Entering Link 1 = C:\G09W\l1.exe PID= 3652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\endoopt.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; ---------- endoTS opt ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.42513 -0.08699 -0.35996 C -1.4743 -0.73874 0.43147 C -1.48906 1.96703 0.43702 C -2.42518 1.30972 -0.36044 H -3.03386 -0.64338 -1.08716 H -3.03369 1.86567 -1.08811 H -1.33021 3.05284 0.33346 H -1.31541 -1.82458 0.32829 C -1.085 1.37293 1.74207 H -0.07463 1.75835 2.04869 H -1.81282 1.74222 2.51806 C -1.08429 -0.14914 1.7423 H -0.07322 -0.53347 2.048 H -1.81078 -0.51897 2.51925 C 0.13221 -0.55163 -1.76039 C 0.45022 -0.0607 -0.39103 C 0.42772 1.35305 -0.45123 C 0.07206 1.72554 -1.84745 O -0.11118 0.55069 -2.60459 H 1.06856 -0.66113 0.28046 H 1.01153 2.03503 0.17149 O 0.03331 -1.65409 -2.27475 O -0.0837 2.77879 -2.44432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3983 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4893 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4891 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4152 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.7957 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9942 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3832 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.2782 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.4538 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 103.8623 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 115.7628 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 98.1936 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 88.7373 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.4896 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.6761 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 102.8535 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.8531 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 96.3976 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 90.3489 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1104 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3904 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7777 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.2443 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.3115 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5186 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2916 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0253 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1547 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.306 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.851 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.9561 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0228 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1595 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2809 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.2565 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.6389 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.1017 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 93.1747 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 108.0518 calculate D2E/DX2 analytically ! ! A36 A(2,16,20) 95.5047 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.6688 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.3223 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.7409 calculate D2E/DX2 analytically ! ! A40 A(3,17,16) 105.9901 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 95.7806 calculate D2E/DX2 analytically ! ! A42 A(3,17,21) 93.5105 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 107.0826 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 126.215 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4114 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.049 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.8508 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.1 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.917 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.0262 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.7829 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -60.7221 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.5994 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -154.5916 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 108.9034 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.6687 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.6756 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3604 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0161 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -34.2472 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -157.7443 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 86.7679 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.4781 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 45.9809 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.5069 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 70.9874 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -52.5097 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -167.9975 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -57.1859 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 51.4909 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) -178.0717 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,15) 66.8847 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) 175.5615 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,20) -54.0011 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,15) -177.2625 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) -68.5857 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,20) 61.8518 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 168.978 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.3273 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -34.3933 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 155.3014 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 63.4932 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -106.812 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 156.8999 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -87.7508 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.9443 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -45.4247 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.9246 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.3802 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 51.8585 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 167.2078 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -72.0971 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -57.9613 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 51.6808 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,21) 172.7424 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) 178.7219 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,18) -71.636 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,21) 49.4256 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 62.6506 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,18) 172.2927 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,21) -66.6457 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) 0.6133 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 124.0161 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.7206 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -123.4612 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0584 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2048 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 120.264 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3332 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0699 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,2) 108.2763 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -1.6355 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.4593 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,2) -71.0581 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 179.0301 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 27.2063 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 1.5703 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -178.9571 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,3) 3.3164 calculate D2E/DX2 analytically ! ! D71 D(2,16,17,18) -98.0844 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,21) 110.102 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,3) 102.4298 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 1.029 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -150.7846 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,3) -107.7135 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 150.8857 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) -0.9278 calculate D2E/DX2 analytically ! ! D79 D(3,17,18,19) -108.8165 calculate D2E/DX2 analytically ! ! D80 D(3,17,18,23) 71.3461 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) -0.1071 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -179.9445 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.6686 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -26.1688 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.9202 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 178.9514 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425129 -0.086993 -0.359962 2 6 0 -1.474296 -0.738737 0.431472 3 6 0 -1.489058 1.967031 0.437020 4 6 0 -2.425182 1.309725 -0.360440 5 1 0 -3.033865 -0.643380 -1.087158 6 1 0 -3.033695 1.865672 -1.088115 7 1 0 -1.330211 3.052840 0.333458 8 1 0 -1.315412 -1.824576 0.328291 9 6 0 -1.085003 1.372929 1.742073 10 1 0 -0.074635 1.758351 2.048693 11 1 0 -1.812821 1.742217 2.518062 12 6 0 -1.084286 -0.149135 1.742295 13 1 0 -0.073225 -0.533472 2.048002 14 1 0 -1.810785 -0.518970 2.519254 15 6 0 0.132213 -0.551635 -1.760395 16 6 0 0.450220 -0.060703 -0.391027 17 6 0 0.427722 1.353049 -0.451227 18 6 0 0.072056 1.725542 -1.847455 19 8 0 -0.111184 0.550687 -2.604590 20 1 0 1.068555 -0.661133 0.280463 21 1 0 1.011531 2.035033 0.171492 22 8 0 0.033311 -1.654088 -2.274754 23 8 0 -0.083702 2.778786 -2.444320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398292 0.000000 3 C 2.393830 2.705814 0.000000 4 C 1.396718 2.393220 1.394389 0.000000 5 H 1.099518 2.178895 3.394671 2.170998 0.000000 6 H 2.171050 3.394674 2.173066 1.099489 2.509052 7 H 3.396797 3.795580 1.102243 2.172304 4.310757 8 H 2.173559 1.102242 3.797138 3.395553 2.520277 9 C 2.888920 2.515623 1.489759 2.494120 3.983480 10 H 3.838194 3.287842 2.154444 3.395623 4.935475 11 H 3.464672 3.259385 2.118041 2.974527 4.492175 12 C 2.494235 1.489294 2.519076 2.889251 3.471446 13 H 3.395451 2.149024 3.294292 3.837925 4.313548 14 H 2.975552 2.126113 3.258743 3.466157 3.810198 15 C 2.952473 2.723997 3.714946 3.459017 3.238165 16 C 2.875637 2.200000 2.925434 3.185427 3.600411 17 C 3.197000 2.961824 2.200000 2.854677 4.046322 18 C 3.425471 3.695590 2.777448 2.936037 3.979521 19 O 3.286233 3.569084 3.627114 3.311636 3.502921 20 H 3.598000 2.548513 3.670577 4.062171 4.324413 21 H 4.073827 3.733728 2.515566 3.552466 5.012316 22 O 3.488000 3.230233 4.773241 4.300346 3.440855 23 O 4.247295 4.751516 3.306976 3.461679 4.717687 6 7 8 9 10 6 H 0.000000 7 H 2.516366 0.000000 8 H 4.310062 4.877441 0.000000 9 C 3.471334 2.205997 3.503699 0.000000 10 H 4.313597 2.488816 4.163734 1.124015 0.000000 11 H 3.809237 2.592902 4.214798 1.126167 1.800516 12 C 3.983825 3.506843 2.204525 1.522064 2.179857 13 H 4.935130 4.169090 2.483422 2.179828 2.291824 14 H 4.493900 4.215031 2.598138 2.170265 2.902040 15 C 4.039591 4.417594 2.842289 4.177660 4.459593 16 C 4.041598 3.659093 2.597331 2.993715 3.088149 17 C 3.556657 2.568140 3.707219 2.664451 2.581905 18 C 3.200300 2.912808 4.388881 3.787853 3.899046 19 O 3.545412 4.047088 3.961544 4.529667 4.807580 20 H 5.008613 4.421593 2.653147 3.303260 3.207401 21 H 4.240181 2.558499 4.509527 2.701955 2.186365 22 O 4.816985 5.551318 2.936659 5.152510 5.508955 23 O 3.372762 3.056949 5.513205 4.528236 4.607444 11 12 13 14 15 11 H 0.000000 12 C 2.170205 0.000000 13 H 2.902742 1.124018 0.000000 14 H 2.261188 1.126163 1.800390 0.000000 15 C 5.229733 3.729707 3.813977 4.700181 0.000000 16 C 4.103008 2.629371 2.538970 3.713744 1.489064 17 C 3.740075 3.058474 3.171129 4.164028 2.330036 18 C 4.755079 4.211632 4.505423 5.258428 2.279634 19 O 5.527827 4.509111 4.777390 5.503325 1.409617 20 H 4.368669 2.652135 2.108116 3.650068 2.248072 21 H 3.683625 3.410346 3.360834 4.472179 3.346078 22 O 6.157449 4.432899 4.466918 5.260390 1.220553 23 O 5.356264 5.205923 5.581409 6.204440 3.406769 16 17 18 19 20 16 C 0.000000 17 C 1.415212 0.000000 18 C 2.335564 1.488187 0.000000 19 O 2.364071 2.360334 1.409651 0.000000 20 H 1.092590 2.236732 3.349218 3.344222 0.000000 21 H 2.241340 1.092571 2.248231 3.342215 2.698970 22 O 2.502222 3.538882 3.406756 2.233988 2.930328 23 O 3.544542 2.503338 1.220587 2.234025 4.537090 21 22 23 21 H 0.000000 22 O 4.533282 0.000000 23 O 2.931753 4.437659 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898392 0.635241 1.522366 2 6 0 -1.242270 1.332792 0.360303 3 6 0 -1.264963 -1.371406 0.269603 4 6 0 -0.904025 -0.760481 1.469943 5 1 0 -0.471797 1.157411 2.390869 6 1 0 -0.481719 -1.349846 2.296492 7 1 0 -1.111360 -2.453182 0.124328 8 1 0 -1.079595 2.421108 0.296722 9 6 0 -2.298117 -0.739659 -0.598077 10 1 0 -2.178142 -1.085783 -1.660722 11 1 0 -3.301536 -1.117845 -0.254017 12 6 0 -2.291442 0.781337 -0.541434 13 1 0 -2.167019 1.204422 -1.575327 14 1 0 -3.292023 1.141802 -0.171102 15 6 0 1.407535 1.156951 -0.246141 16 6 0 0.276393 0.702841 -1.101485 17 6 0 0.316506 -0.711775 -1.110194 18 6 0 1.453526 -1.122216 -0.242194 19 8 0 2.079903 0.031386 0.271588 20 1 0 -0.090278 1.335913 -1.912982 21 1 0 -0.024758 -1.362254 -1.918976 22 8 0 1.844581 2.245587 0.090924 23 8 0 1.934230 -2.191160 0.098561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198430 0.8840699 0.6775695 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 469.6339798022 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) = -0.470254227209E-01 A.U. after 17 cycles Convg = 0.3850D-08 -V/T = 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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=1.29D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.69D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=7.06D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.96D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.07D-05 Max=5.31D-04 LinEq1: Iter= 5 NonCon= 45 RMS=7.51D-06 Max=1.17D-04 LinEq1: Iter= 6 NonCon= 12 RMS=1.66D-06 Max=2.45D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.30D-07 Max=4.33D-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 -- -1.55160 -1.45583 -1.44165 -1.36663 -1.23382 Alpha occ. eigenvalues -- -1.18974 -1.17838 -0.97132 -0.89172 -0.86733 Alpha occ. eigenvalues -- -0.83170 -0.81172 -0.68165 -0.65884 -0.64596 Alpha occ. eigenvalues -- -0.64399 -0.63203 -0.59851 -0.58597 -0.56917 Alpha occ. eigenvalues -- -0.55386 -0.54670 -0.54330 -0.52763 -0.52327 Alpha occ. eigenvalues -- -0.47459 -0.47061 -0.45690 -0.45280 -0.44329 Alpha occ. eigenvalues -- -0.42894 -0.42421 -0.37346 -0.34082 Alpha virt. eigenvalues -- -0.04107 -0.02056 0.02951 0.05417 0.06729 Alpha virt. eigenvalues -- 0.06838 0.09222 0.10569 0.11669 0.11870 Alpha virt. eigenvalues -- 0.11896 0.12936 0.13515 0.13575 0.14289 Alpha virt. eigenvalues -- 0.14331 0.14683 0.15138 0.15331 0.15571 Alpha virt. eigenvalues -- 0.15976 0.16400 0.17588 0.18330 0.19217 Alpha virt. eigenvalues -- 0.19665 0.22847 0.23201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102723 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099210 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140691 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847189 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847565 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861073 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859538 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137828 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.911514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.903581 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135853 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.912176 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.904193 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.682417 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.194880 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.198960 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.681296 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.259004 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825247 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.824984 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266892 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264953 Mulliken atomic charges: 1 1 C -0.138236 2 C -0.102723 3 C -0.099210 4 C -0.140691 5 H 0.152811 6 H 0.152435 7 H 0.138927 8 H 0.140462 9 C -0.137828 10 H 0.088486 11 H 0.096419 12 C -0.135853 13 H 0.087824 14 H 0.095807 15 C 0.317583 16 C -0.194880 17 C -0.198960 18 C 0.318704 19 O -0.259004 20 H 0.174753 21 H 0.175016 22 O -0.266892 23 O -0.264953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014576 2 C 0.037739 3 C 0.039717 4 C 0.011745 9 C 0.047076 12 C 0.047779 15 C 0.317583 16 C -0.020127 17 C -0.023944 18 C 0.318704 19 O -0.259004 22 O -0.266892 23 O -0.264953 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.138236 2 C -0.102723 3 C -0.099210 4 C -0.140691 5 H 0.152811 6 H 0.152435 7 H 0.138927 8 H 0.140462 9 C -0.137828 10 H 0.088486 11 H 0.096419 12 C -0.135853 13 H 0.087824 14 H 0.095807 15 C 0.317583 16 C -0.194880 17 C -0.198960 18 C 0.318704 19 O -0.259004 20 H 0.174753 21 H 0.175016 22 O -0.266892 23 O -0.264953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014576 2 C 0.037739 3 C 0.039717 4 C 0.011745 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.047076 10 H 0.000000 11 H 0.000000 12 C 0.047779 13 H 0.000000 14 H 0.000000 15 C 0.317583 16 C -0.020127 17 C -0.023944 18 C 0.318704 19 O -0.259004 20 H 0.000000 21 H 0.000000 22 O -0.266892 23 O -0.264953 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4424 Y= -0.1229 Z= -2.1434 Tot= 5.8506 N-N= 4.696339798022D+02 E-N=-8.415029519420D+02 KE=-4.712317917074D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.585 -0.644 117.253 -2.186 0.298 78.464 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 0.011868255 -0.006344422 0.002565499 2 6 -0.006518009 0.000663768 0.002557871 3 6 -0.001811764 0.001045233 0.002354671 4 6 0.007729173 0.005396015 0.001594080 5 1 0.000069797 -0.000566754 -0.000233405 6 1 -0.000263478 0.000447524 -0.000523964 7 1 -0.000450367 -0.000270610 -0.001077161 8 1 0.000657061 0.000514398 -0.001822051 9 6 -0.000474328 0.000791323 0.002759157 10 1 -0.001131124 -0.000351247 0.000301159 11 1 -0.000134733 -0.000254113 0.000332511 12 6 0.000155170 0.000097722 0.003055388 13 1 -0.001286110 0.000291309 0.001631840 14 1 -0.000319499 0.000116961 -0.000358154 15 6 -0.001800966 0.000083389 -0.000043117 16 6 0.002256474 0.013822097 -0.012305383 17 6 -0.001554143 -0.013497560 -0.004386668 18 6 -0.000262606 -0.001139783 -0.000676308 19 8 0.001067111 0.000201089 0.000921156 20 1 -0.004834427 -0.000800063 0.002090130 21 1 -0.004113211 0.000199773 0.001889340 22 8 0.000758299 -0.000867007 -0.000625954 23 8 0.000393428 0.000420958 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.013822097 RMS 0.003765766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010612288 RMS 0.002164848 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 --- -0.06348 0.00146 0.00504 0.00837 0.01043 Eigenvalues --- 0.01119 0.01192 0.01219 0.01782 0.01893 Eigenvalues --- 0.02185 0.02393 0.02459 0.03038 0.03195 Eigenvalues --- 0.03340 0.03463 0.03559 0.03707 0.03866 Eigenvalues --- 0.03871 0.04387 0.04499 0.04698 0.04979 Eigenvalues --- 0.05804 0.07218 0.07701 0.07970 0.08195 Eigenvalues --- 0.09384 0.10935 0.11074 0.11690 0.12549 Eigenvalues --- 0.13213 0.14386 0.16741 0.17264 0.24942 Eigenvalues --- 0.30748 0.31422 0.31588 0.32113 0.33623 Eigenvalues --- 0.34527 0.35224 0.35285 0.35550 0.36316 Eigenvalues --- 0.37224 0.37738 0.38873 0.39511 0.40055 Eigenvalues --- 0.40765 0.44837 0.49458 0.52844 0.60556 Eigenvalues --- 0.66945 1.17512 1.18370 Eigenvectors required to have negative eigenvalues: R6 R10 R20 D75 R2 1 0.57895 0.57225 -0.14464 -0.13487 0.12584 D77 R1 R7 D5 D32 1 0.12411 -0.12208 -0.11929 -0.11357 0.11189 RFO step: Lambda0=5.416101358D-05 Lambda=-7.70519950D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05682297 RMS(Int)= 0.00145033 Iteration 2 RMS(Cart)= 0.00199880 RMS(Int)= 0.00078291 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00078290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64239 -0.01061 0.00000 -0.01600 -0.01627 2.62612 R2 2.63941 0.00290 0.00000 0.00529 0.00521 2.64462 R3 2.07779 0.00040 0.00000 0.00227 0.00227 2.08005 R4 2.08293 -0.00024 0.00000 0.00013 0.00013 2.08306 R5 2.81436 0.00382 0.00000 0.00207 0.00175 2.81611 R6 4.15740 0.00007 0.00000 -0.05055 -0.05046 4.10693 R7 2.63501 -0.00770 0.00000 -0.00947 -0.00928 2.62574 R8 2.08294 -0.00023 0.00000 0.00005 0.00005 2.08298 R9 2.81524 0.00271 0.00000 0.00105 0.00085 2.81609 R10 4.15740 -0.00058 0.00000 -0.03990 -0.03955 4.11785 R11 2.07773 0.00072 0.00000 0.00226 0.00226 2.07999 R12 2.12408 -0.00106 0.00000 -0.00280 -0.00280 2.12128 R13 2.12815 0.00023 0.00000 -0.00015 -0.00015 2.12800 R14 2.87628 0.00060 0.00000 0.00234 0.00170 2.87799 R15 2.12409 -0.00081 0.00000 -0.00265 -0.00265 2.12143 R16 2.12814 -0.00008 0.00000 -0.00056 -0.00056 2.12758 R17 2.81392 0.00067 0.00000 0.00118 0.00128 2.81520 R18 2.66379 -0.00129 0.00000 -0.00108 -0.00156 2.66223 R19 2.30651 0.00099 0.00000 -0.00015 -0.00015 2.30637 R20 2.67436 -0.00962 0.00000 -0.01939 -0.01813 2.65624 R21 2.06470 -0.00101 0.00000 -0.00077 -0.00077 2.06393 R22 2.81227 0.00039 0.00000 0.00324 0.00346 2.81572 R23 2.06466 -0.00100 0.00000 -0.00051 -0.00051 2.06415 R24 2.66385 -0.00119 0.00000 -0.00134 -0.00174 2.66211 R25 2.30658 0.00031 0.00000 -0.00022 -0.00022 2.30635 A1 2.05592 0.00183 0.00000 0.00912 0.00747 2.06339 A2 2.11175 -0.00138 0.00000 -0.00345 -0.00266 2.10908 A3 2.10108 -0.00034 0.00000 -0.00326 -0.00255 2.09853 A4 2.09925 0.00022 0.00000 -0.00414 -0.00643 2.09282 A5 2.08486 -0.00023 0.00000 0.01169 0.01386 2.09872 A6 1.81274 -0.00716 0.00000 -0.10492 -0.10644 1.70630 A7 2.02044 0.00031 0.00000 0.00885 0.00815 2.02859 A8 1.71380 0.00004 0.00000 -0.00570 -0.00683 1.70698 A9 1.54876 0.00699 0.00000 0.08062 0.08124 1.63000 A10 2.10294 0.00029 0.00000 -0.00500 -0.00560 2.09734 A11 2.08874 -0.00019 0.00000 0.01019 0.01203 2.10077 A12 1.79513 -0.00731 0.00000 -0.10401 -0.10482 1.69031 A13 2.02202 0.00005 0.00000 0.00442 0.00291 2.02492 A14 1.68246 0.00089 0.00000 0.02181 0.02123 1.70369 A15 1.57689 0.00655 0.00000 0.06491 0.06506 1.64195 A16 2.06142 0.00018 0.00000 0.00240 0.00125 2.06267 A17 2.10121 0.00009 0.00000 -0.00257 -0.00203 2.09918 A18 2.10797 -0.00022 0.00000 0.00099 0.00153 2.10950 A19 1.92413 0.00084 0.00000 -0.00448 -0.00417 1.91996 A20 1.87294 0.00004 0.00000 0.00208 0.00243 1.87537 A21 1.98127 -0.00067 0.00000 0.00302 0.00195 1.98322 A22 1.85514 -0.00023 0.00000 0.00317 0.00301 1.85815 A23 1.92030 -0.00083 0.00000 -0.00224 -0.00206 1.91825 A24 1.90511 0.00090 0.00000 -0.00138 -0.00093 1.90418 A25 1.97756 -0.00096 0.00000 0.00339 0.00218 1.97975 A26 1.91726 0.00136 0.00000 0.00223 0.00266 1.91992 A27 1.88419 -0.00013 0.00000 -0.00572 -0.00540 1.87879 A28 1.92026 -0.00090 0.00000 -0.00272 -0.00252 1.91774 A29 1.90519 0.00116 0.00000 -0.00046 0.00006 1.90525 A30 1.85495 -0.00048 0.00000 0.00321 0.00303 1.85799 A31 1.90689 -0.00082 0.00000 -0.00481 -0.00446 1.90243 A32 2.34989 0.00042 0.00000 0.00225 0.00202 2.35192 A33 2.02636 0.00041 0.00000 0.00270 0.00248 2.02884 A34 1.62621 0.00115 0.00000 0.08058 0.08052 1.70672 A35 1.88586 0.00043 0.00000 -0.00377 -0.00517 1.88068 A36 1.66687 -0.00268 0.00000 -0.09944 -0.09938 1.56749 A37 1.86172 0.00163 0.00000 0.00707 0.00685 1.86858 A38 2.10002 -0.00042 0.00000 0.00418 0.00572 2.10574 A39 2.19459 -0.00040 0.00000 0.01097 0.00860 2.20320 A40 1.84988 0.00179 0.00000 0.02128 0.02065 1.87053 A41 1.67169 0.00115 0.00000 0.06602 0.06520 1.73689 A42 1.63207 -0.00298 0.00000 -0.08581 -0.08535 1.54671 A43 1.86894 0.00038 0.00000 -0.00100 -0.00167 1.86727 A44 2.20287 -0.00021 0.00000 0.00608 0.00555 2.20842 A45 2.10158 0.00007 0.00000 0.00146 0.00263 2.10420 A46 1.90326 0.00006 0.00000 -0.00075 -0.00019 1.90307 A47 2.35359 -0.00037 0.00000 -0.00158 -0.00187 2.35172 A48 2.02633 0.00031 0.00000 0.00232 0.00203 2.02836 A49 1.88351 -0.00123 0.00000 -0.00007 -0.00021 1.88329 D1 -2.95006 0.00103 0.00000 0.00275 0.00265 -2.94741 D2 0.62453 0.00017 0.00000 -0.04227 -0.04241 0.58212 D3 -1.05980 -0.00380 0.00000 -0.07930 -0.07805 -1.13785 D4 0.01046 0.00167 0.00000 0.01738 0.01706 0.02752 D5 -2.69813 0.00081 0.00000 -0.02764 -0.02800 -2.72614 D6 1.90072 -0.00316 0.00000 -0.06467 -0.06365 1.83708 D7 -0.01167 0.00011 0.00000 0.00818 0.00833 -0.00334 D8 2.96140 0.00041 0.00000 0.01369 0.01357 2.97497 D9 -2.97335 -0.00041 0.00000 -0.00633 -0.00596 -2.97931 D10 -0.00028 -0.00011 0.00000 -0.00081 -0.00073 -0.00101 D11 -0.59773 0.00030 0.00000 0.03802 0.03790 -0.55983 D12 -2.75316 0.00113 0.00000 0.03744 0.03760 -2.71555 D13 1.51439 0.00105 0.00000 0.03561 0.03559 1.54998 D14 2.95795 -0.00051 0.00000 -0.00185 -0.00198 2.95597 D15 0.80252 0.00033 0.00000 -0.00243 -0.00227 0.80025 D16 -1.21312 0.00025 0.00000 -0.00426 -0.00428 -1.21740 D17 1.23896 -0.00396 0.00000 -0.03503 -0.03560 1.20337 D18 -0.91647 -0.00312 0.00000 -0.03561 -0.03589 -0.95236 D19 -2.93211 -0.00320 0.00000 -0.03744 -0.03790 -2.97001 D20 -0.99808 0.00069 0.00000 0.03416 0.03100 -0.96709 D21 0.89869 0.00291 0.00000 0.07028 0.06766 0.96634 D22 -3.10794 0.00127 0.00000 0.03037 0.03011 -3.07783 D23 1.16736 -0.00150 0.00000 -0.00833 -0.00901 1.15835 D24 3.06413 0.00073 0.00000 0.02779 0.02765 3.09177 D25 -0.94250 -0.00092 0.00000 -0.01212 -0.00990 -0.95239 D26 -3.09381 -0.00014 0.00000 0.01240 0.01216 -3.08166 D27 -1.19705 0.00209 0.00000 0.04852 0.04881 -1.14823 D28 1.07952 0.00044 0.00000 0.00861 0.01127 1.09078 D29 2.94922 -0.00088 0.00000 0.00075 0.00091 2.95013 D30 -0.02317 -0.00121 0.00000 -0.00443 -0.00400 -0.02716 D31 -0.60028 -0.00046 0.00000 0.02870 0.02878 -0.57150 D32 2.71052 -0.00079 0.00000 0.02352 0.02387 2.73439 D33 1.10817 0.00285 0.00000 0.04609 0.04508 1.15325 D34 -1.86422 0.00251 0.00000 0.04091 0.04017 -1.82405 D35 2.73842 -0.00123 0.00000 -0.03552 -0.03577 2.70265 D36 -1.53154 -0.00104 0.00000 -0.03293 -0.03301 -1.56456 D37 0.57499 -0.00029 0.00000 -0.03134 -0.03128 0.54371 D38 -0.79281 -0.00077 0.00000 -0.01105 -0.01106 -0.80387 D39 1.22041 -0.00058 0.00000 -0.00845 -0.00831 1.21210 D40 -2.95624 0.00017 0.00000 -0.00687 -0.00658 -2.96282 D41 0.90510 0.00343 0.00000 0.04529 0.04547 0.95057 D42 2.91833 0.00361 0.00000 0.04789 0.04822 2.96654 D43 -1.25833 0.00436 0.00000 0.04948 0.04995 -1.20838 D44 -1.01162 -0.00157 0.00000 -0.02316 -0.02264 -1.03426 D45 0.90200 -0.00040 0.00000 0.00271 0.00480 0.90680 D46 3.01492 -0.00065 0.00000 -0.00036 -0.00019 3.01473 D47 3.11929 -0.00010 0.00000 0.00415 0.00411 3.12340 D48 -1.25028 0.00106 0.00000 0.03002 0.03155 -1.21873 D49 0.86264 0.00082 0.00000 0.02695 0.02656 0.88920 D50 1.09346 -0.00105 0.00000 -0.00995 -0.01124 1.08222 D51 3.00708 0.00012 0.00000 0.01593 0.01620 3.02327 D52 -1.16319 -0.00013 0.00000 0.01285 0.01120 -1.15198 D53 0.01070 0.00000 0.00000 -0.00152 -0.00160 0.00910 D54 2.16449 0.00040 0.00000 0.00179 0.00153 2.16602 D55 -2.08952 -0.00002 0.00000 0.00385 0.00379 -2.08573 D56 -2.15480 0.00002 0.00000 0.00388 0.00403 -2.15077 D57 -0.00102 0.00042 0.00000 0.00718 0.00717 0.00615 D58 2.02816 0.00000 0.00000 0.00925 0.00943 2.03758 D59 2.09900 0.00025 0.00000 0.00212 0.00210 2.10110 D60 -2.03040 0.00065 0.00000 0.00542 0.00523 -2.02516 D61 -0.00122 0.00023 0.00000 0.00749 0.00749 0.00627 D62 1.88978 0.00156 0.00000 0.03831 0.03869 1.92847 D63 -0.02855 0.00044 0.00000 0.01384 0.01373 -0.01481 D64 -2.67837 -0.00094 0.00000 -0.02888 -0.02830 -2.70667 D65 -1.24020 0.00081 0.00000 0.02289 0.02309 -1.21711 D66 3.12466 -0.00031 0.00000 -0.00158 -0.00188 3.12279 D67 0.47484 -0.00169 0.00000 -0.04429 -0.04391 0.43093 D68 0.02741 -0.00031 0.00000 -0.01196 -0.01175 0.01566 D69 -3.12339 0.00029 0.00000 0.00027 0.00062 -3.12278 D70 0.05788 -0.00043 0.00000 -0.02039 -0.02071 0.03717 D71 -1.71190 -0.00250 0.00000 -0.10085 -0.10068 -1.81258 D72 1.92164 -0.00302 0.00000 -0.11445 -0.11478 1.80686 D73 1.78774 0.00161 0.00000 0.07040 0.06992 1.85766 D74 0.01796 -0.00045 0.00000 -0.01006 -0.01005 0.00791 D75 -2.63169 -0.00097 0.00000 -0.02366 -0.02415 -2.65584 D76 -1.87996 0.00314 0.00000 0.11354 0.11390 -1.76606 D77 2.63345 0.00107 0.00000 0.03308 0.03393 2.66738 D78 -0.01619 0.00055 0.00000 0.01948 0.01983 0.00363 D79 -1.89921 -0.00209 0.00000 -0.04294 -0.04299 -1.94220 D80 1.24523 -0.00163 0.00000 -0.03519 -0.03526 1.20997 D81 -0.00187 0.00031 0.00000 0.00324 0.00330 0.00143 D82 -3.14062 0.00078 0.00000 0.01099 0.01103 -3.12960 D83 2.68202 0.00070 0.00000 0.01751 0.01748 2.69950 D84 -0.45673 0.00116 0.00000 0.02527 0.02521 -0.43152 D85 -0.01606 -0.00002 0.00000 0.00545 0.00534 -0.01072 D86 3.12329 -0.00040 0.00000 -0.00067 -0.00079 3.12250 Item Value Threshold Converged? Maximum Force 0.010612 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.247055 0.001800 NO RMS Displacement 0.057141 0.001200 NO Predicted change in Energy=-4.480361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337109 -0.090797 -0.361063 2 6 0 -1.446353 -0.739006 0.486050 3 6 0 -1.469656 1.973785 0.482099 4 6 0 -2.347782 1.308633 -0.364731 5 1 0 -2.903129 -0.651421 -1.120603 6 1 0 -2.921260 1.857175 -1.127441 7 1 0 -1.318818 3.060961 0.380662 8 1 0 -1.281167 -1.824058 0.383776 9 6 0 -1.099865 1.382559 1.799077 10 1 0 -0.098607 1.770282 2.126539 11 1 0 -1.847766 1.750379 2.556325 12 6 0 -1.093207 -0.140382 1.804266 13 1 0 -0.090393 -0.516574 2.140575 14 1 0 -1.842200 -0.510662 2.558903 15 6 0 0.102093 -0.552420 -1.835048 16 6 0 0.394366 -0.070235 -0.456133 17 6 0 0.369384 1.334582 -0.496528 18 6 0 0.050417 1.724146 -1.898901 19 8 0 -0.112140 0.558995 -2.673833 20 1 0 0.969521 -0.685963 0.238808 21 1 0 0.921850 2.013788 0.156602 22 8 0 0.017720 -1.650202 -2.361659 23 8 0 -0.082774 2.785471 -2.486604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389684 0.000000 3 C 2.392884 2.712895 0.000000 4 C 1.399475 2.393580 1.389479 0.000000 5 H 1.100718 2.170530 3.393406 2.172916 0.000000 6 H 2.173284 3.393945 2.170569 1.100683 2.508671 7 H 3.394209 3.803568 1.102267 2.164494 4.306463 8 H 2.161941 1.102308 3.803789 3.392886 2.503796 9 C 2.892708 2.518955 1.490211 2.498965 3.989157 10 H 3.829187 3.286967 2.150668 3.387969 4.926857 11 H 3.484328 3.262546 2.120211 2.996285 4.516884 12 C 2.497679 1.490220 2.521813 2.894503 3.477332 13 H 3.389279 2.150711 3.294663 3.834546 4.308707 14 H 2.991224 2.122629 3.259507 3.480385 3.831990 15 C 2.887115 2.796425 3.771111 3.409873 3.090564 16 C 2.733207 2.173295 2.921109 3.070669 3.413616 17 C 3.061888 2.926112 2.179073 2.720484 3.878533 18 C 3.370348 3.741047 2.835860 2.877097 3.869431 19 O 3.274388 3.667396 3.715425 3.300303 3.415735 20 H 3.412897 2.429072 3.617048 3.917546 4.104462 21 H 3.913831 3.646203 2.413887 3.385192 4.833742 22 O 3.461119 3.329149 4.840715 4.282291 3.327031 23 O 4.227631 4.808114 3.375717 3.437100 4.651084 6 7 8 9 10 6 H 0.000000 7 H 2.508246 0.000000 8 H 4.304086 4.885165 0.000000 9 C 3.479548 2.208365 3.509749 0.000000 10 H 4.308516 2.490553 4.165927 1.122531 0.000000 11 H 3.838480 2.594402 4.221090 1.126087 1.801296 12 C 3.990854 3.510861 2.210857 1.522964 2.178009 13 H 4.932386 4.171940 2.492750 2.177696 2.286914 14 H 4.512223 4.216059 2.602104 2.170872 2.903405 15 C 3.930333 4.470446 2.907516 4.289022 4.596673 16 C 3.893449 3.666009 2.566857 3.070718 3.209474 17 C 3.391090 2.569022 3.671002 2.725949 2.699877 18 C 3.073062 2.976288 4.424193 3.887786 4.028463 19 O 3.459444 4.128662 4.049016 4.654115 4.950856 20 H 4.844829 4.392728 2.526237 3.315959 3.276823 21 H 4.054971 2.483419 4.431022 2.680206 2.231879 22 O 4.739471 5.612639 3.042161 5.268620 5.644215 23 O 3.281167 3.134472 5.560843 4.622737 4.723553 11 12 13 14 15 11 H 0.000000 12 C 2.170237 0.000000 13 H 2.898325 1.122614 0.000000 14 H 2.261050 1.125866 1.801073 0.000000 15 C 5.328132 3.852677 3.980441 4.805083 0.000000 16 C 4.173332 2.706880 2.679012 3.779768 1.489742 17 C 3.795860 3.099733 3.254610 4.199011 2.328917 18 C 4.842812 4.300906 4.621474 5.333703 2.278048 19 O 5.637938 4.637347 4.933137 5.614161 1.408794 20 H 4.386770 2.646350 2.183765 3.649568 2.251920 21 H 3.674075 3.378713 3.370982 4.447907 3.350238 22 O 6.263429 4.568221 4.644018 5.382358 1.220476 23 O 5.442218 5.290855 5.684571 6.278313 3.405910 16 17 18 19 20 16 C 0.000000 17 C 1.405619 0.000000 18 C 2.328022 1.490017 0.000000 19 O 2.360227 2.360944 1.408730 0.000000 20 H 1.092185 2.232372 3.350101 3.347146 0.000000 21 H 2.235360 1.092300 2.251307 3.346180 2.701423 22 O 2.503834 3.537133 3.406088 2.234919 2.932253 23 O 3.536316 2.503982 1.220469 2.234528 4.537185 21 22 23 21 H 0.000000 22 O 4.536949 0.000000 23 O 2.931092 4.438570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827077 0.658433 1.458465 2 6 0 -1.275132 1.348417 0.338469 3 6 0 -1.316555 -1.363440 0.275953 4 6 0 -0.846433 -0.740521 1.425566 5 1 0 -0.323806 1.186592 2.282690 6 1 0 -0.357888 -1.321135 2.222884 7 1 0 -1.181078 -2.448757 0.139107 8 1 0 -1.104367 2.434379 0.257166 9 6 0 -2.394761 -0.731729 -0.535921 10 1 0 -2.333176 -1.086938 -1.598987 11 1 0 -3.380067 -1.099232 -0.133199 12 6 0 -2.376645 0.790603 -0.495958 13 1 0 -2.312433 1.199111 -1.539634 14 1 0 -3.350011 1.160676 -0.067962 15 6 0 1.451720 1.143526 -0.246587 16 6 0 0.272847 0.702068 -1.043271 17 6 0 0.282228 -0.703506 -1.049467 18 6 0 1.461283 -1.134502 -0.246832 19 8 0 2.136440 0.007277 0.227538 20 1 0 -0.151232 1.348231 -1.814956 21 1 0 -0.128828 -1.353079 -1.825487 22 8 0 1.924308 2.225879 0.061203 23 8 0 1.943506 -2.212649 0.060745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2521983 0.8656574 0.6570591 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 469.0820313012 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) = -0.514256453316E-01 A.U. after 15 cycles Convg = 0.5699D-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 0.000439746 -0.001195126 0.000181812 2 6 -0.001916197 -0.001793613 0.002221281 3 6 -0.001474511 0.001543066 0.001445385 4 6 0.000374504 0.001303368 0.000682219 5 1 0.000289142 0.000043969 -0.000209635 6 1 0.000228709 -0.000034239 -0.000160288 7 1 -0.000272814 0.000124908 -0.000180046 8 1 0.000127818 -0.000175709 0.000062263 9 6 -0.000172848 -0.000130050 0.000070825 10 1 -0.000069178 0.000035749 0.000156869 11 1 -0.000025879 -0.000015437 -0.000017607 12 6 -0.000006507 0.000460408 -0.000020341 13 1 -0.000230803 -0.000093009 0.000482804 14 1 -0.000145314 0.000001387 -0.000135776 15 6 -0.000424441 -0.000185670 0.000310702 16 6 0.002614269 0.002551274 -0.003699791 17 6 0.001690582 -0.002522061 -0.002245425 18 6 0.000021308 0.000449093 0.000218873 19 8 0.000334152 0.000043355 -0.000075977 20 1 -0.000927610 -0.000527469 0.000532657 21 1 -0.000735020 0.000144471 0.000550876 22 8 0.000212087 -0.000202036 -0.000116586 23 8 0.000068806 0.000173372 -0.000055093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699791 RMS 0.000991535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002753582 RMS 0.000428790 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 --- -0.06231 0.00147 0.00501 0.00835 0.01042 Eigenvalues --- 0.01114 0.01206 0.01221 0.01781 0.01888 Eigenvalues --- 0.02180 0.02458 0.02480 0.03055 0.03149 Eigenvalues --- 0.03440 0.03545 0.03558 0.03707 0.03864 Eigenvalues --- 0.03870 0.04381 0.04652 0.04706 0.04968 Eigenvalues --- 0.05795 0.07216 0.07693 0.07969 0.08170 Eigenvalues --- 0.09338 0.10933 0.11073 0.11683 0.12398 Eigenvalues --- 0.13192 0.14368 0.16734 0.17242 0.24905 Eigenvalues --- 0.30736 0.31422 0.31587 0.32111 0.33622 Eigenvalues --- 0.34521 0.35223 0.35283 0.35548 0.36314 Eigenvalues --- 0.37223 0.37734 0.38872 0.39491 0.40048 Eigenvalues --- 0.40755 0.44809 0.49453 0.52809 0.60533 Eigenvalues --- 0.66948 1.17511 1.18370 Eigenvectors required to have negative eigenvalues: R6 R10 R20 D75 D77 1 0.56585 0.56502 -0.14632 -0.14144 0.13336 R2 D5 R1 D32 R7 1 0.12671 -0.12241 -0.12082 0.11986 -0.11821 RFO step: Lambda0=1.735859295D-04 Lambda=-3.53756487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02337478 RMS(Int)= 0.00023252 Iteration 2 RMS(Cart)= 0.00037467 RMS(Int)= 0.00008382 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62612 -0.00037 0.00000 0.00580 0.00575 2.63187 R2 2.64462 0.00125 0.00000 -0.00397 -0.00394 2.64068 R3 2.08005 -0.00003 0.00000 -0.00012 -0.00012 2.07994 R4 2.08306 0.00019 0.00000 0.00017 0.00017 2.08323 R5 2.81611 0.00044 0.00000 0.00049 0.00051 2.81662 R6 4.10693 0.00275 0.00000 -0.02836 -0.02835 4.07859 R7 2.62574 -0.00074 0.00000 0.00599 0.00606 2.63180 R8 2.08298 0.00010 0.00000 0.00014 0.00014 2.08312 R9 2.81609 0.00036 0.00000 0.00028 0.00022 2.81631 R10 4.11785 0.00238 0.00000 -0.02187 -0.02186 4.09599 R11 2.07999 -0.00003 0.00000 -0.00003 -0.00003 2.07996 R12 2.12128 0.00000 0.00000 -0.00010 -0.00010 2.12118 R13 2.12800 0.00000 0.00000 0.00006 0.00006 2.12805 R14 2.87799 0.00037 0.00000 -0.00022 -0.00028 2.87770 R15 2.12143 -0.00003 0.00000 -0.00012 -0.00012 2.12132 R16 2.12758 0.00001 0.00000 0.00025 0.00025 2.12783 R17 2.81520 -0.00007 0.00000 -0.00057 -0.00053 2.81467 R18 2.66223 0.00022 0.00000 -0.00003 -0.00006 2.66218 R19 2.30637 0.00022 0.00000 0.00011 0.00011 2.30647 R20 2.65624 -0.00077 0.00000 0.00566 0.00575 2.66198 R21 2.06393 0.00015 0.00000 0.00129 0.00129 2.06522 R22 2.81572 -0.00009 0.00000 -0.00179 -0.00179 2.81393 R23 2.06415 0.00005 0.00000 0.00081 0.00081 2.06496 R24 2.66211 0.00017 0.00000 0.00047 0.00042 2.66254 R25 2.30635 0.00017 0.00000 0.00023 0.00023 2.30658 A1 2.06339 0.00018 0.00000 -0.00005 -0.00020 2.06320 A2 2.10908 -0.00011 0.00000 -0.00182 -0.00175 2.10734 A3 2.09853 -0.00007 0.00000 0.00159 0.00166 2.10019 A4 2.09282 0.00019 0.00000 0.00063 0.00065 2.09348 A5 2.09872 -0.00036 0.00000 -0.00352 -0.00340 2.09532 A6 1.70630 -0.00104 0.00000 -0.01884 -0.01893 1.68737 A7 2.02859 0.00018 0.00000 -0.00049 -0.00067 2.02792 A8 1.70698 0.00003 0.00000 0.00359 0.00365 1.71063 A9 1.63000 0.00103 0.00000 0.02518 0.02515 1.65515 A10 2.09734 0.00010 0.00000 -0.00222 -0.00224 2.09510 A11 2.10077 -0.00029 0.00000 -0.00594 -0.00588 2.09489 A12 1.69031 -0.00087 0.00000 -0.00720 -0.00724 1.68308 A13 2.02492 0.00017 0.00000 0.00340 0.00327 2.02820 A14 1.70369 0.00010 0.00000 0.00875 0.00883 1.71252 A15 1.64195 0.00089 0.00000 0.01196 0.01185 1.65379 A16 2.06267 0.00013 0.00000 0.00107 0.00105 2.06371 A17 2.09918 -0.00004 0.00000 0.00079 0.00079 2.09997 A18 2.10950 -0.00009 0.00000 -0.00231 -0.00230 2.10720 A19 1.91996 0.00010 0.00000 0.00058 0.00059 1.92055 A20 1.87537 -0.00019 0.00000 0.00031 0.00037 1.87574 A21 1.98322 0.00022 0.00000 -0.00069 -0.00080 1.98242 A22 1.85815 0.00000 0.00000 -0.00041 -0.00042 1.85773 A23 1.91825 -0.00022 0.00000 0.00031 0.00032 1.91856 A24 1.90418 0.00008 0.00000 -0.00011 -0.00005 1.90413 A25 1.97975 0.00007 0.00000 0.00223 0.00221 1.98196 A26 1.91992 0.00021 0.00000 0.00028 0.00031 1.92023 A27 1.87879 -0.00018 0.00000 -0.00222 -0.00224 1.87655 A28 1.91774 -0.00018 0.00000 0.00020 0.00014 1.91788 A29 1.90525 0.00014 0.00000 -0.00104 -0.00097 1.90429 A30 1.85799 -0.00008 0.00000 0.00037 0.00037 1.85836 A31 1.90243 -0.00022 0.00000 0.00064 0.00071 1.90313 A32 2.35192 0.00008 0.00000 -0.00029 -0.00033 2.35159 A33 2.02884 0.00014 0.00000 -0.00036 -0.00040 2.02844 A34 1.70672 0.00048 0.00000 0.04163 0.04180 1.74853 A35 1.88068 -0.00006 0.00000 -0.00212 -0.00254 1.87814 A36 1.56749 -0.00064 0.00000 -0.02584 -0.02582 1.54167 A37 1.86858 0.00021 0.00000 -0.00154 -0.00166 1.86691 A38 2.10574 -0.00007 0.00000 -0.00101 -0.00082 2.10492 A39 2.20320 0.00000 0.00000 -0.00124 -0.00134 2.20186 A40 1.87053 0.00023 0.00000 0.00658 0.00638 1.87691 A41 1.73689 0.00026 0.00000 0.01047 0.01039 1.74728 A42 1.54671 -0.00055 0.00000 -0.00518 -0.00501 1.54171 A43 1.86727 0.00021 0.00000 0.00034 0.00038 1.86765 A44 2.20842 -0.00007 0.00000 -0.00502 -0.00505 2.20337 A45 2.10420 -0.00009 0.00000 -0.00040 -0.00045 2.10375 A46 1.90307 -0.00021 0.00000 -0.00016 -0.00016 1.90291 A47 2.35172 0.00004 0.00000 0.00034 0.00034 2.35205 A48 2.02836 0.00016 0.00000 -0.00017 -0.00017 2.02819 A49 1.88329 0.00001 0.00000 0.00083 0.00081 1.88410 D1 -2.94741 0.00004 0.00000 -0.00776 -0.00774 -2.95515 D2 0.58212 -0.00002 0.00000 0.00231 0.00233 0.58445 D3 -1.13785 -0.00052 0.00000 -0.01510 -0.01502 -1.15288 D4 0.02752 0.00002 0.00000 -0.00949 -0.00952 0.01800 D5 -2.72614 -0.00004 0.00000 0.00057 0.00056 -2.72558 D6 1.83708 -0.00054 0.00000 -0.01684 -0.01679 1.82028 D7 -0.00334 0.00005 0.00000 0.00083 0.00083 -0.00251 D8 2.97497 -0.00001 0.00000 -0.00247 -0.00253 2.97244 D9 -2.97931 0.00007 0.00000 0.00289 0.00293 -2.97639 D10 -0.00101 0.00001 0.00000 -0.00041 -0.00043 -0.00144 D11 -0.55983 0.00003 0.00000 0.00348 0.00344 -0.55639 D12 -2.71555 0.00005 0.00000 0.00139 0.00142 -2.71413 D13 1.54998 0.00013 0.00000 0.00203 0.00206 1.55204 D14 2.95597 -0.00004 0.00000 0.01292 0.01284 2.96881 D15 0.80025 -0.00002 0.00000 0.01082 0.01081 0.81106 D16 -1.21740 0.00006 0.00000 0.01146 0.01145 -1.20595 D17 1.20337 -0.00063 0.00000 -0.00394 -0.00413 1.19924 D18 -0.95236 -0.00061 0.00000 -0.00603 -0.00615 -0.95851 D19 -2.97001 -0.00052 0.00000 -0.00539 -0.00551 -2.97552 D20 -0.96709 -0.00004 0.00000 0.02509 0.02480 -0.94228 D21 0.96634 0.00036 0.00000 0.03927 0.03910 1.00544 D22 -3.07783 0.00009 0.00000 0.02693 0.02697 -3.05085 D23 1.15835 -0.00009 0.00000 0.02199 0.02177 1.18012 D24 3.09177 0.00031 0.00000 0.03617 0.03607 3.12784 D25 -0.95239 0.00004 0.00000 0.02384 0.02394 -0.92846 D26 -3.08166 0.00028 0.00000 0.02663 0.02650 -3.05516 D27 -1.14823 0.00069 0.00000 0.04081 0.04080 -1.10744 D28 1.09078 0.00042 0.00000 0.02847 0.02867 1.11945 D29 2.95013 0.00000 0.00000 0.00336 0.00329 2.95342 D30 -0.02716 0.00005 0.00000 0.00638 0.00636 -0.02081 D31 -0.57150 -0.00005 0.00000 -0.01037 -0.01038 -0.58188 D32 2.73439 0.00000 0.00000 -0.00735 -0.00732 2.72707 D33 1.15325 0.00040 0.00000 -0.00195 -0.00209 1.15116 D34 -1.82405 0.00045 0.00000 0.00107 0.00098 -1.82307 D35 2.70265 -0.00002 0.00000 0.01593 0.01586 2.71852 D36 -1.56456 -0.00007 0.00000 0.01592 0.01588 -1.54868 D37 0.54371 0.00004 0.00000 0.01557 0.01557 0.55928 D38 -0.80387 -0.00008 0.00000 0.00167 0.00164 -0.80223 D39 1.21210 -0.00013 0.00000 0.00166 0.00165 1.21376 D40 -2.96282 -0.00002 0.00000 0.00131 0.00135 -2.96147 D41 0.95057 0.00052 0.00000 0.01816 0.01825 0.96882 D42 2.96654 0.00046 0.00000 0.01816 0.01827 2.98481 D43 -1.20838 0.00057 0.00000 0.01780 0.01796 -1.19041 D44 -1.03426 -0.00013 0.00000 0.02905 0.02899 -1.00526 D45 0.90680 0.00028 0.00000 0.03555 0.03557 0.94237 D46 3.01473 0.00010 0.00000 0.03496 0.03493 3.04966 D47 3.12340 -0.00005 0.00000 0.03105 0.03105 -3.12874 D48 -1.21873 0.00036 0.00000 0.03755 0.03762 -1.18111 D49 0.88920 0.00018 0.00000 0.03696 0.03698 0.92618 D50 1.08222 -0.00040 0.00000 0.02407 0.02400 1.10622 D51 3.02327 0.00000 0.00000 0.03057 0.03058 3.05385 D52 -1.15198 -0.00017 0.00000 0.02998 0.02994 -1.12205 D53 0.00910 0.00002 0.00000 -0.01172 -0.01177 -0.00266 D54 2.16602 0.00022 0.00000 -0.00959 -0.00965 2.15637 D55 -2.08573 0.00010 0.00000 -0.00963 -0.00968 -2.09541 D56 -2.15077 -0.00010 0.00000 -0.01223 -0.01221 -2.16298 D57 0.00615 0.00010 0.00000 -0.01009 -0.01010 -0.00395 D58 2.03758 -0.00002 0.00000 -0.01013 -0.01013 2.02746 D59 2.10110 -0.00002 0.00000 -0.01185 -0.01185 2.08925 D60 -2.02516 0.00018 0.00000 -0.00972 -0.00974 -2.03490 D61 0.00627 0.00006 0.00000 -0.00975 -0.00977 -0.00349 D62 1.92847 0.00031 0.00000 0.02048 0.02042 1.94889 D63 -0.01481 0.00013 0.00000 0.00724 0.00726 -0.00756 D64 -2.70667 -0.00016 0.00000 0.01507 0.01510 -2.69157 D65 -1.21711 0.00010 0.00000 0.01669 0.01662 -1.20049 D66 3.12279 -0.00008 0.00000 0.00345 0.00347 3.12625 D67 0.43093 -0.00037 0.00000 0.01128 0.01131 0.44224 D68 0.01566 -0.00013 0.00000 -0.00512 -0.00516 0.01050 D69 -3.12278 0.00003 0.00000 -0.00212 -0.00216 -3.12493 D70 0.03717 -0.00020 0.00000 -0.03694 -0.03709 0.00008 D71 -1.81258 -0.00068 0.00000 -0.05151 -0.05156 -1.86414 D72 1.80686 -0.00078 0.00000 -0.04077 -0.04089 1.76597 D73 1.85766 0.00040 0.00000 0.00834 0.00824 1.86590 D74 0.00791 -0.00008 0.00000 -0.00623 -0.00623 0.00169 D75 -2.65584 -0.00018 0.00000 0.00451 0.00444 -2.65139 D76 -1.76606 0.00070 0.00000 0.00001 0.00000 -1.76606 D77 2.66738 0.00022 0.00000 -0.01456 -0.01447 2.65291 D78 0.00363 0.00012 0.00000 -0.00382 -0.00380 -0.00017 D79 -1.94220 -0.00042 0.00000 -0.00808 -0.00792 -1.95012 D80 1.20997 -0.00027 0.00000 -0.00909 -0.00897 1.20100 D81 0.00143 0.00000 0.00000 0.00329 0.00328 0.00470 D82 -3.12960 0.00014 0.00000 0.00229 0.00224 -3.12736 D83 2.69950 0.00010 0.00000 -0.00821 -0.00819 2.69131 D84 -0.43152 0.00024 0.00000 -0.00921 -0.00923 -0.44076 D85 -0.01072 0.00008 0.00000 0.00126 0.00128 -0.00944 D86 3.12250 -0.00003 0.00000 0.00205 0.00211 3.12461 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.103250 0.001800 NO RMS Displacement 0.023305 0.001200 NO Predicted change in Energy=-9.566299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327728 -0.104055 -0.348037 2 6 0 -1.433426 -0.742940 0.507378 3 6 0 -1.464870 1.971519 0.477518 4 6 0 -2.342676 1.293159 -0.364419 5 1 0 -2.889390 -0.674829 -1.103150 6 1 0 -2.915212 1.833725 -1.133481 7 1 0 -1.322162 3.058829 0.365498 8 1 0 -1.269693 -1.829648 0.420566 9 6 0 -1.107927 1.394107 1.804265 10 1 0 -0.114928 1.793192 2.142860 11 1 0 -1.869345 1.760827 2.548509 12 6 0 -1.088255 -0.128492 1.820722 13 1 0 -0.083722 -0.493702 2.163738 14 1 0 -1.837413 -0.498655 2.575448 15 6 0 0.089806 -0.541923 -1.870179 16 6 0 0.370327 -0.087145 -0.479864 17 6 0 0.358346 1.321350 -0.497798 18 6 0 0.068212 1.736680 -1.898029 19 8 0 -0.094973 0.585711 -2.694140 20 1 0 0.938294 -0.718423 0.208078 21 1 0 0.914527 1.980744 0.172965 22 8 0 -0.001436 -1.629641 -2.416296 23 8 0 -0.043232 2.808647 -2.471012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392726 0.000000 3 C 2.394593 2.714805 0.000000 4 C 1.397390 2.394256 1.392686 0.000000 5 H 1.100655 2.172157 3.395721 2.172002 0.000000 6 H 2.171877 3.395189 2.172049 1.100666 2.508870 7 H 3.394722 3.806042 1.102342 2.166061 4.307358 8 H 2.165146 1.102397 3.806600 3.394026 2.505740 9 C 2.892199 2.520880 1.490326 2.497597 3.988379 10 H 3.834136 3.293205 2.151164 3.391069 4.932073 11 H 3.475324 3.259615 2.120611 2.987960 4.506386 12 C 2.498081 1.490490 2.521127 2.893010 3.477297 13 H 3.390634 2.151127 3.290626 3.832404 4.310119 14 H 2.990466 2.121272 3.262186 3.479757 3.830114 15 C 2.890176 2.830799 3.774399 3.398795 3.079222 16 C 2.701327 2.158295 2.919354 3.046138 3.370402 17 C 3.044537 2.912408 2.167506 2.704461 3.859918 18 C 3.395778 3.766884 2.837026 2.891549 3.898027 19 O 3.311371 3.715709 3.722432 3.313646 3.453835 20 H 3.369512 2.390657 3.617124 3.890884 4.046280 21 H 3.889737 3.611533 2.398826 3.372081 4.811477 22 O 3.466517 3.374123 4.846045 4.270171 3.313049 23 O 4.267291 4.839133 3.378708 3.467258 4.701729 6 7 8 9 10 6 H 0.000000 7 H 2.507115 0.000000 8 H 4.306169 4.889069 0.000000 9 C 3.477053 2.210712 3.511892 0.000000 10 H 4.310179 2.493646 4.174295 1.122480 0.000000 11 H 3.828342 2.598029 4.216542 1.126116 1.800994 12 C 3.989409 3.511611 2.210720 1.522816 2.178074 13 H 4.930101 4.169877 2.495982 2.177622 2.287201 14 H 4.511962 4.219604 2.595643 2.170120 2.899423 15 C 3.900841 4.467362 2.958713 4.322536 4.647489 16 C 3.861570 3.671009 2.556708 3.097836 3.263405 17 C 3.373841 2.566753 3.663699 2.730338 2.723912 18 C 3.081358 2.967284 4.459211 3.899698 4.045432 19 O 3.456435 4.121127 4.112824 4.681371 4.985476 20 H 4.812769 4.404779 2.480964 3.346285 3.340788 21 H 4.049112 2.490404 4.399001 2.663758 2.230569 22 O 4.704318 5.609318 3.113883 5.308533 5.702154 23 O 3.314774 3.121544 5.601714 4.627364 4.724839 11 12 13 14 15 11 H 0.000000 12 C 2.170093 0.000000 13 H 2.901619 1.122552 0.000000 14 H 2.259869 1.125998 1.801378 0.000000 15 C 5.354038 3.896344 4.037935 4.845580 0.000000 16 C 4.195494 2.724310 2.712946 3.791885 1.489460 17 C 3.799438 3.093579 3.251709 4.192687 2.329663 18 C 4.850403 4.318031 4.636339 5.351648 2.278875 19 O 5.658150 4.677678 4.976368 5.655131 1.408764 20 H 4.416688 2.656227 2.218023 3.654763 2.251718 21 H 3.666267 3.342920 3.329048 4.415034 3.349395 22 O 6.295526 4.624602 4.719517 5.437596 1.220533 23 O 5.443179 5.304511 5.691050 6.294767 3.406614 16 17 18 19 20 16 C 0.000000 17 C 1.408660 0.000000 18 C 2.329979 1.489068 0.000000 19 O 2.360563 2.360208 1.408953 0.000000 20 H 1.092868 2.235011 3.349665 3.345336 0.000000 21 H 2.235734 1.092730 2.250518 3.344472 2.699500 22 O 2.503452 3.538139 3.406695 2.234667 2.932703 23 O 3.538547 2.503376 1.220591 2.234704 4.536643 21 22 23 21 H 0.000000 22 O 4.536314 0.000000 23 O 2.931439 4.438822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841884 0.698250 1.435382 2 6 0 -1.300245 1.357977 0.297687 3 6 0 -1.310569 -1.356808 0.299097 4 6 0 -0.845800 -0.699135 1.435332 5 1 0 -0.342080 1.252663 2.244247 6 1 0 -0.347882 -1.256200 2.243553 7 1 0 -1.164365 -2.444179 0.192288 8 1 0 -1.148510 2.444864 0.193135 9 6 0 -2.405980 -0.756996 -0.514151 10 1 0 -2.357752 -1.141537 -1.567604 11 1 0 -3.382358 -1.120370 -0.086620 12 6 0 -2.399165 0.765802 -0.516724 13 1 0 -2.343338 1.145615 -1.571593 14 1 0 -3.373575 1.139470 -0.093914 15 6 0 1.469714 1.137661 -0.242876 16 6 0 0.276947 0.705610 -1.023344 17 6 0 0.275459 -0.703048 -1.025739 18 6 0 1.465409 -1.141208 -0.245125 19 8 0 2.156138 -0.003412 0.216894 20 1 0 -0.146392 1.352165 -1.796073 21 1 0 -0.148851 -1.347331 -1.799638 22 8 0 1.954093 2.216500 0.059092 23 8 0 1.946241 -2.222313 0.054637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583939 0.8578535 0.6506809 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 468.6291949423 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) = -0.514953697661E-01 A.U. after 14 cycles Convg = 0.5833D-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 -0.000206083 -0.000157934 0.000226403 2 6 -0.000494247 -0.000390041 0.000080669 3 6 -0.000261371 -0.000143600 -0.000256343 4 6 -0.000080799 0.000487149 0.000356789 5 1 0.000055757 0.000016609 -0.000023208 6 1 0.000048423 -0.000010406 -0.000016743 7 1 -0.000037926 -0.000028653 -0.000096831 8 1 -0.000078957 -0.000092262 0.000012207 9 6 -0.000007266 0.000052469 -0.000032419 10 1 -0.000006171 0.000014657 0.000059333 11 1 -0.000018829 -0.000001124 -0.000025326 12 6 0.000009367 0.000099380 -0.000020032 13 1 -0.000087513 -0.000067531 0.000157506 14 1 -0.000021473 -0.000008476 -0.000027060 15 6 -0.000230348 -0.000134898 0.000137002 16 6 0.000537468 0.000981857 -0.000298201 17 6 0.000274303 -0.000582933 -0.000131305 18 6 -0.000065071 0.000162763 0.000121586 19 8 0.000114242 -0.000030961 0.000016825 20 1 0.000370532 -0.000044652 -0.000213757 21 1 0.000075204 -0.000026056 0.000013137 22 8 0.000080019 -0.000089065 -0.000043808 23 8 0.000030738 -0.000006293 0.000003577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981857 RMS 0.000217714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930069 RMS 0.000109889 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06031 0.00103 0.00491 0.00830 0.01046 Eigenvalues --- 0.01104 0.01201 0.01224 0.01782 0.01879 Eigenvalues --- 0.02199 0.02458 0.02533 0.03069 0.03149 Eigenvalues --- 0.03439 0.03554 0.03681 0.03712 0.03863 Eigenvalues --- 0.03870 0.04380 0.04662 0.04769 0.04966 Eigenvalues --- 0.05805 0.07215 0.07689 0.07969 0.08161 Eigenvalues --- 0.09321 0.10932 0.11073 0.11676 0.12353 Eigenvalues --- 0.13185 0.14358 0.16732 0.17234 0.24895 Eigenvalues --- 0.30732 0.31422 0.31587 0.32110 0.33622 Eigenvalues --- 0.34522 0.35223 0.35283 0.35547 0.36313 Eigenvalues --- 0.37223 0.37731 0.38872 0.39487 0.40041 Eigenvalues --- 0.40752 0.44800 0.49451 0.52808 0.60525 Eigenvalues --- 0.66941 1.17512 1.18370 Eigenvectors required to have negative eigenvalues: R10 R6 R20 D75 D77 1 -0.56608 -0.55436 0.14494 0.14386 -0.13584 D5 R2 D32 D2 R1 1 0.12588 -0.12588 -0.12229 0.12090 0.11980 RFO step: Lambda0=8.046452758D-06 Lambda=-2.57175999D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489467 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00002 0.00000 0.00088 0.00088 2.63275 R2 2.64068 0.00022 0.00000 -0.00048 -0.00047 2.64021 R3 2.07994 -0.00002 0.00000 -0.00006 -0.00006 2.07988 R4 2.08323 0.00008 0.00000 0.00000 0.00000 2.08323 R5 2.81662 0.00007 0.00000 0.00015 0.00015 2.81677 R6 4.07859 0.00093 0.00000 0.00605 0.00605 4.08464 R7 2.63180 -0.00032 0.00000 0.00088 0.00089 2.63268 R8 2.08312 -0.00002 0.00000 0.00003 0.00003 2.08315 R9 2.81631 0.00001 0.00000 0.00044 0.00043 2.81674 R10 4.09599 0.00038 0.00000 -0.01036 -0.01036 4.08563 R11 2.07996 -0.00002 0.00000 -0.00007 -0.00007 2.07989 R12 2.12118 0.00002 0.00000 -0.00016 -0.00016 2.12102 R13 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 R14 2.87770 0.00004 0.00000 0.00033 0.00032 2.87803 R15 2.12132 -0.00001 0.00000 -0.00015 -0.00015 2.12117 R16 2.12783 0.00000 0.00000 0.00016 0.00016 2.12799 R17 2.81467 -0.00005 0.00000 -0.00033 -0.00032 2.81435 R18 2.66218 0.00000 0.00000 0.00034 0.00034 2.66252 R19 2.30647 0.00009 0.00000 0.00006 0.00006 2.30654 R20 2.66198 -0.00041 0.00000 -0.00015 -0.00015 2.66183 R21 2.06522 0.00008 0.00000 0.00030 0.00030 2.06552 R22 2.81393 -0.00008 0.00000 0.00007 0.00007 2.81400 R23 2.06496 0.00003 0.00000 0.00032 0.00032 2.06528 R24 2.66254 0.00006 0.00000 0.00011 0.00011 2.66265 R25 2.30658 -0.00001 0.00000 -0.00002 -0.00002 2.30657 A1 2.06320 0.00001 0.00000 0.00004 0.00003 2.06323 A2 2.10734 -0.00001 0.00000 -0.00034 -0.00033 2.10700 A3 2.10019 -0.00002 0.00000 0.00007 0.00007 2.10026 A4 2.09348 0.00004 0.00000 0.00029 0.00029 2.09376 A5 2.09532 -0.00012 0.00000 -0.00157 -0.00158 2.09374 A6 1.68737 -0.00002 0.00000 0.00135 0.00135 1.68872 A7 2.02792 0.00004 0.00000 0.00056 0.00056 2.02848 A8 1.71063 0.00008 0.00000 0.00141 0.00141 1.71204 A9 1.65515 0.00003 0.00000 -0.00094 -0.00093 1.65421 A10 2.09510 -0.00004 0.00000 -0.00134 -0.00134 2.09375 A11 2.09489 -0.00003 0.00000 -0.00278 -0.00280 2.09209 A12 1.68308 0.00010 0.00000 0.00690 0.00690 1.68998 A13 2.02820 0.00004 0.00000 0.00155 0.00154 2.02974 A14 1.71252 -0.00005 0.00000 -0.00166 -0.00166 1.71086 A15 1.65379 0.00005 0.00000 0.00132 0.00133 1.65512 A16 2.06371 0.00000 0.00000 -0.00047 -0.00048 2.06324 A17 2.09997 0.00000 0.00000 0.00025 0.00025 2.10023 A18 2.10720 -0.00001 0.00000 -0.00007 -0.00007 2.10713 A19 1.92055 0.00004 0.00000 0.00101 0.00101 1.92156 A20 1.87574 -0.00007 0.00000 -0.00044 -0.00044 1.87530 A21 1.98242 0.00005 0.00000 -0.00076 -0.00077 1.98165 A22 1.85773 0.00000 0.00000 0.00013 0.00013 1.85786 A23 1.91856 -0.00005 0.00000 0.00039 0.00039 1.91896 A24 1.90413 0.00002 0.00000 -0.00030 -0.00030 1.90383 A25 1.98196 -0.00003 0.00000 0.00029 0.00028 1.98224 A26 1.92023 0.00007 0.00000 0.00050 0.00050 1.92073 A27 1.87655 -0.00003 0.00000 -0.00071 -0.00071 1.87584 A28 1.91788 -0.00001 0.00000 0.00090 0.00090 1.91878 A29 1.90429 0.00005 0.00000 -0.00055 -0.00055 1.90374 A30 1.85836 -0.00005 0.00000 -0.00054 -0.00054 1.85782 A31 1.90313 -0.00011 0.00000 -0.00039 -0.00039 1.90274 A32 2.35159 0.00003 0.00000 0.00042 0.00042 2.35201 A33 2.02844 0.00007 0.00000 -0.00004 -0.00004 2.02840 A34 1.74853 -0.00011 0.00000 0.00030 0.00031 1.74883 A35 1.87814 -0.00007 0.00000 -0.00138 -0.00139 1.87675 A36 1.54167 0.00019 0.00000 0.00549 0.00550 1.54717 A37 1.86691 0.00013 0.00000 0.00041 0.00041 1.86732 A38 2.10492 -0.00012 0.00000 -0.00271 -0.00272 2.10220 A39 2.20186 -0.00003 0.00000 -0.00022 -0.00022 2.20163 A40 1.87691 0.00011 0.00000 0.00159 0.00158 1.87849 A41 1.74728 -0.00014 0.00000 -0.00358 -0.00358 1.74370 A42 1.54171 0.00005 0.00000 0.00541 0.00542 1.54713 A43 1.86765 0.00005 0.00000 -0.00003 -0.00003 1.86762 A44 2.20337 -0.00005 0.00000 -0.00201 -0.00201 2.20136 A45 2.10375 -0.00002 0.00000 0.00000 0.00000 2.10375 A46 1.90291 -0.00006 0.00000 -0.00024 -0.00025 1.90267 A47 2.35205 0.00002 0.00000 0.00004 0.00004 2.35209 A48 2.02819 0.00004 0.00000 0.00021 0.00021 2.02839 A49 1.88410 -0.00001 0.00000 0.00028 0.00027 1.88438 D1 -2.95515 0.00000 0.00000 0.00086 0.00086 -2.95429 D2 0.58445 0.00009 0.00000 0.00281 0.00281 0.58726 D3 -1.15288 0.00009 0.00000 0.00343 0.00343 -1.14944 D4 0.01800 -0.00007 0.00000 -0.00066 -0.00066 0.01734 D5 -2.72558 0.00002 0.00000 0.00129 0.00129 -2.72429 D6 1.82028 0.00003 0.00000 0.00191 0.00191 1.82219 D7 -0.00251 0.00001 0.00000 0.00047 0.00047 -0.00204 D8 2.97244 -0.00005 0.00000 -0.00146 -0.00146 2.97098 D9 -2.97639 0.00007 0.00000 0.00203 0.00203 -2.97436 D10 -0.00144 0.00001 0.00000 0.00010 0.00010 -0.00134 D11 -0.55639 -0.00008 0.00000 0.00055 0.00055 -0.55584 D12 -2.71413 -0.00009 0.00000 -0.00122 -0.00122 -2.71536 D13 1.55204 -0.00005 0.00000 -0.00045 -0.00045 1.55158 D14 2.96881 0.00001 0.00000 0.00247 0.00247 2.97128 D15 0.81106 -0.00001 0.00000 0.00070 0.00070 0.81176 D16 -1.20595 0.00004 0.00000 0.00146 0.00146 -1.20449 D17 1.19924 -0.00010 0.00000 0.00126 0.00126 1.20050 D18 -0.95851 -0.00012 0.00000 -0.00051 -0.00051 -0.95903 D19 -2.97552 -0.00008 0.00000 0.00026 0.00025 -2.97527 D20 -0.94228 -0.00014 0.00000 0.00393 0.00392 -0.93836 D21 1.00544 -0.00007 0.00000 0.00406 0.00405 1.00950 D22 -3.05085 -0.00004 0.00000 0.00561 0.00561 -3.04525 D23 1.18012 -0.00008 0.00000 0.00486 0.00486 1.18497 D24 3.12784 -0.00001 0.00000 0.00499 0.00499 3.13283 D25 -0.92846 0.00002 0.00000 0.00655 0.00654 -0.92191 D26 -3.05516 -0.00002 0.00000 0.00548 0.00548 -3.04968 D27 -1.10744 0.00005 0.00000 0.00561 0.00561 -1.10183 D28 1.11945 0.00008 0.00000 0.00717 0.00716 1.12661 D29 2.95342 -0.00002 0.00000 0.00005 0.00004 2.95346 D30 -0.02081 0.00004 0.00000 0.00195 0.00195 -0.01886 D31 -0.58188 -0.00012 0.00000 -0.00707 -0.00707 -0.58895 D32 2.72707 -0.00005 0.00000 -0.00517 -0.00516 2.72191 D33 1.15116 -0.00001 0.00000 -0.00193 -0.00194 1.14922 D34 -1.82307 0.00006 0.00000 -0.00002 -0.00003 -1.82310 D35 2.71852 0.00012 0.00000 0.01064 0.01064 2.72915 D36 -1.54868 0.00011 0.00000 0.01108 0.01108 -1.53760 D37 0.55928 0.00012 0.00000 0.00991 0.00991 0.56919 D38 -0.80223 0.00001 0.00000 0.00320 0.00320 -0.79904 D39 1.21376 -0.00001 0.00000 0.00364 0.00364 1.21739 D40 -2.96147 0.00001 0.00000 0.00247 0.00247 -2.95900 D41 0.96882 -0.00002 0.00000 0.00230 0.00230 0.97112 D42 2.98481 -0.00004 0.00000 0.00273 0.00274 2.98755 D43 -1.19041 -0.00002 0.00000 0.00157 0.00157 -1.18884 D44 -1.00526 0.00000 0.00000 0.00735 0.00736 -0.99791 D45 0.94237 0.00003 0.00000 0.00635 0.00635 0.94872 D46 3.04966 0.00001 0.00000 0.00712 0.00712 3.05678 D47 -3.12874 0.00003 0.00000 0.00747 0.00747 -3.12127 D48 -1.18111 0.00006 0.00000 0.00647 0.00647 -1.17464 D49 0.92618 0.00004 0.00000 0.00724 0.00724 0.93342 D50 1.10622 -0.00001 0.00000 0.00589 0.00590 1.11212 D51 3.05385 0.00002 0.00000 0.00489 0.00490 3.05875 D52 -1.12205 0.00000 0.00000 0.00567 0.00566 -1.11638 D53 -0.00266 0.00002 0.00000 -0.00632 -0.00632 -0.00898 D54 2.15637 0.00007 0.00000 -0.00476 -0.00477 2.15160 D55 -2.09541 0.00004 0.00000 -0.00522 -0.00522 -2.10063 D56 -2.16298 -0.00003 0.00000 -0.00738 -0.00738 -2.17036 D57 -0.00395 0.00002 0.00000 -0.00583 -0.00583 -0.00978 D58 2.02746 -0.00001 0.00000 -0.00628 -0.00628 2.02118 D59 2.08925 -0.00002 0.00000 -0.00759 -0.00759 2.08166 D60 -2.03490 0.00004 0.00000 -0.00604 -0.00604 -2.04094 D61 -0.00349 0.00000 0.00000 -0.00649 -0.00649 -0.00998 D62 1.94889 -0.00003 0.00000 0.00238 0.00237 1.95125 D63 -0.00756 0.00005 0.00000 0.00363 0.00363 -0.00392 D64 -2.69157 0.00010 0.00000 0.00845 0.00844 -2.68312 D65 -1.20049 -0.00011 0.00000 -0.00007 -0.00007 -1.20056 D66 3.12625 -0.00003 0.00000 0.00119 0.00119 3.12744 D67 0.44224 0.00002 0.00000 0.00601 0.00600 0.44824 D68 0.01050 -0.00004 0.00000 -0.00229 -0.00229 0.00821 D69 -3.12493 0.00002 0.00000 -0.00035 -0.00036 -3.12529 D70 0.00008 -0.00003 0.00000 -0.00673 -0.00674 -0.00666 D71 -1.86414 0.00006 0.00000 -0.00334 -0.00334 -1.86748 D72 1.76597 0.00010 0.00000 0.00079 0.00078 1.76675 D73 1.86590 -0.00013 0.00000 -0.00679 -0.00680 1.85910 D74 0.00169 -0.00004 0.00000 -0.00340 -0.00340 -0.00172 D75 -2.65139 0.00000 0.00000 0.00073 0.00073 -2.65067 D76 -1.76606 -0.00021 0.00000 -0.01279 -0.01279 -1.77885 D77 2.65291 -0.00012 0.00000 -0.00940 -0.00940 2.64351 D78 -0.00017 -0.00008 0.00000 -0.00526 -0.00527 -0.00544 D79 -1.95012 -0.00006 0.00000 0.00184 0.00185 -1.94828 D80 1.20100 -0.00002 0.00000 0.00214 0.00215 1.20315 D81 0.00470 0.00001 0.00000 0.00213 0.00212 0.00683 D82 -3.12736 0.00005 0.00000 0.00243 0.00243 -3.12493 D83 2.69131 -0.00003 0.00000 -0.00240 -0.00240 2.68890 D84 -0.44076 0.00001 0.00000 -0.00209 -0.00210 -0.44285 D85 -0.00944 0.00002 0.00000 0.00016 0.00016 -0.00928 D86 3.12461 -0.00001 0.00000 -0.00008 -0.00008 3.12453 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.018987 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy=-8.863481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331023 -0.107123 -0.344306 2 6 0 -1.433889 -0.744805 0.509797 3 6 0 -1.461700 1.969241 0.471989 4 6 0 -2.344435 1.289804 -0.364688 5 1 0 -2.895007 -0.679491 -1.096430 6 1 0 -2.918088 1.829021 -1.133813 7 1 0 -1.318851 3.056072 0.355450 8 1 0 -1.270941 -1.831805 0.425194 9 6 0 -1.109337 1.395787 1.801930 10 1 0 -0.119085 1.797571 2.145064 11 1 0 -1.875611 1.762180 2.541349 12 6 0 -1.087124 -0.126916 1.821198 13 1 0 -0.082212 -0.490751 2.164309 14 1 0 -1.835193 -0.496363 2.577481 15 6 0 0.087171 -0.538982 -1.872270 16 6 0 0.371284 -0.088459 -0.481484 17 6 0 0.359945 1.320015 -0.494682 18 6 0 0.071282 1.740157 -1.893819 19 8 0 -0.094391 0.591676 -2.693107 20 1 0 0.944879 -0.722196 0.199748 21 1 0 0.919530 1.975240 0.177610 22 8 0 -0.006972 -1.624873 -2.421599 23 8 0 -0.037109 2.814034 -2.463785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393191 0.000000 3 C 2.394441 2.714452 0.000000 4 C 1.397140 2.394463 1.393157 0.000000 5 H 1.100624 2.172349 3.395599 2.171796 0.000000 6 H 2.171779 3.395421 2.172401 1.100630 2.508898 7 H 3.394106 3.805748 1.102356 2.165669 4.306583 8 H 2.165740 1.102397 3.806117 3.394222 2.506144 9 C 2.890949 2.521323 1.490554 2.496184 3.986965 10 H 3.836339 3.296435 2.152037 3.392472 4.934457 11 H 3.468242 3.256884 2.120483 2.981273 4.498263 12 C 2.497416 1.490572 2.520822 2.892408 3.476541 13 H 3.390792 2.151507 3.289148 3.831952 4.310436 14 H 2.989013 2.120869 3.263709 3.479379 3.828103 15 C 2.892895 2.833767 3.766396 3.395581 3.084649 16 C 2.705850 2.161498 2.916002 3.047684 3.375816 17 C 3.049696 2.913812 2.162021 2.707671 3.867148 18 C 3.403601 3.770669 2.828349 2.894261 3.910166 19 O 3.317786 3.720084 3.712823 3.312343 3.465356 20 H 3.377253 2.398995 3.620714 3.896963 4.052977 21 H 3.895476 3.612142 2.399365 3.378961 4.818866 22 O 3.466976 3.376936 4.838051 4.264969 3.315202 23 O 4.276376 4.843400 3.370742 3.471778 4.716138 6 7 8 9 10 6 H 0.000000 7 H 2.506215 0.000000 8 H 4.306419 4.888609 0.000000 9 C 3.475321 2.211956 3.512672 0.000000 10 H 4.311199 2.495192 4.178169 1.122396 0.000000 11 H 3.820738 2.600441 4.214317 1.126126 1.801022 12 C 3.988760 3.511912 2.211168 1.522986 2.178449 13 H 4.929619 4.169077 2.497203 2.178378 2.288700 14 H 4.511516 4.221827 2.595019 2.169925 2.897265 15 C 3.896709 4.456911 2.965503 4.321425 4.651989 16 C 3.862930 3.666754 2.560903 3.099871 3.270524 17 C 3.378324 2.560268 3.666052 2.727445 2.725030 18 C 3.085747 2.953525 4.465232 3.894999 4.043774 19 O 3.454806 4.106854 4.120841 4.677827 4.986250 20 H 4.817635 4.407270 2.488356 3.357475 3.356412 21 H 4.058143 2.492023 4.399211 2.662797 2.231852 22 O 4.697060 5.598596 3.121646 5.308276 5.707898 23 O 3.322516 3.106370 5.608241 4.621410 4.720318 11 12 13 14 15 11 H 0.000000 12 C 2.170026 0.000000 13 H 2.904159 1.122475 0.000000 14 H 2.259193 1.126083 1.801023 0.000000 15 C 5.350505 3.897496 4.040419 4.847431 0.000000 16 C 4.196537 2.725945 2.714354 3.793704 1.489288 17 C 3.796144 3.090456 3.247247 4.189994 2.329813 18 C 4.843717 4.316158 4.633456 5.350625 2.279297 19 O 5.651757 4.677696 4.976573 5.656264 1.408945 20 H 4.428361 2.666926 2.228897 3.665162 2.249998 21 H 3.666807 3.338728 3.321381 4.410975 3.349052 22 O 6.292440 4.627303 4.724663 5.441207 1.220567 23 O 5.434874 5.302150 5.687081 6.293346 3.407060 16 17 18 19 20 16 C 0.000000 17 C 1.408582 0.000000 18 C 2.329920 1.489103 0.000000 19 O 2.360236 2.360079 1.409013 0.000000 20 H 1.093029 2.234952 3.348041 3.342896 0.000000 21 H 2.234689 1.092901 2.250691 3.344145 2.697646 22 O 2.503536 3.538362 3.407067 2.234826 2.931264 23 O 3.538469 2.503419 1.220582 2.234893 4.534714 21 22 23 21 H 0.000000 22 O 4.535979 0.000000 23 O 2.931843 4.439210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849312 0.705798 1.433849 2 6 0 -1.306198 1.358604 0.291010 3 6 0 -1.300636 -1.355817 0.302743 4 6 0 -0.845259 -0.691326 1.439391 5 1 0 -0.355276 1.266338 2.241992 6 1 0 -0.346899 -1.242528 2.251301 7 1 0 -1.147224 -2.442779 0.201912 8 1 0 -1.159582 2.445775 0.182192 9 6 0 -2.401631 -0.766079 -0.510751 10 1 0 -2.356760 -1.157334 -1.561787 11 1 0 -3.374721 -1.130090 -0.076294 12 6 0 -2.400499 0.756859 -0.522755 13 1 0 -2.344745 1.131266 -1.579476 14 1 0 -3.377294 1.128934 -0.103833 15 6 0 1.468137 1.138592 -0.242742 16 6 0 0.278090 0.704590 -1.025945 17 6 0 0.276155 -0.703990 -1.025107 18 6 0 1.466094 -1.140704 -0.243598 19 8 0 2.155446 -0.001804 0.217941 20 1 0 -0.137970 1.349388 -1.804303 21 1 0 -0.145937 -1.348243 -1.800484 22 8 0 1.951314 2.218012 0.059213 23 8 0 1.947836 -2.221196 0.056873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576559 0.8580259 0.6509440 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 468.6145301415 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) = -0.515032033464E-01 A.U. after 13 cycles Convg = 0.6951D-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 0.000038521 0.000094695 -0.000027080 2 6 0.000166184 0.000028205 -0.000056166 3 6 0.000158978 -0.000035492 -0.000006808 4 6 -0.000055816 -0.000096854 -0.000063876 5 1 -0.000013546 -0.000002056 0.000008460 6 1 -0.000009832 -0.000003549 0.000005194 7 1 0.000008005 0.000003123 0.000034297 8 1 0.000007287 0.000014327 -0.000029093 9 6 -0.000011454 -0.000008698 -0.000024317 10 1 0.000000809 -0.000005564 -0.000000897 11 1 0.000011046 0.000005707 0.000006679 12 6 -0.000044708 0.000000042 0.000049008 13 1 -0.000021986 -0.000005833 0.000045235 14 1 -0.000003815 0.000004021 -0.000001088 15 6 0.000015335 0.000011578 -0.000040059 16 6 -0.000081727 -0.000194362 0.000083476 17 6 -0.000145500 0.000161595 0.000058262 18 6 -0.000028809 -0.000025323 -0.000032494 19 8 -0.000023036 0.000012029 0.000003406 20 1 -0.000040400 0.000033736 0.000017670 21 1 0.000063678 0.000013876 -0.000034835 22 8 0.000007554 0.000013291 -0.000000082 23 8 0.000003232 -0.000018496 0.000005109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194362 RMS 0.000055577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140282 RMS 0.000024271 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06268 0.00247 0.00493 0.00841 0.01050 Eigenvalues --- 0.01099 0.01203 0.01220 0.01785 0.01879 Eigenvalues --- 0.02199 0.02458 0.02528 0.03098 0.03150 Eigenvalues --- 0.03441 0.03556 0.03677 0.03707 0.03864 Eigenvalues --- 0.03870 0.04380 0.04663 0.04819 0.04976 Eigenvalues --- 0.05817 0.07215 0.07691 0.07969 0.08163 Eigenvalues --- 0.09327 0.10934 0.11073 0.11676 0.12358 Eigenvalues --- 0.13186 0.14360 0.16733 0.17237 0.24906 Eigenvalues --- 0.30733 0.31422 0.31587 0.32110 0.33622 Eigenvalues --- 0.34525 0.35223 0.35283 0.35548 0.36314 Eigenvalues --- 0.37223 0.37731 0.38872 0.39492 0.40041 Eigenvalues --- 0.40752 0.44805 0.49455 0.52811 0.60527 Eigenvalues --- 0.66941 1.17512 1.18370 Eigenvectors required to have negative eigenvalues: R10 R6 R20 D77 D75 1 -0.57210 -0.54649 0.14469 -0.14114 0.13948 R2 D32 D5 D67 D31 1 -0.12580 -0.12439 0.12254 0.12035 -0.11940 RFO step: Lambda0=6.992484498D-07 Lambda=-2.19804431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271831 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00001 0.00000 -0.00021 -0.00021 2.63254 R2 2.64021 -0.00009 0.00000 0.00012 0.00012 2.64034 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.08323 -0.00001 0.00000 -0.00002 -0.00002 2.08321 R5 2.81677 0.00005 0.00000 -0.00006 -0.00006 2.81671 R6 4.08464 -0.00014 0.00000 0.00081 0.00081 4.08545 R7 2.63268 0.00006 0.00000 -0.00023 -0.00023 2.63245 R8 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R9 2.81674 0.00000 0.00000 -0.00004 -0.00004 2.81670 R10 4.08563 -0.00011 0.00000 0.00097 0.00097 4.08660 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12102 0.00000 0.00000 0.00004 0.00004 2.12106 R13 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R14 2.87803 0.00000 0.00000 -0.00002 -0.00002 2.87800 R15 2.12117 0.00000 0.00000 -0.00002 -0.00002 2.12115 R16 2.12799 0.00000 0.00000 0.00001 0.00001 2.12800 R17 2.81435 0.00003 0.00000 -0.00004 -0.00004 2.81431 R18 2.66252 0.00001 0.00000 -0.00001 -0.00001 2.66251 R19 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R20 2.66183 0.00009 0.00000 -0.00010 -0.00010 2.66173 R21 2.06552 -0.00003 0.00000 -0.00012 -0.00012 2.06540 R22 2.81400 0.00002 0.00000 0.00014 0.00014 2.81414 R23 2.06528 0.00002 0.00000 0.00001 0.00001 2.06529 R24 2.66265 -0.00001 0.00000 -0.00006 -0.00006 2.66259 R25 2.30657 -0.00002 0.00000 -0.00002 -0.00002 2.30655 A1 2.06323 0.00003 0.00000 0.00008 0.00008 2.06331 A2 2.10700 -0.00001 0.00000 0.00008 0.00008 2.10708 A3 2.10026 -0.00001 0.00000 -0.00011 -0.00011 2.10015 A4 2.09376 -0.00001 0.00000 0.00000 0.00000 2.09377 A5 2.09374 -0.00001 0.00000 -0.00008 -0.00008 2.09366 A6 1.68872 -0.00004 0.00000 0.00000 0.00000 1.68872 A7 2.02848 0.00001 0.00000 0.00027 0.00027 2.02875 A8 1.71204 -0.00001 0.00000 -0.00045 -0.00045 1.71158 A9 1.65421 0.00006 0.00000 -0.00003 -0.00003 1.65419 A10 2.09375 0.00001 0.00000 0.00017 0.00017 2.09393 A11 2.09209 -0.00001 0.00000 0.00063 0.00063 2.09273 A12 1.68998 -0.00004 0.00000 -0.00110 -0.00110 1.68887 A13 2.02974 -0.00001 0.00000 -0.00046 -0.00046 2.02928 A14 1.71086 0.00000 0.00000 0.00017 0.00017 1.71103 A15 1.65512 0.00005 0.00000 0.00006 0.00006 1.65519 A16 2.06324 -0.00001 0.00000 0.00001 0.00001 2.06324 A17 2.10023 0.00000 0.00000 -0.00006 -0.00006 2.10016 A18 2.10713 0.00001 0.00000 0.00006 0.00006 2.10719 A19 1.92156 0.00001 0.00000 -0.00016 -0.00015 1.92141 A20 1.87530 -0.00001 0.00000 0.00006 0.00007 1.87537 A21 1.98165 0.00001 0.00000 0.00025 0.00024 1.98189 A22 1.85786 0.00000 0.00000 -0.00007 -0.00007 1.85779 A23 1.91896 -0.00001 0.00000 -0.00009 -0.00009 1.91887 A24 1.90383 0.00000 0.00000 -0.00001 -0.00001 1.90382 A25 1.98224 -0.00003 0.00000 -0.00016 -0.00016 1.98208 A26 1.92073 0.00002 0.00000 0.00013 0.00013 1.92086 A27 1.87584 0.00001 0.00000 -0.00005 -0.00005 1.87578 A28 1.91878 -0.00001 0.00000 0.00003 0.00003 1.91881 A29 1.90374 0.00002 0.00000 0.00005 0.00005 1.90379 A30 1.85782 -0.00002 0.00000 0.00001 0.00001 1.85783 A31 1.90274 0.00001 0.00000 0.00000 0.00000 1.90274 A32 2.35201 0.00000 0.00000 0.00000 0.00000 2.35200 A33 2.02840 -0.00001 0.00000 0.00001 0.00001 2.02841 A34 1.74883 0.00001 0.00000 -0.00190 -0.00190 1.74693 A35 1.87675 0.00001 0.00000 0.00051 0.00051 1.87726 A36 1.54717 0.00000 0.00000 -0.00031 -0.00031 1.54687 A37 1.86732 -0.00002 0.00000 0.00009 0.00009 1.86742 A38 2.10220 0.00003 0.00000 0.00068 0.00068 2.10288 A39 2.20163 -0.00001 0.00000 0.00004 0.00004 2.20167 A40 1.87849 -0.00002 0.00000 -0.00058 -0.00058 1.87791 A41 1.74370 0.00000 0.00000 0.00137 0.00138 1.74508 A42 1.54713 0.00002 0.00000 -0.00070 -0.00070 1.54643 A43 1.86762 -0.00001 0.00000 -0.00011 -0.00011 1.86751 A44 2.20136 -0.00001 0.00000 0.00031 0.00031 2.20166 A45 2.10375 0.00001 0.00000 -0.00017 -0.00017 2.10358 A46 1.90267 0.00001 0.00000 0.00006 0.00006 1.90273 A47 2.35209 0.00000 0.00000 -0.00004 -0.00003 2.35205 A48 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 A49 1.88438 0.00001 0.00000 -0.00004 -0.00004 1.88434 D1 -2.95429 0.00001 0.00000 0.00034 0.00034 -2.95396 D2 0.58726 0.00001 0.00000 -0.00025 -0.00025 0.58701 D3 -1.14944 -0.00003 0.00000 -0.00020 -0.00020 -1.14964 D4 0.01734 0.00002 0.00000 0.00065 0.00065 0.01799 D5 -2.72429 0.00003 0.00000 0.00006 0.00006 -2.72423 D6 1.82219 -0.00002 0.00000 0.00011 0.00011 1.82231 D7 -0.00204 0.00001 0.00000 0.00091 0.00091 -0.00113 D8 2.97098 0.00001 0.00000 0.00092 0.00092 2.97190 D9 -2.97436 0.00000 0.00000 0.00058 0.00059 -2.97377 D10 -0.00134 0.00000 0.00000 0.00060 0.00060 -0.00074 D11 -0.55584 -0.00002 0.00000 -0.00238 -0.00238 -0.55821 D12 -2.71536 -0.00001 0.00000 -0.00241 -0.00241 -2.71776 D13 1.55158 -0.00001 0.00000 -0.00245 -0.00245 1.54913 D14 2.97128 -0.00001 0.00000 -0.00289 -0.00289 2.96839 D15 0.81176 0.00000 0.00000 -0.00292 -0.00292 0.80884 D16 -1.20449 0.00000 0.00000 -0.00296 -0.00296 -1.20745 D17 1.20050 -0.00003 0.00000 -0.00241 -0.00241 1.19808 D18 -0.95903 -0.00002 0.00000 -0.00244 -0.00244 -0.96146 D19 -2.97527 -0.00002 0.00000 -0.00248 -0.00248 -2.97775 D20 -0.93836 0.00003 0.00000 -0.00300 -0.00300 -0.94136 D21 1.00950 0.00000 0.00000 -0.00352 -0.00352 1.00598 D22 -3.04525 0.00000 0.00000 -0.00348 -0.00348 -3.04873 D23 1.18497 0.00001 0.00000 -0.00310 -0.00310 1.18187 D24 3.13283 -0.00001 0.00000 -0.00362 -0.00362 3.12921 D25 -0.92191 -0.00002 0.00000 -0.00358 -0.00358 -0.92549 D26 -3.04968 0.00003 0.00000 -0.00291 -0.00291 -3.05260 D27 -1.10183 0.00001 0.00000 -0.00343 -0.00343 -1.10525 D28 1.12661 0.00000 0.00000 -0.00339 -0.00339 1.12322 D29 2.95346 0.00000 0.00000 0.00015 0.00015 2.95361 D30 -0.01886 0.00000 0.00000 0.00015 0.00015 -0.01871 D31 -0.58895 -0.00002 0.00000 0.00105 0.00105 -0.58790 D32 2.72191 -0.00002 0.00000 0.00105 0.00105 2.72296 D33 1.14922 0.00002 0.00000 0.00059 0.00059 1.14981 D34 -1.82310 0.00002 0.00000 0.00059 0.00059 -1.82251 D35 2.72915 0.00000 0.00000 -0.00366 -0.00366 2.72549 D36 -1.53760 0.00000 0.00000 -0.00379 -0.00379 -1.54139 D37 0.56919 0.00000 0.00000 -0.00361 -0.00361 0.56558 D38 -0.79904 -0.00001 0.00000 -0.00267 -0.00267 -0.80171 D39 1.21739 -0.00001 0.00000 -0.00280 -0.00280 1.21459 D40 -2.95900 -0.00001 0.00000 -0.00262 -0.00262 -2.96162 D41 0.97112 0.00001 0.00000 -0.00253 -0.00253 0.96859 D42 2.98755 0.00001 0.00000 -0.00266 -0.00266 2.98489 D43 -1.18884 0.00001 0.00000 -0.00248 -0.00248 -1.19132 D44 -0.99791 -0.00002 0.00000 -0.00396 -0.00396 -1.00187 D45 0.94872 -0.00003 0.00000 -0.00369 -0.00369 0.94503 D46 3.05678 -0.00002 0.00000 -0.00390 -0.00390 3.05288 D47 -3.12127 -0.00002 0.00000 -0.00391 -0.00391 -3.12518 D48 -1.17464 -0.00003 0.00000 -0.00365 -0.00365 -1.17829 D49 0.93342 -0.00002 0.00000 -0.00385 -0.00385 0.92957 D50 1.11212 -0.00002 0.00000 -0.00349 -0.00349 1.10863 D51 3.05875 -0.00003 0.00000 -0.00322 -0.00322 3.05552 D52 -1.11638 -0.00002 0.00000 -0.00342 -0.00342 -1.11981 D53 -0.00898 0.00002 0.00000 0.00403 0.00403 -0.00495 D54 2.15160 0.00002 0.00000 0.00411 0.00411 2.15571 D55 -2.10063 0.00001 0.00000 0.00417 0.00417 -2.09646 D56 -2.17036 0.00000 0.00000 0.00412 0.00412 -2.16624 D57 -0.00978 0.00001 0.00000 0.00420 0.00420 -0.00558 D58 2.02118 0.00000 0.00000 0.00426 0.00426 2.02544 D59 2.08166 0.00001 0.00000 0.00426 0.00426 2.08593 D60 -2.04094 0.00002 0.00000 0.00434 0.00434 -2.03659 D61 -0.00998 0.00000 0.00000 0.00440 0.00440 -0.00558 D62 1.95125 -0.00001 0.00000 -0.00129 -0.00129 1.94996 D63 -0.00392 -0.00002 0.00000 -0.00112 -0.00112 -0.00504 D64 -2.68312 -0.00001 0.00000 -0.00265 -0.00265 -2.68577 D65 -1.20056 0.00000 0.00000 -0.00118 -0.00118 -1.20174 D66 3.12744 -0.00001 0.00000 -0.00100 -0.00100 3.12644 D67 0.44824 0.00000 0.00000 -0.00253 -0.00253 0.44571 D68 0.00821 0.00001 0.00000 0.00066 0.00066 0.00887 D69 -3.12529 0.00000 0.00000 0.00057 0.00057 -3.12472 D70 -0.00666 0.00001 0.00000 0.00424 0.00424 -0.00242 D71 -1.86748 0.00001 0.00000 0.00298 0.00298 -1.86450 D72 1.76675 0.00002 0.00000 0.00299 0.00299 1.76974 D73 1.85910 0.00000 0.00000 0.00235 0.00235 1.86145 D74 -0.00172 0.00001 0.00000 0.00108 0.00108 -0.00063 D75 -2.65067 0.00002 0.00000 0.00110 0.00109 -2.64957 D76 -1.77885 0.00001 0.00000 0.00421 0.00421 -1.77464 D77 2.64351 0.00001 0.00000 0.00295 0.00295 2.64646 D78 -0.00544 0.00002 0.00000 0.00296 0.00296 -0.00248 D79 -1.94828 0.00001 0.00000 -0.00060 -0.00060 -1.94888 D80 1.20315 0.00002 0.00000 -0.00044 -0.00044 1.20271 D81 0.00683 -0.00001 0.00000 -0.00072 -0.00072 0.00611 D82 -3.12493 0.00000 0.00000 -0.00055 -0.00055 -3.12548 D83 2.68890 -0.00002 0.00000 -0.00057 -0.00057 2.68834 D84 -0.44285 -0.00001 0.00000 -0.00040 -0.00040 -0.44326 D85 -0.00928 0.00000 0.00000 0.00001 0.00001 -0.00927 D86 3.12453 -0.00001 0.00000 -0.00012 -0.00011 3.12441 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008775 0.001800 NO RMS Displacement 0.002718 0.001200 NO Predicted change in Energy=-7.494047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330411 -0.105723 -0.345593 2 6 0 -1.434176 -0.744506 0.508449 3 6 0 -1.461691 1.969644 0.473745 4 6 0 -2.344082 1.291295 -0.363974 5 1 0 -2.893760 -0.677017 -1.099018 6 1 0 -2.917740 1.831450 -1.132440 7 1 0 -1.319013 3.056693 0.359023 8 1 0 -1.270745 -1.831291 0.422183 9 6 0 -1.107841 1.394444 1.802515 10 1 0 -0.115975 1.793913 2.143757 11 1 0 -1.871668 1.762033 2.543864 12 6 0 -1.088749 -0.128298 1.820955 13 1 0 -0.085309 -0.494396 2.165926 14 1 0 -1.839157 -0.496717 2.575428 15 6 0 0.088972 -0.540151 -1.870300 16 6 0 0.372312 -0.086632 -0.480352 17 6 0 0.359335 1.321749 -0.496124 18 6 0 0.068884 1.738853 -1.895878 19 8 0 -0.095243 0.588699 -2.693023 20 1 0 0.945219 -0.718454 0.203128 21 1 0 0.918659 1.979124 0.174292 22 8 0 -0.002945 -1.627186 -2.417737 23 8 0 -0.041752 2.811509 -2.467688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393079 0.000000 3 C 2.394397 2.714511 0.000000 4 C 1.397205 2.394480 1.393034 0.000000 5 H 1.100631 2.172300 3.395470 2.171793 0.000000 6 H 2.171801 3.395442 2.172327 1.100632 2.508804 7 H 3.394155 3.805878 1.102359 2.165669 4.306542 8 H 2.165631 1.102385 3.806077 3.394206 2.506108 9 C 2.891288 2.521152 1.490535 2.496519 3.987399 10 H 3.835258 3.294762 2.151923 3.392020 4.933272 11 H 3.471011 3.258381 2.120513 2.983335 4.501580 12 C 2.497232 1.490538 2.520996 2.892234 3.476406 13 H 3.391059 2.151564 3.290805 3.832902 4.310523 14 H 2.987737 2.120804 3.262282 3.477358 3.827041 15 C 2.892554 2.831993 3.768047 3.397493 3.083877 16 C 2.706147 2.161926 2.915843 3.048117 3.376170 17 C 3.048781 2.914663 2.162533 2.706816 3.865381 18 C 3.400362 3.769224 2.830378 2.892999 3.904955 19 O 3.314909 3.717472 3.715187 3.312912 3.460432 20 H 3.377320 2.399046 3.618332 3.896177 4.054019 21 H 3.895295 3.614644 2.399131 3.377620 4.817773 22 O 3.467813 3.374924 4.840020 4.268067 3.316422 23 O 4.272176 4.841640 3.372980 3.469494 4.709249 6 7 8 9 10 6 H 0.000000 7 H 2.506314 0.000000 8 H 4.306404 4.888630 0.000000 9 C 3.475726 2.211636 3.512438 0.000000 10 H 4.311005 2.495434 4.176052 1.122417 0.000000 11 H 3.822865 2.599058 4.215994 1.126122 1.800989 12 C 3.988529 3.512042 2.211305 1.522974 2.178391 13 H 4.930663 4.170991 2.496634 2.178384 2.288622 14 H 4.509100 4.220157 2.596275 2.169956 2.898738 15 C 3.899903 4.459774 2.961647 4.320253 4.647850 16 C 3.863767 3.666828 2.560867 3.097728 3.265091 17 C 3.376967 2.560890 3.666348 2.727935 2.723569 18 C 3.084045 2.957623 4.462504 3.896333 4.044237 19 O 3.456347 4.111398 4.116147 4.678081 4.984718 20 H 4.817490 4.404860 2.489355 3.352228 3.347261 21 H 4.055528 2.490473 4.401613 2.664519 2.232389 22 O 4.702146 5.601888 3.116749 5.306748 5.702974 23 O 3.318841 3.111560 5.605120 4.623770 4.722969 11 12 13 14 15 11 H 0.000000 12 C 2.170002 0.000000 13 H 2.902652 1.122464 0.000000 14 H 2.259204 1.126087 1.801023 0.000000 15 C 5.350607 3.896411 4.040245 4.846036 0.000000 16 C 4.195103 2.726252 2.716335 3.794279 1.489267 17 C 3.796413 3.093290 3.253091 4.192209 2.329834 18 C 4.845367 4.317548 4.637826 5.350791 2.279236 19 O 5.653086 4.677301 4.978210 5.654727 1.408940 20 H 4.423427 2.665085 2.228175 3.664659 2.250346 21 H 3.667141 3.344012 3.330595 4.415970 3.348952 22 O 6.292568 4.625165 4.722284 5.438873 1.220566 23 O 5.437430 5.303879 5.692213 6.293492 3.406991 16 17 18 19 20 16 C 0.000000 17 C 1.408529 0.000000 18 C 2.329845 1.489177 0.000000 19 O 2.360211 2.360162 1.408983 0.000000 20 H 1.092963 2.234870 3.348455 3.343487 0.000000 21 H 2.234816 1.092906 2.250655 3.344065 2.697863 22 O 2.503514 3.538369 3.407010 2.234826 2.931509 23 O 3.538386 2.503461 1.220573 2.234842 4.535197 21 22 23 21 H 0.000000 22 O 4.535795 0.000000 23 O 2.931776 4.439145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847211 0.701107 1.435419 2 6 0 -1.304266 1.357825 0.295028 3 6 0 -1.302886 -1.356683 0.299197 4 6 0 -0.845837 -0.696096 1.437299 5 1 0 -0.351279 1.258478 2.244601 6 1 0 -0.348214 -1.250322 2.247605 7 1 0 -1.151811 -2.443692 0.195360 8 1 0 -1.155387 2.444933 0.188801 9 6 0 -2.402094 -0.762792 -0.513655 10 1 0 -2.355275 -1.149384 -1.566353 11 1 0 -3.376178 -1.128430 -0.082817 12 6 0 -2.400560 0.760172 -0.519008 13 1 0 -2.347089 1.139210 -1.574184 14 1 0 -3.376264 1.130734 -0.096209 15 6 0 1.467542 1.139108 -0.242956 16 6 0 0.277576 0.704483 -1.025897 17 6 0 0.276696 -0.704046 -1.025769 18 6 0 1.466508 -1.140128 -0.243574 19 8 0 2.155142 -0.000921 0.218186 20 1 0 -0.140672 1.349361 -1.802923 21 1 0 -0.144263 -1.348499 -1.801601 22 8 0 1.950418 2.218777 0.058583 23 8 0 1.948644 -2.220367 0.057134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577249 0.8580785 0.6509618 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 468.6206073554 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) = -0.515042751560E-01 A.U. after 12 cycles Convg = 0.7397D-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 0.000013928 -0.000007987 0.000016524 2 6 0.000032780 -0.000007347 -0.000025732 3 6 0.000048840 0.000004593 0.000010482 4 6 -0.000034725 -0.000007004 -0.000014008 5 1 -0.000002524 -0.000001923 0.000001856 6 1 -0.000000759 -0.000001724 -0.000000361 7 1 0.000001196 0.000002258 0.000008877 8 1 0.000003294 0.000003685 -0.000010416 9 6 0.000000926 -0.000007436 -0.000013934 10 1 -0.000000442 -0.000000141 -0.000001227 11 1 0.000004442 0.000003243 0.000001563 12 6 -0.000035167 0.000011506 0.000019737 13 1 -0.000021046 -0.000003308 0.000046421 14 1 -0.000004151 0.000000758 -0.000002677 15 6 0.000001429 -0.000000161 -0.000006170 16 6 0.000014326 -0.000011140 -0.000019717 17 6 -0.000032507 0.000003332 0.000008659 18 6 -0.000020220 0.000000884 -0.000003398 19 8 -0.000004082 0.000008016 0.000001477 20 1 -0.000006768 0.000005773 -0.000000653 21 1 0.000032508 0.000004963 -0.000017119 22 8 0.000005202 0.000002272 -0.000001505 23 8 0.000003520 -0.000003114 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048840 RMS 0.000014803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042410 RMS 0.000010966 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06166 0.00140 0.00478 0.00830 0.01036 Eigenvalues --- 0.01083 0.01203 0.01207 0.01788 0.01873 Eigenvalues --- 0.02186 0.02451 0.02490 0.03113 0.03149 Eigenvalues --- 0.03442 0.03550 0.03697 0.03720 0.03866 Eigenvalues --- 0.03868 0.04379 0.04666 0.04917 0.05005 Eigenvalues --- 0.05823 0.07214 0.07686 0.07969 0.08152 Eigenvalues --- 0.09312 0.10933 0.11073 0.11675 0.12232 Eigenvalues --- 0.13185 0.14361 0.16732 0.17227 0.24900 Eigenvalues --- 0.30732 0.31422 0.31587 0.32107 0.33622 Eigenvalues --- 0.34530 0.35223 0.35283 0.35548 0.36314 Eigenvalues --- 0.37224 0.37731 0.38874 0.39491 0.40041 Eigenvalues --- 0.40746 0.44805 0.49457 0.52817 0.60529 Eigenvalues --- 0.66942 1.17512 1.18371 Eigenvectors required to have negative eigenvalues: R10 R6 D77 R20 D75 1 -0.57633 -0.53568 -0.14411 0.14326 0.14036 D32 R2 D5 D31 D67 1 -0.12666 -0.12491 0.12370 -0.12220 0.12111 RFO step: Lambda0=1.119496265D-08 Lambda=-9.56080175D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209663 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00002 0.00000 -0.00007 -0.00007 2.63247 R2 2.64034 -0.00001 0.00000 0.00007 0.00007 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.08321 0.00000 0.00000 -0.00004 -0.00004 2.08317 R5 2.81671 0.00004 0.00000 -0.00001 -0.00001 2.81670 R6 4.08545 0.00002 0.00000 0.00071 0.00071 4.08616 R7 2.63245 0.00002 0.00000 0.00004 0.00004 2.63249 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R10 4.08660 0.00000 0.00000 -0.00017 -0.00017 4.08642 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12106 0.00000 0.00000 0.00002 0.00002 2.12108 R13 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12806 R14 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87800 R15 2.12115 0.00000 0.00000 -0.00006 -0.00006 2.12109 R16 2.12800 0.00000 0.00000 0.00005 0.00005 2.12805 R17 2.81431 0.00001 0.00000 -0.00007 -0.00007 2.81424 R18 2.66251 0.00001 0.00000 0.00005 0.00005 2.66256 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66173 0.00000 0.00000 -0.00008 -0.00008 2.66165 R21 2.06540 -0.00001 0.00000 -0.00006 -0.00006 2.06534 R22 2.81414 0.00000 0.00000 0.00009 0.00009 2.81423 R23 2.06529 0.00001 0.00000 0.00005 0.00005 2.06534 R24 2.66259 0.00000 0.00000 -0.00004 -0.00004 2.66256 R25 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 A1 2.06331 0.00001 0.00000 -0.00004 -0.00004 2.06327 A2 2.10708 -0.00001 0.00000 0.00008 0.00008 2.10716 A3 2.10015 -0.00001 0.00000 -0.00003 -0.00003 2.10012 A4 2.09377 0.00000 0.00000 0.00013 0.00013 2.09390 A5 2.09366 -0.00001 0.00000 -0.00056 -0.00056 2.09310 A6 1.68872 -0.00003 0.00000 0.00003 0.00003 1.68874 A7 2.02875 0.00001 0.00000 0.00032 0.00032 2.02907 A8 1.71158 0.00000 0.00000 -0.00053 -0.00053 1.71105 A9 1.65419 0.00004 0.00000 0.00077 0.00077 1.65496 A10 2.09393 0.00001 0.00000 -0.00002 -0.00002 2.09391 A11 2.09273 -0.00001 0.00000 0.00025 0.00025 2.09298 A12 1.68887 -0.00002 0.00000 -0.00020 -0.00020 1.68868 A13 2.02928 0.00000 0.00000 -0.00018 -0.00018 2.02910 A14 1.71103 0.00000 0.00000 0.00011 0.00011 1.71114 A15 1.65519 0.00004 0.00000 -0.00002 -0.00002 1.65517 A16 2.06324 -0.00001 0.00000 0.00002 0.00002 2.06327 A17 2.10016 0.00000 0.00000 -0.00004 -0.00004 2.10012 A18 2.10719 0.00001 0.00000 -0.00003 -0.00003 2.10716 A19 1.92141 0.00001 0.00000 -0.00008 -0.00008 1.92133 A20 1.87537 -0.00001 0.00000 0.00009 0.00009 1.87546 A21 1.98189 0.00001 0.00000 0.00010 0.00010 1.98199 A22 1.85779 0.00000 0.00000 -0.00010 -0.00010 1.85769 A23 1.91887 -0.00001 0.00000 0.00002 0.00002 1.91889 A24 1.90382 0.00000 0.00000 -0.00004 -0.00004 1.90378 A25 1.98208 -0.00002 0.00000 -0.00008 -0.00008 1.98199 A26 1.92086 0.00002 0.00000 0.00037 0.00037 1.92123 A27 1.87578 0.00000 0.00000 -0.00030 -0.00030 1.87548 A28 1.91881 -0.00001 0.00000 0.00010 0.00010 1.91891 A29 1.90379 0.00002 0.00000 -0.00005 -0.00005 1.90375 A30 1.85783 -0.00001 0.00000 -0.00005 -0.00005 1.85777 A31 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A32 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A33 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A34 1.74693 0.00000 0.00000 -0.00116 -0.00116 1.74578 A35 1.87726 0.00000 0.00000 0.00035 0.00034 1.87761 A36 1.54687 0.00000 0.00000 -0.00023 -0.00023 1.54664 A37 1.86742 0.00000 0.00000 0.00005 0.00005 1.86747 A38 2.10288 0.00001 0.00000 0.00041 0.00041 2.10329 A39 2.20167 -0.00001 0.00000 0.00004 0.00004 2.20171 A40 1.87791 0.00000 0.00000 -0.00036 -0.00036 1.87755 A41 1.74508 -0.00001 0.00000 0.00068 0.00068 1.74576 A42 1.54643 0.00001 0.00000 0.00035 0.00035 1.54678 A43 1.86751 0.00000 0.00000 -0.00002 -0.00002 1.86749 A44 2.20166 -0.00001 0.00000 0.00002 0.00002 2.20168 A45 2.10358 0.00000 0.00000 -0.00033 -0.00033 2.10325 A46 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90271 A47 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A48 2.02837 0.00000 0.00000 0.00003 0.00003 2.02840 A49 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -2.95396 0.00000 0.00000 0.00042 0.00042 -2.95354 D2 0.58701 0.00002 0.00000 0.00064 0.00064 0.58765 D3 -1.14964 -0.00001 0.00000 -0.00016 -0.00016 -1.14980 D4 0.01799 0.00001 0.00000 0.00049 0.00049 0.01848 D5 -2.72423 0.00002 0.00000 0.00071 0.00071 -2.72352 D6 1.82231 -0.00001 0.00000 -0.00009 -0.00009 1.82222 D7 -0.00113 0.00000 0.00000 0.00110 0.00110 -0.00003 D8 2.97190 0.00000 0.00000 0.00078 0.00078 2.97268 D9 -2.97377 0.00000 0.00000 0.00102 0.00102 -2.97275 D10 -0.00074 0.00000 0.00000 0.00070 0.00070 -0.00004 D11 -0.55821 -0.00002 0.00000 -0.00360 -0.00360 -0.56181 D12 -2.71776 -0.00001 0.00000 -0.00395 -0.00395 -2.72171 D13 1.54913 -0.00001 0.00000 -0.00392 -0.00392 1.54522 D14 2.96839 -0.00001 0.00000 -0.00335 -0.00335 2.96504 D15 0.80884 0.00000 0.00000 -0.00371 -0.00371 0.80514 D16 -1.20745 0.00000 0.00000 -0.00367 -0.00367 -1.21112 D17 1.19808 -0.00003 0.00000 -0.00321 -0.00321 1.19487 D18 -0.96146 -0.00002 0.00000 -0.00357 -0.00357 -0.96503 D19 -2.97775 -0.00002 0.00000 -0.00353 -0.00353 -2.98128 D20 -0.94136 0.00001 0.00000 -0.00172 -0.00172 -0.94308 D21 1.00598 0.00001 0.00000 -0.00203 -0.00203 1.00395 D22 -3.04873 0.00000 0.00000 -0.00200 -0.00200 -3.05073 D23 1.18187 0.00000 0.00000 -0.00170 -0.00170 1.18017 D24 3.12921 0.00000 0.00000 -0.00201 -0.00201 3.12720 D25 -0.92549 -0.00001 0.00000 -0.00198 -0.00198 -0.92747 D26 -3.05260 0.00002 0.00000 -0.00130 -0.00130 -3.05390 D27 -1.10525 0.00002 0.00000 -0.00161 -0.00161 -1.10687 D28 1.12322 0.00001 0.00000 -0.00158 -0.00158 1.12164 D29 2.95361 0.00000 0.00000 -0.00003 -0.00003 2.95359 D30 -0.01871 0.00000 0.00000 0.00029 0.00029 -0.01842 D31 -0.58790 -0.00002 0.00000 0.00006 0.00006 -0.58784 D32 2.72296 -0.00001 0.00000 0.00038 0.00038 2.72334 D33 1.14981 0.00001 0.00000 -0.00003 -0.00003 1.14978 D34 -1.82251 0.00002 0.00000 0.00029 0.00029 -1.82222 D35 2.72549 0.00001 0.00000 -0.00300 -0.00300 2.72249 D36 -1.54139 0.00000 0.00000 -0.00312 -0.00312 -1.54451 D37 0.56558 0.00001 0.00000 -0.00304 -0.00304 0.56254 D38 -0.80171 0.00000 0.00000 -0.00289 -0.00289 -0.80460 D39 1.21459 -0.00001 0.00000 -0.00300 -0.00300 1.21159 D40 -2.96162 0.00000 0.00000 -0.00293 -0.00293 -2.96455 D41 0.96859 0.00001 0.00000 -0.00281 -0.00281 0.96578 D42 2.98489 0.00001 0.00000 -0.00292 -0.00292 2.98197 D43 -1.19132 0.00001 0.00000 -0.00285 -0.00285 -1.19417 D44 -1.00187 0.00000 0.00000 -0.00213 -0.00213 -1.00400 D45 0.94503 0.00000 0.00000 -0.00199 -0.00199 0.94304 D46 3.05288 0.00000 0.00000 -0.00221 -0.00221 3.05067 D47 -3.12518 -0.00001 0.00000 -0.00208 -0.00208 -3.12727 D48 -1.17829 0.00000 0.00000 -0.00194 -0.00194 -1.18023 D49 0.92957 0.00000 0.00000 -0.00216 -0.00216 0.92740 D50 1.10863 -0.00001 0.00000 -0.00191 -0.00191 1.10672 D51 3.05552 -0.00001 0.00000 -0.00177 -0.00177 3.05375 D52 -1.11981 -0.00001 0.00000 -0.00199 -0.00199 -1.12180 D53 -0.00495 0.00001 0.00000 0.00448 0.00448 -0.00047 D54 2.15571 0.00002 0.00000 0.00498 0.00498 2.16069 D55 -2.09646 0.00001 0.00000 0.00495 0.00495 -2.09151 D56 -2.16624 0.00000 0.00000 0.00449 0.00449 -2.16175 D57 -0.00558 0.00001 0.00000 0.00499 0.00499 -0.00058 D58 2.02544 0.00000 0.00000 0.00496 0.00496 2.03039 D59 2.08593 0.00000 0.00000 0.00463 0.00463 2.09055 D60 -2.03659 0.00002 0.00000 0.00513 0.00513 -2.03146 D61 -0.00558 0.00000 0.00000 0.00509 0.00509 -0.00049 D62 1.94996 -0.00001 0.00000 -0.00072 -0.00073 1.94924 D63 -0.00504 -0.00001 0.00000 -0.00065 -0.00065 -0.00569 D64 -2.68577 0.00000 0.00000 -0.00160 -0.00160 -2.68737 D65 -1.20174 -0.00001 0.00000 -0.00079 -0.00079 -1.20253 D66 3.12644 0.00000 0.00000 -0.00071 -0.00071 3.12573 D67 0.44571 0.00000 0.00000 -0.00166 -0.00166 0.44405 D68 0.00887 0.00000 0.00000 0.00032 0.00032 0.00919 D69 -3.12472 0.00000 0.00000 0.00037 0.00037 -3.12435 D70 -0.00242 0.00000 0.00000 0.00245 0.00245 0.00003 D71 -1.86450 0.00001 0.00000 0.00184 0.00184 -1.86267 D72 1.76974 0.00001 0.00000 0.00263 0.00263 1.77237 D73 1.86145 0.00000 0.00000 0.00131 0.00131 1.86276 D74 -0.00063 0.00001 0.00000 0.00070 0.00070 0.00006 D75 -2.64957 0.00001 0.00000 0.00149 0.00149 -2.64808 D76 -1.77464 0.00000 0.00000 0.00245 0.00245 -1.77219 D77 2.64646 0.00000 0.00000 0.00184 0.00184 2.64830 D78 -0.00248 0.00001 0.00000 0.00264 0.00264 0.00016 D79 -1.94888 0.00000 0.00000 -0.00040 -0.00040 -1.94928 D80 1.20271 0.00000 0.00000 -0.00023 -0.00023 1.20248 D81 0.00611 0.00000 0.00000 -0.00053 -0.00053 0.00559 D82 -3.12548 0.00000 0.00000 -0.00035 -0.00035 -3.12583 D83 2.68834 -0.00001 0.00000 -0.00115 -0.00115 2.68718 D84 -0.44326 0.00000 0.00000 -0.00098 -0.00098 -0.44424 D85 -0.00927 0.00000 0.00000 0.00011 0.00011 -0.00915 D86 3.12441 0.00000 0.00000 -0.00002 -0.00002 3.12439 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009342 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-4.724475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329928 -0.105284 -0.346204 2 6 0 -1.433944 -0.744534 0.507694 3 6 0 -1.461396 1.969647 0.474623 4 6 0 -2.344049 1.291782 -0.363244 5 1 0 -2.892760 -0.676010 -1.100447 6 1 0 -2.918084 1.832450 -1.131066 7 1 0 -1.319138 3.056853 0.360803 8 1 0 -1.269693 -1.831090 0.420345 9 6 0 -1.106320 1.393571 1.802685 10 1 0 -0.112921 1.790876 2.142022 11 1 0 -1.867823 1.762834 2.545585 12 6 0 -1.090570 -0.129207 1.821144 13 1 0 -0.089053 -0.497568 2.169182 14 1 0 -1.844101 -0.495981 2.573341 15 6 0 0.090182 -0.540545 -1.869272 16 6 0 0.373171 -0.085283 -0.479860 17 6 0 0.358990 1.323025 -0.497092 18 6 0 0.067151 1.738406 -1.897120 19 8 0 -0.095890 0.587271 -2.693037 20 1 0 0.945835 -0.715922 0.204862 21 1 0 0.918792 1.981603 0.171785 22 8 0 -0.000215 -1.628225 -2.415684 23 8 0 -0.045111 2.810366 -2.469909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393044 0.000000 3 C 2.394461 2.714521 0.000000 4 C 1.397242 2.394453 1.393054 0.000000 5 H 1.100631 2.172316 3.395460 2.171810 0.000000 6 H 2.171808 3.395446 2.172326 1.100631 2.508775 7 H 3.394210 3.805955 1.102365 2.165678 4.306483 8 H 2.165664 1.102367 3.805955 3.394198 2.506265 9 C 2.891627 2.521077 1.490534 2.496714 3.987819 10 H 3.834295 3.293089 2.151875 3.391664 4.932204 11 H 3.473594 3.260083 2.120575 2.984957 4.504665 12 C 2.496794 1.490531 2.521075 2.891707 3.476000 13 H 3.391545 2.151805 3.292720 3.834053 4.310811 14 H 2.985367 2.120590 3.260430 3.474130 3.824764 15 C 2.892425 2.830997 3.768594 3.398680 3.083405 16 C 2.706476 2.162300 2.915375 3.048474 3.376447 17 C 3.048461 2.915306 2.162442 2.706532 3.864461 18 C 3.398606 3.768476 2.831093 2.892427 3.901944 19 O 3.313334 3.716016 3.716132 3.313381 3.457557 20 H 3.377452 2.399141 3.616603 3.895762 4.054656 21 H 3.895843 3.616632 2.399405 3.377609 4.817614 22 O 3.468380 3.373815 4.840827 4.269954 3.317134 23 O 4.269839 4.840691 3.373861 3.468321 4.705246 6 7 8 9 10 6 H 0.000000 7 H 2.506285 0.000000 8 H 4.306460 4.888555 0.000000 9 C 3.475917 2.211520 3.512262 0.000000 10 H 4.310891 2.496077 4.173839 1.122428 0.000000 11 H 3.824351 2.597848 4.217901 1.126119 1.800925 12 C 3.987913 3.512238 2.211499 1.522971 2.178412 13 H 4.931941 4.173398 2.496121 2.178430 2.288730 14 H 4.505293 4.218239 2.597663 2.169939 2.900471 15 C 3.902014 4.461018 2.959241 4.319223 4.644056 16 C 3.864470 3.666557 2.560705 3.096113 3.260449 17 C 3.376485 2.560910 3.666433 2.727835 2.721490 18 C 3.083393 2.959445 4.460840 3.896729 4.043494 19 O 3.457600 4.113527 4.113323 4.677884 4.982645 20 H 4.817549 4.403210 2.489698 3.348782 3.340299 21 H 4.054785 2.490024 4.403166 2.665838 2.232183 22 O 4.705366 5.603427 3.113806 5.305596 5.698740 23 O 3.317045 3.113973 5.603238 4.624773 4.723755 11 12 13 14 15 11 H 0.000000 12 C 2.169967 0.000000 13 H 2.900883 1.122433 0.000000 14 H 2.259110 1.126114 1.800983 0.000000 15 C 5.350729 3.896478 4.042657 4.845642 0.000000 16 C 4.194152 2.727469 2.720488 3.795656 1.489232 17 C 3.796052 3.095871 3.259496 4.194037 2.329813 18 C 4.845859 4.319002 4.643144 5.350737 2.279237 19 O 5.653747 4.677666 4.981776 5.653708 1.408964 20 H 4.420395 2.665248 2.230969 3.666307 2.250540 21 H 3.667153 3.348647 3.339406 4.420347 3.348692 22 O 6.292967 4.624569 4.723057 5.438038 1.220568 23 O 5.438270 5.305394 5.697852 6.293064 3.407003 16 17 18 19 20 16 C 0.000000 17 C 1.408484 0.000000 18 C 2.329831 1.489225 0.000000 19 O 2.360190 2.360174 1.408963 0.000000 20 H 1.092929 2.234822 3.348752 3.343848 0.000000 21 H 2.234807 1.092932 2.250512 3.343792 2.697864 22 O 2.503498 3.538347 3.407000 2.234838 2.931649 23 O 3.538366 2.503495 1.220569 2.234841 4.535535 21 22 23 21 H 0.000000 22 O 4.535464 0.000000 23 O 2.931638 4.439149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846243 0.698558 1.436180 2 6 0 -1.303385 1.357279 0.297023 3 6 0 -1.303600 -1.357242 0.296901 4 6 0 -0.846335 -0.698683 1.436115 5 1 0 -0.349231 1.254256 2.245852 6 1 0 -0.349362 -1.254518 2.245716 7 1 0 -1.153576 -2.444266 0.191647 8 1 0 -1.153171 2.444289 0.191863 9 6 0 -2.401780 -0.761343 -0.515870 10 1 0 -2.352767 -1.144375 -1.569781 11 1 0 -3.376414 -1.129152 -0.088144 12 6 0 -2.401442 0.761627 -0.516091 13 1 0 -2.351645 1.144354 -1.570082 14 1 0 -3.376127 1.129957 -0.088944 15 6 0 1.467050 1.139575 -0.243195 16 6 0 0.277315 0.704289 -1.026054 17 6 0 0.277293 -0.704196 -1.026149 18 6 0 1.466950 -1.139662 -0.243285 19 8 0 2.154958 -0.000093 0.218454 20 1 0 -0.142268 1.349050 -1.802409 21 1 0 -0.142200 -1.348814 -1.802675 22 8 0 1.949621 2.219496 0.057938 23 8 0 1.949400 -2.219653 0.057796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577696 0.8580830 0.6509519 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 468.6207337677 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) = -0.515047850199E-01 A.U. after 12 cycles Convg = 0.5973D-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 -0.000003846 0.000007148 -0.000001490 2 6 0.000011650 -0.000005228 -0.000000299 3 6 0.000002151 -0.000004239 0.000002491 4 6 0.000006762 -0.000000172 -0.000006369 5 1 -0.000001395 -0.000000071 0.000000947 6 1 -0.000000662 0.000000129 0.000000303 7 1 0.000003584 -0.000001460 0.000000734 8 1 -0.000003322 -0.000002234 0.000003559 9 6 0.000003429 0.000000176 0.000000004 10 1 0.000001529 0.000000249 -0.000003097 11 1 -0.000000807 -0.000000626 -0.000001174 12 6 -0.000014832 0.000003445 0.000003869 13 1 -0.000005376 0.000001293 0.000011111 14 1 0.000003099 -0.000002156 0.000002177 15 6 -0.000001196 0.000001620 -0.000003215 16 6 0.000001711 -0.000004389 -0.000015280 17 6 -0.000001821 0.000012675 0.000007674 18 6 0.000000140 -0.000002806 -0.000002881 19 8 -0.000002222 -0.000001491 0.000001010 20 1 0.000009710 -0.000000615 -0.000005531 21 1 -0.000007797 0.000000368 0.000004310 22 8 -0.000000472 0.000000890 0.000000498 23 8 -0.000000017 -0.000002505 0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015280 RMS 0.000004770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013016 RMS 0.000003475 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06076 0.00129 0.00420 0.00832 0.01014 Eigenvalues --- 0.01087 0.01208 0.01221 0.01790 0.01871 Eigenvalues --- 0.02188 0.02450 0.02505 0.03127 0.03144 Eigenvalues --- 0.03446 0.03555 0.03696 0.03715 0.03865 Eigenvalues --- 0.03869 0.04378 0.04668 0.04872 0.04994 Eigenvalues --- 0.05799 0.07213 0.07679 0.07968 0.08136 Eigenvalues --- 0.09291 0.10926 0.11072 0.11674 0.12089 Eigenvalues --- 0.13185 0.14361 0.16731 0.17212 0.24901 Eigenvalues --- 0.30730 0.31422 0.31586 0.32105 0.33621 Eigenvalues --- 0.34529 0.35223 0.35283 0.35548 0.36314 Eigenvalues --- 0.37223 0.37731 0.38872 0.39494 0.40042 Eigenvalues --- 0.40742 0.44792 0.49455 0.52804 0.60529 Eigenvalues --- 0.66943 1.17512 1.18371 Eigenvectors required to have negative eigenvalues: R10 R6 R20 D77 D75 1 -0.57716 -0.53343 0.14271 -0.14151 0.13995 D32 D5 R2 D31 D2 1 -0.12700 0.12584 -0.12464 -0.12203 0.12109 RFO step: Lambda0=5.792079039D-10 Lambda=-3.27846035D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020817 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00001 0.00000 0.00001 0.00001 2.63248 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R5 2.81670 0.00001 0.00000 -0.00001 -0.00001 2.81669 R6 4.08616 0.00001 0.00000 0.00024 0.00024 4.08640 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R10 4.08642 -0.00001 0.00000 -0.00014 -0.00014 4.08628 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87798 R15 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81423 R18 2.66256 0.00000 0.00000 0.00000 0.00000 2.66256 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66165 0.00000 0.00000 0.00000 0.00000 2.66165 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81423 0.00000 0.00000 0.00002 0.00002 2.81424 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 2.09390 0.00000 0.00000 0.00003 0.00003 2.09393 A5 2.09310 0.00000 0.00000 -0.00006 -0.00006 2.09304 A6 1.68874 -0.00001 0.00000 -0.00013 -0.00013 1.68861 A7 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02906 A8 1.71105 0.00000 0.00000 0.00005 0.00005 1.71111 A9 1.65496 0.00001 0.00000 0.00019 0.00019 1.65515 A10 2.09391 0.00000 0.00000 0.00000 0.00000 2.09390 A11 2.09298 0.00000 0.00000 0.00006 0.00006 2.09304 A12 1.68868 -0.00001 0.00000 -0.00008 -0.00008 1.68860 A13 2.02910 0.00000 0.00000 -0.00003 -0.00003 2.02907 A14 1.71114 0.00000 0.00000 -0.00002 -0.00002 1.71112 A15 1.65517 0.00001 0.00000 0.00003 0.00003 1.65520 A16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A17 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A20 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A25 1.98199 -0.00001 0.00000 0.00000 0.00000 1.98200 A26 1.92123 0.00001 0.00000 0.00006 0.00006 1.92130 A27 1.87548 0.00000 0.00000 -0.00003 -0.00003 1.87546 A28 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A29 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A30 1.85777 0.00000 0.00000 -0.00006 -0.00006 1.85772 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A33 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A34 1.74578 0.00000 0.00000 -0.00009 -0.00009 1.74569 A35 1.87761 -0.00001 0.00000 -0.00004 -0.00004 1.87757 A36 1.54664 0.00001 0.00000 0.00007 0.00007 1.54671 A37 1.86747 0.00000 0.00000 0.00002 0.00002 1.86748 A38 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A39 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A40 1.87755 0.00001 0.00000 0.00003 0.00003 1.87758 A41 1.74576 0.00000 0.00000 0.00002 0.00002 1.74577 A42 1.54678 0.00000 0.00000 -0.00009 -0.00009 1.54669 A43 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86747 A44 2.20168 0.00000 0.00000 0.00002 0.00002 2.20170 A45 2.10325 0.00000 0.00000 0.00003 0.00003 2.10328 A46 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A47 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A48 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95357 D2 0.58765 0.00000 0.00000 0.00009 0.00009 0.58774 D3 -1.14980 0.00000 0.00000 -0.00004 -0.00004 -1.14984 D4 0.01848 0.00000 0.00000 -0.00003 -0.00003 0.01845 D5 -2.72352 0.00000 0.00000 0.00009 0.00009 -2.72343 D6 1.82222 0.00000 0.00000 -0.00004 -0.00004 1.82218 D7 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00002 D8 2.97268 0.00000 0.00000 0.00007 0.00007 2.97275 D9 -2.97275 0.00000 0.00000 0.00004 0.00004 -2.97272 D10 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D11 -0.56181 0.00000 0.00000 -0.00038 -0.00038 -0.56219 D12 -2.72171 0.00000 0.00000 -0.00042 -0.00042 -2.72213 D13 1.54522 0.00000 0.00000 -0.00037 -0.00037 1.54485 D14 2.96504 0.00000 0.00000 -0.00027 -0.00027 2.96477 D15 0.80514 0.00000 0.00000 -0.00031 -0.00031 0.80483 D16 -1.21112 0.00000 0.00000 -0.00026 -0.00026 -1.21138 D17 1.19487 -0.00001 0.00000 -0.00043 -0.00043 1.19445 D18 -0.96503 -0.00001 0.00000 -0.00046 -0.00046 -0.96549 D19 -2.98128 0.00000 0.00000 -0.00041 -0.00041 -2.98170 D20 -0.94308 0.00000 0.00000 0.00001 0.00001 -0.94307 D21 1.00395 0.00000 0.00000 -0.00002 -0.00002 1.00393 D22 -3.05073 0.00000 0.00000 0.00000 0.00000 -3.05073 D23 1.18017 0.00000 0.00000 0.00002 0.00002 1.18020 D24 3.12720 0.00000 0.00000 -0.00001 -0.00001 3.12720 D25 -0.92747 0.00000 0.00000 0.00001 0.00001 -0.92746 D26 -3.05390 0.00000 0.00000 0.00006 0.00006 -3.05384 D27 -1.10687 0.00001 0.00000 0.00003 0.00003 -1.10684 D28 1.12164 0.00000 0.00000 0.00005 0.00005 1.12169 D29 2.95359 0.00000 0.00000 0.00003 0.00003 2.95361 D30 -0.01842 0.00000 0.00000 0.00001 0.00001 -0.01841 D31 -0.58784 0.00000 0.00000 0.00010 0.00010 -0.58775 D32 2.72334 0.00000 0.00000 0.00008 0.00008 2.72342 D33 1.14978 0.00001 0.00000 0.00010 0.00010 1.14988 D34 -1.82222 0.00000 0.00000 0.00008 0.00008 -1.82214 D35 2.72249 0.00000 0.00000 -0.00040 -0.00040 2.72208 D36 -1.54451 0.00000 0.00000 -0.00039 -0.00039 -1.54491 D37 0.56254 0.00000 0.00000 -0.00038 -0.00038 0.56215 D38 -0.80460 0.00000 0.00000 -0.00033 -0.00033 -0.80492 D39 1.21159 0.00000 0.00000 -0.00032 -0.00032 1.21127 D40 -2.96455 0.00000 0.00000 -0.00031 -0.00031 -2.96486 D41 0.96578 0.00000 0.00000 -0.00034 -0.00034 0.96544 D42 2.98197 0.00000 0.00000 -0.00033 -0.00033 2.98163 D43 -1.19417 0.00000 0.00000 -0.00032 -0.00032 -1.19449 D44 -1.00400 0.00000 0.00000 -0.00012 -0.00012 -1.00411 D45 0.94304 -0.00001 0.00000 -0.00013 -0.00013 0.94291 D46 3.05067 0.00000 0.00000 -0.00011 -0.00011 3.05056 D47 -3.12727 0.00000 0.00000 -0.00009 -0.00009 -3.12736 D48 -1.18023 0.00000 0.00000 -0.00010 -0.00010 -1.18033 D49 0.92740 0.00000 0.00000 -0.00009 -0.00009 0.92732 D50 1.10672 0.00000 0.00000 -0.00006 -0.00006 1.10666 D51 3.05375 0.00000 0.00000 -0.00007 -0.00007 3.05368 D52 -1.12180 0.00000 0.00000 -0.00005 -0.00005 -1.12185 D53 -0.00047 0.00000 0.00000 0.00050 0.00050 0.00003 D54 2.16069 0.00001 0.00000 0.00058 0.00058 2.16127 D55 -2.09151 0.00000 0.00000 0.00052 0.00052 -2.09100 D56 -2.16175 0.00000 0.00000 0.00053 0.00053 -2.16122 D57 -0.00058 0.00000 0.00000 0.00061 0.00061 0.00003 D58 2.03039 0.00000 0.00000 0.00055 0.00055 2.03094 D59 2.09055 0.00000 0.00000 0.00052 0.00052 2.09107 D60 -2.03146 0.00000 0.00000 0.00059 0.00059 -2.03087 D61 -0.00049 0.00000 0.00000 0.00053 0.00053 0.00005 D62 1.94924 -0.00001 0.00000 -0.00004 -0.00004 1.94920 D63 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D64 -2.68737 0.00000 0.00000 -0.00001 -0.00001 -2.68738 D65 -1.20253 0.00000 0.00000 -0.00003 -0.00003 -1.20256 D66 3.12573 0.00000 0.00000 0.00004 0.00004 3.12577 D67 0.44405 0.00000 0.00000 0.00000 0.00000 0.44405 D68 0.00919 0.00000 0.00000 0.00001 0.00001 0.00920 D69 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D70 0.00003 0.00000 0.00000 0.00007 0.00007 0.00011 D71 -1.86267 0.00000 0.00000 0.00005 0.00005 -1.86261 D72 1.77237 0.00000 0.00000 -0.00001 -0.00001 1.77236 D73 1.86276 0.00000 0.00000 -0.00003 -0.00003 1.86273 D74 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D75 -2.64808 0.00000 0.00000 -0.00012 -0.00012 -2.64820 D76 -1.77219 0.00000 0.00000 0.00001 0.00001 -1.77217 D77 2.64830 0.00000 0.00000 -0.00001 -0.00001 2.64829 D78 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D79 -1.94928 0.00000 0.00000 0.00003 0.00003 -1.94925 D80 1.20248 0.00000 0.00000 0.00002 0.00002 1.20250 D81 0.00559 0.00000 0.00000 0.00006 0.00006 0.00565 D82 -3.12583 0.00000 0.00000 0.00005 0.00005 -3.12579 D83 2.68718 0.00000 0.00000 0.00012 0.00012 2.68730 D84 -0.44424 0.00000 0.00000 0.00011 0.00011 -0.44413 D85 -0.00915 0.00000 0.00000 -0.00004 -0.00004 -0.00919 D86 3.12439 0.00000 0.00000 -0.00003 -0.00003 3.12436 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001096 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.610272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,17) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,19) 1.409 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,19) 1.409 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7313 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3283 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9715 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.926 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.7578 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2572 -DE/DX = 0.0 ! ! A8 A(8,2,16) 98.0361 -DE/DX = 0.0 ! ! A9 A(12,2,16) 94.8221 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.972 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9187 -DE/DX = 0.0 ! ! A12 A(4,3,17) 96.754 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.259 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.0409 -DE/DX = 0.0 ! ! A15 A(9,3,17) 94.8341 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2165 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7314 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0842 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4557 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5597 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4376 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9444 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0785 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5599 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0786 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4573 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9455 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0767 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4425 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.018 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.7615 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.2183 -DE/DX = 0.0 ! ! A34 A(2,16,15) 100.0256 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.5789 -DE/DX = 0.0 ! ! A36 A(2,16,20) 88.616 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9979 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.5094 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.1489 -DE/DX = 0.0 ! ! A40 A(3,17,16) 107.5757 -DE/DX = 0.0 ! ! A41 A(3,17,18) 100.0246 -DE/DX = 0.0 ! ! A42 A(3,17,21) 88.624 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9995 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.1471 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.5072 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0173 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.7619 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.2186 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9644 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6698 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.8787 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.0586 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0462 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 104.4053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3222 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3262 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.1894 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9427 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5345 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8841 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1309 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.392 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 68.4611 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -55.2922 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -170.815 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.0347 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 57.522 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) -174.7939 -DE/DX = 0.0 ! ! D23 D(8,2,16,15) 67.6189 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) 179.1756 -DE/DX = 0.0 ! ! D25 D(8,2,16,20) -53.1403 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) -174.9754 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) -63.4188 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) 64.2653 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.228 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0552 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6809 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0359 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 65.8778 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -104.4054 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.987 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.494 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.231 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.1 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.4191 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.8559 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 55.335 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 170.8541 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -68.4209 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -57.5248 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 54.0322 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) 174.7907 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -179.1791 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) -67.6221 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) 53.1364 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 63.4102 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) 174.9673 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) -64.2743 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0271 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.7987 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8349 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8591 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0334 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.333 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.78 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3943 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0279 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) 111.683 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.3262 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.9752 -DE/DX = 0.0 ! ! D65 D(22,15,16,2) -68.8997 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.0912 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 25.4421 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.5266 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -179.0122 -DE/DX = 0.0 ! ! D70 D(2,16,17,3) 0.0018 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -106.723 -DE/DX = 0.0 ! ! D72 D(2,16,17,21) 101.5494 -DE/DX = 0.0 ! ! D73 D(15,16,17,3) 106.7284 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0036 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.7239 -DE/DX = 0.0 ! ! D76 D(20,16,17,3) -101.5388 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.7364 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0089 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -111.6856 -DE/DX = 0.0 ! ! D80 D(3,17,18,23) 68.8971 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.3201 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.0971 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.9643 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -25.453 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.5244 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 179.0144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329928 -0.105284 -0.346204 2 6 0 -1.433944 -0.744534 0.507694 3 6 0 -1.461396 1.969647 0.474623 4 6 0 -2.344049 1.291782 -0.363244 5 1 0 -2.892760 -0.676010 -1.100447 6 1 0 -2.918084 1.832450 -1.131066 7 1 0 -1.319138 3.056853 0.360803 8 1 0 -1.269693 -1.831090 0.420345 9 6 0 -1.106320 1.393571 1.802685 10 1 0 -0.112921 1.790876 2.142022 11 1 0 -1.867823 1.762834 2.545585 12 6 0 -1.090570 -0.129207 1.821144 13 1 0 -0.089053 -0.497568 2.169182 14 1 0 -1.844101 -0.495981 2.573341 15 6 0 0.090182 -0.540545 -1.869272 16 6 0 0.373171 -0.085283 -0.479860 17 6 0 0.358990 1.323025 -0.497092 18 6 0 0.067151 1.738406 -1.897120 19 8 0 -0.095890 0.587271 -2.693037 20 1 0 0.945835 -0.715922 0.204862 21 1 0 0.918792 1.981603 0.171785 22 8 0 -0.000215 -1.628225 -2.415684 23 8 0 -0.045111 2.810366 -2.469909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393044 0.000000 3 C 2.394461 2.714521 0.000000 4 C 1.397242 2.394453 1.393054 0.000000 5 H 1.100631 2.172316 3.395460 2.171810 0.000000 6 H 2.171808 3.395446 2.172326 1.100631 2.508775 7 H 3.394210 3.805955 1.102365 2.165678 4.306483 8 H 2.165664 1.102367 3.805955 3.394198 2.506265 9 C 2.891627 2.521077 1.490534 2.496714 3.987819 10 H 3.834295 3.293089 2.151875 3.391664 4.932204 11 H 3.473594 3.260083 2.120575 2.984957 4.504665 12 C 2.496794 1.490531 2.521075 2.891707 3.476000 13 H 3.391545 2.151805 3.292720 3.834053 4.310811 14 H 2.985367 2.120590 3.260430 3.474130 3.824764 15 C 2.892425 2.830997 3.768594 3.398680 3.083405 16 C 2.706476 2.162300 2.915375 3.048474 3.376447 17 C 3.048461 2.915306 2.162442 2.706532 3.864461 18 C 3.398606 3.768476 2.831093 2.892427 3.901944 19 O 3.313334 3.716016 3.716132 3.313381 3.457557 20 H 3.377452 2.399141 3.616603 3.895762 4.054656 21 H 3.895843 3.616632 2.399405 3.377609 4.817614 22 O 3.468380 3.373815 4.840827 4.269954 3.317134 23 O 4.269839 4.840691 3.373861 3.468321 4.705246 6 7 8 9 10 6 H 0.000000 7 H 2.506285 0.000000 8 H 4.306460 4.888555 0.000000 9 C 3.475917 2.211520 3.512262 0.000000 10 H 4.310891 2.496077 4.173839 1.122428 0.000000 11 H 3.824351 2.597848 4.217901 1.126119 1.800925 12 C 3.987913 3.512238 2.211499 1.522971 2.178412 13 H 4.931941 4.173398 2.496121 2.178430 2.288730 14 H 4.505293 4.218239 2.597663 2.169939 2.900471 15 C 3.902014 4.461018 2.959241 4.319223 4.644056 16 C 3.864470 3.666557 2.560705 3.096113 3.260449 17 C 3.376485 2.560910 3.666433 2.727835 2.721490 18 C 3.083393 2.959445 4.460840 3.896729 4.043494 19 O 3.457600 4.113527 4.113323 4.677884 4.982645 20 H 4.817549 4.403210 2.489698 3.348782 3.340299 21 H 4.054785 2.490024 4.403166 2.665838 2.232183 22 O 4.705366 5.603427 3.113806 5.305596 5.698740 23 O 3.317045 3.113973 5.603238 4.624773 4.723755 11 12 13 14 15 11 H 0.000000 12 C 2.169967 0.000000 13 H 2.900883 1.122433 0.000000 14 H 2.259110 1.126114 1.800983 0.000000 15 C 5.350729 3.896478 4.042657 4.845642 0.000000 16 C 4.194152 2.727469 2.720488 3.795656 1.489232 17 C 3.796052 3.095871 3.259496 4.194037 2.329813 18 C 4.845859 4.319002 4.643144 5.350737 2.279237 19 O 5.653747 4.677666 4.981776 5.653708 1.408964 20 H 4.420395 2.665248 2.230969 3.666307 2.250540 21 H 3.667153 3.348647 3.339406 4.420347 3.348692 22 O 6.292967 4.624569 4.723057 5.438038 1.220568 23 O 5.438270 5.305394 5.697852 6.293064 3.407003 16 17 18 19 20 16 C 0.000000 17 C 1.408484 0.000000 18 C 2.329831 1.489225 0.000000 19 O 2.360190 2.360174 1.408963 0.000000 20 H 1.092929 2.234822 3.348752 3.343848 0.000000 21 H 2.234807 1.092932 2.250512 3.343792 2.697864 22 O 2.503498 3.538347 3.407000 2.234838 2.931649 23 O 3.538366 2.503495 1.220569 2.234841 4.535535 21 22 23 21 H 0.000000 22 O 4.535464 0.000000 23 O 2.931638 4.439149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846243 0.698558 1.436180 2 6 0 -1.303385 1.357279 0.297023 3 6 0 -1.303600 -1.357242 0.296901 4 6 0 -0.846335 -0.698683 1.436115 5 1 0 -0.349231 1.254256 2.245852 6 1 0 -0.349362 -1.254518 2.245716 7 1 0 -1.153576 -2.444266 0.191647 8 1 0 -1.153171 2.444289 0.191863 9 6 0 -2.401780 -0.761343 -0.515870 10 1 0 -2.352767 -1.144375 -1.569781 11 1 0 -3.376414 -1.129152 -0.088144 12 6 0 -2.401442 0.761627 -0.516091 13 1 0 -2.351645 1.144354 -1.570082 14 1 0 -3.376127 1.129957 -0.088944 15 6 0 1.467050 1.139575 -0.243195 16 6 0 0.277315 0.704289 -1.026054 17 6 0 0.277293 -0.704196 -1.026149 18 6 0 1.466950 -1.139662 -0.243285 19 8 0 2.154958 -0.000093 0.218454 20 1 0 -0.142268 1.349050 -1.802409 21 1 0 -0.142200 -1.348814 -1.802675 22 8 0 1.949621 2.219496 0.057938 23 8 0 1.949400 -2.219653 0.057796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577696 0.8580830 0.6509519 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150352 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847288 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900624 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140030 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909901 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900625 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678887 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678882 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258668 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826735 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265261 Mulliken atomic charges: 1 1 C -0.150337 2 C -0.083436 3 C -0.083416 4 C -0.150352 5 H 0.152712 6 H 0.152711 7 H 0.138725 8 H 0.138723 9 C -0.140042 10 H 0.090105 11 H 0.099376 12 C -0.140030 13 H 0.090099 14 H 0.099375 15 C 0.321113 16 C -0.206884 17 C -0.206900 18 C 0.321118 19 O -0.258668 20 H 0.173267 21 H 0.173265 22 O -0.265261 23 O -0.265261 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002374 2 C 0.055286 3 C 0.055310 4 C 0.002358 9 C 0.049439 12 C 0.049444 15 C 0.321113 16 C -0.033617 17 C -0.033636 18 C 0.321118 19 O -0.258668 22 O -0.265261 23 O -0.265261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0003 Z= -1.9277 Tot= 6.1661 N-N= 4.686207337677D+02 E-N=-8.394448480048D+02 KE=-4.711703933747D+01 1|1|UNPC-CHWS-273|FTS|RAM1|ZDO|C10H10O3|YC5410|08-Feb-2013|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||endoTS opt||0,1|C,-2.329 9283436,-0.1052840517,-0.3462044|C,-1.433944463,-0.7445337589,0.507694 4252|C,-1.4613957459,1.9696470362,0.4746229368|C,-2.3440494542,1.29178 22068,-0.3632438316|H,-2.8927598659,-0.676009917,-1.1004472043|H,-2.91 80840026,1.8324500407,-1.1310663763|H,-1.3191384377,3.0568527836,0.360 8028519|H,-1.2696926124,-1.8310895843,0.4203449907|C,-1.1063204243,1.3 935705724,1.8026847306|H,-0.112921137,1.7908760602,2.1420224333|H,-1.8 678233539,1.7628339661,2.5455852202|C,-1.0905697662,-0.1292068479,1.82 11440813|H,-0.0890528635,-0.4975679226,2.1691817307|H,-1.8441006724,-0 .4959806784,2.5733410943|C,0.0901820781,-0.5405447266,-1.8692717582|C, 0.373171216,-0.0852830041,-0.4798602163|C,0.3589902135,1.323024509,-0. 4970916386|C,0.0671511555,1.7384060523,-1.8971195282|O,-0.0958900949,0 .5872711242,-2.6930366384|H,0.9458351033,-0.7159223534,0.2048617504|H, 0.9187916231,1.9816034546,0.1717853469|O,-0.0002151474,-1.6282249602,- 2.4156838308|O,-0.0451112542,2.8103655793,-2.4699086798||Version=EM64W -G09RevC.01|State=1-A|HF=-0.0515048|RMSD=5.973e-009|RMSF=4.770e-006|Di pole=-0.1474427,0.0280953,2.4212816|PG=C01 [X(C10H10O3)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 12:27:08 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\endoopt.chk ---------- endoTS opt ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3299283436,-0.1052840517,-0.3462044 C,0,-1.433944463,-0.7445337589,0.5076944252 C,0,-1.4613957459,1.9696470362,0.4746229368 C,0,-2.3440494542,1.2917822068,-0.3632438316 H,0,-2.8927598659,-0.676009917,-1.1004472043 H,0,-2.9180840026,1.8324500407,-1.1310663763 H,0,-1.3191384377,3.0568527836,0.3608028519 H,0,-1.2696926124,-1.8310895843,0.4203449907 C,0,-1.1063204243,1.3935705724,1.8026847306 H,0,-0.112921137,1.7908760602,2.1420224333 H,0,-1.8678233539,1.7628339661,2.5455852202 C,0,-1.0905697662,-0.1292068479,1.8211440813 H,0,-0.0890528635,-0.4975679226,2.1691817307 H,0,-1.8441006724,-0.4959806784,2.5733410943 C,0,0.0901820781,-0.5405447266,-1.8692717582 C,0,0.373171216,-0.0852830041,-0.4798602163 C,0,0.3589902135,1.323024509,-0.4970916386 C,0,0.0671511555,1.7384060523,-1.8971195282 O,0,-0.0958900949,0.5872711242,-2.6930366384 H,0,0.9458351033,-0.7159223534,0.2048617504 H,0,0.9187916231,1.9816034546,0.1717853469 O,0,-0.0002151474,-1.6282249602,-2.4156838308 O,0,-0.0451112542,2.8103655793,-2.4699086798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2165 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7313 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3283 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9715 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.926 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.7578 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.2572 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 98.0361 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 94.8221 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.972 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.9187 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 96.754 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.259 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 98.0409 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 94.8341 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2165 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3281 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7314 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.0842 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.4557 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5597 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4376 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9444 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0785 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5599 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.0786 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.4573 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9455 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0767 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4425 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.018 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.7615 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.2183 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 100.0256 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 107.5789 calculate D2E/DX2 analytically ! ! A36 A(2,16,20) 88.616 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9979 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.5094 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 126.1489 calculate D2E/DX2 analytically ! ! A40 A(3,17,16) 107.5757 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 100.0246 calculate D2E/DX2 analytically ! ! A42 A(3,17,21) 88.624 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9995 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 126.1471 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.5072 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0173 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.7619 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.2186 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.2253 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.6698 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -65.8787 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.0586 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -156.0462 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 104.4053 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0016 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3222 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3262 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.1894 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -155.9427 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 88.5345 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.8841 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 46.1309 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.392 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 68.4611 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -55.2922 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -170.815 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.0347 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 57.522 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) -174.7939 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,15) 67.6189 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) 179.1756 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,20) -53.1403 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,15) -174.9754 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) -63.4188 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,20) 64.2653 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.228 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.0552 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -33.6809 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 156.0359 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 65.8778 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -104.4054 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 155.987 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -88.494 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.231 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -46.1 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.4191 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.8559 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 55.335 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 170.8541 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -68.4209 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -57.5248 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 54.0322 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,21) 174.7907 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -179.1791 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,18) -67.6221 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,21) 53.1364 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 63.4102 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,18) 174.9673 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,21) -64.2743 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0271 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 123.7987 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.8349 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -123.8591 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0334 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.333 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.78 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3943 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0279 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,2) 111.683 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.3262 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.9752 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,2) -68.8997 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 179.0912 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 25.4421 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 0.5266 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -179.0122 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,3) 0.0018 calculate D2E/DX2 analytically ! ! D71 D(2,16,17,18) -106.723 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,21) 101.5494 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,3) 106.7284 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0036 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.7239 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,3) -101.5388 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.7364 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.0089 calculate D2E/DX2 analytically ! ! D79 D(3,17,18,19) -111.6856 calculate D2E/DX2 analytically ! ! D80 D(3,17,18,23) 68.8971 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.3201 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -179.0971 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.9643 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -25.453 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.5244 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 179.0144 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329928 -0.105284 -0.346204 2 6 0 -1.433944 -0.744534 0.507694 3 6 0 -1.461396 1.969647 0.474623 4 6 0 -2.344049 1.291782 -0.363244 5 1 0 -2.892760 -0.676010 -1.100447 6 1 0 -2.918084 1.832450 -1.131066 7 1 0 -1.319138 3.056853 0.360803 8 1 0 -1.269693 -1.831090 0.420345 9 6 0 -1.106320 1.393571 1.802685 10 1 0 -0.112921 1.790876 2.142022 11 1 0 -1.867823 1.762834 2.545585 12 6 0 -1.090570 -0.129207 1.821144 13 1 0 -0.089053 -0.497568 2.169182 14 1 0 -1.844101 -0.495981 2.573341 15 6 0 0.090182 -0.540545 -1.869272 16 6 0 0.373171 -0.085283 -0.479860 17 6 0 0.358990 1.323025 -0.497092 18 6 0 0.067151 1.738406 -1.897120 19 8 0 -0.095890 0.587271 -2.693037 20 1 0 0.945835 -0.715922 0.204862 21 1 0 0.918792 1.981603 0.171785 22 8 0 -0.000215 -1.628225 -2.415684 23 8 0 -0.045111 2.810366 -2.469909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393044 0.000000 3 C 2.394461 2.714521 0.000000 4 C 1.397242 2.394453 1.393054 0.000000 5 H 1.100631 2.172316 3.395460 2.171810 0.000000 6 H 2.171808 3.395446 2.172326 1.100631 2.508775 7 H 3.394210 3.805955 1.102365 2.165678 4.306483 8 H 2.165664 1.102367 3.805955 3.394198 2.506265 9 C 2.891627 2.521077 1.490534 2.496714 3.987819 10 H 3.834295 3.293089 2.151875 3.391664 4.932204 11 H 3.473594 3.260083 2.120575 2.984957 4.504665 12 C 2.496794 1.490531 2.521075 2.891707 3.476000 13 H 3.391545 2.151805 3.292720 3.834053 4.310811 14 H 2.985367 2.120590 3.260430 3.474130 3.824764 15 C 2.892425 2.830997 3.768594 3.398680 3.083405 16 C 2.706476 2.162300 2.915375 3.048474 3.376447 17 C 3.048461 2.915306 2.162442 2.706532 3.864461 18 C 3.398606 3.768476 2.831093 2.892427 3.901944 19 O 3.313334 3.716016 3.716132 3.313381 3.457557 20 H 3.377452 2.399141 3.616603 3.895762 4.054656 21 H 3.895843 3.616632 2.399405 3.377609 4.817614 22 O 3.468380 3.373815 4.840827 4.269954 3.317134 23 O 4.269839 4.840691 3.373861 3.468321 4.705246 6 7 8 9 10 6 H 0.000000 7 H 2.506285 0.000000 8 H 4.306460 4.888555 0.000000 9 C 3.475917 2.211520 3.512262 0.000000 10 H 4.310891 2.496077 4.173839 1.122428 0.000000 11 H 3.824351 2.597848 4.217901 1.126119 1.800925 12 C 3.987913 3.512238 2.211499 1.522971 2.178412 13 H 4.931941 4.173398 2.496121 2.178430 2.288730 14 H 4.505293 4.218239 2.597663 2.169939 2.900471 15 C 3.902014 4.461018 2.959241 4.319223 4.644056 16 C 3.864470 3.666557 2.560705 3.096113 3.260449 17 C 3.376485 2.560910 3.666433 2.727835 2.721490 18 C 3.083393 2.959445 4.460840 3.896729 4.043494 19 O 3.457600 4.113527 4.113323 4.677884 4.982645 20 H 4.817549 4.403210 2.489698 3.348782 3.340299 21 H 4.054785 2.490024 4.403166 2.665838 2.232183 22 O 4.705366 5.603427 3.113806 5.305596 5.698740 23 O 3.317045 3.113973 5.603238 4.624773 4.723755 11 12 13 14 15 11 H 0.000000 12 C 2.169967 0.000000 13 H 2.900883 1.122433 0.000000 14 H 2.259110 1.126114 1.800983 0.000000 15 C 5.350729 3.896478 4.042657 4.845642 0.000000 16 C 4.194152 2.727469 2.720488 3.795656 1.489232 17 C 3.796052 3.095871 3.259496 4.194037 2.329813 18 C 4.845859 4.319002 4.643144 5.350737 2.279237 19 O 5.653747 4.677666 4.981776 5.653708 1.408964 20 H 4.420395 2.665248 2.230969 3.666307 2.250540 21 H 3.667153 3.348647 3.339406 4.420347 3.348692 22 O 6.292967 4.624569 4.723057 5.438038 1.220568 23 O 5.438270 5.305394 5.697852 6.293064 3.407003 16 17 18 19 20 16 C 0.000000 17 C 1.408484 0.000000 18 C 2.329831 1.489225 0.000000 19 O 2.360190 2.360174 1.408963 0.000000 20 H 1.092929 2.234822 3.348752 3.343848 0.000000 21 H 2.234807 1.092932 2.250512 3.343792 2.697864 22 O 2.503498 3.538347 3.407000 2.234838 2.931649 23 O 3.538366 2.503495 1.220569 2.234841 4.535535 21 22 23 21 H 0.000000 22 O 4.535464 0.000000 23 O 2.931638 4.439149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846243 0.698558 1.436180 2 6 0 -1.303385 1.357279 0.297023 3 6 0 -1.303600 -1.357242 0.296901 4 6 0 -0.846335 -0.698683 1.436115 5 1 0 -0.349231 1.254256 2.245852 6 1 0 -0.349362 -1.254518 2.245716 7 1 0 -1.153576 -2.444266 0.191647 8 1 0 -1.153171 2.444289 0.191863 9 6 0 -2.401780 -0.761343 -0.515870 10 1 0 -2.352767 -1.144375 -1.569781 11 1 0 -3.376414 -1.129152 -0.088144 12 6 0 -2.401442 0.761627 -0.516091 13 1 0 -2.351645 1.144354 -1.570082 14 1 0 -3.376127 1.129957 -0.088944 15 6 0 1.467050 1.139575 -0.243195 16 6 0 0.277315 0.704289 -1.026054 17 6 0 0.277293 -0.704196 -1.026149 18 6 0 1.466950 -1.139662 -0.243285 19 8 0 2.154958 -0.000093 0.218454 20 1 0 -0.142268 1.349050 -1.802409 21 1 0 -0.142200 -1.348814 -1.802675 22 8 0 1.949621 2.219496 0.057938 23 8 0 1.949400 -2.219653 0.057796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577696 0.8580830 0.6509519 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 468.6207337677 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\endoopt.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) = -0.515047850191E-01 A.U. after 2 cycles Convg = 0.8919D-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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150353 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847288 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900624 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140030 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909901 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900625 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678887 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678882 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258668 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826735 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265261 Mulliken atomic charges: 1 1 C -0.150337 2 C -0.083436 3 C -0.083416 4 C -0.150353 5 H 0.152712 6 H 0.152711 7 H 0.138725 8 H 0.138723 9 C -0.140042 10 H 0.090105 11 H 0.099376 12 C -0.140030 13 H 0.090099 14 H 0.099375 15 C 0.321113 16 C -0.206884 17 C -0.206900 18 C 0.321118 19 O -0.258668 20 H 0.173267 21 H 0.173265 22 O -0.265261 23 O -0.265261 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002374 2 C 0.055286 3 C 0.055310 4 C 0.002358 9 C 0.049439 12 C 0.049444 15 C 0.321113 16 C -0.033617 17 C -0.033636 18 C 0.321118 19 O -0.258668 22 O -0.265261 23 O -0.265261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188916 2 C -0.066635 3 C -0.066508 4 C -0.189000 5 H 0.147449 6 H 0.147450 7 H 0.098168 8 H 0.098180 9 C -0.041900 10 H 0.036091 11 H 0.050494 12 C -0.041859 13 H 0.036070 14 H 0.050496 15 C 1.115005 16 C -0.150664 17 C -0.150705 18 C 1.115015 19 O -0.809759 20 H 0.116789 21 H 0.116787 22 O -0.711029 23 O -0.711023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041467 2 C 0.031545 3 C 0.031660 4 C -0.041550 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044686 10 H 0.000000 11 H 0.000000 12 C 0.044708 13 H 0.000000 14 H 0.000000 15 C 1.115005 16 C -0.033875 17 C -0.033917 18 C 1.115015 19 O -0.809759 20 H 0.000000 21 H 0.000000 22 O -0.711029 23 O -0.711023 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0003 Z= -1.9277 Tot= 6.1661 N-N= 4.686207337677D+02 E-N=-8.394448480123D+02 KE=-4.711703933697D+01 Exact polarizability: 98.587 0.003 121.594 -0.852 0.001 82.629 Approx polarizability: 66.325 0.004 116.029 -0.819 0.001 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4036 -1.7410 -1.2962 -0.3733 -0.0104 0.4629 Low frequencies --- 1.3869 62.4205 111.7334 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4036 62.4205 111.7334 Red. masses -- 6.7025 4.3324 6.8016 Frc consts -- 2.5680 0.0099 0.0500 IR Inten -- 71.5927 1.5332 3.4384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 9 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 10 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 11 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 12 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 21 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.5982 166.3819 188.1224 Red. masses -- 7.1841 15.5210 2.2268 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2323 0.9930 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 3 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.02 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 6 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 7 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 8 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 9 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 10 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 11 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 12 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 14 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 15 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 19 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 20 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 21 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.8229 241.4523 340.3590 Red. masses -- 4.0740 3.2187 3.0431 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6967 0.6180 0.4182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.01 0.14 6 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 7 1 0.13 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 8 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 9 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 10 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 11 1 0.15 0.01 -0.21 -0.09 -0.13 -0.35 0.03 0.00 0.33 12 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 13 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 14 1 0.15 -0.01 -0.22 0.08 -0.13 0.35 0.03 0.00 0.34 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 20 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 21 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.3015 447.5182 492.3812 Red. masses -- 10.8411 7.7056 2.1133 Frc consts -- 0.9830 0.9092 0.3019 IR Inten -- 18.4962 0.2205 0.3108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 6 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 8 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 9 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 10 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 11 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 12 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 13 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 14 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 15 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 16 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 17 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 18 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 0.11 -0.08 0.18 0.37 -0.03 0.05 0.07 21 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 22 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 23 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6624 583.2086 600.5801 Red. masses -- 6.4141 5.5394 5.4336 Frc consts -- 1.1418 1.1101 1.1547 IR Inten -- 11.8638 0.8294 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 6 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 7 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 8 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 9 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 10 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 11 1 0.08 0.10 0.12 -0.19 -0.14 -0.09 0.16 0.13 0.28 12 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 13 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 14 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 15 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 16 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 17 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 18 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 20 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 21 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 22 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 23 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8584 698.3390 732.3279 Red. masses -- 7.2715 12.1320 5.9014 Frc consts -- 1.9686 3.4859 1.8647 IR Inten -- 6.6286 1.3972 5.9383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 6 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 7 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 8 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 9 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 10 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 11 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 12 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 14 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 16 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 17 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 18 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 19 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 20 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 21 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3542 800.3499 801.8272 Red. masses -- 6.3600 1.2578 1.1393 Frc consts -- 2.2411 0.4747 0.4316 IR Inten -- 2.2950 0.9718 62.5241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 6 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 7 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 8 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 9 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 10 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 11 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 12 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 14 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 21 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6823 895.8654 974.0160 Red. masses -- 1.5251 1.1396 1.5968 Frc consts -- 0.6953 0.5389 0.8925 IR Inten -- 1.6592 15.7381 0.1930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.01 0.05 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 5 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 6 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 8 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 9 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 10 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 11 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 12 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 13 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 14 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 15 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 20 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 -0.30 0.15 0.31 21 1 -0.01 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7697 982.9176 995.1694 Red. masses -- 1.3121 1.4262 1.8984 Frc consts -- 0.7436 0.8119 1.1077 IR Inten -- 1.7849 6.1640 0.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 0.04 0.06 0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 -0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 -0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.07 -0.04 0.06 -0.08 5 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 0.10 0.08 0.02 6 1 -0.18 -0.01 0.14 -0.49 -0.03 0.26 -0.10 0.08 -0.02 7 1 0.38 0.05 -0.23 0.20 0.03 -0.14 0.26 -0.06 -0.14 8 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 -0.26 -0.06 0.14 9 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 0.04 0.08 10 1 -0.05 -0.18 0.03 0.02 0.03 0.00 0.24 0.06 0.08 11 1 -0.07 0.16 0.01 -0.04 0.02 -0.06 -0.11 0.13 -0.14 12 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 0.04 -0.08 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 -0.08 14 1 -0.07 -0.16 0.01 0.04 0.01 0.06 0.11 0.13 0.14 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 -0.01 -0.04 17 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 -0.01 0.04 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.24 -0.18 -0.26 0.22 -0.11 -0.22 -0.34 0.15 0.31 21 1 0.25 0.18 -0.27 -0.21 -0.11 0.21 0.33 0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7339 1060.4173 1071.4039 Red. masses -- 2.1779 1.6525 1.9834 Frc consts -- 1.4383 1.0948 1.3414 IR Inten -- 1.7685 2.3330 7.1386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 6 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 7 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 8 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 9 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 10 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 11 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 12 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 13 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 14 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 15 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 17 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 18 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 19 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 0.05 -0.20 -0.11 0.05 -0.19 -0.22 0.56 0.30 0.08 21 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0710 1099.5581 1099.6984 Red. masses -- 1.6003 2.3291 1.7801 Frc consts -- 1.1286 1.6591 1.2684 IR Inten -- 5.1840 7.7844 13.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 7 1 0.03 0.03 -0.16 0.03 0.00 0.06 0.05 0.11 -0.16 8 1 0.03 -0.03 -0.16 0.04 0.00 0.05 -0.05 0.11 0.16 9 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.10 -0.01 0.02 10 1 0.06 -0.05 0.05 0.01 -0.03 0.00 0.08 -0.25 0.10 11 1 -0.05 0.19 -0.01 0.00 -0.03 0.03 0.23 -0.18 0.22 12 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 13 1 0.06 0.05 0.05 0.01 0.04 0.01 -0.08 -0.25 -0.10 14 1 -0.05 -0.19 -0.01 0.01 0.03 0.04 -0.23 -0.18 -0.22 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 16 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 0.00 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 18 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 19 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 20 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.01 0.13 0.14 21 1 0.27 -0.55 0.16 0.42 -0.43 0.29 0.02 0.12 -0.14 22 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4779 1170.7398 1182.0167 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6759 1.5601 0.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 6 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 7 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 8 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 9 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 10 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 11 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 12 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 21 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5399 1204.1076 1208.9199 Red. masses -- 1.4137 1.1502 3.0620 Frc consts -- 1.2025 0.9826 2.6366 IR Inten -- 1.1209 33.3203 233.7934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 7 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.19 0.00 0.31 8 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.19 0.00 -0.31 9 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 11 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 12 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 14 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 15 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 16 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 17 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 21 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4272 1306.5493 1335.6811 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6942 10.9584 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 6 1 0.02 0.04 0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22 7 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 8 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 11 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 14 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 21 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4499 1391.4840 1403.8696 Red. masses -- 1.1228 7.5750 1.4359 Frc consts -- 1.2808 8.6415 1.6674 IR Inten -- 4.6918 205.5492 10.5486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.00 0.01 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 -0.02 0.00 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.02 0.00 0.00 -0.02 0.01 -0.04 0.00 7 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.10 -0.04 0.10 8 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 9 6 0.03 0.05 0.02 0.03 0.01 0.02 -0.08 0.08 -0.06 10 1 -0.43 -0.24 0.08 -0.26 -0.12 0.04 0.48 0.11 -0.03 11 1 -0.07 -0.25 -0.41 -0.04 -0.15 -0.24 0.11 0.17 0.41 12 6 -0.03 0.05 -0.02 0.01 0.02 0.01 -0.08 -0.08 -0.06 13 1 0.44 -0.24 -0.08 -0.04 -0.01 -0.01 0.48 -0.12 -0.03 14 1 0.07 -0.26 0.42 0.00 0.01 -0.03 0.11 -0.17 0.42 15 6 -0.01 0.01 -0.01 0.33 -0.21 0.23 0.02 -0.01 0.01 16 6 0.01 0.00 0.00 -0.11 -0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.11 0.02 -0.08 0.00 0.00 -0.01 18 6 -0.01 -0.01 -0.01 0.33 0.21 0.23 0.02 0.01 0.01 19 8 0.01 0.00 0.01 -0.27 0.00 -0.18 -0.01 0.00 -0.01 20 1 -0.02 -0.01 0.01 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 21 1 0.04 -0.03 0.00 -0.21 0.23 -0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2321 1441.4027 1480.0545 Red. masses -- 2.0963 2.3166 5.6581 Frc consts -- 2.4493 2.8357 7.3026 IR Inten -- 1.5406 3.1182 98.2234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 2 6 0.02 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 6 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 7 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 8 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 9 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 10 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 11 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 12 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 13 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 14 1 0.05 0.34 -0.25 0.17 0.30 0.19 0.13 0.16 0.09 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 21 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9627 1672.5090 1695.3929 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3833 15.7250 14.2837 IR Inten -- 2.7995 13.5502 18.2363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 8 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 9 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 10 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 11 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 12 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 13 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 14 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 17 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 21 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3514 2175.7805 2985.5574 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7998 199.7960 0.5078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0762 3078.3759 3079.2670 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8770 IR Inten -- 11.2873 6.3347 2.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 1 0.00 -0.14 -0.36 -0.04 0.19 0.54 -0.04 0.19 0.55 11 1 0.51 0.20 -0.21 0.33 0.11 -0.16 0.37 0.13 -0.18 12 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 13 1 0.00 0.14 -0.36 -0.04 -0.20 0.56 0.04 0.18 -0.52 14 1 0.51 -0.20 -0.21 0.35 -0.12 -0.17 -0.35 0.12 0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4637 3165.4312 3179.5163 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6843 10.4975 46.0252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 0.31 0.35 0.51 6 1 0.07 -0.08 0.12 0.08 -0.10 0.14 -0.31 0.35 -0.51 7 1 -0.09 0.67 0.07 -0.09 0.67 0.07 -0.02 0.16 0.02 8 1 0.10 0.68 -0.07 -0.09 -0.67 0.07 0.02 0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8864 3220.1639 3226.9747 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8735 52.8071 86.2423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 7 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.02 -0.27 0.42 -0.50 0.27 -0.42 0.50 21 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.42 0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.874202103.224452772.46462 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 -0.00001 Z -0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25777 0.85808 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485717.1 (Joules/Mol) 116.08918 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.76 163.44 239.39 270.67 (Kelvin) 319.15 347.40 489.70 564.43 643.88 708.43 790.84 839.11 864.10 975.29 1004.75 1053.66 1112.68 1151.52 1153.65 1265.67 1288.95 1401.39 1411.11 1414.20 1431.82 1523.28 1525.70 1541.51 1574.12 1582.02 1582.22 1676.86 1684.43 1700.66 1728.75 1732.44 1739.36 1784.70 1879.83 1921.74 2001.98 2002.03 2019.85 2026.13 2073.85 2129.47 2222.85 2406.36 2439.29 3020.49 3130.46 4295.55 4327.95 4429.09 4430.37 4552.95 4554.34 4574.61 4589.53 4633.09 4642.89 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.560 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339666D-68 -68.468948 -157.655578 Total V=0 0.421610D+17 16.624911 38.280272 Vib (Bot) 0.351243D-82 -82.454392 -189.858255 Vib (Bot) 1 0.330730D+01 0.519474 1.196133 Vib (Bot) 2 0.183236D+01 0.263011 0.605605 Vib (Bot) 3 0.180155D+01 0.255646 0.588647 Vib (Bot) 4 0.121264D+01 0.083732 0.192801 Vib (Bot) 5 0.106461D+01 0.027189 0.062606 Vib (Bot) 6 0.891035D+00 -0.050105 -0.115371 Vib (Bot) 7 0.811551D+00 -0.090684 -0.208808 Vib (Bot) 8 0.545433D+00 -0.263259 -0.606176 Vib (Bot) 9 0.456881D+00 -0.340197 -0.783333 Vib (Bot) 10 0.383967D+00 -0.415706 -0.957199 Vib (Bot) 11 0.336043D+00 -0.473605 -1.090517 Vib (Bot) 12 0.285600D+00 -0.544242 -1.253164 Vib (Bot) 13 0.260442D+00 -0.584288 -1.345374 Vib (Bot) 14 0.248478D+00 -0.604713 -1.392403 Vib (V=0) 0.435979D+03 2.639466 6.077595 Vib (V=0) 1 0.384489D+01 0.584883 1.346744 Vib (V=0) 2 0.239935D+01 0.380094 0.875199 Vib (V=0) 3 0.236965D+01 0.374684 0.862741 Vib (V=0) 4 0.181168D+01 0.258081 0.594253 Vib (V=0) 5 0.167618D+01 0.224319 0.516514 Vib (V=0) 6 0.152174D+01 0.182339 0.419852 Vib (V=0) 7 0.145321D+01 0.162329 0.373777 Vib (V=0) 8 0.123993D+01 0.093397 0.215055 Vib (V=0) 9 0.117730D+01 0.070888 0.163227 Vib (V=0) 10 0.113042D+01 0.053240 0.122590 Vib (V=0) 11 0.110243D+01 0.042352 0.097519 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106376D+01 0.026845 0.061814 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015129 13.850347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003844 0.000007145 -0.000001489 2 6 0.000011646 -0.000005228 -0.000000299 3 6 0.000002145 -0.000004239 0.000002492 4 6 0.000006764 -0.000000168 -0.000006367 5 1 -0.000001395 -0.000000071 0.000000947 6 1 -0.000000661 0.000000129 0.000000303 7 1 0.000003585 -0.000001460 0.000000734 8 1 -0.000003322 -0.000002234 0.000003559 9 6 0.000003429 0.000000176 0.000000004 10 1 0.000001529 0.000000249 -0.000003097 11 1 -0.000000807 -0.000000626 -0.000001174 12 6 -0.000014832 0.000003445 0.000003869 13 1 -0.000005375 0.000001293 0.000011111 14 1 0.000003099 -0.000002156 0.000002178 15 6 -0.000001197 0.000001621 -0.000003218 16 6 0.000001714 -0.000004385 -0.000015281 17 6 -0.000001819 0.000012671 0.000007672 18 6 0.000000141 -0.000002803 -0.000002878 19 8 -0.000002223 -0.000001493 0.000001010 20 1 0.000009709 -0.000000615 -0.000005531 21 1 -0.000007797 0.000000368 0.000004310 22 8 -0.000000471 0.000000889 0.000000500 23 8 -0.000000017 -0.000002507 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015281 RMS 0.000004770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013018 RMS 0.000003475 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 --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05168 Eigenvalues --- 0.05806 0.07203 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10413 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14512 0.16723 0.17271 0.25172 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37825 0.38936 0.39522 0.40345 Eigenvalues --- 0.40585 0.44245 0.49746 0.53871 0.60800 Eigenvalues --- 0.67286 1.17462 1.18355 Eigenvectors required to have negative eigenvalues: R10 R6 R20 D77 D75 1 -0.57042 -0.57038 0.14524 -0.13514 0.13513 R2 R1 R7 D2 D31 1 -0.12683 0.12594 0.12594 0.11274 -0.11274 Angle between quadratic step and forces= 68.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019925 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R2 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R5 2.81670 0.00001 0.00000 0.00000 0.00000 2.81670 R6 4.08616 0.00001 0.00000 0.00016 0.00016 4.08632 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R10 4.08642 -0.00001 0.00000 -0.00010 -0.00010 4.08632 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R15 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R18 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R23 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R24 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A5 2.09310 0.00000 0.00000 -0.00008 -0.00008 2.09303 A6 1.68874 -0.00001 0.00000 -0.00013 -0.00013 1.68861 A7 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A8 1.71105 0.00000 0.00000 0.00004 0.00004 1.71110 A9 1.65496 0.00001 0.00000 0.00024 0.00024 1.65520 A10 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A11 2.09298 0.00000 0.00000 0.00005 0.00005 2.09302 A12 1.68868 -0.00001 0.00000 -0.00007 -0.00007 1.68861 A13 2.02910 0.00000 0.00000 -0.00003 -0.00003 2.02907 A14 1.71114 0.00000 0.00000 -0.00004 -0.00004 1.71110 A15 1.65517 0.00001 0.00000 0.00003 0.00003 1.65520 A16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A20 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A23 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A24 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A25 1.98199 -0.00001 0.00000 0.00000 0.00000 1.98199 A26 1.92123 0.00001 0.00000 0.00007 0.00007 1.92130 A27 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A28 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A29 1.90375 0.00000 0.00000 0.00003 0.00003 1.90377 A30 1.85777 0.00000 0.00000 -0.00007 -0.00007 1.85771 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A33 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A34 1.74578 0.00000 0.00000 -0.00006 -0.00006 1.74572 A35 1.87761 -0.00001 0.00000 -0.00003 -0.00003 1.87757 A36 1.54664 0.00001 0.00000 0.00007 0.00007 1.54671 A37 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A38 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A39 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A40 1.87755 0.00001 0.00000 0.00002 0.00002 1.87757 A41 1.74576 0.00000 0.00000 -0.00004 -0.00004 1.74572 A42 1.54678 0.00000 0.00000 -0.00007 -0.00007 1.54671 A43 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A44 2.20168 0.00000 0.00000 0.00002 0.00002 2.20170 A45 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A46 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A47 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A48 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95357 D2 0.58765 0.00000 0.00000 0.00013 0.00013 0.58778 D3 -1.14980 0.00000 0.00000 -0.00006 -0.00006 -1.14986 D4 0.01848 0.00000 0.00000 -0.00003 -0.00003 0.01845 D5 -2.72352 0.00000 0.00000 0.00014 0.00014 -2.72339 D6 1.82222 0.00000 0.00000 -0.00005 -0.00005 1.82216 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.97268 0.00000 0.00000 0.00005 0.00005 2.97273 D9 -2.97275 0.00000 0.00000 0.00002 0.00002 -2.97273 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -0.56181 0.00000 0.00000 -0.00039 -0.00039 -0.56220 D12 -2.72171 0.00000 0.00000 -0.00043 -0.00043 -2.72214 D13 1.54522 0.00000 0.00000 -0.00037 -0.00037 1.54484 D14 2.96504 0.00000 0.00000 -0.00024 -0.00024 2.96480 D15 0.80514 0.00000 0.00000 -0.00028 -0.00028 0.80486 D16 -1.21112 0.00000 0.00000 -0.00022 -0.00022 -1.21134 D17 1.19487 -0.00001 0.00000 -0.00042 -0.00042 1.19446 D18 -0.96503 -0.00001 0.00000 -0.00045 -0.00045 -0.96548 D19 -2.98128 0.00000 0.00000 -0.00040 -0.00040 -2.98168 D20 -0.94308 0.00000 0.00000 0.00010 0.00010 -0.94299 D21 1.00395 0.00000 0.00000 0.00007 0.00007 1.00402 D22 -3.05073 0.00000 0.00000 0.00008 0.00008 -3.05064 D23 1.18017 0.00000 0.00000 0.00010 0.00010 1.18027 D24 3.12720 0.00000 0.00000 0.00007 0.00007 3.12728 D25 -0.92747 0.00000 0.00000 0.00009 0.00009 -0.92739 D26 -3.05390 0.00000 0.00000 0.00015 0.00015 -3.05374 D27 -1.10687 0.00001 0.00000 0.00013 0.00013 -1.10674 D28 1.12164 0.00000 0.00000 0.00014 0.00014 1.12178 D29 2.95359 0.00000 0.00000 -0.00001 -0.00001 2.95357 D30 -0.01842 0.00000 0.00000 -0.00003 -0.00003 -0.01845 D31 -0.58784 0.00000 0.00000 0.00007 0.00007 -0.58778 D32 2.72334 0.00000 0.00000 0.00004 0.00004 2.72339 D33 1.14978 0.00001 0.00000 0.00008 0.00008 1.14986 D34 -1.82222 0.00000 0.00000 0.00006 0.00006 -1.82216 D35 2.72249 0.00000 0.00000 -0.00034 -0.00034 2.72214 D36 -1.54451 0.00000 0.00000 -0.00033 -0.00033 -1.54484 D37 0.56254 0.00000 0.00000 -0.00033 -0.00033 0.56220 D38 -0.80460 0.00000 0.00000 -0.00026 -0.00026 -0.80486 D39 1.21159 0.00000 0.00000 -0.00025 -0.00025 1.21134 D40 -2.96455 0.00000 0.00000 -0.00025 -0.00025 -2.96480 D41 0.96578 0.00000 0.00000 -0.00030 -0.00030 0.96548 D42 2.98197 0.00000 0.00000 -0.00028 -0.00028 2.98168 D43 -1.19417 0.00000 0.00000 -0.00029 -0.00029 -1.19446 D44 -1.00400 0.00000 0.00000 -0.00003 -0.00003 -1.00402 D45 0.94304 -0.00001 0.00000 -0.00005 -0.00005 0.94299 D46 3.05067 0.00000 0.00000 -0.00003 -0.00003 3.05064 D47 -3.12727 0.00000 0.00000 -0.00001 -0.00001 -3.12728 D48 -1.18023 0.00000 0.00000 -0.00004 -0.00004 -1.18027 D49 0.92740 0.00000 0.00000 -0.00002 -0.00002 0.92739 D50 1.10672 0.00000 0.00000 0.00002 0.00002 1.10674 D51 3.05375 0.00000 0.00000 -0.00001 -0.00001 3.05374 D52 -1.12180 0.00000 0.00000 0.00002 0.00002 -1.12178 D53 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D54 2.16069 0.00001 0.00000 0.00055 0.00055 2.16125 D55 -2.09151 0.00000 0.00000 0.00048 0.00048 -2.09103 D56 -2.16175 0.00000 0.00000 0.00050 0.00050 -2.16125 D57 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D58 2.03039 0.00000 0.00000 0.00051 0.00051 2.03091 D59 2.09055 0.00000 0.00000 0.00048 0.00048 2.09103 D60 -2.03146 0.00000 0.00000 0.00056 0.00056 -2.03091 D61 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D62 1.94924 -0.00001 0.00000 -0.00002 -0.00002 1.94921 D63 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D64 -2.68737 0.00000 0.00000 0.00002 0.00002 -2.68735 D65 -1.20253 0.00000 0.00000 -0.00001 -0.00001 -1.20254 D66 3.12573 0.00000 0.00000 0.00004 0.00004 3.12578 D67 0.44405 0.00000 0.00000 0.00004 0.00004 0.44409 D68 0.00919 0.00000 0.00000 0.00001 0.00001 0.00921 D69 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 -1.86267 0.00000 0.00000 0.00001 0.00001 -1.86265 D72 1.77237 0.00000 0.00000 -0.00009 -0.00009 1.77228 D73 1.86276 0.00000 0.00000 -0.00011 -0.00011 1.86266 D74 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D75 -2.64808 0.00000 0.00000 -0.00017 -0.00017 -2.64825 D76 -1.77219 0.00000 0.00000 -0.00010 -0.00010 -1.77228 D77 2.64830 0.00000 0.00000 -0.00005 -0.00005 2.64825 D78 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00000 D79 -1.94928 0.00000 0.00000 0.00007 0.00007 -1.94921 D80 1.20248 0.00000 0.00000 0.00006 0.00006 1.20254 D81 0.00559 0.00000 0.00000 0.00007 0.00007 0.00566 D82 -3.12583 0.00000 0.00000 0.00006 0.00006 -3.12578 D83 2.68718 0.00000 0.00000 0.00017 0.00017 2.68735 D84 -0.44424 0.00000 0.00000 0.00015 0.00015 -0.44409 D85 -0.00915 0.00000 0.00000 -0.00005 -0.00005 -0.00921 D86 3.12439 0.00000 0.00000 -0.00004 -0.00004 3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.746014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,17) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,19) 1.409 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,19) 1.409 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7313 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3283 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9715 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.926 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.7578 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2572 -DE/DX = 0.0 ! ! A8 A(8,2,16) 98.0361 -DE/DX = 0.0 ! ! A9 A(12,2,16) 94.8221 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.972 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9187 -DE/DX = 0.0 ! ! A12 A(4,3,17) 96.754 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.259 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.0409 -DE/DX = 0.0 ! ! A15 A(9,3,17) 94.8341 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2165 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7314 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0842 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4557 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5597 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4376 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9444 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0785 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5599 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0786 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4573 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9455 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0767 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4425 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.018 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.7615 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.2183 -DE/DX = 0.0 ! ! A34 A(2,16,15) 100.0256 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.5789 -DE/DX = 0.0 ! ! A36 A(2,16,20) 88.616 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9979 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.5094 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.1489 -DE/DX = 0.0 ! ! A40 A(3,17,16) 107.5757 -DE/DX = 0.0 ! ! A41 A(3,17,18) 100.0246 -DE/DX = 0.0 ! ! A42 A(3,17,21) 88.624 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9995 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.1471 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.5072 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0173 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.7619 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.2186 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9644 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6698 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.8787 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.0586 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0462 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 104.4053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3222 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3262 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.1894 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9427 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5345 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8841 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1309 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.392 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 68.4611 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -55.2922 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -170.815 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.0347 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 57.522 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) -174.7939 -DE/DX = 0.0 ! ! D23 D(8,2,16,15) 67.6189 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) 179.1756 -DE/DX = 0.0 ! ! D25 D(8,2,16,20) -53.1403 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) -174.9754 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) -63.4188 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) 64.2653 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.228 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0552 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6809 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0359 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 65.8778 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -104.4054 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.987 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.494 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.231 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.1 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.4191 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.8559 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 55.335 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 170.8541 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -68.4209 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -57.5248 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 54.0322 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) 174.7907 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -179.1791 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) -67.6221 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) 53.1364 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 63.4102 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) 174.9673 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) -64.2743 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0271 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.7987 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8349 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8591 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0334 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.333 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.78 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3943 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0279 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) 111.683 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.3262 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.9752 -DE/DX = 0.0 ! ! D65 D(22,15,16,2) -68.8997 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.0912 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 25.4421 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.5266 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -179.0122 -DE/DX = 0.0 ! ! D70 D(2,16,17,3) 0.0018 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -106.723 -DE/DX = 0.0 ! ! D72 D(2,16,17,21) 101.5494 -DE/DX = 0.0 ! ! D73 D(15,16,17,3) 106.7284 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0036 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.7239 -DE/DX = 0.0 ! ! D76 D(20,16,17,3) -101.5388 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.7364 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0089 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -111.6856 -DE/DX = 0.0 ! ! D80 D(3,17,18,23) 68.8971 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.3201 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.0971 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.9643 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -25.453 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.5244 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 179.0144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RAM1|ZDO|C10H10O3|YC5410|08-Feb-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||endoTS opt||0, 1|C,-2.3299283436,-0.1052840517,-0.3462044|C,-1.433944463,-0.744533758 9,0.5076944252|C,-1.4613957459,1.9696470362,0.4746229368|C,-2.34404945 42,1.2917822068,-0.3632438316|H,-2.8927598659,-0.676009917,-1.10044720 43|H,-2.9180840026,1.8324500407,-1.1310663763|H,-1.3191384377,3.056852 7836,0.3608028519|H,-1.2696926124,-1.8310895843,0.4203449907|C,-1.1063 204243,1.3935705724,1.8026847306|H,-0.112921137,1.7908760602,2.1420224 333|H,-1.8678233539,1.7628339661,2.5455852202|C,-1.0905697662,-0.12920 68479,1.8211440813|H,-0.0890528635,-0.4975679226,2.1691817307|H,-1.844 1006724,-0.4959806784,2.5733410943|C,0.0901820781,-0.5405447266,-1.869 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NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 12:27:11 2013.