 0.000164682 -0.000227253 0.000121623 18 1 -0.000369236 0.000181661 -0.000271312 19 1 0.000121242 0.000158576 0.000195506 20 1 0.000255457 0.000024301 -0.000218161 21 1 0.000849369 0.000539681 -0.000451154 22 1 0.000886087 -0.000539177 -0.000511941 23 1 0.000258725 0.000328138 -0.000451573 ------------------------------------------------------------------- Cartesian Forces: Max 0.027552660 RMS 0.006902093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017872544 RMS 0.002893419 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 --- -0.04811 0.00172 0.00247 0.00572 0.00665 Eigenvalues --- 0.01051 0.01238 0.01319 0.01344 0.01639 Eigenvalues --- 0.01829 0.02183 0.02239 0.02591 0.02965 Eigenvalues --- 0.03344 0.03461 0.03546 0.03669 0.03801 Eigenvalues --- 0.03892 0.04396 0.04882 0.04997 0.06004 Eigenvalues --- 0.06695 0.07457 0.07756 0.07941 0.08164 Eigenvalues --- 0.09134 0.10374 0.11095 0.11168 0.12109 Eigenvalues --- 0.13162 0.15108 0.16529 0.17634 0.24482 Eigenvalues --- 0.30543 0.31456 0.31708 0.32105 0.33329 Eigenvalues --- 0.33768 0.35202 0.35220 0.35550 0.36168 Eigenvalues --- 0.36883 0.37971 0.38503 0.38643 0.40461 Eigenvalues --- 0.41098 0.43278 0.50539 0.53214 0.61447 Eigenvalues --- 0.67883 1.17373 1.18348 Eigenvectors required to have negative eigenvalues: R7 R15 D72 D68 A34 1 0.50890 0.47773 -0.22853 0.22717 -0.18461 A40 D73 D71 D79 D85 1 -0.17207 -0.13776 0.12999 0.12041 -0.12038 RFO step: Lambda0=2.822155012D-03 Lambda=-1.97276994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.07489615 RMS(Int)= 0.00384358 Iteration 2 RMS(Cart)= 0.00519040 RMS(Int)= 0.00229317 Iteration 3 RMS(Cart)= 0.00002828 RMS(Int)= 0.00229313 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00229313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65486 0.00798 0.00000 0.00395 0.00148 2.65634 R2 2.61467 -0.00672 0.00000 -0.00564 -0.00671 2.60797 R3 2.07873 -0.00026 0.00000 -0.00026 -0.00026 2.07847 R4 2.61621 -0.00643 0.00000 -0.00597 -0.00726 2.60895 R5 2.07870 -0.00022 0.00000 -0.00037 -0.00037 2.07832 R6 2.81649 -0.00036 0.00000 -0.00099 -0.00096 2.81553 R7 4.16664 0.01476 0.00000 0.01162 0.01170 4.17834 R8 2.08232 0.00003 0.00000 -0.00016 -0.00016 2.08216 R9 2.87714 0.00052 0.00000 -0.00114 -0.00137 2.87578 R10 2.12228 0.00017 0.00000 0.00161 0.00161 2.12388 R11 2.12762 -0.00002 0.00000 -0.00005 -0.00005 2.12758 R12 2.81522 0.00042 0.00000 -0.00212 -0.00233 2.81288 R13 2.12241 0.00030 0.00000 0.00150 0.00150 2.12391 R14 2.12784 0.00002 0.00000 -0.00008 -0.00008 2.12776 R15 4.20689 0.01787 0.00000 0.01447 0.01600 4.22289 R16 2.08133 0.00040 0.00000 -0.00049 -0.00049 2.08084 R17 2.66438 0.00025 0.00000 -0.00039 -0.00305 2.66133 R18 2.66191 0.00048 0.00000 -0.00124 -0.00480 2.65711 R19 2.64304 -0.00956 0.00000 -0.00063 0.00588 2.64892 R20 2.81275 -0.00084 0.00000 0.00042 0.00225 2.81500 R21 2.06995 -0.00075 0.00000 -0.00074 -0.00074 2.06921 R22 2.81532 -0.00031 0.00000 -0.00077 -0.00035 2.81497 R23 2.06843 -0.00037 0.00000 -0.00126 -0.00126 2.06717 R24 2.30422 -0.00042 0.00000 -0.00013 -0.00013 2.30409 R25 2.30422 -0.00056 0.00000 -0.00016 -0.00016 2.30406 A1 2.06683 0.00005 0.00000 0.00338 0.00324 2.07007 A2 2.09617 -0.00028 0.00000 -0.00420 -0.00412 2.09206 A3 2.10919 0.00029 0.00000 0.00164 0.00169 2.11088 A4 2.06475 0.00010 0.00000 0.00131 0.00094 2.06569 A5 2.09722 -0.00034 0.00000 -0.00332 -0.00315 2.09407 A6 2.10983 0.00028 0.00000 0.00247 0.00266 2.11250 A7 2.09354 0.00043 0.00000 0.00684 0.00774 2.10128 A8 1.69211 -0.00240 0.00000 -0.05136 -0.05065 1.64146 A9 2.10538 0.00061 0.00000 0.00719 0.00606 2.11145 A10 1.66161 0.00086 0.00000 0.02730 0.02706 1.68867 A11 2.01970 -0.00049 0.00000 -0.00579 -0.00585 2.01386 A12 1.69396 0.00017 0.00000 0.00453 0.00424 1.69820 A13 1.98564 0.00048 0.00000 0.00355 0.00280 1.98844 A14 1.91676 -0.00008 0.00000 -0.00299 -0.00268 1.91408 A15 1.87544 -0.00042 0.00000 -0.00130 -0.00116 1.87428 A16 1.91856 -0.00005 0.00000 -0.00030 0.00020 1.91876 A17 1.90313 -0.00008 0.00000 -0.00019 -0.00025 1.90288 A18 1.85957 0.00012 0.00000 0.00110 0.00099 1.86055 A19 1.98280 0.00012 0.00000 0.00095 -0.00004 1.98276 A20 1.91966 -0.00002 0.00000 0.00071 0.00153 1.92119 A21 1.90359 0.00007 0.00000 0.00010 -0.00014 1.90345 A22 1.91737 0.00014 0.00000 -0.00238 -0.00217 1.91520 A23 1.87691 -0.00028 0.00000 0.00076 0.00116 1.87807 A24 1.85890 -0.00005 0.00000 -0.00020 -0.00035 1.85855 A25 2.09480 0.00047 0.00000 0.00700 0.00793 2.10273 A26 1.72596 -0.00291 0.00000 -0.05446 -0.05331 1.67265 A27 2.10453 0.00056 0.00000 0.00457 0.00287 2.10740 A28 1.58715 0.00141 0.00000 0.04494 0.04518 1.63233 A29 2.02150 -0.00048 0.00000 -0.00276 -0.00243 2.01906 A30 1.72598 0.00017 0.00000 -0.01080 -0.01198 1.71400 A31 1.88424 -0.00122 0.00000 -0.00099 -0.00214 1.88210 A32 1.89200 -0.00067 0.00000 -0.01069 -0.01400 1.87800 A33 2.07458 -0.00782 0.00000 -0.15522 -0.16088 1.91370 A34 1.23451 0.00628 0.00000 0.14045 0.14318 1.37769 A35 1.87236 0.00212 0.00000 -0.00225 -0.00729 1.86507 A36 2.19994 0.00044 0.00000 0.00176 -0.00165 2.19829 A37 2.09732 -0.00171 0.00000 0.01518 0.02297 2.12029 A38 1.84784 0.00120 0.00000 0.01359 0.01377 1.86161 A39 1.99113 -0.00760 0.00000 -0.15325 -0.15799 1.83314 A40 1.35878 0.00416 0.00000 0.10268 0.10401 1.46278 A41 1.86985 0.00108 0.00000 0.00142 0.00123 1.87107 A42 2.19609 0.00054 0.00000 -0.00165 -0.00558 2.19051 A43 2.10484 -0.00078 0.00000 0.01444 0.01829 2.12313 A44 1.89856 -0.00117 0.00000 0.00148 0.00565 1.90421 A45 2.02845 0.00096 0.00000 -0.00202 -0.00411 2.02433 A46 2.35617 0.00021 0.00000 0.00058 -0.00153 2.35464 A47 1.89967 -0.00083 0.00000 0.00007 0.00215 1.90182 A48 2.02978 0.00083 0.00000 -0.00055 -0.00161 2.02817 A49 2.35371 0.00000 0.00000 0.00055 -0.00052 2.35320 D1 0.00299 0.00004 0.00000 0.00218 0.00218 0.00517 D2 2.98450 0.00039 0.00000 0.00569 0.00564 2.99015 D3 -2.98122 -0.00040 0.00000 -0.00380 -0.00386 -2.98508 D4 0.00029 -0.00005 0.00000 -0.00029 -0.00039 -0.00010 D5 0.57509 -0.00167 0.00000 -0.02275 -0.02257 0.55252 D6 -1.10544 -0.00169 0.00000 -0.04454 -0.04510 -1.15054 D7 -2.95394 -0.00016 0.00000 0.00288 0.00287 -2.95107 D8 -2.72511 -0.00128 0.00000 -0.01727 -0.01701 -2.74212 D9 1.87755 -0.00129 0.00000 -0.03906 -0.03954 1.83801 D10 0.02905 0.00023 0.00000 0.00836 0.00843 0.03748 D11 -0.57704 0.00163 0.00000 0.02208 0.02203 -0.55501 D12 1.17036 0.00127 0.00000 0.02457 0.02458 1.19495 D13 2.95889 0.00011 0.00000 -0.00074 -0.00091 2.95798 D14 2.72584 0.00133 0.00000 0.01910 0.01908 2.74492 D15 -1.80995 0.00098 0.00000 0.02159 0.02163 -1.78831 D16 -0.02142 -0.00018 0.00000 -0.00372 -0.00386 -0.02528 D17 0.54919 -0.00156 0.00000 -0.02367 -0.02379 0.52540 D18 2.70785 -0.00133 0.00000 -0.02379 -0.02356 2.68429 D19 -1.55932 -0.00146 0.00000 -0.02475 -0.02441 -1.58373 D20 -1.21554 0.00066 0.00000 0.01861 0.01767 -1.19788 D21 0.94312 0.00088 0.00000 0.01849 0.01789 0.96101 D22 2.95914 0.00075 0.00000 0.01753 0.01704 2.97617 D23 -2.96813 0.00012 0.00000 0.00074 0.00033 -2.96780 D24 -0.80947 0.00034 0.00000 0.00062 0.00056 -0.80891 D25 1.20655 0.00021 0.00000 -0.00034 -0.00030 1.20625 D26 -1.11704 -0.00061 0.00000 -0.00036 -0.00027 -1.11730 D27 3.11444 0.00149 0.00000 0.07392 0.06907 -3.09968 D28 1.04968 0.00069 0.00000 0.01729 0.01930 1.06898 D29 0.99610 -0.00044 0.00000 0.00278 0.00325 0.99935 D30 -1.05562 0.00167 0.00000 0.07707 0.07259 -0.98303 D31 -3.12037 0.00087 0.00000 0.02044 0.02281 -3.09755 D32 3.03408 -0.00075 0.00000 0.00266 0.00328 3.03735 D33 0.98236 0.00136 0.00000 0.07694 0.07262 1.05498 D34 -1.08239 0.00056 0.00000 0.02032 0.02284 -1.05955 D35 0.00282 0.00005 0.00000 0.00365 0.00377 0.00659 D36 2.16008 0.00031 0.00000 0.00177 0.00206 2.16214 D37 -2.09044 0.00028 0.00000 0.00199 0.00242 -2.08802 D38 -2.15486 -0.00016 0.00000 0.00523 0.00509 -2.14976 D39 0.00240 0.00010 0.00000 0.00335 0.00338 0.00578 D40 2.03506 0.00007 0.00000 0.00357 0.00375 2.03881 D41 2.09574 -0.00023 0.00000 0.00418 0.00393 2.09968 D42 -2.03019 0.00003 0.00000 0.00230 0.00222 -2.02796 D43 0.00248 0.00000 0.00000 0.00252 0.00259 0.00507 D44 -0.55259 0.00145 0.00000 0.01908 0.01905 -0.53354 D45 1.20730 -0.00104 0.00000 -0.01673 -0.01497 1.19234 D46 2.95872 -0.00020 0.00000 -0.00683 -0.00616 2.95256 D47 -2.71109 0.00128 0.00000 0.01927 0.01874 -2.69235 D48 -0.95120 -0.00121 0.00000 -0.01653 -0.01527 -0.96648 D49 0.80022 -0.00037 0.00000 -0.00663 -0.00647 0.79375 D50 1.55574 0.00142 0.00000 0.02034 0.01965 1.57539 D51 -2.96756 -0.00107 0.00000 -0.01547 -0.01436 -2.98192 D52 -1.21614 -0.00023 0.00000 -0.00557 -0.00556 -1.22170 D53 0.86495 0.00170 0.00000 0.04636 0.04464 0.90959 D54 3.00718 -0.00185 0.00000 -0.08242 -0.07524 2.93194 D55 -1.27706 0.00002 0.00000 0.01832 0.01472 -1.26235 D56 -1.23994 0.00129 0.00000 0.03670 0.03526 -1.20468 D57 0.90229 -0.00227 0.00000 -0.09208 -0.08461 0.81767 D58 2.90123 -0.00040 0.00000 0.00866 0.00534 2.90657 D59 3.01293 0.00150 0.00000 0.03234 0.03070 3.04363 D60 -1.12802 -0.00206 0.00000 -0.09645 -0.08918 -1.21720 D61 0.87092 -0.00018 0.00000 0.00430 0.00078 0.87170 D62 0.01376 0.00141 0.00000 0.01817 0.01635 0.03011 D63 -3.13183 0.00159 0.00000 0.02678 0.02374 -3.10809 D64 -0.00956 -0.00124 0.00000 -0.01274 -0.01086 -0.02042 D65 3.13887 -0.00121 0.00000 -0.02113 -0.01874 3.12013 D66 0.13599 -0.00081 0.00000 -0.02293 -0.02273 0.11325 D67 2.26728 -0.00850 0.00000 -0.19451 -0.19769 2.06960 D68 -1.37022 -0.00702 0.00000 -0.16110 -0.16270 -1.53292 D69 -2.12450 0.00798 0.00000 0.18035 0.18363 -1.94087 D70 0.00680 0.00030 0.00000 0.00876 0.00867 0.01547 D71 2.65247 0.00178 0.00000 0.04218 0.04366 2.69613 D72 1.51770 0.00669 0.00000 0.14614 0.14773 1.66543 D73 -2.63419 -0.00100 0.00000 -0.02545 -0.02722 -2.66141 D74 0.01149 0.00049 0.00000 0.00797 0.00777 0.01926 D75 -2.16487 0.00375 0.00000 0.11351 0.10570 -2.05917 D76 0.98179 0.00352 0.00000 0.10259 0.09632 1.07812 D77 -0.01291 -0.00107 0.00000 -0.01691 -0.01572 -0.02863 D78 3.13375 -0.00130 0.00000 -0.02782 -0.02510 3.10865 D79 2.66320 0.00078 0.00000 0.01071 0.01034 2.67353 D80 -0.47333 0.00054 0.00000 -0.00021 0.00096 -0.47237 D81 2.04047 -0.00157 0.00000 -0.06774 -0.06232 1.97816 D82 -1.10976 -0.00161 0.00000 -0.05713 -0.05235 -1.16210 D83 0.00145 0.00058 0.00000 0.00212 0.00099 0.00245 D84 3.13440 0.00055 0.00000 0.01273 0.01096 -3.13782 D85 -2.67537 -0.00122 0.00000 -0.02396 -0.02446 -2.69984 D86 0.45758 -0.00126 0.00000 -0.01336 -0.01449 0.44308 Item Value Threshold Converged? Maximum Force 0.017873 0.000450 NO RMS Force 0.002893 0.000300 NO Maximum Displacement 0.355080 0.001800 NO RMS Displacement 0.078287 0.001200 NO Predicted change in Energy=-1.063804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438803 -0.096782 0.108537 2 6 0 -0.426256 -1.502398 0.109097 3 6 0 -0.872001 -2.162555 -1.018534 4 6 0 -1.945441 -1.569285 -1.864467 5 6 0 -1.965621 -0.047634 -1.858834 6 6 0 -0.900864 0.559431 -1.014181 7 8 0 0.312590 -1.003566 -4.508870 8 6 0 0.746888 -0.113922 -2.365180 9 6 0 0.832841 -1.509507 -2.265906 10 6 0 0.394653 0.197815 -3.778599 11 8 0 0.170026 1.219819 -4.404437 12 6 0 0.556143 -2.065418 -3.619926 13 8 0 0.498538 -3.187663 -4.093040 14 1 0 1.274497 0.609153 -1.734491 15 1 0 1.428206 -2.058686 -1.530676 16 1 0 -1.848853 -1.947374 -2.918456 17 1 0 -2.930397 -1.950873 -1.474821 18 1 0 -1.885395 0.343160 -2.909573 19 1 0 -2.958220 0.305449 -1.461501 20 1 0 -0.723719 -3.248026 -1.136002 21 1 0 0.066344 -2.047289 0.927634 22 1 0 0.044522 0.455592 0.927689 23 1 0 -0.763092 1.645990 -1.127762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405673 0.000000 3 C 2.392775 1.380597 0.000000 4 C 2.886342 2.491457 1.489915 0.000000 5 C 2.490811 2.891148 2.524876 1.521795 0.000000 6 C 1.380077 2.395443 2.722143 2.519039 1.488513 7 O 4.765217 4.703228 3.863801 3.523011 3.623085 8 C 2.743252 3.070208 2.937883 3.101198 2.760161 9 C 3.041521 2.688125 2.211085 2.807771 3.183422 10 C 3.986385 4.321898 3.846261 3.501797 3.052317 11 O 4.740363 5.304527 4.898021 4.325014 3.556335 12 C 4.332076 3.897142 2.969221 3.096079 3.678613 13 O 5.299566 4.620965 3.518780 3.682217 4.574226 14 H 2.613521 3.278724 3.578046 3.889793 3.308353 15 H 3.165724 2.537191 2.358820 3.425263 3.958545 16 H 3.817804 3.374592 2.147148 1.123910 2.178405 17 H 3.486075 2.996773 2.118962 1.125865 2.168081 18 H 3.375673 3.827211 3.298727 2.180205 1.123926 19 H 2.995709 3.485101 3.261835 2.168577 1.125963 20 H 3.400058 2.164710 1.101831 2.200327 3.508178 21 H 2.174988 1.099801 2.163643 3.474421 3.986466 22 H 1.099877 2.173810 3.388583 3.981986 3.472552 23 H 2.161215 3.399357 3.811667 3.504094 2.202022 6 7 8 9 10 6 C 0.000000 7 O 4.016003 0.000000 8 C 2.234656 2.361248 0.000000 9 C 2.975408 2.357441 1.401749 0.000000 10 C 3.074270 1.408314 1.489632 2.322757 0.000000 11 O 3.616179 2.230397 2.504038 3.530136 1.219271 12 C 3.975249 1.406083 2.327897 1.489620 2.274529 13 O 5.047614 2.231091 3.534835 2.503275 3.401636 14 H 2.292055 3.350120 1.094978 2.228493 2.263118 15 H 3.542015 3.350749 2.223217 1.093901 3.348610 16 H 3.287707 2.844649 3.225761 2.794465 3.221025 17 H 3.260800 4.540904 4.205895 3.870733 4.580416 18 H 2.146761 3.033572 2.726573 3.351938 2.444371 19 H 2.120687 4.658130 3.836709 4.279401 4.077044 20 H 3.813522 4.181839 3.673713 2.592683 4.484183 21 H 3.391332 5.541261 3.878617 3.327976 5.224645 22 H 2.162267 5.635350 3.414769 3.831724 4.726329 23 H 1.101132 4.428220 2.628409 3.714773 3.234891 11 12 13 14 15 11 O 0.000000 12 C 3.399606 0.000000 13 O 4.430663 1.219258 0.000000 14 H 2.953198 3.350257 4.536593 0.000000 15 H 4.537633 2.263958 2.950354 2.680024 0.000000 16 H 4.039198 2.507987 2.903137 4.206295 3.560540 17 H 5.314937 4.095187 4.488019 4.929736 4.360294 18 H 2.688476 3.502421 4.421587 3.381787 4.318584 19 H 4.391226 4.757158 5.574585 4.252370 4.983437 20 H 5.607413 3.034219 3.200255 4.385075 2.490196 21 H 6.254257 4.573897 5.166664 3.950092 2.810353 22 H 5.388076 5.224753 6.219900 2.936601 3.778853 23 H 3.433501 4.661095 5.809370 2.365359 4.323048 16 17 18 19 20 16 H 0.000000 17 H 1.803838 0.000000 18 H 2.290843 2.900539 0.000000 19 H 2.903210 2.256533 1.802579 0.000000 20 H 2.476846 2.582021 4.170331 4.210240 0.000000 21 H 4.297717 3.842075 4.924194 4.515676 2.514868 22 H 4.914463 4.518105 4.296719 3.840212 4.308805 23 H 4.159054 4.213678 2.476243 2.593649 4.894181 21 22 23 21 H 0.000000 22 H 2.502977 0.000000 23 H 4.307311 2.508817 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 2.424425 0.518925 -0.758120 2 6 0 2.318083 -0.876236 -0.623464 3 6 0 1.372677 -1.380805 0.246978 4 6 0 1.001318 -0.626094 1.476754 5 6 0 1.124575 0.884063 1.335012 6 6 0 1.585287 1.320696 -0.011379 7 8 0 -2.217112 0.047886 0.212213 8 6 0 -0.301986 0.674658 -1.018615 9 6 0 -0.341077 -0.726196 -0.987294 10 6 0 -1.476166 1.157192 -0.239214 11 8 0 -1.907609 2.252613 0.077851 12 6 0 -1.549457 -1.115945 -0.208268 13 8 0 -2.053008 -2.175421 0.124202 14 1 0 0.155232 1.287665 -1.802293 15 1 0 0.097328 -1.390945 -1.737313 16 1 0 -0.044445 -0.897898 1.786072 17 1 0 1.681950 -0.973937 2.303385 18 1 0 0.143627 1.375741 1.578328 19 1 0 1.868622 1.264672 2.089548 20 1 0 1.131960 -2.455918 0.261798 21 1 0 2.870553 -1.537996 -1.306408 22 1 0 3.060712 0.946121 -1.547026 23 1 0 1.510229 2.400316 -0.214554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435229 0.8205687 0.6335352 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 466.6227714678 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) = -0.484399097156E-01 A.U. after 15 cycles Convg = 0.4434D-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 0.000468774 0.007073606 -0.002274015 2 6 -0.000010280 -0.006101325 -0.002233903 3 6 -0.012968836 -0.003978841 0.006030295 4 6 0.001244024 -0.000204799 -0.001289827 5 6 0.000870871 -0.000362074 -0.001012463 6 6 -0.013696152 0.002120557 0.007017934 7 8 -0.000927492 0.000457088 -0.000810353 8 6 0.017198526 -0.012625555 -0.001993357 9 6 0.013305989 0.014385383 -0.002591215 10 6 -0.004424513 0.002548925 0.003057361 11 8 0.000774479 0.001555827 -0.000543740 12 6 -0.004477582 -0.002468422 0.003447623 13 8 0.000768960 -0.001319002 -0.000142806 14 1 0.000008800 0.000188339 -0.003255897 15 1 -0.000174472 -0.001604553 -0.002342866 16 1 -0.000270200 0.000086211 -0.000202530 17 1 0.000109996 -0.000309046 -0.000035066 18 1 -0.000966887 -0.000010657 -0.000125178 19 1 0.000166337 0.000281832 0.000156255 20 1 0.000674908 -0.000192714 0.000079327 21 1 0.000863458 0.000244171 -0.000290751 22 1 0.000989265 -0.000225166 -0.000368804 23 1 0.000472031 0.000460214 -0.000276024 ------------------------------------------------------------------- Cartesian Forces: Max 0.017198526 RMS 0.004690957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011413498 RMS 0.001820719 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04228 0.00173 0.00248 0.00569 0.00722 Eigenvalues --- 0.01050 0.01238 0.01338 0.01614 0.01777 Eigenvalues --- 0.01844 0.02181 0.02343 0.02583 0.02984 Eigenvalues --- 0.03352 0.03409 0.03542 0.03660 0.03798 Eigenvalues --- 0.03881 0.04372 0.04866 0.04980 0.06048 Eigenvalues --- 0.06673 0.07428 0.07741 0.07925 0.08067 Eigenvalues --- 0.08995 0.10376 0.11090 0.11157 0.12057 Eigenvalues --- 0.13144 0.14938 0.16519 0.17507 0.24467 Eigenvalues --- 0.30526 0.31455 0.31707 0.32102 0.33325 Eigenvalues --- 0.33777 0.35200 0.35219 0.35546 0.36166 Eigenvalues --- 0.36876 0.38022 0.38496 0.38634 0.40448 Eigenvalues --- 0.41058 0.43252 0.50530 0.53173 0.61399 Eigenvalues --- 0.67869 1.17373 1.18370 Eigenvectors required to have negative eigenvalues: R7 R15 D72 D68 A34 1 -0.51515 -0.47620 0.20685 -0.19992 0.16094 A40 D73 D71 D85 D79 1 0.15989 0.15920 -0.15889 0.14666 -0.13925 RFO step: Lambda0=2.588346232D-03 Lambda=-7.48500999D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.06716007 RMS(Int)= 0.00236670 Iteration 2 RMS(Cart)= 0.00313135 RMS(Int)= 0.00126335 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00126334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 0.00540 0.00000 -0.00644 -0.00741 2.64892 R2 2.60797 -0.00240 0.00000 0.01183 0.01120 2.61917 R3 2.07847 0.00005 0.00000 -0.00014 -0.00014 2.07833 R4 2.60895 -0.00196 0.00000 0.01263 0.01233 2.62128 R5 2.07832 0.00005 0.00000 0.00004 0.00004 2.07837 R6 2.81553 0.00033 0.00000 -0.00121 -0.00143 2.81410 R7 4.17834 0.01027 0.00000 -0.03471 -0.03435 4.14399 R8 2.08216 0.00027 0.00000 0.00061 0.00061 2.08277 R9 2.87578 0.00107 0.00000 -0.00034 -0.00085 2.87493 R10 2.12388 0.00014 0.00000 0.00113 0.00113 2.12502 R11 2.12758 0.00000 0.00000 0.00009 0.00009 2.12766 R12 2.81288 0.00100 0.00000 -0.00091 -0.00110 2.81178 R13 2.12391 0.00004 0.00000 -0.00006 -0.00006 2.12386 R14 2.12776 0.00000 0.00000 0.00012 0.00012 2.12788 R15 4.22289 0.01141 0.00000 -0.05069 -0.05017 4.17272 R16 2.08084 0.00054 0.00000 0.00090 0.00090 2.08174 R17 2.66133 0.00126 0.00000 0.00405 0.00316 2.66448 R18 2.65711 0.00207 0.00000 0.00502 0.00373 2.66085 R19 2.64892 -0.00700 0.00000 0.00311 0.00595 2.65487 R20 2.81500 -0.00090 0.00000 -0.00317 -0.00246 2.81253 R21 2.06921 -0.00175 0.00000 -0.00313 -0.00313 2.06608 R22 2.81497 -0.00076 0.00000 -0.00277 -0.00269 2.81229 R23 2.06717 -0.00086 0.00000 -0.00212 -0.00212 2.06505 R24 2.30409 0.00144 0.00000 0.00163 0.00163 2.30572 R25 2.30406 0.00123 0.00000 0.00142 0.00142 2.30548 A1 2.07007 -0.00025 0.00000 -0.00264 -0.00342 2.06665 A2 2.09206 -0.00002 0.00000 0.00329 0.00366 2.09572 A3 2.11088 0.00026 0.00000 -0.00107 -0.00068 2.11020 A4 2.06569 -0.00014 0.00000 -0.00098 -0.00143 2.06427 A5 2.09407 -0.00012 0.00000 0.00245 0.00265 2.09672 A6 2.11250 0.00023 0.00000 -0.00226 -0.00204 2.11046 A7 2.10128 0.00044 0.00000 0.00057 0.00183 2.10311 A8 1.64146 -0.00171 0.00000 -0.05928 -0.05909 1.58237 A9 2.11145 -0.00010 0.00000 -0.00180 -0.00238 2.10906 A10 1.68867 0.00058 0.00000 0.05327 0.05286 1.74153 A11 2.01386 0.00002 0.00000 0.00139 0.00073 2.01459 A12 1.69820 0.00022 0.00000 0.00860 0.00829 1.70648 A13 1.98844 0.00019 0.00000 -0.00052 -0.00125 1.98719 A14 1.91408 0.00036 0.00000 0.00261 0.00280 1.91688 A15 1.87428 -0.00045 0.00000 -0.00036 -0.00010 1.87417 A16 1.91876 -0.00032 0.00000 -0.00183 -0.00159 1.91717 A17 1.90288 0.00026 0.00000 0.00227 0.00247 1.90535 A18 1.86055 -0.00006 0.00000 -0.00227 -0.00238 1.85817 A19 1.98276 0.00012 0.00000 -0.00023 -0.00094 1.98182 A20 1.92119 -0.00036 0.00000 -0.00262 -0.00241 1.91877 A21 1.90345 0.00032 0.00000 0.00315 0.00336 1.90681 A22 1.91520 0.00048 0.00000 0.00348 0.00374 1.91894 A23 1.87807 -0.00039 0.00000 -0.00042 -0.00025 1.87781 A24 1.85855 -0.00020 0.00000 -0.00353 -0.00363 1.85491 A25 2.10273 0.00042 0.00000 -0.00058 0.00090 2.10363 A26 1.67265 -0.00178 0.00000 -0.06158 -0.06170 1.61094 A27 2.10740 -0.00023 0.00000 -0.00338 -0.00450 2.10289 A28 1.63233 0.00095 0.00000 0.07884 0.07883 1.71116 A29 2.01906 0.00011 0.00000 0.00288 0.00252 2.02158 A30 1.71400 0.00007 0.00000 -0.01031 -0.01101 1.70299 A31 1.88210 -0.00083 0.00000 0.00143 0.00106 1.88316 A32 1.87800 -0.00019 0.00000 -0.00760 -0.00925 1.86875 A33 1.91370 -0.00497 0.00000 -0.13566 -0.13788 1.77582 A34 1.37769 0.00293 0.00000 0.14387 0.14431 1.52200 A35 1.86507 0.00208 0.00000 0.00219 0.00005 1.86513 A36 2.19829 0.00037 0.00000 0.00099 -0.00241 2.19587 A37 2.12029 -0.00175 0.00000 -0.00973 -0.00449 2.11580 A38 1.86161 0.00095 0.00000 0.01498 0.01449 1.87610 A39 1.83314 -0.00478 0.00000 -0.13213 -0.13370 1.69944 A40 1.46278 0.00184 0.00000 0.10243 0.10175 1.56454 A41 1.87107 0.00122 0.00000 0.00096 0.00105 1.87212 A42 2.19051 0.00055 0.00000 0.00463 0.00133 2.19184 A43 2.12313 -0.00109 0.00000 -0.00505 -0.00185 2.12128 A44 1.90421 -0.00136 0.00000 -0.00209 -0.00048 1.90373 A45 2.02433 0.00126 0.00000 0.00051 -0.00030 2.02404 A46 2.35464 0.00010 0.00000 0.00159 0.00078 2.35541 A47 1.90182 -0.00111 0.00000 -0.00194 -0.00127 1.90055 A48 2.02817 0.00119 0.00000 0.00072 0.00039 2.02856 A49 2.35320 -0.00008 0.00000 0.00121 0.00088 2.35408 D1 0.00517 0.00003 0.00000 0.00461 0.00461 0.00977 D2 2.99015 -0.00010 0.00000 -0.00116 -0.00126 2.98889 D3 -2.98508 0.00008 0.00000 0.00780 0.00787 -2.97721 D4 -0.00010 -0.00005 0.00000 0.00203 0.00200 0.00190 D5 0.55252 -0.00084 0.00000 0.00400 0.00409 0.55661 D6 -1.15054 -0.00095 0.00000 -0.05108 -0.05098 -1.20152 D7 -2.95107 0.00015 0.00000 0.00109 0.00109 -2.94998 D8 -2.74212 -0.00092 0.00000 0.00117 0.00119 -2.74093 D9 1.83801 -0.00103 0.00000 -0.05392 -0.05388 1.78413 D10 0.03748 0.00008 0.00000 -0.00175 -0.00181 0.03567 D11 -0.55501 0.00081 0.00000 -0.00478 -0.00485 -0.55986 D12 1.19495 0.00052 0.00000 0.02171 0.02145 1.21640 D13 2.95798 -0.00032 0.00000 -0.00554 -0.00556 2.95241 D14 2.74492 0.00097 0.00000 0.00061 0.00063 2.74555 D15 -1.78831 0.00068 0.00000 0.02710 0.02693 -1.76138 D16 -0.02528 -0.00016 0.00000 -0.00015 -0.00009 -0.02536 D17 0.52540 -0.00079 0.00000 -0.00374 -0.00368 0.52172 D18 2.68429 -0.00079 0.00000 -0.00451 -0.00452 2.67977 D19 -1.58373 -0.00093 0.00000 -0.00604 -0.00594 -1.58968 D20 -1.19788 0.00078 0.00000 0.03340 0.03336 -1.16451 D21 0.96101 0.00078 0.00000 0.03264 0.03252 0.99353 D22 2.97617 0.00065 0.00000 0.03110 0.03110 3.00727 D23 -2.96780 0.00024 0.00000 -0.00366 -0.00366 -2.97146 D24 -0.80891 0.00024 0.00000 -0.00442 -0.00450 -0.81341 D25 1.20625 0.00010 0.00000 -0.00596 -0.00592 1.20033 D26 -1.11730 -0.00062 0.00000 0.00125 0.00109 -1.11621 D27 -3.09968 -0.00028 0.00000 0.05246 0.05025 -3.04942 D28 1.06898 0.00056 0.00000 0.03697 0.03931 1.10830 D29 0.99935 -0.00040 0.00000 -0.00069 -0.00136 0.99798 D30 -0.98303 -0.00005 0.00000 0.05052 0.04780 -0.93523 D31 -3.09755 0.00079 0.00000 0.03503 0.03686 -3.06069 D32 3.03735 -0.00022 0.00000 0.01326 0.01312 3.05048 D33 1.05498 0.00013 0.00000 0.06447 0.06228 1.11726 D34 -1.05955 0.00097 0.00000 0.04898 0.05135 -1.00820 D35 0.00659 0.00011 0.00000 0.01151 0.01143 0.01802 D36 2.16214 0.00056 0.00000 0.01390 0.01381 2.17594 D37 -2.08802 0.00030 0.00000 0.00998 0.01000 -2.07803 D38 -2.14976 -0.00025 0.00000 0.00988 0.00989 -2.13987 D39 0.00578 0.00020 0.00000 0.01227 0.01227 0.01805 D40 2.03881 -0.00006 0.00000 0.00835 0.00846 2.04727 D41 2.09968 -0.00015 0.00000 0.01234 0.01224 2.11191 D42 -2.02796 0.00030 0.00000 0.01473 0.01461 -2.01335 D43 0.00507 0.00004 0.00000 0.01081 0.01080 0.01587 D44 -0.53354 0.00056 0.00000 -0.01299 -0.01313 -0.54667 D45 1.19234 -0.00088 0.00000 -0.03745 -0.03745 1.15489 D46 2.95256 -0.00031 0.00000 -0.00901 -0.00887 2.94369 D47 -2.69235 0.00057 0.00000 -0.01206 -0.01215 -2.70450 D48 -0.96648 -0.00087 0.00000 -0.03651 -0.03647 -1.00295 D49 0.79375 -0.00030 0.00000 -0.00807 -0.00790 0.78585 D50 1.57539 0.00077 0.00000 -0.00946 -0.00966 1.56573 D51 -2.98192 -0.00067 0.00000 -0.03392 -0.03398 -3.01590 D52 -1.22170 -0.00010 0.00000 -0.00548 -0.00541 -1.22710 D53 0.90959 0.00114 0.00000 0.05668 0.05538 0.96497 D54 2.93194 0.00088 0.00000 -0.01623 -0.01305 2.91889 D55 -1.26235 0.00001 0.00000 0.01944 0.01569 -1.24666 D56 -1.20468 0.00080 0.00000 0.05316 0.05304 -1.15163 D57 0.81767 0.00054 0.00000 -0.01975 -0.01538 0.80229 D58 2.90657 -0.00033 0.00000 0.01592 0.01335 2.91992 D59 3.04363 0.00050 0.00000 0.03653 0.03613 3.07977 D60 -1.21720 0.00024 0.00000 -0.03638 -0.03229 -1.24950 D61 0.87170 -0.00064 0.00000 -0.00071 -0.00356 0.86814 D62 0.03011 0.00039 0.00000 -0.01602 -0.01703 0.01308 D63 -3.10809 0.00051 0.00000 -0.01825 -0.01983 -3.12791 D64 -0.02042 -0.00040 0.00000 0.00977 0.01078 -0.00964 D65 3.12013 -0.00040 0.00000 0.00941 0.01077 3.13089 D66 0.11325 -0.00031 0.00000 -0.02763 -0.02778 0.08547 D67 2.06960 -0.00477 0.00000 -0.17086 -0.17220 1.89740 D68 -1.53292 -0.00356 0.00000 -0.17127 -0.17158 -1.70450 D69 -1.94087 0.00450 0.00000 0.13328 0.13442 -1.80645 D70 0.01547 0.00004 0.00000 -0.00995 -0.00999 0.00548 D71 2.69613 0.00125 0.00000 -0.01036 -0.00937 2.68677 D72 1.66543 0.00339 0.00000 0.15023 0.15019 1.81562 D73 -2.66141 -0.00107 0.00000 0.00700 0.00577 -2.65564 D74 0.01926 0.00014 0.00000 0.00658 0.00639 0.02565 D75 -2.05917 0.00136 0.00000 0.09402 0.09090 -1.96827 D76 1.07812 0.00121 0.00000 0.09685 0.09445 1.17256 D77 -0.02863 -0.00028 0.00000 0.01639 0.01702 -0.01161 D78 3.10865 -0.00044 0.00000 0.01922 0.02057 3.12922 D79 2.67353 0.00139 0.00000 0.00364 0.00274 2.67627 D80 -0.47237 0.00124 0.00000 0.00647 0.00628 -0.46609 D81 1.97816 -0.00033 0.00000 -0.04186 -0.03932 1.93884 D82 -1.16210 -0.00033 0.00000 -0.04141 -0.03930 -1.20141 D83 0.00245 0.00024 0.00000 0.00053 -0.00009 0.00236 D84 -3.13782 0.00024 0.00000 0.00098 -0.00007 -3.13789 D85 -2.69984 -0.00141 0.00000 -0.00210 -0.00166 -2.70150 D86 0.44308 -0.00141 0.00000 -0.00165 -0.00164 0.44144 Item Value Threshold Converged? Maximum Force 0.011413 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.288507 0.001800 NO RMS Displacement 0.068530 0.001200 NO Predicted change in Energy=-3.144412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426985 -0.094757 0.048381 2 6 0 -0.412386 -1.496377 0.060612 3 6 0 -0.865495 -2.168042 -1.065296 4 6 0 -1.947484 -1.587104 -1.907558 5 6 0 -1.978285 -0.066068 -1.906808 6 6 0 -0.903859 0.549906 -1.082110 7 8 0 0.181334 -0.978494 -4.386594 8 6 0 0.825272 -0.100969 -2.291325 9 6 0 0.888567 -1.501472 -2.200104 10 6 0 0.368996 0.221680 -3.670758 11 8 0 0.134138 1.250933 -4.282478 12 6 0 0.480022 -2.049113 -3.522191 13 8 0 0.355191 -3.169551 -3.988510 14 1 0 1.427168 0.605639 -1.713592 15 1 0 1.533257 -2.066035 -1.522014 16 1 0 -1.855323 -1.966552 -2.962095 17 1 0 -2.927152 -1.976906 -1.512614 18 1 0 -1.920726 0.318941 -2.961131 19 1 0 -2.966164 0.285080 -1.496046 20 1 0 -0.710926 -3.253677 -1.175963 21 1 0 0.089316 -2.036208 0.877000 22 1 0 0.065049 0.468620 0.854653 23 1 0 -0.766943 1.635955 -1.205758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401750 0.000000 3 C 2.393967 1.387123 0.000000 4 C 2.892181 2.497689 1.489159 0.000000 5 C 2.496021 2.892847 2.522843 1.521348 0.000000 6 C 1.386005 2.394709 2.718270 2.517405 1.487932 7 O 4.562899 4.516453 3.679930 3.323837 3.412596 8 C 2.653755 3.001761 2.938474 3.169235 2.830018 9 C 2.960610 2.608321 2.192906 2.852385 3.219510 10 C 3.816506 4.181554 3.744751 3.427338 2.950262 11 O 4.569692 5.168059 4.799886 4.245921 3.441022 12 C 4.170271 3.733415 2.803728 2.951826 3.547562 13 O 5.134457 4.447929 3.322390 3.483793 4.405701 14 H 2.651979 3.309114 3.656487 4.029146 3.476440 15 H 3.192902 2.571914 2.443974 3.534625 4.059416 16 H 3.821875 3.382290 2.149000 1.124510 2.177289 17 H 3.497145 3.004995 2.118267 1.125911 2.169571 18 H 3.385200 3.834241 3.300422 2.178013 1.123896 19 H 2.996158 3.481172 3.258245 2.170743 1.126026 20 H 3.399767 2.169411 1.102153 2.200402 3.507304 21 H 2.173110 1.099824 2.168308 3.479082 3.988234 22 H 1.099802 2.172478 3.391770 3.988245 3.476604 23 H 2.164210 3.397192 3.807865 3.503471 2.203566 6 7 8 9 10 6 C 0.000000 7 O 3.799114 0.000000 8 C 2.208107 2.361113 0.000000 9 C 2.944631 2.356782 1.404897 0.000000 10 C 2.903272 1.409984 1.488329 2.324227 0.000000 11 O 3.436748 2.232356 2.503995 3.532871 1.220132 12 C 3.824137 1.408059 2.330127 1.488199 2.278354 13 O 4.885359 2.233702 3.538023 2.503073 3.406112 14 H 2.415691 3.347614 1.093321 2.228610 2.257798 15 H 3.602249 3.349068 2.225885 1.092777 3.347572 16 H 3.282101 2.674590 3.334055 2.885457 3.199712 17 H 3.265552 4.349629 4.266874 3.906199 4.511757 18 H 2.148973 2.852006 2.857529 3.432957 2.399136 19 H 2.120041 4.456302 3.893133 4.306555 3.982045 20 H 3.809629 4.034938 3.680150 2.584078 4.412293 21 H 3.393007 5.369604 3.784847 3.223866 5.085114 22 H 2.167127 5.438596 3.286267 3.727061 4.542324 23 H 1.101607 4.225198 2.594323 3.684140 3.060516 11 12 13 14 15 11 O 0.000000 12 C 3.404111 0.000000 13 O 4.435759 1.220007 0.000000 14 H 2.947457 3.349004 4.536127 0.000000 15 H 4.536515 2.260598 2.947743 2.680634 0.000000 16 H 4.006692 2.402990 2.717924 4.353123 3.683233 17 H 5.240476 3.956317 4.280916 5.066561 4.461309 18 H 2.614772 3.418487 4.290091 3.584264 4.437248 19 H 4.278895 4.629246 5.401690 4.410380 5.076732 20 H 5.536793 2.893806 3.009004 4.444638 2.562538 21 H 6.117803 4.416526 5.002834 3.934511 2.800201 22 H 5.196817 5.066355 6.064380 2.910331 3.772089 23 H 3.228993 4.527749 5.665315 2.476605 4.369859 16 17 18 19 20 16 H 0.000000 17 H 1.802752 0.000000 18 H 2.286429 2.895170 0.000000 19 H 2.907424 2.262384 1.800156 0.000000 20 H 2.481250 2.579754 4.173013 4.208486 0.000000 21 H 4.304082 3.848746 4.931354 4.511727 2.517394 22 H 4.917871 4.531867 4.304175 3.840277 4.310572 23 H 4.152993 4.220596 2.479330 2.597249 4.890044 21 22 23 21 H 0.000000 22 H 2.505045 0.000000 23 H 4.307650 2.510016 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 2.330713 0.582927 -0.711897 2 6 0 2.258329 -0.814096 -0.622504 3 6 0 1.314313 -1.370025 0.228311 4 6 0 0.918940 -0.667877 1.480613 5 6 0 1.015702 0.847862 1.393020 6 6 0 1.464546 1.338999 0.062131 7 8 0 -2.092975 0.019792 0.254494 8 6 0 -0.290195 0.694224 -1.112979 9 6 0 -0.304625 -0.710493 -1.095658 10 6 0 -1.415465 1.148230 -0.251137 11 8 0 -1.853612 2.233458 0.093869 12 6 0 -1.441065 -1.129893 -0.231168 13 8 0 -1.900628 -2.201932 0.126536 14 1 0 0.090424 1.320157 -1.924574 15 1 0 0.084332 -1.360157 -1.883574 16 1 0 -0.124810 -0.967535 1.772697 17 1 0 1.597594 -1.034875 2.300624 18 1 0 0.026857 1.311028 1.659114 19 1 0 1.753735 1.217657 2.158848 20 1 0 1.097143 -2.450267 0.202685 21 1 0 2.826763 -1.442415 -1.323725 22 1 0 2.955046 1.054138 -1.485029 23 1 0 1.363470 2.422583 -0.108650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182643 0.8795885 0.6751122 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 470.4490521968 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) = -0.505953256844E-01 A.U. after 15 cycles Convg = 0.5240D-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 -0.001608546 0.004145591 -0.000195576 2 6 -0.001661118 -0.004009272 -0.000552807 3 6 -0.004948954 -0.001502502 0.005316627 4 6 0.000607938 -0.000081987 -0.000450410 5 6 0.000626094 -0.000323558 -0.000302562 6 6 -0.004320533 0.001819004 0.004261354 7 8 -0.000931070 0.000402678 -0.000385333 8 6 0.007512188 -0.006720743 -0.002788444 9 6 0.006374831 0.006181680 -0.003893139 10 6 -0.000540005 0.001315879 0.000875786 11 8 0.000513757 0.000619103 -0.000356449 12 6 0.000556949 -0.000385928 0.001090961 13 8 0.000330888 -0.000869661 -0.000417476 14 1 -0.001653605 0.000478714 -0.000731791 15 1 -0.001148760 -0.001219680 -0.000754532 16 1 -0.000807240 -0.000109252 -0.000031716 17 1 0.000088555 -0.000151634 0.000044216 18 1 -0.000748982 0.000183080 -0.000294018 19 1 0.000197456 0.000071459 0.000324262 20 1 0.000577637 -0.000169095 0.000127751 21 1 0.000395472 0.000097518 -0.000291942 22 1 0.000511906 -0.000124563 -0.000344355 23 1 0.000075141 0.000353171 -0.000250408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007512188 RMS 0.002270503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007276161 RMS 0.000915686 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03246 0.00148 0.00234 0.00575 0.00724 Eigenvalues --- 0.01052 0.01233 0.01330 0.01602 0.01779 Eigenvalues --- 0.01921 0.02157 0.02570 0.02745 0.03022 Eigenvalues --- 0.03372 0.03393 0.03540 0.03662 0.03800 Eigenvalues --- 0.03886 0.04342 0.04852 0.04951 0.06003 Eigenvalues --- 0.06664 0.07434 0.07732 0.07919 0.08032 Eigenvalues --- 0.08940 0.10388 0.11085 0.11166 0.11978 Eigenvalues --- 0.13103 0.14688 0.16490 0.17365 0.24360 Eigenvalues --- 0.30498 0.31454 0.31706 0.32095 0.33327 Eigenvalues --- 0.33757 0.35198 0.35216 0.35543 0.36161 Eigenvalues --- 0.36862 0.37999 0.38463 0.38623 0.40426 Eigenvalues --- 0.41012 0.43210 0.50517 0.53110 0.61293 Eigenvalues --- 0.67841 1.17374 1.18370 Eigenvectors required to have negative eigenvalues: R7 R15 D73 D71 D85 1 -0.50339 -0.45693 0.18490 -0.17986 0.17135 D72 D79 D68 D86 D80 1 0.17119 -0.16492 -0.15640 0.15367 -0.15044 RFO step: Lambda0=1.785364590D-03 Lambda=-1.12608170D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05119013 RMS(Int)= 0.00121685 Iteration 2 RMS(Cart)= 0.00145785 RMS(Int)= 0.00047230 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00047229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64892 0.00320 0.00000 -0.00882 -0.00892 2.64000 R2 2.61917 -0.00116 0.00000 0.01976 0.01938 2.63855 R3 2.07833 -0.00009 0.00000 -0.00060 -0.00060 2.07772 R4 2.62128 -0.00148 0.00000 0.01776 0.01804 2.63933 R5 2.07837 -0.00008 0.00000 -0.00057 -0.00057 2.07779 R6 2.81410 0.00048 0.00000 0.00118 0.00099 2.81509 R7 4.14399 0.00728 0.00000 -0.03540 -0.03526 4.10873 R8 2.08277 0.00023 0.00000 0.00044 0.00044 2.08321 R9 2.87493 0.00066 0.00000 0.00084 0.00123 2.87616 R10 2.12502 0.00000 0.00000 -0.00160 -0.00160 2.12341 R11 2.12766 -0.00001 0.00000 0.00084 0.00084 2.12851 R12 2.81178 0.00037 0.00000 0.00335 0.00384 2.81562 R13 2.12386 0.00030 0.00000 -0.00061 -0.00061 2.12325 R14 2.12788 -0.00003 0.00000 0.00026 0.00026 2.12814 R15 4.17272 0.00665 0.00000 -0.11055 -0.11087 4.06185 R16 2.08174 0.00039 0.00000 0.00068 0.00068 2.08242 R17 2.66448 0.00025 0.00000 0.00380 0.00357 2.66805 R18 2.66085 0.00091 0.00000 0.00702 0.00687 2.66772 R19 2.65487 -0.00234 0.00000 0.00648 0.00642 2.66129 R20 2.81253 -0.00006 0.00000 -0.00287 -0.00287 2.80967 R21 2.06608 -0.00099 0.00000 0.00184 0.00184 2.06792 R22 2.81229 -0.00007 0.00000 -0.00509 -0.00496 2.80733 R23 2.06505 -0.00052 0.00000 0.00015 0.00015 2.06520 R24 2.30572 0.00060 0.00000 0.00100 0.00100 2.30671 R25 2.30548 0.00092 0.00000 0.00143 0.00143 2.30691 A1 2.06665 -0.00003 0.00000 -0.00663 -0.00737 2.05928 A2 2.09572 -0.00004 0.00000 0.00754 0.00781 2.10353 A3 2.11020 0.00002 0.00000 -0.00325 -0.00295 2.10725 A4 2.06427 -0.00003 0.00000 -0.00362 -0.00365 2.06062 A5 2.09672 -0.00002 0.00000 0.00610 0.00607 2.10280 A6 2.11046 0.00001 0.00000 -0.00325 -0.00323 2.10723 A7 2.10311 -0.00022 0.00000 -0.01612 -0.01671 2.08640 A8 1.58237 0.00023 0.00000 0.00954 0.01003 1.59240 A9 2.10906 -0.00005 0.00000 -0.00234 -0.00266 2.10640 A10 1.74153 -0.00002 0.00000 0.02491 0.02449 1.76602 A11 2.01459 0.00024 0.00000 0.00564 0.00578 2.02038 A12 1.70648 -0.00016 0.00000 0.00100 0.00108 1.70756 A13 1.98719 0.00014 0.00000 -0.00454 -0.00542 1.98177 A14 1.91688 0.00046 0.00000 0.00925 0.00943 1.92631 A15 1.87417 -0.00038 0.00000 -0.00235 -0.00200 1.87217 A16 1.91717 -0.00029 0.00000 0.00189 0.00219 1.91936 A17 1.90535 0.00024 0.00000 0.00031 0.00051 1.90587 A18 1.85817 -0.00019 0.00000 -0.00481 -0.00493 1.85324 A19 1.98182 0.00018 0.00000 -0.00210 -0.00225 1.97957 A20 1.91877 -0.00024 0.00000 0.00060 0.00045 1.91922 A21 1.90681 0.00017 0.00000 -0.00062 -0.00039 1.90642 A22 1.91894 0.00041 0.00000 0.00560 0.00575 1.92469 A23 1.87781 -0.00046 0.00000 -0.00397 -0.00404 1.87377 A24 1.85491 -0.00009 0.00000 0.00051 0.00049 1.85541 A25 2.10363 -0.00031 0.00000 -0.01716 -0.01773 2.08590 A26 1.61094 0.00006 0.00000 -0.00464 -0.00443 1.60652 A27 2.10289 0.00000 0.00000 0.00022 0.00006 2.10296 A28 1.71116 0.00018 0.00000 0.06008 0.05985 1.77101 A29 2.02158 0.00025 0.00000 0.00119 0.00078 2.02236 A30 1.70299 -0.00010 0.00000 -0.01035 -0.01010 1.69289 A31 1.88316 -0.00044 0.00000 0.00308 0.00288 1.88603 A32 1.86875 0.00018 0.00000 0.01131 0.01008 1.87883 A33 1.77582 -0.00056 0.00000 -0.03469 -0.03447 1.74135 A34 1.52200 -0.00025 0.00000 0.08458 0.08599 1.60799 A35 1.86513 0.00072 0.00000 0.00228 0.00240 1.86753 A36 2.19587 0.00049 0.00000 -0.02185 -0.02417 2.17171 A37 2.11580 -0.00097 0.00000 -0.01543 -0.01608 2.09972 A38 1.87610 -0.00017 0.00000 -0.00063 -0.00209 1.87400 A39 1.69944 0.00018 0.00000 0.03712 0.03814 1.73757 A40 1.56454 -0.00031 0.00000 0.00801 0.00848 1.57301 A41 1.87212 0.00026 0.00000 0.00123 0.00089 1.87301 A42 2.19184 0.00058 0.00000 0.00445 0.00447 2.19631 A43 2.12128 -0.00072 0.00000 -0.02686 -0.02746 2.09382 A44 1.90373 -0.00033 0.00000 -0.00350 -0.00353 1.90020 A45 2.02404 0.00036 0.00000 0.00276 0.00272 2.02676 A46 2.35541 -0.00003 0.00000 0.00075 0.00071 2.35613 A47 1.90055 -0.00021 0.00000 -0.00280 -0.00262 1.89793 A48 2.02856 0.00019 0.00000 -0.00020 -0.00031 2.02825 A49 2.35408 0.00002 0.00000 0.00301 0.00290 2.35698 D1 0.00977 -0.00005 0.00000 -0.01499 -0.01510 -0.00532 D2 2.98889 -0.00037 0.00000 -0.02061 -0.02089 2.96800 D3 -2.97721 0.00033 0.00000 0.00224 0.00238 -2.97483 D4 0.00190 0.00001 0.00000 -0.00339 -0.00340 -0.00150 D5 0.55661 0.00023 0.00000 0.05747 0.05731 0.61392 D6 -1.20152 0.00004 0.00000 -0.00745 -0.00690 -1.20842 D7 -2.94998 0.00012 0.00000 0.00743 0.00757 -2.94241 D8 -2.74093 -0.00015 0.00000 0.04109 0.04078 -2.70014 D9 1.78413 -0.00035 0.00000 -0.02383 -0.02343 1.76069 D10 0.03567 -0.00027 0.00000 -0.00895 -0.00896 0.02671 D11 -0.55986 -0.00020 0.00000 -0.04394 -0.04385 -0.60371 D12 1.21640 -0.00011 0.00000 -0.01125 -0.01181 1.20459 D13 2.95241 -0.00016 0.00000 -0.00455 -0.00477 2.94764 D14 2.74555 0.00013 0.00000 -0.03917 -0.03895 2.70660 D15 -1.76138 0.00022 0.00000 -0.00648 -0.00691 -1.76829 D16 -0.02536 0.00017 0.00000 0.00022 0.00013 -0.02524 D17 0.52172 0.00030 0.00000 0.05749 0.05740 0.57912 D18 2.67977 0.00036 0.00000 0.06381 0.06360 2.74337 D19 -1.58968 0.00017 0.00000 0.06162 0.06154 -1.52814 D20 -1.16451 0.00008 0.00000 0.03482 0.03502 -1.12949 D21 0.99353 0.00015 0.00000 0.04113 0.04122 1.03476 D22 3.00727 -0.00004 0.00000 0.03895 0.03916 3.04644 D23 -2.97146 0.00020 0.00000 0.01882 0.01876 -2.95270 D24 -0.81341 0.00027 0.00000 0.02513 0.02496 -0.78845 D25 1.20033 0.00008 0.00000 0.02295 0.02290 1.22323 D26 -1.11621 0.00016 0.00000 0.06363 0.06327 -1.05295 D27 -3.04942 -0.00014 0.00000 0.04814 0.04784 -3.00158 D28 1.10830 0.00063 0.00000 0.07141 0.07092 1.17921 D29 0.99798 -0.00001 0.00000 0.05208 0.05157 1.04955 D30 -0.93523 -0.00031 0.00000 0.03659 0.03614 -0.89909 D31 -3.06069 0.00045 0.00000 0.05986 0.05922 -3.00148 D32 3.05048 0.00019 0.00000 0.06432 0.06414 3.11462 D33 1.11726 -0.00011 0.00000 0.04882 0.04872 1.16598 D34 -1.00820 0.00066 0.00000 0.07209 0.07179 -0.93641 D35 0.01802 -0.00002 0.00000 -0.01515 -0.01530 0.00272 D36 2.17594 0.00046 0.00000 -0.00888 -0.00905 2.16690 D37 -2.07803 0.00033 0.00000 -0.00828 -0.00842 -2.08645 D38 -2.13987 -0.00049 0.00000 -0.02546 -0.02543 -2.16530 D39 0.01805 -0.00001 0.00000 -0.01918 -0.01917 -0.00112 D40 2.04727 -0.00015 0.00000 -0.01858 -0.01855 2.02872 D41 2.11191 -0.00024 0.00000 -0.02091 -0.02102 2.09090 D42 -2.01335 0.00024 0.00000 -0.01464 -0.01477 -2.02811 D43 0.01587 0.00011 0.00000 -0.01404 -0.01414 0.00173 D44 -0.54667 -0.00021 0.00000 -0.04011 -0.03995 -0.58662 D45 1.15489 -0.00010 0.00000 -0.01251 -0.01331 1.14158 D46 2.94369 -0.00006 0.00000 0.00767 0.00748 2.95117 D47 -2.70450 -0.00034 0.00000 -0.04366 -0.04331 -2.74781 D48 -1.00295 -0.00023 0.00000 -0.01606 -0.01667 -1.01962 D49 0.78585 -0.00019 0.00000 0.00412 0.00412 0.78997 D50 1.56573 -0.00020 0.00000 -0.04500 -0.04466 1.52107 D51 -3.01590 -0.00009 0.00000 -0.01739 -0.01802 -3.03392 D52 -1.22710 -0.00005 0.00000 0.00279 0.00277 -1.22433 D53 0.96497 0.00010 0.00000 0.07140 0.07194 1.03691 D54 2.91889 0.00073 0.00000 0.06346 0.06368 2.98257 D55 -1.24666 -0.00036 0.00000 0.06333 0.06229 -1.18437 D56 -1.15163 0.00038 0.00000 0.08178 0.08229 -1.06935 D57 0.80229 0.00101 0.00000 0.07384 0.07403 0.87632 D58 2.91992 -0.00008 0.00000 0.07371 0.07264 2.99256 D59 3.07977 0.00010 0.00000 0.06948 0.07001 -3.13341 D60 -1.24950 0.00073 0.00000 0.06153 0.06175 -1.18774 D61 0.86814 -0.00036 0.00000 0.06140 0.06036 0.92850 D62 0.01308 -0.00007 0.00000 -0.02169 -0.02137 -0.00829 D63 -3.12791 -0.00023 0.00000 -0.03514 -0.03483 3.12044 D64 -0.00964 0.00017 0.00000 0.02154 0.02127 0.01163 D65 3.13089 0.00005 0.00000 0.02949 0.02892 -3.12338 D66 0.08547 -0.00031 0.00000 -0.07538 -0.07613 0.00934 D67 1.89740 -0.00008 0.00000 -0.03352 -0.03374 1.86366 D68 -1.70450 -0.00005 0.00000 -0.08760 -0.08783 -1.79233 D69 -1.80645 -0.00006 0.00000 -0.04199 -0.04247 -1.84892 D70 0.00548 0.00017 0.00000 -0.00013 -0.00009 0.00539 D71 2.68677 0.00020 0.00000 -0.05421 -0.05418 2.63259 D72 1.81562 -0.00029 0.00000 0.03450 0.03314 1.84875 D73 -2.65564 -0.00006 0.00000 0.07636 0.07553 -2.58012 D74 0.02565 -0.00003 0.00000 0.02228 0.02143 0.04708 D75 -1.96827 -0.00030 0.00000 0.01447 0.01535 -1.95292 D76 1.17256 -0.00009 0.00000 0.03156 0.03244 1.20501 D77 -0.01161 -0.00008 0.00000 0.01344 0.01320 0.00159 D78 3.12922 0.00013 0.00000 0.03053 0.03030 -3.12366 D79 2.67627 0.00059 0.00000 -0.06125 -0.06167 2.61460 D80 -0.46609 0.00080 0.00000 -0.04416 -0.04457 -0.51065 D81 1.93884 -0.00026 0.00000 0.00063 -0.00008 1.93876 D82 -1.20141 -0.00011 0.00000 -0.00943 -0.00979 -1.21120 D83 0.00236 -0.00021 0.00000 -0.01320 -0.01302 -0.01066 D84 -3.13789 -0.00006 0.00000 -0.02325 -0.02273 3.12257 D85 -2.70150 -0.00064 0.00000 0.02865 0.02769 -2.67381 D86 0.44144 -0.00049 0.00000 0.01859 0.01798 0.45942 Item Value Threshold Converged? Maximum Force 0.007276 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.183176 0.001800 NO RMS Displacement 0.050991 0.001200 NO Predicted change in Energy= 3.032416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436931 -0.076190 0.021856 2 6 0 -0.415067 -1.472344 0.066206 3 6 0 -0.858203 -2.172498 -1.058120 4 6 0 -1.974698 -1.619631 -1.874780 5 6 0 -1.997122 -0.098580 -1.923528 6 6 0 -0.894685 0.535172 -1.147007 7 8 0 0.195380 -0.906935 -4.378536 8 6 0 0.832313 -0.109685 -2.252320 9 6 0 0.868410 -1.516735 -2.205346 10 6 0 0.408331 0.268693 -3.626249 11 8 0 0.229135 1.323109 -4.214555 12 6 0 0.475264 -2.014223 -3.548801 13 8 0 0.356670 -3.115754 -4.061467 14 1 0 1.494804 0.545716 -1.678703 15 1 0 1.522418 -2.119194 -1.570008 16 1 0 -1.940196 -2.036567 -2.917654 17 1 0 -2.936519 -1.989862 -1.420347 18 1 0 -1.972741 0.251418 -2.990920 19 1 0 -2.968747 0.272084 -1.491330 20 1 0 -0.692975 -3.258915 -1.145596 21 1 0 0.084891 -1.996325 0.893510 22 1 0 0.044112 0.515278 0.814085 23 1 0 -0.757259 1.617397 -1.302690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397030 0.000000 3 C 2.395480 1.396672 0.000000 4 C 2.888627 2.494307 1.489683 0.000000 5 C 2.493836 2.889493 2.519366 1.521997 0.000000 6 C 1.396261 2.394169 2.709374 2.517788 1.489964 7 O 4.522544 4.521953 3.706325 3.389095 3.389332 8 C 2.604608 2.964517 2.922183 3.209639 2.848497 9 C 2.956268 2.609450 2.174246 2.864110 3.209652 10 C 3.760596 4.164542 3.762819 3.508879 2.969907 11 O 4.510971 5.153103 4.833700 4.357883 3.496602 12 C 4.163852 3.762259 2.829607 2.993386 3.524754 13 O 5.151920 4.509330 3.374276 3.529201 4.383431 14 H 2.647691 3.280988 3.648349 4.094462 3.559299 15 H 3.247606 2.617146 2.435616 3.545739 4.073699 16 H 3.839741 3.398204 2.155703 1.123661 2.178835 17 H 3.462663 2.972438 2.117537 1.126357 2.170854 18 H 3.397479 3.839756 3.294431 2.178669 1.123574 19 H 2.970037 3.462692 3.258534 2.171118 1.126162 20 H 3.399742 2.176587 1.102386 2.204943 3.506237 21 H 2.172325 1.099520 2.174700 3.470912 3.983958 22 H 1.099483 2.172743 3.397567 3.982891 3.469580 23 H 2.173769 3.396686 3.799119 3.505394 2.206190 6 7 8 9 10 6 C 0.000000 7 O 3.702796 0.000000 8 C 2.149438 2.358407 0.000000 9 C 2.904981 2.355330 1.408297 0.000000 10 C 2.813450 1.411873 1.486812 2.327744 0.000000 11 O 3.360605 2.236320 2.503415 3.536992 1.220659 12 C 3.760956 1.411694 2.331439 1.485573 2.285209 13 O 4.836241 2.237282 3.540579 2.502783 3.412707 14 H 2.447953 3.329835 1.094296 2.218880 2.247243 15 H 3.614828 3.334431 2.231574 1.092858 3.342353 16 H 3.292739 2.823284 3.441272 2.943787 3.366290 17 H 3.258773 4.442117 4.293174 3.913765 4.599467 18 H 2.154700 2.822767 2.923056 3.437388 2.464436 19 H 2.118845 4.442718 3.895242 4.293422 3.995315 20 H 3.799446 4.095471 3.670012 2.568304 4.450902 21 H 3.395844 5.384556 3.743567 3.232154 5.065880 22 H 2.174309 5.385990 3.227179 3.731691 4.462065 23 H 1.101968 4.091528 2.532064 3.644225 2.928570 11 12 13 14 15 11 O 0.000000 12 C 3.411978 0.000000 13 O 4.443334 1.220763 0.000000 14 H 2.938844 3.330168 4.514342 0.000000 15 H 4.529422 2.241243 2.925657 2.667269 0.000000 16 H 4.204209 2.496657 2.783621 4.472406 3.716541 17 H 5.367005 4.021340 4.369009 5.111999 4.463322 18 H 2.737529 3.381877 4.232030 3.719193 4.455887 19 H 4.329787 4.617531 5.398282 4.475854 5.088709 20 H 5.591399 2.947784 3.102346 4.421063 2.527262 21 H 6.093585 4.459466 5.087119 3.881508 2.854908 22 H 5.096474 5.061526 6.087126 2.884342 3.848342 23 H 3.088451 4.444411 5.590564 2.522236 4.385259 16 17 18 19 20 16 H 0.000000 17 H 1.799102 0.000000 18 H 2.289390 2.901535 0.000000 19 H 2.902101 2.263290 1.800340 0.000000 20 H 2.487948 2.592194 4.167189 4.215048 0.000000 21 H 4.315967 3.805640 4.937104 4.489749 2.521342 22 H 4.937133 4.489162 4.314555 3.801500 4.316038 23 H 4.166402 4.216081 2.488657 2.595405 4.879265 21 22 23 21 H 0.000000 22 H 2.513190 0.000000 23 H 4.311786 2.517459 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 2.279652 0.685624 -0.705559 2 6 0 2.278370 -0.711300 -0.688401 3 6 0 1.365287 -1.357324 0.148034 4 6 0 1.008888 -0.744937 1.458422 5 6 0 1.009389 0.776930 1.438576 6 6 0 1.362995 1.351785 0.110231 7 8 0 -2.080470 0.001270 0.281557 8 6 0 -0.296067 0.702099 -1.092061 9 6 0 -0.300185 -0.706187 -1.088724 10 6 0 -1.422308 1.142185 -0.226893 11 8 0 -1.882976 2.222031 0.107361 12 6 0 -1.430788 -1.143007 -0.229739 13 8 0 -1.896205 -2.221281 0.103391 14 1 0 0.023396 1.317871 -1.938377 15 1 0 0.048417 -1.349017 -1.900871 16 1 0 0.010703 -1.123857 1.808651 17 1 0 1.763808 -1.105770 2.212462 18 1 0 0.011097 1.165323 1.777666 19 1 0 1.765572 1.157306 2.181370 20 1 0 1.197919 -2.443811 0.065629 21 1 0 2.862832 -1.278689 -1.426925 22 1 0 2.865984 1.234323 -1.456564 23 1 0 1.196085 2.434945 -0.004826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2136202 0.8792378 0.6757351 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 470.2088219283 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) = -0.500445234115E-01 A.U. after 15 cycles Convg = 0.5922D-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 -0.000011616 -0.003459660 0.002146044 2 6 -0.000929565 0.002467849 0.001007480 3 6 0.002316638 0.001199397 -0.000903571 4 6 0.000318626 -0.000103739 -0.000459920 5 6 0.000572953 -0.000255189 -0.000359117 6 6 0.002584286 0.000228962 -0.001899146 7 8 -0.000753787 0.000325677 0.000464940 8 6 -0.000057353 0.005221549 0.001284705 9 6 -0.002037121 -0.008274617 0.001656044 10 6 0.000449726 -0.001750069 -0.002668362 11 8 -0.000513689 -0.000821572 0.000452441 12 6 -0.001212040 0.002069907 -0.001602150 13 8 -0.000303087 0.001049246 0.000238001 14 1 -0.001925872 0.001220229 0.000240452 15 1 0.000072194 0.000093076 0.000286636 16 1 0.001071247 -0.000093922 -0.000249581 17 1 0.000068417 0.000072340 0.000082186 18 1 0.000575908 0.000147344 -0.000284796 19 1 0.000117619 -0.000041655 0.000029550 20 1 0.000332005 0.000270466 0.000227137 21 1 -0.000159589 0.000107443 -0.000050105 22 1 -0.000127560 -0.000168186 0.000013212 23 1 -0.000448338 0.000495126 0.000347919 ------------------------------------------------------------------- Cartesian Forces: Max 0.008274617 RMS 0.001604086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003828826 RMS 0.000828300 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 --- -0.03992 -0.00005 0.00229 0.00633 0.00711 Eigenvalues --- 0.01051 0.01241 0.01306 0.01610 0.01781 Eigenvalues --- 0.02069 0.02163 0.02578 0.02743 0.03014 Eigenvalues --- 0.03385 0.03454 0.03543 0.03660 0.03807 Eigenvalues --- 0.03905 0.04338 0.04839 0.04941 0.06064 Eigenvalues --- 0.06658 0.07473 0.07748 0.07951 0.08185 Eigenvalues --- 0.09221 0.10575 0.11087 0.11226 0.11973 Eigenvalues --- 0.13079 0.14641 0.16494 0.17357 0.24399 Eigenvalues --- 0.30502 0.31453 0.31706 0.32089 0.33330 Eigenvalues --- 0.33780 0.35198 0.35215 0.35541 0.36161 Eigenvalues --- 0.36860 0.38018 0.38457 0.38620 0.40412 Eigenvalues --- 0.41023 0.43233 0.50508 0.53103 0.61270 Eigenvalues --- 0.67823 1.17374 1.18377 Eigenvectors required to have negative eigenvalues: R7 R15 D68 D71 D73 1 0.51257 0.48439 0.17185 0.17057 -0.16312 D85 D72 D79 D14 D86 1 -0.15404 -0.14215 0.14103 0.14080 -0.14079 RFO step: Lambda0=1.640639353D-04 Lambda=-1.97393945D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10102621 RMS(Int)= 0.00358519 Iteration 2 RMS(Cart)= 0.00506472 RMS(Int)= 0.00125927 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00125926 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64000 -0.00121 0.00000 0.00112 0.00134 2.64134 R2 2.63855 0.00267 0.00000 -0.00143 -0.00040 2.63815 R3 2.07772 -0.00014 0.00000 -0.00097 -0.00097 2.07676 R4 2.63933 0.00126 0.00000 -0.01054 -0.01136 2.62797 R5 2.07779 -0.00016 0.00000 -0.00077 -0.00077 2.07702 R6 2.81509 -0.00109 0.00000 -0.00037 -0.00045 2.81464 R7 4.10873 -0.00335 0.00000 0.04180 0.04060 4.14933 R8 2.08321 -0.00023 0.00000 -0.00022 -0.00022 2.08299 R9 2.87616 -0.00074 0.00000 0.00056 0.00046 2.87662 R10 2.12341 0.00030 0.00000 0.00107 0.00107 2.12448 R11 2.12851 -0.00005 0.00000 0.00014 0.00014 2.12864 R12 2.81562 -0.00085 0.00000 0.00318 0.00316 2.81878 R13 2.12325 0.00033 0.00000 0.00147 0.00147 2.12472 R14 2.12814 -0.00010 0.00000 0.00006 0.00006 2.12820 R15 4.06185 -0.00278 0.00000 0.00093 0.00200 4.06385 R16 2.08242 0.00038 0.00000 0.00193 0.00193 2.08435 R17 2.66805 -0.00108 0.00000 -0.01120 -0.01112 2.65693 R18 2.66772 -0.00052 0.00000 -0.00822 -0.00861 2.65911 R19 2.66129 0.00383 0.00000 0.00960 0.00982 2.67112 R20 2.80967 0.00138 0.00000 0.01427 0.01471 2.82438 R21 2.06792 -0.00031 0.00000 -0.00527 -0.00527 2.06265 R22 2.80733 0.00093 0.00000 0.00372 0.00340 2.81072 R23 2.06520 0.00016 0.00000 -0.00247 -0.00247 2.06273 R24 2.30671 -0.00085 0.00000 -0.00064 -0.00064 2.30607 R25 2.30691 -0.00102 0.00000 -0.00058 -0.00058 2.30633 A1 2.05928 -0.00016 0.00000 -0.00075 -0.00104 2.05824 A2 2.10353 -0.00005 0.00000 -0.00235 -0.00238 2.10115 A3 2.10725 0.00021 0.00000 0.00114 0.00122 2.10847 A4 2.06062 0.00011 0.00000 0.00394 0.00194 2.06256 A5 2.10280 -0.00012 0.00000 -0.00379 -0.00300 2.09980 A6 2.10723 0.00000 0.00000 0.00051 0.00155 2.10878 A7 2.08640 -0.00009 0.00000 -0.00501 -0.00254 2.08386 A8 1.59240 0.00200 0.00000 0.09184 0.08989 1.68229 A9 2.10640 0.00017 0.00000 -0.00701 -0.00732 2.09908 A10 1.76602 -0.00193 0.00000 -0.09098 -0.09231 1.67371 A11 2.02038 -0.00003 0.00000 0.01437 0.01255 2.03293 A12 1.70756 -0.00022 0.00000 -0.01053 -0.00807 1.69950 A13 1.98177 0.00046 0.00000 -0.00439 -0.00542 1.97635 A14 1.92631 -0.00070 0.00000 -0.00143 -0.00071 1.92561 A15 1.87217 -0.00003 0.00000 -0.00327 -0.00340 1.86877 A16 1.91936 0.00035 0.00000 0.00841 0.00763 1.92699 A17 1.90587 -0.00045 0.00000 -0.00628 -0.00491 1.90096 A18 1.85324 0.00035 0.00000 0.00735 0.00720 1.86044 A19 1.97957 0.00033 0.00000 0.00496 0.00411 1.98368 A20 1.91922 0.00038 0.00000 0.00716 0.00687 1.92609 A21 1.90642 -0.00045 0.00000 -0.00747 -0.00666 1.89976 A22 1.92469 -0.00056 0.00000 -0.00010 -0.00019 1.92450 A23 1.87377 0.00009 0.00000 -0.00572 -0.00514 1.86863 A24 1.85541 0.00020 0.00000 0.00041 0.00029 1.85570 A25 2.08590 -0.00039 0.00000 -0.01091 -0.00996 2.07594 A26 1.60652 0.00175 0.00000 0.04945 0.04858 1.65509 A27 2.10296 0.00055 0.00000 0.00697 0.00597 2.10893 A28 1.77101 -0.00202 0.00000 -0.02599 -0.02726 1.74376 A29 2.02236 -0.00016 0.00000 -0.00770 -0.00795 2.01441 A30 1.69289 0.00027 0.00000 0.00510 0.00636 1.69925 A31 1.88603 0.00034 0.00000 -0.00596 -0.00616 1.87988 A32 1.87883 -0.00019 0.00000 -0.01221 -0.01767 1.86117 A33 1.74135 0.00028 0.00000 -0.07885 -0.07696 1.66439 A34 1.60799 -0.00057 0.00000 -0.00313 -0.00116 1.60682 A35 1.86753 -0.00082 0.00000 -0.01410 -0.01572 1.85181 A36 2.17171 0.00069 0.00000 0.04095 0.04074 2.21245 A37 2.09972 0.00047 0.00000 0.02360 0.02126 2.12098 A38 1.87400 -0.00018 0.00000 0.00820 0.00323 1.87723 A39 1.73757 0.00024 0.00000 0.01986 0.02091 1.75848 A40 1.57301 -0.00004 0.00000 -0.07394 -0.07082 1.50219 A41 1.87301 -0.00114 0.00000 -0.00068 0.00045 1.87346 A42 2.19631 -0.00005 0.00000 0.02210 0.02088 2.21719 A43 2.09382 0.00127 0.00000 0.00627 0.00514 2.09896 A44 1.90020 0.00069 0.00000 0.01251 0.01298 1.91318 A45 2.02676 -0.00053 0.00000 -0.00131 -0.00170 2.02506 A46 2.35613 -0.00015 0.00000 -0.01086 -0.01123 2.34489 A47 1.89793 0.00093 0.00000 0.00815 0.00757 1.90550 A48 2.02825 -0.00084 0.00000 -0.00509 -0.00487 2.02338 A49 2.35698 -0.00008 0.00000 -0.00294 -0.00272 2.35426 D1 -0.00532 0.00005 0.00000 -0.02706 -0.02727 -0.03259 D2 2.96800 0.00002 0.00000 -0.02262 -0.02376 2.94424 D3 -2.97483 -0.00002 0.00000 -0.01441 -0.01368 -2.98851 D4 -0.00150 -0.00005 0.00000 -0.00998 -0.01018 -0.01168 D5 0.61392 -0.00045 0.00000 0.02203 0.02234 0.63626 D6 -1.20842 0.00094 0.00000 0.02490 0.02731 -1.18111 D7 -2.94241 -0.00051 0.00000 -0.01178 -0.01102 -2.95342 D8 -2.70014 -0.00040 0.00000 0.00900 0.00832 -2.69182 D9 1.76069 0.00098 0.00000 0.01187 0.01329 1.77399 D10 0.02671 -0.00046 0.00000 -0.02481 -0.02503 0.00168 D11 -0.60371 0.00028 0.00000 0.00112 0.00077 -0.60294 D12 1.20459 -0.00080 0.00000 -0.05122 -0.05399 1.15060 D13 2.94764 0.00017 0.00000 -0.00875 -0.00968 2.93796 D14 2.70660 0.00032 0.00000 -0.00289 -0.00230 2.70430 D15 -1.76829 -0.00076 0.00000 -0.05524 -0.05706 -1.82534 D16 -0.02524 0.00021 0.00000 -0.01277 -0.01274 -0.03798 D17 0.57912 -0.00014 0.00000 0.02486 0.02529 0.60441 D18 2.74337 0.00011 0.00000 0.03158 0.03078 2.77415 D19 -1.52814 0.00016 0.00000 0.03773 0.03707 -1.49107 D20 -1.12949 -0.00132 0.00000 -0.02781 -0.02457 -1.15406 D21 1.03476 -0.00106 0.00000 -0.02108 -0.01908 1.01568 D22 3.04644 -0.00102 0.00000 -0.01493 -0.01279 3.03364 D23 -2.95270 0.00001 0.00000 0.02964 0.03098 -2.92172 D24 -0.78845 0.00027 0.00000 0.03637 0.03647 -0.75198 D25 1.22323 0.00031 0.00000 0.04252 0.04275 1.26599 D26 -1.05295 0.00053 0.00000 0.16301 0.16484 -0.88811 D27 -3.00158 0.00173 0.00000 0.15323 0.15472 -2.84687 D28 1.17921 0.00042 0.00000 0.15937 0.16142 1.34063 D29 1.04955 0.00065 0.00000 0.16722 0.16613 1.21568 D30 -0.89909 0.00185 0.00000 0.15745 0.15601 -0.74308 D31 -3.00148 0.00054 0.00000 0.16358 0.16271 -2.83877 D32 3.11462 0.00004 0.00000 0.15528 0.15586 -3.01270 D33 1.16598 0.00124 0.00000 0.14551 0.14574 1.31172 D34 -0.93641 -0.00007 0.00000 0.15165 0.15244 -0.78397 D35 0.00272 0.00006 0.00000 -0.02549 -0.02490 -0.02218 D36 2.16690 -0.00015 0.00000 -0.01650 -0.01678 2.15012 D37 -2.08645 0.00005 0.00000 -0.01624 -0.01640 -2.10285 D38 -2.16530 0.00037 0.00000 -0.02688 -0.02587 -2.19117 D39 -0.00112 0.00016 0.00000 -0.01790 -0.01775 -0.01887 D40 2.02872 0.00036 0.00000 -0.01764 -0.01737 2.01135 D41 2.09090 0.00001 0.00000 -0.03688 -0.03605 2.05485 D42 -2.02811 -0.00020 0.00000 -0.02790 -0.02793 -2.05604 D43 0.00173 -0.00001 0.00000 -0.02764 -0.02754 -0.02582 D44 -0.58662 0.00030 0.00000 0.00603 0.00564 -0.58098 D45 1.14158 0.00104 0.00000 0.04574 0.04377 1.18534 D46 2.95117 0.00019 0.00000 0.03487 0.03397 2.98513 D47 -2.74781 0.00000 0.00000 -0.00695 -0.00632 -2.75413 D48 -1.01962 0.00073 0.00000 0.03276 0.03181 -0.98781 D49 0.78997 -0.00011 0.00000 0.02190 0.02201 0.81198 D50 1.52107 0.00001 0.00000 -0.00420 -0.00371 1.51736 D51 -3.03392 0.00074 0.00000 0.03551 0.03442 -2.99950 D52 -1.22433 -0.00010 0.00000 0.02464 0.02462 -1.19971 D53 1.03691 -0.00077 0.00000 0.10776 0.10706 1.14396 D54 2.98257 -0.00161 0.00000 0.05624 0.05661 3.03919 D55 -1.18437 -0.00122 0.00000 0.06806 0.06844 -1.11593 D56 -1.06935 -0.00048 0.00000 0.11053 0.10992 -0.95943 D57 0.87632 -0.00133 0.00000 0.05901 0.05947 0.93579 D58 2.99256 -0.00094 0.00000 0.07083 0.07130 3.06386 D59 -3.13341 0.00011 0.00000 0.12356 0.12305 -3.01036 D60 -1.18774 -0.00074 0.00000 0.07204 0.07261 -1.11513 D61 0.92850 -0.00034 0.00000 0.08387 0.08443 1.01293 D62 -0.00829 -0.00021 0.00000 -0.03235 -0.03180 -0.04009 D63 3.12044 0.00045 0.00000 -0.01033 -0.00924 3.11120 D64 0.01163 0.00010 0.00000 0.01327 0.01231 0.02394 D65 -3.12338 -0.00010 0.00000 -0.00177 -0.00309 -3.12647 D66 0.00934 -0.00003 0.00000 -0.15608 -0.15447 -0.14512 D67 1.86366 -0.00031 0.00000 -0.13057 -0.12929 1.73437 D68 -1.79233 0.00019 0.00000 -0.07545 -0.07281 -1.86514 D69 -1.84892 0.00008 0.00000 -0.05617 -0.05589 -1.90481 D70 0.00539 -0.00020 0.00000 -0.03065 -0.03071 -0.02532 D71 2.63259 0.00030 0.00000 0.02447 0.02577 2.65836 D72 1.84875 -0.00057 0.00000 -0.14873 -0.14951 1.69925 D73 -2.58012 -0.00085 0.00000 -0.12322 -0.12433 -2.70444 D74 0.04708 -0.00035 0.00000 -0.06809 -0.06785 -0.02077 D75 -1.95292 0.00061 0.00000 0.08893 0.09081 -1.86211 D76 1.20501 -0.00023 0.00000 0.06081 0.06228 1.26729 D77 0.00159 0.00026 0.00000 0.03977 0.03958 0.04118 D78 -3.12366 -0.00058 0.00000 0.01165 0.01106 -3.11260 D79 2.61460 0.00099 0.00000 0.13509 0.13549 2.75009 D80 -0.51065 0.00015 0.00000 0.10697 0.10697 -0.40369 D81 1.93876 -0.00038 0.00000 0.02848 0.02487 1.96363 D82 -1.21120 -0.00013 0.00000 0.04758 0.04443 -1.16677 D83 -0.01066 0.00007 0.00000 0.01174 0.01264 0.00198 D84 3.12257 0.00032 0.00000 0.03085 0.03219 -3.12843 D85 -2.67381 0.00001 0.00000 -0.04524 -0.04492 -2.71873 D86 0.45942 0.00026 0.00000 -0.02614 -0.02537 0.43405 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.527614 0.001800 NO RMS Displacement 0.101209 0.001200 NO Predicted change in Energy=-1.382659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484349 -0.038869 0.037492 2 6 0 -0.436350 -1.432452 0.133891 3 6 0 -0.809963 -2.180775 -0.977129 4 6 0 -1.897754 -1.680769 -1.863217 5 6 0 -1.918273 -0.164099 -1.991694 6 6 0 -0.867194 0.519303 -1.183503 7 8 0 0.063801 -0.781840 -4.362473 8 6 0 0.890937 -0.129450 -2.238363 9 6 0 0.845750 -1.541866 -2.270048 10 6 0 0.425272 0.330403 -3.582054 11 8 0 0.290773 1.421989 -4.110764 12 6 0 0.324352 -1.938896 -3.605258 13 8 0 0.077469 -3.001564 -4.152345 14 1 0 1.540397 0.489613 -1.616792 15 1 0 1.463527 -2.232527 -1.693141 16 1 0 -1.825844 -2.159227 -2.878003 17 1 0 -2.872931 -2.022498 -1.414780 18 1 0 -1.837052 0.138077 -3.071630 19 1 0 -2.913939 0.218232 -1.630046 20 1 0 -0.606671 -3.263589 -1.011618 21 1 0 0.032377 -1.912430 1.004500 22 1 0 -0.063943 0.588400 0.835947 23 1 0 -0.753806 1.600263 -1.371271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397737 0.000000 3 C 2.392330 1.390662 0.000000 4 C 2.882055 2.487127 1.489445 0.000000 5 C 2.487854 2.884948 2.514891 1.522240 0.000000 6 C 1.396050 2.393846 2.708558 2.522772 1.491636 7 O 4.495794 4.570639 3.765772 3.301826 3.151320 8 C 2.660664 3.014481 2.948170 3.213118 2.820232 9 C 3.058252 2.726661 2.195730 2.776981 3.100895 10 C 3.750318 4.202178 3.823278 3.520747 2.875062 11 O 4.465752 5.166588 4.900122 4.412281 3.447610 12 C 4.187329 3.849206 2.872670 2.835329 3.283726 13 O 5.162163 4.593250 3.397532 3.299411 4.086882 14 H 2.667498 3.266000 3.614462 4.073348 3.539815 15 H 3.406090 2.754579 2.384137 3.410509 3.975437 16 H 3.846510 3.395645 2.155412 1.124227 2.185091 17 H 3.427711 2.946772 2.114812 1.126430 2.167452 18 H 3.395255 3.834565 3.289213 2.184524 1.124353 19 H 2.957987 3.460444 3.257030 2.166380 1.126196 20 H 3.393289 2.166626 1.102272 2.213015 3.505380 21 H 2.170793 1.099111 2.169885 3.464516 3.979809 22 H 1.098972 2.171500 3.392952 3.974604 3.464152 23 H 2.178067 3.400537 3.801941 3.509387 2.203153 6 7 8 9 10 6 C 0.000000 7 O 3.558873 0.000000 8 C 2.150496 2.370994 0.000000 9 C 2.891915 2.359518 1.413494 0.000000 10 C 2.731153 1.405987 1.494595 2.324554 0.000000 11 O 3.274841 2.229739 2.504604 3.532799 1.220321 12 C 3.650673 1.407139 2.337416 1.487371 2.271660 13 O 4.701373 2.229689 3.545998 2.502802 3.398265 14 H 2.446450 3.366852 1.091507 2.244145 2.265195 15 H 3.642055 3.345005 2.246789 1.091551 3.348817 16 H 3.311323 2.769766 3.451092 2.808586 3.429499 17 H 3.246109 4.341950 4.292858 3.845918 4.594710 18 H 2.156613 2.475028 2.864931 3.265297 2.327150 19 H 2.116414 4.163321 3.868852 4.200334 3.869528 20 H 3.795746 4.223369 3.683825 2.580214 4.537491 21 H 3.392626 5.484854 3.798988 3.394343 5.120659 22 H 2.174435 5.377495 3.298255 3.874633 4.452485 23 H 1.102991 3.910267 2.539475 3.638593 2.808973 11 12 13 14 15 11 O 0.000000 12 C 3.398854 0.000000 13 O 4.428888 1.220459 0.000000 14 H 2.941221 3.366069 4.556041 0.000000 15 H 4.536049 2.245023 2.925792 2.724296 0.000000 16 H 4.338763 2.280523 2.440508 4.465264 3.497032 17 H 5.398318 3.876571 4.142185 5.082222 4.350456 18 H 2.693671 3.044706 3.832842 3.694224 4.291132 19 H 4.227667 4.363621 5.067307 4.462615 5.017211 20 H 5.689002 3.057545 3.225038 4.366081 2.411075 21 H 6.111550 4.619071 5.270797 3.862009 3.070492 22 H 5.028980 5.124675 6.147430 2.932507 4.084983 23 H 2.937302 4.321894 5.440791 2.560702 4.439645 16 17 18 19 20 16 H 0.000000 17 H 1.804469 0.000000 18 H 2.305476 2.913122 0.000000 19 H 2.897181 2.251419 1.801188 0.000000 20 H 2.487849 2.615107 4.162789 4.222441 0.000000 21 H 4.311349 3.782308 4.930941 4.490137 2.509731 22 H 4.944408 4.446682 4.314611 3.786901 4.306492 23 H 4.189662 4.197259 2.490508 2.577431 4.879350 21 22 23 21 H 0.000000 22 H 2.508354 0.000000 23 H 4.312933 2.524201 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 2.270637 0.925995 -0.488885 2 6 0 2.416029 -0.454444 -0.652946 3 6 0 1.510695 -1.291159 -0.009346 4 6 0 0.976402 -0.901580 1.325273 5 6 0 0.786063 0.600685 1.480793 6 6 0 1.199422 1.383803 0.280444 7 8 0 -2.044047 -0.080930 0.273855 8 6 0 -0.309487 0.748182 -1.113764 9 6 0 -0.256449 -0.663809 -1.151653 10 6 0 -1.467200 1.096047 -0.234842 11 8 0 -1.982345 2.142842 0.122970 12 6 0 -1.346982 -1.172035 -0.277172 13 8 0 -1.739462 -2.278860 0.055118 14 1 0 0.052445 1.436316 -1.879835 15 1 0 0.137008 -1.285546 -1.957951 16 1 0 0.013036 -1.442423 1.533360 17 1 0 1.717852 -1.257362 2.095024 18 1 0 -0.280420 0.834041 1.749732 19 1 0 1.415714 0.959906 2.342660 20 1 0 1.468877 -2.363370 -0.261571 21 1 0 3.123987 -0.853582 -1.392897 22 1 0 2.870414 1.623488 -1.090142 23 1 0 0.933139 2.454013 0.298665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331415 0.8945769 0.6809884 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0634302245 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) = -0.483499679777E-01 A.U. after 16 cycles Convg = 0.4048D-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 0.003410630 0.000594558 -0.003153072 2 6 0.002097633 0.000925001 -0.000172593 3 6 -0.002381920 -0.001145967 -0.001844464 4 6 -0.001319713 -0.000155161 0.001634252 5 6 -0.001235628 0.000511926 0.000352401 6 6 -0.003536689 0.000617673 0.002994332 7 8 0.001703713 0.000299372 -0.001554002 8 6 -0.004285234 -0.009241961 -0.006230085 9 6 0.002101096 0.004285518 0.004564743 10 6 0.002971304 0.004408176 0.003098805 11 8 0.000377036 0.001516628 -0.000527817 12 6 0.002366169 -0.001251124 0.001473993 13 8 0.001150197 -0.001901352 -0.001122841 14 1 0.000026128 -0.000268355 -0.000661093 15 1 0.001618886 0.001057065 -0.000021199 16 1 -0.003009866 0.000209497 0.000997136 17 1 -0.000269646 -0.000289175 -0.000663241 18 1 -0.001680497 -0.000595345 0.000483306 19 1 -0.000172930 0.000225978 -0.000274108 20 1 -0.000630987 0.000249492 -0.000561525 21 1 0.000054179 -0.000056985 0.000380781 22 1 0.000057896 0.000232500 0.000275974 23 1 0.000588246 -0.000227958 0.000530319 ------------------------------------------------------------------- Cartesian Forces: Max 0.009241961 RMS 0.002199448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006323325 RMS 0.001691438 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 --- -0.04033 -0.00202 0.00279 0.00648 0.00717 Eigenvalues --- 0.01052 0.01249 0.01330 0.01618 0.01795 Eigenvalues --- 0.02153 0.02281 0.02586 0.02761 0.03082 Eigenvalues --- 0.03380 0.03503 0.03545 0.03663 0.03822 Eigenvalues --- 0.03915 0.04327 0.04853 0.04961 0.06622 Eigenvalues --- 0.06760 0.07496 0.07747 0.07957 0.08340 Eigenvalues --- 0.09441 0.10958 0.11087 0.11530 0.11990 Eigenvalues --- 0.13121 0.14615 0.16485 0.17308 0.24381 Eigenvalues --- 0.30571 0.31454 0.31721 0.32094 0.33328 Eigenvalues --- 0.33778 0.35199 0.35217 0.35545 0.36165 Eigenvalues --- 0.36853 0.38015 0.38448 0.38613 0.40425 Eigenvalues --- 0.40999 0.43361 0.50487 0.53148 0.61210 Eigenvalues --- 0.67763 1.17374 1.18392 Eigenvectors required to have negative eigenvalues: R7 R15 D68 D73 D71 1 0.51495 0.48605 0.17240 -0.17045 0.16994 D72 D85 D79 D80 D86 1 -0.15232 -0.15158 0.15021 0.14813 -0.13943 RFO step: Lambda0=4.608925309D-05 Lambda=-4.91861104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11971663 RMS(Int)= 0.00517136 Iteration 2 RMS(Cart)= 0.00749869 RMS(Int)= 0.00084395 Iteration 3 RMS(Cart)= 0.00002460 RMS(Int)= 0.00084379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64134 -0.00251 0.00000 -0.00737 -0.00774 2.63360 R2 2.63815 -0.00307 0.00000 0.00215 0.00209 2.64024 R3 2.07676 0.00036 0.00000 0.00109 0.00109 2.07785 R4 2.62797 0.00003 0.00000 0.01396 0.01366 2.64163 R5 2.07702 0.00035 0.00000 0.00152 0.00152 2.07853 R6 2.81464 0.00270 0.00000 -0.00280 -0.00231 2.81233 R7 4.14933 0.00402 0.00000 -0.02027 -0.02022 4.12911 R8 2.08299 -0.00034 0.00000 -0.00178 -0.00178 2.08122 R9 2.87662 0.00158 0.00000 0.00140 0.00185 2.87847 R10 2.12448 -0.00118 0.00000 -0.00556 -0.00556 2.11892 R11 2.12864 0.00006 0.00000 0.00087 0.00087 2.12951 R12 2.81878 0.00247 0.00000 -0.00285 -0.00301 2.81577 R13 2.12472 -0.00075 0.00000 -0.00302 -0.00302 2.12170 R14 2.12820 0.00014 0.00000 0.00071 0.00071 2.12891 R15 4.06385 0.00371 0.00000 0.03104 0.03086 4.09471 R16 2.08435 -0.00025 0.00000 0.00008 0.00008 2.08443 R17 2.65693 0.00092 0.00000 0.00880 0.00854 2.66547 R18 2.65911 0.00180 0.00000 0.00973 0.00935 2.66845 R19 2.67112 -0.00273 0.00000 -0.01255 -0.01214 2.65898 R20 2.82438 -0.00191 0.00000 -0.01548 -0.01521 2.80916 R21 2.06265 -0.00051 0.00000 -0.00273 -0.00273 2.05992 R22 2.81072 -0.00028 0.00000 0.00942 0.00941 2.82013 R23 2.06273 0.00024 0.00000 0.00277 0.00277 2.06550 R24 2.30607 0.00154 0.00000 0.00038 0.00038 2.30646 R25 2.30633 0.00193 0.00000 0.00140 0.00140 2.30773 A1 2.05824 0.00061 0.00000 -0.01004 -0.01056 2.04769 A2 2.10115 -0.00023 0.00000 0.00707 0.00714 2.10829 A3 2.10847 -0.00027 0.00000 0.00450 0.00480 2.11327 A4 2.06256 0.00045 0.00000 0.00308 0.00243 2.06499 A5 2.09980 -0.00026 0.00000 0.00169 0.00191 2.10171 A6 2.10878 -0.00015 0.00000 -0.00281 -0.00255 2.10623 A7 2.08386 -0.00033 0.00000 -0.00374 -0.00363 2.08024 A8 1.68229 -0.00491 0.00000 -0.02686 -0.02745 1.65485 A9 2.09908 -0.00015 0.00000 -0.01686 -0.01735 2.08174 A10 1.67371 0.00632 0.00000 0.06157 0.06087 1.73458 A11 2.03293 0.00019 0.00000 0.01300 0.01323 2.04616 A12 1.69950 -0.00044 0.00000 -0.01335 -0.01329 1.68621 A13 1.97635 -0.00121 0.00000 -0.01063 -0.01228 1.96406 A14 1.92561 0.00168 0.00000 0.01377 0.01457 1.94017 A15 1.86877 0.00031 0.00000 0.00572 0.00596 1.87473 A16 1.92699 -0.00053 0.00000 -0.00179 -0.00146 1.92553 A17 1.90096 0.00090 0.00000 0.00701 0.00775 1.90871 A18 1.86044 -0.00112 0.00000 -0.01425 -0.01453 1.84591 A19 1.98368 -0.00078 0.00000 0.00380 0.00149 1.98517 A20 1.92609 -0.00096 0.00000 -0.00989 -0.00914 1.91695 A21 1.89976 0.00097 0.00000 0.00637 0.00700 1.90676 A22 1.92450 0.00166 0.00000 0.00649 0.00699 1.93149 A23 1.86863 -0.00032 0.00000 -0.00225 -0.00134 1.86729 A24 1.85570 -0.00056 0.00000 -0.00482 -0.00516 1.85054 A25 2.07594 0.00056 0.00000 0.02406 0.02442 2.10036 A26 1.65509 -0.00456 0.00000 -0.08900 -0.08867 1.56642 A27 2.10893 -0.00106 0.00000 -0.00617 -0.00651 2.10242 A28 1.74376 0.00513 0.00000 0.03996 0.03862 1.78237 A29 2.01441 0.00042 0.00000 -0.00671 -0.00695 2.00746 A30 1.69925 -0.00023 0.00000 0.02623 0.02678 1.72603 A31 1.87988 -0.00034 0.00000 0.00157 0.00119 1.88107 A32 1.86117 0.00069 0.00000 0.01593 0.01196 1.87313 A33 1.66439 0.00244 0.00000 0.05491 0.05588 1.72026 A34 1.60682 -0.00188 0.00000 -0.07309 -0.07145 1.53538 A35 1.85181 0.00247 0.00000 0.03214 0.03099 1.88280 A36 2.21245 -0.00022 0.00000 0.02141 0.02202 2.23446 A37 2.12098 -0.00275 0.00000 -0.04914 -0.04868 2.07231 A38 1.87723 -0.00081 0.00000 -0.02955 -0.03136 1.84588 A39 1.75848 0.00289 0.00000 0.13703 0.13782 1.89630 A40 1.50219 0.00003 0.00000 -0.01187 -0.00964 1.49255 A41 1.87346 -0.00062 0.00000 -0.02148 -0.02162 1.85183 A42 2.21719 0.00071 0.00000 0.01101 0.00959 2.22678 A43 2.09896 -0.00097 0.00000 -0.02838 -0.03058 2.06838 A44 1.91318 -0.00122 0.00000 -0.01857 -0.01843 1.89475 A45 2.02506 0.00104 0.00000 0.01106 0.01079 2.03585 A46 2.34489 0.00020 0.00000 0.00782 0.00752 2.35241 A47 1.90550 -0.00026 0.00000 0.00427 0.00399 1.90949 A48 2.02338 0.00054 0.00000 0.00164 0.00146 2.02484 A49 2.35426 -0.00027 0.00000 -0.00555 -0.00578 2.34848 D1 -0.03259 0.00050 0.00000 -0.01174 -0.01151 -0.04410 D2 2.94424 0.00073 0.00000 0.00133 0.00089 2.94513 D3 -2.98851 -0.00012 0.00000 -0.02134 -0.02048 -3.00899 D4 -0.01168 0.00011 0.00000 -0.00827 -0.00808 -0.01976 D5 0.63626 0.00059 0.00000 -0.02292 -0.02302 0.61324 D6 -1.18111 -0.00282 0.00000 -0.02226 -0.01960 -1.20072 D7 -2.95342 0.00052 0.00000 0.00374 0.00419 -2.94924 D8 -2.69182 0.00122 0.00000 -0.01300 -0.01377 -2.70559 D9 1.77399 -0.00219 0.00000 -0.01235 -0.01035 1.76364 D10 0.00168 0.00115 0.00000 0.01366 0.01344 0.01512 D11 -0.60294 -0.00130 0.00000 -0.01015 -0.01037 -0.61331 D12 1.15060 0.00310 0.00000 0.04502 0.04359 1.19419 D13 2.93796 -0.00051 0.00000 0.00842 0.00772 2.94568 D14 2.70430 -0.00153 0.00000 -0.02374 -0.02324 2.68106 D15 -1.82534 0.00287 0.00000 0.03143 0.03071 -1.79463 D16 -0.03798 -0.00074 0.00000 -0.00517 -0.00515 -0.04314 D17 0.60441 0.00049 0.00000 0.06766 0.06762 0.67203 D18 2.77415 0.00019 0.00000 0.06807 0.06773 2.84188 D19 -1.49107 -0.00010 0.00000 0.06150 0.06144 -1.42963 D20 -1.15406 0.00254 0.00000 0.06329 0.06435 -1.08971 D21 1.01568 0.00224 0.00000 0.06370 0.06446 1.08014 D22 3.03364 0.00195 0.00000 0.05713 0.05816 3.09181 D23 -2.92172 -0.00034 0.00000 0.04325 0.04314 -2.87857 D24 -0.75198 -0.00064 0.00000 0.04366 0.04325 -0.70872 D25 1.26599 -0.00093 0.00000 0.03709 0.03696 1.30295 D26 -0.88811 -0.00235 0.00000 0.07192 0.07164 -0.81647 D27 -2.84687 -0.00261 0.00000 0.04798 0.04872 -2.79814 D28 1.34063 -0.00171 0.00000 0.07482 0.07428 1.41491 D29 1.21568 -0.00240 0.00000 0.07485 0.07381 1.28949 D30 -0.74308 -0.00265 0.00000 0.05091 0.05090 -0.69219 D31 -2.83877 -0.00176 0.00000 0.07775 0.07645 -2.76232 D32 -3.01270 -0.00102 0.00000 0.09806 0.09747 -2.91524 D33 1.31172 -0.00127 0.00000 0.07412 0.07455 1.38627 D34 -0.78397 -0.00038 0.00000 0.10096 0.10011 -0.68386 D35 -0.02218 -0.00033 0.00000 -0.09998 -0.09943 -0.12161 D36 2.15012 0.00054 0.00000 -0.09629 -0.09625 2.05387 D37 -2.10285 -0.00010 0.00000 -0.10397 -0.10358 -2.20642 D38 -2.19117 -0.00123 0.00000 -0.10885 -0.10835 -2.29952 D39 -0.01887 -0.00036 0.00000 -0.10516 -0.10517 -0.12404 D40 2.01135 -0.00101 0.00000 -0.11284 -0.11249 1.89886 D41 2.05485 -0.00009 0.00000 -0.09470 -0.09447 1.96037 D42 -2.05604 0.00077 0.00000 -0.09102 -0.09129 -2.14733 D43 -0.02582 0.00013 0.00000 -0.09870 -0.09862 -0.12444 D44 -0.58098 -0.00032 0.00000 0.07900 0.07927 -0.50171 D45 1.18534 -0.00246 0.00000 0.00496 0.00457 1.18992 D46 2.98513 0.00012 0.00000 0.05416 0.05391 3.03904 D47 -2.75413 0.00022 0.00000 0.08415 0.08477 -2.66936 D48 -0.98781 -0.00191 0.00000 0.01010 0.01007 -0.97774 D49 0.81198 0.00066 0.00000 0.05930 0.05941 0.87139 D50 1.51736 0.00020 0.00000 0.08776 0.08804 1.60540 D51 -2.99950 -0.00193 0.00000 0.01371 0.01334 -2.98617 D52 -1.19971 0.00064 0.00000 0.06291 0.06267 -1.13704 D53 1.14396 0.00079 0.00000 0.12854 0.12894 1.27290 D54 3.03919 0.00440 0.00000 0.18491 0.18583 -3.05817 D55 -1.11593 0.00161 0.00000 0.13113 0.13051 -0.98542 D56 -0.95943 0.00033 0.00000 0.11809 0.11967 -0.83976 D57 0.93579 0.00394 0.00000 0.17446 0.17656 1.11235 D58 3.06386 0.00115 0.00000 0.12068 0.12124 -3.09809 D59 -3.01036 -0.00126 0.00000 0.10870 0.10888 -2.90148 D60 -1.11513 0.00234 0.00000 0.16508 0.16576 -0.94937 D61 1.01293 -0.00044 0.00000 0.11129 0.11045 1.12338 D62 -0.04009 0.00041 0.00000 -0.03027 -0.02928 -0.06937 D63 3.11120 -0.00072 0.00000 -0.05733 -0.05633 3.05487 D64 0.02394 -0.00021 0.00000 -0.00408 -0.00475 0.01919 D65 -3.12647 0.00071 0.00000 0.03050 0.02926 -3.09721 D66 -0.14512 0.00137 0.00000 -0.11104 -0.10983 -0.25496 D67 1.73437 0.00403 0.00000 0.02228 0.02300 1.75737 D68 -1.86514 0.00169 0.00000 -0.07612 -0.07560 -1.94074 D69 -1.90481 -0.00244 0.00000 -0.18865 -0.18862 -2.09343 D70 -0.02532 0.00022 0.00000 -0.05533 -0.05579 -0.08111 D71 2.65836 -0.00213 0.00000 -0.15373 -0.15439 2.50397 D72 1.69925 -0.00070 0.00000 -0.18505 -0.18530 1.51394 D73 -2.70444 0.00196 0.00000 -0.05172 -0.05247 -2.75691 D74 -0.02077 -0.00038 0.00000 -0.15013 -0.15107 -0.17184 D75 -1.86211 -0.00241 0.00000 0.01314 0.01404 -1.84807 D76 1.26729 -0.00100 0.00000 0.04713 0.04809 1.31538 D77 0.04118 -0.00037 0.00000 0.05497 0.05513 0.09630 D78 -3.11260 0.00104 0.00000 0.08896 0.08918 -3.02343 D79 2.75009 -0.00128 0.00000 0.07294 0.07249 2.82258 D80 -0.40369 0.00013 0.00000 0.10693 0.10653 -0.29715 D81 1.96363 0.00005 0.00000 0.05610 0.05482 2.01845 D82 -1.16677 -0.00113 0.00000 0.01213 0.01186 -1.15492 D83 0.00198 -0.00005 0.00000 0.03877 0.03872 0.04070 D84 -3.12843 -0.00123 0.00000 -0.00520 -0.00424 -3.13267 D85 -2.71873 0.00159 0.00000 0.11701 0.11435 -2.60438 D86 0.43405 0.00041 0.00000 0.07305 0.07139 0.50544 Item Value Threshold Converged? Maximum Force 0.006323 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.686581 0.001800 NO RMS Displacement 0.120435 0.001200 NO Predicted change in Energy=-3.758031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466869 -0.002041 -0.013218 2 6 0 -0.378573 -1.387213 0.112249 3 6 0 -0.819976 -2.178854 -0.951972 4 6 0 -1.992439 -1.731359 -1.751900 5 6 0 -2.003540 -0.225208 -1.979025 6 6 0 -0.944415 0.502981 -1.225220 7 8 0 0.251127 -0.663743 -4.427783 8 6 0 0.862812 -0.175859 -2.209214 9 6 0 0.785791 -1.577462 -2.306301 10 6 0 0.605494 0.389913 -3.559586 11 8 0 0.654096 1.507869 -4.046918 12 6 0 0.364332 -1.872790 -3.707109 13 8 0 0.136268 -2.894517 -4.335909 14 1 0 1.429966 0.417390 -1.491838 15 1 0 1.392627 -2.316728 -1.777225 16 1 0 -2.044442 -2.273428 -2.732070 17 1 0 -2.920310 -2.030807 -1.186864 18 1 0 -1.930492 -0.005079 -3.077564 19 1 0 -2.993841 0.193783 -1.642999 20 1 0 -0.590338 -3.255978 -0.953383 21 1 0 0.157054 -1.836467 0.961414 22 1 0 -0.020210 0.661190 0.741520 23 1 0 -0.867535 1.579837 -1.451387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393642 0.000000 3 C 2.396759 1.397890 0.000000 4 C 2.888065 2.489588 1.488222 0.000000 5 C 2.505106 2.892092 2.504474 1.523221 0.000000 6 C 1.397156 2.383658 2.698589 2.523494 1.490042 7 O 4.521256 4.640239 3.940061 3.651539 3.357417 8 C 2.573066 2.897862 2.902485 3.283470 2.876004 9 C 3.051121 2.690970 2.185032 2.837183 3.117061 10 C 3.725630 4.196300 3.928126 3.810089 3.111849 11 O 4.450520 5.171708 5.034233 4.771148 3.787184 12 C 4.223202 3.921120 3.014472 3.065488 3.362681 13 O 5.236015 4.724736 3.588538 3.544211 4.154382 14 H 2.441357 3.016703 3.477668 4.049396 3.526931 15 H 3.453581 2.751592 2.365516 3.435400 3.993636 16 H 3.878155 3.413304 2.162639 1.121283 2.182649 17 H 3.393038 2.926147 2.118607 1.126890 2.174437 18 H 3.395941 3.807052 3.236770 2.177444 1.122756 19 H 3.013324 3.524212 3.291293 2.172749 1.126571 20 H 3.389286 2.161643 1.101332 2.219905 3.497806 21 H 2.168941 1.099913 2.175515 3.463155 3.988797 22 H 1.099550 2.172639 3.401968 3.978835 3.481474 23 H 2.175133 3.389310 3.792022 3.509948 2.197065 6 7 8 9 10 6 C 0.000000 7 O 3.612060 0.000000 8 C 2.166827 2.352496 0.000000 9 C 2.913862 2.370957 1.407071 0.000000 10 C 2.804330 1.410508 1.486545 2.339615 0.000000 11 O 3.395146 2.241281 2.501131 3.544906 1.220524 12 C 3.676531 1.412085 2.317703 1.492350 2.280296 13 O 4.731517 2.235618 3.527293 2.505159 3.407393 14 H 2.390835 3.343394 1.090062 2.248943 2.226228 15 H 3.703678 3.325784 2.247362 1.093017 3.335011 16 H 3.345011 3.276608 3.622885 2.945482 3.847119 17 H 3.213365 4.736078 4.335672 3.897928 4.890909 18 H 2.159086 2.648847 2.930145 3.231939 2.611434 19 H 2.114306 4.361214 3.915483 4.226452 4.082521 20 H 3.785371 4.415790 3.629861 2.557642 4.638408 21 H 3.386387 5.516120 3.648095 3.337717 5.059379 22 H 2.178819 5.343292 3.191741 3.866576 4.354838 23 H 1.103033 3.891528 2.578929 3.665093 2.833767 11 12 13 14 15 11 O 0.000000 12 C 3.410028 0.000000 13 O 4.442146 1.221199 0.000000 14 H 2.884363 3.359751 4.553144 0.000000 15 H 4.508267 2.231350 2.908461 2.749225 0.000000 16 H 4.827953 2.629335 2.777327 4.566200 3.567499 17 H 5.786062 4.143125 4.472711 5.001158 4.362534 18 H 3.147818 3.025044 3.768790 3.739744 4.251791 19 H 4.562136 4.450685 5.156252 4.432033 5.055866 20 H 5.814879 3.226083 3.478519 4.226724 2.343728 21 H 6.042766 4.673263 5.401993 3.566318 3.042603 22 H 4.909246 5.134124 6.200631 2.674011 4.148274 23 H 3.009538 4.304232 5.417373 2.575156 4.516384 16 17 18 19 20 16 H 0.000000 17 H 1.792672 0.000000 18 H 2.297336 2.942458 0.000000 19 H 2.859119 2.272063 1.796728 0.000000 20 H 2.498710 2.642788 4.108102 4.260663 0.000000 21 H 4.321961 3.758063 4.901548 4.564321 2.498010 22 H 4.977482 4.401829 4.321863 3.840167 4.306036 23 H 4.227636 4.161804 2.507247 2.545395 4.869287 21 22 23 21 H 0.000000 22 H 2.513576 0.000000 23 H 4.306104 2.524028 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 2.160746 1.086087 -0.523896 2 6 0 2.368103 -0.249819 -0.862415 3 6 0 1.623791 -1.226373 -0.194254 4 6 0 1.286317 -1.025899 1.241270 5 6 0 0.945287 0.423179 1.563871 6 6 0 1.176872 1.360877 0.429271 7 8 0 -2.121028 -0.107113 0.303413 8 6 0 -0.348678 0.751193 -0.983570 9 6 0 -0.282973 -0.650129 -1.092339 10 6 0 -1.548411 1.090285 -0.173956 11 8 0 -2.116886 2.127285 0.127946 12 6 0 -1.389941 -1.183377 -0.245357 13 8 0 -1.792105 -2.301986 0.034476 14 1 0 0.046357 1.497467 -1.672959 15 1 0 0.043555 -1.237305 -1.954481 16 1 0 0.450694 -1.702687 1.559022 17 1 0 2.183143 -1.342140 1.845898 18 1 0 -0.115188 0.493437 1.925861 19 1 0 1.589617 0.774987 2.418408 20 1 0 1.633252 -2.261581 -0.570002 21 1 0 2.990479 -0.514380 -1.729862 22 1 0 2.629217 1.893372 -1.105132 23 1 0 0.842345 2.397195 0.604829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236428 0.8475724 0.6545727 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 468.0816534019 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) = -0.467491995177E-01 A.U. after 15 cycles Convg = 0.7249D-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 -0.003105237 0.001911920 -0.002838362 2 6 -0.000961494 -0.006269427 -0.000712266 3 6 0.000661062 0.000148962 0.003169789 4 6 0.001061498 0.001386524 0.000328172 5 6 -0.000388874 -0.000793124 0.000185420 6 6 -0.002768878 0.002563010 0.002551666 7 8 0.001066470 -0.000422698 0.001106304 8 6 0.002267406 0.004669992 -0.001259931 9 6 -0.000052025 0.001774325 -0.001059433 10 6 -0.004528302 -0.003379532 -0.001443284 11 8 -0.001254358 -0.001420571 0.000355124 12 6 -0.001552835 -0.001659046 -0.000785300 13 8 -0.000607297 0.002288098 0.001324217 14 1 0.005474574 -0.001663322 0.000779802 15 1 0.000301001 0.001450461 0.001607477 16 1 0.002416447 -0.000148024 -0.001262764 17 1 0.000294289 0.000404085 0.000413623 18 1 0.002185551 0.000427838 -0.000569512 19 1 -0.000111390 -0.000522850 0.000106597 20 1 -0.001735495 -0.000653218 -0.001192028 21 1 0.000048326 0.000007668 -0.000452485 22 1 0.000010275 0.000003476 -0.000451561 23 1 0.001279285 -0.000104549 0.000098735 ------------------------------------------------------------------- Cartesian Forces: Max 0.006269427 RMS 0.001872930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005121042 RMS 0.001417507 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 --- -0.04020 -0.00041 0.00358 0.00649 0.00734 Eigenvalues --- 0.01053 0.01248 0.01328 0.01622 0.01796 Eigenvalues --- 0.02185 0.02266 0.02600 0.02782 0.03257 Eigenvalues --- 0.03495 0.03519 0.03548 0.03674 0.03838 Eigenvalues --- 0.03921 0.04386 0.04847 0.04945 0.06636 Eigenvalues --- 0.07191 0.07568 0.07744 0.07959 0.08518 Eigenvalues --- 0.09441 0.11067 0.11088 0.11848 0.12107 Eigenvalues --- 0.13110 0.14701 0.16497 0.17325 0.24441 Eigenvalues --- 0.30585 0.31450 0.31736 0.32074 0.33322 Eigenvalues --- 0.33791 0.35198 0.35211 0.35548 0.36163 Eigenvalues --- 0.36871 0.38027 0.38431 0.38612 0.40357 Eigenvalues --- 0.40999 0.43382 0.50556 0.53077 0.61236 Eigenvalues --- 0.67654 1.17375 1.18439 Eigenvectors required to have negative eigenvalues: R7 R15 D73 D68 D72 1 -0.51277 -0.48667 0.17744 -0.17432 0.16555 D71 D80 D79 D85 A34 1 -0.16459 -0.15256 -0.15203 0.14166 0.14046 RFO step: Lambda0=7.854340277D-05 Lambda=-4.29683061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12892549 RMS(Int)= 0.00624024 Iteration 2 RMS(Cart)= 0.00830143 RMS(Int)= 0.00165472 Iteration 3 RMS(Cart)= 0.00001995 RMS(Int)= 0.00165462 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00165462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00512 0.00000 0.00161 0.00266 2.63626 R2 2.64024 -0.00151 0.00000 -0.00267 -0.00198 2.63826 R3 2.07785 -0.00030 0.00000 -0.00058 -0.00058 2.07727 R4 2.64163 -0.00303 0.00000 -0.00413 -0.00383 2.63779 R5 2.07853 -0.00033 0.00000 -0.00032 -0.00032 2.07821 R6 2.81233 -0.00228 0.00000 0.00133 0.00153 2.81387 R7 4.12911 -0.00081 0.00000 0.00586 0.00584 4.13495 R8 2.08122 0.00028 0.00000 0.00138 0.00138 2.08259 R9 2.87847 -0.00091 0.00000 -0.00022 -0.00022 2.87825 R10 2.11892 0.00106 0.00000 0.00407 0.00407 2.12299 R11 2.12951 -0.00014 0.00000 -0.00137 -0.00137 2.12814 R12 2.81577 -0.00124 0.00000 0.00089 0.00070 2.81647 R13 2.12170 0.00078 0.00000 0.00015 0.00015 2.12185 R14 2.12891 -0.00006 0.00000 0.00016 0.00016 2.12907 R15 4.09471 0.00150 0.00000 -0.03018 -0.03081 4.06390 R16 2.08443 -0.00003 0.00000 -0.00069 -0.00069 2.08374 R17 2.66547 -0.00104 0.00000 -0.00330 -0.00296 2.66252 R18 2.66845 -0.00159 0.00000 -0.00309 -0.00280 2.66565 R19 2.65898 -0.00151 0.00000 0.00677 0.00535 2.66433 R20 2.80916 0.00013 0.00000 0.00330 0.00323 2.81239 R21 2.05992 0.00246 0.00000 0.00414 0.00414 2.06406 R22 2.82013 -0.00063 0.00000 -0.00503 -0.00519 2.81495 R23 2.06550 -0.00004 0.00000 -0.00160 -0.00160 2.06390 R24 2.30646 -0.00149 0.00000 0.00003 0.00003 2.30648 R25 2.30773 -0.00248 0.00000 -0.00057 -0.00057 2.30716 A1 2.04769 0.00069 0.00000 0.00613 0.00491 2.05260 A2 2.10829 -0.00011 0.00000 -0.00283 -0.00246 2.10584 A3 2.11327 -0.00063 0.00000 -0.00238 -0.00173 2.11154 A4 2.06499 -0.00080 0.00000 0.00320 0.00161 2.06660 A5 2.10171 0.00053 0.00000 -0.00189 -0.00126 2.10045 A6 2.10623 0.00023 0.00000 -0.00256 -0.00179 2.10443 A7 2.08024 0.00009 0.00000 0.01299 0.01210 2.09233 A8 1.65485 0.00245 0.00000 -0.02153 -0.02253 1.63232 A9 2.08174 0.00061 0.00000 0.00950 0.01001 2.09175 A10 1.73458 -0.00412 0.00000 -0.00699 -0.00865 1.72593 A11 2.04616 -0.00043 0.00000 -0.01412 -0.01374 2.03242 A12 1.68621 0.00101 0.00000 0.00874 0.01100 1.69721 A13 1.96406 0.00140 0.00000 0.01425 0.01051 1.97457 A14 1.94017 -0.00154 0.00000 -0.01535 -0.01396 1.92621 A15 1.87473 -0.00018 0.00000 0.00365 0.00457 1.87930 A16 1.92553 0.00010 0.00000 -0.00227 -0.00196 1.92357 A17 1.90871 -0.00085 0.00000 -0.00488 -0.00295 1.90576 A18 1.84591 0.00103 0.00000 0.00421 0.00364 1.84956 A19 1.98517 0.00058 0.00000 0.00243 -0.00194 1.98323 A20 1.91695 0.00075 0.00000 0.00281 0.00352 1.92047 A21 1.90676 -0.00089 0.00000 -0.00561 -0.00371 1.90305 A22 1.93149 -0.00177 0.00000 -0.00222 -0.00093 1.93056 A23 1.86729 0.00070 0.00000 -0.00491 -0.00353 1.86377 A24 1.85054 0.00062 0.00000 0.00759 0.00694 1.85748 A25 2.10036 -0.00110 0.00000 -0.01855 -0.01900 2.08136 A26 1.56642 0.00261 0.00000 0.04502 0.04391 1.61033 A27 2.10242 0.00090 0.00000 0.00212 0.00246 2.10488 A28 1.78237 -0.00358 0.00000 -0.00631 -0.00833 1.77404 A29 2.00746 0.00057 0.00000 0.00873 0.00903 2.01649 A30 1.72603 -0.00002 0.00000 -0.02155 -0.01905 1.70698 A31 1.88107 0.00019 0.00000 0.00116 0.00101 1.88207 A32 1.87313 -0.00100 0.00000 0.02707 0.02011 1.89324 A33 1.72026 -0.00279 0.00000 0.00737 0.01139 1.73165 A34 1.53538 0.00331 0.00000 0.02508 0.02784 1.56322 A35 1.88280 -0.00077 0.00000 -0.00789 -0.00824 1.87456 A36 2.23446 -0.00204 0.00000 -0.03052 -0.03022 2.20424 A37 2.07231 0.00295 0.00000 0.01113 0.00959 2.08190 A38 1.84588 0.00203 0.00000 0.01504 0.00758 1.85346 A39 1.89630 -0.00387 0.00000 -0.10897 -0.10633 1.78998 A40 1.49255 0.00061 0.00000 0.03284 0.03671 1.52926 A41 1.85183 0.00073 0.00000 0.00703 0.00711 1.85894 A42 2.22678 -0.00130 0.00000 -0.00214 -0.00283 2.22394 A43 2.06838 0.00095 0.00000 0.02256 0.02226 2.09064 A44 1.89475 0.00019 0.00000 0.00590 0.00532 1.90007 A45 2.03585 -0.00074 0.00000 -0.00558 -0.00529 2.03055 A46 2.35241 0.00055 0.00000 -0.00014 0.00012 2.35253 A47 1.90949 -0.00027 0.00000 -0.00076 -0.00143 1.90806 A48 2.02484 -0.00020 0.00000 -0.00064 -0.00029 2.02455 A49 2.34848 0.00048 0.00000 0.00164 0.00194 2.35042 D1 -0.04410 -0.00009 0.00000 0.03993 0.03999 -0.00411 D2 2.94513 -0.00042 0.00000 0.03047 0.02953 2.97466 D3 -3.00899 0.00027 0.00000 0.03435 0.03553 -2.97346 D4 -0.01976 -0.00006 0.00000 0.02488 0.02507 0.00531 D5 0.61324 -0.00103 0.00000 0.00978 0.00968 0.62292 D6 -1.20072 0.00173 0.00000 -0.00734 -0.00365 -1.20437 D7 -2.94924 0.00010 0.00000 -0.00933 -0.00818 -2.95742 D8 -2.70559 -0.00134 0.00000 0.01534 0.01409 -2.69150 D9 1.76364 0.00143 0.00000 -0.00179 0.00075 1.76439 D10 0.01512 -0.00021 0.00000 -0.00377 -0.00378 0.01134 D11 -0.61331 0.00103 0.00000 0.01379 0.01391 -0.59939 D12 1.19419 -0.00230 0.00000 -0.00430 -0.00717 1.18701 D13 2.94568 0.00042 0.00000 -0.00496 -0.00588 2.93980 D14 2.68106 0.00134 0.00000 0.02322 0.02435 2.70541 D15 -1.79463 -0.00200 0.00000 0.00513 0.00327 -1.79137 D16 -0.04314 0.00072 0.00000 0.00447 0.00456 -0.03858 D17 0.67203 -0.00068 0.00000 -0.11965 -0.11925 0.55278 D18 2.84188 -0.00067 0.00000 -0.12369 -0.12471 2.71717 D19 -1.42963 -0.00036 0.00000 -0.12468 -0.12514 -1.55477 D20 -1.08971 -0.00111 0.00000 -0.09367 -0.09066 -1.18037 D21 1.08014 -0.00110 0.00000 -0.09771 -0.09612 0.98402 D22 3.09181 -0.00079 0.00000 -0.09870 -0.09655 2.99526 D23 -2.87857 0.00016 0.00000 -0.09586 -0.09475 -2.97332 D24 -0.70872 0.00017 0.00000 -0.09990 -0.10020 -0.80893 D25 1.30295 0.00048 0.00000 -0.10089 -0.10064 1.20231 D26 -0.81647 0.00062 0.00000 -0.15829 -0.15778 -0.97425 D27 -2.79814 0.00054 0.00000 -0.12419 -0.12362 -2.92176 D28 1.41491 -0.00031 0.00000 -0.14899 -0.14800 1.26691 D29 1.28949 0.00050 0.00000 -0.15146 -0.15210 1.13739 D30 -0.69219 0.00042 0.00000 -0.11737 -0.11794 -0.81012 D31 -2.76232 -0.00043 0.00000 -0.14216 -0.14232 -2.90464 D32 -2.91524 -0.00061 0.00000 -0.16548 -0.16557 -3.08081 D33 1.38627 -0.00069 0.00000 -0.13138 -0.13140 1.25487 D34 -0.68386 -0.00155 0.00000 -0.15618 -0.15579 -0.83964 D35 -0.12161 0.00040 0.00000 0.15935 0.15961 0.03800 D36 2.05387 -0.00091 0.00000 0.16043 0.15970 2.21357 D37 -2.20642 -0.00025 0.00000 0.16795 0.16791 -2.03851 D38 -2.29952 0.00131 0.00000 0.17068 0.17167 -2.12784 D39 -0.12404 -0.00001 0.00000 0.17176 0.17176 0.04773 D40 1.89886 0.00066 0.00000 0.17928 0.17998 2.07883 D41 1.96037 0.00049 0.00000 0.16972 0.17010 2.13047 D42 -2.14733 -0.00082 0.00000 0.17080 0.17019 -1.97714 D43 -0.12444 -0.00015 0.00000 0.17832 0.17840 0.05396 D44 -0.50171 0.00062 0.00000 -0.11541 -0.11529 -0.61699 D45 1.18992 0.00122 0.00000 -0.07088 -0.07372 1.11620 D46 3.03904 -0.00055 0.00000 -0.09621 -0.09722 2.94183 D47 -2.66936 0.00058 0.00000 -0.11923 -0.11777 -2.78712 D48 -0.97774 0.00118 0.00000 -0.07470 -0.07620 -1.05393 D49 0.87139 -0.00060 0.00000 -0.10003 -0.09969 0.77170 D50 1.60540 0.00035 0.00000 -0.12435 -0.12354 1.48185 D51 -2.98617 0.00095 0.00000 -0.07982 -0.08197 -3.06814 D52 -1.13704 -0.00082 0.00000 -0.10515 -0.10547 -1.24251 D53 1.27290 -0.00186 0.00000 -0.17165 -0.17139 1.10151 D54 -3.05817 -0.00408 0.00000 -0.16952 -0.16972 3.05530 D55 -0.98542 -0.00072 0.00000 -0.15412 -0.15462 -1.14004 D56 -0.83976 -0.00093 0.00000 -0.16292 -0.16178 -1.00154 D57 1.11235 -0.00315 0.00000 -0.16079 -0.16010 0.95225 D58 -3.09809 0.00021 0.00000 -0.14540 -0.14500 3.04010 D59 -2.90148 -0.00048 0.00000 -0.16331 -0.16298 -3.06446 D60 -0.94937 -0.00270 0.00000 -0.16118 -0.16130 -1.11067 D61 1.12338 0.00066 0.00000 -0.14579 -0.14620 0.97718 D62 -0.06937 0.00050 0.00000 0.02494 0.02662 -0.04275 D63 3.05487 0.00074 0.00000 0.03360 0.03579 3.09065 D64 0.01919 -0.00005 0.00000 0.00896 0.00758 0.02676 D65 -3.09721 -0.00054 0.00000 0.00081 -0.00137 -3.09859 D66 -0.25496 -0.00001 0.00000 0.18512 0.18660 -0.06835 D67 1.75737 -0.00314 0.00000 0.07158 0.07316 1.83053 D68 -1.94074 -0.00196 0.00000 0.13056 0.13301 -1.80773 D69 -2.09343 0.00387 0.00000 0.16868 0.16873 -1.92471 D70 -0.08111 0.00074 0.00000 0.05514 0.05528 -0.02582 D71 2.50397 0.00191 0.00000 0.11413 0.11513 2.61910 D72 1.51394 0.00266 0.00000 0.22790 0.22619 1.74013 D73 -2.75691 -0.00048 0.00000 0.11436 0.11274 -2.64417 D74 -0.17184 0.00070 0.00000 0.17335 0.17259 0.00075 D75 -1.84807 0.00163 0.00000 -0.08225 -0.07710 -1.92518 D76 1.31538 0.00134 0.00000 -0.09310 -0.08862 1.22676 D77 0.09630 -0.00081 0.00000 -0.05204 -0.05299 0.04331 D78 -3.02343 -0.00109 0.00000 -0.06289 -0.06451 -3.08794 D79 2.82258 -0.00116 0.00000 -0.11721 -0.11766 2.70492 D80 -0.29715 -0.00144 0.00000 -0.12805 -0.12917 -0.42632 D81 2.01845 0.00051 0.00000 -0.07024 -0.07468 1.94377 D82 -1.15492 0.00111 0.00000 -0.06002 -0.06343 -1.21835 D83 0.04070 -0.00041 0.00000 -0.04091 -0.04034 0.00036 D84 -3.13267 0.00020 0.00000 -0.03069 -0.02910 3.12142 D85 -2.60438 -0.00061 0.00000 -0.08475 -0.08568 -2.69006 D86 0.50544 -0.00001 0.00000 -0.07452 -0.07443 0.43101 Item Value Threshold Converged? Maximum Force 0.005121 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.604486 0.001800 NO RMS Displacement 0.129063 0.001200 NO Predicted change in Energy=-3.419487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445751 -0.043966 0.022307 2 6 0 -0.417736 -1.436658 0.098323 3 6 0 -0.844002 -2.170895 -1.009657 4 6 0 -1.950864 -1.653919 -1.861019 5 6 0 -1.996180 -0.132836 -1.925083 6 6 0 -0.896964 0.530026 -1.167676 7 8 0 0.181119 -0.838666 -4.400085 8 6 0 0.838581 -0.137964 -2.247683 9 6 0 0.851589 -1.547801 -2.244405 10 6 0 0.451127 0.300451 -3.616103 11 8 0 0.334215 1.380693 -4.172093 12 6 0 0.434593 -1.978146 -3.608165 13 8 0 0.291437 -3.057020 -4.161455 14 1 0 1.462015 0.515777 -1.633706 15 1 0 1.477380 -2.204338 -1.635984 16 1 0 -1.881266 -2.084121 -2.896487 17 1 0 -2.919461 -2.035383 -1.431430 18 1 0 -1.999835 0.207168 -2.995195 19 1 0 -2.964343 0.225303 -1.473700 20 1 0 -0.656610 -3.256015 -1.053685 21 1 0 0.072353 -1.937091 0.946153 22 1 0 0.024514 0.569575 0.803817 23 1 0 -0.779325 1.611255 -1.349290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395047 0.000000 3 C 2.397370 1.395861 0.000000 4 C 2.899005 2.497340 1.489035 0.000000 5 C 2.490795 2.878474 2.513803 1.523105 0.000000 6 C 1.396109 2.387522 2.706058 2.522110 1.490412 7 O 4.536746 4.577324 3.784271 3.414212 3.371122 8 C 2.609828 2.961196 2.914894 3.198223 2.853063 9 C 3.013734 2.666817 2.188122 2.830546 3.195917 10 C 3.763116 4.191590 3.818176 3.559416 3.006093 11 O 4.497887 5.171010 4.899283 4.446517 3.573593 12 C 4.206707 3.841579 2.902447 2.974567 3.485195 13 O 5.208244 4.612397 3.465295 3.505512 4.334213 14 H 2.587520 3.216425 3.595185 4.050554 3.530540 15 H 3.334002 2.681160 2.404625 3.479433 4.054666 16 H 3.839570 3.395588 2.154895 1.123438 2.182737 17 H 3.492612 2.992866 2.122212 1.126162 2.171595 18 H 3.403464 3.843834 3.306583 2.179999 1.122833 19 H 2.941743 3.423242 3.233102 2.169938 1.126654 20 H 3.394036 2.166620 1.102061 2.212147 3.508280 21 H 2.169296 1.099743 2.172456 3.471860 3.972174 22 H 1.099245 2.172160 3.398998 3.993419 3.467490 23 H 2.175387 3.393540 3.797920 3.506527 2.203209 6 7 8 9 10 6 C 0.000000 7 O 3.672062 0.000000 8 C 2.150521 2.357132 0.000000 9 C 2.921326 2.366296 1.409901 0.000000 10 C 2.804433 1.408942 1.488254 2.336227 0.000000 11 O 3.356479 2.236285 2.502809 3.543971 1.220539 12 C 3.744322 1.410603 2.323873 1.489606 2.278670 13 O 4.820986 2.233878 3.533098 2.503317 3.405220 14 H 2.404614 3.335874 1.092252 2.236945 2.235656 15 H 3.651515 3.344488 2.247697 1.092168 3.353808 16 H 3.285026 2.839964 3.406764 2.860306 3.412343 17 H 3.277404 4.456303 4.288280 3.888378 4.646480 18 H 2.158792 2.797150 2.955418 3.431359 2.530107 19 H 2.112004 4.426024 3.897851 4.277759 4.032489 20 H 3.795374 4.212334 3.658342 2.571084 4.521229 21 H 3.390357 5.458995 3.744937 3.307328 5.095512 22 H 2.176573 5.393353 3.236505 3.802498 4.448608 23 H 1.102670 4.028885 2.546468 3.666162 2.893209 11 12 13 14 15 11 O 0.000000 12 C 3.407328 0.000000 13 O 4.437932 1.220898 0.000000 14 H 2.909195 3.342714 4.530413 0.000000 15 H 4.537743 2.242335 2.917452 2.720159 0.000000 16 H 4.305863 2.425060 2.695796 4.419458 3.589404 17 H 5.455934 3.998891 4.336663 5.074117 4.404838 18 H 2.865317 3.328328 4.155119 3.732733 4.444529 19 H 4.415511 4.578634 5.347689 4.438763 5.065411 20 H 5.674968 3.057620 3.255246 4.364792 2.449287 21 H 6.105138 4.568886 5.233536 3.821439 2.951772 22 H 5.051089 5.111226 6.154459 2.830339 3.969640 23 H 3.043246 4.411339 5.554061 2.510890 4.442259 16 17 18 19 20 16 H 0.000000 17 H 1.796279 0.000000 18 H 2.296477 2.884459 0.000000 19 H 2.920757 2.261527 1.801541 0.000000 20 H 2.503805 2.598678 4.191342 4.197811 0.000000 21 H 4.313251 3.822763 4.942270 4.444453 2.504057 22 H 4.936228 4.522071 4.319932 3.773443 4.306899 23 H 4.154984 4.229054 2.483970 2.590491 4.877782 21 22 23 21 H 0.000000 22 H 2.511160 0.000000 23 H 4.311053 2.523316 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 2.276594 0.789813 -0.650393 2 6 0 2.334237 -0.602211 -0.721811 3 6 0 1.442464 -1.344459 0.054230 4 6 0 1.031997 -0.844269 1.395330 5 6 0 0.991943 0.675925 1.480513 6 6 0 1.320266 1.355163 0.195147 7 8 0 -2.088931 -0.005600 0.293837 8 6 0 -0.299036 0.708426 -1.063556 9 6 0 -0.304378 -0.701097 -1.095772 10 6 0 -1.445205 1.138700 -0.217352 11 8 0 -1.922542 2.216097 0.100580 12 6 0 -1.438267 -1.139891 -0.235145 13 8 0 -1.909859 -2.221757 0.077521 14 1 0 0.060767 1.371815 -1.853158 15 1 0 0.045791 -1.347843 -1.903195 16 1 0 0.036088 -1.275658 1.685470 17 1 0 1.771360 -1.237886 2.148091 18 1 0 -0.008769 1.013608 1.861697 19 1 0 1.753616 1.021894 2.235171 20 1 0 1.332863 -2.427037 -0.120558 21 1 0 2.956539 -1.094200 -1.483468 22 1 0 2.846717 1.411287 -1.355424 23 1 0 1.112003 2.437501 0.162725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209853 0.8676392 0.6674269 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 469.5647724335 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) = -0.497997273076E-01 A.U. after 16 cycles Convg = 0.4782D-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 -0.000143329 -0.000418174 -0.000721128 2 6 -0.000079673 -0.002271205 -0.000127412 3 6 0.001129669 0.000491988 0.000414083 4 6 0.000580611 0.000599662 0.000286450 5 6 -0.000184298 -0.000768741 -0.000108057 6 6 -0.001066589 0.001240028 -0.000131944 7 8 0.000514777 -0.000310430 0.000348107 8 6 0.002132608 0.002504258 0.000436718 9 6 -0.003799955 0.000470291 -0.000463888 10 6 -0.002049142 -0.001490176 -0.000388162 11 8 -0.000520647 -0.000589086 0.000345677 12 6 0.000138024 -0.001303953 -0.000118133 13 8 -0.000586420 0.000759844 0.000466342 14 1 0.001519012 -0.000429667 0.000876894 15 1 0.000799386 0.001453310 0.000323187 16 1 0.000483071 0.000036486 -0.000328859 17 1 0.000209818 0.000132467 0.000432669 18 1 0.001347828 0.000062795 -0.000345365 19 1 -0.000212354 -0.000057833 -0.000464600 20 1 -0.000771823 -0.000050346 -0.000671458 21 1 0.000111107 -0.000014377 -0.000135887 22 1 -0.000038111 0.000007957 -0.000042622 23 1 0.000486429 -0.000055099 0.000117386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799955 RMS 0.000920710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001755670 RMS 0.000594029 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03961 0.00173 0.00313 0.00612 0.00731 Eigenvalues --- 0.01051 0.01241 0.01326 0.01639 0.01790 Eigenvalues --- 0.02199 0.02238 0.02607 0.02791 0.03296 Eigenvalues --- 0.03489 0.03542 0.03655 0.03687 0.03847 Eigenvalues --- 0.03926 0.04391 0.04853 0.04953 0.06651 Eigenvalues --- 0.07214 0.07620 0.07753 0.07960 0.08647 Eigenvalues --- 0.09490 0.11084 0.11098 0.11922 0.12560 Eigenvalues --- 0.13256 0.14776 0.16515 0.17384 0.24496 Eigenvalues --- 0.30636 0.31454 0.31750 0.32096 0.33330 Eigenvalues --- 0.33801 0.35199 0.35217 0.35557 0.36168 Eigenvalues --- 0.36902 0.38033 0.38466 0.38618 0.40423 Eigenvalues --- 0.41061 0.43450 0.50682 0.53176 0.61284 Eigenvalues --- 0.67814 1.17377 1.18470 Eigenvectors required to have negative eigenvalues: R7 R15 D73 D68 D71 1 0.51237 0.48601 -0.17443 0.16688 0.16619 D72 D79 D80 D85 D44 1 -0.16322 0.15037 0.14858 -0.14524 0.13904 RFO step: Lambda0=6.759349473D-06 Lambda=-1.06801872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04248161 RMS(Int)= 0.00072507 Iteration 2 RMS(Cart)= 0.00090744 RMS(Int)= 0.00026610 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00026610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63626 0.00134 0.00000 0.00419 0.00401 2.64027 R2 2.63826 0.00040 0.00000 -0.00222 -0.00222 2.63605 R3 2.07727 -0.00004 0.00000 0.00027 0.00027 2.07754 R4 2.63779 -0.00108 0.00000 -0.00342 -0.00359 2.63421 R5 2.07821 -0.00005 0.00000 -0.00040 -0.00040 2.07781 R6 2.81387 -0.00087 0.00000 0.00098 0.00116 2.81503 R7 4.13495 -0.00164 0.00000 -0.03012 -0.03018 4.10477 R8 2.08259 -0.00005 0.00000 0.00032 0.00032 2.08291 R9 2.87825 -0.00053 0.00000 -0.00262 -0.00238 2.87587 R10 2.12299 0.00032 0.00000 0.00109 0.00109 2.12408 R11 2.12814 -0.00006 0.00000 0.00000 0.00000 2.12814 R12 2.81647 -0.00033 0.00000 -0.00119 -0.00119 2.81528 R13 2.12185 0.00034 0.00000 0.00184 0.00184 2.12369 R14 2.12907 -0.00002 0.00000 -0.00068 -0.00068 2.12839 R15 4.06390 -0.00094 0.00000 0.03455 0.03457 4.09846 R16 2.08374 -0.00002 0.00000 -0.00060 -0.00060 2.08315 R17 2.66252 -0.00004 0.00000 0.00126 0.00132 2.66384 R18 2.66565 -0.00062 0.00000 -0.00186 -0.00181 2.66384 R19 2.66433 -0.00071 0.00000 0.00040 0.00026 2.66459 R20 2.81239 0.00016 0.00000 0.00065 0.00064 2.81303 R21 2.06406 0.00110 0.00000 0.00055 0.00055 2.06461 R22 2.81495 -0.00043 0.00000 -0.00340 -0.00343 2.81151 R23 2.06390 -0.00024 0.00000 0.00129 0.00129 2.06518 R24 2.30648 -0.00063 0.00000 -0.00014 -0.00014 2.30635 R25 2.30716 -0.00081 0.00000 -0.00067 -0.00067 2.30649 A1 2.05260 0.00021 0.00000 0.00770 0.00775 2.06035 A2 2.10584 -0.00007 0.00000 -0.00418 -0.00423 2.10160 A3 2.11154 -0.00016 0.00000 -0.00304 -0.00307 2.10847 A4 2.06660 -0.00040 0.00000 -0.00397 -0.00410 2.06250 A5 2.10045 0.00024 0.00000 0.00050 0.00053 2.10098 A6 2.10443 0.00014 0.00000 0.00278 0.00284 2.10727 A7 2.09233 0.00035 0.00000 -0.00237 -0.00225 2.09008 A8 1.63232 0.00089 0.00000 -0.01260 -0.01263 1.61970 A9 2.09175 0.00001 0.00000 0.01005 0.00996 2.10172 A10 1.72593 -0.00167 0.00000 0.01319 0.01272 1.73865 A11 2.03242 -0.00024 0.00000 -0.00912 -0.00911 2.02332 A12 1.69721 0.00045 0.00000 0.00392 0.00439 1.70160 A13 1.97457 0.00054 0.00000 0.00646 0.00636 1.98093 A14 1.92621 -0.00047 0.00000 -0.00240 -0.00236 1.92386 A15 1.87930 -0.00011 0.00000 -0.00512 -0.00508 1.87421 A16 1.92357 -0.00006 0.00000 -0.00271 -0.00281 1.92076 A17 1.90576 -0.00024 0.00000 -0.00073 -0.00054 1.90522 A18 1.84956 0.00034 0.00000 0.00433 0.00431 1.85387 A19 1.98323 0.00008 0.00000 -0.00100 -0.00133 1.98190 A20 1.92047 0.00039 0.00000 0.00128 0.00125 1.92172 A21 1.90305 -0.00035 0.00000 0.00029 0.00049 1.90354 A22 1.93056 -0.00071 0.00000 -0.00632 -0.00620 1.92435 A23 1.86377 0.00039 0.00000 0.00705 0.00713 1.87090 A24 1.85748 0.00022 0.00000 -0.00105 -0.00109 1.85640 A25 2.08136 -0.00028 0.00000 0.00431 0.00432 2.08568 A26 1.61033 0.00067 0.00000 0.00742 0.00740 1.61773 A27 2.10488 0.00033 0.00000 0.00096 0.00076 2.10564 A28 1.77404 -0.00135 0.00000 -0.02561 -0.02598 1.74806 A29 2.01649 0.00021 0.00000 0.00384 0.00379 2.02029 A30 1.70698 0.00003 0.00000 -0.00389 -0.00357 1.70341 A31 1.88207 0.00012 0.00000 0.00156 0.00148 1.88356 A32 1.89324 -0.00031 0.00000 -0.01520 -0.01607 1.87717 A33 1.73165 -0.00127 0.00000 0.00675 0.00722 1.73887 A34 1.56322 0.00110 0.00000 -0.00270 -0.00260 1.56062 A35 1.87456 -0.00065 0.00000 -0.00787 -0.00810 1.86646 A36 2.20424 -0.00054 0.00000 -0.00240 -0.00219 2.20205 A37 2.08190 0.00144 0.00000 0.01773 0.01772 2.09962 A38 1.85346 0.00081 0.00000 0.02042 0.01981 1.87327 A39 1.78998 -0.00153 0.00000 -0.04643 -0.04606 1.74392 A40 1.52926 0.00046 0.00000 0.03678 0.03776 1.56702 A41 1.85894 0.00082 0.00000 0.00911 0.00921 1.86815 A42 2.22394 -0.00107 0.00000 -0.02896 -0.02942 2.19452 A43 2.09064 0.00026 0.00000 0.01076 0.01102 2.10166 A44 1.90007 0.00012 0.00000 0.00346 0.00333 1.90340 A45 2.03055 -0.00020 0.00000 -0.00405 -0.00399 2.02656 A46 2.35253 0.00008 0.00000 0.00063 0.00069 2.35322 A47 1.90806 -0.00038 0.00000 -0.00486 -0.00503 1.90303 A48 2.02455 0.00005 0.00000 0.00162 0.00168 2.02623 A49 2.35042 0.00034 0.00000 0.00343 0.00349 2.35391 D1 -0.00411 -0.00007 0.00000 0.00375 0.00374 -0.00037 D2 2.97466 -0.00016 0.00000 -0.00078 -0.00096 2.97370 D3 -2.97346 0.00000 0.00000 0.00093 0.00110 -2.97236 D4 0.00531 -0.00009 0.00000 -0.00360 -0.00360 0.00171 D5 0.62292 -0.00060 0.00000 -0.01760 -0.01756 0.60536 D6 -1.20437 0.00062 0.00000 0.00697 0.00747 -1.19689 D7 -2.95742 0.00012 0.00000 0.00687 0.00702 -2.95039 D8 -2.69150 -0.00066 0.00000 -0.01489 -0.01502 -2.70653 D9 1.76439 0.00056 0.00000 0.00968 0.01001 1.77440 D10 0.01134 0.00006 0.00000 0.00958 0.00956 0.02090 D11 -0.59939 0.00049 0.00000 0.00174 0.00173 -0.59766 D12 1.18701 -0.00086 0.00000 0.00913 0.00859 1.19561 D13 2.93980 0.00019 0.00000 0.00790 0.00776 2.94756 D14 2.70541 0.00057 0.00000 0.00651 0.00667 2.71208 D15 -1.79137 -0.00078 0.00000 0.01390 0.01353 -1.77783 D16 -0.03858 0.00028 0.00000 0.01266 0.01270 -0.02588 D17 0.55278 -0.00018 0.00000 0.01100 0.01108 0.56386 D18 2.71717 -0.00022 0.00000 0.01037 0.01025 2.72743 D19 -1.55477 -0.00013 0.00000 0.01139 0.01130 -1.54347 D20 -1.18037 -0.00030 0.00000 0.01845 0.01885 -1.16152 D21 0.98402 -0.00034 0.00000 0.01782 0.01802 1.00205 D22 2.99526 -0.00025 0.00000 0.01884 0.01907 3.01433 D23 -2.97332 0.00016 0.00000 0.00924 0.00947 -2.96385 D24 -0.80893 0.00012 0.00000 0.00860 0.00864 -0.80029 D25 1.20231 0.00021 0.00000 0.00963 0.00969 1.21200 D26 -0.97425 0.00018 0.00000 -0.05604 -0.05662 -1.03087 D27 -2.92176 -0.00040 0.00000 -0.05471 -0.05478 -2.97654 D28 1.26691 -0.00065 0.00000 -0.07060 -0.07009 1.19682 D29 1.13739 0.00046 0.00000 -0.05905 -0.05968 1.07770 D30 -0.81012 -0.00012 0.00000 -0.05772 -0.05784 -0.86796 D31 -2.90464 -0.00037 0.00000 -0.07361 -0.07315 -2.97779 D32 -3.08081 -0.00006 0.00000 -0.06453 -0.06507 3.13731 D33 1.25487 -0.00064 0.00000 -0.06320 -0.06322 1.19165 D34 -0.83964 -0.00089 0.00000 -0.07909 -0.07854 -0.91818 D35 0.03800 0.00003 0.00000 -0.02308 -0.02311 0.01490 D36 2.21357 -0.00055 0.00000 -0.03118 -0.03131 2.18226 D37 -2.03851 -0.00028 0.00000 -0.03155 -0.03162 -2.07013 D38 -2.12784 0.00030 0.00000 -0.02261 -0.02251 -2.15036 D39 0.04773 -0.00028 0.00000 -0.03070 -0.03071 0.01701 D40 2.07883 0.00000 0.00000 -0.03107 -0.03103 2.04780 D41 2.13047 0.00006 0.00000 -0.02588 -0.02581 2.10466 D42 -1.97714 -0.00052 0.00000 -0.03398 -0.03401 -2.01115 D43 0.05396 -0.00024 0.00000 -0.03435 -0.03432 0.01964 D44 -0.61699 0.00063 0.00000 0.02955 0.02950 -0.58750 D45 1.11620 0.00053 0.00000 0.02424 0.02386 1.14006 D46 2.94183 -0.00010 0.00000 0.00700 0.00684 2.94866 D47 -2.78712 0.00062 0.00000 0.03358 0.03369 -2.75343 D48 -1.05393 0.00052 0.00000 0.02826 0.02805 -1.02588 D49 0.77170 -0.00011 0.00000 0.01103 0.01103 0.78273 D50 1.48185 0.00051 0.00000 0.03412 0.03419 1.51605 D51 -3.06814 0.00041 0.00000 0.02880 0.02856 -3.03958 D52 -1.24251 -0.00022 0.00000 0.01156 0.01153 -1.23098 D53 1.10151 -0.00040 0.00000 -0.06046 -0.06005 1.04147 D54 3.05530 -0.00176 0.00000 -0.07094 -0.07086 2.98444 D55 -1.14004 -0.00020 0.00000 -0.05284 -0.05269 -1.19273 D56 -1.00154 -0.00007 0.00000 -0.06258 -0.06208 -1.06362 D57 0.95225 -0.00142 0.00000 -0.07306 -0.07290 0.87935 D58 3.04010 0.00013 0.00000 -0.05496 -0.05473 2.98537 D59 -3.06446 0.00006 0.00000 -0.05862 -0.05838 -3.12284 D60 -1.11067 -0.00129 0.00000 -0.06910 -0.06919 -1.17987 D61 0.97718 0.00026 0.00000 -0.05100 -0.05103 0.92615 D62 -0.04275 0.00027 0.00000 0.02436 0.02464 -0.01811 D63 3.09065 0.00037 0.00000 0.02926 0.02968 3.12033 D64 0.02676 0.00004 0.00000 -0.00909 -0.00927 0.01749 D65 -3.09859 -0.00026 0.00000 -0.01900 -0.01920 -3.11779 D66 -0.06835 -0.00032 0.00000 0.06245 0.06259 -0.00576 D67 1.83053 -0.00136 0.00000 0.02258 0.02283 1.85337 D68 -1.80773 -0.00114 0.00000 0.00902 0.00971 -1.79802 D69 -1.92471 0.00155 0.00000 0.06469 0.06460 -1.86011 D70 -0.02582 0.00051 0.00000 0.02482 0.02485 -0.00098 D71 2.61910 0.00072 0.00000 0.01127 0.01172 2.63083 D72 1.74013 0.00063 0.00000 0.04485 0.04470 1.78483 D73 -2.64417 -0.00041 0.00000 0.00498 0.00495 -2.63922 D74 0.00075 -0.00020 0.00000 -0.00857 -0.00818 -0.00742 D75 -1.92518 0.00054 0.00000 -0.01521 -0.01444 -1.93961 D76 1.22676 0.00042 0.00000 -0.02137 -0.02079 1.20597 D77 0.04331 -0.00051 0.00000 -0.03148 -0.03153 0.01178 D78 -3.08794 -0.00063 0.00000 -0.03763 -0.03789 -3.12583 D79 2.70492 -0.00031 0.00000 -0.01967 -0.01945 2.68547 D80 -0.42632 -0.00043 0.00000 -0.02582 -0.02581 -0.45213 D81 1.94377 0.00022 0.00000 -0.00361 -0.00424 1.93954 D82 -1.21835 0.00059 0.00000 0.00887 0.00829 -1.21005 D83 0.00036 -0.00035 0.00000 -0.01052 -0.01048 -0.01013 D84 3.12142 0.00002 0.00000 0.00195 0.00205 3.12347 D85 -2.69006 -0.00007 0.00000 0.01532 0.01558 -2.67448 D86 0.43101 0.00030 0.00000 0.02779 0.02811 0.45912 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.203771 0.001800 NO RMS Displacement 0.042500 0.001200 NO Predicted change in Energy=-5.929580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445285 -0.070136 0.036858 2 6 0 -0.418293 -1.466270 0.083394 3 6 0 -0.842425 -2.170611 -1.042281 4 6 0 -1.945055 -1.626101 -1.882978 5 6 0 -1.981297 -0.105286 -1.925646 6 6 0 -0.895189 0.538533 -1.134872 7 8 0 0.163034 -0.898531 -4.384531 8 6 0 0.838200 -0.116502 -2.261836 9 6 0 0.864661 -1.525688 -2.220492 10 6 0 0.404306 0.269134 -3.632574 11 8 0 0.226385 1.328036 -4.212753 12 6 0 0.446212 -2.009136 -3.563881 13 8 0 0.310499 -3.106707 -4.080258 14 1 0 1.462995 0.557722 -1.671325 15 1 0 1.521739 -2.133635 -1.593622 16 1 0 -1.878879 -2.039433 -2.926141 17 1 0 -2.914385 -2.007064 -1.454598 18 1 0 -1.951458 0.252132 -2.990685 19 1 0 -2.960482 0.251504 -1.498518 20 1 0 -0.668540 -3.256291 -1.119580 21 1 0 0.072752 -1.985352 0.919094 22 1 0 0.025426 0.522498 0.834272 23 1 0 -0.768332 1.622614 -1.289347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397169 0.000000 3 C 2.394630 1.393962 0.000000 4 C 2.890694 2.494628 1.489650 0.000000 5 C 2.492386 2.886434 2.518517 1.521845 0.000000 6 C 1.394935 2.393917 2.711239 2.519430 1.489785 7 O 4.539270 4.541214 3.714804 3.351292 3.357605 8 C 2.633150 2.983413 2.920818 3.188876 2.839491 9 C 2.988347 2.637688 2.172153 2.831696 3.194363 10 C 3.781751 4.182908 3.770453 3.488911 2.957177 11 O 4.523851 5.165331 4.840948 4.343953 3.486995 12 C 4.185667 3.787439 2.836394 2.947933 3.493030 13 O 5.171326 4.534112 3.381540 3.479620 4.347782 14 H 2.636973 3.273352 3.626908 4.053232 3.516733 15 H 3.284155 2.649809 2.427883 3.515677 4.061490 16 H 3.835712 3.393985 2.154152 1.124015 2.180001 17 H 3.474563 2.981334 2.118908 1.126163 2.170092 18 H 3.396827 3.841024 3.300896 2.180554 1.123809 19 H 2.964296 3.451944 3.249763 2.168940 1.126295 20 H 3.396877 2.171163 1.102231 2.206759 3.507407 21 H 2.171348 1.099530 2.172294 3.471630 3.980742 22 H 1.099388 2.171613 3.395210 3.985314 3.469610 23 H 2.174530 3.398257 3.801984 3.505885 2.204949 6 7 8 9 10 6 C 0.000000 7 O 3.707461 0.000000 8 C 2.168814 2.360773 0.000000 9 C 2.921755 2.359803 1.410041 0.000000 10 C 2.828388 1.409643 1.488591 2.329654 0.000000 11 O 3.369658 2.234082 2.503415 3.538396 1.220466 12 C 3.766970 1.409645 2.330459 1.487789 2.279691 13 O 4.839086 2.233913 3.539273 2.503087 3.406689 14 H 2.418508 3.342463 1.092544 2.236110 2.247355 15 H 3.632145 3.340768 2.232166 1.092849 3.343544 16 H 3.289712 2.756441 3.394331 2.879042 3.322870 17 H 3.264881 4.391339 4.278756 3.885808 4.575846 18 H 2.154477 2.781710 2.906768 3.418240 2.441707 19 H 2.116616 4.405451 3.892052 4.279179 3.984508 20 H 3.801618 4.112232 3.665145 2.560801 4.460354 21 H 3.394949 5.414588 3.767868 3.270384 5.090218 22 H 2.173780 5.410561 3.264171 3.772396 4.490040 23 H 1.102355 4.099241 2.559532 3.666811 2.949187 11 12 13 14 15 11 O 0.000000 12 C 3.406769 0.000000 13 O 4.437519 1.220543 0.000000 14 H 2.929411 3.347294 4.534231 0.000000 15 H 4.530007 2.248150 2.932120 2.693120 0.000000 16 H 4.174609 2.411157 2.695262 4.414511 3.653585 17 H 5.347406 3.967707 4.301533 5.078047 4.440107 18 H 2.719195 3.345252 4.193497 3.673226 4.439231 19 H 4.322281 4.580588 5.351848 4.437430 5.078213 20 H 5.602202 2.961870 3.121939 4.403926 2.506471 21 H 6.110483 4.498567 5.129082 3.887194 2.904358 22 H 5.114855 5.092150 6.115963 2.888921 3.897265 23 H 3.102023 4.454013 5.596386 2.501744 4.409809 16 17 18 19 20 16 H 0.000000 17 H 1.799656 0.000000 18 H 2.293623 2.896681 0.000000 19 H 2.907983 2.259465 1.801303 0.000000 20 H 2.491851 2.591645 4.178031 4.207282 0.000000 21 H 4.312496 3.815478 4.938637 4.477598 2.514159 22 H 4.932604 4.503343 4.314101 3.798815 4.310265 23 H 4.162091 4.219883 2.484464 2.594074 4.882878 21 22 23 21 H 0.000000 22 H 2.509730 0.000000 23 H 4.313009 2.519933 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 2.306109 0.698819 -0.666792 2 6 0 2.306304 -0.698348 -0.669139 3 6 0 1.373543 -1.357953 0.129616 4 6 0 0.969266 -0.766794 1.435811 5 6 0 0.978917 0.755008 1.442093 6 6 0 1.371142 1.353279 0.135307 7 8 0 -2.079304 0.004354 0.277054 8 6 0 -0.291694 0.704616 -1.096750 9 6 0 -0.296526 -0.705417 -1.096482 10 6 0 -1.424784 1.142402 -0.236313 11 8 0 -1.884216 2.222656 0.097618 12 6 0 -1.430559 -1.137282 -0.235682 13 8 0 -1.897463 -2.214843 0.096866 14 1 0 0.069002 1.348007 -1.902727 15 1 0 0.055812 -1.345072 -1.909511 16 1 0 -0.044611 -1.147001 1.737319 17 1 0 1.690847 -1.144222 2.213701 18 1 0 -0.024226 1.146379 1.763776 19 1 0 1.720856 1.115039 2.209194 20 1 0 1.215201 -2.443456 0.022268 21 1 0 2.913461 -1.253057 -1.398950 22 1 0 2.911562 1.256670 -1.395409 23 1 0 1.209652 2.439393 0.038025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201115 0.8786752 0.6741103 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 470.3887874580 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) = -0.503961519615E-01 A.U. after 15 cycles Convg = 0.4572D-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 0.000104158 -0.000311870 -0.000442528 2 6 0.000074598 0.000636391 0.000424020 3 6 0.000238940 -0.000110676 -0.000467125 4 6 0.000026776 -0.000208026 -0.000126819 5 6 -0.000028784 0.000097217 -0.000104548 6 6 -0.000192836 -0.000199414 0.000440323 7 8 -0.000050558 0.000120039 0.000002091 8 6 -0.000513016 0.000447625 -0.000636320 9 6 0.000483263 0.000064775 0.000874253 10 6 -0.000364089 -0.000132571 0.000217815 11 8 -0.000087900 0.000041086 -0.000016597 12 6 0.000246965 0.000001487 -0.000203638 13 8 -0.000181756 0.000035468 0.000099763 14 1 0.000282559 -0.000213780 0.000005918 15 1 -0.000393937 -0.000201140 0.000027135 16 1 -0.000012544 0.000003830 -0.000042503 17 1 0.000034903 0.000018185 0.000085604 18 1 0.000256471 -0.000119130 -0.000098475 19 1 -0.000052862 0.000114647 -0.000161579 20 1 -0.000105153 -0.000017260 -0.000075261 21 1 0.000020713 0.000040720 0.000005064 22 1 0.000005174 0.000005225 0.000000554 23 1 0.000208914 -0.000112826 0.000192853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874253 RMS 0.000251163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000460010 RMS 0.000119682 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 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04186 0.00127 0.00302 0.00729 0.00767 Eigenvalues --- 0.01049 0.01228 0.01349 0.01703 0.01791 Eigenvalues --- 0.02197 0.02235 0.02601 0.02801 0.03295 Eigenvalues --- 0.03477 0.03541 0.03659 0.03712 0.03849 Eigenvalues --- 0.03943 0.04456 0.04860 0.04952 0.06648 Eigenvalues --- 0.07250 0.07639 0.07750 0.07960 0.08661 Eigenvalues --- 0.09392 0.11081 0.11099 0.11848 0.12330 Eigenvalues --- 0.13198 0.14764 0.16518 0.17384 0.24492 Eigenvalues --- 0.30634 0.31454 0.31748 0.32097 0.33333 Eigenvalues --- 0.33803 0.35199 0.35218 0.35558 0.36169 Eigenvalues --- 0.36902 0.38033 0.38470 0.38622 0.40426 Eigenvalues --- 0.41059 0.43438 0.50686 0.53186 0.61286 Eigenvalues --- 0.67842 1.17377 1.18468 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D73 D68 1 0.52123 0.48154 0.16932 -0.16835 0.16609 D72 D85 D86 D80 D79 1 -0.15607 -0.15473 -0.14030 0.14022 0.13955 RFO step: Lambda0=6.712408139D-07 Lambda=-9.72285176D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01509697 RMS(Int)= 0.00014852 Iteration 2 RMS(Cart)= 0.00017413 RMS(Int)= 0.00004349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64027 -0.00032 0.00000 -0.00189 -0.00187 2.63840 R2 2.63605 -0.00025 0.00000 -0.00189 -0.00189 2.63416 R3 2.07754 0.00001 0.00000 0.00016 0.00016 2.07770 R4 2.63421 0.00046 0.00000 0.00176 0.00177 2.63598 R5 2.07781 -0.00001 0.00000 -0.00021 -0.00021 2.07760 R6 2.81503 -0.00004 0.00000 0.00025 0.00024 2.81527 R7 4.10477 -0.00044 0.00000 -0.00433 -0.00431 4.10047 R8 2.08291 0.00001 0.00000 0.00006 0.00006 2.08298 R9 2.87587 0.00004 0.00000 0.00145 0.00142 2.87729 R10 2.12408 0.00004 0.00000 -0.00053 -0.00053 2.12355 R11 2.12814 0.00000 0.00000 0.00029 0.00029 2.12843 R12 2.81528 0.00004 0.00000 0.00105 0.00104 2.81633 R13 2.12369 0.00006 0.00000 0.00081 0.00081 2.12450 R14 2.12839 0.00002 0.00000 -0.00049 -0.00049 2.12790 R15 4.09846 -0.00032 0.00000 0.00085 0.00084 4.09930 R16 2.08315 -0.00011 0.00000 -0.00017 -0.00017 2.08297 R17 2.66384 -0.00005 0.00000 -0.00150 -0.00153 2.66231 R18 2.66384 0.00012 0.00000 -0.00025 -0.00026 2.66358 R19 2.66459 -0.00005 0.00000 0.00168 0.00172 2.66631 R20 2.81303 -0.00012 0.00000 -0.00147 -0.00147 2.81155 R21 2.06461 0.00003 0.00000 0.00022 0.00022 2.06483 R22 2.81151 0.00009 0.00000 0.00238 0.00240 2.81392 R23 2.06518 -0.00011 0.00000 -0.00092 -0.00092 2.06427 R24 2.30635 0.00006 0.00000 0.00019 0.00019 2.30654 R25 2.30649 -0.00005 0.00000 0.00003 0.00003 2.30652 A1 2.06035 0.00013 0.00000 0.00127 0.00122 2.06156 A2 2.10160 -0.00007 0.00000 -0.00029 -0.00026 2.10134 A3 2.10847 -0.00007 0.00000 -0.00100 -0.00097 2.10751 A4 2.06250 -0.00011 0.00000 -0.00106 -0.00111 2.06139 A5 2.10098 0.00001 0.00000 0.00032 0.00035 2.10132 A6 2.10727 0.00009 0.00000 0.00047 0.00049 2.10776 A7 2.09008 0.00004 0.00000 -0.00569 -0.00577 2.08432 A8 1.61970 0.00005 0.00000 -0.00017 -0.00012 1.61958 A9 2.10172 0.00010 0.00000 0.00179 0.00179 2.10350 A10 1.73865 -0.00017 0.00000 0.01510 0.01507 1.75373 A11 2.02332 -0.00012 0.00000 -0.00002 0.00000 2.02332 A12 1.70160 0.00006 0.00000 -0.00474 -0.00473 1.69686 A13 1.98093 -0.00004 0.00000 0.00010 -0.00013 1.98080 A14 1.92386 -0.00003 0.00000 0.00172 0.00179 1.92564 A15 1.87421 0.00003 0.00000 -0.00376 -0.00370 1.87052 A16 1.92076 0.00004 0.00000 0.00123 0.00128 1.92204 A17 1.90522 -0.00003 0.00000 -0.00196 -0.00189 1.90333 A18 1.85387 0.00002 0.00000 0.00269 0.00266 1.85652 A19 1.98190 -0.00004 0.00000 -0.00113 -0.00135 1.98054 A20 1.92172 0.00000 0.00000 -0.00118 -0.00114 1.92058 A21 1.90354 0.00001 0.00000 0.00185 0.00193 1.90547 A22 1.92435 -0.00001 0.00000 -0.00088 -0.00082 1.92354 A23 1.87090 0.00002 0.00000 0.00375 0.00381 1.87471 A24 1.85640 0.00002 0.00000 -0.00231 -0.00234 1.85406 A25 2.08568 0.00013 0.00000 0.00440 0.00436 2.09004 A26 1.61773 0.00014 0.00000 0.00533 0.00535 1.62308 A27 2.10564 -0.00013 0.00000 -0.00340 -0.00341 2.10223 A28 1.74806 -0.00024 0.00000 -0.01519 -0.01525 1.73281 A29 2.02029 0.00005 0.00000 0.00204 0.00205 2.02234 A30 1.70341 -0.00006 0.00000 0.00182 0.00187 1.70529 A31 1.88356 0.00001 0.00000 -0.00053 -0.00054 1.88301 A32 1.87717 -0.00006 0.00000 0.00618 0.00610 1.88327 A33 1.73887 -0.00023 0.00000 -0.00129 -0.00131 1.73756 A34 1.56062 0.00016 0.00000 0.00296 0.00303 1.56365 A35 1.86646 0.00017 0.00000 0.00366 0.00369 1.87015 A36 2.20205 -0.00026 0.00000 -0.00821 -0.00822 2.19383 A37 2.09962 0.00013 0.00000 0.00039 0.00035 2.09998 A38 1.87327 0.00008 0.00000 -0.00662 -0.00675 1.86652 A39 1.74392 -0.00019 0.00000 -0.01140 -0.01144 1.73248 A40 1.56702 -0.00003 0.00000 0.00008 0.00015 1.56717 A41 1.86815 -0.00013 0.00000 -0.00522 -0.00528 1.86287 A42 2.19452 0.00014 0.00000 0.01312 0.01312 2.20763 A43 2.10166 0.00005 0.00000 0.00092 0.00083 2.10249 A44 1.90340 -0.00005 0.00000 -0.00064 -0.00065 1.90275 A45 2.02656 0.00001 0.00000 0.00008 0.00008 2.02665 A46 2.35322 0.00005 0.00000 0.00057 0.00057 2.35379 A47 1.90303 0.00000 0.00000 0.00281 0.00285 1.90588 A48 2.02623 0.00002 0.00000 -0.00097 -0.00100 2.02523 A49 2.35391 -0.00002 0.00000 -0.00180 -0.00182 2.35208 D1 -0.00037 0.00004 0.00000 -0.00396 -0.00396 -0.00432 D2 2.97370 0.00002 0.00000 -0.00577 -0.00576 2.96794 D3 -2.97236 0.00003 0.00000 -0.00377 -0.00378 -2.97614 D4 0.00171 0.00000 0.00000 -0.00558 -0.00558 -0.00387 D5 0.60536 -0.00012 0.00000 -0.00384 -0.00388 0.60149 D6 -1.19689 0.00005 0.00000 0.00987 0.00990 -1.18699 D7 -2.95039 0.00005 0.00000 0.00501 0.00499 -2.94540 D8 -2.70653 -0.00011 0.00000 -0.00396 -0.00399 -2.71051 D9 1.77440 0.00007 0.00000 0.00976 0.00979 1.78420 D10 0.02090 0.00007 0.00000 0.00490 0.00488 0.02579 D11 -0.59766 0.00006 0.00000 -0.00904 -0.00900 -0.60667 D12 1.19561 -0.00010 0.00000 0.00743 0.00742 1.20303 D13 2.94756 0.00002 0.00000 0.00206 0.00208 2.94964 D14 2.71208 0.00009 0.00000 -0.00721 -0.00718 2.70490 D15 -1.77783 -0.00007 0.00000 0.00927 0.00924 -1.76859 D16 -0.02588 0.00005 0.00000 0.00390 0.00391 -0.02197 D17 0.56386 -0.00008 0.00000 0.03132 0.03133 0.59519 D18 2.72743 -0.00007 0.00000 0.03434 0.03430 2.76173 D19 -1.54347 -0.00005 0.00000 0.03633 0.03632 -1.50715 D20 -1.16152 -0.00005 0.00000 0.02387 0.02394 -1.13758 D21 1.00205 -0.00004 0.00000 0.02689 0.02691 1.02896 D22 3.01433 -0.00002 0.00000 0.02888 0.02893 3.04326 D23 -2.96385 0.00000 0.00000 0.02118 0.02122 -2.94264 D24 -0.80029 0.00001 0.00000 0.02420 0.02419 -0.77610 D25 1.21200 0.00004 0.00000 0.02619 0.02621 1.23821 D26 -1.03087 0.00000 0.00000 -0.01636 -0.01633 -1.04720 D27 -2.97654 0.00019 0.00000 -0.00399 -0.00403 -2.98056 D28 1.19682 0.00017 0.00000 -0.00381 -0.00380 1.19302 D29 1.07770 0.00003 0.00000 -0.01985 -0.01985 1.05786 D30 -0.86796 0.00021 0.00000 -0.00748 -0.00754 -0.87551 D31 -2.97779 0.00019 0.00000 -0.00730 -0.00731 -2.98510 D32 3.13731 -0.00012 0.00000 -0.01751 -0.01749 3.11982 D33 1.19165 0.00007 0.00000 -0.00514 -0.00518 1.18646 D34 -0.91818 0.00004 0.00000 -0.00495 -0.00495 -0.92313 D35 0.01490 -0.00005 0.00000 -0.03832 -0.03832 -0.02343 D36 2.18226 -0.00009 0.00000 -0.04124 -0.04127 2.14099 D37 -2.07013 -0.00006 0.00000 -0.04362 -0.04362 -2.11375 D38 -2.15036 -0.00003 0.00000 -0.04160 -0.04157 -2.19192 D39 0.01701 -0.00006 0.00000 -0.04451 -0.04451 -0.02750 D40 2.04780 -0.00004 0.00000 -0.04690 -0.04686 2.00094 D41 2.10466 -0.00005 0.00000 -0.04440 -0.04440 2.06026 D42 -2.01115 -0.00009 0.00000 -0.04732 -0.04735 -2.05850 D43 0.01964 -0.00007 0.00000 -0.04970 -0.04970 -0.03006 D44 -0.58750 0.00012 0.00000 0.02692 0.02691 -0.56058 D45 1.14006 0.00017 0.00000 0.02527 0.02519 1.16525 D46 2.94866 -0.00001 0.00000 0.01978 0.01973 2.96840 D47 -2.75343 0.00015 0.00000 0.03000 0.03004 -2.72340 D48 -1.02588 0.00021 0.00000 0.02834 0.02832 -0.99756 D49 0.78273 0.00002 0.00000 0.02286 0.02286 0.80558 D50 1.51605 0.00012 0.00000 0.03111 0.03112 1.54717 D51 -3.03958 0.00018 0.00000 0.02946 0.02940 -3.01018 D52 -1.23098 0.00000 0.00000 0.02397 0.02394 -1.20703 D53 1.04147 -0.00010 0.00000 -0.01848 -0.01851 1.02296 D54 2.98444 -0.00002 0.00000 -0.01312 -0.01313 2.97131 D55 -1.19273 0.00012 0.00000 -0.01227 -0.01231 -1.20503 D56 -1.06362 -0.00024 0.00000 -0.02182 -0.02178 -1.08541 D57 0.87935 -0.00016 0.00000 -0.01646 -0.01640 0.86295 D58 2.98537 -0.00001 0.00000 -0.01561 -0.01558 2.96978 D59 -3.12284 -0.00022 0.00000 -0.02071 -0.02071 3.13963 D60 -1.17987 -0.00014 0.00000 -0.01535 -0.01534 -1.19520 D61 0.92615 0.00000 0.00000 -0.01450 -0.01451 0.91164 D62 -0.01811 0.00004 0.00000 0.00338 0.00339 -0.01472 D63 3.12033 0.00003 0.00000 0.00663 0.00665 3.12698 D64 0.01749 0.00003 0.00000 -0.00409 -0.00410 0.01340 D65 -3.11779 -0.00014 0.00000 -0.00898 -0.00898 -3.12677 D66 -0.00576 0.00012 0.00000 0.01915 0.01914 0.01337 D67 1.85337 -0.00010 0.00000 0.00141 0.00142 1.85478 D68 -1.79802 0.00003 0.00000 0.01807 0.01814 -1.77988 D69 -1.86011 0.00033 0.00000 0.01654 0.01653 -1.84358 D70 -0.00098 0.00010 0.00000 -0.00120 -0.00119 -0.00216 D71 2.63083 0.00024 0.00000 0.01547 0.01553 2.64636 D72 1.78483 0.00017 0.00000 0.02415 0.02409 1.80892 D73 -2.63922 -0.00006 0.00000 0.00641 0.00637 -2.63285 D74 -0.00742 0.00007 0.00000 0.02307 0.02309 0.01567 D75 -1.93961 0.00001 0.00000 -0.00862 -0.00855 -1.94816 D76 1.20597 0.00002 0.00000 -0.01273 -0.01268 1.19328 D77 0.01178 -0.00009 0.00000 -0.00129 -0.00129 0.01048 D78 -3.12583 -0.00007 0.00000 -0.00540 -0.00543 -3.13126 D79 2.68547 -0.00007 0.00000 -0.01141 -0.01141 2.67406 D80 -0.45213 -0.00006 0.00000 -0.01553 -0.01554 -0.46768 D81 1.93954 -0.00010 0.00000 -0.01009 -0.01010 1.92944 D82 -1.21005 0.00011 0.00000 -0.00389 -0.00391 -1.21396 D83 -0.01013 -0.00008 0.00000 0.00331 0.00330 -0.00683 D84 3.12347 0.00013 0.00000 0.00951 0.00949 3.13296 D85 -2.67448 -0.00025 0.00000 -0.01671 -0.01667 -2.69115 D86 0.45912 -0.00003 0.00000 -0.01050 -0.01047 0.44864 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.076202 0.001800 NO RMS Displacement 0.015115 0.001200 NO Predicted change in Energy=-5.024133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449874 -0.076729 0.042094 2 6 0 -0.417254 -1.472025 0.079541 3 6 0 -0.836739 -2.169850 -1.053074 4 6 0 -1.948170 -1.622131 -1.880219 5 6 0 -1.970273 -0.100723 -1.936218 6 6 0 -0.894747 0.538880 -1.126741 7 8 0 0.156183 -0.904142 -4.380248 8 6 0 0.833739 -0.113637 -2.263503 9 6 0 0.876900 -1.523146 -2.216503 10 6 0 0.387708 0.266312 -3.631083 11 8 0 0.190452 1.322612 -4.209968 12 6 0 0.453145 -2.010063 -3.558384 13 8 0 0.317489 -3.109748 -4.070293 14 1 0 1.462879 0.563289 -1.680532 15 1 0 1.529287 -2.132419 -1.586872 16 1 0 -1.907065 -2.046738 -2.919835 17 1 0 -2.911953 -1.987376 -1.426004 18 1 0 -1.911329 0.246409 -3.003894 19 1 0 -2.956589 0.269727 -1.538842 20 1 0 -0.661271 -3.254651 -1.139136 21 1 0 0.075541 -1.994812 0.911751 22 1 0 0.013777 0.512385 0.846342 23 1 0 -0.765250 1.624005 -1.270676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396179 0.000000 3 C 2.393786 1.394900 0.000000 4 C 2.885904 2.491364 1.489779 0.000000 5 C 2.495177 2.890609 2.519152 1.522599 0.000000 6 C 1.393937 2.393084 2.710352 2.519404 1.490336 7 O 4.539716 4.532223 3.695673 3.345737 3.337750 8 C 2.639091 2.983296 2.912670 3.187707 2.823077 9 C 2.992275 2.636147 2.169874 2.846736 3.195034 10 C 3.783048 4.175945 3.752371 3.476790 2.927005 11 O 4.521969 5.155501 4.818547 4.321221 3.444496 12 C 4.185292 3.779098 2.822395 2.955172 3.485678 13 O 5.167182 4.521405 3.364411 3.484629 4.340778 14 H 2.652487 3.282569 3.626569 4.056007 3.506112 15 H 3.285798 2.646143 2.425783 3.526918 4.061619 16 H 3.844134 3.397954 2.155354 1.123736 2.181392 17 H 3.444955 2.959016 2.116338 1.126318 2.169456 18 H 3.393864 3.833125 3.286145 2.180699 1.124236 19 H 2.983792 3.478662 3.268222 2.170847 1.126038 20 H 3.396937 2.173126 1.102265 2.206905 3.506577 21 H 2.170578 1.099421 2.173345 3.468341 3.985455 22 H 1.099474 2.170634 3.394929 3.979890 3.472031 23 H 2.171479 3.395524 3.800762 3.508310 2.206743 6 7 8 9 10 6 C 0.000000 7 O 3.711075 0.000000 8 C 2.169256 2.358938 0.000000 9 C 2.928867 2.363132 1.410952 0.000000 10 C 2.826785 1.408834 1.487811 2.332918 0.000000 11 O 3.361277 2.233518 2.503069 3.541673 1.220568 12 C 3.771844 1.409507 2.327660 1.489061 2.278476 13 O 4.842158 2.233112 3.536620 2.503354 3.405234 14 H 2.421917 3.339053 1.092658 2.232453 2.246962 15 H 3.636413 3.346197 2.239888 1.092364 3.352002 16 H 3.305358 2.774044 3.417551 2.918782 3.334975 17 H 3.246636 4.394817 4.271125 3.898180 4.563907 18 H 2.154689 2.737284 2.865870 3.394928 2.383136 19 H 2.119780 4.375032 3.877975 4.285938 3.944846 20 H 3.800729 4.086310 3.655848 2.554369 4.439295 21 H 3.393597 5.403824 3.767748 3.263529 5.084041 22 H 2.172365 5.417017 3.276489 3.777485 4.499746 23 H 1.102263 4.112177 2.561615 3.673663 2.957054 11 12 13 14 15 11 O 0.000000 12 C 3.405921 0.000000 13 O 4.436380 1.220557 0.000000 14 H 2.931499 3.341861 4.529247 0.000000 15 H 4.539863 2.249425 2.931042 2.698152 0.000000 16 H 4.173313 2.445338 2.720695 4.438990 3.686821 17 H 5.322724 3.983898 4.322184 5.070486 4.446519 18 H 2.651473 3.315096 4.167568 3.638266 4.416403 19 H 4.259970 4.571901 5.343097 4.431474 5.088782 20 H 5.577345 2.940014 3.093646 4.402476 2.501683 21 H 6.103320 4.486081 5.111005 3.897245 2.894033 22 H 5.123861 5.094841 6.114359 2.913346 3.900294 23 H 3.105422 4.463692 5.605229 2.501531 4.413117 16 17 18 19 20 16 H 0.000000 17 H 1.801349 0.000000 18 H 2.294691 2.912178 0.000000 19 H 2.893900 2.260363 1.799858 0.000000 20 H 2.486352 2.598816 4.159013 4.224866 0.000000 21 H 4.314449 3.793451 4.929807 4.508587 2.517185 22 H 4.941946 4.469032 4.312899 3.817206 4.311424 23 H 4.183039 4.204109 2.493053 2.589971 4.881536 21 22 23 21 H 0.000000 22 H 2.508811 0.000000 23 H 4.308799 2.514825 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 2.316463 0.673113 -0.665676 2 6 0 2.299085 -0.722899 -0.652855 3 6 0 1.352119 -1.361037 0.148256 4 6 0 0.961869 -0.748637 1.449069 5 6 0 0.962022 0.773809 1.427470 6 6 0 1.383160 1.348976 0.118681 7 8 0 -2.076013 0.013887 0.272725 8 6 0 -0.285934 0.696449 -1.103615 9 6 0 -0.298271 -0.714449 -1.103339 10 6 0 -1.413061 1.145251 -0.242371 11 8 0 -1.860559 2.229808 0.094184 12 6 0 -1.434576 -1.133117 -0.236834 13 8 0 -1.904095 -2.206343 0.105945 14 1 0 0.072550 1.330749 -1.917897 15 1 0 0.057913 -1.367325 -1.903429 16 1 0 -0.043647 -1.130594 1.774382 17 1 0 1.701573 -1.105487 2.219841 18 1 0 -0.052821 1.163293 1.714351 19 1 0 1.677742 1.154724 2.208885 20 1 0 1.179856 -2.445782 0.055293 21 1 0 2.902095 -1.293384 -1.373724 22 1 0 2.936147 1.215111 -1.394424 23 1 0 1.236671 2.435123 0.001175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204221 0.8821018 0.6762597 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 470.6610886892 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) = -0.503470405295E-01 A.U. after 14 cycles Convg = 0.9198D-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 0.000432985 -0.000103237 0.000450371 2 6 0.000315868 -0.000428870 0.000061031 3 6 0.000193912 -0.000243248 0.000262424 4 6 0.000068968 0.000329853 -0.000039276 5 6 0.000094279 -0.000104731 0.000145227 6 6 -0.000454695 -0.000152500 -0.001192352 7 8 -0.000031689 -0.000429090 -0.000054661 8 6 0.001563169 0.000176724 0.001233223 9 6 -0.002686131 0.001081976 -0.001315647 10 6 0.000417248 0.000054714 0.000158905 11 8 0.000157446 0.000192702 -0.000113937 12 6 -0.000009658 -0.000853410 0.000312701 13 8 0.000010322 -0.000126329 0.000001527 14 1 -0.000064210 0.000187879 0.000121355 15 1 0.000195761 0.000493244 -0.000096474 16 1 0.000343281 0.000170825 -0.000091363 17 1 -0.000027004 -0.000124381 -0.000176828 18 1 -0.000426747 -0.000023458 0.000161835 19 1 0.000034526 -0.000062421 0.000093273 20 1 -0.000100485 0.000011523 0.000053598 21 1 -0.000019548 -0.000049347 0.000067007 22 1 0.000026308 0.000023197 0.000049943 23 1 -0.000033904 -0.000021617 -0.000091882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686131 RMS 0.000523182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000690878 RMS 0.000209569 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 4 5 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04328 -0.00194 0.00408 0.00722 0.00784 Eigenvalues --- 0.01079 0.01213 0.01402 0.01750 0.01818 Eigenvalues --- 0.02160 0.02436 0.02778 0.02858 0.03293 Eigenvalues --- 0.03483 0.03547 0.03665 0.03717 0.03882 Eigenvalues --- 0.03938 0.04493 0.04862 0.04955 0.06870 Eigenvalues --- 0.07318 0.07682 0.07751 0.07967 0.08664 Eigenvalues --- 0.09379 0.11087 0.11100 0.11869 0.12303 Eigenvalues --- 0.13189 0.14784 0.16522 0.17381 0.24529 Eigenvalues --- 0.30630 0.31454 0.31747 0.32099 0.33333 Eigenvalues --- 0.33815 0.35199 0.35218 0.35561 0.36171 Eigenvalues --- 0.36916 0.38053 0.38471 0.38626 0.40422 Eigenvalues --- 0.41059 0.43432 0.50694 0.53199 0.61289 Eigenvalues --- 0.67846 1.17378 1.18471 Eigenvectors required to have negative eigenvalues: R7 R15 D68 D71 D73 1 -0.52345 -0.48477 -0.17104 -0.16847 0.15961 D72 D85 D11 D14 D5 1 0.14764 0.14636 -0.14045 -0.13942 0.13857 RFO step: Lambda0=1.138296353D-06 Lambda=-1.97776487D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06884542 RMS(Int)= 0.00246989 Iteration 2 RMS(Cart)= 0.00309359 RMS(Int)= 0.00089268 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00089268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 0.00008 0.00000 0.00082 0.00229 2.64069 R2 2.63416 0.00069 0.00000 0.00351 0.00386 2.63802 R3 2.07770 0.00006 0.00000 0.00116 0.00116 2.07886 R4 2.63598 -0.00006 0.00000 0.00343 0.00446 2.64044 R5 2.07760 0.00007 0.00000 -0.00045 -0.00045 2.07715 R6 2.81527 -0.00002 0.00000 0.00168 0.00094 2.81621 R7 4.10047 -0.00048 0.00000 -0.06934 -0.06872 4.03175 R8 2.08298 -0.00003 0.00000 0.00013 0.00013 2.08311 R9 2.87729 -0.00016 0.00000 -0.00436 -0.00632 2.87097 R10 2.12355 0.00003 0.00000 -0.00059 -0.00059 2.12296 R11 2.12843 -0.00001 0.00000 0.00046 0.00046 2.12889 R12 2.81633 -0.00001 0.00000 -0.00593 -0.00672 2.80960 R13 2.12450 -0.00018 0.00000 0.00014 0.00014 2.12464 R14 2.12790 -0.00002 0.00000 -0.00077 -0.00077 2.12714 R15 4.09930 0.00001 0.00000 0.06237 0.06204 4.16134 R16 2.08297 -0.00001 0.00000 -0.00054 -0.00054 2.08244 R17 2.66231 0.00056 0.00000 0.01065 0.01065 2.67296 R18 2.66358 -0.00010 0.00000 -0.00278 -0.00235 2.66123 R19 2.66631 -0.00031 0.00000 -0.00522 -0.00502 2.66129 R20 2.81155 0.00001 0.00000 0.00288 0.00247 2.81402 R21 2.06483 0.00014 0.00000 -0.00236 -0.00236 2.06247 R22 2.81392 -0.00020 0.00000 -0.00382 -0.00355 2.81036 R23 2.06427 -0.00021 0.00000 0.00158 0.00158 2.06585 R24 2.30654 0.00020 0.00000 0.00034 0.00034 2.30688 R25 2.30652 0.00011 0.00000 -0.00029 -0.00029 2.30623 A1 2.06156 -0.00005 0.00000 0.00879 0.00716 2.06872 A2 2.10134 0.00003 0.00000 -0.00148 -0.00070 2.10064 A3 2.10751 0.00003 0.00000 -0.00505 -0.00430 2.10320 A4 2.06139 -0.00014 0.00000 -0.01215 -0.01303 2.04836 A5 2.10132 0.00008 0.00000 0.00603 0.00649 2.10781 A6 2.10776 0.00006 0.00000 0.00615 0.00659 2.11435 A7 2.08432 0.00021 0.00000 -0.00903 -0.00925 2.07507 A8 1.61958 -0.00003 0.00000 0.01028 0.00922 1.62879 A9 2.10350 -0.00021 0.00000 0.00267 0.00310 2.10660 A10 1.75373 -0.00021 0.00000 -0.00422 -0.00376 1.74996 A11 2.02332 0.00005 0.00000 -0.00372 -0.00427 2.01905 A12 1.69686 0.00013 0.00000 0.01915 0.01970 1.71657 A13 1.98080 0.00012 0.00000 0.00115 -0.00126 1.97954 A14 1.92564 0.00002 0.00000 0.00436 0.00515 1.93079 A15 1.87052 -0.00012 0.00000 -0.01167 -0.01097 1.85955 A16 1.92204 -0.00013 0.00000 -0.00469 -0.00447 1.91757 A17 1.90333 0.00005 0.00000 0.00222 0.00342 1.90675 A18 1.85652 0.00006 0.00000 0.00903 0.00868 1.86521 A19 1.98054 -0.00007 0.00000 -0.00171 -0.00369 1.97685 A20 1.92058 -0.00003 0.00000 -0.00526 -0.00535 1.91523 A21 1.90547 0.00000 0.00000 0.00529 0.00650 1.91197 A22 1.92354 0.00008 0.00000 -0.00067 -0.00003 1.92351 A23 1.87471 0.00010 0.00000 0.01470 0.01523 1.88993 A24 1.85406 -0.00008 0.00000 -0.01255 -0.01283 1.84123 A25 2.09004 -0.00002 0.00000 0.01965 0.01932 2.10936 A26 1.62308 -0.00016 0.00000 -0.01037 -0.01147 1.61162 A27 2.10223 -0.00001 0.00000 -0.01282 -0.01204 2.09019 A28 1.73281 0.00023 0.00000 -0.01133 -0.01122 1.72159 A29 2.02234 0.00001 0.00000 0.00304 0.00232 2.02466 A30 1.70529 -0.00004 0.00000 -0.00367 -0.00277 1.70252 A31 1.88301 0.00002 0.00000 0.00152 0.00154 1.88455 A32 1.88327 -0.00039 0.00000 -0.07615 -0.07638 1.80689 A33 1.73756 0.00020 0.00000 0.03270 0.03188 1.76944 A34 1.56365 0.00023 0.00000 -0.01851 -0.01599 1.54766 A35 1.87015 -0.00033 0.00000 -0.01905 -0.01804 1.85211 A36 2.19383 0.00031 0.00000 0.05729 0.05474 2.24857 A37 2.09998 0.00000 0.00000 -0.00452 -0.00528 2.09470 A38 1.86652 0.00050 0.00000 0.07754 0.07610 1.94262 A39 1.73248 -0.00012 0.00000 0.01086 0.00917 1.74164 A40 1.56717 -0.00027 0.00000 -0.02325 -0.02184 1.54533 A41 1.86287 0.00061 0.00000 0.02426 0.02327 1.88613 A42 2.20763 -0.00044 0.00000 -0.03563 -0.03637 2.17127 A43 2.10249 -0.00024 0.00000 -0.02048 -0.02083 2.08166 A44 1.90275 0.00000 0.00000 0.00649 0.00571 1.90846 A45 2.02665 0.00005 0.00000 -0.00445 -0.00410 2.02255 A46 2.35379 -0.00005 0.00000 -0.00204 -0.00168 2.35211 A47 1.90588 -0.00031 0.00000 -0.01355 -0.01329 1.89258 A48 2.02523 0.00022 0.00000 0.00936 0.00923 2.03445 A49 2.35208 0.00009 0.00000 0.00419 0.00406 2.35615 D1 -0.00432 0.00000 0.00000 -0.00390 -0.00395 -0.00828 D2 2.96794 0.00001 0.00000 -0.00314 -0.00307 2.96487 D3 -2.97614 -0.00005 0.00000 -0.01832 -0.01845 -2.99459 D4 -0.00387 -0.00005 0.00000 -0.01756 -0.01757 -0.02144 D5 0.60149 -0.00002 0.00000 -0.03696 -0.03744 0.56404 D6 -1.18699 -0.00019 0.00000 -0.02110 -0.02065 -1.20764 D7 -2.94540 -0.00005 0.00000 -0.00838 -0.00871 -2.95411 D8 -2.71051 0.00003 0.00000 -0.02212 -0.02255 -2.73307 D9 1.78420 -0.00014 0.00000 -0.00625 -0.00576 1.77843 D10 0.02579 0.00001 0.00000 0.00647 0.00618 0.03196 D11 -0.60667 0.00008 0.00000 -0.01983 -0.01961 -0.62628 D12 1.20303 -0.00014 0.00000 -0.02035 -0.02033 1.18270 D13 2.94964 -0.00004 0.00000 0.00874 0.00897 2.95862 D14 2.70490 0.00008 0.00000 -0.02058 -0.02047 2.68443 D15 -1.76859 -0.00015 0.00000 -0.02109 -0.02119 -1.78978 D16 -0.02197 -0.00005 0.00000 0.00799 0.00811 -0.01386 D17 0.59519 -0.00008 0.00000 0.09239 0.09287 0.68806 D18 2.76173 -0.00014 0.00000 0.09045 0.09003 2.85175 D19 -1.50715 -0.00012 0.00000 0.09692 0.09684 -1.41032 D20 -1.13758 0.00002 0.00000 0.08531 0.08682 -1.05076 D21 1.02896 -0.00004 0.00000 0.08337 0.08398 1.11294 D22 3.04326 -0.00002 0.00000 0.08984 0.09079 3.13405 D23 -2.94264 -0.00002 0.00000 0.06666 0.06748 -2.87516 D24 -0.77610 -0.00009 0.00000 0.06472 0.06463 -0.71146 D25 1.23821 -0.00007 0.00000 0.07119 0.07144 1.30965 D26 -1.04720 0.00009 0.00000 0.06338 0.06542 -0.98178 D27 -2.98056 -0.00067 0.00000 0.01036 0.01092 -2.96965 D28 1.19302 -0.00037 0.00000 0.03456 0.03542 1.22844 D29 1.05786 0.00026 0.00000 0.05588 0.05750 1.11535 D30 -0.87551 -0.00050 0.00000 0.00286 0.00299 -0.87251 D31 -2.98510 -0.00020 0.00000 0.02705 0.02750 -2.95761 D32 3.11982 0.00029 0.00000 0.05627 0.05760 -3.10576 D33 1.18646 -0.00047 0.00000 0.00326 0.00309 1.18956 D34 -0.92313 -0.00016 0.00000 0.02745 0.02760 -0.89554 D35 -0.02343 0.00020 0.00000 -0.12444 -0.12439 -0.14782 D36 2.14099 0.00023 0.00000 -0.13063 -0.13119 2.00980 D37 -2.11375 0.00011 0.00000 -0.14569 -0.14595 -2.25970 D38 -2.19192 0.00018 0.00000 -0.12740 -0.12678 -2.31870 D39 -0.02750 0.00021 0.00000 -0.13359 -0.13358 -0.16108 D40 2.00094 0.00010 0.00000 -0.14865 -0.14834 1.85260 D41 2.06026 0.00015 0.00000 -0.13693 -0.13670 1.92356 D42 -2.05850 0.00018 0.00000 -0.14311 -0.14350 -2.20200 D43 -0.03006 0.00006 0.00000 -0.15818 -0.15826 -0.18832 D44 -0.56058 -0.00006 0.00000 0.10692 0.10655 -0.45403 D45 1.16525 -0.00012 0.00000 0.09284 0.09083 1.25608 D46 2.96840 -0.00004 0.00000 0.08341 0.08228 3.05068 D47 -2.72340 -0.00004 0.00000 0.11561 0.11629 -2.60711 D48 -0.99756 -0.00009 0.00000 0.10154 0.10057 -0.89699 D49 0.80558 -0.00001 0.00000 0.09210 0.09202 0.89760 D50 1.54717 -0.00003 0.00000 0.12267 0.12307 1.67025 D51 -3.01018 -0.00009 0.00000 0.10860 0.10735 -2.90283 D52 -1.20703 -0.00001 0.00000 0.09917 0.09881 -1.10823 D53 1.02296 0.00035 0.00000 0.06874 0.06752 1.09049 D54 2.97131 -0.00005 0.00000 0.03788 0.03656 3.00787 D55 -1.20503 0.00002 0.00000 0.03273 0.03080 -1.17423 D56 -1.08541 0.00037 0.00000 0.05268 0.05187 -1.03353 D57 0.86295 -0.00003 0.00000 0.02182 0.02091 0.88386 D58 2.96978 0.00003 0.00000 0.01667 0.01515 2.98493 D59 3.13963 0.00031 0.00000 0.05317 0.05279 -3.09076 D60 -1.19520 -0.00009 0.00000 0.02231 0.02183 -1.17338 D61 0.91164 -0.00002 0.00000 0.01716 0.01607 0.92770 D62 -0.01472 -0.00005 0.00000 -0.02387 -0.02412 -0.03885 D63 3.12698 0.00003 0.00000 -0.03440 -0.03495 3.09203 D64 0.01340 0.00003 0.00000 0.00838 0.00852 0.02192 D65 -3.12677 0.00022 0.00000 0.00828 0.00832 -3.11846 D66 0.01337 -0.00040 0.00000 -0.07996 -0.08022 -0.06685 D67 1.85478 -0.00010 0.00000 -0.02737 -0.02599 1.82880 D68 -1.77988 -0.00024 0.00000 -0.09602 -0.09389 -1.87377 D69 -1.84358 -0.00033 0.00000 -0.07705 -0.07869 -1.92227 D70 -0.00216 -0.00002 0.00000 -0.02446 -0.02446 -0.02662 D71 2.64636 -0.00016 0.00000 -0.09311 -0.09236 2.55400 D72 1.80892 -0.00026 0.00000 -0.13789 -0.14113 1.66779 D73 -2.63285 0.00004 0.00000 -0.08531 -0.08689 -2.71975 D74 0.01567 -0.00010 0.00000 -0.15395 -0.15480 -0.13913 D75 -1.94816 0.00049 0.00000 0.10642 0.10679 -1.84137 D76 1.19328 0.00039 0.00000 0.11977 0.12051 1.31379 D77 0.01048 0.00004 0.00000 0.03063 0.03048 0.04097 D78 -3.13126 -0.00006 0.00000 0.04398 0.04420 -3.08705 D79 2.67406 0.00010 0.00000 0.10956 0.10779 2.78185 D80 -0.46768 0.00000 0.00000 0.12291 0.12151 -0.34617 D81 1.92944 0.00066 0.00000 0.10599 0.10546 2.03490 D82 -1.21396 0.00043 0.00000 0.10611 0.10572 -1.10823 D83 -0.00683 -0.00001 0.00000 0.01076 0.01078 0.00395 D84 3.13296 -0.00024 0.00000 0.01089 0.01104 -3.13918 D85 -2.69115 0.00021 0.00000 0.08067 0.08080 -2.61035 D86 0.44864 -0.00002 0.00000 0.08079 0.08106 0.52970 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.391004 0.001800 NO RMS Displacement 0.068781 0.001200 NO Predicted change in Energy=-8.334296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459314 -0.088991 0.042017 2 6 0 -0.391642 -1.483908 0.090251 3 6 0 -0.811478 -2.186767 -1.042034 4 6 0 -1.961391 -1.660816 -1.830703 5 6 0 -1.957938 -0.147759 -1.967714 6 6 0 -0.927822 0.515807 -1.125662 7 8 0 0.162158 -0.841005 -4.393016 8 6 0 0.862192 -0.081504 -2.260677 9 6 0 0.816339 -1.488751 -2.231508 10 6 0 0.479370 0.316016 -3.643750 11 8 0 0.397363 1.377166 -4.241636 12 6 0 0.373673 -1.963637 -3.569505 13 8 0 0.169086 -3.056287 -4.073140 14 1 0 1.450686 0.597066 -1.640680 15 1 0 1.484347 -2.116318 -1.635678 16 1 0 -1.993977 -2.136235 -2.848049 17 1 0 -2.895538 -1.982580 -1.289431 18 1 0 -1.818778 0.135402 -3.046848 19 1 0 -2.966675 0.258974 -1.677774 20 1 0 -0.624366 -3.269206 -1.133974 21 1 0 0.121249 -1.993710 0.918048 22 1 0 -0.015657 0.517292 0.845622 23 1 0 -0.825303 1.605181 -1.256463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397391 0.000000 3 C 2.387436 1.397262 0.000000 4 C 2.869486 2.487062 1.490276 0.000000 5 C 2.507657 2.910979 2.515712 1.519252 0.000000 6 C 1.395977 2.400999 2.706369 2.510585 1.486778 7 O 4.541065 4.562861 3.740070 3.427389 3.295070 8 C 2.654964 3.010930 2.952693 3.263698 2.836079 9 C 2.958975 2.617214 2.133510 2.811767 3.092646 10 C 3.824923 4.235700 3.833946 3.626612 2.994103 11 O 4.607948 5.251049 4.939673 4.539344 3.611586 12 C 4.153463 3.769570 2.800443 2.927055 3.361481 13 O 5.112167 4.485601 3.302298 3.393345 4.173318 14 H 2.636331 3.274255 3.636686 4.095901 3.504344 15 H 3.271473 2.626425 2.372381 3.481182 3.979296 16 H 3.859907 3.409783 2.159294 1.123422 2.174932 17 H 3.360598 2.902015 2.108602 1.126560 2.169269 18 H 3.382244 3.807922 3.228993 2.173877 1.124311 19 H 3.060329 3.576918 3.321248 2.172459 1.125632 20 H 3.394697 2.177195 1.102333 2.204538 3.495278 21 H 2.175417 1.099182 2.179259 3.464656 4.007265 22 H 1.100087 2.171808 3.392419 3.961408 3.482758 23 H 2.165690 3.397672 3.798031 3.505308 2.204889 6 7 8 9 10 6 C 0.000000 7 O 3.701972 0.000000 8 C 2.202087 2.369338 0.000000 9 C 2.878063 2.349393 1.408296 0.000000 10 C 2.891517 1.414469 1.489116 2.316282 0.000000 11 O 3.493901 2.235738 2.503594 3.525569 1.220750 12 C 3.716705 1.408265 2.343951 1.487181 2.283309 13 O 4.759274 2.238268 3.551726 2.503541 3.413661 14 H 2.434984 3.362099 1.091411 2.258784 2.243821 15 H 3.606488 3.313233 2.217694 1.093200 3.310375 16 H 3.337159 2.951857 3.567159 2.949108 3.572691 17 H 3.184440 4.503880 4.321798 3.861270 4.713424 18 H 2.151619 2.586435 2.802269 3.201014 2.381259 19 H 2.127842 4.286268 3.887920 4.203850 3.967813 20 H 3.797167 4.139581 3.693340 2.539731 4.513428 21 H 3.402201 5.434869 3.782832 3.264634 5.125728 22 H 2.172097 5.414787 3.283027 3.766318 4.521065 23 H 1.101978 4.098399 2.588627 3.635672 3.010524 11 12 13 14 15 11 O 0.000000 12 C 3.407827 0.000000 13 O 4.442523 1.220405 0.000000 14 H 2.912562 3.381940 4.572346 0.000000 15 H 4.491879 2.235306 2.924837 2.713597 0.000000 16 H 4.472648 2.481139 2.650694 4.560085 3.683609 17 H 5.553971 3.985829 4.277125 5.066321 4.395585 18 H 2.807272 3.079930 3.897660 3.588849 4.239372 19 H 4.374984 4.435827 5.153807 4.430435 5.045332 20 H 5.682452 2.938095 3.051818 4.417086 2.455103 21 H 6.169390 4.494747 5.103265 3.876417 2.897341 22 H 5.175921 5.079363 6.082665 2.887598 3.916984 23 H 3.233908 4.418616 5.536403 2.518738 4.396344 16 17 18 19 20 16 H 0.000000 17 H 1.807129 0.000000 18 H 2.287039 2.955295 0.000000 19 H 2.837730 2.276057 1.790894 0.000000 20 H 2.469314 2.614918 4.083756 4.269682 0.000000 21 H 4.321803 3.738193 4.900736 4.620405 2.528562 22 H 4.959653 4.370528 4.306786 3.891370 4.315888 23 H 4.230501 4.142341 2.520461 2.564225 4.880064 21 22 23 21 H 0.000000 22 H 2.515774 0.000000 23 H 4.310043 2.501557 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 2.240450 0.934854 -0.591381 2 6 0 2.361300 -0.449030 -0.742906 3 6 0 1.491369 -1.254437 -0.003392 4 6 0 1.104677 -0.824741 1.370199 5 6 0 0.868069 0.671122 1.490772 6 6 0 1.261430 1.427945 0.272989 7 8 0 -2.077358 -0.171140 0.277288 8 6 0 -0.368473 0.781427 -1.059158 9 6 0 -0.226107 -0.619112 -1.098153 10 6 0 -1.563963 1.052057 -0.213564 11 8 0 -2.171933 2.056992 0.119165 12 6 0 -1.297358 -1.215232 -0.256268 13 8 0 -1.623122 -2.350949 0.049370 14 1 0 -0.034586 1.523783 -1.786210 15 1 0 0.150425 -1.177982 -1.958952 16 1 0 0.195066 -1.384478 1.718594 17 1 0 1.952146 -1.122684 2.050026 18 1 0 -0.211390 0.866075 1.737424 19 1 0 1.453623 1.075984 2.362701 20 1 0 1.418121 -2.335880 -0.204030 21 1 0 2.999736 -0.874915 -1.529813 22 1 0 2.800821 1.617065 -1.247706 23 1 0 1.026967 2.504685 0.276550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264431 0.8727268 0.6704370 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 470.2385316078 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) = -0.488412884986E-01 A.U. after 16 cycles Convg = 0.6321D-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 -0.002004929 0.000767289 -0.000734912 2 6 -0.000325724 0.002280201 -0.002166244 3 6 -0.000773879 0.000358230 0.000831231 4 6 -0.001044270 -0.001192435 0.000500947 5 6 -0.000832061 0.000778855 -0.000849421 6 6 0.003358577 0.001193219 0.002655169 7 8 0.000867445 0.001951926 0.000016221 8 6 -0.008694836 -0.000190687 -0.004240589 9 6 0.008945877 -0.006491990 0.005369471 10 6 -0.001889235 0.000633018 -0.000893492 11 8 -0.000412968 -0.001217874 0.000579667 12 6 -0.000010394 0.004417917 -0.001286937 13 8 0.000022968 0.000546614 -0.000169519 14 1 0.001588231 -0.002624027 0.000068829 15 1 0.001011319 -0.001258748 0.001078694 16 1 0.000403582 -0.000364222 0.000213279 17 1 -0.000664253 -0.000077597 -0.000985976 18 1 0.000057541 0.000571206 -0.000403908 19 1 0.000162512 -0.000306191 0.001438892 20 1 0.000370421 -0.000000235 0.000204553 21 1 -0.000108259 0.000179491 -0.000254778 22 1 0.000098150 -0.000197220 -0.000427796 23 1 -0.000125818 0.000243261 -0.000543381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945877 RMS 0.002210211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003015028 RMS 0.000931084 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 --- -0.04329 0.00091 0.00425 0.00734 0.00795 Eigenvalues --- 0.01087 0.01219 0.01402 0.01774 0.01829 Eigenvalues --- 0.02220 0.02461 0.02793 0.03110 0.03304 Eigenvalues --- 0.03481 0.03549 0.03681 0.03712 0.03934 Eigenvalues --- 0.03946 0.04489 0.04867 0.04954 0.06995 Eigenvalues --- 0.07316 0.07749 0.07767 0.07987 0.08655 Eigenvalues --- 0.09384 0.11090 0.11098 0.11885 0.12306 Eigenvalues --- 0.13184 0.14868 0.16517 0.17349 0.24534 Eigenvalues --- 0.30633 0.31450 0.31747 0.32086 0.33331 Eigenvalues --- 0.33811 0.35199 0.35213 0.35558 0.36173 Eigenvalues --- 0.36955 0.38079 0.38445 0.38631 0.40381 Eigenvalues --- 0.41048 0.43419 0.50665 0.53178 0.61287 Eigenvalues --- 0.67800 1.17382 1.18482 Eigenvectors required to have negative eigenvalues: R7 R15 D68 D71 D73 1 -0.52676 -0.48141 -0.17210 -0.16796 0.16186 D85 D72 D11 D5 D14 1 0.14990 0.14800 -0.13959 0.13915 -0.13842 RFO step: Lambda0=4.850087680D-06 Lambda=-2.39346190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03158503 RMS(Int)= 0.00068913 Iteration 2 RMS(Cart)= 0.00075076 RMS(Int)= 0.00036390 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00036390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64069 -0.00056 0.00000 -0.00077 -0.00046 2.64023 R2 2.63802 -0.00252 0.00000 -0.00559 -0.00558 2.63243 R3 2.07886 -0.00038 0.00000 -0.00086 -0.00086 2.07800 R4 2.64044 -0.00073 0.00000 -0.00483 -0.00454 2.63590 R5 2.07715 -0.00033 0.00000 0.00032 0.00032 2.07748 R6 2.81621 0.00118 0.00000 0.00069 0.00037 2.81658 R7 4.03175 0.00129 0.00000 0.04904 0.04930 4.08105 R8 2.08311 0.00005 0.00000 -0.00043 -0.00043 2.08268 R9 2.87097 0.00153 0.00000 0.00620 0.00559 2.87656 R10 2.12296 -0.00005 0.00000 0.00052 0.00052 2.12348 R11 2.12889 0.00010 0.00000 -0.00054 -0.00054 2.12836 R12 2.80960 0.00051 0.00000 0.00533 0.00517 2.81478 R13 2.12464 0.00054 0.00000 0.00042 0.00042 2.12506 R14 2.12714 0.00011 0.00000 0.00030 0.00030 2.12743 R15 4.16134 -0.00072 0.00000 -0.02680 -0.02688 4.13446 R16 2.08244 0.00029 0.00000 0.00035 0.00035 2.08279 R17 2.67296 -0.00280 0.00000 -0.00855 -0.00856 2.66440 R18 2.66123 0.00039 0.00000 0.00197 0.00212 2.66335 R19 2.66129 0.00085 0.00000 0.00252 0.00272 2.66401 R20 2.81402 0.00003 0.00000 -0.00448 -0.00462 2.80940 R21 2.06247 -0.00074 0.00000 0.00105 0.00105 2.06352 R22 2.81036 0.00094 0.00000 0.00537 0.00547 2.81584 R23 2.06585 0.00193 0.00000 0.00020 0.00020 2.06605 R24 2.30688 -0.00131 0.00000 -0.00060 -0.00060 2.30628 R25 2.30623 -0.00042 0.00000 0.00013 0.00013 2.30636 A1 2.06872 0.00027 0.00000 -0.00383 -0.00433 2.06439 A2 2.10064 -0.00017 0.00000 -0.00098 -0.00077 2.09987 A3 2.10320 -0.00015 0.00000 0.00291 0.00311 2.10631 A4 2.04836 0.00102 0.00000 0.01218 0.01199 2.06035 A5 2.10781 -0.00048 0.00000 -0.00658 -0.00649 2.10132 A6 2.11435 -0.00052 0.00000 -0.00504 -0.00495 2.10940 A7 2.07507 -0.00088 0.00000 0.00418 0.00416 2.07923 A8 1.62879 -0.00054 0.00000 -0.00154 -0.00185 1.62695 A9 2.10660 0.00087 0.00000 -0.00107 -0.00104 2.10556 A10 1.74996 0.00122 0.00000 0.00155 0.00171 1.75168 A11 2.01905 -0.00003 0.00000 0.00455 0.00435 2.02340 A12 1.71657 -0.00054 0.00000 -0.01800 -0.01784 1.69873 A13 1.97954 -0.00053 0.00000 0.00116 0.00056 1.98010 A14 1.93079 -0.00033 0.00000 -0.00553 -0.00532 1.92548 A15 1.85955 0.00078 0.00000 0.00887 0.00903 1.86857 A16 1.91757 0.00064 0.00000 0.00331 0.00331 1.92088 A17 1.90675 -0.00023 0.00000 -0.00287 -0.00253 1.90422 A18 1.86521 -0.00033 0.00000 -0.00524 -0.00531 1.85989 A19 1.97685 0.00001 0.00000 0.00496 0.00465 1.98151 A20 1.91523 0.00023 0.00000 0.00213 0.00200 1.91723 A21 1.91197 -0.00002 0.00000 -0.00420 -0.00389 1.90809 A22 1.92351 -0.00023 0.00000 -0.00198 -0.00190 1.92161 A23 1.88993 -0.00032 0.00000 -0.00987 -0.00977 1.88016 A24 1.84123 0.00035 0.00000 0.00906 0.00901 1.85024 A25 2.10936 -0.00005 0.00000 -0.00857 -0.00847 2.10089 A26 1.61162 -0.00019 0.00000 -0.00292 -0.00333 1.60829 A27 2.09019 0.00010 0.00000 0.00960 0.00982 2.10001 A28 1.72159 -0.00013 0.00000 -0.00003 -0.00011 1.72148 A29 2.02466 -0.00007 0.00000 -0.00263 -0.00292 2.02174 A30 1.70252 0.00039 0.00000 0.00777 0.00811 1.71063 A31 1.88455 -0.00027 0.00000 -0.00128 -0.00129 1.88326 A32 1.80689 0.00195 0.00000 0.05857 0.05909 1.86597 A33 1.76944 -0.00080 0.00000 -0.02878 -0.02960 1.73984 A34 1.54766 -0.00074 0.00000 0.00555 0.00712 1.55478 A35 1.85211 0.00162 0.00000 0.01875 0.01917 1.87128 A36 2.24857 -0.00211 0.00000 -0.05040 -0.05120 2.19737 A37 2.09470 0.00025 0.00000 0.01375 0.01330 2.10800 A38 1.94262 -0.00199 0.00000 -0.05865 -0.05875 1.88386 A39 1.74164 0.00128 0.00000 0.00986 0.00863 1.75028 A40 1.54533 0.00126 0.00000 0.01544 0.01573 1.56106 A41 1.88613 -0.00295 0.00000 -0.02273 -0.02305 1.86308 A42 2.17127 0.00122 0.00000 0.02412 0.02397 2.19523 A43 2.08166 0.00164 0.00000 0.01945 0.01926 2.10092 A44 1.90846 0.00004 0.00000 -0.00628 -0.00654 1.90192 A45 2.02255 -0.00030 0.00000 0.00386 0.00399 2.02654 A46 2.35211 0.00025 0.00000 0.00242 0.00256 2.35466 A47 1.89258 0.00157 0.00000 0.01192 0.01202 1.90460 A48 2.03445 -0.00122 0.00000 -0.00835 -0.00840 2.02605 A49 2.35615 -0.00034 0.00000 -0.00357 -0.00362 2.35252 D1 -0.00828 -0.00004 0.00000 -0.00529 -0.00528 -0.01356 D2 2.96487 0.00006 0.00000 -0.00202 -0.00199 2.96288 D3 -2.99459 0.00029 0.00000 0.00823 0.00821 -2.98638 D4 -0.02144 0.00039 0.00000 0.01149 0.01150 -0.00994 D5 0.56404 0.00032 0.00000 0.01560 0.01549 0.57953 D6 -1.20764 0.00060 0.00000 0.01884 0.01900 -1.18864 D7 -2.95411 0.00025 0.00000 0.01016 0.01011 -2.94401 D8 -2.73307 -0.00001 0.00000 0.00170 0.00158 -2.73148 D9 1.77843 0.00027 0.00000 0.00495 0.00509 1.78353 D10 0.03196 -0.00008 0.00000 -0.00373 -0.00380 0.02817 D11 -0.62628 -0.00008 0.00000 0.01960 0.01962 -0.60665 D12 1.18270 0.00084 0.00000 0.02132 0.02134 1.20404 D13 2.95862 0.00004 0.00000 -0.00102 -0.00095 2.95767 D14 2.68443 -0.00020 0.00000 0.01647 0.01647 2.70089 D15 -1.78978 0.00073 0.00000 0.01818 0.01818 -1.77160 D16 -0.01386 -0.00007 0.00000 -0.00416 -0.00411 -0.01797 D17 0.68806 -0.00032 0.00000 -0.04955 -0.04934 0.63871 D18 2.85175 -0.00013 0.00000 -0.04860 -0.04868 2.80308 D19 -1.41032 -0.00024 0.00000 -0.05266 -0.05266 -1.46298 D20 -1.05076 -0.00017 0.00000 -0.04981 -0.04935 -1.10011 D21 1.11294 0.00003 0.00000 -0.04887 -0.04868 1.06426 D22 3.13405 -0.00009 0.00000 -0.05293 -0.05266 3.08139 D23 -2.87516 -0.00020 0.00000 -0.03133 -0.03106 -2.90622 D24 -0.71146 0.00000 0.00000 -0.03038 -0.03039 -0.74185 D25 1.30965 -0.00012 0.00000 -0.03444 -0.03437 1.27528 D26 -0.98178 -0.00039 0.00000 -0.01688 -0.01645 -0.99823 D27 -2.96965 0.00302 0.00000 0.02510 0.02533 -2.94432 D28 1.22844 0.00103 0.00000 0.00181 0.00193 1.23038 D29 1.11535 -0.00122 0.00000 -0.01268 -0.01232 1.10304 D30 -0.87251 0.00219 0.00000 0.02930 0.02946 -0.84305 D31 -2.95761 0.00020 0.00000 0.00602 0.00607 -2.95154 D32 -3.10576 -0.00109 0.00000 -0.01260 -0.01232 -3.11808 D33 1.18956 0.00232 0.00000 0.02938 0.02946 1.21902 D34 -0.89554 0.00033 0.00000 0.00609 0.00606 -0.88947 D35 -0.14782 -0.00017 0.00000 0.05390 0.05394 -0.09388 D36 2.00980 -0.00029 0.00000 0.05648 0.05634 2.06614 D37 -2.25970 0.00025 0.00000 0.06619 0.06610 -2.19361 D38 -2.31870 0.00015 0.00000 0.05776 0.05796 -2.26074 D39 -0.16108 0.00003 0.00000 0.06034 0.06036 -0.10072 D40 1.85260 0.00057 0.00000 0.07005 0.07011 1.92272 D41 1.92356 0.00032 0.00000 0.06385 0.06396 1.98752 D42 -2.20200 0.00020 0.00000 0.06644 0.06635 -2.13565 D43 -0.18832 0.00074 0.00000 0.07615 0.07611 -0.11221 D44 -0.45403 -0.00006 0.00000 -0.04234 -0.04249 -0.49652 D45 1.25608 -0.00038 0.00000 -0.04786 -0.04849 1.20759 D46 3.05068 -0.00003 0.00000 -0.03969 -0.04005 3.01063 D47 -2.60711 -0.00020 0.00000 -0.04721 -0.04705 -2.65415 D48 -0.89699 -0.00052 0.00000 -0.05274 -0.05304 -0.95004 D49 0.89760 -0.00016 0.00000 -0.04457 -0.04461 0.85300 D50 1.67025 -0.00031 0.00000 -0.05143 -0.05132 1.61893 D51 -2.90283 -0.00063 0.00000 -0.05696 -0.05731 -2.96014 D52 -1.10823 -0.00028 0.00000 -0.04879 -0.04888 -1.15711 D53 1.09049 -0.00123 0.00000 -0.01818 -0.01823 1.07225 D54 3.00787 0.00083 0.00000 0.01008 0.00959 3.01747 D55 -1.17423 0.00086 0.00000 0.02276 0.02204 -1.15220 D56 -1.03353 -0.00113 0.00000 -0.00883 -0.00890 -1.04243 D57 0.88386 0.00094 0.00000 0.01944 0.01893 0.90278 D58 2.98493 0.00096 0.00000 0.03212 0.03137 3.01630 D59 -3.09076 -0.00112 0.00000 -0.00798 -0.00782 -3.09858 D60 -1.17338 0.00095 0.00000 0.02029 0.02001 -1.15337 D61 0.92770 0.00097 0.00000 0.03297 0.03245 0.96015 D62 -0.03885 0.00019 0.00000 0.01228 0.01212 -0.02672 D63 3.09203 -0.00046 0.00000 0.01291 0.01259 3.10463 D64 0.02192 -0.00015 0.00000 -0.01278 -0.01275 0.00917 D65 -3.11846 -0.00067 0.00000 -0.01745 -0.01749 -3.13595 D66 -0.06685 0.00141 0.00000 0.02322 0.02305 -0.04380 D67 1.82880 0.00044 0.00000 -0.00494 -0.00406 1.82474 D68 -1.87377 0.00062 0.00000 0.03574 0.03668 -1.83709 D69 -1.92227 0.00101 0.00000 0.02665 0.02564 -1.89663 D70 -0.02662 0.00004 0.00000 -0.00152 -0.00147 -0.02810 D71 2.55400 0.00022 0.00000 0.03916 0.03926 2.59326 D72 1.66779 0.00130 0.00000 0.06177 0.05999 1.72779 D73 -2.71975 0.00033 0.00000 0.03361 0.03288 -2.68687 D74 -0.13913 0.00051 0.00000 0.07429 0.07362 -0.06551 D75 -1.84137 -0.00240 0.00000 -0.06480 -0.06483 -1.90620 D76 1.31379 -0.00157 0.00000 -0.06559 -0.06542 1.24837 D77 0.04097 -0.00008 0.00000 -0.00617 -0.00613 0.03484 D78 -3.08705 0.00075 0.00000 -0.00696 -0.00671 -3.09377 D79 2.78185 -0.00112 0.00000 -0.05765 -0.05851 2.72334 D80 -0.34617 -0.00029 0.00000 -0.05844 -0.05910 -0.40526 D81 2.03490 -0.00260 0.00000 -0.05991 -0.06007 1.97483 D82 -1.10823 -0.00195 0.00000 -0.05400 -0.05407 -1.16230 D83 0.00395 0.00007 0.00000 0.00881 0.00870 0.01265 D84 -3.13918 0.00073 0.00000 0.01472 0.01470 -3.12448 D85 -2.61035 -0.00005 0.00000 -0.03217 -0.03220 -2.64255 D86 0.52970 0.00061 0.00000 -0.02626 -0.02619 0.50351 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.167336 0.001800 NO RMS Displacement 0.031688 0.001200 NO Predicted change in Energy=-1.363995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458607 -0.068686 0.037083 2 6 0 -0.400302 -1.463751 0.086288 3 6 0 -0.822383 -2.177829 -1.035126 4 6 0 -1.955297 -1.650116 -1.847240 5 6 0 -1.965163 -0.132032 -1.958836 6 6 0 -0.918529 0.531822 -1.132693 7 8 0 0.159959 -0.849390 -4.388733 8 6 0 0.844748 -0.114241 -2.255274 9 6 0 0.851685 -1.523773 -2.232449 10 6 0 0.436728 0.301695 -3.623010 11 8 0 0.308812 1.371601 -4.196067 12 6 0 0.407741 -1.977205 -3.580648 13 8 0 0.219581 -3.063819 -4.103550 14 1 0 1.459039 0.539264 -1.632403 15 1 0 1.514235 -2.150023 -1.628994 16 1 0 -1.949423 -2.111832 -2.871682 17 1 0 -2.906073 -1.989180 -1.347679 18 1 0 -1.857916 0.172348 -3.036065 19 1 0 -2.965971 0.259674 -1.623649 20 1 0 -0.636669 -3.261328 -1.113724 21 1 0 0.109393 -1.970193 0.918336 22 1 0 -0.002867 0.534384 0.835703 23 1 0 -0.806135 1.618041 -1.281890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397150 0.000000 3 C 2.393835 1.394858 0.000000 4 C 2.879526 2.488226 1.490472 0.000000 5 C 2.501483 2.899103 2.518825 1.522213 0.000000 6 C 1.393023 2.395159 2.713112 2.519190 1.489516 7 O 4.536514 4.551609 3.738506 3.402155 3.306833 8 C 2.637368 2.975608 2.920014 3.219574 2.825561 9 C 2.997485 2.635833 2.159601 2.836106 3.153798 10 C 3.786170 4.192412 3.798756 3.561560 2.954095 11 O 4.536840 5.184653 4.885653 4.446791 3.526624 12 C 4.181026 3.789853 2.834279 2.948837 3.415496 13 O 5.155152 4.527606 3.359448 3.437963 4.238901 14 H 2.614221 3.228486 3.597808 4.061678 3.504620 15 H 3.316607 2.660567 2.411065 3.512149 4.035753 16 H 3.854593 3.401378 2.155809 1.123698 2.180171 17 H 3.405282 2.934489 2.115430 1.126277 2.169752 18 H 3.385321 3.814518 3.255675 2.178110 1.124532 19 H 3.025346 3.532242 3.298902 2.172269 1.125788 20 H 3.398385 2.174208 1.102105 2.207449 3.503085 21 H 2.171396 1.099352 2.174243 3.466093 3.995089 22 H 1.099631 2.170742 3.395248 3.972683 3.479104 23 H 2.169220 3.396183 3.803918 3.510135 2.205529 6 7 8 9 10 6 C 0.000000 7 O 3.697658 0.000000 8 C 2.187860 2.358183 0.000000 9 C 2.927215 2.362802 1.409734 0.000000 10 C 2.844531 1.409940 1.486669 2.331991 0.000000 11 O 3.405268 2.234296 2.502325 3.540296 1.220433 12 C 3.747892 1.409384 2.327708 1.490076 2.279478 13 O 4.801033 2.233512 3.536519 2.504459 3.406575 14 H 2.429525 3.348630 1.091966 2.232723 2.250350 15 H 3.654716 3.337944 2.232678 1.093307 3.338869 16 H 3.328023 2.888719 3.489659 2.932684 3.476108 17 H 3.217453 4.466283 4.290430 3.888466 4.647533 18 H 2.152788 2.635428 2.827749 3.296143 2.372051 19 H 2.122998 4.318234 3.880766 4.257442 3.946843 20 H 3.803655 4.144603 3.660859 2.546731 4.488187 21 H 3.394617 5.424365 3.749281 3.267680 5.088462 22 H 2.170951 5.407039 3.270063 3.792074 4.486370 23 H 1.102163 4.083384 2.583350 3.677353 2.959446 11 12 13 14 15 11 O 0.000000 12 C 3.406322 0.000000 13 O 4.437282 1.220476 0.000000 14 H 2.930559 3.351641 4.541479 0.000000 15 H 4.521587 2.250144 2.938466 2.689855 0.000000 16 H 4.357514 2.465153 2.669898 4.492409 3.680035 17 H 5.453774 3.995956 4.303416 5.052554 4.432171 18 H 2.734689 3.170229 3.991027 3.620371 4.329511 19 H 4.310211 4.496155 5.229078 4.433842 5.087132 20 H 5.644360 2.970770 3.116285 4.370985 2.475255 21 H 6.112648 4.508871 5.140768 3.824289 2.914586 22 H 5.110458 5.097140 6.114963 2.868578 3.947451 23 H 3.129899 4.436618 5.561805 2.533305 4.438796 16 17 18 19 20 16 H 0.000000 17 H 1.803554 0.000000 18 H 2.291915 2.936236 0.000000 19 H 2.866182 2.266515 1.797312 0.000000 20 H 2.476909 2.612143 4.120311 4.252426 0.000000 21 H 4.315439 3.772031 4.908979 4.570761 2.520497 22 H 4.953407 4.423137 4.308465 3.860552 4.313861 23 H 4.212660 4.174459 2.504676 2.574267 4.885206 21 22 23 21 H 0.000000 22 H 2.508453 0.000000 23 H 4.307507 2.510728 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 2.278343 0.820843 -0.617228 2 6 0 2.333406 -0.572104 -0.710467 3 6 0 1.433721 -1.316612 0.052358 4 6 0 1.038902 -0.817818 1.400256 5 6 0 0.906317 0.696970 1.470741 6 6 0 1.319148 1.389012 0.218021 7 8 0 -2.081219 -0.062568 0.273711 8 6 0 -0.317227 0.729744 -1.075956 9 6 0 -0.269453 -0.678714 -1.112184 10 6 0 -1.476523 1.108987 -0.226019 11 8 0 -1.994886 2.163566 0.103554 12 6 0 -1.380636 -1.168362 -0.248562 13 8 0 -1.787757 -2.268849 0.087207 14 1 0 0.049656 1.403070 -1.853400 15 1 0 0.088910 -1.284815 -1.948568 16 1 0 0.081629 -1.304302 1.731408 17 1 0 1.835628 -1.152113 2.122734 18 1 0 -0.150271 0.975846 1.736112 19 1 0 1.550236 1.088804 2.306943 20 1 0 1.319308 -2.400202 -0.113106 21 1 0 2.955947 -1.054074 -1.477751 22 1 0 2.865012 1.446780 -1.305131 23 1 0 1.118847 2.472128 0.179229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216037 0.8776147 0.6733414 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 470.3799686500 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) = -0.501628380364E-01 A.U. after 16 cycles Convg = 0.2911D-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 -0.000472226 0.000493755 -0.000354550 2 6 -0.000089936 -0.000809378 -0.000541343 3 6 -0.000988293 0.000359996 0.000993834 4 6 0.000390783 0.000186192 0.000000617 5 6 -0.000017279 -0.000055372 -0.000005148 6 6 -0.000155940 -0.000262046 0.000041937 7 8 0.000183641 -0.000321629 0.000062735 8 6 0.001027050 -0.000478784 0.000889080 9 6 0.000607423 0.001039761 -0.001386339 10 6 0.000241478 -0.000050407 0.000263978 11 8 -0.000427905 0.000048526 0.000121458 12 6 -0.000415173 -0.000319992 0.000341552 13 8 0.000345802 -0.000059394 -0.000114245 14 1 0.000455390 0.000372181 -0.000484849 15 1 -0.000571184 -0.000082045 0.000026275 16 1 0.000266379 0.000141549 0.000003488 17 1 -0.000103053 -0.000172705 -0.000342866 18 1 -0.000526841 0.000221406 0.000082789 19 1 0.000094207 -0.000241152 0.000552318 20 1 -0.000070802 -0.000003208 0.000141147 21 1 0.000062870 -0.000017662 -0.000026603 22 1 0.000041558 0.000011746 -0.000015010 23 1 0.000122051 -0.000001336 -0.000250254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386339 RMS 0.000423117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000791691 RMS 0.000185322 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 5 6 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04354 -0.00002 0.00371 0.00740 0.00757 Eigenvalues --- 0.01080 0.01187 0.01405 0.01794 0.01820 Eigenvalues --- 0.02311 0.02466 0.02794 0.03196 0.03359 Eigenvalues --- 0.03503 0.03552 0.03684 0.03723 0.03930 Eigenvalues --- 0.04026 0.04503 0.04886 0.04954 0.07063 Eigenvalues --- 0.07290 0.07752 0.07866 0.08039 0.08660 Eigenvalues --- 0.09457 0.11094 0.11100 0.11949 0.12509 Eigenvalues --- 0.13221 0.14896 0.16528 0.17377 0.24571 Eigenvalues --- 0.30646 0.31452 0.31749 0.32096 0.33334 Eigenvalues --- 0.33824 0.35200 0.35217 0.35560 0.36175 Eigenvalues --- 0.36982 0.38111 0.38462 0.38641 0.40413 Eigenvalues --- 0.41061 0.43445 0.50701 0.53196 0.61290 Eigenvalues --- 0.67841 1.17382 1.18484 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D68 D73 1 -0.53345 -0.47488 -0.17491 -0.17131 0.15897 D85 D72 D86 D11 D17 1 0.15518 0.14711 0.14326 -0.14224 0.14137 RFO step: Lambda0=1.813323798D-05 Lambda=-1.08356651D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09500215 RMS(Int)= 0.00427897 Iteration 2 RMS(Cart)= 0.00525054 RMS(Int)= 0.00089963 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00089953 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64023 0.00032 0.00000 -0.00461 -0.00385 2.63638 R2 2.63243 -0.00048 0.00000 0.00793 0.00827 2.64070 R3 2.07800 0.00001 0.00000 -0.00034 -0.00034 2.07766 R4 2.63590 -0.00078 0.00000 0.00000 0.00037 2.63626 R5 2.07748 0.00002 0.00000 0.00040 0.00040 2.07788 R6 2.81658 -0.00023 0.00000 -0.00294 -0.00281 2.81378 R7 4.08105 0.00079 0.00000 0.01476 0.01461 4.09566 R8 2.08268 -0.00002 0.00000 0.00102 0.00102 2.08369 R9 2.87656 -0.00024 0.00000 -0.00212 -0.00229 2.87427 R10 2.12348 -0.00006 0.00000 0.00077 0.00077 2.12425 R11 2.12836 -0.00001 0.00000 -0.00010 -0.00010 2.12826 R12 2.81478 -0.00012 0.00000 -0.00001 -0.00030 2.81448 R13 2.12506 -0.00007 0.00000 -0.00237 -0.00237 2.12269 R14 2.12743 0.00000 0.00000 0.00142 0.00142 2.12885 R15 4.13446 0.00060 0.00000 -0.07074 -0.07093 4.06353 R16 2.08279 0.00005 0.00000 0.00060 0.00060 2.08338 R17 2.66440 0.00023 0.00000 0.00123 0.00144 2.66584 R18 2.66335 -0.00024 0.00000 -0.00127 -0.00100 2.66235 R19 2.66401 -0.00024 0.00000 0.00455 0.00366 2.66768 R20 2.80940 -0.00024 0.00000 0.00711 0.00697 2.81637 R21 2.06352 0.00020 0.00000 0.00249 0.00249 2.06601 R22 2.81584 -0.00026 0.00000 -0.00953 -0.00956 2.80627 R23 2.06605 -0.00028 0.00000 -0.00342 -0.00342 2.06263 R24 2.30628 0.00003 0.00000 0.00071 0.00071 2.30699 R25 2.30636 0.00005 0.00000 0.00042 0.00042 2.30678 A1 2.06439 0.00003 0.00000 -0.00431 -0.00540 2.05899 A2 2.09987 0.00001 0.00000 0.00351 0.00410 2.10397 A3 2.10631 -0.00003 0.00000 0.00129 0.00177 2.10809 A4 2.06035 -0.00005 0.00000 -0.00173 -0.00279 2.05755 A5 2.10132 0.00005 0.00000 0.00255 0.00302 2.10434 A6 2.10940 0.00001 0.00000 -0.00243 -0.00189 2.10752 A7 2.07923 0.00008 0.00000 0.01917 0.01780 2.09703 A8 1.62695 -0.00012 0.00000 -0.02014 -0.01983 1.60712 A9 2.10556 -0.00009 0.00000 -0.00722 -0.00680 2.09876 A10 1.75168 0.00012 0.00000 -0.00955 -0.01029 1.74138 A11 2.02340 0.00001 0.00000 -0.00496 -0.00411 2.01929 A12 1.69873 -0.00001 0.00000 0.01286 0.01329 1.71202 A13 1.98010 0.00004 0.00000 0.00419 -0.00030 1.97980 A14 1.92548 0.00009 0.00000 -0.00062 0.00073 1.92620 A15 1.86857 -0.00009 0.00000 0.00488 0.00627 1.87484 A16 1.92088 -0.00006 0.00000 -0.00217 -0.00089 1.91999 A17 1.90422 0.00004 0.00000 0.00196 0.00332 1.90753 A18 1.85989 -0.00002 0.00000 -0.00887 -0.00955 1.85035 A19 1.98151 -0.00001 0.00000 -0.00025 -0.00534 1.97617 A20 1.91723 0.00003 0.00000 0.00686 0.00823 1.92546 A21 1.90809 -0.00004 0.00000 -0.00728 -0.00577 1.90232 A22 1.92161 0.00001 0.00000 0.00416 0.00586 1.92747 A23 1.88016 0.00000 0.00000 -0.01244 -0.01113 1.86903 A24 1.85024 0.00001 0.00000 0.00910 0.00839 1.85862 A25 2.10089 -0.00012 0.00000 -0.02249 -0.02488 2.07602 A26 1.60829 -0.00015 0.00000 0.01950 0.02022 1.62850 A27 2.10001 0.00012 0.00000 0.00429 0.00441 2.10442 A28 1.72148 0.00037 0.00000 0.04904 0.04849 1.76997 A29 2.02174 -0.00004 0.00000 -0.00051 0.00030 2.02204 A30 1.71063 -0.00011 0.00000 -0.01818 -0.01783 1.69280 A31 1.88326 0.00003 0.00000 0.00103 0.00065 1.88392 A32 1.86597 -0.00016 0.00000 0.00595 0.00378 1.86975 A33 1.73984 -0.00016 0.00000 -0.00625 -0.00500 1.73485 A34 1.55478 0.00023 0.00000 0.02203 0.02245 1.57723 A35 1.87128 -0.00018 0.00000 -0.01544 -0.01605 1.85523 A36 2.19737 0.00031 0.00000 0.02332 0.02353 2.22091 A37 2.10800 -0.00010 0.00000 -0.02013 -0.02002 2.08798 A38 1.88386 0.00003 0.00000 -0.00356 -0.00544 1.87842 A39 1.75028 -0.00014 0.00000 -0.03206 -0.03080 1.71948 A40 1.56106 -0.00006 0.00000 0.01374 0.01443 1.57549 A41 1.86308 0.00034 0.00000 0.01583 0.01514 1.87822 A42 2.19523 -0.00001 0.00000 0.00279 0.00338 2.19861 A43 2.10092 -0.00026 0.00000 -0.01000 -0.01005 2.09087 A44 1.90192 0.00000 0.00000 0.00644 0.00567 1.90759 A45 2.02654 0.00001 0.00000 -0.00317 -0.00300 2.02354 A46 2.35466 -0.00001 0.00000 -0.00295 -0.00275 2.35191 A47 1.90460 -0.00018 0.00000 -0.00539 -0.00597 1.89863 A48 2.02605 0.00012 0.00000 0.00310 0.00331 2.02937 A49 2.35252 0.00006 0.00000 0.00236 0.00255 2.35507 D1 -0.01356 -0.00001 0.00000 0.03102 0.03074 0.01718 D2 2.96288 -0.00002 0.00000 0.01988 0.01968 2.98256 D3 -2.98638 -0.00003 0.00000 0.02767 0.02740 -2.95898 D4 -0.00994 -0.00004 0.00000 0.01653 0.01633 0.00639 D5 0.57953 0.00009 0.00000 0.04364 0.04270 0.62223 D6 -1.18864 -0.00024 0.00000 -0.02201 -0.02133 -1.20998 D7 -2.94401 -0.00004 0.00000 -0.01314 -0.01340 -2.95741 D8 -2.73148 0.00011 0.00000 0.04723 0.04628 -2.68520 D9 1.78353 -0.00022 0.00000 -0.01842 -0.01775 1.76578 D10 0.02817 -0.00003 0.00000 -0.00955 -0.00982 0.01835 D11 -0.60665 -0.00001 0.00000 0.00213 0.00273 -0.60392 D12 1.20404 0.00008 0.00000 -0.01707 -0.01785 1.18619 D13 2.95767 -0.00002 0.00000 -0.01552 -0.01537 2.94229 D14 2.70089 0.00000 0.00000 0.01283 0.01333 2.71423 D15 -1.77160 0.00008 0.00000 -0.00637 -0.00725 -1.77885 D16 -0.01797 -0.00002 0.00000 -0.00482 -0.00477 -0.02275 D17 0.63871 -0.00009 0.00000 -0.11635 -0.11647 0.52224 D18 2.80308 -0.00008 0.00000 -0.11659 -0.11730 2.68578 D19 -1.46298 -0.00011 0.00000 -0.12470 -0.12475 -1.58773 D20 -1.10011 -0.00004 0.00000 -0.09229 -0.09161 -1.19172 D21 1.06426 -0.00003 0.00000 -0.09252 -0.09244 0.97182 D22 3.08139 -0.00006 0.00000 -0.10063 -0.09990 2.98149 D23 -2.90622 -0.00010 0.00000 -0.10040 -0.10010 -3.00632 D24 -0.74185 -0.00009 0.00000 -0.10064 -0.10093 -0.84279 D25 1.27528 -0.00012 0.00000 -0.10875 -0.10839 1.16689 D26 -0.99823 -0.00001 0.00000 -0.08449 -0.08450 -1.08274 D27 -2.94432 -0.00033 0.00000 -0.08730 -0.08676 -3.03108 D28 1.23038 -0.00004 0.00000 -0.07681 -0.07636 1.15401 D29 1.10304 0.00007 0.00000 -0.07131 -0.07248 1.03056 D30 -0.84305 -0.00025 0.00000 -0.07412 -0.07474 -0.91779 D31 -2.95154 0.00004 0.00000 -0.06363 -0.06434 -3.01588 D32 -3.11808 0.00010 0.00000 -0.07527 -0.07569 3.08941 D33 1.21902 -0.00021 0.00000 -0.07808 -0.07795 1.14106 D34 -0.88947 0.00008 0.00000 -0.06759 -0.06755 -0.95703 D35 -0.09388 0.00024 0.00000 0.18196 0.18176 0.08789 D36 2.06614 0.00028 0.00000 0.19247 0.19187 2.25801 D37 -2.19361 0.00028 0.00000 0.20315 0.20333 -1.99028 D38 -2.26074 0.00015 0.00000 0.18136 0.18171 -2.07903 D39 -0.10072 0.00018 0.00000 0.19187 0.19182 0.09110 D40 1.92272 0.00018 0.00000 0.20255 0.20328 2.12599 D41 1.98752 0.00019 0.00000 0.19217 0.19182 2.17934 D42 -2.13565 0.00022 0.00000 0.20268 0.20193 -1.93372 D43 -0.11221 0.00023 0.00000 0.21336 0.21338 0.10117 D44 -0.49652 -0.00020 0.00000 -0.15567 -0.15531 -0.65183 D45 1.20759 -0.00017 0.00000 -0.10784 -0.10878 1.09881 D46 3.01063 -0.00011 0.00000 -0.10261 -0.10300 2.90763 D47 -2.65415 -0.00024 0.00000 -0.16767 -0.16671 -2.82087 D48 -0.95004 -0.00022 0.00000 -0.11984 -0.12018 -1.07022 D49 0.85300 -0.00015 0.00000 -0.11461 -0.11440 0.73860 D50 1.61893 -0.00026 0.00000 -0.17376 -0.17352 1.44541 D51 -2.96014 -0.00024 0.00000 -0.12594 -0.12699 -3.08713 D52 -1.15711 -0.00017 0.00000 -0.12071 -0.12121 -1.27831 D53 1.07225 0.00015 0.00000 -0.07543 -0.07496 0.99729 D54 3.01747 -0.00016 0.00000 -0.09290 -0.09325 2.92422 D55 -1.15220 -0.00023 0.00000 -0.10974 -0.10979 -1.26199 D56 -1.04243 0.00025 0.00000 -0.06303 -0.06190 -1.10434 D57 0.90278 -0.00006 0.00000 -0.08050 -0.08019 0.82259 D58 3.01630 -0.00013 0.00000 -0.09734 -0.09673 2.91958 D59 -3.09858 0.00023 0.00000 -0.06976 -0.06919 3.11541 D60 -1.15337 -0.00007 0.00000 -0.08722 -0.08748 -1.24085 D61 0.96015 -0.00015 0.00000 -0.10407 -0.10402 0.85613 D62 -0.02672 0.00015 0.00000 0.03028 0.03116 0.00443 D63 3.10463 0.00024 0.00000 0.05529 0.05663 -3.12192 D64 0.00917 -0.00005 0.00000 0.01518 0.01442 0.02359 D65 -3.13595 0.00003 0.00000 0.03285 0.03177 -3.10417 D66 -0.04380 -0.00015 0.00000 0.09297 0.09299 0.04919 D67 1.82474 -0.00015 0.00000 0.06210 0.06236 1.88710 D68 -1.83709 -0.00009 0.00000 0.07623 0.07654 -1.76055 D69 -1.89663 0.00017 0.00000 0.10383 0.10355 -1.79308 D70 -0.02810 0.00017 0.00000 0.07295 0.07292 0.04483 D71 2.59326 0.00023 0.00000 0.08708 0.08711 2.68037 D72 1.72779 0.00016 0.00000 0.13741 0.13745 1.86524 D73 -2.68687 0.00016 0.00000 0.10654 0.10683 -2.58004 D74 -0.06551 0.00022 0.00000 0.12067 0.12101 0.05550 D75 -1.90620 0.00008 0.00000 -0.06594 -0.06401 -1.97021 D76 1.24837 -0.00003 0.00000 -0.09767 -0.09629 1.15208 D77 0.03484 -0.00021 0.00000 -0.06664 -0.06661 -0.03177 D78 -3.09377 -0.00033 0.00000 -0.09836 -0.09889 3.09053 D79 2.72334 -0.00006 0.00000 -0.08377 -0.08301 2.64034 D80 -0.40526 -0.00018 0.00000 -0.11550 -0.11529 -0.52055 D81 1.97483 0.00000 0.00000 -0.06834 -0.07030 1.90453 D82 -1.16230 -0.00009 0.00000 -0.09069 -0.09229 -1.25459 D83 0.01265 -0.00008 0.00000 -0.05669 -0.05663 -0.04398 D84 -3.12448 -0.00018 0.00000 -0.07904 -0.07862 3.08009 D85 -2.64255 -0.00021 0.00000 -0.07389 -0.07394 -2.71649 D86 0.50351 -0.00031 0.00000 -0.09624 -0.09593 0.40758 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.407494 0.001800 NO RMS Displacement 0.095296 0.001200 NO Predicted change in Energy=-1.038796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429422 -0.086773 0.037145 2 6 0 -0.433114 -1.481434 0.072377 3 6 0 -0.856636 -2.161921 -1.069436 4 6 0 -1.937832 -1.593513 -1.920910 5 6 0 -1.986477 -0.073408 -1.902172 6 6 0 -0.869735 0.540513 -1.131342 7 8 0 0.160333 -0.962586 -4.367921 8 6 0 0.837340 -0.104127 -2.268986 9 6 0 0.877881 -1.513304 -2.195521 10 6 0 0.356510 0.229542 -3.639618 11 8 0 0.093176 1.265313 -4.229708 12 6 0 0.487272 -2.044091 -3.526296 13 8 0 0.409391 -3.157040 -4.021652 14 1 0 1.472331 0.605079 -1.731321 15 1 0 1.526805 -2.103005 -1.545506 16 1 0 -1.837695 -1.962104 -2.978135 17 1 0 -2.916185 -2.001842 -1.540807 18 1 0 -2.007165 0.329174 -2.950625 19 1 0 -2.946498 0.256736 -1.413849 20 1 0 -0.700860 -3.249949 -1.157471 21 1 0 0.040210 -2.021056 0.905333 22 1 0 0.052140 0.491206 0.838912 23 1 0 -0.725183 1.624019 -1.274790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395111 0.000000 3 C 2.390245 1.395051 0.000000 4 C 2.894745 2.499986 1.488986 0.000000 5 C 2.487076 2.879986 2.516322 1.520999 0.000000 6 C 1.397399 2.393292 2.703174 2.513626 1.489359 7 O 4.529842 4.509726 3.654126 3.284544 3.388118 8 C 2.631203 2.998834 2.922839 3.168755 2.847707 9 C 2.954459 2.619748 2.167330 2.830209 3.219301 10 C 3.773107 4.162914 3.714385 3.397277 2.932590 11 O 4.506360 5.131231 4.757667 4.198622 3.396256 12 C 4.167678 3.756879 2.802880 2.943028 3.555391 13 O 5.157905 4.503170 3.362837 3.516701 4.443103 14 H 2.687526 3.352250 3.676746 4.061891 3.528864 15 H 3.224407 2.616328 2.431235 3.521962 4.073036 16 H 3.819949 3.392567 2.155351 1.124104 2.178762 17 H 3.513035 3.006465 2.118858 1.126227 2.171129 18 H 3.404270 3.859337 3.326882 2.182166 1.123278 19 H 2.925586 3.398118 3.214972 2.167474 1.126541 20 H 3.392118 2.170681 1.102643 2.203796 3.506822 21 H 2.171579 1.099565 2.173451 3.476075 3.972767 22 H 1.099450 2.171257 3.392159 3.990320 3.462410 23 H 2.176111 3.397647 3.793783 3.498643 2.205840 6 7 8 9 10 6 C 0.000000 7 O 3.714269 0.000000 8 C 2.150326 2.366605 0.000000 9 C 2.899104 2.353187 1.411673 0.000000 10 C 2.809240 1.410702 1.490357 2.322662 0.000000 11 O 3.324516 2.233192 2.504711 3.531911 1.220808 12 C 3.775904 1.408856 2.338127 1.485017 2.280209 13 O 4.864356 2.235523 3.546161 2.501221 3.408473 14 H 2.418557 3.336251 1.093284 2.248644 2.242249 15 H 3.592091 3.336739 2.234792 1.091498 3.345993 16 H 3.257404 2.631094 3.333284 2.861513 3.171026 17 H 3.289253 4.305530 4.268550 3.881012 4.482702 18 H 2.155969 2.894031 2.956956 3.505481 2.464061 19 H 2.115014 4.457094 3.896012 4.286015 3.983045 20 H 3.794311 4.034932 3.673924 2.566302 4.402947 21 H 3.396716 5.379777 3.792932 3.251891 5.081517 22 H 2.175818 5.407062 3.260366 3.729301 4.496480 23 H 1.102479 4.128210 2.533060 3.641477 2.950768 11 12 13 14 15 11 O 0.000000 12 C 3.406209 0.000000 13 O 4.438523 1.220696 0.000000 14 H 2.929149 3.348191 4.530894 0.000000 15 H 4.539361 2.237774 2.913916 2.714997 0.000000 16 H 3.963700 2.390120 2.750672 4.370497 3.659527 17 H 5.192374 3.940491 4.306801 5.107975 4.444144 18 H 2.631319 3.490845 4.374989 3.697257 4.514288 19 H 4.264493 4.641876 5.451284 4.443892 5.059264 20 H 5.518761 2.911543 3.073244 4.462432 2.535457 21 H 6.096857 4.454182 5.069708 3.987417 2.867628 22 H 5.127556 5.066765 6.087890 2.938708 3.819687 23 H 3.087056 4.471505 5.629479 2.464898 4.362963 16 17 18 19 20 16 H 0.000000 17 H 1.797396 0.000000 18 H 2.297701 2.871853 0.000000 19 H 2.932522 2.262347 1.802574 0.000000 20 H 2.503150 2.571456 4.210933 4.171985 0.000000 21 H 4.314085 3.837219 4.958199 4.414450 2.512872 22 H 4.915287 4.548549 4.315968 3.757890 4.306830 23 H 4.123026 4.244777 2.475586 2.612095 4.875441 21 22 23 21 H 0.000000 22 H 2.513168 0.000000 23 H 4.315708 2.520959 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 2.327525 0.543536 -0.713380 2 6 0 2.260219 -0.845525 -0.602407 3 6 0 1.282714 -1.386826 0.232845 4 6 0 0.891127 -0.678578 1.482694 5 6 0 1.035914 0.832809 1.392234 6 6 0 1.425954 1.305269 0.034722 7 8 0 -2.068621 0.069113 0.270639 8 6 0 -0.265960 0.679884 -1.135843 9 6 0 -0.313420 -0.729800 -1.077877 10 6 0 -1.364863 1.171808 -0.257442 11 8 0 -1.753913 2.273220 0.097386 12 6 0 -1.468438 -1.105796 -0.223574 13 8 0 -1.987907 -2.159115 0.109245 14 1 0 0.075278 1.296702 -1.971523 15 1 0 0.033877 -1.415389 -1.852940 16 1 0 -0.161487 -0.947514 1.771294 17 1 0 1.549032 -1.066549 2.310357 18 1 0 0.088598 1.336078 1.725500 19 1 0 1.842948 1.167076 2.103611 20 1 0 1.068142 -2.468122 0.208757 21 1 0 2.842216 -1.489330 -1.277564 22 1 0 2.958895 1.012835 -1.481443 23 1 0 1.321398 2.387793 -0.146029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196570 0.8875911 0.6802176 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 471.0852590744 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) = -0.500237757573E-01 A.U. after 16 cycles Convg = 0.4633D-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 0.000478810 -0.000782512 0.001638901 2 6 0.000576907 0.002656143 0.001447466 3 6 0.002044153 -0.001524674 -0.002600897 4 6 -0.001124356 -0.000587210 -0.000113666 5 6 -0.000456960 -0.000008200 -0.000031767 6 6 0.002120642 0.001130680 -0.000746251 7 8 -0.000350966 0.001265615 -0.000468780 8 6 -0.005982480 0.001420577 -0.002085129 9 6 0.000789727 -0.003805394 0.004002363 10 6 -0.000629154 0.000387031 -0.001124890 11 8 0.000975441 -0.000113133 -0.000241117 12 6 0.000988706 0.001288444 -0.001185235 13 8 -0.000774013 0.000248610 0.000228248 14 1 0.000149890 -0.001842335 0.000797987 15 1 0.001315973 0.000056534 0.000730221 16 1 0.000035924 -0.000188426 -0.000032510 17 1 -0.000068029 0.000307035 0.000191605 18 1 0.000412796 -0.000280122 -0.000286247 19 1 -0.000083576 0.000327460 -0.000396827 20 1 0.000183179 -0.000016404 -0.000155331 21 1 -0.000264574 0.000063372 0.000051602 22 1 -0.000133648 -0.000039239 -0.000020474 23 1 -0.000204393 0.000036148 0.000400725 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982480 RMS 0.001344401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002550908 RMS 0.000565001 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 4 5 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04759 0.00189 0.00371 0.00738 0.00796 Eigenvalues --- 0.01085 0.01203 0.01433 0.01808 0.01843 Eigenvalues --- 0.02372 0.02469 0.02810 0.03199 0.03379 Eigenvalues --- 0.03515 0.03550 0.03686 0.03725 0.03929 Eigenvalues --- 0.04048 0.04498 0.04896 0.04951 0.07067 Eigenvalues --- 0.07332 0.07755 0.07890 0.08062 0.08650 Eigenvalues --- 0.09499 0.11094 0.11100 0.11959 0.12565 Eigenvalues --- 0.13221 0.14885 0.16526 0.17378 0.24563 Eigenvalues --- 0.30648 0.31453 0.31749 0.32098 0.33334 Eigenvalues --- 0.33824 0.35200 0.35217 0.35561 0.36176 Eigenvalues --- 0.36996 0.38117 0.38463 0.38646 0.40418 Eigenvalues --- 0.41056 0.43441 0.50730 0.53206 0.61285 Eigenvalues --- 0.67900 1.17382 1.18483 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D68 D73 1 0.53431 0.48366 0.16874 0.16601 -0.16288 D72 D85 D11 D14 D5 1 -0.14848 -0.14554 0.14196 0.13867 -0.13353 RFO step: Lambda0=1.510710395D-04 Lambda=-8.32505327D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03727870 RMS(Int)= 0.00061861 Iteration 2 RMS(Cart)= 0.00078051 RMS(Int)= 0.00012270 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63638 -0.00069 0.00000 0.00404 0.00407 2.64045 R2 2.64070 0.00129 0.00000 -0.00541 -0.00538 2.63532 R3 2.07766 -0.00009 0.00000 -0.00004 -0.00004 2.07762 R4 2.63626 0.00255 0.00000 -0.00123 -0.00122 2.63504 R5 2.07788 -0.00011 0.00000 -0.00012 -0.00012 2.07776 R6 2.81378 0.00087 0.00000 0.00117 0.00122 2.81500 R7 4.09566 -0.00168 0.00000 0.01527 0.01520 4.11086 R8 2.08369 0.00005 0.00000 -0.00078 -0.00078 2.08292 R9 2.87427 0.00075 0.00000 0.00176 0.00180 2.87607 R10 2.12425 0.00010 0.00000 -0.00002 -0.00002 2.12423 R11 2.12826 0.00001 0.00000 -0.00027 -0.00027 2.12799 R12 2.81448 0.00083 0.00000 0.00133 0.00131 2.81579 R13 2.12269 0.00016 0.00000 0.00091 0.00091 2.12360 R14 2.12885 0.00000 0.00000 -0.00050 -0.00050 2.12835 R15 4.06353 -0.00160 0.00000 0.03268 0.03270 4.09623 R16 2.08338 -0.00004 0.00000 -0.00065 -0.00065 2.08274 R17 2.66584 -0.00091 0.00000 -0.00217 -0.00210 2.66374 R18 2.66235 0.00108 0.00000 0.00223 0.00227 2.66463 R19 2.66768 0.00110 0.00000 -0.00357 -0.00371 2.66396 R20 2.81637 0.00088 0.00000 -0.00343 -0.00344 2.81293 R21 2.06601 -0.00072 0.00000 -0.00083 -0.00083 2.06517 R22 2.80627 0.00105 0.00000 0.00566 0.00563 2.81190 R23 2.06263 0.00119 0.00000 0.00169 0.00169 2.06432 R24 2.30699 -0.00019 0.00000 -0.00056 -0.00056 2.30644 R25 2.30678 -0.00027 0.00000 -0.00042 -0.00042 2.30636 A1 2.05899 -0.00011 0.00000 0.00207 0.00197 2.06097 A2 2.10397 0.00000 0.00000 -0.00267 -0.00262 2.10135 A3 2.10809 0.00008 0.00000 0.00032 0.00036 2.10845 A4 2.05755 0.00030 0.00000 0.00494 0.00482 2.06237 A5 2.10434 -0.00018 0.00000 -0.00353 -0.00349 2.10085 A6 2.10752 -0.00011 0.00000 -0.00034 -0.00028 2.10723 A7 2.09703 -0.00045 0.00000 -0.00561 -0.00571 2.09132 A8 1.60712 0.00022 0.00000 0.00951 0.00955 1.61667 A9 2.09876 0.00038 0.00000 0.00399 0.00403 2.10279 A10 1.74138 -0.00011 0.00000 -0.00387 -0.00402 1.73737 A11 2.01929 0.00004 0.00000 0.00232 0.00241 2.02170 A12 1.71202 -0.00004 0.00000 -0.00780 -0.00773 1.70430 A13 1.97980 -0.00002 0.00000 0.00243 0.00196 1.98176 A14 1.92620 -0.00029 0.00000 -0.00293 -0.00281 1.92339 A15 1.87484 0.00031 0.00000 -0.00062 -0.00046 1.87438 A16 1.91999 0.00014 0.00000 -0.00018 -0.00002 1.91996 A17 1.90753 -0.00019 0.00000 -0.00278 -0.00265 1.90488 A18 1.85035 0.00006 0.00000 0.00420 0.00413 1.85447 A19 1.97617 0.00010 0.00000 0.00569 0.00512 1.98129 A20 1.92546 -0.00019 0.00000 -0.00495 -0.00480 1.92067 A21 1.90232 0.00012 0.00000 0.00182 0.00197 1.90429 A22 1.92747 0.00007 0.00000 -0.00199 -0.00178 1.92569 A23 1.86903 -0.00010 0.00000 0.00163 0.00175 1.87078 A24 1.85862 0.00002 0.00000 -0.00240 -0.00248 1.85614 A25 2.07602 0.00013 0.00000 0.00940 0.00902 2.08503 A26 1.62850 0.00048 0.00000 -0.00600 -0.00585 1.62265 A27 2.10442 -0.00035 0.00000 -0.00091 -0.00095 2.10347 A28 1.76997 -0.00089 0.00000 -0.02557 -0.02561 1.74437 A29 2.02204 0.00022 0.00000 0.00146 0.00156 2.02359 A30 1.69280 0.00035 0.00000 0.00778 0.00780 1.70060 A31 1.88392 -0.00004 0.00000 -0.00008 -0.00019 1.88372 A32 1.86975 0.00069 0.00000 0.00966 0.00936 1.87911 A33 1.73485 0.00048 0.00000 0.00935 0.00940 1.74425 A34 1.57723 -0.00041 0.00000 -0.01328 -0.01328 1.56395 A35 1.85523 0.00088 0.00000 0.01266 0.01237 1.86760 A36 2.22091 -0.00139 0.00000 -0.02570 -0.02554 2.19537 A37 2.08798 0.00018 0.00000 0.01175 0.01186 2.09984 A38 1.87842 -0.00034 0.00000 -0.00681 -0.00697 1.87145 A39 1.71948 0.00060 0.00000 0.01517 0.01531 1.73479 A40 1.57549 0.00021 0.00000 -0.01160 -0.01157 1.56392 A41 1.87822 -0.00146 0.00000 -0.01055 -0.01071 1.86751 A42 2.19861 0.00024 0.00000 0.00114 0.00119 2.19980 A43 2.09087 0.00109 0.00000 0.01302 0.01309 2.10396 A44 1.90759 -0.00009 0.00000 -0.00462 -0.00481 1.90278 A45 2.02354 0.00003 0.00000 0.00326 0.00327 2.02681 A46 2.35191 0.00006 0.00000 0.00167 0.00168 2.35359 A47 1.89863 0.00074 0.00000 0.00459 0.00439 1.90302 A48 2.02937 -0.00053 0.00000 -0.00333 -0.00326 2.02611 A49 2.35507 -0.00020 0.00000 -0.00109 -0.00102 2.35405 D1 0.01718 0.00002 0.00000 -0.01117 -0.01123 0.00595 D2 2.98256 0.00004 0.00000 -0.00441 -0.00449 2.97807 D3 -2.95898 0.00015 0.00000 -0.00929 -0.00934 -2.96832 D4 0.00639 0.00018 0.00000 -0.00253 -0.00259 0.00380 D5 0.62223 0.00004 0.00000 -0.01905 -0.01915 0.60307 D6 -1.20998 0.00077 0.00000 0.01222 0.01229 -1.19768 D7 -2.95741 0.00012 0.00000 0.00691 0.00688 -2.95053 D8 -2.68520 -0.00010 0.00000 -0.02123 -0.02135 -2.70655 D9 1.76578 0.00063 0.00000 0.01004 0.01010 1.77588 D10 0.01835 -0.00002 0.00000 0.00473 0.00468 0.02303 D11 -0.60392 -0.00007 0.00000 0.00694 0.00698 -0.59694 D12 1.18619 -0.00014 0.00000 0.00722 0.00705 1.19324 D13 2.94229 0.00000 0.00000 0.00441 0.00439 2.94668 D14 2.71423 -0.00008 0.00000 0.00050 0.00055 2.71478 D15 -1.77885 -0.00016 0.00000 0.00079 0.00062 -1.77823 D16 -0.02275 -0.00002 0.00000 -0.00203 -0.00204 -0.02479 D17 0.52224 0.00010 0.00000 0.02978 0.02973 0.55197 D18 2.68578 0.00005 0.00000 0.02907 0.02898 2.71475 D19 -1.58773 0.00014 0.00000 0.03218 0.03216 -1.55557 D20 -1.19172 0.00002 0.00000 0.02232 0.02236 -1.16936 D21 0.97182 -0.00003 0.00000 0.02161 0.02160 0.99342 D22 2.98149 0.00007 0.00000 0.02472 0.02478 3.00627 D23 -3.00632 0.00012 0.00000 0.03268 0.03269 -2.97364 D24 -0.84279 0.00006 0.00000 0.03197 0.03193 -0.81086 D25 1.16689 0.00016 0.00000 0.03508 0.03511 1.20200 D26 -1.08274 -0.00003 0.00000 0.03266 0.03250 -1.05023 D27 -3.03108 0.00142 0.00000 0.04000 0.04009 -2.99099 D28 1.15401 0.00023 0.00000 0.02742 0.02749 1.18150 D29 1.03056 -0.00046 0.00000 0.02847 0.02817 1.05873 D30 -0.91779 0.00099 0.00000 0.03581 0.03576 -0.88203 D31 -3.01588 -0.00020 0.00000 0.02323 0.02316 -2.99273 D32 3.08941 -0.00045 0.00000 0.02781 0.02764 3.11705 D33 1.14106 0.00100 0.00000 0.03515 0.03522 1.17629 D34 -0.95703 -0.00019 0.00000 0.02257 0.02262 -0.93441 D35 0.08789 -0.00034 0.00000 -0.05810 -0.05814 0.02974 D36 2.25801 -0.00033 0.00000 -0.06032 -0.06040 2.19761 D37 -1.99028 -0.00035 0.00000 -0.06499 -0.06498 -2.05526 D38 -2.07903 -0.00006 0.00000 -0.05589 -0.05587 -2.13490 D39 0.09110 -0.00004 0.00000 -0.05811 -0.05813 0.03297 D40 2.12599 -0.00007 0.00000 -0.06278 -0.06271 2.06329 D41 2.17934 -0.00010 0.00000 -0.05925 -0.05930 2.12003 D42 -1.93372 -0.00009 0.00000 -0.06148 -0.06156 -1.99529 D43 0.10117 -0.00011 0.00000 -0.06614 -0.06614 0.03503 D44 -0.65183 0.00004 0.00000 0.05532 0.05536 -0.59647 D45 1.09881 0.00011 0.00000 0.03578 0.03568 1.13450 D46 2.90763 0.00010 0.00000 0.03126 0.03122 2.93885 D47 -2.82087 0.00017 0.00000 0.05916 0.05926 -2.76161 D48 -1.07022 0.00024 0.00000 0.03962 0.03958 -1.03064 D49 0.73860 0.00023 0.00000 0.03510 0.03512 0.77371 D50 1.44541 0.00017 0.00000 0.06212 0.06215 1.50756 D51 -3.08713 0.00024 0.00000 0.04258 0.04247 -3.04466 D52 -1.27831 0.00023 0.00000 0.03807 0.03801 -1.24031 D53 0.99729 -0.00062 0.00000 0.02324 0.02338 1.02067 D54 2.92422 0.00072 0.00000 0.04346 0.04347 2.96769 D55 -1.26199 0.00087 0.00000 0.05381 0.05388 -1.20811 D56 -1.10434 -0.00073 0.00000 0.01985 0.02002 -1.08432 D57 0.82259 0.00061 0.00000 0.04007 0.04011 0.86270 D58 2.91958 0.00076 0.00000 0.05041 0.05051 2.97009 D59 3.11541 -0.00084 0.00000 0.02235 0.02245 3.13786 D60 -1.24085 0.00050 0.00000 0.04257 0.04254 -1.19830 D61 0.85613 0.00065 0.00000 0.05292 0.05295 0.90908 D62 0.00443 -0.00041 0.00000 -0.01846 -0.01827 -0.01384 D63 -3.12192 -0.00081 0.00000 -0.03591 -0.03565 3.12562 D64 0.02359 0.00012 0.00000 -0.00722 -0.00736 0.01622 D65 -3.10417 -0.00007 0.00000 -0.01803 -0.01824 -3.12241 D66 0.04919 0.00073 0.00000 -0.03160 -0.03156 0.01763 D67 1.88710 0.00065 0.00000 -0.02170 -0.02160 1.86549 D68 -1.76055 0.00061 0.00000 -0.01108 -0.01104 -1.77158 D69 -1.79308 -0.00043 0.00000 -0.05088 -0.05097 -1.84405 D70 0.04483 -0.00050 0.00000 -0.04098 -0.04102 0.00381 D71 2.68037 -0.00054 0.00000 -0.03037 -0.03045 2.64992 D72 1.86524 0.00005 0.00000 -0.05433 -0.05427 1.81096 D73 -2.58004 -0.00002 0.00000 -0.04443 -0.04432 -2.62436 D74 0.05550 -0.00006 0.00000 -0.03381 -0.03375 0.02175 D75 -1.97021 -0.00063 0.00000 0.02002 0.02025 -1.94997 D76 1.15208 -0.00012 0.00000 0.04211 0.04225 1.19433 D77 -0.03177 0.00054 0.00000 0.03767 0.03780 0.00603 D78 3.09053 0.00106 0.00000 0.05976 0.05980 -3.13286 D79 2.64034 -0.00047 0.00000 0.02744 0.02756 2.66790 D80 -0.52055 0.00004 0.00000 0.04953 0.04956 -0.47099 D81 1.90453 -0.00028 0.00000 0.02723 0.02688 1.93141 D82 -1.25459 -0.00004 0.00000 0.04091 0.04066 -1.21393 D83 -0.04398 0.00028 0.00000 0.03158 0.03152 -0.01246 D84 3.08009 0.00051 0.00000 0.04527 0.04529 3.12538 D85 -2.71649 0.00054 0.00000 0.02523 0.02520 -2.69129 D86 0.40758 0.00077 0.00000 0.03892 0.03898 0.44655 Item Value Threshold Converged? Maximum Force 0.002551 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.186437 0.001800 NO RMS Displacement 0.037262 0.001200 NO Predicted change in Energy=-3.899846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441701 -0.074945 0.040559 2 6 0 -0.421985 -1.471451 0.082177 3 6 0 -0.845390 -2.169650 -1.048137 4 6 0 -1.941097 -1.617367 -1.892779 5 6 0 -1.980590 -0.096159 -1.919178 6 6 0 -0.890874 0.540786 -1.127298 7 8 0 0.160645 -0.916873 -4.383426 8 6 0 0.832254 -0.112524 -2.268632 9 6 0 0.871810 -1.520667 -2.215315 10 6 0 0.387963 0.258903 -3.639907 11 8 0 0.191834 1.311574 -4.225628 12 6 0 0.457254 -2.018578 -3.554851 13 8 0 0.329738 -3.121303 -4.062088 14 1 0 1.463429 0.566852 -1.690383 15 1 0 1.523379 -2.121603 -1.576837 16 1 0 -1.863601 -2.018290 -2.940083 17 1 0 -2.913715 -2.004853 -1.478124 18 1 0 -1.957858 0.271392 -2.980888 19 1 0 -2.957835 0.254904 -1.483009 20 1 0 -0.676555 -3.255778 -1.130221 21 1 0 0.064725 -1.995891 0.917032 22 1 0 0.032246 0.512207 0.840168 23 1 0 -0.757489 1.624745 -1.275453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397265 0.000000 3 C 2.394997 1.394404 0.000000 4 C 2.892239 2.495885 1.489634 0.000000 5 C 2.491827 2.885498 2.519277 1.521950 0.000000 6 C 1.394550 2.394114 2.711973 2.519237 1.490053 7 O 4.543490 4.537468 3.702122 3.333367 3.366151 8 C 2.637562 2.991003 2.921620 3.177624 2.834515 9 C 2.984022 2.637195 2.175375 2.832989 3.202047 10 C 3.787562 4.183784 3.759827 3.463722 2.949071 11 O 4.530359 5.165190 4.826096 4.309325 3.467110 12 C 4.184829 3.781584 2.829013 2.945427 3.509160 13 O 5.167894 4.523498 3.372013 3.482014 4.368200 14 H 2.652844 3.294151 3.637522 4.050010 3.514712 15 H 3.265933 2.638080 2.427529 3.515205 4.061701 16 H 3.831790 3.392837 2.153862 1.124096 2.179569 17 H 3.484508 2.987938 2.118965 1.126085 2.169876 18 H 3.398208 3.844317 3.306327 2.179834 1.123761 19 H 2.959897 3.443929 3.244996 2.169578 1.126276 20 H 3.397584 2.172219 1.102233 2.205663 3.508012 21 H 2.171337 1.099503 2.172646 3.472987 3.979495 22 H 1.099431 2.171583 3.395335 3.987251 3.469238 23 H 2.172684 3.397374 3.802214 3.506182 2.207231 6 7 8 9 10 6 C 0.000000 7 O 3.719251 0.000000 8 C 2.167631 2.360167 0.000000 9 C 2.922400 2.360302 1.409707 0.000000 10 C 2.833388 1.409589 1.488538 2.330330 0.000000 11 O 3.371353 2.234244 2.503603 3.539112 1.220513 12 C 3.776348 1.410060 2.329813 1.487994 2.280122 13 O 4.849102 2.234136 3.538610 2.503287 3.406967 14 H 2.420844 3.339336 1.092843 2.232331 2.247688 15 H 3.622018 3.344452 2.234420 1.092393 3.348468 16 H 3.283483 2.719178 3.369039 2.873219 3.277942 17 H 3.270359 4.367627 4.270608 3.886912 4.549613 18 H 2.155649 2.804842 2.905068 3.435782 2.436666 19 H 2.116740 4.417057 3.888056 4.284286 3.980778 20 H 3.802609 4.093253 3.667769 2.566218 4.448000 21 H 3.395171 5.410022 3.779501 3.269377 5.094534 22 H 2.173451 5.417074 3.270312 3.764761 4.501308 23 H 1.102138 4.118529 2.555736 3.664910 2.961119 11 12 13 14 15 11 O 0.000000 12 C 3.407390 0.000000 13 O 4.438036 1.220472 0.000000 14 H 2.932411 3.342616 4.529098 0.000000 15 H 4.536057 2.249394 2.932687 2.691520 0.000000 16 H 4.118912 2.400897 2.699309 4.394751 3.652498 17 H 5.309605 3.959344 4.294568 5.081153 4.439727 18 H 2.693053 3.377301 4.232313 3.668502 4.451606 19 H 4.308008 4.596095 5.372017 4.437104 5.073251 20 H 5.585369 2.948731 3.102669 4.416539 2.515060 21 H 6.115753 4.489135 5.111597 3.914415 2.891861 22 H 5.130960 5.089371 6.109256 2.907742 3.873286 23 H 3.114935 4.465989 5.610024 2.494751 4.396398 16 17 18 19 20 16 H 0.000000 17 H 1.800067 0.000000 18 H 2.291985 2.890200 0.000000 19 H 2.913387 2.260194 1.801074 0.000000 20 H 2.493202 2.586645 4.184213 4.201617 0.000000 21 H 4.312340 3.822035 4.942185 4.467902 2.515562 22 H 4.928281 4.515391 4.314971 3.795253 4.310747 23 H 4.155259 4.226626 2.486153 2.600205 4.883354 21 22 23 21 H 0.000000 22 H 2.509485 0.000000 23 H 4.311848 2.517395 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 2.315992 0.663250 -0.677565 2 6 0 2.299633 -0.733641 -0.649684 3 6 0 1.353955 -1.364808 0.157585 4 6 0 0.947079 -0.741529 1.447928 5 6 0 0.988779 0.779721 1.428175 6 6 0 1.389653 1.346508 0.109725 7 8 0 -2.079343 0.015314 0.273494 8 6 0 -0.287007 0.698518 -1.101698 9 6 0 -0.299439 -0.711123 -1.095906 10 6 0 -1.414968 1.147370 -0.240315 11 8 0 -1.863324 2.231912 0.094944 12 6 0 -1.437971 -1.132631 -0.235555 13 8 0 -1.911012 -2.205863 0.102023 14 1 0 0.068587 1.331096 -1.918829 15 1 0 0.061150 -1.360325 -1.897051 16 1 0 -0.078599 -1.094330 1.743067 17 1 0 1.650954 -1.119942 2.241295 18 1 0 -0.005127 1.196475 1.746461 19 1 0 1.740314 1.137826 2.186761 20 1 0 1.181883 -2.450245 0.073116 21 1 0 2.903167 -1.311019 -1.364729 22 1 0 2.929567 1.197786 -1.416852 23 1 0 1.243303 2.431962 -0.013070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202291 0.8798136 0.6746500 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 470.4729743363 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) = -0.503928960454E-01 A.U. after 15 cycles Convg = 0.5755D-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 0.000012415 -0.000336853 -0.000227292 2 6 -0.000006198 0.000099957 -0.000453029 3 6 0.000055788 0.000359030 0.000427372 4 6 -0.000016176 -0.000063021 0.000027831 5 6 0.000091704 0.000185077 0.000054217 6 6 -0.000195636 -0.000296841 0.000138565 7 8 -0.000006666 -0.000051009 0.000102426 8 6 0.000746674 0.000247885 0.000110906 9 6 -0.000403038 -0.000101076 -0.000130383 10 6 -0.000233261 -0.000259550 0.000098503 11 8 0.000032701 -0.000090301 0.000011274 12 6 0.000104259 0.000235656 -0.000003066 13 8 -0.000030488 -0.000051789 -0.000015052 14 1 -0.000263882 0.000137257 0.000125262 15 1 0.000051899 -0.000047193 -0.000119914 16 1 -0.000194177 -0.000062993 0.000003428 17 1 0.000009191 -0.000011125 0.000070417 18 1 0.000261531 0.000002570 -0.000054596 19 1 -0.000050929 0.000072763 -0.000129829 20 1 0.000081958 0.000031049 -0.000020019 21 1 0.000022030 0.000009873 -0.000008740 22 1 0.000011459 -0.000019414 -0.000008428 23 1 -0.000081159 0.000010050 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746674 RMS 0.000179331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000439632 RMS 0.000080530 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 4 5 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04649 0.00151 0.00406 0.00731 0.00845 Eigenvalues --- 0.01094 0.01225 0.01449 0.01833 0.01862 Eigenvalues --- 0.02393 0.02468 0.02850 0.03205 0.03365 Eigenvalues --- 0.03516 0.03551 0.03695 0.03749 0.03954 Eigenvalues --- 0.04051 0.04527 0.04924 0.04959 0.07102 Eigenvalues --- 0.07366 0.07754 0.07896 0.08077 0.08686 Eigenvalues --- 0.09413 0.11097 0.11102 0.11933 0.12398 Eigenvalues --- 0.13215 0.14929 0.16533 0.17411 0.24586 Eigenvalues --- 0.30649 0.31454 0.31749 0.32107 0.33336 Eigenvalues --- 0.33817 0.35201 0.35219 0.35564 0.36178 Eigenvalues --- 0.37003 0.38122 0.38473 0.38650 0.40440 Eigenvalues --- 0.41070 0.43460 0.50735 0.53233 0.61305 Eigenvalues --- 0.67937 1.17384 1.18486 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D68 D73 1 0.53827 0.47842 0.17013 0.16623 -0.15773 D85 D72 D11 D14 D5 1 -0.14699 -0.14675 0.14480 0.14005 -0.13368 RFO step: Lambda0=2.026324677D-07 Lambda=-8.01845084D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01899889 RMS(Int)= 0.00019705 Iteration 2 RMS(Cart)= 0.00024009 RMS(Int)= 0.00004686 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64045 -0.00029 0.00000 -0.00227 -0.00223 2.63822 R2 2.63532 -0.00018 0.00000 -0.00021 -0.00020 2.63511 R3 2.07762 -0.00001 0.00000 0.00015 0.00015 2.07778 R4 2.63504 -0.00044 0.00000 -0.00013 -0.00010 2.63495 R5 2.07776 0.00000 0.00000 -0.00001 -0.00001 2.07775 R6 2.81500 0.00005 0.00000 0.00067 0.00066 2.81566 R7 4.11086 -0.00004 0.00000 -0.01578 -0.01579 4.09507 R8 2.08292 -0.00002 0.00000 0.00009 0.00009 2.08300 R9 2.87607 0.00004 0.00000 0.00034 0.00032 2.87639 R10 2.12423 0.00001 0.00000 -0.00024 -0.00024 2.12399 R11 2.12799 0.00002 0.00000 0.00015 0.00015 2.12814 R12 2.81579 -0.00024 0.00000 -0.00097 -0.00098 2.81481 R13 2.12360 0.00006 0.00000 0.00069 0.00069 2.12429 R14 2.12835 0.00002 0.00000 -0.00033 -0.00033 2.12802 R15 4.09623 -0.00012 0.00000 0.00773 0.00773 4.10396 R16 2.08274 0.00000 0.00000 0.00033 0.00033 2.08307 R17 2.66374 -0.00008 0.00000 0.00001 0.00000 2.66373 R18 2.66463 -0.00019 0.00000 -0.00158 -0.00160 2.66302 R19 2.66396 0.00000 0.00000 0.00203 0.00204 2.66600 R20 2.81293 -0.00009 0.00000 -0.00064 -0.00062 2.81230 R21 2.06517 0.00000 0.00000 -0.00098 -0.00098 2.06419 R22 2.81190 -0.00012 0.00000 0.00044 0.00045 2.81235 R23 2.06432 -0.00001 0.00000 0.00052 0.00052 2.06484 R24 2.30644 -0.00009 0.00000 0.00007 0.00007 2.30651 R25 2.30636 0.00006 0.00000 0.00022 0.00022 2.30658 A1 2.06097 0.00003 0.00000 0.00077 0.00070 2.06166 A2 2.10135 -0.00002 0.00000 0.00006 0.00009 2.10145 A3 2.10845 0.00000 0.00000 -0.00103 -0.00099 2.10745 A4 2.06237 0.00006 0.00000 -0.00128 -0.00134 2.06103 A5 2.10085 -0.00003 0.00000 0.00079 0.00082 2.10167 A6 2.10723 -0.00002 0.00000 0.00078 0.00081 2.10804 A7 2.09132 0.00005 0.00000 -0.00257 -0.00265 2.08867 A8 1.61667 -0.00008 0.00000 0.00117 0.00118 1.61785 A9 2.10279 -0.00001 0.00000 -0.00036 -0.00034 2.10245 A10 1.73737 0.00009 0.00000 0.00798 0.00794 1.74531 A11 2.02170 -0.00003 0.00000 0.00023 0.00027 2.02197 A12 1.70430 -0.00005 0.00000 -0.00220 -0.00217 1.70212 A13 1.98176 -0.00011 0.00000 -0.00069 -0.00094 1.98081 A14 1.92339 0.00003 0.00000 0.00119 0.00128 1.92468 A15 1.87438 0.00005 0.00000 -0.00155 -0.00149 1.87289 A16 1.91996 0.00005 0.00000 -0.00004 0.00002 1.91998 A17 1.90488 0.00004 0.00000 0.00074 0.00083 1.90571 A18 1.85447 -0.00006 0.00000 0.00039 0.00036 1.85483 A19 1.98129 -0.00003 0.00000 -0.00019 -0.00044 1.98085 A20 1.92067 0.00007 0.00000 -0.00056 -0.00049 1.92017 A21 1.90429 -0.00001 0.00000 0.00115 0.00122 1.90551 A22 1.92569 -0.00006 0.00000 -0.00241 -0.00234 1.92335 A23 1.87078 0.00001 0.00000 0.00328 0.00336 1.87414 A24 1.85614 0.00002 0.00000 -0.00118 -0.00122 1.85492 A25 2.08503 0.00006 0.00000 0.00621 0.00614 2.09117 A26 1.62265 -0.00013 0.00000 -0.00678 -0.00677 1.61588 A27 2.10347 0.00006 0.00000 -0.00134 -0.00132 2.10215 A28 1.74437 0.00012 0.00000 -0.00288 -0.00291 1.74146 A29 2.02359 -0.00010 0.00000 -0.00247 -0.00243 2.02116 A30 1.70060 -0.00002 0.00000 0.00383 0.00386 1.70446 A31 1.88372 -0.00002 0.00000 -0.00051 -0.00052 1.88320 A32 1.87911 -0.00001 0.00000 -0.00584 -0.00597 1.87314 A33 1.74425 -0.00005 0.00000 -0.00877 -0.00876 1.73549 A34 1.56395 -0.00006 0.00000 -0.00214 -0.00205 1.56190 A35 1.86760 -0.00014 0.00000 -0.00154 -0.00156 1.86604 A36 2.19537 0.00012 0.00000 0.00752 0.00749 2.20286 A37 2.09984 0.00008 0.00000 0.00250 0.00241 2.10225 A38 1.87145 -0.00007 0.00000 0.00530 0.00518 1.87663 A39 1.73479 0.00004 0.00000 0.00522 0.00525 1.74004 A40 1.56392 0.00004 0.00000 0.00154 0.00160 1.56552 A41 1.86751 0.00006 0.00000 0.00004 0.00004 1.86756 A42 2.19980 -0.00002 0.00000 -0.00113 -0.00115 2.19865 A43 2.10396 -0.00005 0.00000 -0.00499 -0.00504 2.09892 A44 1.90278 0.00009 0.00000 0.00150 0.00152 1.90430 A45 2.02681 -0.00008 0.00000 -0.00113 -0.00115 2.02566 A46 2.35359 -0.00001 0.00000 -0.00037 -0.00038 2.35322 A47 1.90302 0.00001 0.00000 0.00049 0.00050 1.90352 A48 2.02611 0.00000 0.00000 0.00041 0.00041 2.02652 A49 2.35405 0.00000 0.00000 -0.00090 -0.00091 2.35314 D1 0.00595 -0.00004 0.00000 -0.00887 -0.00888 -0.00293 D2 2.97807 0.00001 0.00000 -0.00688 -0.00688 2.97118 D3 -2.96832 -0.00005 0.00000 -0.00742 -0.00743 -2.97575 D4 0.00380 0.00000 0.00000 -0.00543 -0.00543 -0.00164 D5 0.60307 -0.00001 0.00000 -0.00450 -0.00454 0.59853 D6 -1.19768 -0.00009 0.00000 0.00172 0.00176 -1.19592 D7 -2.95053 0.00001 0.00000 0.00157 0.00157 -2.94897 D8 -2.70655 -0.00001 0.00000 -0.00584 -0.00589 -2.71244 D9 1.77588 -0.00008 0.00000 0.00038 0.00042 1.77630 D10 0.02303 0.00002 0.00000 0.00023 0.00022 0.02325 D11 -0.59694 0.00005 0.00000 -0.00316 -0.00313 -0.60007 D12 1.19324 0.00012 0.00000 0.00639 0.00636 1.19960 D13 2.94668 0.00002 0.00000 0.00447 0.00448 2.95116 D14 2.71478 0.00001 0.00000 -0.00516 -0.00513 2.70965 D15 -1.77823 0.00007 0.00000 0.00439 0.00435 -1.77387 D16 -0.02479 -0.00003 0.00000 0.00247 0.00248 -0.02231 D17 0.55197 0.00000 0.00000 0.03026 0.03027 0.58224 D18 2.71475 0.00000 0.00000 0.03061 0.03059 2.74534 D19 -1.55557 -0.00002 0.00000 0.03084 0.03085 -1.52473 D20 -1.16936 0.00003 0.00000 0.02471 0.02476 -1.14460 D21 0.99342 0.00003 0.00000 0.02506 0.02508 1.01849 D22 3.00627 0.00001 0.00000 0.02529 0.02534 3.03161 D23 -2.97364 0.00004 0.00000 0.02287 0.02290 -2.95074 D24 -0.81086 0.00005 0.00000 0.02323 0.02322 -0.78764 D25 1.20200 0.00003 0.00000 0.02346 0.02348 1.22548 D26 -1.05023 0.00004 0.00000 0.01748 0.01751 -1.03272 D27 -2.99099 -0.00002 0.00000 0.01379 0.01379 -2.97720 D28 1.18150 0.00002 0.00000 0.01810 0.01812 1.19962 D29 1.05873 0.00009 0.00000 0.01633 0.01631 1.07504 D30 -0.88203 0.00003 0.00000 0.01264 0.01259 -0.86945 D31 -2.99273 0.00007 0.00000 0.01695 0.01692 -2.97581 D32 3.11705 0.00007 0.00000 0.01792 0.01793 3.13498 D33 1.17629 0.00000 0.00000 0.01423 0.01421 1.19050 D34 -0.93441 0.00004 0.00000 0.01854 0.01854 -0.91586 D35 0.02974 -0.00008 0.00000 -0.04168 -0.04166 -0.01191 D36 2.19761 -0.00012 0.00000 -0.04543 -0.04545 2.15216 D37 -2.05526 -0.00006 0.00000 -0.04651 -0.04649 -2.10175 D38 -2.13490 -0.00008 0.00000 -0.04271 -0.04267 -2.17757 D39 0.03297 -0.00012 0.00000 -0.04646 -0.04646 -0.01349 D40 2.06329 -0.00007 0.00000 -0.04754 -0.04750 2.01579 D41 2.12003 -0.00006 0.00000 -0.04359 -0.04359 2.07645 D42 -1.99529 -0.00010 0.00000 -0.04734 -0.04737 -2.04266 D43 0.03503 -0.00005 0.00000 -0.04842 -0.04842 -0.01338 D44 -0.59647 0.00013 0.00000 0.03182 0.03184 -0.56463 D45 1.13450 0.00006 0.00000 0.02376 0.02372 1.15822 D46 2.93885 0.00007 0.00000 0.02589 0.02587 2.96472 D47 -2.76161 0.00010 0.00000 0.03458 0.03463 -2.72698 D48 -1.03064 0.00003 0.00000 0.02652 0.02651 -1.00413 D49 0.77371 0.00004 0.00000 0.02864 0.02865 0.80237 D50 1.50756 0.00011 0.00000 0.03540 0.03541 1.54297 D51 -3.04466 0.00004 0.00000 0.02734 0.02729 -3.01737 D52 -1.24031 0.00005 0.00000 0.02946 0.02944 -1.21087 D53 1.02067 0.00005 0.00000 0.02074 0.02070 1.04137 D54 2.96769 -0.00012 0.00000 0.01361 0.01362 2.98131 D55 -1.20811 -0.00005 0.00000 0.01489 0.01486 -1.19325 D56 -1.08432 0.00000 0.00000 0.01641 0.01643 -1.06789 D57 0.86270 -0.00017 0.00000 0.00929 0.00934 0.87204 D58 2.97009 -0.00010 0.00000 0.01056 0.01059 2.98067 D59 3.13786 0.00009 0.00000 0.01866 0.01864 -3.12669 D60 -1.19830 -0.00009 0.00000 0.01153 0.01155 -1.18675 D61 0.90908 -0.00002 0.00000 0.01280 0.01280 0.92188 D62 -0.01384 0.00004 0.00000 -0.00204 -0.00202 -0.01586 D63 3.12562 0.00003 0.00000 -0.00257 -0.00254 3.12307 D64 0.01622 0.00001 0.00000 0.00076 0.00074 0.01696 D65 -3.12241 -0.00004 0.00000 -0.00049 -0.00054 -3.12295 D66 0.01763 -0.00009 0.00000 -0.02304 -0.02303 -0.00540 D67 1.86549 -0.00005 0.00000 -0.01500 -0.01499 1.85050 D68 -1.77158 -0.00007 0.00000 -0.02886 -0.02883 -1.80041 D69 -1.84405 0.00003 0.00000 -0.01006 -0.01007 -1.85413 D70 0.00381 0.00007 0.00000 -0.00203 -0.00203 0.00178 D71 2.64992 0.00005 0.00000 -0.01588 -0.01587 2.63405 D72 1.81096 -0.00012 0.00000 -0.02693 -0.02698 1.78398 D73 -2.62436 -0.00007 0.00000 -0.01889 -0.01894 -2.64330 D74 0.02175 -0.00010 0.00000 -0.03275 -0.03277 -0.01102 D75 -1.94997 0.00001 0.00000 0.01295 0.01302 -1.93695 D76 1.19433 0.00002 0.00000 0.01363 0.01368 1.20801 D77 0.00603 -0.00007 0.00000 0.00258 0.00256 0.00859 D78 -3.13286 -0.00006 0.00000 0.00325 0.00323 -3.12963 D79 2.66790 0.00009 0.00000 0.02020 0.02019 2.68809 D80 -0.47099 0.00010 0.00000 0.02087 0.02085 -0.45014 D81 1.93141 -0.00010 0.00000 0.00867 0.00859 1.94000 D82 -1.21393 -0.00003 0.00000 0.01027 0.01021 -1.20372 D83 -0.01246 -0.00005 0.00000 0.00085 0.00087 -0.01160 D84 3.12538 0.00001 0.00000 0.00244 0.00248 3.12787 D85 -2.69129 -0.00004 0.00000 0.01258 0.01254 -2.67875 D86 0.44655 0.00003 0.00000 0.01417 0.01416 0.46071 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.089648 0.001800 NO RMS Displacement 0.019003 0.001200 NO Predicted change in Energy=-4.176394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445674 -0.073493 0.037226 2 6 0 -0.413206 -1.468507 0.081233 3 6 0 -0.838335 -2.170967 -1.045725 4 6 0 -1.947635 -1.627291 -1.878742 5 6 0 -1.975407 -0.106447 -1.934443 6 6 0 -0.897879 0.536925 -1.132120 7 8 0 0.158056 -0.895886 -4.380984 8 6 0 0.840194 -0.113169 -2.260330 9 6 0 0.865037 -1.523109 -2.218235 10 6 0 0.400471 0.271499 -3.629066 11 8 0 0.217937 1.330119 -4.208506 12 6 0 0.443206 -2.006093 -3.561222 13 8 0 0.301613 -3.104002 -4.075407 14 1 0 1.463941 0.561214 -1.669298 15 1 0 1.520323 -2.135146 -1.593789 16 1 0 -1.896324 -2.049330 -2.919201 17 1 0 -2.913422 -1.999131 -1.434625 18 1 0 -1.923906 0.240504 -3.002447 19 1 0 -2.960381 0.260596 -1.530448 20 1 0 -0.664437 -3.256469 -1.126107 21 1 0 0.081979 -1.987794 0.914314 22 1 0 0.022358 0.519488 0.836129 23 1 0 -0.771923 1.621918 -1.280506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396086 0.000000 3 C 2.392982 1.394353 0.000000 4 C 2.888098 2.494231 1.489982 0.000000 5 C 2.495727 2.891130 2.518928 1.522118 0.000000 6 C 1.394443 2.393510 2.709924 2.518583 1.489536 7 O 4.534469 4.534933 3.707098 3.351135 3.340725 8 C 2.633211 2.981756 2.920147 3.195335 2.834406 9 C 2.984369 2.631433 2.167020 2.835002 3.186785 10 C 3.778449 4.178039 3.764828 3.490363 2.942683 11 O 4.520702 5.160670 4.834925 4.343245 3.470712 12 C 4.180177 3.780201 2.827942 2.947940 3.479189 13 O 5.162963 4.523657 3.368829 3.473489 4.330576 14 H 2.638505 3.272279 3.626863 4.058605 3.513573 15 H 3.282647 2.643604 2.421761 3.516510 4.056081 16 H 3.840414 3.396998 2.155005 1.123968 2.179632 17 H 3.458932 2.971610 2.118196 1.126166 2.170701 18 H 3.394610 3.835624 3.289744 2.179893 1.124126 19 H 2.982109 3.474970 3.263516 2.170503 1.126102 20 H 3.395959 2.172003 1.102278 2.206190 3.506378 21 H 2.170772 1.099496 2.173082 3.471377 3.985941 22 H 1.099512 2.170647 3.394218 3.982469 3.472597 23 H 2.171929 3.396135 3.800724 3.506785 2.205278 6 7 8 9 10 6 C 0.000000 7 O 3.704465 0.000000 8 C 2.171722 2.361171 0.000000 9 C 2.920832 2.360236 1.410787 0.000000 10 C 2.826818 1.409587 1.488208 2.329568 0.000000 11 O 3.367247 2.233481 2.503132 3.538478 1.220551 12 C 3.763772 1.409212 2.330896 1.488230 2.279003 13 O 4.833018 2.233778 3.539725 2.503150 3.406318 14 H 2.422260 3.343908 1.092324 2.237056 2.248465 15 H 3.633290 3.340657 2.235004 1.092667 3.344901 16 H 3.298373 2.772675 3.416337 2.897133 3.341471 17 H 3.253537 4.396835 4.281153 3.888109 4.577468 18 H 2.153768 2.743413 2.883759 3.391684 2.407558 19 H 2.118712 4.380372 3.888033 4.276504 3.962277 20 H 3.800574 4.104031 3.664793 2.556672 4.454817 21 H 3.394440 5.407239 3.763971 3.262204 5.084107 22 H 2.172820 5.407399 3.264532 3.769807 4.488032 23 H 1.102313 4.100874 2.563104 3.667447 2.951926 11 12 13 14 15 11 O 0.000000 12 C 3.405882 0.000000 13 O 4.436908 1.220590 0.000000 14 H 2.931095 3.348483 4.535877 0.000000 15 H 4.532220 2.246693 2.929567 2.698006 0.000000 16 H 4.189641 2.426410 2.698162 4.434928 3.665728 17 H 5.346375 3.973589 4.304755 5.076588 4.438685 18 H 2.688741 3.310988 4.158112 3.654812 4.414831 19 H 4.291571 4.565778 5.332724 4.436697 5.081368 20 H 5.596120 2.952982 3.107229 4.404515 2.499854 21 H 6.104942 4.490127 5.117761 3.883595 2.895018 22 H 5.113092 5.088454 6.109898 2.890859 3.898138 23 H 3.104537 4.454286 5.594486 2.505064 4.412263 16 17 18 19 20 16 H 0.000000 17 H 1.800269 0.000000 18 H 2.291512 2.907434 0.000000 19 H 2.897690 2.262245 1.800407 0.000000 20 H 2.487954 2.594998 4.163620 4.219549 0.000000 21 H 4.314314 3.806583 4.932535 4.504229 2.515947 22 H 4.937881 4.485373 4.312822 3.816340 4.310442 23 H 4.174645 4.209722 2.490070 2.589405 4.882013 21 22 23 21 H 0.000000 22 H 2.509209 0.000000 23 H 4.310035 2.515229 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 2.304183 0.703339 -0.661230 2 6 0 2.305308 -0.692730 -0.668011 3 6 0 1.372025 -1.353874 0.129543 4 6 0 0.971580 -0.765232 1.438432 5 6 0 0.960518 0.756843 1.441233 6 6 0 1.367755 1.356027 0.139753 7 8 0 -2.076479 -0.001278 0.274037 8 6 0 -0.292065 0.706253 -1.100879 9 6 0 -0.290493 -0.704533 -1.099426 10 6 0 -1.425204 1.138901 -0.238573 11 8 0 -1.887237 2.217222 0.098316 12 6 0 -1.423687 -1.140102 -0.238625 13 8 0 -1.883486 -2.219684 0.097424 14 1 0 0.069250 1.351186 -1.905047 15 1 0 0.064573 -1.346813 -1.908948 16 1 0 -0.034336 -1.157675 1.750561 17 1 0 1.706297 -1.131481 2.209341 18 1 0 -0.055189 1.133723 1.741167 19 1 0 1.679475 1.130563 2.223244 20 1 0 1.215045 -2.439675 0.022719 21 1 0 2.912564 -1.245361 -1.399263 22 1 0 2.911822 1.263815 -1.386190 23 1 0 1.208598 2.442300 0.040897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199424 0.8813462 0.6759066 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 470.6047958442 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) = -0.504105483882E-01 A.U. after 14 cycles Convg = 0.5926D-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 -0.000049341 0.000482667 0.000142511 2 6 -0.000086757 -0.000250647 0.000460322 3 6 -0.000018772 -0.000342477 -0.000497095 4 6 0.000098991 0.000007896 -0.000013339 5 6 -0.000028931 -0.000171889 0.000013333 6 6 0.000166939 0.000243888 -0.000048214 7 8 -0.000011836 0.000077621 -0.000039560 8 6 -0.000924272 -0.000503002 -0.000328201 9 6 0.000345973 0.000284252 0.000164263 10 6 0.000327569 0.000317130 -0.000025423 11 8 -0.000028956 0.000129368 -0.000024041 12 6 -0.000196590 -0.000197239 0.000067330 13 8 0.000015093 0.000040931 0.000031488 14 1 0.000298865 -0.000189792 -0.000071622 15 1 0.000037349 0.000090535 0.000114770 16 1 0.000161723 -0.000015956 -0.000014856 17 1 0.000015311 0.000029549 0.000024292 18 1 -0.000153360 0.000006490 0.000023210 19 1 0.000019625 -0.000013919 0.000043089 20 1 -0.000040887 -0.000029514 -0.000003394 21 1 -0.000013346 -0.000018192 0.000001627 22 1 -0.000000628 0.000025864 0.000000539 23 1 0.000066237 -0.000003563 -0.000021027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924272 RMS 0.000208914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000412859 RMS 0.000094624 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 4 5 6 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04671 0.00177 0.00402 0.00723 0.00812 Eigenvalues --- 0.01093 0.01222 0.01459 0.01846 0.01885 Eigenvalues --- 0.02445 0.02461 0.02886 0.03233 0.03399 Eigenvalues --- 0.03526 0.03554 0.03704 0.03745 0.03956 Eigenvalues --- 0.04043 0.04536 0.04943 0.04966 0.07125 Eigenvalues --- 0.07369 0.07756 0.07890 0.08072 0.08707 Eigenvalues --- 0.09471 0.11101 0.11102 0.11987 0.12606 Eigenvalues --- 0.13239 0.14973 0.16539 0.17429 0.24636 Eigenvalues --- 0.30654 0.31454 0.31751 0.32110 0.33337 Eigenvalues --- 0.33829 0.35201 0.35220 0.35564 0.36179 Eigenvalues --- 0.37012 0.38129 0.38475 0.38653 0.40442 Eigenvalues --- 0.41070 0.43479 0.50733 0.53240 0.61309 Eigenvalues --- 0.67938 1.17386 1.18487 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D68 D73 1 -0.54469 -0.47544 -0.17348 -0.17073 0.15683 D85 D11 D72 D14 D86 1 0.14840 -0.14322 0.14097 -0.13935 0.13600 RFO step: Lambda0=2.548171292D-07 Lambda=-1.94847509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438059 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 0.00041 0.00000 0.00143 0.00143 2.63965 R2 2.63511 0.00010 0.00000 -0.00026 -0.00026 2.63486 R3 2.07778 0.00001 0.00000 -0.00004 -0.00004 2.07774 R4 2.63495 0.00038 0.00000 0.00006 0.00007 2.63501 R5 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R6 2.81566 -0.00017 0.00000 -0.00041 -0.00041 2.81525 R7 4.09507 -0.00004 0.00000 0.00599 0.00599 4.10106 R8 2.08300 0.00002 0.00000 -0.00006 -0.00006 2.08294 R9 2.87639 0.00005 0.00000 -0.00004 -0.00004 2.87634 R10 2.12399 0.00003 0.00000 0.00009 0.00009 2.12408 R11 2.12814 -0.00001 0.00000 0.00001 0.00001 2.12815 R12 2.81481 0.00016 0.00000 0.00043 0.00043 2.81525 R13 2.12429 -0.00003 0.00000 -0.00020 -0.00020 2.12409 R14 2.12802 -0.00001 0.00000 0.00012 0.00012 2.12814 R15 4.10396 0.00007 0.00000 -0.00145 -0.00145 4.10251 R16 2.08307 0.00001 0.00000 -0.00015 -0.00015 2.08292 R17 2.66373 0.00006 0.00000 0.00018 0.00018 2.66392 R18 2.66302 0.00021 0.00000 0.00084 0.00084 2.66387 R19 2.66600 -0.00023 0.00000 -0.00150 -0.00149 2.66451 R20 2.81230 -0.00001 0.00000 -0.00021 -0.00021 2.81210 R21 2.06419 0.00001 0.00000 0.00051 0.00051 2.06471 R22 2.81235 0.00005 0.00000 0.00003 0.00003 2.81238 R23 2.06484 0.00004 0.00000 -0.00012 -0.00012 2.06472 R24 2.30651 0.00013 0.00000 -0.00004 -0.00004 2.30647 R25 2.30658 -0.00005 0.00000 -0.00012 -0.00012 2.30646 A1 2.06166 -0.00002 0.00000 -0.00001 -0.00002 2.06165 A2 2.10145 0.00002 0.00000 -0.00027 -0.00027 2.10118 A3 2.10745 -0.00001 0.00000 0.00032 0.00033 2.10778 A4 2.06103 -0.00008 0.00000 0.00054 0.00053 2.06157 A5 2.10167 0.00005 0.00000 -0.00045 -0.00045 2.10122 A6 2.10804 0.00002 0.00000 -0.00026 -0.00026 2.10778 A7 2.08867 -0.00005 0.00000 0.00018 0.00018 2.08885 A8 1.61785 0.00014 0.00000 0.00105 0.00105 1.61890 A9 2.10245 0.00000 0.00000 0.00036 0.00036 2.10281 A10 1.74531 -0.00019 0.00000 -0.00369 -0.00369 1.74161 A11 2.02197 0.00003 0.00000 0.00022 0.00023 2.02219 A12 1.70212 0.00007 0.00000 0.00064 0.00064 1.70276 A13 1.98081 0.00012 0.00000 0.00053 0.00052 1.98133 A14 1.92468 -0.00008 0.00000 -0.00059 -0.00058 1.92410 A15 1.87289 -0.00006 0.00000 0.00001 0.00002 1.87291 A16 1.91998 -0.00001 0.00000 0.00036 0.00036 1.92034 A17 1.90571 -0.00003 0.00000 -0.00065 -0.00064 1.90507 A18 1.85483 0.00007 0.00000 0.00030 0.00030 1.85513 A19 1.98085 0.00002 0.00000 0.00053 0.00052 1.98136 A20 1.92017 -0.00005 0.00000 0.00003 0.00004 1.92021 A21 1.90551 0.00002 0.00000 -0.00033 -0.00033 1.90519 A22 1.92335 0.00003 0.00000 0.00078 0.00078 1.92413 A23 1.87414 0.00000 0.00000 -0.00109 -0.00108 1.87306 A24 1.85492 -0.00002 0.00000 0.00001 0.00000 1.85493 A25 2.09117 -0.00005 0.00000 -0.00200 -0.00201 2.08916 A26 1.61588 0.00020 0.00000 0.00253 0.00253 1.61841 A27 2.10215 -0.00007 0.00000 0.00066 0.00066 2.10281 A28 1.74146 -0.00023 0.00000 -0.00023 -0.00023 1.74123 A29 2.02116 0.00011 0.00000 0.00109 0.00110 2.02226 A30 1.70446 0.00003 0.00000 -0.00176 -0.00175 1.70270 A31 1.88320 0.00002 0.00000 0.00035 0.00035 1.88355 A32 1.87314 0.00003 0.00000 0.00192 0.00191 1.87505 A33 1.73549 -0.00003 0.00000 0.00326 0.00326 1.73875 A34 1.56190 0.00010 0.00000 0.00157 0.00158 1.56348 A35 1.86604 0.00024 0.00000 0.00154 0.00154 1.86757 A36 2.20286 -0.00020 0.00000 -0.00422 -0.00422 2.19864 A37 2.10225 -0.00010 0.00000 -0.00067 -0.00068 2.10157 A38 1.87663 0.00013 0.00000 -0.00121 -0.00122 1.87541 A39 1.74004 -0.00014 0.00000 -0.00167 -0.00167 1.73837 A40 1.56552 -0.00001 0.00000 -0.00111 -0.00111 1.56442 A41 1.86756 -0.00006 0.00000 -0.00045 -0.00045 1.86710 A42 2.19865 -0.00003 0.00000 -0.00024 -0.00025 2.19840 A43 2.09892 0.00010 0.00000 0.00286 0.00286 2.10178 A44 1.90430 -0.00016 0.00000 -0.00120 -0.00119 1.90311 A45 2.02566 0.00012 0.00000 0.00069 0.00069 2.02635 A46 2.35322 0.00004 0.00000 0.00051 0.00051 2.35372 A47 1.90352 -0.00004 0.00000 -0.00023 -0.00023 1.90329 A48 2.02652 0.00003 0.00000 -0.00017 -0.00017 2.02634 A49 2.35314 0.00000 0.00000 0.00040 0.00040 2.35354 D1 -0.00293 0.00004 0.00000 0.00327 0.00326 0.00034 D2 2.97118 -0.00004 0.00000 0.00206 0.00206 2.97324 D3 -2.97575 0.00007 0.00000 0.00298 0.00298 -2.97277 D4 -0.00164 0.00000 0.00000 0.00177 0.00177 0.00014 D5 0.59853 0.00000 0.00000 0.00045 0.00045 0.59898 D6 -1.19592 0.00016 0.00000 -0.00044 -0.00044 -1.19636 D7 -2.94897 0.00001 0.00000 -0.00002 -0.00002 -2.94899 D8 -2.71244 -0.00003 0.00000 0.00068 0.00068 -2.71177 D9 1.77630 0.00013 0.00000 -0.00021 -0.00021 1.77609 D10 0.02325 -0.00002 0.00000 0.00021 0.00021 0.02345 D11 -0.60007 -0.00005 0.00000 0.00016 0.00016 -0.59990 D12 1.19960 -0.00020 0.00000 -0.00348 -0.00348 1.19612 D13 2.95116 -0.00003 0.00000 -0.00204 -0.00204 2.94912 D14 2.70965 0.00002 0.00000 0.00139 0.00139 2.71104 D15 -1.77387 -0.00013 0.00000 -0.00225 -0.00225 -1.77612 D16 -0.02231 0.00004 0.00000 -0.00081 -0.00081 -0.02312 D17 0.58224 0.00002 0.00000 -0.00790 -0.00790 0.57434 D18 2.74534 0.00003 0.00000 -0.00749 -0.00749 2.73785 D19 -1.52473 0.00003 0.00000 -0.00743 -0.00743 -1.53215 D20 -1.14460 -0.00002 0.00000 -0.00696 -0.00696 -1.15156 D21 1.01849 -0.00001 0.00000 -0.00655 -0.00655 1.01195 D22 3.03161 -0.00001 0.00000 -0.00649 -0.00648 3.02513 D23 -2.95074 0.00000 0.00000 -0.00576 -0.00576 -2.95650 D24 -0.78764 0.00000 0.00000 -0.00535 -0.00535 -0.79299 D25 1.22548 0.00000 0.00000 -0.00529 -0.00529 1.22019 D26 -1.03272 -0.00002 0.00000 -0.00288 -0.00288 -1.03560 D27 -2.97720 0.00006 0.00000 -0.00133 -0.00133 -2.97854 D28 1.19962 -0.00002 0.00000 -0.00387 -0.00387 1.19575 D29 1.07504 -0.00006 0.00000 -0.00303 -0.00304 1.07200 D30 -0.86945 0.00002 0.00000 -0.00149 -0.00149 -0.87094 D31 -2.97581 -0.00007 0.00000 -0.00403 -0.00403 -2.97984 D32 3.13498 -0.00006 0.00000 -0.00353 -0.00353 3.13146 D33 1.19050 0.00003 0.00000 -0.00198 -0.00198 1.18852 D34 -0.91586 -0.00006 0.00000 -0.00452 -0.00452 -0.92038 D35 -0.01191 0.00005 0.00000 0.01108 0.01108 -0.00083 D36 2.15216 0.00006 0.00000 0.01251 0.01251 2.16467 D37 -2.10175 0.00002 0.00000 0.01234 0.01235 -2.08940 D38 -2.17757 0.00008 0.00000 0.01118 0.01119 -2.16638 D39 -0.01349 0.00009 0.00000 0.01261 0.01261 -0.00087 D40 2.01579 0.00005 0.00000 0.01245 0.01245 2.02824 D41 2.07645 0.00002 0.00000 0.01099 0.01099 2.08744 D42 -2.04266 0.00004 0.00000 0.01242 0.01242 -2.03024 D43 -0.01338 0.00000 0.00000 0.01225 0.01226 -0.00113 D44 -0.56463 -0.00010 0.00000 -0.00826 -0.00826 -0.57289 D45 1.15822 -0.00002 0.00000 -0.00594 -0.00594 1.15228 D46 2.96472 -0.00007 0.00000 -0.00776 -0.00776 2.95696 D47 -2.72698 -0.00008 0.00000 -0.00929 -0.00929 -2.73627 D48 -1.00413 0.00001 0.00000 -0.00697 -0.00697 -1.01110 D49 0.80237 -0.00005 0.00000 -0.00879 -0.00879 0.79358 D50 1.54297 -0.00006 0.00000 -0.00910 -0.00910 1.53387 D51 -3.01737 0.00002 0.00000 -0.00678 -0.00678 -3.02414 D52 -1.21087 -0.00003 0.00000 -0.00859 -0.00859 -1.21946 D53 1.04137 -0.00008 0.00000 -0.00498 -0.00499 1.03639 D54 2.98131 0.00017 0.00000 -0.00143 -0.00143 2.97988 D55 -1.19325 0.00009 0.00000 -0.00152 -0.00152 -1.19477 D56 -1.06789 -0.00005 0.00000 -0.00347 -0.00346 -1.07136 D57 0.87204 0.00021 0.00000 0.00009 0.00010 0.87214 D58 2.98067 0.00013 0.00000 0.00000 0.00000 2.98067 D59 -3.12669 -0.00011 0.00000 -0.00408 -0.00409 -3.13077 D60 -1.18675 0.00014 0.00000 -0.00053 -0.00053 -1.18728 D61 0.92188 0.00006 0.00000 -0.00062 -0.00062 0.92126 D62 -0.01586 -0.00007 0.00000 -0.00065 -0.00065 -0.01651 D63 3.12307 -0.00003 0.00000 -0.00019 -0.00019 3.12289 D64 0.01696 0.00000 0.00000 -0.00101 -0.00101 0.01595 D65 -3.12295 0.00006 0.00000 -0.00024 -0.00024 -3.12319 D66 -0.00540 0.00010 0.00000 0.00498 0.00498 -0.00042 D67 1.85050 -0.00003 0.00000 0.00241 0.00241 1.85291 D68 -1.80041 0.00002 0.00000 0.00757 0.00757 -1.79284 D69 -1.85413 0.00002 0.00000 -0.00009 -0.00009 -1.85422 D70 0.00178 -0.00011 0.00000 -0.00266 -0.00266 -0.00089 D71 2.63405 -0.00006 0.00000 0.00249 0.00249 2.63654 D72 1.78398 0.00016 0.00000 0.00662 0.00661 1.79059 D73 -2.64330 0.00003 0.00000 0.00405 0.00404 -2.63926 D74 -0.01102 0.00008 0.00000 0.00920 0.00919 -0.00183 D75 -1.93695 0.00002 0.00000 -0.00168 -0.00168 -1.93863 D76 1.20801 -0.00002 0.00000 -0.00227 -0.00227 1.20574 D77 0.00859 0.00011 0.00000 0.00214 0.00214 0.01074 D78 -3.12963 0.00007 0.00000 0.00155 0.00155 -3.12807 D79 2.68809 -0.00006 0.00000 -0.00537 -0.00537 2.68271 D80 -0.45014 -0.00010 0.00000 -0.00596 -0.00596 -0.45610 D81 1.94000 0.00014 0.00000 0.00024 0.00024 1.94024 D82 -1.20372 0.00006 0.00000 -0.00073 -0.00073 -1.20445 D83 -0.01160 0.00007 0.00000 0.00236 0.00236 -0.00924 D84 3.12787 -0.00001 0.00000 0.00139 0.00140 3.12926 D85 -2.67875 0.00006 0.00000 -0.00143 -0.00144 -2.68019 D86 0.46071 -0.00001 0.00000 -0.00240 -0.00240 0.45831 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.021947 0.001800 NO RMS Displacement 0.004380 0.001200 NO Predicted change in Energy=-9.643106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445491 -0.073211 0.038398 2 6 0 -0.416449 -1.469048 0.082766 3 6 0 -0.839672 -2.171358 -1.045046 4 6 0 -1.944911 -1.626013 -1.881976 5 6 0 -1.976358 -0.105022 -1.930678 6 6 0 -0.896388 0.537955 -1.130900 7 8 0 0.158060 -0.899189 -4.382253 8 6 0 0.837703 -0.113204 -2.263137 9 6 0 0.866531 -1.522203 -2.218581 10 6 0 0.398943 0.270004 -3.632473 11 8 0 0.215762 1.327695 -4.213359 12 6 0 0.444245 -2.008132 -3.560379 13 8 0 0.303625 -3.106869 -4.072916 14 1 0 1.464978 0.560490 -1.674557 15 1 0 1.521278 -2.130982 -1.590510 16 1 0 -1.886026 -2.043382 -2.923965 17 1 0 -2.912598 -2.001790 -1.445365 18 1 0 -1.932454 0.246816 -2.997311 19 1 0 -2.959752 0.257699 -1.518835 20 1 0 -0.666372 -3.256927 -1.125376 21 1 0 0.076056 -1.988915 0.917059 22 1 0 0.024012 0.518545 0.837319 23 1 0 -0.768136 1.622471 -1.280225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396844 0.000000 3 C 2.394045 1.394387 0.000000 4 C 2.889168 2.494202 1.489767 0.000000 5 C 2.494359 2.889263 2.519155 1.522096 0.000000 6 C 1.394306 2.394032 2.711267 2.519182 1.489765 7 O 4.537474 4.537751 3.708212 3.346960 3.346141 8 C 2.635385 2.985711 2.921187 3.190112 2.833644 9 C 2.985789 2.635348 2.170188 2.833423 3.189562 10 C 3.782349 4.182363 3.766855 3.486083 2.945982 11 O 4.525178 5.165090 4.836892 4.339153 3.474004 12 C 4.181716 3.782051 2.828779 2.944676 3.483830 13 O 5.164025 4.524450 3.369022 3.471177 4.335734 14 H 2.643045 3.278258 3.629145 4.056003 3.514441 15 H 3.279626 2.644389 2.423478 3.514884 4.056314 16 H 3.838269 3.395577 2.154431 1.124013 2.179912 17 H 3.465196 2.974854 2.118025 1.126169 2.170208 18 H 3.395439 3.837881 3.294401 2.179821 1.124021 19 H 2.975900 3.466291 3.258763 2.170288 1.126164 20 H 3.396941 2.172229 1.102246 2.206125 3.507005 21 H 2.171170 1.099486 2.172947 3.471398 3.983851 22 H 1.099492 2.171148 3.394824 3.983761 3.471617 23 H 2.172143 3.396898 3.801785 3.507072 2.206156 6 7 8 9 10 6 C 0.000000 7 O 3.707903 0.000000 8 C 2.170955 2.360156 0.000000 9 C 2.921504 2.360413 1.409997 0.000000 10 C 2.829762 1.409684 1.488099 2.330179 0.000000 11 O 3.370775 2.234025 2.503271 3.539005 1.220530 12 C 3.765931 1.409657 2.329892 1.488246 2.279727 13 O 4.835312 2.233994 3.538724 2.503315 3.406809 14 H 2.423246 3.342202 1.092595 2.234213 2.248165 15 H 3.630369 3.342081 2.234084 1.092602 3.345741 16 H 3.295113 2.759360 3.403083 2.888903 3.327886 17 H 3.257959 4.389758 4.277881 3.887118 4.572833 18 H 2.154457 2.757107 2.888320 3.401494 2.416481 19 H 2.118138 4.388428 3.887444 4.277632 3.968432 20 H 3.801851 4.104371 3.666025 2.560109 4.456420 21 H 3.394828 5.410816 3.769886 3.267248 5.089716 22 H 2.172878 5.410348 3.267113 3.770015 4.492369 23 H 1.102235 4.103558 2.560743 3.666282 2.953695 11 12 13 14 15 11 O 0.000000 12 C 3.406806 0.000000 13 O 4.437657 1.220528 0.000000 14 H 2.931665 3.346049 4.533253 0.000000 15 H 4.532787 2.248439 2.932127 2.693373 0.000000 16 H 4.176627 2.415870 2.691777 4.423844 3.659985 17 H 5.341713 3.967584 4.297595 5.077497 4.438132 18 H 2.694792 3.324234 4.171831 3.659318 4.422813 19 H 4.299912 4.570459 5.337910 4.437811 5.078441 20 H 5.597550 2.953337 3.106671 4.406464 2.503979 21 H 6.110696 4.492593 5.118736 3.891663 2.897715 22 H 5.118676 5.089248 6.110009 2.896146 3.893090 23 H 3.107769 4.455362 5.595932 2.504017 4.407505 16 17 18 19 20 16 H 0.000000 17 H 1.800511 0.000000 18 H 2.291843 2.902663 0.000000 19 H 2.902112 2.261175 1.800376 0.000000 20 H 2.489010 2.592932 4.169332 4.215093 0.000000 21 H 4.313490 3.809628 4.935069 4.494106 2.516067 22 H 4.935481 4.492929 4.313465 3.810820 4.310800 23 H 4.170137 4.214411 2.489267 2.592821 4.882916 21 22 23 21 H 0.000000 22 H 2.509267 0.000000 23 H 4.310780 2.515977 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 2.306314 0.700741 -0.662801 2 6 0 2.307461 -0.696101 -0.664241 3 6 0 1.371922 -1.354873 0.132693 4 6 0 0.966866 -0.762037 1.438020 5 6 0 0.965214 0.760057 1.439521 6 6 0 1.370061 1.356391 0.135724 7 8 0 -2.077546 -0.001342 0.273956 8 6 0 -0.292713 0.705517 -1.099018 9 6 0 -0.291608 -0.704479 -1.099935 10 6 0 -1.426463 1.139249 -0.238246 11 8 0 -1.888593 2.217711 0.097980 12 6 0 -1.424187 -1.140478 -0.238514 13 8 0 -1.883955 -2.219944 0.097724 14 1 0 0.065893 1.348117 -1.906627 15 1 0 0.066587 -1.345255 -1.909183 16 1 0 -0.043389 -1.148377 1.743849 17 1 0 1.694560 -1.131494 2.214047 18 1 0 -0.046199 1.143464 1.745244 19 1 0 1.691198 1.129677 2.217065 20 1 0 1.214078 -2.440734 0.028110 21 1 0 2.916289 -1.251083 -1.392384 22 1 0 2.914150 1.258182 -1.389904 23 1 0 1.210383 2.442177 0.033288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201256 0.8806880 0.6752698 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 470.5473104974 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) = -0.504196436197E-01 A.U. after 12 cycles Convg = 0.9801D-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 -0.000010649 -0.000031237 -0.000010019 2 6 0.000027744 0.000008769 -0.000061547 3 6 -0.000038643 0.000054314 0.000082086 4 6 -0.000005109 0.000002519 0.000004810 5 6 0.000001980 0.000013243 -0.000010632 6 6 -0.000035281 -0.000049994 0.000009056 7 8 0.000008761 -0.000009128 0.000002764 8 6 0.000122189 0.000101000 0.000083934 9 6 0.000037600 -0.000007415 -0.000048527 10 6 -0.000091349 -0.000057537 -0.000001925 11 8 0.000006158 -0.000015714 0.000005514 12 6 0.000033349 0.000010502 -0.000015074 13 8 -0.000003964 0.000000669 -0.000005581 14 1 0.000007221 0.000003791 -0.000016693 15 1 -0.000041724 -0.000029708 -0.000003068 16 1 -0.000014102 0.000004945 -0.000001036 17 1 -0.000003364 -0.000003217 -0.000008511 18 1 0.000006923 0.000005338 -0.000002241 19 1 0.000001364 -0.000006440 0.000009409 20 1 0.000000576 0.000004862 -0.000007374 21 1 0.000000527 0.000001903 0.000001393 22 1 -0.000005322 -0.000001125 0.000002972 23 1 -0.000004885 -0.000000340 -0.000009711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122189 RMS 0.000032874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047607 RMS 0.000013661 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 4 5 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04729 0.00114 0.00419 0.00740 0.00903 Eigenvalues --- 0.01106 0.01232 0.01463 0.01851 0.01907 Eigenvalues --- 0.02434 0.02472 0.02917 0.03234 0.03383 Eigenvalues --- 0.03529 0.03553 0.03708 0.03762 0.03992 Eigenvalues --- 0.04055 0.04555 0.04950 0.04990 0.07133 Eigenvalues --- 0.07399 0.07755 0.07883 0.08051 0.08736 Eigenvalues --- 0.09434 0.11102 0.11105 0.11987 0.12505 Eigenvalues --- 0.13221 0.14998 0.16541 0.17440 0.24650 Eigenvalues --- 0.30650 0.31455 0.31750 0.32112 0.33336 Eigenvalues --- 0.33830 0.35202 0.35220 0.35565 0.36179 Eigenvalues --- 0.37020 0.38135 0.38477 0.38656 0.40446 Eigenvalues --- 0.41068 0.43475 0.50736 0.53249 0.61314 Eigenvalues --- 0.67948 1.17387 1.18488 Eigenvectors required to have negative eigenvalues: R7 R15 D71 D68 D73 1 -0.54831 -0.47506 -0.17512 -0.17328 0.15409 D85 D11 D14 D72 D86 1 0.14856 -0.14402 -0.13931 0.13751 0.13694 RFO step: Lambda0=3.515444889D-08 Lambda=-7.42810748D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169238 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63965 -0.00003 0.00000 -0.00029 -0.00029 2.63936 R2 2.63486 -0.00002 0.00000 0.00023 0.00023 2.63509 R3 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07772 R4 2.63501 -0.00005 0.00000 -0.00003 -0.00003 2.63498 R5 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R6 2.81525 0.00001 0.00000 0.00001 0.00001 2.81526 R7 4.10106 0.00003 0.00000 0.00064 0.00064 4.10170 R8 2.08294 0.00000 0.00000 0.00001 0.00001 2.08296 R9 2.87634 -0.00002 0.00000 -0.00006 -0.00006 2.87629 R10 2.12408 0.00000 0.00000 0.00002 0.00002 2.12409 R11 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R12 2.81525 -0.00002 0.00000 -0.00002 -0.00002 2.81523 R13 2.12409 0.00000 0.00000 -0.00003 -0.00003 2.12406 R14 2.12814 0.00000 0.00000 0.00002 0.00002 2.12816 R15 4.10251 0.00002 0.00000 -0.00167 -0.00167 4.10084 R16 2.08292 0.00000 0.00000 0.00003 0.00003 2.08296 R17 2.66392 -0.00001 0.00000 -0.00017 -0.00017 2.66375 R18 2.66387 -0.00003 0.00000 -0.00009 -0.00009 2.66378 R19 2.66451 0.00003 0.00000 0.00041 0.00041 2.66492 R20 2.81210 0.00001 0.00000 0.00029 0.00029 2.81238 R21 2.06471 0.00000 0.00000 -0.00005 -0.00005 2.06465 R22 2.81238 0.00000 0.00000 -0.00016 -0.00016 2.81222 R23 2.06472 -0.00001 0.00000 -0.00007 -0.00007 2.06464 R24 2.30647 -0.00002 0.00000 0.00001 0.00001 2.30648 R25 2.30646 0.00000 0.00000 0.00002 0.00002 2.30649 A1 2.06165 0.00000 0.00000 -0.00024 -0.00024 2.06141 A2 2.10118 0.00000 0.00000 0.00019 0.00019 2.10137 A3 2.10778 0.00000 0.00000 0.00006 0.00006 2.10783 A4 2.06157 0.00000 0.00000 -0.00003 -0.00003 2.06153 A5 2.10122 0.00000 0.00000 0.00009 0.00009 2.10132 A6 2.10778 0.00000 0.00000 -0.00001 -0.00001 2.10777 A7 2.08885 0.00001 0.00000 0.00050 0.00049 2.08934 A8 1.61890 -0.00002 0.00000 -0.00066 -0.00066 1.61824 A9 2.10281 0.00000 0.00000 -0.00007 -0.00007 2.10275 A10 1.74161 0.00003 0.00000 0.00022 0.00022 1.74183 A11 2.02219 -0.00001 0.00000 -0.00021 -0.00021 2.02198 A12 1.70276 -0.00001 0.00000 -0.00008 -0.00008 1.70268 A13 1.98133 -0.00001 0.00000 -0.00011 -0.00011 1.98122 A14 1.92410 0.00001 0.00000 0.00006 0.00006 1.92416 A15 1.87291 0.00001 0.00000 0.00028 0.00028 1.87319 A16 1.92034 0.00000 0.00000 -0.00011 -0.00011 1.92024 A17 1.90507 0.00000 0.00000 0.00015 0.00015 1.90523 A18 1.85513 -0.00001 0.00000 -0.00028 -0.00028 1.85485 A19 1.98136 0.00000 0.00000 -0.00018 -0.00018 1.98118 A20 1.92021 0.00001 0.00000 0.00019 0.00019 1.92040 A21 1.90519 0.00000 0.00000 -0.00012 -0.00012 1.90506 A22 1.92413 0.00000 0.00000 0.00010 0.00010 1.92423 A23 1.87306 0.00000 0.00000 -0.00024 -0.00024 1.87282 A24 1.85493 0.00000 0.00000 0.00027 0.00027 1.85519 A25 2.08916 0.00001 0.00000 -0.00032 -0.00032 2.08884 A26 1.61841 -0.00002 0.00000 0.00022 0.00022 1.61863 A27 2.10281 0.00001 0.00000 0.00004 0.00004 2.10285 A28 1.74123 0.00003 0.00000 0.00118 0.00118 1.74241 A29 2.02226 -0.00002 0.00000 -0.00021 -0.00021 2.02205 A30 1.70270 -0.00001 0.00000 -0.00015 -0.00015 1.70255 A31 1.88355 0.00000 0.00000 -0.00007 -0.00007 1.88348 A32 1.87505 -0.00001 0.00000 0.00036 0.00036 1.87541 A33 1.73875 -0.00001 0.00000 -0.00065 -0.00065 1.73810 A34 1.56348 0.00001 0.00000 0.00065 0.00065 1.56413 A35 1.86757 -0.00004 0.00000 -0.00053 -0.00053 1.86705 A36 2.19864 0.00002 0.00000 0.00026 0.00026 2.19891 A37 2.10157 0.00002 0.00000 0.00004 0.00004 2.10161 A38 1.87541 -0.00002 0.00000 -0.00060 -0.00060 1.87482 A39 1.73837 0.00001 0.00000 -0.00022 -0.00022 1.73815 A40 1.56442 0.00000 0.00000 -0.00002 -0.00002 1.56440 A41 1.86710 0.00001 0.00000 0.00024 0.00024 1.86734 A42 2.19840 0.00001 0.00000 0.00058 0.00058 2.19898 A43 2.10178 -0.00002 0.00000 -0.00043 -0.00043 2.10135 A44 1.90311 0.00002 0.00000 0.00034 0.00034 1.90344 A45 2.02635 -0.00001 0.00000 -0.00008 -0.00008 2.02628 A46 2.35372 -0.00001 0.00000 -0.00026 -0.00026 2.35346 A47 1.90329 0.00001 0.00000 0.00002 0.00002 1.90332 A48 2.02634 -0.00001 0.00000 -0.00006 -0.00006 2.02629 A49 2.35354 0.00000 0.00000 0.00003 0.00003 2.35358 D1 0.00034 -0.00001 0.00000 -0.00019 -0.00019 0.00015 D2 2.97324 0.00000 0.00000 0.00014 0.00014 2.97338 D3 -2.97277 -0.00001 0.00000 -0.00024 -0.00024 -2.97301 D4 0.00014 0.00000 0.00000 0.00008 0.00008 0.00022 D5 0.59898 0.00001 0.00000 0.00129 0.00129 0.60027 D6 -1.19636 -0.00002 0.00000 -0.00016 -0.00016 -1.19651 D7 -2.94899 0.00000 0.00000 -0.00012 -0.00012 -2.94911 D8 -2.71177 0.00001 0.00000 0.00136 0.00136 -2.71040 D9 1.77609 -0.00002 0.00000 -0.00009 -0.00009 1.77600 D10 0.02345 0.00000 0.00000 -0.00005 -0.00005 0.02341 D11 -0.59990 0.00001 0.00000 0.00050 0.00050 -0.59941 D12 1.19612 0.00003 0.00000 0.00045 0.00045 1.19657 D13 2.94912 0.00001 0.00000 -0.00005 -0.00005 2.94907 D14 2.71104 -0.00001 0.00000 0.00016 0.00016 2.71120 D15 -1.77612 0.00002 0.00000 0.00011 0.00011 -1.77601 D16 -0.02312 -0.00001 0.00000 -0.00039 -0.00039 -0.02351 D17 0.57434 0.00000 0.00000 -0.00199 -0.00199 0.57236 D18 2.73785 0.00000 0.00000 -0.00216 -0.00216 2.73569 D19 -1.53215 0.00000 0.00000 -0.00231 -0.00231 -1.53446 D20 -1.15156 0.00000 0.00000 -0.00147 -0.00147 -1.15303 D21 1.01195 0.00000 0.00000 -0.00165 -0.00165 1.01030 D22 3.02513 0.00000 0.00000 -0.00179 -0.00179 3.02334 D23 -2.95650 0.00000 0.00000 -0.00144 -0.00144 -2.95794 D24 -0.79299 0.00000 0.00000 -0.00162 -0.00162 -0.79461 D25 1.22019 0.00000 0.00000 -0.00176 -0.00176 1.21843 D26 -1.03560 0.00000 0.00000 -0.00153 -0.00153 -1.03712 D27 -2.97854 -0.00001 0.00000 -0.00152 -0.00152 -2.98005 D28 1.19575 0.00001 0.00000 -0.00105 -0.00105 1.19470 D29 1.07200 0.00001 0.00000 -0.00114 -0.00114 1.07086 D30 -0.87094 0.00000 0.00000 -0.00113 -0.00113 -0.87207 D31 -2.97984 0.00002 0.00000 -0.00066 -0.00066 -2.98050 D32 3.13146 0.00000 0.00000 -0.00132 -0.00132 3.13013 D33 1.18852 -0.00001 0.00000 -0.00132 -0.00132 1.18720 D34 -0.92038 0.00001 0.00000 -0.00085 -0.00085 -0.92123 D35 -0.00083 0.00000 0.00000 0.00295 0.00295 0.00212 D36 2.16467 0.00000 0.00000 0.00310 0.00310 2.16777 D37 -2.08940 0.00000 0.00000 0.00346 0.00346 -2.08594 D38 -2.16638 -0.00001 0.00000 0.00303 0.00303 -2.16335 D39 -0.00087 -0.00001 0.00000 0.00318 0.00318 0.00231 D40 2.02824 0.00000 0.00000 0.00354 0.00354 2.03178 D41 2.08744 0.00000 0.00000 0.00334 0.00334 2.09078 D42 -2.03024 0.00000 0.00000 0.00349 0.00349 -2.02675 D43 -0.00113 0.00001 0.00000 0.00385 0.00385 0.00272 D44 -0.57289 0.00001 0.00000 -0.00275 -0.00275 -0.57564 D45 1.15228 0.00000 0.00000 -0.00186 -0.00186 1.15042 D46 2.95696 0.00001 0.00000 -0.00146 -0.00146 2.95550 D47 -2.73627 0.00000 0.00000 -0.00295 -0.00295 -2.73922 D48 -1.01110 0.00000 0.00000 -0.00206 -0.00206 -1.01316 D49 0.79358 0.00000 0.00000 -0.00166 -0.00166 0.79192 D50 1.53387 0.00000 0.00000 -0.00319 -0.00319 1.53069 D51 -3.02414 -0.00001 0.00000 -0.00230 -0.00230 -3.02644 D52 -1.21946 0.00000 0.00000 -0.00190 -0.00190 -1.22136 D53 1.03639 0.00002 0.00000 -0.00101 -0.00101 1.03538 D54 2.97988 -0.00003 0.00000 -0.00174 -0.00174 2.97815 D55 -1.19477 -0.00001 0.00000 -0.00163 -0.00163 -1.19640 D56 -1.07136 0.00001 0.00000 -0.00092 -0.00092 -1.07227 D57 0.87214 -0.00003 0.00000 -0.00164 -0.00164 0.87049 D58 2.98067 -0.00001 0.00000 -0.00154 -0.00154 2.97913 D59 -3.13077 0.00002 0.00000 -0.00095 -0.00095 -3.13172 D60 -1.18728 -0.00002 0.00000 -0.00167 -0.00167 -1.18895 D61 0.92126 0.00000 0.00000 -0.00157 -0.00157 0.91969 D62 -0.01651 0.00002 0.00000 0.00078 0.00078 -0.01573 D63 3.12289 0.00000 0.00000 0.00051 0.00051 3.12340 D64 0.01595 0.00000 0.00000 0.00037 0.00037 0.01632 D65 -3.12319 -0.00002 0.00000 0.00010 0.00010 -3.12309 D66 -0.00042 -0.00001 0.00000 0.00143 0.00143 0.00102 D67 1.85291 -0.00001 0.00000 0.00104 0.00104 1.85395 D68 -1.79284 0.00000 0.00000 0.00166 0.00166 -1.79118 D69 -1.85422 0.00001 0.00000 0.00224 0.00224 -1.85198 D70 -0.00089 0.00002 0.00000 0.00184 0.00184 0.00095 D71 2.63654 0.00002 0.00000 0.00247 0.00247 2.63901 D72 1.79059 0.00000 0.00000 0.00271 0.00271 1.79331 D73 -2.63926 0.00001 0.00000 0.00232 0.00232 -2.63694 D74 -0.00183 0.00001 0.00000 0.00294 0.00294 0.00111 D75 -1.93863 0.00000 0.00000 -0.00166 -0.00166 -1.94029 D76 1.20574 0.00001 0.00000 -0.00131 -0.00131 1.20443 D77 0.01074 -0.00002 0.00000 -0.00168 -0.00168 0.00905 D78 -3.12807 -0.00001 0.00000 -0.00134 -0.00134 -3.12941 D79 2.68271 -0.00001 0.00000 -0.00204 -0.00204 2.68068 D80 -0.45610 0.00000 0.00000 -0.00169 -0.00169 -0.45779 D81 1.94024 -0.00003 0.00000 -0.00209 -0.00209 1.93814 D82 -1.20445 -0.00001 0.00000 -0.00175 -0.00175 -1.20621 D83 -0.00924 -0.00001 0.00000 -0.00143 -0.00143 -0.01066 D84 3.12926 0.00001 0.00000 -0.00109 -0.00109 3.12817 D85 -2.68019 -0.00003 0.00000 -0.00235 -0.00235 -2.68254 D86 0.45831 -0.00001 0.00000 -0.00201 -0.00201 0.45630 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008121 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-3.538145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444936 -0.073440 0.038311 2 6 0 -0.416653 -1.469150 0.082310 3 6 0 -0.840378 -2.170891 -1.045650 4 6 0 -1.944921 -1.624951 -1.883122 5 6 0 -1.976841 -0.103935 -1.929805 6 6 0 -0.895489 0.538033 -1.131104 7 8 0 0.158156 -0.901139 -4.381819 8 6 0 0.837692 -0.113102 -2.263058 9 6 0 0.867323 -1.522284 -2.217932 10 6 0 0.397060 0.268575 -3.632384 11 8 0 0.211465 1.325768 -4.213425 12 6 0 0.446315 -2.009292 -3.559649 13 8 0 0.307663 -3.108407 -4.071936 14 1 0 1.465431 0.561380 -1.675928 15 1 0 1.521328 -2.130935 -1.589032 16 1 0 -1.884634 -2.040783 -2.925655 17 1 0 -2.913069 -2.001825 -1.448511 18 1 0 -1.935139 0.249486 -2.995985 19 1 0 -2.959406 0.257896 -1.515178 20 1 0 -0.667612 -3.256531 -1.126266 21 1 0 0.075365 -1.989593 0.916538 22 1 0 0.024710 0.518022 0.837352 23 1 0 -0.766846 1.622529 -1.280369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396690 0.000000 3 C 2.393877 1.394373 0.000000 4 C 2.889471 2.494553 1.489774 0.000000 5 C 2.494222 2.889049 2.519044 1.522066 0.000000 6 C 1.394427 2.393834 2.710832 2.518995 1.489755 7 O 4.537219 4.536683 3.706665 3.345194 3.347554 8 C 2.634959 2.985465 2.921044 3.189510 2.834208 9 C 2.985265 2.634868 2.170525 2.833964 3.191238 10 C 3.781525 4.181001 3.764763 3.482848 2.944986 11 O 4.523926 5.163278 4.834025 4.334403 3.470973 12 C 4.181766 3.781578 2.828760 2.945585 3.486898 13 O 5.164452 4.524330 3.369769 3.473570 4.339877 14 H 2.644072 3.279740 3.630332 4.056288 3.515157 15 H 3.278373 2.643316 2.423740 3.515308 4.057344 16 H 3.837741 3.395524 2.154487 1.124022 2.179816 17 H 3.467129 2.976448 2.118237 1.126158 2.170288 18 H 3.395870 3.838672 3.295532 2.179924 1.124003 19 H 2.974167 3.464137 3.257260 2.170178 1.126176 20 H 3.396748 2.172180 1.102253 2.205993 3.506938 21 H 2.171092 1.099490 2.172933 3.471687 3.983582 22 H 1.099482 2.171115 3.394750 3.984062 3.471339 23 H 2.172292 3.396765 3.801386 3.506750 2.206022 6 7 8 9 10 6 C 0.000000 7 O 3.707902 0.000000 8 C 2.170073 2.360491 0.000000 9 C 2.921234 2.360328 1.410215 0.000000 10 C 2.828373 1.409595 1.488250 2.330022 0.000000 11 O 3.368468 2.233901 2.503286 3.538862 1.220537 12 C 3.766581 1.409610 2.330206 1.488164 2.279560 13 O 4.836590 2.233923 3.539043 2.503266 3.406642 14 H 2.423081 3.342121 1.092568 2.234537 2.248304 15 H 3.629614 3.342199 2.234574 1.092563 3.346179 16 H 3.293799 2.755393 3.400889 2.888422 3.322458 17 H 3.259180 4.387280 4.277729 3.887587 4.569570 18 H 2.154510 2.761586 2.890890 3.405632 2.417544 19 H 2.117957 4.390921 3.887791 4.278640 3.968442 20 H 3.801404 4.102243 3.665977 2.560346 4.454271 21 H 3.394744 5.409637 3.769906 3.266569 5.088762 22 H 2.173013 5.410321 3.266772 3.769297 4.492149 23 H 1.102252 4.104086 2.559812 3.665976 2.952938 11 12 13 14 15 11 O 0.000000 12 C 3.406640 0.000000 13 O 4.437475 1.220540 0.000000 14 H 2.931827 3.345946 4.533059 0.000000 15 H 4.533429 2.248062 2.931424 2.694298 0.000000 16 H 4.169610 2.415835 2.694429 4.422217 3.659954 17 H 5.336697 3.967672 4.298837 5.078681 4.438502 18 H 2.692295 3.330332 4.178909 3.661107 4.426408 19 H 4.298291 4.573722 5.342541 4.438144 5.078282 20 H 5.594711 2.952591 3.106458 4.407772 2.504512 21 H 6.109555 4.491575 5.117673 3.893665 2.896320 22 H 5.118367 5.089075 6.110005 2.897263 3.891552 23 H 3.106120 4.456119 5.597247 2.503111 4.406757 16 17 18 19 20 16 H 0.000000 17 H 1.800320 0.000000 18 H 2.291905 2.901624 0.000000 19 H 2.903188 2.261178 1.800550 0.000000 20 H 2.489375 2.592337 4.170687 4.213641 0.000000 21 H 4.313544 3.811081 4.935933 4.491579 2.515987 22 H 4.934905 4.495035 4.313651 3.808807 4.310725 23 H 4.168485 4.215505 2.488673 2.593198 4.882502 21 22 23 21 H 0.000000 22 H 2.509376 0.000000 23 H 4.310818 2.516195 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 2.307390 0.694718 -0.664828 2 6 0 2.305525 -0.701969 -0.662534 3 6 0 1.368707 -1.356542 0.136329 4 6 0 0.964251 -0.759553 1.439956 5 6 0 0.967843 0.762508 1.438066 6 6 0 1.372346 1.354284 0.132100 7 8 0 -2.077263 0.002026 0.273974 8 6 0 -0.291297 0.704363 -1.100422 9 6 0 -0.292879 -0.705851 -1.099354 10 6 0 -1.423478 1.140760 -0.238672 11 8 0 -1.882676 2.220442 0.097684 12 6 0 -1.426688 -1.138797 -0.238154 13 8 0 -1.889125 -2.217028 0.098428 14 1 0 0.067096 1.345359 -1.909362 15 1 0 0.064953 -1.348936 -1.906876 16 1 0 -0.047735 -1.141620 1.745464 17 1 0 1.689468 -1.129940 2.217841 18 1 0 -0.041540 1.150276 1.744930 19 1 0 1.696973 1.131221 2.213110 20 1 0 1.208494 -2.442335 0.034611 21 1 0 2.913230 -1.260296 -1.389063 22 1 0 2.916400 1.249075 -1.393290 23 1 0 1.214858 2.440156 0.027034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200643 0.8808614 0.6754453 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 470.5604541664 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) = -0.504196561865E-01 A.U. after 12 cycles Convg = 0.5114D-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 0.000007734 0.000032163 0.000003504 2 6 -0.000017823 -0.000021850 0.000040420 3 6 0.000021630 -0.000034503 -0.000061003 4 6 0.000009662 -0.000007541 -0.000005385 5 6 -0.000001524 -0.000007599 0.000008609 6 6 0.000020737 0.000025595 -0.000005100 7 8 -0.000008299 0.000008107 0.000002849 8 6 -0.000097180 -0.000086600 -0.000041430 9 6 -0.000014716 0.000042214 0.000020825 10 6 0.000062805 0.000042566 0.000008814 11 8 -0.000009031 0.000013994 -0.000003427 12 6 -0.000035086 -0.000016214 0.000019521 13 8 0.000004468 0.000000082 0.000005616 14 1 0.000010614 -0.000006342 -0.000002248 15 1 0.000018343 0.000016930 0.000007883 16 1 0.000006795 -0.000008955 -0.000002477 17 1 0.000005396 0.000006523 0.000017388 18 1 0.000011321 -0.000004940 -0.000001806 19 1 -0.000004283 0.000008190 -0.000016311 20 1 0.000003929 -0.000002153 -0.000000300 21 1 0.000000987 -0.000002264 -0.000001257 22 1 0.000002291 0.000001892 -0.000000782 23 1 0.000001230 0.000000705 0.000006097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097180 RMS 0.000024541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046155 RMS 0.000011929 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 4 5 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04761 0.00154 0.00435 0.00742 0.00936 Eigenvalues --- 0.01113 0.01238 0.01463 0.01851 0.01918 Eigenvalues --- 0.02442 0.02480 0.02932 0.03238 0.03381 Eigenvalues --- 0.03532 0.03553 0.03708 0.03761 0.04001 Eigenvalues --- 0.04076 0.04560 0.04954 0.05012 0.07136 Eigenvalues --- 0.07410 0.07752 0.07867 0.08027 0.08769 Eigenvalues --- 0.09404 0.11102 0.11108 0.11987 0.12434 Eigenvalues --- 0.13208 0.15012 0.16549 0.17449 0.24702 Eigenvalues --- 0.30647 0.31455 0.31749 0.32114 0.33336 Eigenvalues --- 0.33845 0.35202 0.35220 0.35565 0.36179 Eigenvalues --- 0.37025 0.38144 0.38484 0.38659 0.40449 Eigenvalues --- 0.41066 0.43475 0.50739 0.53255 0.61323 Eigenvalues --- 0.67953 1.17388 1.18489 Eigenvectors required to have negative eigenvalues: R7 R15 D68 D71 D73 1 0.54787 0.47803 0.17097 0.16973 -0.15701 D85 D11 D72 D14 D86 1 -0.14300 0.14278 -0.14083 0.13809 -0.13354 RFO step: Lambda0=1.835501516D-08 Lambda=-4.04104784D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110874 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63936 0.00004 0.00000 0.00011 0.00011 2.63948 R2 2.63509 0.00001 0.00000 -0.00009 -0.00009 2.63499 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.63498 0.00003 0.00000 0.00002 0.00002 2.63501 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.81526 -0.00002 0.00000 -0.00001 -0.00001 2.81526 R7 4.10170 -0.00004 0.00000 -0.00040 -0.00040 4.10130 R8 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R9 2.87629 0.00002 0.00000 0.00002 0.00002 2.87631 R10 2.12409 0.00001 0.00000 -0.00001 -0.00001 2.12408 R11 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R12 2.81523 0.00001 0.00000 0.00001 0.00001 2.81524 R13 2.12406 0.00000 0.00000 0.00003 0.00003 2.12408 R14 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R15 4.10084 -0.00002 0.00000 0.00074 0.00074 4.10159 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 2.66375 0.00001 0.00000 0.00007 0.00007 2.66382 R18 2.66378 0.00002 0.00000 0.00003 0.00003 2.66380 R19 2.66492 -0.00005 0.00000 -0.00016 -0.00016 2.66476 R20 2.81238 -0.00002 0.00000 -0.00011 -0.00011 2.81227 R21 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R22 2.81222 -0.00001 0.00000 0.00006 0.00006 2.81229 R23 2.06464 0.00001 0.00000 0.00003 0.00003 2.06468 R24 2.30648 0.00002 0.00000 0.00000 0.00000 2.30648 R25 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 2.06141 0.00000 0.00000 0.00012 0.00012 2.06153 A2 2.10137 0.00000 0.00000 -0.00008 -0.00008 2.10129 A3 2.10783 0.00000 0.00000 -0.00005 -0.00005 2.10779 A4 2.06153 -0.00001 0.00000 -0.00003 -0.00003 2.06150 A5 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10130 A6 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A7 2.08934 0.00000 0.00000 -0.00031 -0.00031 2.08903 A8 1.61824 0.00002 0.00000 0.00030 0.00030 1.61854 A9 2.10275 0.00000 0.00000 0.00007 0.00007 2.10281 A10 1.74183 -0.00003 0.00000 0.00009 0.00009 1.74193 A11 2.02198 0.00001 0.00000 0.00010 0.00010 2.02208 A12 1.70268 0.00001 0.00000 -0.00004 -0.00004 1.70264 A13 1.98122 0.00001 0.00000 0.00004 0.00004 1.98126 A14 1.92416 -0.00001 0.00000 0.00001 0.00001 1.92417 A15 1.87319 0.00000 0.00000 -0.00021 -0.00020 1.87299 A16 1.92024 0.00000 0.00000 0.00007 0.00007 1.92030 A17 1.90523 0.00000 0.00000 -0.00009 -0.00008 1.90514 A18 1.85485 0.00001 0.00000 0.00018 0.00018 1.85503 A19 1.98118 0.00000 0.00000 0.00007 0.00007 1.98124 A20 1.92040 0.00000 0.00000 -0.00009 -0.00009 1.92031 A21 1.90506 0.00000 0.00000 0.00008 0.00008 1.90514 A22 1.92423 0.00000 0.00000 -0.00007 -0.00007 1.92416 A23 1.87282 0.00000 0.00000 0.00019 0.00019 1.87301 A24 1.85519 0.00000 0.00000 -0.00017 -0.00017 1.85502 A25 2.08884 0.00000 0.00000 0.00024 0.00024 2.08909 A26 1.61863 0.00002 0.00000 -0.00012 -0.00012 1.61851 A27 2.10285 -0.00001 0.00000 -0.00005 -0.00005 2.10280 A28 1.74241 -0.00003 0.00000 -0.00060 -0.00060 1.74181 A29 2.02205 0.00001 0.00000 0.00005 0.00005 2.02210 A30 1.70255 0.00001 0.00000 0.00010 0.00010 1.70264 A31 1.88348 0.00000 0.00000 0.00003 0.00003 1.88351 A32 1.87541 0.00000 0.00000 -0.00028 -0.00028 1.87513 A33 1.73810 -0.00001 0.00000 0.00015 0.00016 1.73825 A34 1.56413 0.00001 0.00000 -0.00007 -0.00007 1.56407 A35 1.86705 0.00003 0.00000 0.00019 0.00019 1.86724 A36 2.19891 -0.00002 0.00000 -0.00008 -0.00008 2.19883 A37 2.10161 -0.00002 0.00000 -0.00001 -0.00001 2.10159 A38 1.87482 0.00002 0.00000 0.00037 0.00037 1.87519 A39 1.73815 -0.00002 0.00000 0.00009 0.00009 1.73824 A40 1.56440 0.00000 0.00000 -0.00010 -0.00010 1.56429 A41 1.86734 0.00000 0.00000 -0.00008 -0.00008 1.86726 A42 2.19898 -0.00001 0.00000 -0.00021 -0.00021 2.19876 A43 2.10135 0.00001 0.00000 0.00013 0.00013 2.10148 A44 1.90344 -0.00002 0.00000 -0.00012 -0.00013 1.90332 A45 2.02628 0.00001 0.00000 0.00003 0.00003 2.02630 A46 2.35346 0.00001 0.00000 0.00010 0.00010 2.35356 A47 1.90332 -0.00001 0.00000 -0.00002 -0.00002 1.90330 A48 2.02629 0.00001 0.00000 0.00003 0.00003 2.02632 A49 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35356 D1 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 D2 2.97338 -0.00001 0.00000 -0.00025 -0.00025 2.97313 D3 -2.97301 0.00001 0.00000 -0.00011 -0.00011 -2.97312 D4 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D5 0.60027 -0.00001 0.00000 -0.00061 -0.00061 0.59966 D6 -1.19651 0.00002 0.00000 0.00012 0.00012 -1.19639 D7 -2.94911 0.00000 0.00000 0.00009 0.00009 -2.94902 D8 -2.71040 -0.00001 0.00000 -0.00064 -0.00064 -2.71105 D9 1.77600 0.00002 0.00000 0.00009 0.00009 1.77608 D10 0.02341 0.00000 0.00000 0.00005 0.00005 0.02346 D11 -0.59941 0.00000 0.00000 -0.00034 -0.00034 -0.59975 D12 1.19657 -0.00003 0.00000 -0.00011 -0.00011 1.19646 D13 2.94907 -0.00001 0.00000 0.00003 0.00003 2.94910 D14 2.71120 0.00001 0.00000 -0.00022 -0.00022 2.71097 D15 -1.77601 -0.00002 0.00000 0.00001 0.00001 -1.77600 D16 -0.02351 0.00000 0.00000 0.00015 0.00015 -0.02336 D17 0.57236 0.00000 0.00000 0.00164 0.00164 0.57400 D18 2.73569 0.00000 0.00000 0.00177 0.00177 2.73745 D19 -1.53446 0.00000 0.00000 0.00187 0.00187 -1.53259 D20 -1.15303 0.00000 0.00000 0.00132 0.00132 -1.15171 D21 1.01030 0.00000 0.00000 0.00144 0.00144 1.01174 D22 3.02334 0.00000 0.00000 0.00154 0.00154 3.02488 D23 -2.95794 0.00000 0.00000 0.00129 0.00129 -2.95665 D24 -0.79461 0.00000 0.00000 0.00141 0.00141 -0.79320 D25 1.21843 0.00000 0.00000 0.00151 0.00151 1.21994 D26 -1.03712 0.00000 0.00000 0.00092 0.00092 -1.03620 D27 -2.98005 0.00001 0.00000 0.00086 0.00086 -2.97919 D28 1.19470 -0.00001 0.00000 0.00074 0.00074 1.19544 D29 1.07086 0.00000 0.00000 0.00069 0.00069 1.07155 D30 -0.87207 0.00000 0.00000 0.00063 0.00063 -0.87144 D31 -2.98050 -0.00001 0.00000 0.00051 0.00051 -2.97999 D32 3.13013 0.00000 0.00000 0.00081 0.00081 3.13094 D33 1.18720 0.00001 0.00000 0.00075 0.00075 1.18795 D34 -0.92123 -0.00001 0.00000 0.00062 0.00062 -0.92061 D35 0.00212 0.00000 0.00000 -0.00228 -0.00228 -0.00016 D36 2.16777 -0.00001 0.00000 -0.00239 -0.00239 2.16538 D37 -2.08594 -0.00001 0.00000 -0.00261 -0.00261 -2.08855 D38 -2.16335 0.00001 0.00000 -0.00237 -0.00237 -2.16571 D39 0.00231 0.00000 0.00000 -0.00249 -0.00249 -0.00018 D40 2.03178 0.00000 0.00000 -0.00270 -0.00270 2.02908 D41 2.09078 0.00000 0.00000 -0.00257 -0.00257 2.08821 D42 -2.02675 -0.00001 0.00000 -0.00269 -0.00269 -2.02944 D43 0.00272 -0.00001 0.00000 -0.00290 -0.00290 -0.00018 D44 -0.57564 0.00000 0.00000 0.00190 0.00190 -0.57375 D45 1.15042 0.00000 0.00000 0.00146 0.00146 1.15187 D46 2.95550 0.00000 0.00000 0.00126 0.00126 2.95675 D47 -2.73922 0.00001 0.00000 0.00203 0.00203 -2.73720 D48 -1.01316 0.00001 0.00000 0.00159 0.00159 -1.01157 D49 0.79192 0.00000 0.00000 0.00139 0.00139 0.79331 D50 1.53069 0.00001 0.00000 0.00216 0.00216 1.53285 D51 -3.02644 0.00001 0.00000 0.00172 0.00172 -3.02472 D52 -1.22136 0.00000 0.00000 0.00152 0.00152 -1.21984 D53 1.03538 -0.00001 0.00000 0.00074 0.00074 1.03612 D54 2.97815 0.00002 0.00000 0.00093 0.00093 2.97907 D55 -1.19640 0.00000 0.00000 0.00091 0.00091 -1.19549 D56 -1.07227 -0.00001 0.00000 0.00061 0.00061 -1.07167 D57 0.87049 0.00002 0.00000 0.00080 0.00080 0.87129 D58 2.97913 0.00001 0.00000 0.00078 0.00078 2.97992 D59 -3.13172 -0.00001 0.00000 0.00068 0.00068 -3.13104 D60 -1.18895 0.00002 0.00000 0.00087 0.00087 -1.18808 D61 0.91969 0.00000 0.00000 0.00086 0.00086 0.92055 D62 -0.01573 -0.00001 0.00000 -0.00035 -0.00035 -0.01608 D63 3.12340 0.00000 0.00000 -0.00023 -0.00023 3.12317 D64 0.01632 0.00000 0.00000 -0.00021 -0.00021 0.01611 D65 -3.12309 0.00001 0.00000 -0.00011 -0.00011 -3.12320 D66 0.00102 0.00001 0.00000 -0.00097 -0.00097 0.00004 D67 1.85395 -0.00001 0.00000 -0.00075 -0.00075 1.85320 D68 -1.79118 0.00000 0.00000 -0.00103 -0.00103 -1.79221 D69 -1.85198 0.00000 0.00000 -0.00111 -0.00111 -1.85310 D70 0.00095 -0.00002 0.00000 -0.00090 -0.00090 0.00006 D71 2.63901 -0.00001 0.00000 -0.00118 -0.00118 2.63783 D72 1.79331 0.00001 0.00000 -0.00133 -0.00133 1.79198 D73 -2.63694 -0.00001 0.00000 -0.00111 -0.00111 -2.63805 D74 0.00111 0.00000 0.00000 -0.00139 -0.00139 -0.00028 D75 -1.94029 0.00001 0.00000 0.00098 0.00098 -1.93930 D76 1.20443 -0.00001 0.00000 0.00083 0.00083 1.20526 D77 0.00905 0.00002 0.00000 0.00080 0.00080 0.00985 D78 -3.12941 0.00000 0.00000 0.00064 0.00064 -3.12877 D79 2.68068 0.00001 0.00000 0.00097 0.00097 2.68165 D80 -0.45779 -0.00001 0.00000 0.00081 0.00081 -0.45697 D81 1.93814 0.00002 0.00000 0.00113 0.00113 1.93927 D82 -1.20621 0.00001 0.00000 0.00100 0.00100 -1.20521 D83 -0.01066 0.00001 0.00000 0.00071 0.00071 -0.00995 D84 3.12817 0.00000 0.00000 0.00059 0.00059 3.12876 D85 -2.68254 0.00001 0.00000 0.00109 0.00109 -2.68145 D86 0.45630 0.00000 0.00000 0.00096 0.00096 0.45726 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005095 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-1.928730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445300 -0.073379 0.038323 2 6 0 -0.416434 -1.469132 0.082501 3 6 0 -0.839942 -2.171164 -1.045373 4 6 0 -1.945078 -1.625612 -1.882309 5 6 0 -1.976460 -0.104622 -1.930535 6 6 0 -0.895968 0.537886 -1.131097 7 8 0 0.158063 -0.899880 -4.381962 8 6 0 0.837833 -0.113067 -2.262959 9 6 0 0.866923 -1.522187 -2.218279 10 6 0 0.398066 0.269481 -3.632255 11 8 0 0.213709 1.326986 -4.213118 12 6 0 0.445172 -2.008513 -3.560049 13 8 0 0.305380 -3.107388 -4.072532 14 1 0 1.465437 0.560934 -1.675116 15 1 0 1.521210 -2.131108 -1.589905 16 1 0 -1.886073 -2.042614 -2.924440 17 1 0 -2.912857 -2.001565 -1.446057 18 1 0 -1.933141 0.247643 -2.997047 19 1 0 -2.959553 0.257992 -1.517874 20 1 0 -0.666800 -3.256744 -1.125943 21 1 0 0.075942 -1.989243 0.916720 22 1 0 0.024083 0.518310 0.837358 23 1 0 -0.767625 1.622414 -1.280354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396750 0.000000 3 C 2.393918 1.394385 0.000000 4 C 2.889220 2.494337 1.489769 0.000000 5 C 2.494359 2.889270 2.519083 1.522078 0.000000 6 C 1.394378 2.393929 2.710985 2.519063 1.489758 7 O 4.537187 4.537127 3.707425 3.346364 3.346358 8 C 2.635129 2.985512 2.921166 3.190186 2.833871 9 C 2.985503 2.635035 2.170315 2.833888 3.190159 10 C 3.781794 4.181579 3.765816 3.484827 2.945196 11 O 4.524386 5.164078 4.835477 4.337150 3.472251 12 C 4.181622 3.781728 2.828704 2.945288 3.484884 13 O 5.164093 4.524290 3.369268 3.472362 4.337228 14 H 2.643698 3.278997 3.629835 4.056541 3.514947 15 H 3.279106 2.643789 2.423460 3.515136 4.056645 16 H 3.838187 3.395646 2.154485 1.124015 2.179870 17 H 3.465562 2.975248 2.118085 1.126167 2.170242 18 H 3.395614 3.838141 3.294653 2.179878 1.124017 19 H 2.975404 3.465777 3.258344 2.170239 1.126166 20 H 3.396820 2.172228 1.102249 2.206054 3.506914 21 H 2.171131 1.099487 2.172959 3.471500 3.983844 22 H 1.099488 2.171127 3.394774 3.983791 3.471519 23 H 2.172215 3.396817 3.801536 3.506910 2.206053 6 7 8 9 10 6 C 0.000000 7 O 3.707597 0.000000 8 C 2.170466 2.360368 0.000000 9 C 2.921242 2.360355 1.410128 0.000000 10 C 2.828844 1.409634 1.488190 2.330071 0.000000 11 O 3.369410 2.233951 2.503279 3.538907 1.220535 12 C 3.765981 1.409624 2.330095 1.488198 2.279625 13 O 4.835628 2.233952 3.538929 2.503287 3.406711 14 H 2.423370 3.342188 1.092576 2.234421 2.248248 15 H 3.629984 3.342106 2.234389 1.092579 3.345964 16 H 3.294749 2.758387 3.402995 2.889376 3.326271 17 H 3.258197 4.389054 4.278017 3.887527 4.571578 18 H 2.154469 2.758248 2.889169 3.402813 2.416297 19 H 2.118094 4.388985 3.887542 4.278028 3.967915 20 H 3.801547 4.103275 3.665983 2.560116 4.455312 21 H 3.394782 5.410128 3.769731 3.266804 5.089084 22 H 2.172945 5.410223 3.266924 3.769738 4.492128 23 H 1.102248 4.103515 2.560255 3.666056 2.953084 11 12 13 14 15 11 O 0.000000 12 C 3.406704 0.000000 13 O 4.437549 1.220536 0.000000 14 H 2.931743 3.346038 4.533202 0.000000 15 H 4.533125 2.248189 2.931690 2.693967 0.000000 16 H 4.174204 2.416581 2.693385 4.424013 3.660381 17 H 5.339597 3.968043 4.298635 5.078220 4.438290 18 H 2.693098 3.326197 4.174192 3.660052 4.423917 19 H 4.298451 4.571616 5.339648 4.438134 5.078408 20 H 5.596117 2.952869 3.106417 4.407118 2.503938 21 H 6.109959 4.492010 5.118156 3.892520 2.896911 22 H 5.118323 5.089139 6.109978 2.896867 3.892610 23 H 3.106671 4.455505 5.596305 2.503826 4.407212 16 17 18 19 20 16 H 0.000000 17 H 1.800441 0.000000 18 H 2.291891 2.902473 0.000000 19 H 2.902340 2.261180 1.800439 0.000000 20 H 2.489041 2.592820 4.169577 4.214700 0.000000 21 H 4.313567 3.809959 4.935346 4.493501 2.516087 22 H 4.935398 4.493258 4.313542 3.810114 4.310789 23 H 4.169697 4.214581 2.489067 2.592800 4.882642 21 22 23 21 H 0.000000 22 H 2.509345 0.000000 23 H 4.310778 2.516058 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 2.306676 0.698240 -0.663607 2 6 0 2.306561 -0.698510 -0.663571 3 6 0 1.370548 -1.355517 0.134257 4 6 0 0.965977 -0.760978 1.438963 5 6 0 0.965997 0.761100 1.438882 6 6 0 1.370791 1.355467 0.134179 7 8 0 -2.077337 0.000053 0.273962 8 6 0 -0.292093 0.705052 -1.099797 9 6 0 -0.292116 -0.705076 -1.099738 10 6 0 -1.425104 1.139840 -0.238429 11 8 0 -1.885930 2.218819 0.097951 12 6 0 -1.425191 -1.139785 -0.238400 13 8 0 -1.886063 -2.218731 0.098022 14 1 0 0.066221 1.346959 -1.908061 15 1 0 0.065970 -1.347009 -1.908086 16 1 0 -0.044752 -1.145849 1.745086 17 1 0 1.693077 -1.130499 2.215513 18 1 0 -0.044773 1.146042 1.744787 19 1 0 1.692970 1.130680 2.215523 20 1 0 1.211640 -2.441342 0.030878 21 1 0 2.914883 -1.254880 -1.391079 22 1 0 2.915095 1.254465 -1.391145 23 1 0 1.212034 2.441300 0.030669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200839 0.8808182 0.6753928 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 470.5570826937 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) = -0.504198460696E-01 A.U. after 12 cycles Convg = 0.2743D-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 -0.000000260 0.000006191 0.000001499 2 6 0.000000876 -0.000003611 0.000000326 3 6 -0.000000996 -0.000001648 -0.000004294 4 6 0.000002733 -0.000002684 -0.000001689 5 6 -0.000000433 -0.000000535 0.000000444 6 6 0.000004236 0.000000333 -0.000004346 7 8 -0.000001788 0.000002596 0.000002115 8 6 -0.000017277 -0.000014274 0.000002393 9 6 0.000004724 0.000009488 -0.000001937 10 6 0.000005671 0.000006045 0.000002990 11 8 -0.000001903 0.000001471 0.000000046 12 6 -0.000009364 -0.000002543 0.000005083 13 8 0.000001241 0.000000902 0.000001101 14 1 0.000005638 -0.000002990 -0.000005492 15 1 -0.000000884 0.000000846 0.000004371 16 1 0.000005395 -0.000000575 -0.000001725 17 1 -0.000000122 0.000000181 0.000000141 18 1 0.000001268 0.000000418 -0.000000872 19 1 0.000000119 0.000000175 0.000000601 20 1 0.000000979 0.000000224 -0.000000190 21 1 0.000000031 -0.000000468 -0.000000026 22 1 0.000000099 0.000000380 0.000000101 23 1 0.000000020 0.000000077 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017277 RMS 0.000004004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011355 RMS 0.000002677 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 4 5 8 9 10 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04837 0.00174 0.00398 0.00744 0.00921 Eigenvalues --- 0.01114 0.01232 0.01465 0.01851 0.01918 Eigenvalues --- 0.02452 0.02487 0.02923 0.03236 0.03386 Eigenvalues --- 0.03535 0.03554 0.03705 0.03791 0.04011 Eigenvalues --- 0.04141 0.04572 0.04957 0.05044 0.07139 Eigenvalues --- 0.07424 0.07748 0.07849 0.08011 0.08794 Eigenvalues --- 0.09367 0.11102 0.11108 0.11955 0.12328 Eigenvalues --- 0.13196 0.15030 0.16553 0.17457 0.24732 Eigenvalues --- 0.30642 0.31455 0.31747 0.32115 0.33336 Eigenvalues --- 0.33857 0.35202 0.35220 0.35565 0.36180 Eigenvalues --- 0.37030 0.38150 0.38486 0.38660 0.40450 Eigenvalues --- 0.41064 0.43467 0.50739 0.53257 0.61328 Eigenvalues --- 0.67955 1.17388 1.18489 Eigenvectors required to have negative eigenvalues: R7 R15 D68 D71 D73 1 -0.54992 -0.48134 -0.16908 -0.16321 0.15900 D72 D11 D14 D85 D8 1 0.14488 -0.14233 -0.13762 0.13627 0.13084 RFO step: Lambda0=7.575470702D-10 Lambda=-1.06384183D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009426 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00001 0.00000 0.00003 0.00003 2.63950 R2 2.63499 0.00000 0.00000 -0.00001 -0.00001 2.63498 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63501 0.00000 0.00000 -0.00001 -0.00001 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81525 R7 4.10130 -0.00001 0.00000 0.00011 0.00011 4.10141 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R10 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R13 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 4.10159 -0.00001 0.00000 -0.00006 -0.00006 4.10153 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 2.66382 0.00000 0.00000 0.00000 0.00000 2.66383 R18 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R19 2.66476 -0.00001 0.00000 -0.00004 -0.00004 2.66471 R20 2.81227 0.00000 0.00000 -0.00001 -0.00001 2.81227 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81229 0.00000 0.00000 -0.00001 -0.00001 2.81228 R23 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 A2 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A3 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A4 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A5 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A6 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A7 2.08903 0.00000 0.00000 0.00004 0.00004 2.08907 A8 1.61854 0.00000 0.00000 -0.00003 -0.00003 1.61850 A9 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A10 1.74193 -0.00001 0.00000 -0.00008 -0.00008 1.74185 A11 2.02208 0.00000 0.00000 0.00000 0.00000 2.02209 A12 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A13 1.98126 0.00000 0.00000 0.00001 0.00001 1.98126 A14 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92415 A15 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A16 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A17 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A18 1.85503 0.00000 0.00000 0.00001 0.00001 1.85503 A19 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A20 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A21 1.90514 0.00000 0.00000 0.00001 0.00001 1.90514 A22 1.92416 0.00000 0.00000 0.00000 0.00000 1.92415 A23 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A24 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A25 2.08909 0.00000 0.00000 -0.00001 -0.00001 2.08908 A26 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A27 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A28 1.74181 -0.00001 0.00000 -0.00001 -0.00001 1.74179 A29 2.02210 0.00000 0.00000 0.00000 0.00000 2.02210 A30 1.70264 0.00000 0.00000 0.00000 0.00000 1.70265 A31 1.88351 0.00000 0.00000 0.00001 0.00001 1.88351 A32 1.87513 0.00000 0.00000 0.00004 0.00004 1.87517 A33 1.73825 -0.00001 0.00000 -0.00004 -0.00004 1.73821 A34 1.56407 0.00000 0.00000 0.00008 0.00008 1.56414 A35 1.86724 0.00001 0.00000 0.00003 0.00003 1.86727 A36 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19879 A37 2.10159 0.00000 0.00000 -0.00005 -0.00005 2.10154 A38 1.87519 0.00000 0.00000 -0.00002 -0.00002 1.87516 A39 1.73824 -0.00001 0.00000 -0.00012 -0.00012 1.73811 A40 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A41 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86726 A42 2.19876 0.00000 0.00000 0.00000 0.00000 2.19877 A43 2.10148 0.00000 0.00000 0.00007 0.00007 2.10156 A44 1.90332 0.00000 0.00000 -0.00003 -0.00003 1.90329 A45 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A46 2.35356 0.00000 0.00000 0.00002 0.00002 2.35358 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A48 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A49 2.35356 0.00000 0.00000 0.00000 0.00000 2.35357 D1 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D2 2.97313 0.00000 0.00000 0.00002 0.00002 2.97315 D3 -2.97312 0.00000 0.00000 0.00002 0.00002 -2.97310 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.59966 0.00000 0.00000 -0.00002 -0.00002 0.59964 D6 -1.19639 0.00000 0.00000 -0.00001 -0.00001 -1.19641 D7 -2.94902 0.00000 0.00000 -0.00003 -0.00003 -2.94904 D8 -2.71105 0.00000 0.00000 -0.00002 -0.00002 -2.71107 D9 1.77608 0.00000 0.00000 -0.00001 -0.00001 1.77607 D10 0.02346 0.00000 0.00000 -0.00002 -0.00002 0.02344 D11 -0.59975 0.00000 0.00000 0.00008 0.00008 -0.59967 D12 1.19646 0.00000 0.00000 -0.00003 -0.00003 1.19643 D13 2.94910 0.00000 0.00000 -0.00004 -0.00004 2.94906 D14 2.71097 0.00000 0.00000 0.00009 0.00009 2.71106 D15 -1.77600 0.00000 0.00000 -0.00002 -0.00002 -1.77602 D16 -0.02336 0.00000 0.00000 -0.00003 -0.00003 -0.02340 D17 0.57400 0.00000 0.00000 -0.00020 -0.00020 0.57380 D18 2.73745 0.00000 0.00000 -0.00021 -0.00021 2.73725 D19 -1.53259 0.00000 0.00000 -0.00021 -0.00021 -1.53280 D20 -1.15171 0.00000 0.00000 -0.00012 -0.00012 -1.15183 D21 1.01174 0.00000 0.00000 -0.00013 -0.00013 1.01161 D22 3.02488 0.00000 0.00000 -0.00013 -0.00013 3.02475 D23 -2.95665 0.00000 0.00000 -0.00008 -0.00008 -2.95673 D24 -0.79320 0.00000 0.00000 -0.00010 -0.00010 -0.79329 D25 1.21994 0.00000 0.00000 -0.00009 -0.00009 1.21985 D26 -1.03620 0.00000 0.00000 -0.00007 -0.00007 -1.03627 D27 -2.97919 0.00000 0.00000 0.00000 0.00000 -2.97919 D28 1.19544 0.00000 0.00000 -0.00007 -0.00007 1.19537 D29 1.07155 0.00000 0.00000 -0.00005 -0.00005 1.07150 D30 -0.87144 0.00000 0.00000 0.00001 0.00001 -0.87142 D31 -2.97999 0.00000 0.00000 -0.00005 -0.00005 -2.98004 D32 3.13094 0.00000 0.00000 -0.00006 -0.00006 3.13088 D33 1.18795 0.00000 0.00000 0.00000 0.00000 1.18795 D34 -0.92061 0.00000 0.00000 -0.00006 -0.00006 -0.92067 D35 -0.00016 0.00000 0.00000 0.00019 0.00019 0.00003 D36 2.16538 0.00000 0.00000 0.00019 0.00019 2.16557 D37 -2.08855 0.00000 0.00000 0.00019 0.00019 -2.08835 D38 -2.16571 0.00000 0.00000 0.00022 0.00022 -2.16550 D39 -0.00018 0.00000 0.00000 0.00021 0.00021 0.00004 D40 2.02908 0.00000 0.00000 0.00022 0.00022 2.02930 D41 2.08821 0.00000 0.00000 0.00021 0.00021 2.08842 D42 -2.02944 0.00000 0.00000 0.00021 0.00021 -2.02923 D43 -0.00018 0.00000 0.00000 0.00021 0.00021 0.00004 D44 -0.57375 0.00000 0.00000 -0.00010 -0.00010 -0.57385 D45 1.15187 0.00000 0.00000 -0.00010 -0.00010 1.15178 D46 2.95675 0.00000 0.00000 -0.00010 -0.00010 2.95666 D47 -2.73720 0.00000 0.00000 -0.00009 -0.00009 -2.73729 D48 -1.01157 0.00000 0.00000 -0.00009 -0.00009 -1.01166 D49 0.79331 0.00000 0.00000 -0.00009 -0.00009 0.79321 D50 1.53285 0.00000 0.00000 -0.00009 -0.00009 1.53276 D51 -3.02472 0.00000 0.00000 -0.00009 -0.00009 -3.02481 D52 -1.21984 0.00000 0.00000 -0.00009 -0.00009 -1.21993 D53 1.03612 0.00000 0.00000 -0.00008 -0.00008 1.03604 D54 2.97907 0.00000 0.00000 -0.00004 -0.00004 2.97903 D55 -1.19549 0.00000 0.00000 -0.00008 -0.00008 -1.19557 D56 -1.07167 0.00000 0.00000 -0.00007 -0.00007 -1.07173 D57 0.87129 0.00000 0.00000 -0.00003 -0.00003 0.87126 D58 2.97992 0.00000 0.00000 -0.00007 -0.00007 2.97985 D59 -3.13104 0.00000 0.00000 -0.00007 -0.00007 -3.13110 D60 -1.18808 0.00000 0.00000 -0.00003 -0.00003 -1.18812 D61 0.92055 0.00000 0.00000 -0.00007 -0.00007 0.92048 D62 -0.01608 0.00000 0.00000 -0.00006 -0.00006 -0.01613 D63 3.12317 0.00000 0.00000 -0.00002 -0.00002 3.12315 D64 0.01611 0.00000 0.00000 0.00003 0.00003 0.01614 D65 -3.12320 0.00000 0.00000 0.00006 0.00006 -3.12314 D66 0.00004 0.00000 0.00000 0.00009 0.00009 0.00013 D67 1.85320 -0.00001 0.00000 -0.00006 -0.00006 1.85313 D68 -1.79221 0.00000 0.00000 0.00010 0.00010 -1.79211 D69 -1.85310 0.00001 0.00000 0.00010 0.00010 -1.85299 D70 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D71 2.63783 0.00000 0.00000 0.00012 0.00012 2.63795 D72 1.79198 0.00001 0.00000 0.00021 0.00021 1.79219 D73 -2.63805 0.00000 0.00000 0.00006 0.00006 -2.63799 D74 -0.00028 0.00000 0.00000 0.00022 0.00022 -0.00005 D75 -1.93930 0.00000 0.00000 0.00003 0.00003 -1.93928 D76 1.20526 0.00000 0.00000 -0.00002 -0.00002 1.20524 D77 0.00985 0.00000 0.00000 0.00007 0.00007 0.00992 D78 -3.12877 0.00000 0.00000 0.00002 0.00002 -3.12875 D79 2.68165 0.00000 0.00000 -0.00003 -0.00003 2.68162 D80 -0.45697 0.00000 0.00000 -0.00008 -0.00008 -0.45705 D81 1.93927 0.00000 0.00000 -0.00006 -0.00006 1.93921 D82 -1.20521 0.00000 0.00000 -0.00010 -0.00010 -1.20531 D83 -0.00995 0.00000 0.00000 0.00001 0.00001 -0.00994 D84 3.12876 0.00000 0.00000 -0.00003 -0.00003 3.12873 D85 -2.68145 0.00000 0.00000 -0.00012 -0.00012 -2.68157 D86 0.45726 0.00000 0.00000 -0.00016 -0.00016 0.45710 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-4.940433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,9) 2.1703 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R10 R(4,16) 1.124 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1262 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R13 R(5,18) 1.124 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1262 -DE/DX = 0.0 ! ! R15 R(6,8) 2.1705 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1022 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4096 -DE/DX = 0.0 ! ! R18 R(7,12) 1.4096 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4101 -DE/DX = 0.0 ! ! R20 R(8,10) 1.4882 -DE/DX = 0.0 ! ! R21 R(8,14) 1.0926 -DE/DX = 0.0 ! ! R22 R(9,12) 1.4882 -DE/DX = 0.0 ! ! R23 R(9,15) 1.0926 -DE/DX = 0.0 ! ! R24 R(10,11) 1.2205 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1168 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3949 -DE/DX = 0.0 ! ! A3 A(6,1,22) 120.7674 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1155 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.3954 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.7682 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6929 -DE/DX = 0.0 ! ! A8 A(2,3,9) 92.7353 -DE/DX = 0.0 ! ! A9 A(2,3,20) 120.4823 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.8052 -DE/DX = 0.0 ! ! A11 A(4,3,20) 115.8567 -DE/DX = 0.0 ! ! A12 A(9,3,20) 97.5541 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5176 -DE/DX = 0.0 ! ! A14 A(3,4,16) 110.2467 -DE/DX = 0.0 ! ! A15 A(3,4,17) 107.3142 -DE/DX = 0.0 ! ! A16 A(5,4,16) 110.0253 -DE/DX = 0.0 ! ! A17 A(5,4,17) 109.1566 -DE/DX = 0.0 ! ! A18 A(16,4,17) 106.2853 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5169 -DE/DX = 0.0 ! ! A20 A(4,5,18) 110.0258 -DE/DX = 0.0 ! ! A21 A(4,5,19) 109.1564 -DE/DX = 0.0 ! ! A22 A(6,5,18) 110.2461 -DE/DX = 0.0 ! ! A23 A(6,5,19) 107.3156 -DE/DX = 0.0 ! ! A24 A(18,5,19) 106.285 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6959 -DE/DX = 0.0 ! ! A26 A(1,6,8) 92.7338 -DE/DX = 0.0 ! ! A27 A(1,6,23) 120.4817 -DE/DX = 0.0 ! ! A28 A(5,6,8) 99.7981 -DE/DX = 0.0 ! ! A29 A(5,6,23) 115.8575 -DE/DX = 0.0 ! ! A30 A(8,6,23) 97.5543 -DE/DX = 0.0 ! ! A31 A(10,7,12) 107.9169 -DE/DX = 0.0 ! ! A32 A(6,8,9) 107.4369 -DE/DX = 0.0 ! ! A33 A(6,8,10) 99.5944 -DE/DX = 0.0 ! ! A34 A(6,8,14) 89.6144 -DE/DX = 0.0 ! ! A35 A(9,8,10) 106.985 -DE/DX = 0.0 ! ! A36 A(9,8,14) 125.9836 -DE/DX = 0.0 ! ! A37 A(10,8,14) 120.4123 -DE/DX = 0.0 ! ! A38 A(3,9,8) 107.4402 -DE/DX = 0.0 ! ! A39 A(3,9,12) 99.5936 -DE/DX = 0.0 ! ! A40 A(3,9,15) 89.6275 -DE/DX = 0.0 ! ! A41 A(8,9,12) 106.9862 -DE/DX = 0.0 ! ! A42 A(8,9,15) 125.9799 -DE/DX = 0.0 ! ! A43 A(12,9,15) 120.406 -DE/DX = 0.0 ! ! A44 A(7,10,8) 109.052 -DE/DX = 0.0 ! ! A45 A(7,10,11) 116.0986 -DE/DX = 0.0 ! ! A46 A(8,10,11) 134.8492 -DE/DX = 0.0 ! ! A47 A(7,12,9) 109.0512 -DE/DX = 0.0 ! ! A48 A(7,12,13) 116.0994 -DE/DX = 0.0 ! ! A49 A(9,12,13) 134.8492 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 170.3476 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -170.3474 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3582 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -68.5482 -DE/DX = 0.0 ! ! D7 D(2,1,6,23) -168.9663 -DE/DX = 0.0 ! ! D8 D(22,1,6,5) -155.3315 -DE/DX = 0.0 ! ! D9 D(22,1,6,8) 101.762 -DE/DX = 0.0 ! ! D10 D(22,1,6,23) 1.344 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.3629 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 68.5521 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 168.9709 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 155.3274 -DE/DX = 0.0 ! ! D15 D(21,2,3,9) -101.7575 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) -1.3387 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.8878 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 156.8445 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -87.811 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -65.9883 -DE/DX = 0.0 ! ! D21 D(9,3,4,16) 57.9685 -DE/DX = 0.0 ! ! D22 D(9,3,4,17) 173.313 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) -169.4037 -DE/DX = 0.0 ! ! D24 D(20,3,4,16) -45.4469 -DE/DX = 0.0 ! ! D25 D(20,3,4,17) 69.8976 -DE/DX = 0.0 ! ! D26 D(2,3,9,8) -59.3699 -DE/DX = 0.0 ! ! D27 D(2,3,9,12) -170.695 -DE/DX = 0.0 ! ! D28 D(2,3,9,15) 68.4935 -DE/DX = 0.0 ! ! D29 D(4,3,9,8) 61.3955 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -49.9296 -DE/DX = 0.0 ! ! D31 D(4,3,9,15) -170.7411 -DE/DX = 0.0 ! ! D32 D(20,3,9,8) 179.3895 -DE/DX = 0.0 ! ! D33 D(20,3,9,12) 68.0644 -DE/DX = 0.0 ! ! D34 D(20,3,9,15) -52.7471 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0091 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) 124.067 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -119.665 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -124.0862 -DE/DX = 0.0 ! ! D39 D(16,4,5,18) -0.01 -DE/DX = 0.0 ! ! D40 D(16,4,5,19) 116.2579 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 119.6457 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) -116.2782 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) -0.0102 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.8733 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 65.9975 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 169.4096 -DE/DX = 0.0 ! ! D47 D(18,5,6,1) -156.8297 -DE/DX = 0.0 ! ! D48 D(18,5,6,8) -57.9589 -DE/DX = 0.0 ! ! D49 D(18,5,6,23) 45.4531 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 87.8257 -DE/DX = 0.0 ! ! D51 D(19,5,6,8) -173.3035 -DE/DX = 0.0 ! ! D52 D(19,5,6,23) -69.8914 -DE/DX = 0.0 ! ! D53 D(1,6,8,9) 59.365 -DE/DX = 0.0 ! ! D54 D(1,6,8,10) 170.6882 -DE/DX = 0.0 ! ! D55 D(1,6,8,14) -68.4963 -DE/DX = 0.0 ! ! D56 D(5,6,8,9) -61.402 -DE/DX = 0.0 ! ! D57 D(5,6,8,10) 49.9212 -DE/DX = 0.0 ! ! D58 D(5,6,8,14) 170.7367 -DE/DX = 0.0 ! ! D59 D(23,6,8,9) -179.3953 -DE/DX = 0.0 ! ! D60 D(23,6,8,10) -68.0721 -DE/DX = 0.0 ! ! D61 D(23,6,8,14) 52.7434 -DE/DX = 0.0 ! ! D62 D(12,7,10,8) -0.9212 -DE/DX = 0.0 ! ! D63 D(12,7,10,11) 178.9445 -DE/DX = 0.0 ! ! D64 D(10,7,12,9) 0.9233 -DE/DX = 0.0 ! ! D65 D(10,7,12,13) -178.9463 -DE/DX = 0.0 ! ! D66 D(6,8,9,3) 0.0025 -DE/DX = 0.0 ! ! D67 D(6,8,9,12) 106.1803 -DE/DX = 0.0 ! ! D68 D(6,8,9,15) -102.6863 -DE/DX = 0.0 ! ! D69 D(10,8,9,3) -106.1745 -DE/DX = 0.0 ! ! D70 D(10,8,9,12) 0.0033 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) 151.1367 -DE/DX = 0.0 ! ! D72 D(14,8,9,3) 102.6729 -DE/DX = 0.0 ! ! D73 D(14,8,9,12) -151.1493 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) -0.0159 -DE/DX = 0.0 ! ! D75 D(6,8,10,7) -111.114 -DE/DX = 0.0 ! ! D76 D(6,8,10,11) 69.0561 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) 0.5645 -DE/DX = 0.0 ! ! D78 D(9,8,10,11) -179.2654 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) 153.6472 -DE/DX = 0.0 ! ! D80 D(14,8,10,11) -26.1827 -DE/DX = 0.0 ! ! D81 D(3,9,12,7) 111.112 -DE/DX = 0.0 ! ! D82 D(3,9,12,13) -69.0532 -DE/DX = 0.0 ! ! D83 D(8,9,12,7) -0.5702 -DE/DX = 0.0 ! ! D84 D(8,9,12,13) 179.2646 -DE/DX = 0.0 ! ! D85 D(15,9,12,7) -153.6357 -DE/DX = 0.0 ! ! D86 D(15,9,12,13) 26.1991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445300 -0.073379 0.038323 2 6 0 -0.416434 -1.469132 0.082501 3 6 0 -0.839942 -2.171164 -1.045373 4 6 0 -1.945078 -1.625612 -1.882309 5 6 0 -1.976460 -0.104622 -1.930535 6 6 0 -0.895968 0.537886 -1.131097 7 8 0 0.158063 -0.899880 -4.381962 8 6 0 0.837833 -0.113067 -2.262959 9 6 0 0.866923 -1.522187 -2.218279 10 6 0 0.398066 0.269481 -3.632255 11 8 0 0.213709 1.326986 -4.213118 12 6 0 0.445172 -2.008513 -3.560049 13 8 0 0.305380 -3.107388 -4.072532 14 1 0 1.465437 0.560934 -1.675116 15 1 0 1.521210 -2.131108 -1.589905 16 1 0 -1.886073 -2.042614 -2.924440 17 1 0 -2.912857 -2.001565 -1.446057 18 1 0 -1.933141 0.247643 -2.997047 19 1 0 -2.959553 0.257992 -1.517874 20 1 0 -0.666800 -3.256744 -1.125943 21 1 0 0.075942 -1.989243 0.916720 22 1 0 0.024083 0.518310 0.837358 23 1 0 -0.767625 1.622414 -1.280354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396750 0.000000 3 C 2.393918 1.394385 0.000000 4 C 2.889220 2.494337 1.489769 0.000000 5 C 2.494359 2.889270 2.519083 1.522078 0.000000 6 C 1.394378 2.393929 2.710985 2.519063 1.489758 7 O 4.537187 4.537127 3.707425 3.346364 3.346358 8 C 2.635129 2.985512 2.921166 3.190186 2.833871 9 C 2.985503 2.635035 2.170315 2.833888 3.190159 10 C 3.781794 4.181579 3.765816 3.484827 2.945196 11 O 4.524386 5.164078 4.835477 4.337150 3.472251 12 C 4.181622 3.781728 2.828704 2.945288 3.484884 13 O 5.164093 4.524290 3.369268 3.472362 4.337228 14 H 2.643698 3.278997 3.629835 4.056541 3.514947 15 H 3.279106 2.643789 2.423460 3.515136 4.056645 16 H 3.838187 3.395646 2.154485 1.124015 2.179870 17 H 3.465562 2.975248 2.118085 1.126167 2.170242 18 H 3.395614 3.838141 3.294653 2.179878 1.124017 19 H 2.975404 3.465777 3.258344 2.170239 1.126166 20 H 3.396820 2.172228 1.102249 2.206054 3.506914 21 H 2.171131 1.099487 2.172959 3.471500 3.983844 22 H 1.099488 2.171127 3.394774 3.983791 3.471519 23 H 2.172215 3.396817 3.801536 3.506910 2.206053 6 7 8 9 10 6 C 0.000000 7 O 3.707597 0.000000 8 C 2.170466 2.360368 0.000000 9 C 2.921242 2.360355 1.410128 0.000000 10 C 2.828844 1.409634 1.488190 2.330071 0.000000 11 O 3.369410 2.233951 2.503279 3.538907 1.220535 12 C 3.765981 1.409624 2.330095 1.488198 2.279625 13 O 4.835628 2.233952 3.538929 2.503287 3.406711 14 H 2.423370 3.342188 1.092576 2.234421 2.248248 15 H 3.629984 3.342106 2.234389 1.092579 3.345964 16 H 3.294749 2.758387 3.402995 2.889376 3.326271 17 H 3.258197 4.389054 4.278017 3.887527 4.571578 18 H 2.154469 2.758248 2.889169 3.402813 2.416297 19 H 2.118094 4.388985 3.887542 4.278028 3.967915 20 H 3.801547 4.103275 3.665983 2.560116 4.455312 21 H 3.394782 5.410128 3.769731 3.266804 5.089084 22 H 2.172945 5.410223 3.266924 3.769738 4.492128 23 H 1.102248 4.103515 2.560255 3.666056 2.953084 11 12 13 14 15 11 O 0.000000 12 C 3.406704 0.000000 13 O 4.437549 1.220536 0.000000 14 H 2.931743 3.346038 4.533202 0.000000 15 H 4.533125 2.248189 2.931690 2.693967 0.000000 16 H 4.174204 2.416581 2.693385 4.424013 3.660381 17 H 5.339597 3.968043 4.298635 5.078220 4.438290 18 H 2.693098 3.326197 4.174192 3.660052 4.423917 19 H 4.298451 4.571616 5.339648 4.438134 5.078408 20 H 5.596117 2.952869 3.106417 4.407118 2.503938 21 H 6.109959 4.492010 5.118156 3.892520 2.896911 22 H 5.118323 5.089139 6.109978 2.896867 3.892610 23 H 3.106671 4.455505 5.596305 2.503826 4.407212 16 17 18 19 20 16 H 0.000000 17 H 1.800441 0.000000 18 H 2.291891 2.902473 0.000000 19 H 2.902340 2.261180 1.800439 0.000000 20 H 2.489041 2.592820 4.169577 4.214700 0.000000 21 H 4.313567 3.809959 4.935346 4.493501 2.516087 22 H 4.935398 4.493258 4.313542 3.810114 4.310789 23 H 4.169697 4.214581 2.489067 2.592800 4.882642 21 22 23 21 H 0.000000 22 H 2.509345 0.000000 23 H 4.310778 2.516058 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 2.306676 0.698240 -0.663607 2 6 0 2.306561 -0.698510 -0.663571 3 6 0 1.370548 -1.355517 0.134257 4 6 0 0.965977 -0.760978 1.438963 5 6 0 0.965997 0.761100 1.438882 6 6 0 1.370791 1.355467 0.134179 7 8 0 -2.077337 0.000053 0.273962 8 6 0 -0.292093 0.705052 -1.099797 9 6 0 -0.292116 -0.705076 -1.099738 10 6 0 -1.425104 1.139840 -0.238429 11 8 0 -1.885930 2.218819 0.097951 12 6 0 -1.425191 -1.139785 -0.238400 13 8 0 -1.886063 -2.218731 0.098022 14 1 0 0.066221 1.346959 -1.908061 15 1 0 0.065970 -1.347009 -1.908086 16 1 0 -0.044752 -1.145849 1.745086 17 1 0 1.693077 -1.130499 2.215513 18 1 0 -0.044773 1.146042 1.744787 19 1 0 1.692970 1.130680 2.215523 20 1 0 1.211640 -2.441342 0.030878 21 1 0 2.914883 -1.254880 -1.391079 22 1 0 2.915095 1.254465 -1.391145 23 1 0 1.212034 2.441300 0.030669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200839 0.8808182 0.6753928 ********************************************************************** 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 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080701 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264529 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205223 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205155 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677299 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.263260 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677306 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 O 6.263257 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829370 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829388 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892507 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892506 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861888 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859922 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861890 Mulliken atomic charges: 1 1 C -0.148982 2 C -0.148953 3 C -0.080716 4 C -0.151511 5 C -0.151511 6 C -0.080701 7 O -0.264529 8 C -0.205223 9 C -0.205155 10 C 0.322701 11 O -0.263260 12 C 0.322694 13 O -0.263257 14 H 0.170630 15 H 0.170612 16 H 0.107493 17 H 0.102897 18 H 0.107494 19 H 0.102900 20 H 0.138112 21 H 0.140078 22 H 0.140076 23 H 0.138110 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008906 2 C -0.008876 3 C 0.057397 4 C 0.058879 5 C 0.058883 6 C 0.057409 7 O -0.264529 8 C -0.034593 9 C -0.034542 10 C 0.322701 11 O -0.263260 12 C 0.322694 13 O -0.263257 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= -0.0002 Z= -1.7787 Tot= 5.5642 N-N= 4.705570826937D+02 E-N=-8.432657311257D+02 KE=-4.715041115544D+01 1|1|UNPC-CHWS-276|FTS|RAM1|ZDO|C10H10O3|LKB110|05-Feb-2013|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||TS2_opt_berney_SE_AM1||0 ,1|C,-0.4453000144,-0.0733789638,0.0383231795|C,-0.4164342313,-1.46913 19731,0.0825011204|C,-0.8399422224,-2.1711637392,-1.0453733886|C,-1.94 50780965,-1.6256121472,-1.8823089308|C,-1.9764596049,-0.1046218315,-1. 9305348786|C,-0.8959683067,0.5378861085,-1.1310965412|O,0.1580626086,- 0.89987964,-4.3819617985|C,0.837833421,-0.1130669567,-2.2629589438|C,0 .8669228816,-1.5221871646,-2.2182788367|C,0.3980661706,0.2694814829,-3 .6322549625|O,0.2137089205,1.32698616,-4.2131184568|C,0.4451719244,-2. 0085131074,-3.5600487911|O,0.3053795376,-3.107388149,-4.0725318893|H,1 .4654365177,0.5609340593,-1.6751157807|H,1.5212101677,-2.1311077627,-1 .5899049727|H,-1.8860725279,-2.0426143287,-2.9244397429|H,-2.912856671 5,-2.0015646144,-1.4460568463|H,-1.9331410011,0.2476430668,-2.99704660 3|H,-2.959553481,0.2579917288,-1.5178742627|H,-0.6668004189,-3.2567437 378,-1.1259426957|H,0.0759423659,-1.9892431763,0.916719685|H,0.0240830 29,0.5183103825,0.8373578947|H,-0.7676254081,1.6224142034,-1.280353637 5||Version=EM64W-G09RevC.01|State=1-A|HF=-0.0504198|RMSD=2.743e-009|RM SF=4.004e-006|Dipole=-0.0374014,0.0685722,2.1877207|PG=C01 [X(C10H10O3 )]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 19:09:39 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: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS2_opt_berney_SE_AM1.chk --------------------- TS2_opt_berney_SE_AM1 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4453000144,-0.0733789638,0.0383231795 C,0,-0.4164342313,-1.4691319731,0.0825011204 C,0,-0.8399422224,-2.1711637392,-1.0453733886 C,0,-1.9450780965,-1.6256121472,-1.8823089308 C,0,-1.9764596049,-0.1046218315,-1.9305348786 C,0,-0.8959683067,0.5378861085,-1.1310965412 O,0,0.1580626086,-0.89987964,-4.3819617985 C,0,0.837833421,-0.1130669567,-2.2629589438 C,0,0.8669228816,-1.5221871646,-2.2182788367 C,0,0.3980661706,0.2694814829,-3.6322549625 O,0,0.2137089205,1.32698616,-4.2131184568 C,0,0.4451719244,-2.0085131074,-3.5600487911 O,0,0.3053795376,-3.107388149,-4.0725318893 H,0,1.4654365177,0.5609340593,-1.6751157807 H,0,1.5212101677,-2.1311077627,-1.5899049727 H,0,-1.8860725279,-2.0426143287,-2.9244397429 H,0,-2.9128566715,-2.0015646144,-1.4460568463 H,0,-1.9331410011,0.2476430668,-2.997046603 H,0,-2.959553481,0.2579917288,-1.5178742627 H,0,-0.6668004189,-3.2567437378,-1.1259426957 H,0,0.0759423659,-1.9892431763,0.916719685 H,0,0.024083029,0.5183103825,0.8373578947 H,0,-0.7676254081,1.6224142034,-1.2803536375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,9) 2.1703 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.124 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.124 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(6,8) 2.1705 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.4096 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(8,14) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1168 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.3949 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 120.7674 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1155 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 120.3954 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 120.7682 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6929 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 92.7353 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 120.4823 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 99.8052 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 115.8567 calculate D2E/DX2 analytically ! ! A12 A(9,3,20) 97.5541 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5176 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 110.2467 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 107.3142 calculate D2E/DX2 analytically ! ! A16 A(5,4,16) 110.0253 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 109.1566 calculate D2E/DX2 analytically ! ! A18 A(16,4,17) 106.2853 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5169 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 110.0258 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.1564 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 110.2461 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 107.3156 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 106.285 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6959 calculate D2E/DX2 analytically ! ! A26 A(1,6,8) 92.7338 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 120.4817 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 99.7981 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 115.8575 calculate D2E/DX2 analytically ! ! A30 A(8,6,23) 97.5543 calculate D2E/DX2 analytically ! ! A31 A(10,7,12) 107.9169 calculate D2E/DX2 analytically ! ! A32 A(6,8,9) 107.4369 calculate D2E/DX2 analytically ! ! A33 A(6,8,10) 99.5944 calculate D2E/DX2 analytically ! ! A34 A(6,8,14) 89.6144 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 106.985 calculate D2E/DX2 analytically ! ! A36 A(9,8,14) 125.9836 calculate D2E/DX2 analytically ! ! A37 A(10,8,14) 120.4123 calculate D2E/DX2 analytically ! ! A38 A(3,9,8) 107.4402 calculate D2E/DX2 analytically ! ! A39 A(3,9,12) 99.5936 calculate D2E/DX2 analytically ! ! A40 A(3,9,15) 89.6275 calculate D2E/DX2 analytically ! ! A41 A(8,9,12) 106.9862 calculate D2E/DX2 analytically ! ! A42 A(8,9,15) 125.9799 calculate D2E/DX2 analytically ! ! A43 A(12,9,15) 120.406 calculate D2E/DX2 analytically ! ! A44 A(7,10,8) 109.052 calculate D2E/DX2 analytically ! ! A45 A(7,10,11) 116.0986 calculate D2E/DX2 analytically ! ! A46 A(8,10,11) 134.8492 calculate D2E/DX2 analytically ! ! A47 A(7,12,9) 109.0512 calculate D2E/DX2 analytically ! ! A48 A(7,12,13) 116.0994 calculate D2E/DX2 analytically ! ! A49 A(9,12,13) 134.8492 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 170.3476 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -170.3474 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3582 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -68.5482 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,23) -168.9663 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,5) -155.3315 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,8) 101.762 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,23) 1.344 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.3629 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 68.5521 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 168.9709 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,4) 155.3274 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,9) -101.7575 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,20) -1.3387 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.8878 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,16) 156.8445 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) -87.811 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -65.9883 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,16) 57.9685 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,17) 173.313 calculate D2E/DX2 analytically ! ! D23 D(20,3,4,5) -169.4037 calculate D2E/DX2 analytically ! ! D24 D(20,3,4,16) -45.4469 calculate D2E/DX2 analytically ! ! D25 D(20,3,4,17) 69.8976 calculate D2E/DX2 analytically ! ! D26 D(2,3,9,8) -59.3699 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,12) -170.695 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,15) 68.4935 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,8) 61.3955 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,12) -49.9296 calculate D2E/DX2 analytically ! ! D31 D(4,3,9,15) -170.7411 calculate D2E/DX2 analytically ! ! D32 D(20,3,9,8) 179.3895 calculate D2E/DX2 analytically ! ! D33 D(20,3,9,12) 68.0644 calculate D2E/DX2 analytically ! ! D34 D(20,3,9,15) -52.7471 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0091 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,18) 124.067 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -119.665 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -124.0862 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,18) -0.01 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,19) 116.2579 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 119.6457 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) -116.2782 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) -0.0102 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.8733 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 65.9975 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 169.4096 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,1) -156.8297 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,8) -57.9589 calculate D2E/DX2 analytically ! ! D49 D(18,5,6,23) 45.4531 calculate D2E/DX2 analytically ! ! D50 D(19,5,6,1) 87.8257 calculate D2E/DX2 analytically ! ! D51 D(19,5,6,8) -173.3035 calculate D2E/DX2 analytically ! ! D52 D(19,5,6,23) -69.8914 calculate D2E/DX2 analytically ! ! D53 D(1,6,8,9) 59.365 calculate D2E/DX2 analytically ! ! D54 D(1,6,8,10) 170.6882 calculate D2E/DX2 analytically ! ! D55 D(1,6,8,14) -68.4963 calculate D2E/DX2 analytically ! ! D56 D(5,6,8,9) -61.402 calculate D2E/DX2 analytically ! ! D57 D(5,6,8,10) 49.9212 calculate D2E/DX2 analytically ! ! D58 D(5,6,8,14) 170.7367 calculate D2E/DX2 analytically ! ! D59 D(23,6,8,9) -179.3953 calculate D2E/DX2 analytically ! ! D60 D(23,6,8,10) -68.0721 calculate D2E/DX2 analytically ! ! D61 D(23,6,8,14) 52.7434 calculate D2E/DX2 analytically ! ! D62 D(12,7,10,8) -0.9212 calculate D2E/DX2 analytically ! ! D63 D(12,7,10,11) 178.9445 calculate D2E/DX2 analytically ! ! D64 D(10,7,12,9) 0.9233 calculate D2E/DX2 analytically ! ! D65 D(10,7,12,13) -178.9463 calculate D2E/DX2 analytically ! ! D66 D(6,8,9,3) 0.0025 calculate D2E/DX2 analytically ! ! D67 D(6,8,9,12) 106.1803 calculate D2E/DX2 analytically ! ! D68 D(6,8,9,15) -102.6863 calculate D2E/DX2 analytically ! ! D69 D(10,8,9,3) -106.1745 calculate D2E/DX2 analytically ! ! D70 D(10,8,9,12) 0.0033 calculate D2E/DX2 analytically ! ! D71 D(10,8,9,15) 151.1367 calculate D2E/DX2 analytically ! ! D72 D(14,8,9,3) 102.6729 calculate D2E/DX2 analytically ! ! D73 D(14,8,9,12) -151.1493 calculate D2E/DX2 analytically ! ! D74 D(14,8,9,15) -0.0159 calculate D2E/DX2 analytically ! ! D75 D(6,8,10,7) -111.114 calculate D2E/DX2 analytically ! ! D76 D(6,8,10,11) 69.0561 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,7) 0.5645 calculate D2E/DX2 analytically ! ! D78 D(9,8,10,11) -179.2654 calculate D2E/DX2 analytically ! ! D79 D(14,8,10,7) 153.6472 calculate D2E/DX2 analytically ! ! D80 D(14,8,10,11) -26.1827 calculate D2E/DX2 analytically ! ! D81 D(3,9,12,7) 111.112 calculate D2E/DX2 analytically ! ! D82 D(3,9,12,13) -69.0532 calculate D2E/DX2 analytically ! ! D83 D(8,9,12,7) -0.5702 calculate D2E/DX2 analytically ! ! D84 D(8,9,12,13) 179.2646 calculate D2E/DX2 analytically ! ! D85 D(15,9,12,7) -153.6357 calculate D2E/DX2 analytically ! ! D86 D(15,9,12,13) 26.1991 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 -0.445300 -0.073379 0.038323 2 6 0 -0.416434 -1.469132 0.082501 3 6 0 -0.839942 -2.171164 -1.045373 4 6 0 -1.945078 -1.625612 -1.882309 5 6 0 -1.976460 -0.104622 -1.930535 6 6 0 -0.895968 0.537886 -1.131097 7 8 0 0.158063 -0.899880 -4.381962 8 6 0 0.837833 -0.113067 -2.262959 9 6 0 0.866923 -1.522187 -2.218279 10 6 0 0.398066 0.269481 -3.632255 11 8 0 0.213709 1.326986 -4.213118 12 6 0 0.445172 -2.008513 -3.560049 13 8 0 0.305380 -3.107388 -4.072532 14 1 0 1.465437 0.560934 -1.675116 15 1 0 1.521210 -2.131108 -1.589905 16 1 0 -1.886073 -2.042614 -2.924440 17 1 0 -2.912857 -2.001565 -1.446057 18 1 0 -1.933141 0.247643 -2.997047 19 1 0 -2.959553 0.257992 -1.517874 20 1 0 -0.666800 -3.256744 -1.125943 21 1 0 0.075942 -1.989243 0.916720 22 1 0 0.024083 0.518310 0.837358 23 1 0 -0.767625 1.622414 -1.280354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396750 0.000000 3 C 2.393918 1.394385 0.000000 4 C 2.889220 2.494337 1.489769 0.000000 5 C 2.494359 2.889270 2.519083 1.522078 0.000000 6 C 1.394378 2.393929 2.710985 2.519063 1.489758 7 O 4.537187 4.537127 3.707425 3.346364 3.346358 8 C 2.635129 2.985512 2.921166 3.190186 2.833871 9 C 2.985503 2.635035 2.170315 2.833888 3.190159 10 C 3.781794 4.181579 3.765816 3.484827 2.945196 11 O 4.524386 5.164078 4.835477 4.337150 3.472251 12 C 4.181622 3.781728 2.828704 2.945288 3.484884 13 O 5.164093 4.524290 3.369268 3.472362 4.337228 14 H 2.643698 3.278997 3.629835 4.056541 3.514947 15 H 3.279106 2.643789 2.423460 3.515136 4.056645 16 H 3.838187 3.395646 2.154485 1.124015 2.179870 17 H 3.465562 2.975248 2.118085 1.126167 2.170242 18 H 3.395614 3.838141 3.294653 2.179878 1.124017 19 H 2.975404 3.465777 3.258344 2.170239 1.126166 20 H 3.396820 2.172228 1.102249 2.206054 3.506914 21 H 2.171131 1.099487 2.172959 3.471500 3.983844 22 H 1.099488 2.171127 3.394774 3.983791 3.471519 23 H 2.172215 3.396817 3.801536 3.506910 2.206053 6 7 8 9 10 6 C 0.000000 7 O 3.707597 0.000000 8 C 2.170466 2.360368 0.000000 9 C 2.921242 2.360355 1.410128 0.000000 10 C 2.828844 1.409634 1.488190 2.330071 0.000000 11 O 3.369410 2.233951 2.503279 3.538907 1.220535 12 C 3.765981 1.409624 2.330095 1.488198 2.279625 13 O 4.835628 2.233952 3.538929 2.503287 3.406711 14 H 2.423370 3.342188 1.092576 2.234421 2.248248 15 H 3.629984 3.342106 2.234389 1.092579 3.345964 16 H 3.294749 2.758387 3.402995 2.889376 3.326271 17 H 3.258197 4.389054 4.278017 3.887527 4.571578 18 H 2.154469 2.758248 2.889169 3.402813 2.416297 19 H 2.118094 4.388985 3.887542 4.278028 3.967915 20 H 3.801547 4.103275 3.665983 2.560116 4.455312 21 H 3.394782 5.410128 3.769731 3.266804 5.089084 22 H 2.172945 5.410223 3.266924 3.769738 4.492128 23 H 1.102248 4.103515 2.560255 3.666056 2.953084 11 12 13 14 15 11 O 0.000000 12 C 3.406704 0.000000 13 O 4.437549 1.220536 0.000000 14 H 2.931743 3.346038 4.533202 0.000000 15 H 4.533125 2.248189 2.931690 2.693967 0.000000 16 H 4.174204 2.416581 2.693385 4.424013 3.660381 17 H 5.339597 3.968043 4.298635 5.078220 4.438290 18 H 2.693098 3.326197 4.174192 3.660052 4.423917 19 H 4.298451 4.571616 5.339648 4.438134 5.078408 20 H 5.596117 2.952869 3.106417 4.407118 2.503938 21 H 6.109959 4.492010 5.118156 3.892520 2.896911 22 H 5.118323 5.089139 6.109978 2.896867 3.892610 23 H 3.106671 4.455505 5.596305 2.503826 4.407212 16 17 18 19 20 16 H 0.000000 17 H 1.800441 0.000000 18 H 2.291891 2.902473 0.000000 19 H 2.902340 2.261180 1.800439 0.000000 20 H 2.489041 2.592820 4.169577 4.214700 0.000000 21 H 4.313567 3.809959 4.935346 4.493501 2.516087 22 H 4.935398 4.493258 4.313542 3.810114 4.310789 23 H 4.169697 4.214581 2.489067 2.592800 4.882642 21 22 23 21 H 0.000000 22 H 2.509345 0.000000 23 H 4.310778 2.516058 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 2.306676 0.698240 -0.663607 2 6 0 2.306561 -0.698510 -0.663571 3 6 0 1.370548 -1.355517 0.134257 4 6 0 0.965977 -0.760978 1.438963 5 6 0 0.965997 0.761100 1.438882 6 6 0 1.370791 1.355467 0.134179 7 8 0 -2.077337 0.000053 0.273962 8 6 0 -0.292093 0.705052 -1.099797 9 6 0 -0.292116 -0.705076 -1.099738 10 6 0 -1.425104 1.139840 -0.238429 11 8 0 -1.885930 2.218819 0.097951 12 6 0 -1.425191 -1.139785 -0.238400 13 8 0 -1.886063 -2.218731 0.098022 14 1 0 0.066221 1.346959 -1.908061 15 1 0 0.065970 -1.347009 -1.908086 16 1 0 -0.044752 -1.145849 1.745086 17 1 0 1.693077 -1.130499 2.215513 18 1 0 -0.044773 1.146042 1.744787 19 1 0 1.692970 1.130680 2.215523 20 1 0 1.211640 -2.441342 0.030878 21 1 0 2.914883 -1.254880 -1.391079 22 1 0 2.915095 1.254465 -1.391145 23 1 0 1.212034 2.441300 0.030669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200839 0.8808182 0.6753928 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 470.5570826937 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS2_opt_berney_SE_AM1.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) = -0.504198460704E-01 A.U. after 2 cycles Convg = 0.5498D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080701 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264529 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205223 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205155 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677299 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.263260 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677306 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 O 6.263257 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829370 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829388 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892507 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892506 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861888 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859922 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861890 Mulliken atomic charges: 1 1 C -0.148982 2 C -0.148953 3 C -0.080716 4 C -0.151511 5 C -0.151510 6 C -0.080701 7 O -0.264529 8 C -0.205223 9 C -0.205155 10 C 0.322701 11 O -0.263260 12 C 0.322694 13 O -0.263257 14 H 0.170630 15 H 0.170612 16 H 0.107493 17 H 0.102897 18 H 0.107494 19 H 0.102900 20 H 0.138112 21 H 0.140078 22 H 0.140076 23 H 0.138110 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008906 2 C -0.008876 3 C 0.057397 4 C 0.058879 5 C 0.058883 6 C 0.057409 7 O -0.264529 8 C -0.034593 9 C -0.034542 10 C 0.322701 11 O -0.263260 12 C 0.322694 13 O -0.263257 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157143 2 C -0.157037 3 C -0.119500 4 C -0.063158 5 C -0.063189 6 C -0.119327 7 O -0.819606 8 C -0.136218 9 C -0.135945 10 C 1.155050 11 O -0.718167 12 C 1.154962 13 O -0.718150 14 H 0.094462 15 H 0.094426 16 H 0.057108 17 H 0.058135 18 H 0.057110 19 H 0.058145 20 H 0.098368 21 H 0.140656 22 H 0.140651 23 H 0.098349 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016492 2 C -0.016381 3 C -0.021132 4 C 0.052085 5 C 0.052066 6 C -0.020978 7 O -0.819606 8 C -0.041756 9 C -0.041519 10 C 1.155050 11 O -0.718167 12 C 1.154962 13 O -0.718150 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= -0.0002 Z= -1.7787 Tot= 5.5642 N-N= 4.705570826937D+02 E-N=-8.432657311306D+02 KE=-4.715041115567D+01 Exact polarizability: 112.813 -0.001 122.737 -7.069 0.000 70.265 Approx polarizability: 87.615 -0.002 117.866 -8.108 0.000 51.675 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 --- -812.2483 -1.1462 -1.0021 -0.0047 0.3167 1.3147 Low frequencies --- 2.2276 60.8490 123.8618 ****** 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 -- -812.2483 60.8490 123.8618 Red. masses -- 7.0431 4.4895 7.1635 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8870 0.5531 0.0412 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 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 5 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 6 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 7 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 8 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 9 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 11 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 12 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 13 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 14 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 15 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 16 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 17 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 18 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 19 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 20 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 21 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 22 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 23 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 4 5 6 A A A Frequencies -- 139.1949 167.4821 218.8891 Red. masses -- 8.3645 14.3979 4.4306 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1528 0.3660 0.2168 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 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 8 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 10 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 11 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 12 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 13 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 14 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 15 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 16 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 17 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 18 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 19 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 20 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 21 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 22 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 23 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 7 8 9 A A A Frequencies -- 234.7377 257.7586 359.4223 Red. masses -- 3.8325 1.9114 3.0029 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3458 0.1320 2.8087 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 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 5 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 6 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 7 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 8 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 11 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 12 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 13 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 14 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 15 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 16 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 17 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 18 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 19 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 20 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 21 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 22 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 23 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 10 11 12 A A A Frequencies -- 390.6320 446.5982 500.8124 Red. masses -- 11.0344 7.0445 2.1241 Frc consts -- 0.9921 0.8278 0.3139 IR Inten -- 19.5854 0.0299 0.0483 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 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 3 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 5 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 6 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 7 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 8 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 9 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 10 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 11 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 12 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 13 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 14 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 15 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 16 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 17 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 18 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 19 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 20 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 21 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 22 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 23 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 14 15 A A A Frequencies -- 554.9320 581.9246 601.5143 Red. masses -- 6.2301 5.5741 5.5634 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4586 0.4703 1.3392 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 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 4 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 5 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 6 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 7 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 8 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 9 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 10 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 11 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 12 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 13 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 14 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 15 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 16 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 17 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 18 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 19 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 20 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 21 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 22 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 23 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 16 17 18 A A A Frequencies -- 674.2455 698.0946 734.5368 Red. masses -- 6.7831 12.1763 6.0663 Frc consts -- 1.8168 3.4962 1.9284 IR Inten -- 9.2666 0.8730 4.8223 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 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 5 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 6 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 7 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 8 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 9 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 10 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 11 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 12 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 13 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 14 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 15 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 16 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 18 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 19 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 20 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 21 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 22 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 23 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 19 20 21 A A A Frequencies -- 771.5582 802.3453 819.7530 Red. masses -- 5.8258 1.1455 1.2141 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5728 72.0855 0.3814 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 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 3 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 5 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 6 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 7 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 9 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 10 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 11 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 13 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 15 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 16 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 17 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 18 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 19 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 20 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 21 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.02 0.04 22 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.02 0.04 23 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 22 23 24 A A A Frequencies -- 877.5837 891.9400 971.0853 Red. masses -- 1.5091 1.1532 1.4853 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2846 13.6358 1.0186 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 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 3 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 4 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 5 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 6 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 9 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 10 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 11 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 13 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 15 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 16 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 17 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 18 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 19 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 20 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 21 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 22 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 23 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 25 26 27 A A A Frequencies -- 976.7632 984.8518 996.8611 Red. masses -- 1.3221 1.4602 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0542 2.7323 0.1070 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 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 3 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 5 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 6 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 7 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 9 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 11 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 13 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 15 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 16 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 17 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 18 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 19 1 0.03 -0.15 0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 20 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 21 1 0.20 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 22 1 0.20 0.00 0.13 0.41 0.04 0.39 0.02 -0.11 0.11 23 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 28 29 30 A A A Frequencies -- 1059.1285 1063.8615 1069.0006 Red. masses -- 1.6382 2.0731 2.1180 Frc consts -- 1.0827 1.3824 1.4260 IR Inten -- 0.0576 1.9123 19.0223 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 0.02 0.00 -0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 0.06 -0.03 0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 -0.13 0.00 0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 5 6 0.13 0.00 -0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 6 6 -0.06 -0.03 -0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 7 8 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 8 6 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 9 6 0.00 0.00 0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 10 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 11 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 12 6 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 13 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 14 1 0.22 -0.03 0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 15 1 -0.22 -0.03 -0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 16 1 -0.01 0.11 0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 17 1 0.21 0.04 -0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 18 1 0.01 0.11 -0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 19 1 -0.21 0.05 0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 20 1 -0.17 0.03 -0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 21 1 0.13 0.15 -0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 22 1 -0.13 0.15 0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 23 1 0.17 0.03 0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 31 32 33 A A A Frequencies -- 1095.9731 1099.5800 1101.8424 Red. masses -- 1.1735 5.1366 1.6994 Frc consts -- 0.8305 3.6591 1.2156 IR Inten -- 3.2089 2.8601 9.3817 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 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 3 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 4 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 5 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 -0.01 0.10 6 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 7 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 0.03 0.00 8 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 -0.04 -0.02 -0.01 9 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 0.04 -0.02 0.01 10 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 -0.01 0.00 11 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 -0.01 0.00 12 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 -0.01 0.00 13 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 -0.01 0.00 14 1 -0.32 0.56 0.22 -0.36 0.22 0.33 0.11 0.09 0.14 15 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 -0.11 0.09 -0.14 16 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 0.07 -0.26 -0.12 17 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 -0.17 -0.27 18 1 0.02 0.03 -0.03 -0.01 0.00 0.01 -0.07 -0.26 0.12 19 1 -0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 -0.17 0.27 20 1 -0.13 0.01 0.04 0.15 0.00 -0.09 -0.15 0.11 0.02 21 1 0.01 0.00 0.01 -0.01 0.03 -0.02 -0.15 -0.36 0.20 22 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 0.15 -0.36 -0.20 23 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 0.15 0.11 -0.02 34 35 36 A A A Frequencies -- 1160.6128 1167.5000 1182.3586 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3464 3.2271 0.6743 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 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 3 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 4 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 5 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 6 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 15 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 16 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 17 1 0.09 -0.38 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 18 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 19 1 0.09 0.39 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 20 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 21 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 22 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 23 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 37 38 39 A A A Frequencies -- 1198.7091 1203.0955 1208.2811 Red. masses -- 1.4758 1.5014 2.0307 Frc consts -- 1.2494 1.2804 1.7468 IR Inten -- 91.7781 0.8593 162.9944 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 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 3 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 4 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 6 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 7 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 8 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 9 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 10 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 11 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 12 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 13 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 14 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 15 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 16 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 17 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 18 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 19 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 20 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 21 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 22 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 23 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 40 41 42 A A A Frequencies -- 1242.7536 1303.9852 1335.8886 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2016 0.0546 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 0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 4 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 6 6 -0.01 0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 9 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 10 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 14 1 0.05 0.00 0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 15 1 0.05 0.00 0.02 0.21 0.57 -0.21 0.02 0.03 0.00 16 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 17 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 18 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 0.05 0.23 -0.16 19 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 0.02 0.22 -0.12 20 1 0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 21 1 0.03 0.04 -0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 22 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 23 1 0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 43 44 45 A A A Frequencies -- 1391.5521 1401.5166 1409.4263 Red. masses -- 8.1495 1.1166 3.5009 Frc consts -- 9.2977 1.2922 4.0975 IR Inten -- 220.4428 5.3802 1.5359 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 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 3 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 5 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 6 6 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 7 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 0.02 15 1 0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 16 1 0.06 -0.04 0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 17 1 -0.10 -0.08 0.05 -0.35 -0.25 0.19 0.08 -0.19 -0.19 18 1 0.06 0.04 0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 19 1 -0.10 0.08 0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 20 1 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 21 1 0.00 0.00 0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 22 1 0.00 0.00 0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 23 1 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 46 47 48 A A A Frequencies -- 1415.1721 1442.3913 1470.6915 Red. masses -- 1.1213 2.2879 6.0527 Frc consts -- 1.3232 2.8045 7.7133 IR Inten -- 3.2272 2.8781 95.6363 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 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 3 6 0.00 0.01 0.00 -0.02 0.07 0.08 -0.02 -0.06 0.18 4 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 5 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 6 6 0.00 -0.01 0.00 0.02 0.08 -0.08 -0.02 0.06 0.18 7 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 10 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 12 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 15 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 16 1 0.23 -0.24 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 17 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 18 1 0.23 0.24 0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 19 1 -0.35 0.25 0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 20 1 0.00 0.01 -0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 21 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 22 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 23 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 49 50 51 A A A Frequencies -- 1544.1406 1665.6878 1691.7495 Red. masses -- 4.5787 9.5867 8.3909 Frc consts -- 6.4323 15.6713 14.1492 IR Inten -- 1.9079 14.3455 17.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 5 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 6 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 7 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 14 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 15 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 16 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 17 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 18 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 19 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 20 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 21 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 22 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 23 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 52 53 54 A A A Frequencies -- 2098.6446 2176.0230 2980.7360 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1406 35.9078 5.6898 IR Inten -- 632.3427 202.3379 0.0432 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 10 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 11 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 12 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 13 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 14 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 17 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 18 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 19 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 20 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3003.4105 3071.9517 3073.1882 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0968 11.7105 4.7062 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.16 -0.14 0.50 0.18 -0.13 -0.50 -0.18 0.13 17 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 18 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 0.49 -0.17 -0.13 19 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.30 20 1 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2080 3166.3754 3186.6614 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6912 4.6753 32.5316 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 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 0.69 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 21 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 22 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 23 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 61 62 63 A A A Frequencies -- 3196.8621 3224.5023 3230.5970 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2447 46.3260 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 0.23 0.41 -0.52 15 1 0.01 -0.02 -0.02 0.24 -0.42 -0.52 0.23 -0.41 -0.52 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 21 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.194322048.937322672.13588 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88082 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.0 (Joules/Mol) 116.27749 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.55 178.21 200.27 240.97 314.93 (Kelvin) 337.73 370.86 517.13 562.03 642.55 720.56 798.42 837.26 865.44 970.09 1004.40 1056.83 1110.10 1154.39 1179.44 1262.65 1283.30 1397.17 1405.34 1416.98 1434.26 1523.85 1530.66 1538.05 1576.86 1582.05 1585.30 1669.86 1679.77 1701.15 1724.67 1730.98 1738.44 1788.04 1876.14 1922.04 2002.13 2016.47 2027.85 2036.11 2075.28 2115.99 2221.67 2396.55 2434.05 3019.48 3130.81 4288.61 4321.23 4419.85 4421.63 4554.02 4555.70 4584.89 4599.57 4639.33 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.307 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 26.397 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 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 0.165301D-68 -68.781725 -158.375774 Total V=0 0.281944D+17 16.450163 37.877901 Vib (Bot) 0.173743D-82 -82.760093 -190.562156 Vib (Bot) 1 0.339335D+01 0.530629 1.221819 Vib (Bot) 2 0.164839D+01 0.217059 0.499797 Vib (Bot) 3 0.146111D+01 0.164684 0.379200 Vib (Bot) 4 0.120425D+01 0.080717 0.185858 Vib (Bot) 5 0.904091D+00 -0.043788 -0.100825 Vib (Bot) 6 0.837303D+00 -0.077117 -0.177569 Vib (Bot) 7 0.754369D+00 -0.122416 -0.281874 Vib (Bot) 8 0.510155D+00 -0.292298 -0.673041 Vib (Bot) 9 0.459383D+00 -0.337825 -0.777870 Vib (Bot) 10 0.385044D+00 -0.414490 -0.954398 Vib (Bot) 11 0.327936D+00 -0.484210 -1.114936 Vib (Bot) 12 0.281456D+00 -0.550590 -1.267781 Vib (Bot) 13 0.261354D+00 -0.582771 -1.341879 Vib (Bot) 14 0.247853D+00 -0.605806 -1.394919 Vib (V=0) 0.296343D+03 2.471795 5.691519 Vib (V=0) 1 0.392999D+01 0.594392 1.368638 Vib (V=0) 2 0.222255D+01 0.346851 0.798655 Vib (V=0) 3 0.204430D+01 0.310544 0.715055 Vib (V=0) 4 0.180393D+01 0.256219 0.589965 Vib (V=0) 5 0.153314D+01 0.185582 0.427319 Vib (V=0) 6 0.147523D+01 0.168860 0.388815 Vib (V=0) 7 0.140503D+01 0.147684 0.340056 Vib (V=0) 8 0.121432D+01 0.084334 0.194187 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113108D+01 0.053492 0.123171 Vib (V=0) 11 0.109795D+01 0.040582 0.093443 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106419D+01 0.027018 0.062210 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008053 13.834052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000262 0.000006192 0.000001498 2 6 0.000000877 -0.000003612 0.000000325 3 6 -0.000000998 -0.000001648 -0.000004292 4 6 0.000002734 -0.000002684 -0.000001690 5 6 -0.000000434 -0.000000535 0.000000445 6 6 0.000004237 0.000000332 -0.000004345 7 8 -0.000001788 0.000002595 0.000002114 8 6 -0.000017276 -0.000014276 0.000002393 9 6 0.000004725 0.000009490 -0.000001939 10 6 0.000005671 0.000006047 0.000002990 11 8 -0.000001903 0.000001470 0.000000046 12 6 -0.000009365 -0.000002542 0.000005083 13 8 0.000001241 0.000000902 0.000001102 14 1 0.000005637 -0.000002990 -0.000005492 15 1 -0.000000885 0.000000846 0.000004371 16 1 0.000005395 -0.000000575 -0.000001725 17 1 -0.000000122 0.000000181 0.000000141 18 1 0.000001268 0.000000418 -0.000000872 19 1 0.000000119 0.000000175 0.000000601 20 1 0.000000980 0.000000224 -0.000000190 21 1 0.000000031 -0.000000468 -0.000000026 22 1 0.000000099 0.000000380 0.000000101 23 1 0.000000020 0.000000077 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017276 RMS 0.000004004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011357 RMS 0.000002677 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 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12002 Eigenvalues --- 0.13308 0.14382 0.16820 0.17316 0.25812 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37294 0.38078 0.38879 0.39481 0.40226 Eigenvalues --- 0.40624 0.43480 0.50259 0.53254 0.60943 Eigenvalues --- 0.67505 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R7 R15 R19 D73 D71 1 -0.56843 -0.56829 0.14908 0.13627 -0.13626 R4 R2 R1 D11 D5 1 0.13100 0.13099 -0.12990 -0.11395 0.11393 Angle between quadratic step and forces= 70.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00001 0.00000 0.00002 0.00002 2.63950 R2 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63501 0.00000 0.00000 -0.00002 -0.00002 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R7 4.10130 -0.00001 0.00000 0.00015 0.00015 4.10145 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R10 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R13 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 4.10159 -0.00001 0.00000 -0.00013 -0.00013 4.10145 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R18 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R19 2.66476 -0.00001 0.00000 -0.00003 -0.00003 2.66472 R20 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81229 0.00000 0.00000 -0.00001 -0.00001 2.81227 R23 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A2 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A3 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A4 2.06150 0.00000 0.00000 0.00001 0.00001 2.06152 A5 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A6 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A7 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907 A8 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A9 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A10 1.74193 -0.00001 0.00000 -0.00009 -0.00009 1.74184 A11 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A12 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A13 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A14 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A15 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A16 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A17 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A18 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A19 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A20 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A21 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A22 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A23 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A24 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A25 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A26 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A27 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A28 1.74181 -0.00001 0.00000 0.00003 0.00003 1.74184 A29 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A30 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70263 A31 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A32 1.87513 0.00000 0.00000 0.00004 0.00004 1.87516 A33 1.73825 -0.00001 0.00000 -0.00009 -0.00009 1.73816 A34 1.56407 0.00000 0.00000 0.00016 0.00016 1.56423 A35 1.86724 0.00001 0.00000 0.00002 0.00002 1.86726 A36 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A37 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A38 1.87519 0.00000 0.00000 -0.00002 -0.00002 1.87516 A39 1.73824 -0.00001 0.00000 -0.00008 -0.00008 1.73816 A40 1.56429 0.00000 0.00000 -0.00007 -0.00007 1.56423 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.19876 0.00000 0.00000 0.00001 0.00001 2.19878 A43 2.10148 0.00000 0.00000 0.00007 0.00007 2.10155 A44 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A45 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A46 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A48 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A49 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.97313 0.00000 0.00000 -0.00001 -0.00001 2.97312 D3 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.59966 0.00000 0.00000 0.00001 0.00001 0.59968 D6 -1.19639 0.00000 0.00000 -0.00003 -0.00003 -1.19642 D7 -2.94902 0.00000 0.00000 -0.00003 -0.00003 -2.94904 D8 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71104 D9 1.77608 0.00000 0.00000 -0.00004 -0.00004 1.77605 D10 0.02346 0.00000 0.00000 -0.00004 -0.00004 0.02342 D11 -0.59975 0.00000 0.00000 0.00007 0.00007 -0.59968 D12 1.19646 0.00000 0.00000 -0.00004 -0.00004 1.19642 D13 2.94910 0.00000 0.00000 -0.00006 -0.00006 2.94904 D14 2.71097 0.00000 0.00000 0.00007 0.00007 2.71104 D15 -1.77600 0.00000 0.00000 -0.00004 -0.00004 -1.77605 D16 -0.02336 0.00000 0.00000 -0.00006 -0.00006 -0.02342 D17 0.57400 0.00000 0.00000 -0.00015 -0.00015 0.57385 D18 2.73745 0.00000 0.00000 -0.00016 -0.00016 2.73730 D19 -1.53259 0.00000 0.00000 -0.00015 -0.00015 -1.53274 D20 -1.15171 0.00000 0.00000 -0.00009 -0.00009 -1.15180 D21 1.01174 0.00000 0.00000 -0.00010 -0.00010 1.01165 D22 3.02488 0.00000 0.00000 -0.00009 -0.00009 3.02479 D23 -2.95665 0.00000 0.00000 -0.00004 -0.00004 -2.95669 D24 -0.79320 0.00000 0.00000 -0.00004 -0.00004 -0.79324 D25 1.21994 0.00000 0.00000 -0.00004 -0.00004 1.21990 D26 -1.03620 0.00000 0.00000 0.00005 0.00005 -1.03615 D27 -2.97919 0.00000 0.00000 0.00008 0.00008 -2.97911 D28 1.19544 0.00000 0.00000 0.00003 0.00003 1.19547 D29 1.07155 0.00000 0.00000 0.00006 0.00006 1.07162 D30 -0.87144 0.00000 0.00000 0.00010 0.00010 -0.87134 D31 -2.97999 0.00000 0.00000 0.00005 0.00005 -2.97995 D32 3.13094 0.00000 0.00000 0.00005 0.00005 3.13099 D33 1.18795 0.00000 0.00000 0.00009 0.00009 1.18804 D34 -0.92061 0.00000 0.00000 0.00003 0.00003 -0.92058 D35 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D36 2.16538 0.00000 0.00000 0.00016 0.00016 2.16554 D37 -2.08855 0.00000 0.00000 0.00017 0.00017 -2.08838 D38 -2.16571 0.00000 0.00000 0.00017 0.00017 -2.16554 D39 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D40 2.02908 0.00000 0.00000 0.00018 0.00018 2.02927 D41 2.08821 0.00000 0.00000 0.00017 0.00017 2.08838 D42 -2.02944 0.00000 0.00000 0.00017 0.00017 -2.02927 D43 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D44 -0.57375 0.00000 0.00000 -0.00010 -0.00010 -0.57385 D45 1.15187 0.00000 0.00000 -0.00007 -0.00007 1.15180 D46 2.95675 0.00000 0.00000 -0.00007 -0.00007 2.95669 D47 -2.73720 0.00000 0.00000 -0.00010 -0.00010 -2.73730 D48 -1.01157 0.00000 0.00000 -0.00007 -0.00007 -1.01165 D49 0.79331 0.00000 0.00000 -0.00007 -0.00007 0.79324 D50 1.53285 0.00000 0.00000 -0.00010 -0.00010 1.53274 D51 -3.02472 0.00000 0.00000 -0.00007 -0.00007 -3.02479 D52 -1.21984 0.00000 0.00000 -0.00007 -0.00007 -1.21991 D53 1.03612 0.00000 0.00000 0.00004 0.00004 1.03615 D54 2.97907 0.00000 0.00000 0.00003 0.00003 2.97911 D55 -1.19549 0.00000 0.00000 0.00002 0.00002 -1.19547 D56 -1.07167 0.00000 0.00000 0.00005 0.00005 -1.07162 D57 0.87129 0.00000 0.00000 0.00005 0.00005 0.87134 D58 2.97992 0.00000 0.00000 0.00003 0.00003 2.97995 D59 -3.13104 0.00000 0.00000 0.00005 0.00005 -3.13099 D60 -1.18808 0.00000 0.00000 0.00005 0.00005 -1.18804 D61 0.92055 0.00000 0.00000 0.00003 0.00003 0.92058 D62 -0.01608 0.00000 0.00000 -0.00005 -0.00005 -0.01613 D63 3.12317 0.00000 0.00000 -0.00002 -0.00002 3.12316 D64 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D65 -3.12320 0.00000 0.00000 0.00005 0.00005 -3.12316 D66 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D67 1.85320 -0.00001 0.00000 -0.00014 -0.00014 1.85306 D68 -1.79221 0.00000 0.00000 0.00006 0.00006 -1.79216 D69 -1.85310 0.00001 0.00000 0.00004 0.00004 -1.85306 D70 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D71 2.63783 0.00000 0.00000 0.00014 0.00014 2.63797 D72 1.79198 0.00001 0.00000 0.00018 0.00018 1.79216 D73 -2.63805 0.00000 0.00000 0.00008 0.00008 -2.63797 D74 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D75 -1.93930 0.00000 0.00000 0.00006 0.00006 -1.93924 D76 1.20526 0.00000 0.00000 0.00001 0.00001 1.20527 D77 0.00985 0.00000 0.00000 0.00007 0.00007 0.00992 D78 -3.12877 0.00000 0.00000 0.00002 0.00002 -3.12875 D79 2.68165 0.00000 0.00000 -0.00006 -0.00006 2.68159 D80 -0.45697 0.00000 0.00000 -0.00011 -0.00011 -0.45709 D81 1.93927 0.00000 0.00000 -0.00003 -0.00003 1.93924 D82 -1.20521 0.00000 0.00000 -0.00006 -0.00006 -1.20527 D83 -0.00995 0.00000 0.00000 0.00003 0.00003 -0.00992 D84 3.12876 0.00000 0.00000 -0.00001 -0.00001 3.12875 D85 -2.68145 0.00000 0.00000 -0.00014 -0.00014 -2.68159 D86 0.45726 0.00000 0.00000 -0.00018 -0.00018 0.45709 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-5.320134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,9) 2.1703 -DE/DX = 0.0 ! ! R8 R(3,20) 1.1022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R10 R(4,16) 1.124 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1262 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R13 R(5,18) 1.124 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1262 -DE/DX = 0.0 ! ! R15 R(6,8) 2.1705 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1022 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4096 -DE/DX = 0.0 ! ! R18 R(7,12) 1.4096 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4101 -DE/DX = 0.0 ! ! R20 R(8,10) 1.4882 -DE/DX = 0.0 ! ! R21 R(8,14) 1.0926 -DE/DX = 0.0 ! ! R22 R(9,12) 1.4882 -DE/DX = 0.0 ! ! R23 R(9,15) 1.0926 -DE/DX = 0.0 ! ! R24 R(10,11) 1.2205 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1168 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.3949 -DE/DX = 0.0 ! ! A3 A(6,1,22) 120.7674 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1155 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.3954 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.7682 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6929 -DE/DX = 0.0 ! ! A8 A(2,3,9) 92.7353 -DE/DX = 0.0 ! ! A9 A(2,3,20) 120.4823 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.8052 -DE/DX = 0.0 ! ! A11 A(4,3,20) 115.8567 -DE/DX = 0.0 ! ! A12 A(9,3,20) 97.5541 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5176 -DE/DX = 0.0 ! ! A14 A(3,4,16) 110.2467 -DE/DX = 0.0 ! ! A15 A(3,4,17) 107.3142 -DE/DX = 0.0 ! ! A16 A(5,4,16) 110.0253 -DE/DX = 0.0 ! ! A17 A(5,4,17) 109.1566 -DE/DX = 0.0 ! ! A18 A(16,4,17) 106.2853 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5169 -DE/DX = 0.0 ! ! A20 A(4,5,18) 110.0258 -DE/DX = 0.0 ! ! A21 A(4,5,19) 109.1564 -DE/DX = 0.0 ! ! A22 A(6,5,18) 110.2461 -DE/DX = 0.0 ! ! A23 A(6,5,19) 107.3156 -DE/DX = 0.0 ! ! A24 A(18,5,19) 106.285 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6959 -DE/DX = 0.0 ! ! A26 A(1,6,8) 92.7338 -DE/DX = 0.0 ! ! A27 A(1,6,23) 120.4817 -DE/DX = 0.0 ! ! A28 A(5,6,8) 99.7981 -DE/DX = 0.0 ! ! A29 A(5,6,23) 115.8575 -DE/DX = 0.0 ! ! A30 A(8,6,23) 97.5543 -DE/DX = 0.0 ! ! A31 A(10,7,12) 107.9169 -DE/DX = 0.0 ! ! A32 A(6,8,9) 107.4369 -DE/DX = 0.0 ! ! A33 A(6,8,10) 99.5944 -DE/DX = 0.0 ! ! A34 A(6,8,14) 89.6144 -DE/DX = 0.0 ! ! A35 A(9,8,10) 106.985 -DE/DX = 0.0 ! ! A36 A(9,8,14) 125.9836 -DE/DX = 0.0 ! ! A37 A(10,8,14) 120.4123 -DE/DX = 0.0 ! ! A38 A(3,9,8) 107.4402 -DE/DX = 0.0 ! ! A39 A(3,9,12) 99.5936 -DE/DX = 0.0 ! ! A40 A(3,9,15) 89.6275 -DE/DX = 0.0 ! ! A41 A(8,9,12) 106.9862 -DE/DX = 0.0 ! ! A42 A(8,9,15) 125.9799 -DE/DX = 0.0 ! ! A43 A(12,9,15) 120.406 -DE/DX = 0.0 ! ! A44 A(7,10,8) 109.052 -DE/DX = 0.0 ! ! A45 A(7,10,11) 116.0986 -DE/DX = 0.0 ! ! A46 A(8,10,11) 134.8492 -DE/DX = 0.0 ! ! A47 A(7,12,9) 109.0512 -DE/DX = 0.0 ! ! A48 A(7,12,13) 116.0994 -DE/DX = 0.0 ! ! A49 A(9,12,13) 134.8492 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 170.3476 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -170.3474 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3582 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -68.5482 -DE/DX = 0.0 ! ! D7 D(2,1,6,23) -168.9663 -DE/DX = 0.0 ! ! D8 D(22,1,6,5) -155.3315 -DE/DX = 0.0 ! ! D9 D(22,1,6,8) 101.762 -DE/DX = 0.0 ! ! D10 D(22,1,6,23) 1.344 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.3629 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 68.5521 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 168.9709 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 155.3274 -DE/DX = 0.0 ! ! D15 D(21,2,3,9) -101.7575 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) -1.3387 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.8878 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 156.8445 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -87.811 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -65.9883 -DE/DX = 0.0 ! ! D21 D(9,3,4,16) 57.9685 -DE/DX = 0.0 ! ! D22 D(9,3,4,17) 173.313 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) -169.4037 -DE/DX = 0.0 ! ! D24 D(20,3,4,16) -45.4469 -DE/DX = 0.0 ! ! D25 D(20,3,4,17) 69.8976 -DE/DX = 0.0 ! ! D26 D(2,3,9,8) -59.3699 -DE/DX = 0.0 ! ! D27 D(2,3,9,12) -170.695 -DE/DX = 0.0 ! ! D28 D(2,3,9,15) 68.4935 -DE/DX = 0.0 ! ! D29 D(4,3,9,8) 61.3955 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -49.9296 -DE/DX = 0.0 ! ! D31 D(4,3,9,15) -170.7411 -DE/DX = 0.0 ! ! D32 D(20,3,9,8) 179.3895 -DE/DX = 0.0 ! ! D33 D(20,3,9,12) 68.0644 -DE/DX = 0.0 ! ! D34 D(20,3,9,15) -52.7471 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0091 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) 124.067 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -119.665 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -124.0862 -DE/DX = 0.0 ! ! D39 D(16,4,5,18) -0.01 -DE/DX = 0.0 ! ! D40 D(16,4,5,19) 116.2579 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 119.6457 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) -116.2782 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) -0.0102 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.8733 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 65.9975 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 169.4096 -DE/DX = 0.0 ! ! D47 D(18,5,6,1) -156.8297 -DE/DX = 0.0 ! ! D48 D(18,5,6,8) -57.9589 -DE/DX = 0.0 ! ! D49 D(18,5,6,23) 45.4531 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 87.8257 -DE/DX = 0.0 ! ! D51 D(19,5,6,8) -173.3035 -DE/DX = 0.0 ! ! D52 D(19,5,6,23) -69.8914 -DE/DX = 0.0 ! ! D53 D(1,6,8,9) 59.365 -DE/DX = 0.0 ! ! D54 D(1,6,8,10) 170.6882 -DE/DX = 0.0 ! ! D55 D(1,6,8,14) -68.4963 -DE/DX = 0.0 ! ! D56 D(5,6,8,9) -61.402 -DE/DX = 0.0 ! ! D57 D(5,6,8,10) 49.9212 -DE/DX = 0.0 ! ! D58 D(5,6,8,14) 170.7367 -DE/DX = 0.0 ! ! D59 D(23,6,8,9) -179.3953 -DE/DX = 0.0 ! ! D60 D(23,6,8,10) -68.0721 -DE/DX = 0.0 ! ! D61 D(23,6,8,14) 52.7434 -DE/DX = 0.0 ! ! D62 D(12,7,10,8) -0.9212 -DE/DX = 0.0 ! ! D63 D(12,7,10,11) 178.9445 -DE/DX = 0.0 ! ! D64 D(10,7,12,9) 0.9233 -DE/DX = 0.0 ! ! D65 D(10,7,12,13) -178.9463 -DE/DX = 0.0 ! ! D66 D(6,8,9,3) 0.0025 -DE/DX = 0.0 ! ! D67 D(6,8,9,12) 106.1803 -DE/DX = 0.0 ! ! D68 D(6,8,9,15) -102.6863 -DE/DX = 0.0 ! ! D69 D(10,8,9,3) -106.1745 -DE/DX = 0.0 ! ! D70 D(10,8,9,12) 0.0033 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) 151.1367 -DE/DX = 0.0 ! ! D72 D(14,8,9,3) 102.6729 -DE/DX = 0.0 ! ! D73 D(14,8,9,12) -151.1493 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) -0.0159 -DE/DX = 0.0 ! ! D75 D(6,8,10,7) -111.114 -DE/DX = 0.0 ! ! D76 D(6,8,10,11) 69.0561 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) 0.5645 -DE/DX = 0.0 ! ! D78 D(9,8,10,11) -179.2654 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) 153.6472 -DE/DX = 0.0 ! ! D80 D(14,8,10,11) -26.1827 -DE/DX = 0.0 ! ! D81 D(3,9,12,7) 111.112 -DE/DX = 0.0 ! ! D82 D(3,9,12,13) -69.0532 -DE/DX = 0.0 ! ! D83 D(8,9,12,7) -0.5702 -DE/DX = 0.0 ! ! D84 D(8,9,12,13) 179.2646 -DE/DX = 0.0 ! ! D85 D(15,9,12,7) -153.6357 -DE/DX = 0.0 ! ! D86 D(15,9,12,13) 26.1991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RAM1|ZDO|C10H10O3|LKB110|05-Feb-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||TS2_opt_berney _SE_AM1||0,1|C,-0.4453000144,-0.0733789638,0.0383231795|C,-0.416434231 3,-1.4691319731,0.0825011204|C,-0.8399422224,-2.1711637392,-1.04537338 86|C,-1.9450780965,-1.6256121472,-1.8823089308|C,-1.9764596049,-0.1046 218315,-1.9305348786|C,-0.8959683067,0.5378861085,-1.1310965412|O,0.15 80626086,-0.89987964,-4.3819617985|C,0.837833421,-0.1130669567,-2.2629 589438|C,0.8669228816,-1.5221871646,-2.2182788367|C,0.3980661706,0.269 4814829,-3.6322549625|O,0.2137089205,1.32698616,-4.2131184568|C,0.4451 719244,-2.0085131074,-3.5600487911|O,0.3053795376,-3.107388149,-4.0725 318893|H,1.4654365177,0.5609340593,-1.6751157807|H,1.5212101677,-2.131 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B. White 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 Tue Feb 05 19:09:42 2013.