Entering Link 1 = C:\G09W\l1.exe PID= 2676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Opt endo bond deriv 2A am1.chk ------------------------------------------------------------------ # opt=(calcall,ts,modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------------- Opt endo ts am1 bond deriv -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95477 0.69118 1.46085 C 1.26327 1.33975 0.20344 C 2.40318 0.7507 -0.57079 C 2.40165 -0.77444 -0.54837 C 1.24946 -1.33797 0.22598 C 0.94544 -0.66559 1.47188 H 0.67059 1.30076 2.32964 H 1.14955 2.4352 0.14572 H 2.36292 1.11458 -1.63154 H 2.37707 -1.17188 -1.59724 H 1.12349 -2.43285 0.1852 H 0.65235 -1.25726 2.34995 H 3.35647 -1.14191 -0.08277 H 3.36591 1.1293 -0.13152 C -1.4885 1.14188 -0.22184 C -0.25397 0.73351 -0.95001 C -0.25466 -0.73617 -0.94682 C -1.49186 -1.14145 -0.22214 H -0.00564 1.28703 -1.86589 H 0.00239 -1.29194 -1.85876 O -2.19336 0.00107 0.20086 O -1.99592 -2.21457 0.07004 O -1.98919 2.21608 0.07212 The following ModRedundant input section has been read: B 2 16 D B 5 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4481 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3568 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4986 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1028 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.428 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5253 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1221 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1239 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4982 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1219 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1241 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1029 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.0 calculate D2E/DX2 analytically ! ! R17 R(5,20) 2.4297 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0986 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.463 calculate D2E/DX2 analytically ! ! R20 R(11,17) 2.4616 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4903 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.406 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.2211 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4697 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0986 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.49 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0984 calculate D2E/DX2 analytically ! ! R28 R(18,21) 1.4058 calculate D2E/DX2 analytically ! ! R29 R(18,22) 1.2211 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1535 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5541 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 123.133 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.7611 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.9275 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 101.7363 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 128.2438 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 116.2206 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 99.2035 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 87.0579 calculate D2E/DX2 analytically ! ! A11 A(8,2,19) 85.588 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 112.6234 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 109.4887 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 108.4958 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 109.761 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.3867 calculate D2E/DX2 analytically ! ! A17 A(9,3,14) 106.9145 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 112.6096 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 109.9073 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.3972 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 109.4569 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 108.4333 calculate D2E/DX2 analytically ! ! A23 A(10,4,13) 106.8608 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 115.5631 calculate D2E/DX2 analytically ! ! A25 A(4,5,11) 116.2398 calculate D2E/DX2 analytically ! ! A26 A(4,5,17) 99.329 calculate D2E/DX2 analytically ! ! A27 A(4,5,20) 86.7968 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 117.9577 calculate D2E/DX2 analytically ! ! A29 A(6,5,17) 101.9425 calculate D2E/DX2 analytically ! ! A30 A(6,5,20) 128.4401 calculate D2E/DX2 analytically ! ! A31 A(11,5,20) 85.8974 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 117.1218 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 123.1511 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 119.5785 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 109.8659 calculate D2E/DX2 analytically ! ! A36 A(16,15,23) 134.2949 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 115.8389 calculate D2E/DX2 analytically ! ! A38 A(2,16,15) 105.2817 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.5913 calculate D2E/DX2 analytically ! ! A40 A(8,16,15) 93.7469 calculate D2E/DX2 analytically ! ! A41 A(8,16,17) 133.6467 calculate D2E/DX2 analytically ! ! A42 A(8,16,19) 83.9132 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 105.8172 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 117.1634 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 120.382 calculate D2E/DX2 analytically ! ! A46 A(5,17,16) 107.5667 calculate D2E/DX2 analytically ! ! A47 A(5,17,18) 104.9166 calculate D2E/DX2 analytically ! ! A48 A(11,17,16) 133.6293 calculate D2E/DX2 analytically ! ! A49 A(11,17,18) 93.0798 calculate D2E/DX2 analytically ! ! A50 A(11,17,20) 84.3786 calculate D2E/DX2 analytically ! ! A51 A(16,17,18) 105.8695 calculate D2E/DX2 analytically ! ! A52 A(16,17,20) 120.2677 calculate D2E/DX2 analytically ! ! A53 A(18,17,20) 117.4177 calculate D2E/DX2 analytically ! ! A54 A(17,18,21) 109.8534 calculate D2E/DX2 analytically ! ! A55 A(17,18,22) 134.2813 calculate D2E/DX2 analytically ! ! A56 A(21,18,22) 115.8648 calculate D2E/DX2 analytically ! ! A57 A(15,21,18) 108.59 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -43.4285 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 172.372 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 62.9296 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,19) 64.4974 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 141.0153 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -3.1842 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,16) -112.6266 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,19) -111.0588 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 0.2066 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) -175.3354 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,5) 175.59 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,12) 0.0481 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 40.9375 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 163.351 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,14) -80.3012 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -174.2408 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) -51.8273 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) 64.5205 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -66.9405 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,9) 55.473 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,14) 171.8208 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -90.6239 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,9) 31.7895 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,14) 148.1374 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) 55.7443 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) -56.7783 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,15) 174.6487 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,17) 62.1261 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.8354 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 123.1505 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -119.8132 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -121.4247 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.8905 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 117.9267 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 121.5649 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.12 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.9163 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -42.159 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 173.2361 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,17) 65.9627 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,20) 89.4058 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -164.7276 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 50.6675 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,17) -56.6059 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,20) -33.1628 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 79.041 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,11) -65.564 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,17) -172.8373 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,20) -149.3942 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) 43.5114 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,12) -140.78 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -172.5156 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,12) 3.193 calculate D2E/DX2 analytically ! ! D54 D(17,5,6,1) -63.0378 calculate D2E/DX2 analytically ! ! D55 D(17,5,6,12) 112.6708 calculate D2E/DX2 analytically ! ! D56 D(20,5,6,1) -63.9812 calculate D2E/DX2 analytically ! ! D57 D(20,5,6,12) 111.7274 calculate D2E/DX2 analytically ! ! D58 D(4,5,17,16) -63.0384 calculate D2E/DX2 analytically ! ! D59 D(4,5,17,18) -175.4439 calculate D2E/DX2 analytically ! ! D60 D(6,5,17,16) 55.7586 calculate D2E/DX2 analytically ! ! D61 D(6,5,17,18) -56.647 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,2) -113.6063 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,8) -137.3538 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,17) 0.1618 calculate D2E/DX2 analytically ! ! D65 D(21,15,16,19) 137.57 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,2) 66.2124 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,8) 42.4649 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,17) 179.9804 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) -42.6113 calculate D2E/DX2 analytically ! ! D70 D(16,15,21,18) -0.5114 calculate D2E/DX2 analytically ! ! D71 D(23,15,21,18) 179.6328 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,5) 0.6287 calculate D2E/DX2 analytically ! ! D73 D(2,16,17,11) 2.0125 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,18) 112.3875 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,20) -111.5426 calculate D2E/DX2 analytically ! ! D76 D(8,16,17,5) -0.1802 calculate D2E/DX2 analytically ! ! D77 D(8,16,17,11) 1.2036 calculate D2E/DX2 analytically ! ! D78 D(8,16,17,18) 111.5787 calculate D2E/DX2 analytically ! ! D79 D(8,16,17,20) -112.3515 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,5) -111.5313 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,11) -110.1476 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.2275 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) 136.2974 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) 112.7338 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,11) 114.1176 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,18) -135.5074 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,20) 0.5625 calculate D2E/DX2 analytically ! ! D88 D(5,17,18,21) 113.0565 calculate D2E/DX2 analytically ! ! D89 D(5,17,18,22) -66.6651 calculate D2E/DX2 analytically ! ! D90 D(11,17,18,21) 136.6447 calculate D2E/DX2 analytically ! ! D91 D(11,17,18,22) -43.0769 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,21) -0.5496 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) 179.7287 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,21) -138.0933 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,22) 42.1851 calculate D2E/DX2 analytically ! ! D96 D(17,18,21,15) 0.6611 calculate D2E/DX2 analytically ! ! D97 D(22,18,21,15) -179.5604 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954769 0.691182 1.460853 2 6 0 1.263273 1.339747 0.203437 3 6 0 2.403175 0.750697 -0.570792 4 6 0 2.401650 -0.774440 -0.548372 5 6 0 1.249456 -1.337967 0.225984 6 6 0 0.945442 -0.665590 1.471875 7 1 0 0.670592 1.300757 2.329641 8 1 0 1.149552 2.435199 0.145720 9 1 0 2.362925 1.114581 -1.631537 10 1 0 2.377070 -1.171885 -1.597235 11 1 0 1.123490 -2.432848 0.185203 12 1 0 0.652353 -1.257260 2.349947 13 1 0 3.356469 -1.141907 -0.082769 14 1 0 3.365906 1.129301 -0.131524 15 6 0 -1.488497 1.141884 -0.221836 16 6 0 -0.253972 0.733508 -0.950009 17 6 0 -0.254664 -0.736171 -0.946820 18 6 0 -1.491862 -1.141453 -0.222137 19 1 0 -0.005636 1.287029 -1.865892 20 1 0 0.002386 -1.291937 -1.858764 21 8 0 -2.193359 0.001066 0.200857 22 8 0 -1.995917 -2.214570 0.070036 23 8 0 -1.989190 2.216078 0.072120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448070 0.000000 3 C 2.495797 1.498595 0.000000 4 C 2.877238 2.516130 1.525303 0.000000 5 C 2.393572 2.677845 2.515638 1.498246 0.000000 6 C 1.356849 2.394020 2.881552 2.492747 1.448020 7 H 1.098695 2.207608 3.422999 3.947907 3.423934 8 H 2.192968 1.102849 2.218672 3.514441 3.775342 9 H 3.424185 2.151061 1.122147 2.177877 3.271879 10 H 3.853033 3.285005 2.179584 1.121909 2.150169 11 H 3.378655 3.775228 3.513414 2.218590 1.102857 12 H 2.162954 3.424205 3.953225 3.419563 2.207774 13 H 3.392808 3.259140 2.174600 1.124054 2.138521 14 H 2.922533 2.139522 1.123899 2.174347 3.270258 15 C 3.000687 2.791459 3.926819 4.348812 3.721101 16 C 2.697240 1.999999 2.684126 3.080186 2.816783 17 C 3.049090 2.817208 3.068596 2.686303 2.000001 18 C 3.489556 3.732055 4.344318 3.924354 2.784646 19 H 3.513494 2.427969 2.786989 3.432279 3.583547 20 H 3.982417 3.573272 3.405145 2.782336 2.429707 21 O 3.460427 3.706801 4.720753 4.719837 3.694132 22 O 4.368559 4.824239 5.343732 4.668511 3.365293 23 O 3.594549 3.371011 4.674778 5.348615 4.810794 6 7 8 9 10 6 C 0.000000 7 H 2.162829 0.000000 8 H 3.378645 2.507164 0.000000 9 H 3.848303 4.311564 2.524866 0.000000 10 H 3.424227 4.944328 4.189958 2.286767 0.000000 11 H 2.193268 4.329381 4.868276 4.173846 2.517653 12 H 1.098629 2.558163 4.328981 4.940031 4.308386 13 H 2.908066 4.358929 4.209320 2.911624 1.803810 14 H 3.413381 3.653963 2.587365 1.804502 2.901993 15 C 3.472705 3.346183 2.960922 4.101396 4.710399 16 C 3.043287 3.454374 2.462977 2.730906 3.312372 17 C 2.700985 3.967414 3.636351 3.278092 2.745707 18 C 3.006089 4.141518 4.461482 4.683532 4.106148 19 H 3.982206 4.249702 2.588307 2.386366 3.434491 20 H 3.517786 4.971046 4.384687 3.378624 2.392057 21 O 3.451375 3.797780 4.135589 5.035603 5.049532 22 O 3.607781 4.957178 5.614272 5.742656 4.794789 23 O 4.344582 3.606751 3.147242 4.801734 5.773151 11 12 13 14 15 11 H 0.000000 12 H 2.508006 0.000000 13 H 2.593171 3.639184 0.000000 14 H 4.221096 4.383691 2.271751 0.000000 15 C 4.445994 4.117426 5.358053 4.855259 0.000000 16 C 3.634820 3.959077 4.159876 3.732304 1.490321 17 C 2.461604 3.458740 3.735169 4.153700 2.361152 18 C 2.945113 3.350624 4.850333 5.363063 2.283339 19 H 4.395384 4.967862 4.514755 3.794761 2.218752 20 H 2.595448 4.258745 3.798229 4.489880 3.290250 21 O 4.114081 3.781540 5.673396 5.682325 1.406046 22 O 3.129154 3.623226 5.460951 6.322282 3.407117 23 O 5.595898 4.922431 6.314755 5.468054 1.221064 16 17 18 19 20 16 C 0.000000 17 C 1.469682 0.000000 18 C 2.361704 1.489992 0.000000 19 H 1.098589 2.236079 3.287601 0.000000 20 H 2.234721 1.098450 2.221254 2.578989 0.000000 21 O 2.371114 2.370489 1.405835 3.272810 3.276460 22 O 3.572957 2.500324 1.221072 4.468807 2.926557 23 O 2.500749 3.572478 3.406895 2.924638 4.472232 21 22 23 21 O 0.000000 22 O 2.228259 0.000000 23 O 2.228124 4.430654 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 0.954769 0.691182 1.460853 2 6 0 1.263273 1.339747 0.203437 3 6 0 2.403175 0.750697 -0.570792 4 6 0 2.401650 -0.774440 -0.548372 5 6 0 1.249456 -1.337967 0.225984 6 6 0 0.945442 -0.665590 1.471875 7 1 0 0.670592 1.300757 2.329641 8 1 0 1.149552 2.435198 0.145720 9 1 0 2.362925 1.114581 -1.631537 10 1 0 2.377070 -1.171885 -1.597235 11 1 0 1.123490 -2.432848 0.185203 12 1 0 0.652353 -1.257260 2.349947 13 1 0 3.356469 -1.141907 -0.082769 14 1 0 3.365906 1.129301 -0.131524 15 6 0 -1.488497 1.141884 -0.221836 16 6 0 -0.253972 0.733508 -0.950009 17 6 0 -0.254664 -0.736171 -0.946820 18 6 0 -1.491862 -1.141453 -0.222137 19 1 0 -0.005636 1.287029 -1.865892 20 1 0 0.002386 -1.291937 -1.858764 21 8 0 -2.193359 0.001066 0.200857 22 8 0 -1.995917 -2.214570 0.070036 23 8 0 -1.989190 2.216078 0.072120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629007 0.8418073 0.6426787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4142512360 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=895364. SCF Done: E(RAM1) = -0.695075159805E-01 A.U. after 15 cycles Convg = 0.7597D-08 -V/T = 0.9985 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.32D-02 Max=2.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.22D-03 Max=4.84D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.21D-03 Max=1.12D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.21D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.91D-05 Max=4.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.99D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.11D-07 Max=8.34D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.42D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.91D-08 Max=3.27D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.32D-09 Max=6.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.04 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 -- -1.54814 -1.45916 -1.43927 -1.36294 -1.21654 Alpha occ. eigenvalues -- -1.19375 -1.17325 -0.97169 -0.87962 -0.87677 Alpha occ. eigenvalues -- -0.83445 -0.80056 -0.67804 -0.65820 -0.65805 Alpha occ. eigenvalues -- -0.64345 -0.62741 -0.60038 -0.57936 -0.56472 Alpha occ. eigenvalues -- -0.55282 -0.54047 -0.53463 -0.52929 -0.52341 Alpha occ. eigenvalues -- -0.48478 -0.47467 -0.45563 -0.45101 -0.44538 Alpha occ. eigenvalues -- -0.42595 -0.42208 -0.37420 -0.36877 Alpha virt. eigenvalues -- -0.01738 -0.00232 0.02328 0.06052 0.07092 Alpha virt. eigenvalues -- 0.07179 0.10048 0.10987 0.11427 0.11652 Alpha virt. eigenvalues -- 0.11735 0.12602 0.12836 0.12850 0.14029 Alpha virt. eigenvalues -- 0.14602 0.14658 0.14926 0.15135 0.15443 Alpha virt. eigenvalues -- 0.15478 0.15877 0.16753 0.18021 0.19033 Alpha virt. eigenvalues -- 0.19914 0.23090 0.23477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155237 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.036867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149442 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.037666 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155633 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847836 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.907167 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907103 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866792 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847757 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902247 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902147 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684355 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207894 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207682 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684121 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.845260 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.845074 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257353 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267953 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.267742 Mulliken atomic charges: 1 1 C -0.155237 2 C -0.036867 3 C -0.149442 4 C -0.149731 5 C -0.037666 6 C -0.155633 7 H 0.152164 8 H 0.133060 9 H 0.092833 10 H 0.092897 11 H 0.133208 12 H 0.152243 13 H 0.097753 14 H 0.097853 15 C 0.315645 16 C -0.207894 17 C -0.207682 18 C 0.315879 19 H 0.154740 20 H 0.154926 21 O -0.257353 22 O -0.267953 23 O -0.267742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003073 2 C 0.096193 3 C 0.041244 4 C 0.040919 5 C 0.095541 6 C -0.003389 15 C 0.315645 16 C -0.053155 17 C -0.052756 18 C 0.315879 21 O -0.257353 22 O -0.267953 23 O -0.267742 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.180632 2 C 0.177239 3 C -0.079225 4 C -0.079595 5 C 0.176878 6 C -0.181608 7 H 0.140420 8 H 0.057473 9 H 0.037895 10 H 0.038221 11 H 0.057530 12 H 0.140383 13 H 0.047582 14 H 0.047795 15 C 1.152050 16 C -0.286609 17 C -0.287257 18 C 1.154274 19 H 0.098272 20 H 0.098603 21 O -0.876437 22 O -0.727162 23 O -0.726118 Sum of APT charges= -0.00003 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040212 2 C 0.234712 3 C 0.006465 4 C 0.006208 5 C 0.234408 6 C -0.041225 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.152050 16 C -0.188337 17 C -0.188654 18 C 1.154274 19 H 0.000000 20 H 0.000000 21 O -0.876437 22 O -0.727162 23 O -0.726118 Sum of APT charges= -0.00003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1360 Y= 0.0001 Z= -1.7383 Tot= 6.3775 N-N= 4.674142512360D+02 E-N=-8.371915860161D+02 KE=-4.707831281578D+01 Exact polarizability: 101.512 0.211 113.827 5.542 -0.065 75.781 Approx polarizability: 69.199 0.264 101.415 5.807 -0.069 60.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008608 0.000105326 -0.000019554 2 6 -0.037008005 -0.014902527 -0.027979575 3 6 -0.000046905 -0.000211449 -0.000049546 4 6 0.000103483 -0.000003874 -0.000140317 5 6 -0.036661766 0.014499803 -0.028333834 6 6 0.000046660 -0.000025848 0.000056677 7 1 -0.000017295 -0.000026790 -0.000036313 8 1 0.000036346 0.000007716 -0.000014424 9 1 0.000042380 0.000094186 0.000117384 10 1 0.000044807 0.000157226 -0.000094047 11 1 0.000029845 -0.000034291 0.000030260 12 1 -0.000017190 0.000022864 -0.000010566 13 1 0.000003773 -0.000008701 -0.000010092 14 1 -0.000006012 0.000054692 -0.000008941 15 6 -0.000068128 -0.000119693 0.000031533 16 6 0.036693660 0.015039137 0.028066918 17 6 0.036776809 -0.014599275 0.028532030 18 6 0.000017679 0.000127505 -0.000079504 19 1 0.000048921 -0.000139337 -0.000091976 20 1 -0.000094702 -0.000090980 0.000021532 21 8 0.000112779 0.000090886 -0.000010466 22 8 -0.000038891 -0.000021866 0.000027342 23 8 -0.000006857 -0.000014710 -0.000004523 ------------------------------------------------------------------- Cartesian Forces: Max 0.037008005 RMS 0.011716491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025968398 RMS 0.003712675 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 --- -0.02391 -0.00343 0.00098 0.00273 0.00671 Eigenvalues --- 0.00829 0.01013 0.01132 0.01396 0.01472 Eigenvalues --- 0.01604 0.01680 0.02067 0.02098 0.02241 Eigenvalues --- 0.02697 0.02992 0.03208 0.03310 0.03418 Eigenvalues --- 0.03739 0.03804 0.04879 0.05601 0.05914 Eigenvalues --- 0.06278 0.06883 0.06979 0.07306 0.07475 Eigenvalues --- 0.07741 0.09758 0.10823 0.11003 0.11577 Eigenvalues --- 0.13414 0.14343 0.16800 0.16900 0.23132 Eigenvalues --- 0.27174 0.27363 0.28143 0.29417 0.30893 Eigenvalues --- 0.31801 0.31930 0.32806 0.34468 0.34816 Eigenvalues --- 0.35573 0.35872 0.38764 0.39201 0.39975 Eigenvalues --- 0.40704 0.41579 0.43309 0.50482 0.57608 Eigenvalues --- 0.67881 1.17720 1.18619 Eigenvectors required to have negative eigenvalues: R6 R16 R19 R20 R17 1 -0.44067 -0.43987 -0.24900 -0.24750 -0.21496 R7 D86 D83 D65 D94 1 -0.21433 0.14150 -0.14023 -0.12701 0.12625 RFO step: Lambda0=3.251507734D-02 Lambda=-1.04853520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02669126 RMS(Int)= 0.00088604 Iteration 2 RMS(Cart)= 0.00084099 RMS(Int)= 0.00053460 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00053460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73646 -0.00048 0.00000 -0.01515 -0.01519 2.72127 R2 2.56407 -0.00090 0.00000 0.00948 0.00988 2.57395 R3 2.07623 -0.00004 0.00000 0.00123 0.00123 2.07747 R4 2.83193 -0.00050 0.00000 -0.00172 -0.00199 2.82994 R5 2.08408 0.00579 0.00000 0.00535 0.00559 2.08967 R6 3.77945 -0.02597 0.00000 -0.01693 -0.01676 3.76269 R7 4.58820 -0.01223 0.00000 -0.04699 -0.04678 4.54142 R8 2.88240 -0.00133 0.00000 -0.00244 -0.00236 2.88005 R9 2.12055 -0.00008 0.00000 0.00016 0.00016 2.12071 R10 2.12386 0.00001 0.00000 0.00113 0.00113 2.12499 R11 2.83127 -0.00024 0.00000 -0.01123 -0.01088 2.82039 R12 2.12010 0.00003 0.00000 0.00072 0.00072 2.12082 R13 2.12415 0.00000 0.00000 0.00235 0.00235 2.12650 R14 2.73636 -0.00038 0.00000 -0.02726 -0.02686 2.70950 R15 2.08410 0.00568 0.00000 -0.00182 -0.00165 2.08245 R16 3.77945 -0.02589 0.00000 0.19232 0.19153 3.97098 R17 4.59148 -0.01226 0.00000 0.08230 0.08277 4.67425 R18 2.07611 -0.00002 0.00000 0.00180 0.00180 2.07790 R19 4.65435 -0.01146 0.00000 -0.02145 -0.02174 4.63261 R20 4.65176 -0.01136 0.00000 0.13031 0.13010 4.78185 R21 2.81630 -0.00012 0.00000 0.00356 0.00348 2.81978 R22 2.65704 0.00015 0.00000 -0.00106 -0.00158 2.65546 R23 2.30748 -0.00001 0.00000 0.00013 0.00013 2.30760 R24 2.77730 0.00186 0.00000 -0.02299 -0.02298 2.75432 R25 2.07603 0.00683 0.00000 0.00295 0.00280 2.07883 R26 2.81568 -0.00014 0.00000 -0.01114 -0.01079 2.80489 R27 2.07577 0.00682 0.00000 -0.00626 -0.00623 2.06954 R28 2.65664 0.00027 0.00000 0.00542 0.00516 2.66180 R29 2.30749 0.00004 0.00000 0.00057 0.00057 2.30806 A1 2.04471 -0.00035 0.00000 0.00740 0.00702 2.05173 A2 2.08661 0.00017 0.00000 0.00162 0.00173 2.08835 A3 2.14908 0.00025 0.00000 -0.01052 -0.01043 2.13865 A4 2.02041 0.00112 0.00000 0.01736 0.01646 2.03687 A5 2.05822 0.00025 0.00000 0.00361 0.00376 2.06198 A6 1.77563 -0.00163 0.00000 -0.00991 -0.00951 1.76612 A7 2.23828 0.00100 0.00000 -0.00314 -0.00294 2.23534 A8 2.02843 -0.00330 0.00000 -0.00787 -0.00755 2.02089 A9 1.73143 -0.00035 0.00000 -0.00579 -0.00549 1.72594 A10 1.51945 -0.00153 0.00000 -0.00497 -0.00469 1.51476 A11 1.49379 0.00236 0.00000 -0.01736 -0.01743 1.47636 A12 1.96565 -0.00022 0.00000 0.00655 0.00605 1.97170 A13 1.91094 0.00000 0.00000 0.00025 0.00045 1.91139 A14 1.89361 0.00006 0.00000 -0.00283 -0.00276 1.89085 A15 1.91569 0.00064 0.00000 0.00111 0.00134 1.91703 A16 1.90916 -0.00042 0.00000 -0.00345 -0.00339 1.90577 A17 1.86601 -0.00006 0.00000 -0.00213 -0.00221 1.86380 A18 1.96541 -0.00035 0.00000 0.00633 0.00648 1.97189 A19 1.91824 0.00052 0.00000 0.00020 0.00022 1.91847 A20 1.90934 -0.00041 0.00000 -0.00210 -0.00225 1.90709 A21 1.91038 0.00021 0.00000 0.00347 0.00332 1.91371 A22 1.89252 0.00010 0.00000 -0.00509 -0.00505 1.88747 A23 1.86507 -0.00006 0.00000 -0.00341 -0.00337 1.86170 A24 2.01696 0.00111 0.00000 0.03478 0.03247 2.04943 A25 2.02877 -0.00326 0.00000 0.01257 0.00968 2.03845 A26 1.73362 -0.00042 0.00000 -0.04650 -0.04583 1.68779 A27 1.51489 -0.00152 0.00000 -0.03849 -0.03793 1.47696 A28 2.05875 0.00024 0.00000 0.02408 0.02174 2.08049 A29 1.77923 -0.00166 0.00000 -0.04488 -0.04403 1.73520 A30 2.24170 0.00097 0.00000 -0.05140 -0.05122 2.19048 A31 1.49919 0.00233 0.00000 -0.02368 -0.02309 1.47610 A32 2.04416 -0.00039 0.00000 0.00723 0.00725 2.05142 A33 2.14939 0.00025 0.00000 -0.01195 -0.01205 2.13734 A34 2.08704 0.00020 0.00000 0.00324 0.00308 2.09012 A35 1.91752 -0.00008 0.00000 -0.00272 -0.00274 1.91478 A36 2.34389 0.00005 0.00000 -0.00021 -0.00020 2.34369 A37 2.02177 0.00003 0.00000 0.00293 0.00293 2.02470 A38 1.83751 -0.00240 0.00000 -0.02935 -0.02935 1.80817 A39 1.87782 0.00144 0.00000 0.01418 0.01386 1.89168 A40 1.63619 -0.00212 0.00000 -0.02125 -0.02125 1.61495 A41 2.33257 0.00355 0.00000 0.01839 0.01817 2.35074 A42 1.46456 0.00191 0.00000 -0.02850 -0.02818 1.43638 A43 1.84686 -0.00012 0.00000 -0.00037 0.00008 1.84694 A44 2.04489 -0.00029 0.00000 0.01524 0.01466 2.05955 A45 2.10106 -0.00238 0.00000 0.01216 0.01181 2.11287 A46 1.87739 0.00153 0.00000 -0.01538 -0.01572 1.86167 A47 1.83114 -0.00241 0.00000 -0.03869 -0.03854 1.79260 A48 2.33227 0.00362 0.00000 -0.02714 -0.02723 2.30504 A49 1.62455 -0.00209 0.00000 -0.02487 -0.02500 1.59955 A50 1.47268 0.00180 0.00000 -0.04507 -0.04407 1.42862 A51 1.84777 -0.00018 0.00000 0.00970 0.00879 1.85657 A52 2.09907 -0.00220 0.00000 0.03905 0.03724 2.13631 A53 2.04933 -0.00041 0.00000 0.03286 0.02966 2.07899 A54 1.91730 -0.00007 0.00000 -0.00435 -0.00371 1.91359 A55 2.34365 0.00007 0.00000 0.00604 0.00572 2.34937 A56 2.02222 0.00000 0.00000 -0.00172 -0.00204 2.02018 A57 1.89525 0.00043 0.00000 -0.00221 -0.00248 1.89277 D1 -0.75797 0.00045 0.00000 0.04131 0.04143 -0.71654 D2 3.00846 0.00466 0.00000 0.02350 0.02360 3.03206 D3 1.09833 -0.00047 0.00000 0.03519 0.03540 1.13373 D4 1.12569 0.00004 0.00000 0.04864 0.04843 1.17412 D5 2.46118 -0.00046 0.00000 0.06264 0.06266 2.52385 D6 -0.05558 0.00375 0.00000 0.04483 0.04483 -0.01074 D7 -1.96570 -0.00138 0.00000 0.05652 0.05663 -1.90907 D8 -1.93834 -0.00087 0.00000 0.06998 0.06966 -1.86868 D9 0.00361 -0.00002 0.00000 0.01114 0.01078 0.01439 D10 -3.06018 -0.00093 0.00000 0.03328 0.03291 -3.02727 D11 3.06462 0.00092 0.00000 -0.01040 -0.01049 3.05413 D12 0.00084 0.00001 0.00000 0.01174 0.01163 0.01247 D13 0.71449 -0.00033 0.00000 -0.03291 -0.03297 0.68152 D14 2.85101 0.00034 0.00000 -0.02683 -0.02675 2.82426 D15 -1.40152 0.00030 0.00000 -0.03082 -0.03068 -1.43220 D16 -3.04108 -0.00320 0.00000 -0.01142 -0.01169 -3.05277 D17 -0.90456 -0.00253 0.00000 -0.00535 -0.00547 -0.91003 D18 1.12610 -0.00257 0.00000 -0.00934 -0.00940 1.11669 D19 -1.16833 0.00138 0.00000 -0.02386 -0.02414 -1.19247 D20 0.96819 0.00205 0.00000 -0.01779 -0.01792 0.95027 D21 2.99884 0.00201 0.00000 -0.02178 -0.02185 2.97699 D22 -1.58169 -0.00098 0.00000 -0.03251 -0.03266 -1.61435 D23 0.55483 -0.00031 0.00000 -0.02643 -0.02644 0.52839 D24 2.58549 -0.00035 0.00000 -0.03042 -0.03037 2.55511 D25 0.97292 -0.00118 0.00000 -0.02109 -0.02051 0.95241 D26 -0.99097 -0.00057 0.00000 -0.01333 -0.01291 -1.00388 D27 3.04819 -0.00059 0.00000 -0.00747 -0.00761 3.04059 D28 1.08431 0.00002 0.00000 0.00029 -0.00001 1.08430 D29 0.01458 -0.00004 0.00000 -0.02248 -0.02230 -0.00772 D30 2.14938 0.00036 0.00000 -0.01349 -0.01332 2.13606 D31 -2.09113 0.00035 0.00000 -0.01873 -0.01859 -2.10972 D32 -2.11926 -0.00036 0.00000 -0.02810 -0.02805 -2.14731 D33 0.01554 0.00005 0.00000 -0.01912 -0.01907 -0.00353 D34 2.05821 0.00004 0.00000 -0.02436 -0.02434 2.03387 D35 2.12171 -0.00041 0.00000 -0.02416 -0.02418 2.09753 D36 -2.02668 0.00000 0.00000 -0.01518 -0.01520 -2.04188 D37 0.01599 -0.00001 0.00000 -0.02042 -0.02047 -0.00448 D38 -0.73581 0.00039 0.00000 0.06672 0.06752 -0.66830 D39 3.02354 0.00322 0.00000 -0.05079 -0.05078 2.97276 D40 1.15127 -0.00140 0.00000 0.00037 0.00044 1.15171 D41 1.56043 0.00101 0.00000 -0.00357 -0.00393 1.55650 D42 -2.87504 -0.00018 0.00000 0.05962 0.06031 -2.81472 D43 0.88431 0.00264 0.00000 -0.05789 -0.05798 0.82633 D44 -0.98796 -0.00197 0.00000 -0.00673 -0.00676 -0.99472 D45 -0.57880 0.00043 0.00000 -0.01067 -0.01113 -0.58993 D46 1.37952 -0.00028 0.00000 0.06463 0.06535 1.44487 D47 -1.14431 0.00254 0.00000 -0.05288 -0.05295 -1.19726 D48 -3.01658 -0.00207 0.00000 -0.00172 -0.00173 -3.01831 D49 -2.60742 0.00033 0.00000 -0.00566 -0.00610 -2.61352 D50 0.75942 -0.00046 0.00000 -0.06314 -0.06388 0.69553 D51 -2.45707 0.00042 0.00000 -0.08518 -0.08610 -2.54317 D52 -3.01097 -0.00461 0.00000 0.05234 0.05306 -2.95790 D53 0.05573 -0.00373 0.00000 0.03031 0.03085 0.08658 D54 -1.10022 0.00056 0.00000 0.00370 0.00377 -1.09644 D55 1.96648 0.00145 0.00000 -0.01834 -0.01844 1.94803 D56 -1.11668 -0.00003 0.00000 -0.00167 -0.00147 -1.11816 D57 1.95001 0.00086 0.00000 -0.02371 -0.02369 1.92632 D58 -1.10023 0.00008 0.00000 -0.00883 -0.00927 -1.10949 D59 -3.06207 0.00073 0.00000 0.00415 0.00368 -3.05839 D60 0.97317 0.00062 0.00000 -0.00080 -0.00027 0.97290 D61 -0.98868 0.00126 0.00000 0.01219 0.01268 -0.97600 D62 -1.98280 0.00032 0.00000 0.00899 0.00909 -1.97371 D63 -2.39728 -0.00202 0.00000 0.00219 0.00218 -2.39509 D64 0.00282 0.00085 0.00000 0.01213 0.01216 0.01498 D65 2.40105 -0.00309 0.00000 0.04472 0.04503 2.44608 D66 1.15562 0.00092 0.00000 0.00624 0.00628 1.16190 D67 0.74115 -0.00141 0.00000 -0.00056 -0.00064 0.74052 D68 3.14125 0.00146 0.00000 0.00938 0.00934 -3.13259 D69 -0.74371 -0.00248 0.00000 0.04198 0.04221 -0.70149 D70 -0.00893 -0.00143 0.00000 -0.00551 -0.00538 -0.01431 D71 3.13518 -0.00191 0.00000 -0.00333 -0.00313 3.13205 D72 0.01097 0.00001 0.00000 0.00540 0.00536 0.01633 D73 0.03512 -0.00112 0.00000 0.00427 0.00413 0.03926 D74 1.96153 -0.00214 0.00000 -0.04074 -0.04096 1.92057 D75 -1.94679 -0.00520 0.00000 0.06056 0.06114 -1.88564 D76 -0.00314 0.00118 0.00000 0.01206 0.01211 0.00897 D77 0.02101 0.00005 0.00000 0.01093 0.01088 0.03189 D78 1.94741 -0.00097 0.00000 -0.03408 -0.03421 1.91321 D79 -1.96090 -0.00403 0.00000 0.06722 0.06789 -1.89301 D80 -1.94659 0.00217 0.00000 0.03273 0.03270 -1.91389 D81 -1.92244 0.00104 0.00000 0.03160 0.03147 -1.89097 D82 0.00397 0.00002 0.00000 -0.01341 -0.01362 -0.00965 D83 2.37884 -0.00304 0.00000 0.08789 0.08848 2.46732 D84 1.96758 0.00513 0.00000 -0.00250 -0.00267 1.96490 D85 1.99173 0.00400 0.00000 -0.00362 -0.00390 1.98783 D86 -2.36505 0.00298 0.00000 -0.04864 -0.04899 -2.41404 D87 0.00982 -0.00008 0.00000 0.05266 0.05311 0.06293 D88 1.97321 -0.00027 0.00000 -0.01894 -0.01908 1.95413 D89 -1.16353 -0.00087 0.00000 -0.01360 -0.01368 -1.17720 D90 2.38490 0.00207 0.00000 -0.02744 -0.02729 2.35761 D91 -0.75183 0.00147 0.00000 -0.02210 -0.02189 -0.77373 D92 -0.00959 -0.00088 0.00000 0.01076 0.01104 0.00144 D93 3.13686 -0.00148 0.00000 0.01610 0.01644 -3.12989 D94 -2.41018 0.00301 0.00000 -0.09070 -0.09137 -2.50155 D95 0.73627 0.00241 0.00000 -0.08536 -0.08597 0.65030 D96 0.01154 0.00144 0.00000 -0.00335 -0.00352 0.00802 D97 -3.13392 0.00191 0.00000 -0.00757 -0.00776 3.14150 Item Value Threshold Converged? Maximum Force 0.025968 0.000450 NO RMS Force 0.003713 0.000300 NO Maximum Displacement 0.172838 0.001800 NO RMS Displacement 0.026691 0.001200 NO Predicted change in Energy= 7.934519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921315 0.686613 1.442535 2 6 0 1.255016 1.331061 0.198738 3 6 0 2.390796 0.743101 -0.580324 4 6 0 2.409017 -0.780484 -0.547179 5 6 0 1.297215 -1.359039 0.263183 6 6 0 0.934485 -0.675121 1.470033 7 1 0 0.579130 1.291899 2.294064 8 1 0 1.145380 2.429550 0.134615 9 1 0 2.341084 1.100348 -1.643011 10 1 0 2.364732 -1.186249 -1.592612 11 1 0 1.150149 -2.449220 0.197997 12 1 0 0.592618 -1.251134 2.342048 13 1 0 3.383203 -1.130691 -0.106036 14 1 0 3.353931 1.133741 -0.151070 15 6 0 -1.465382 1.151265 -0.195626 16 6 0 -0.252041 0.738721 -0.959927 17 6 0 -0.271342 -0.718537 -0.979824 18 6 0 -1.478496 -1.131395 -0.221257 19 1 0 0.013043 1.315127 -1.858613 20 1 0 0.029042 -1.297444 -1.859594 21 8 0 -2.163264 0.010971 0.237166 22 8 0 -1.974863 -2.205149 0.082759 23 8 0 -1.949359 2.227070 0.119923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440034 0.000000 3 C 2.500904 1.497541 0.000000 4 C 2.885237 2.519272 1.524055 0.000000 5 C 2.390996 2.691202 2.515237 1.492487 0.000000 6 C 1.362075 2.396600 2.887240 2.500898 1.433808 7 H 1.099347 2.201987 3.441717 3.964331 3.415786 8 H 2.190590 1.105807 2.215018 3.516523 3.793809 9 H 3.421625 2.150538 1.122230 2.177841 3.282045 10 H 3.847490 3.282873 2.178945 1.122291 2.147888 11 H 3.381522 3.781736 3.512251 2.219170 1.101986 12 H 2.161488 3.420567 3.968712 3.445061 2.197676 13 H 3.429513 3.268377 2.172768 1.125296 2.130684 14 H 2.942298 2.136995 1.124495 2.171180 3.258165 15 C 2.931858 2.754708 3.896754 4.343525 3.760860 16 C 2.674192 1.991129 2.669963 3.091856 2.880414 17 C 3.043798 2.814184 3.063163 2.715759 2.101352 18 C 3.439832 3.702995 4.314404 3.916902 2.826848 19 H 3.481029 2.403216 2.759518 3.442692 3.647228 20 H 3.954325 3.556513 3.373165 2.766579 2.473507 21 O 3.379946 3.664526 4.684417 4.706097 3.721897 22 O 4.312671 4.790652 5.309504 4.652407 3.384515 23 O 3.516117 3.328223 4.639984 5.337213 4.839519 6 7 8 9 10 6 C 0.000000 7 H 2.162052 0.000000 8 H 3.386265 2.505615 0.000000 9 H 3.849916 4.317608 2.521199 0.000000 10 H 3.418574 4.943262 4.188572 2.287275 0.000000 11 H 2.193631 4.326146 4.879184 4.172178 2.505312 12 H 1.099579 2.543522 4.327324 4.946443 4.315801 13 H 2.947500 4.415003 4.212016 2.902729 1.802852 14 H 3.428363 3.701785 2.576516 1.803570 2.904981 15 C 3.445209 3.224650 2.925602 4.072677 4.699501 16 C 3.051474 3.403720 2.451471 2.705860 3.309577 17 C 2.730880 3.934909 3.627606 3.251605 2.746480 18 C 2.981799 4.053766 4.437532 4.646639 4.080934 19 H 3.986229 4.191148 2.548938 2.347848 3.443556 20 H 3.506213 4.925462 4.371906 3.337941 2.353528 21 O 3.403929 3.659554 4.099654 5.001096 5.028337 22 O 3.567888 4.862314 5.587400 5.703682 4.762048 23 O 4.308372 3.463336 3.101391 4.773400 5.761502 11 12 13 14 15 11 H 0.000000 12 H 2.518572 0.000000 13 H 2.611031 3.714160 0.000000 14 H 4.220914 4.419062 2.265069 0.000000 15 C 4.467598 4.055450 5.359489 4.819551 0.000000 16 C 3.670135 3.946645 4.175982 3.716628 1.492161 17 C 2.530448 3.473460 3.780090 4.154561 2.353053 18 C 2.970221 3.297633 4.863064 5.337426 2.282841 19 H 4.437675 4.956527 4.517912 3.756346 2.231170 20 H 2.610967 4.239523 3.788557 4.459216 3.316364 21 O 4.127079 3.690301 5.673136 5.643649 1.405211 22 O 3.136646 3.550562 5.467995 6.292766 3.406257 23 O 5.610770 4.847411 6.305699 5.421595 1.221131 16 17 18 19 20 16 C 0.000000 17 C 1.457522 0.000000 18 C 2.355240 1.484283 0.000000 19 H 1.100068 2.233592 3.300166 0.000000 20 H 2.243742 1.095152 2.232576 2.612620 0.000000 21 O 2.369688 2.364871 1.408566 3.290809 3.303719 22 O 3.566746 2.498215 1.221374 4.484756 2.934672 23 O 2.502429 3.563957 3.408431 2.932110 4.500529 21 22 23 21 O 0.000000 22 O 2.229468 0.000000 23 O 2.229483 4.432449 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 -0.885080 -0.699953 1.446839 2 6 0 -1.224589 -1.348677 0.206843 3 6 0 -2.378998 -0.777702 -0.557328 4 6 0 -2.420111 0.745405 -0.522731 5 6 0 -1.307130 1.340422 0.273977 6 6 0 -0.918738 0.661402 1.475596 7 1 0 -0.522928 -1.300448 2.293489 8 1 0 -1.098975 -2.445318 0.140457 9 1 0 -2.337273 -1.133497 -1.620845 10 1 0 -2.395271 1.152439 -1.568314 11 1 0 -1.177601 2.432767 0.207813 12 1 0 -0.574722 1.242051 2.343683 13 1 0 -3.393884 1.080386 -0.069029 14 1 0 -3.330535 -1.183305 -0.116248 15 6 0 1.487532 -1.127007 -0.221732 16 6 0 0.258448 -0.732623 -0.970303 17 6 0 0.255194 0.724771 -0.989272 18 6 0 1.465388 1.155601 -0.245692 19 1 0 -0.009132 -1.312473 -1.866029 20 1 0 -0.065120 1.299547 -1.864709 21 8 0 2.173302 0.023575 0.203121 22 8 0 1.949072 2.236645 0.052887 23 8 0 1.991870 -2.195467 0.086810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593908 0.8509968 0.6482991 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9953094467 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=895364. SCF Done: E(RAM1) = -0.615997447617E-01 A.U. after 18 cycles Convg = 0.2801D-08 -V/T = 0.9987 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.37D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.50D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.82D-03 Max=6.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.49D-03 Max=1.92D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.15D-04 Max=3.90D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.50D-05 Max=5.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.76D-06 Max=1.02D-04 LinEq1: Iter= 7 NonCon= 68 RMS=1.81D-06 Max=2.75D-05 LinEq1: Iter= 8 NonCon= 38 RMS=3.50D-07 Max=5.54D-06 LinEq1: Iter= 9 NonCon= 3 RMS=7.04D-08 Max=1.12D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.29D-08 Max=1.45D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.68D-09 Max=2.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001101461 0.001436538 0.000576125 2 6 -0.031585905 -0.011516423 -0.024808027 3 6 0.001238707 0.000306785 0.000800973 4 6 0.001123892 -0.000355318 0.000396685 5 6 -0.030814762 0.012009417 -0.024250153 6 6 0.000800292 -0.001307809 0.000372855 7 1 -0.000048945 0.000050242 -0.000120927 8 1 0.000165062 -0.001397756 0.000533174 9 1 0.000030417 -0.000018060 0.000049595 10 1 -0.000076290 0.000049756 -0.000049351 11 1 0.000132052 0.000450044 0.000479083 12 1 0.000098692 -0.000061892 -0.000054822 13 1 0.000024987 0.000014431 -0.000122863 14 1 -0.000046672 0.000096640 -0.000024880 15 6 -0.000836806 -0.000213474 -0.000487486 16 6 0.030941508 0.012756625 0.022716505 17 6 0.029426052 -0.012079438 0.023727563 18 6 -0.000428768 0.000062726 -0.000530500 19 1 -0.000928683 -0.000605625 0.000665668 20 1 -0.000257963 0.000298003 0.000218708 21 8 0.000081281 0.000087556 0.000071943 22 8 -0.000138665 -0.000130605 -0.000094837 23 8 -0.000000944 0.000067637 -0.000065031 ------------------------------------------------------------------- Cartesian Forces: Max 0.031585905 RMS 0.009820595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020527302 RMS 0.002933323 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03152 -0.00134 0.00104 0.00306 0.00679 Eigenvalues --- 0.00816 0.01009 0.01097 0.01324 0.01383 Eigenvalues --- 0.01540 0.01614 0.02010 0.02075 0.02168 Eigenvalues --- 0.02705 0.02956 0.03134 0.03291 0.03408 Eigenvalues --- 0.03634 0.03735 0.04754 0.05612 0.05907 Eigenvalues --- 0.06342 0.06961 0.07032 0.07371 0.07570 Eigenvalues --- 0.07840 0.09841 0.10887 0.11046 0.11591 Eigenvalues --- 0.13494 0.14231 0.16801 0.16864 0.23409 Eigenvalues --- 0.27121 0.27582 0.28572 0.29707 0.31034 Eigenvalues --- 0.31694 0.31855 0.32914 0.34516 0.35075 Eigenvalues --- 0.35499 0.35922 0.38968 0.39453 0.39851 Eigenvalues --- 0.40802 0.42075 0.45079 0.50192 0.57629 Eigenvalues --- 0.67435 1.17525 1.18437 Eigenvectors required to have negative eigenvalues: R6 R16 R19 R20 R7 1 0.47180 0.39717 0.26763 0.22117 0.21881 R17 D86 D83 D65 D69 1 0.17967 -0.14849 0.14051 0.13697 0.12564 RFO step: Lambda0=2.237154254D-02 Lambda=-7.32762532D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02353561 RMS(Int)= 0.00076549 Iteration 2 RMS(Cart)= 0.00068537 RMS(Int)= 0.00047412 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00047412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72127 -0.00049 0.00000 -0.02823 -0.02792 2.69336 R2 2.57395 0.00010 0.00000 0.01226 0.01253 2.58647 R3 2.07747 -0.00005 0.00000 0.00130 0.00130 2.07876 R4 2.82994 0.00000 0.00000 -0.00983 -0.00947 2.82047 R5 2.08967 0.00357 0.00000 -0.00462 -0.00451 2.08516 R6 3.76269 -0.02053 0.00000 0.18855 0.18770 3.95039 R7 4.54142 -0.01006 0.00000 0.07229 0.07269 4.61411 R8 2.88005 -0.00087 0.00000 -0.00116 -0.00100 2.87905 R9 2.12071 -0.00005 0.00000 0.00041 0.00041 2.12112 R10 2.12499 -0.00002 0.00000 0.00187 0.00187 2.12686 R11 2.82039 0.00023 0.00000 0.00149 0.00126 2.82165 R12 2.12082 0.00003 0.00000 -0.00006 -0.00006 2.12076 R13 2.12650 -0.00003 0.00000 0.00031 0.00031 2.12681 R14 2.70950 -0.00055 0.00000 -0.01415 -0.01422 2.69529 R15 2.08245 0.00396 0.00000 0.00390 0.00402 2.08647 R16 3.97098 -0.02022 0.00000 -0.05346 -0.05335 3.91763 R17 4.67425 -0.01005 0.00000 -0.07753 -0.07738 4.59687 R18 2.07790 -0.00004 0.00000 0.00067 0.00067 2.07858 R19 4.63261 -0.00958 0.00000 0.12540 0.12530 4.75791 R20 4.78185 -0.00924 0.00000 -0.04938 -0.04949 4.73237 R21 2.81978 0.00024 0.00000 -0.01018 -0.00987 2.80990 R22 2.65546 0.00019 0.00000 0.00532 0.00513 2.66059 R23 2.30760 0.00004 0.00000 0.00022 0.00022 2.30782 R24 2.75432 0.00146 0.00000 -0.02430 -0.02434 2.72997 R25 2.07883 0.00448 0.00000 -0.00825 -0.00817 2.07065 R26 2.80489 0.00008 0.00000 0.00684 0.00675 2.81164 R27 2.06954 0.00479 0.00000 0.00268 0.00248 2.07202 R28 2.66180 0.00030 0.00000 -0.00189 -0.00233 2.65947 R29 2.30806 0.00015 0.00000 -0.00030 -0.00030 2.30776 A1 2.05173 -0.00040 0.00000 0.00454 0.00481 2.05654 A2 2.08835 0.00008 0.00000 0.00450 0.00425 2.09260 A3 2.13865 0.00037 0.00000 -0.01080 -0.01099 2.12766 A4 2.03687 0.00062 0.00000 0.02870 0.02675 2.06361 A5 2.06198 -0.00011 0.00000 0.02153 0.01940 2.08138 A6 1.76612 -0.00099 0.00000 -0.04065 -0.03996 1.72617 A7 2.23534 0.00097 0.00000 -0.04713 -0.04716 2.18818 A8 2.02089 -0.00238 0.00000 0.01350 0.01106 2.03194 A9 1.72594 0.00012 0.00000 -0.04272 -0.04232 1.68362 A10 1.51476 -0.00075 0.00000 -0.03627 -0.03578 1.47898 A11 1.47636 0.00200 0.00000 -0.02080 -0.02022 1.45614 A12 1.97170 -0.00027 0.00000 0.00378 0.00411 1.97581 A13 1.91139 0.00004 0.00000 0.00380 0.00362 1.91501 A14 1.89085 0.00009 0.00000 -0.00516 -0.00519 1.88566 A15 1.91703 0.00037 0.00000 0.00083 0.00076 1.91780 A16 1.90577 -0.00016 0.00000 -0.00074 -0.00090 1.90487 A17 1.86380 -0.00006 0.00000 -0.00300 -0.00294 1.86086 A18 1.97189 -0.00033 0.00000 0.00363 0.00335 1.97524 A19 1.91847 0.00037 0.00000 0.00075 0.00088 1.91935 A20 1.90709 -0.00022 0.00000 -0.00258 -0.00256 1.90453 A21 1.91371 0.00011 0.00000 0.00083 0.00096 1.91467 A22 1.88747 0.00014 0.00000 -0.00208 -0.00205 1.88542 A23 1.86170 -0.00006 0.00000 -0.00086 -0.00091 1.86079 A24 2.04943 0.00065 0.00000 0.00964 0.00894 2.05837 A25 2.03845 -0.00224 0.00000 -0.00881 -0.00835 2.03009 A26 1.68779 -0.00002 0.00000 0.00382 0.00392 1.69171 A27 1.47696 -0.00092 0.00000 0.00276 0.00283 1.47979 A28 2.08049 0.00011 0.00000 -0.00127 -0.00113 2.07936 A29 1.73520 -0.00104 0.00000 -0.00084 -0.00055 1.73465 A30 2.19048 0.00096 0.00000 0.00844 0.00867 2.19915 A31 1.47610 0.00199 0.00000 -0.01393 -0.01400 1.46210 A32 2.05142 -0.00041 0.00000 0.00466 0.00457 2.05599 A33 2.13734 0.00036 0.00000 -0.00913 -0.00917 2.12817 A34 2.09012 0.00010 0.00000 0.00274 0.00272 2.09284 A35 1.91478 -0.00004 0.00000 -0.00437 -0.00382 1.91096 A36 2.34369 -0.00006 0.00000 0.00572 0.00545 2.34913 A37 2.02470 0.00010 0.00000 -0.00136 -0.00163 2.02307 A38 1.80817 -0.00147 0.00000 -0.03071 -0.03059 1.77758 A39 1.89168 0.00112 0.00000 -0.01715 -0.01741 1.87427 A40 1.61495 -0.00128 0.00000 -0.02060 -0.02066 1.59428 A41 2.35074 0.00262 0.00000 -0.02935 -0.02939 2.32135 A42 1.43638 0.00171 0.00000 -0.04444 -0.04359 1.39279 A43 1.84694 -0.00019 0.00000 0.01039 0.00956 1.85650 A44 2.05955 -0.00039 0.00000 0.02718 0.02407 2.08362 A45 2.11287 -0.00185 0.00000 0.03862 0.03687 2.14974 A46 1.86167 0.00118 0.00000 0.01807 0.01780 1.87947 A47 1.79260 -0.00158 0.00000 -0.01956 -0.01957 1.77303 A48 2.30504 0.00271 0.00000 0.02425 0.02408 2.32912 A49 1.59955 -0.00144 0.00000 -0.01558 -0.01563 1.58391 A50 1.42862 0.00159 0.00000 -0.02631 -0.02612 1.40250 A51 1.85657 -0.00005 0.00000 -0.00114 -0.00068 1.85588 A52 2.13631 -0.00173 0.00000 0.00827 0.00802 2.14432 A53 2.07899 -0.00029 0.00000 0.00603 0.00571 2.08470 A54 1.91359 -0.00009 0.00000 -0.00266 -0.00273 1.91086 A55 2.34937 0.00003 0.00000 -0.00110 -0.00106 2.34831 A56 2.02018 0.00006 0.00000 0.00377 0.00381 2.02399 A57 1.89277 0.00034 0.00000 -0.00204 -0.00228 1.89050 D1 -0.71654 -0.00029 0.00000 0.05313 0.05363 -0.66291 D2 3.03206 0.00362 0.00000 -0.05718 -0.05782 2.97423 D3 1.13373 -0.00051 0.00000 -0.01051 -0.01072 1.12301 D4 1.17412 -0.00003 0.00000 -0.00986 -0.00981 1.16431 D5 2.52385 -0.00080 0.00000 0.07315 0.07383 2.59768 D6 -0.01074 0.00311 0.00000 -0.03716 -0.03763 -0.04837 D7 -1.90907 -0.00102 0.00000 0.00951 0.00948 -1.89959 D8 -1.86868 -0.00054 0.00000 0.01016 0.01039 -1.85829 D9 0.01439 0.00007 0.00000 -0.01390 -0.01357 0.00082 D10 -3.02727 -0.00050 0.00000 0.00592 0.00601 -3.02126 D11 3.05413 0.00057 0.00000 -0.03358 -0.03325 3.02089 D12 0.01247 0.00000 0.00000 -0.01375 -0.01366 -0.00119 D13 0.68152 0.00033 0.00000 -0.05662 -0.05725 0.62427 D14 2.82426 0.00066 0.00000 -0.05015 -0.05070 2.77356 D15 -1.43220 0.00065 0.00000 -0.05454 -0.05514 -1.48734 D16 -3.05277 -0.00272 0.00000 0.05372 0.05379 -2.99898 D17 -0.91003 -0.00240 0.00000 0.06019 0.06033 -0.84970 D18 1.11669 -0.00240 0.00000 0.05580 0.05590 1.17259 D19 -1.19247 0.00122 0.00000 0.00611 0.00603 -1.18644 D20 0.95027 0.00155 0.00000 0.01258 0.01258 0.96285 D21 2.97699 0.00154 0.00000 0.00819 0.00815 2.98514 D22 -1.61435 -0.00057 0.00000 0.01089 0.01123 -1.60312 D23 0.52839 -0.00025 0.00000 0.01737 0.01778 0.54616 D24 2.55511 -0.00025 0.00000 0.01298 0.01334 2.56845 D25 0.95241 -0.00085 0.00000 -0.00465 -0.00517 0.94724 D26 -1.00388 -0.00042 0.00000 0.00448 0.00406 -0.99982 D27 3.04059 -0.00045 0.00000 0.00037 0.00070 3.04128 D28 1.08430 -0.00001 0.00000 0.00949 0.00992 1.09422 D29 -0.00772 -0.00007 0.00000 0.02433 0.02419 0.01647 D30 2.13606 0.00011 0.00000 0.02851 0.02847 2.16453 D31 -2.10972 0.00013 0.00000 0.02640 0.02639 -2.08333 D32 -2.14731 -0.00020 0.00000 0.01618 0.01603 -2.13128 D33 -0.00353 -0.00002 0.00000 0.02036 0.02031 0.01678 D34 2.03387 -0.00001 0.00000 0.01824 0.01823 2.05211 D35 2.09753 -0.00025 0.00000 0.01975 0.01966 2.11719 D36 -2.04188 -0.00007 0.00000 0.02393 0.02394 -2.01793 D37 -0.00448 -0.00005 0.00000 0.02182 0.02186 0.01739 D38 -0.66830 -0.00020 0.00000 0.01918 0.01912 -0.64918 D39 2.97276 0.00274 0.00000 0.02047 0.02060 2.99336 D40 1.15171 -0.00124 0.00000 0.02282 0.02303 1.17474 D41 1.55650 0.00057 0.00000 0.03327 0.03350 1.59000 D42 -2.81472 -0.00053 0.00000 0.01506 0.01490 -2.79983 D43 0.82633 0.00241 0.00000 0.01635 0.01638 0.84271 D44 -0.99472 -0.00157 0.00000 0.01870 0.01881 -0.97591 D45 -0.58993 0.00024 0.00000 0.02916 0.02928 -0.56065 D46 1.44487 -0.00059 0.00000 0.01680 0.01660 1.46147 D47 -1.19726 0.00234 0.00000 0.01809 0.01808 -1.17917 D48 -3.01831 -0.00164 0.00000 0.02044 0.02051 -2.99779 D49 -2.61352 0.00018 0.00000 0.03089 0.03099 -2.58253 D50 0.69553 0.00013 0.00000 -0.02625 -0.02626 0.66928 D51 -2.54317 0.00070 0.00000 -0.04623 -0.04614 -2.58931 D52 -2.95790 -0.00356 0.00000 -0.02968 -0.02979 -2.98769 D53 0.08658 -0.00299 0.00000 -0.04966 -0.04967 0.03691 D54 -1.09644 0.00055 0.00000 -0.03298 -0.03310 -1.12954 D55 1.94803 0.00112 0.00000 -0.05296 -0.05298 1.89505 D56 -1.11816 0.00018 0.00000 -0.04450 -0.04446 -1.16262 D57 1.92632 0.00075 0.00000 -0.06448 -0.06435 1.86197 D58 -1.10949 0.00010 0.00000 0.00191 0.00221 -1.10729 D59 -3.05839 0.00038 0.00000 0.00469 0.00483 -3.05356 D60 0.97290 0.00054 0.00000 0.01272 0.01239 0.98529 D61 -0.97600 0.00082 0.00000 0.01550 0.01501 -0.96098 D62 -1.97371 0.00019 0.00000 0.01409 0.01427 -1.95944 D63 -2.39509 -0.00148 0.00000 0.02457 0.02445 -2.37065 D64 0.01498 0.00075 0.00000 -0.01371 -0.01398 0.00101 D65 2.44608 -0.00274 0.00000 0.08650 0.08686 2.53294 D66 1.16190 0.00071 0.00000 0.01237 0.01253 1.17443 D67 0.74052 -0.00096 0.00000 0.02284 0.02271 0.76322 D68 -3.13259 0.00126 0.00000 -0.01544 -0.01571 3.13488 D69 -0.70149 -0.00223 0.00000 0.08477 0.08512 -0.61638 D70 -0.01431 -0.00123 0.00000 0.00646 0.00658 -0.00773 D71 3.13205 -0.00164 0.00000 0.00780 0.00793 3.13998 D72 0.01633 0.00003 0.00000 -0.00739 -0.00741 0.00893 D73 0.03926 -0.00072 0.00000 -0.01269 -0.01281 0.02645 D74 1.92057 -0.00128 0.00000 -0.02235 -0.02236 1.89822 D75 -1.88564 -0.00408 0.00000 -0.00277 -0.00266 -1.88831 D76 0.00897 0.00084 0.00000 -0.00947 -0.00930 -0.00033 D77 0.03189 0.00008 0.00000 -0.01477 -0.01470 0.01719 D78 1.91321 -0.00047 0.00000 -0.02442 -0.02425 1.88896 D79 -1.89301 -0.00327 0.00000 -0.00485 -0.00456 -1.89757 D80 -1.91389 0.00131 0.00000 0.03007 0.03028 -1.88361 D81 -1.89097 0.00055 0.00000 0.02477 0.02488 -1.86608 D82 -0.00965 0.00000 0.00000 0.01512 0.01533 0.00568 D83 2.46732 -0.00280 0.00000 0.03469 0.03503 2.50234 D84 1.96490 0.00417 0.00000 -0.06769 -0.06832 1.89658 D85 1.98783 0.00341 0.00000 -0.07299 -0.07372 1.91411 D86 -2.41404 0.00286 0.00000 -0.08264 -0.08327 -2.49731 D87 0.06293 0.00006 0.00000 -0.06307 -0.06357 -0.00065 D88 1.95413 -0.00011 0.00000 -0.00049 -0.00067 1.95346 D89 -1.17720 -0.00067 0.00000 -0.00299 -0.00309 -1.18029 D90 2.35761 0.00157 0.00000 0.00719 0.00711 2.36472 D91 -0.77373 0.00101 0.00000 0.00469 0.00470 -0.76903 D92 0.00144 -0.00074 0.00000 -0.01205 -0.01210 -0.01065 D93 -3.12989 -0.00131 0.00000 -0.01455 -0.01451 3.13878 D94 -2.50155 0.00260 0.00000 -0.03200 -0.03214 -2.53370 D95 0.65030 0.00204 0.00000 -0.03449 -0.03456 0.61574 D96 0.00802 0.00123 0.00000 0.00347 0.00337 0.01139 D97 3.14150 0.00167 0.00000 0.00541 0.00526 -3.13642 Item Value Threshold Converged? Maximum Force 0.020527 0.000450 NO RMS Force 0.002933 0.000300 NO Maximum Displacement 0.138398 0.001800 NO RMS Displacement 0.023578 0.001200 NO Predicted change in Energy= 5.062100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920050 0.697861 1.442402 2 6 0 1.302233 1.352471 0.235424 3 6 0 2.400349 0.750940 -0.576943 4 6 0 2.395797 -0.772461 -0.558001 5 6 0 1.280078 -1.346683 0.251290 6 6 0 0.908124 -0.670764 1.450904 7 1 0 0.540271 1.287860 2.289599 8 1 0 1.168762 2.444340 0.148594 9 1 0 2.334442 1.119734 -1.635026 10 1 0 2.345330 -1.168678 -1.606775 11 1 0 1.138817 -2.439661 0.184117 12 1 0 0.519381 -1.243921 2.305438 13 1 0 3.366610 -1.138643 -0.122004 14 1 0 3.380627 1.122175 -0.167121 15 6 0 -1.458620 1.140078 -0.200402 16 6 0 -0.269882 0.718784 -0.988055 17 6 0 -0.267550 -0.725833 -0.980463 18 6 0 -1.460354 -1.142082 -0.194547 19 1 0 0.039741 1.314268 -1.854187 20 1 0 0.044741 -1.324818 -1.844136 21 8 0 -2.142863 0.000335 0.263332 22 8 0 -1.942556 -2.217309 0.125969 23 8 0 -1.938118 2.217007 0.118580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425262 0.000000 3 C 2.504368 1.492528 0.000000 4 C 2.888128 2.518083 1.523525 0.000000 5 C 2.393434 2.699291 2.518134 1.493155 0.000000 6 C 1.368704 2.392947 2.891392 2.501842 1.426285 7 H 1.100034 2.191893 3.459081 3.974510 3.412159 8 H 2.187690 1.103419 2.216036 3.514641 3.794047 9 H 3.413070 2.149002 1.122449 2.178106 3.279189 10 H 3.848749 3.292103 2.179108 1.122257 2.149152 11 H 3.387504 3.795998 3.514344 2.215919 1.104115 12 H 2.162379 3.411607 3.978145 3.455792 2.192885 13 H 3.435952 3.255005 2.170519 1.125461 2.129846 14 H 2.970698 2.129507 1.125484 2.170789 3.268430 15 C 2.924454 2.803099 3.896775 4.317662 3.726724 16 C 2.706196 2.090456 2.701885 3.084575 2.864351 17 C 3.050831 2.874361 3.075935 2.697047 2.073120 18 C 3.425101 3.746940 4.316803 3.890838 2.783990 19 H 3.467333 2.441684 2.742473 3.403752 3.612773 20 H 3.957111 3.615762 3.385770 2.736184 2.432560 21 O 3.355322 3.701046 4.680838 4.676669 3.678468 22 O 4.292519 4.825346 5.307109 4.623495 3.340519 23 O 3.497061 3.355734 4.631998 5.308248 4.803570 6 7 8 9 10 6 C 0.000000 7 H 2.162160 0.000000 8 H 3.386417 2.513235 0.000000 9 H 3.842296 4.318565 2.508923 0.000000 10 H 3.415096 4.947176 4.185634 2.288612 0.000000 11 H 2.187913 4.322699 4.884223 4.172301 2.505667 12 H 1.099935 2.531917 4.321683 4.940503 4.318004 13 H 2.955860 4.437560 4.212070 2.907727 1.802349 14 H 3.456286 3.759062 2.596178 1.802569 2.896973 15 C 3.406969 3.196484 2.953986 4.055352 4.666719 16 C 3.044186 3.423918 2.517779 2.713271 3.284000 17 C 2.701257 3.924391 3.658929 3.256522 2.723145 18 C 2.922214 4.009751 4.460092 4.646641 4.059350 19 H 3.951970 4.173990 2.561813 2.313337 3.397347 20 H 3.468502 4.915222 4.409189 3.355933 2.318065 21 O 3.342039 3.600373 4.117425 4.990299 5.000776 22 O 3.503374 4.809567 5.604622 5.703479 4.742150 23 O 4.267951 3.423310 3.115331 4.746990 5.726049 11 12 13 14 15 11 H 0.000000 12 H 2.512667 0.000000 13 H 2.597965 3.743030 0.000000 14 H 4.223241 4.460795 2.261312 0.000000 15 C 4.439490 3.984367 5.336812 4.839394 0.000000 16 C 3.651603 3.914364 4.174226 3.763359 1.486937 17 C 2.504261 3.418307 3.756925 4.169635 2.347076 18 C 2.929640 3.190556 4.827511 5.344409 2.282168 19 H 4.410741 4.906818 4.481662 3.747614 2.238399 20 H 2.560018 4.177415 3.746360 4.464111 3.322299 21 O 4.090144 3.578535 5.639153 5.652677 1.407925 22 O 3.089932 3.429096 5.423307 6.290813 3.407750 23 O 5.581790 4.774900 6.281593 5.437769 1.221247 16 17 18 19 20 16 C 0.000000 17 C 1.444639 0.000000 18 C 2.347276 1.487854 0.000000 19 H 1.095742 2.240499 3.322401 0.000000 20 H 2.237895 1.096467 2.240502 2.639110 0.000000 21 O 2.364360 2.364560 1.407334 3.312713 3.314071 22 O 3.558023 2.500867 1.221213 4.508054 2.937211 23 O 2.500465 3.557949 3.407314 2.935758 4.508715 21 22 23 21 O 0.000000 22 O 2.230904 0.000000 23 O 2.230809 4.434324 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 0.876950 0.694904 1.451545 2 6 0 1.286951 1.349844 0.253912 3 6 0 2.401536 0.746866 -0.534606 4 6 0 2.393571 -0.776538 -0.517212 5 6 0 1.259145 -1.349274 0.266729 6 6 0 0.862148 -0.673702 1.458486 7 1 0 0.479736 1.284890 2.290718 8 1 0 1.157576 2.442054 0.165193 9 1 0 2.359710 1.116747 -1.593535 10 1 0 2.365472 -1.171707 -1.567219 11 1 0 1.117251 -2.441909 0.195421 12 1 0 0.453524 -1.246858 2.303694 13 1 0 3.353809 -1.145043 -0.060254 14 1 0 3.373262 1.115783 -0.102910 15 6 0 -1.464028 1.143330 -0.242907 16 6 0 -0.259035 0.720388 -1.004546 17 6 0 -0.259712 -0.724238 -0.998273 18 6 0 -1.470378 -1.138826 -0.239252 19 1 0 0.070789 1.316037 -1.863073 20 1 0 0.070377 -1.323061 -1.855415 21 8 0 -2.160574 0.004530 0.204542 22 8 0 -1.961646 -2.213382 0.069531 23 8 0 -1.948328 2.220921 0.066442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576417 0.8577711 0.6520162 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.4646996290 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=895364. SCF Done: E(RAM1) = -0.565228465601E-01 A.U. after 18 cycles Convg = 0.6705D-08 -V/T = 0.9988 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.44D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=2.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.91D-03 Max=6.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.60D-03 Max=2.51D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.76D-04 Max=4.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.46D-05 Max=6.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.64D-06 Max=9.27D-05 LinEq1: Iter= 7 NonCon= 71 RMS=1.60D-06 Max=1.70D-05 LinEq1: Iter= 8 NonCon= 45 RMS=3.13D-07 Max=3.42D-06 LinEq1: Iter= 9 NonCon= 8 RMS=6.61D-08 Max=8.87D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.32D-08 Max=1.75D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196592 0.002026890 0.000525637 2 6 -0.024198014 -0.009057533 -0.019022594 3 6 0.001518836 0.000344145 0.000793095 4 6 0.001520796 -0.000456727 0.000858152 5 6 -0.023719455 0.008621425 -0.019140489 6 6 0.001316617 -0.002061956 0.000611822 7 1 0.000052642 0.000101949 -0.000098742 8 1 0.000209034 -0.000906093 0.000626443 9 1 -0.000037555 0.000048304 0.000045325 10 1 -0.000048597 0.000125969 -0.000063781 11 1 0.000192494 0.001166959 0.000625335 12 1 0.000009052 -0.000105265 -0.000099380 13 1 -0.000015741 -0.000054737 -0.000087858 14 1 -0.000007333 0.000020692 -0.000099384 15 6 -0.000836100 -0.000058533 -0.000554500 16 6 0.022526609 0.009494124 0.017540913 17 6 0.022656921 -0.009292526 0.017484574 18 6 -0.000857706 0.000138010 -0.000629651 19 1 -0.000520643 -0.000486226 0.000306501 20 1 -0.000807908 0.000388862 0.000485070 21 8 0.000059364 0.000024338 0.000166054 22 8 -0.000085106 -0.000144421 -0.000113552 23 8 -0.000124800 0.000122350 -0.000158990 ------------------------------------------------------------------- Cartesian Forces: Max 0.024198014 RMS 0.007488124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014866766 RMS 0.002149158 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04083 0.00019 0.00120 0.00356 0.00683 Eigenvalues --- 0.00810 0.01012 0.01069 0.01325 0.01368 Eigenvalues --- 0.01421 0.01526 0.01993 0.02030 0.02098 Eigenvalues --- 0.02718 0.02915 0.03056 0.03269 0.03401 Eigenvalues --- 0.03521 0.03661 0.04655 0.05661 0.05824 Eigenvalues --- 0.06385 0.07007 0.07046 0.07410 0.07603 Eigenvalues --- 0.07938 0.09900 0.10928 0.11071 0.11561 Eigenvalues --- 0.13565 0.14122 0.16797 0.16824 0.23668 Eigenvalues --- 0.27578 0.27808 0.28822 0.29940 0.31121 Eigenvalues --- 0.31633 0.31801 0.32990 0.34590 0.35207 Eigenvalues --- 0.35466 0.35954 0.38992 0.39348 0.39959 Eigenvalues --- 0.40606 0.42696 0.47003 0.49792 0.57721 Eigenvalues --- 0.67061 1.17441 1.18331 Eigenvectors required to have negative eigenvalues: R16 R6 R20 R19 R17 1 -0.43930 -0.42949 -0.24662 -0.24153 -0.19237 R7 D86 D83 D94 D65 1 -0.18679 0.14640 -0.14629 0.13126 -0.12982 RFO step: Lambda0=1.254152413D-02 Lambda=-3.47665728D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.02756914 RMS(Int)= 0.00131434 Iteration 2 RMS(Cart)= 0.00111064 RMS(Int)= 0.00074695 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00074695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69336 -0.00058 0.00000 -0.04375 -0.04357 2.64979 R2 2.58647 0.00078 0.00000 0.03295 0.03349 2.61996 R3 2.07876 -0.00004 0.00000 0.00142 0.00142 2.08019 R4 2.82047 0.00029 0.00000 -0.00387 -0.00399 2.81648 R5 2.08516 0.00253 0.00000 -0.00040 0.00010 2.08526 R6 3.95039 -0.01487 0.00000 0.09729 0.09736 4.04775 R7 4.61411 -0.00752 0.00000 -0.04358 -0.04346 4.57065 R8 2.87905 -0.00056 0.00000 -0.00126 -0.00134 2.87771 R9 2.12112 -0.00002 0.00000 0.00009 0.00009 2.12121 R10 2.12686 -0.00004 0.00000 0.00128 0.00128 2.12814 R11 2.82165 0.00034 0.00000 -0.00631 -0.00624 2.81541 R12 2.12076 0.00002 0.00000 0.00031 0.00031 2.12107 R13 2.12681 -0.00003 0.00000 0.00163 0.00163 2.12845 R14 2.69529 -0.00059 0.00000 -0.04705 -0.04672 2.64857 R15 2.08647 0.00228 0.00000 -0.00260 -0.00209 2.08439 R16 3.91763 -0.01474 0.00000 0.15386 0.15352 4.07115 R17 4.59687 -0.00750 0.00000 -0.00864 -0.00845 4.58843 R18 2.07858 -0.00003 0.00000 0.00163 0.00163 2.08020 R19 4.75791 -0.00704 0.00000 0.05416 0.05356 4.81148 R20 4.73237 -0.00700 0.00000 0.09445 0.09383 4.82620 R21 2.80990 0.00033 0.00000 0.00144 0.00163 2.81153 R22 2.66059 0.00024 0.00000 0.00179 0.00103 2.66162 R23 2.30782 0.00012 0.00000 -0.00040 -0.00040 2.30742 R24 2.72997 0.00114 0.00000 -0.05090 -0.05048 2.67949 R25 2.07065 0.00315 0.00000 -0.00433 -0.00386 2.06679 R26 2.81164 0.00031 0.00000 -0.00238 -0.00205 2.80958 R27 2.07202 0.00302 0.00000 -0.00687 -0.00623 2.06579 R28 2.65947 0.00028 0.00000 0.00371 0.00304 2.66251 R29 2.30776 0.00013 0.00000 -0.00025 -0.00025 2.30751 A1 2.05654 -0.00036 0.00000 0.00706 0.00647 2.06300 A2 2.09260 0.00002 0.00000 0.00891 0.00885 2.10145 A3 2.12766 0.00037 0.00000 -0.02020 -0.02022 2.10744 A4 2.06361 0.00036 0.00000 0.02678 0.02534 2.08895 A5 2.08138 -0.00008 0.00000 0.01050 0.00975 2.09113 A6 1.72617 -0.00060 0.00000 -0.02851 -0.02746 1.69870 A7 2.18818 0.00086 0.00000 -0.02251 -0.02270 2.16548 A8 2.03194 -0.00150 0.00000 -0.00173 -0.00272 2.02923 A9 1.68362 0.00026 0.00000 -0.02542 -0.02520 1.65842 A10 1.47898 -0.00045 0.00000 -0.02451 -0.02394 1.45504 A11 1.45614 0.00153 0.00000 -0.02817 -0.02775 1.42839 A12 1.97581 -0.00022 0.00000 0.00565 0.00512 1.98093 A13 1.91501 -0.00002 0.00000 0.00414 0.00429 1.91930 A14 1.88566 0.00012 0.00000 -0.00721 -0.00707 1.87860 A15 1.91780 0.00027 0.00000 0.00155 0.00169 1.91949 A16 1.90487 -0.00009 0.00000 -0.00202 -0.00187 1.90300 A17 1.86086 -0.00006 0.00000 -0.00283 -0.00290 1.85796 A18 1.97524 -0.00025 0.00000 0.00591 0.00558 1.98082 A19 1.91935 0.00016 0.00000 0.00035 0.00042 1.91977 A20 1.90453 -0.00005 0.00000 -0.00157 -0.00148 1.90305 A21 1.91467 0.00011 0.00000 0.00563 0.00569 1.92036 A22 1.88542 0.00009 0.00000 -0.00827 -0.00815 1.87727 A23 1.86079 -0.00004 0.00000 -0.00278 -0.00282 1.85797 A24 2.05837 0.00037 0.00000 0.03198 0.03000 2.08837 A25 2.03009 -0.00150 0.00000 0.00345 0.00127 2.03137 A26 1.69171 0.00021 0.00000 -0.03679 -0.03646 1.65524 A27 1.47979 -0.00040 0.00000 -0.03223 -0.03134 1.44845 A28 2.07936 -0.00013 0.00000 0.01520 0.01352 2.09288 A29 1.73465 -0.00062 0.00000 -0.03891 -0.03767 1.69699 A30 2.19915 0.00081 0.00000 -0.03657 -0.03696 2.16219 A31 1.46210 0.00150 0.00000 -0.03173 -0.03113 1.43097 A32 2.05599 -0.00039 0.00000 0.00717 0.00670 2.06269 A33 2.12817 0.00037 0.00000 -0.02078 -0.02087 2.10730 A34 2.09284 0.00004 0.00000 0.00925 0.00906 2.10190 A35 1.91096 -0.00007 0.00000 -0.00663 -0.00610 1.90486 A36 2.34913 -0.00002 0.00000 0.00287 0.00259 2.35173 A37 2.02307 0.00009 0.00000 0.00381 0.00353 2.02660 A38 1.77758 -0.00090 0.00000 -0.03303 -0.03295 1.74463 A39 1.87427 0.00081 0.00000 0.00355 0.00317 1.87744 A40 1.59428 -0.00085 0.00000 -0.02496 -0.02490 1.56938 A41 2.32135 0.00189 0.00000 -0.00041 -0.00064 2.32071 A42 1.39279 0.00130 0.00000 -0.07148 -0.07032 1.32247 A43 1.85650 -0.00006 0.00000 0.00793 0.00772 1.86422 A44 2.08362 -0.00017 0.00000 0.02087 0.01681 2.10043 A45 2.14974 -0.00137 0.00000 0.03917 0.03737 2.18711 A46 1.87947 0.00085 0.00000 -0.00356 -0.00393 1.87555 A47 1.77303 -0.00089 0.00000 -0.03551 -0.03538 1.73764 A48 2.32912 0.00187 0.00000 -0.01169 -0.01184 2.31728 A49 1.58391 -0.00080 0.00000 -0.02489 -0.02476 1.55915 A50 1.40250 0.00124 0.00000 -0.07757 -0.07623 1.32627 A51 1.85588 -0.00012 0.00000 0.01010 0.00944 1.86533 A52 2.14432 -0.00121 0.00000 0.04727 0.04485 2.18917 A53 2.08470 -0.00029 0.00000 0.02324 0.01787 2.10257 A54 1.91086 -0.00003 0.00000 -0.00681 -0.00607 1.90479 A55 2.34831 -0.00006 0.00000 0.00444 0.00407 2.35237 A56 2.02399 0.00009 0.00000 0.00241 0.00203 2.02602 A57 1.89050 0.00026 0.00000 -0.00453 -0.00494 1.88556 D1 -0.66291 -0.00045 0.00000 0.06382 0.06416 -0.59874 D2 2.97423 0.00263 0.00000 -0.01283 -0.01310 2.96113 D3 1.12301 -0.00040 0.00000 0.02491 0.02483 1.14784 D4 1.16431 -0.00014 0.00000 0.03543 0.03478 1.19909 D5 2.59768 -0.00078 0.00000 0.10436 0.10492 2.70260 D6 -0.04837 0.00230 0.00000 0.02771 0.02766 -0.02071 D7 -1.89959 -0.00073 0.00000 0.06545 0.06560 -1.83400 D8 -1.85829 -0.00047 0.00000 0.07597 0.07554 -1.78275 D9 0.00082 -0.00003 0.00000 0.00215 0.00200 0.00282 D10 -3.02126 -0.00029 0.00000 0.04323 0.04272 -2.97854 D11 3.02089 0.00029 0.00000 -0.03710 -0.03680 2.98409 D12 -0.00119 0.00002 0.00000 0.00398 0.00392 0.00273 D13 0.62427 0.00052 0.00000 -0.05725 -0.05752 0.56675 D14 2.77356 0.00070 0.00000 -0.04814 -0.04840 2.72516 D15 -1.48734 0.00069 0.00000 -0.05330 -0.05349 -1.54083 D16 -2.99898 -0.00209 0.00000 0.02040 0.02024 -2.97874 D17 -0.84970 -0.00191 0.00000 0.02951 0.02936 -0.82033 D18 1.17259 -0.00192 0.00000 0.02435 0.02427 1.19686 D19 -1.18644 0.00098 0.00000 -0.01602 -0.01640 -1.20283 D20 0.96285 0.00116 0.00000 -0.00691 -0.00727 0.95558 D21 2.98514 0.00115 0.00000 -0.01206 -0.01237 2.97277 D22 -1.60312 -0.00033 0.00000 -0.02393 -0.02328 -1.62640 D23 0.54616 -0.00015 0.00000 -0.01482 -0.01415 0.53201 D24 2.56845 -0.00016 0.00000 -0.01997 -0.01925 2.54920 D25 0.94724 -0.00052 0.00000 -0.01206 -0.01198 0.93526 D26 -0.99982 -0.00036 0.00000 -0.00820 -0.00787 -1.00769 D27 3.04128 -0.00022 0.00000 0.00312 0.00296 3.04424 D28 1.09422 -0.00006 0.00000 0.00698 0.00707 1.10129 D29 0.01647 -0.00004 0.00000 -0.00881 -0.00876 0.00771 D30 2.16453 0.00004 0.00000 0.00299 0.00300 2.16753 D31 -2.08333 0.00005 0.00000 -0.00108 -0.00102 -2.08435 D32 -2.13128 -0.00006 0.00000 -0.01937 -0.01932 -2.15060 D33 0.01678 0.00002 0.00000 -0.00757 -0.00756 0.00923 D34 2.05211 0.00003 0.00000 -0.01164 -0.01158 2.04053 D35 2.11719 -0.00009 0.00000 -0.01568 -0.01571 2.10148 D36 -2.01793 -0.00001 0.00000 -0.00388 -0.00394 -2.02188 D37 0.01739 0.00000 0.00000 -0.00794 -0.00796 0.00943 D38 -0.64918 -0.00049 0.00000 0.07047 0.07103 -0.57816 D39 2.99336 0.00207 0.00000 -0.03527 -0.03516 2.95820 D40 1.17474 -0.00099 0.00000 0.01235 0.01267 1.18741 D41 1.59000 0.00032 0.00000 0.01784 0.01692 1.60692 D42 -2.79983 -0.00060 0.00000 0.06162 0.06217 -2.73766 D43 0.84271 0.00196 0.00000 -0.04412 -0.04401 0.79870 D44 -0.97591 -0.00110 0.00000 0.00350 0.00382 -0.97209 D45 -0.56065 0.00022 0.00000 0.00899 0.00807 -0.55258 D46 1.46147 -0.00066 0.00000 0.06650 0.06703 1.52850 D47 -1.17917 0.00191 0.00000 -0.03923 -0.03916 -1.21833 D48 -2.99779 -0.00116 0.00000 0.00839 0.00868 -2.98912 D49 -2.58253 0.00016 0.00000 0.01388 0.01293 -2.56960 D50 0.66928 0.00048 0.00000 -0.06988 -0.07043 0.59885 D51 -2.58931 0.00076 0.00000 -0.11224 -0.11315 -2.70246 D52 -2.98769 -0.00255 0.00000 0.03567 0.03620 -2.95149 D53 0.03691 -0.00227 0.00000 -0.00669 -0.00652 0.03038 D54 -1.12954 0.00049 0.00000 -0.01356 -0.01330 -1.14284 D55 1.89505 0.00077 0.00000 -0.05592 -0.05602 1.83903 D56 -1.16262 0.00013 0.00000 -0.02481 -0.02417 -1.18679 D57 1.86197 0.00041 0.00000 -0.06717 -0.06689 1.79509 D58 -1.10729 0.00010 0.00000 -0.00616 -0.00651 -1.11379 D59 -3.05356 0.00032 0.00000 -0.00105 -0.00098 -3.05454 D60 0.98529 0.00040 0.00000 0.00838 0.00837 0.99365 D61 -0.96098 0.00062 0.00000 0.01349 0.01389 -0.94709 D62 -1.95944 0.00008 0.00000 0.01028 0.01069 -1.94875 D63 -2.37065 -0.00107 0.00000 0.01252 0.01263 -2.35802 D64 0.00101 0.00060 0.00000 0.00360 0.00351 0.00452 D65 2.53294 -0.00210 0.00000 0.11076 0.11109 2.64403 D66 1.17443 0.00053 0.00000 0.01788 0.01816 1.19259 D67 0.76322 -0.00063 0.00000 0.02012 0.02010 0.78332 D68 3.13488 0.00104 0.00000 0.01120 0.01099 -3.13732 D69 -0.61638 -0.00166 0.00000 0.11835 0.11857 -0.49781 D70 -0.00773 -0.00097 0.00000 0.00028 0.00050 -0.00722 D71 3.13998 -0.00132 0.00000 -0.00574 -0.00541 3.13457 D72 0.00893 0.00000 0.00000 -0.00092 -0.00090 0.00803 D73 0.02645 -0.00049 0.00000 -0.00460 -0.00460 0.02185 D74 1.89822 -0.00070 0.00000 -0.03809 -0.03836 1.85986 D75 -1.88831 -0.00304 0.00000 0.08210 0.08317 -1.80513 D76 -0.00033 0.00052 0.00000 0.00232 0.00234 0.00201 D77 0.01719 0.00002 0.00000 -0.00135 -0.00136 0.01583 D78 1.88896 -0.00019 0.00000 -0.03485 -0.03512 1.85384 D79 -1.89757 -0.00252 0.00000 0.08534 0.08641 -1.81116 D80 -1.88361 0.00070 0.00000 0.03143 0.03164 -1.85197 D81 -1.86608 0.00020 0.00000 0.02775 0.02794 -1.83814 D82 0.00568 -0.00001 0.00000 -0.00574 -0.00582 -0.00014 D83 2.50234 -0.00234 0.00000 0.11445 0.11571 2.61806 D84 1.89658 0.00297 0.00000 -0.07219 -0.07298 1.82360 D85 1.91411 0.00248 0.00000 -0.07586 -0.07668 1.83742 D86 -2.49731 0.00227 0.00000 -0.10936 -0.11044 -2.60775 D87 -0.00065 -0.00006 0.00000 0.01083 0.01109 0.01044 D88 1.95346 -0.00006 0.00000 -0.00855 -0.00896 1.94450 D89 -1.18029 -0.00048 0.00000 -0.01596 -0.01632 -1.19662 D90 2.36472 0.00107 0.00000 -0.01417 -0.01419 2.35053 D91 -0.76903 0.00064 0.00000 -0.02158 -0.02156 -0.79059 D92 -0.01065 -0.00059 0.00000 0.00618 0.00636 -0.00429 D93 3.13878 -0.00101 0.00000 -0.00124 -0.00101 3.13777 D94 -2.53370 0.00206 0.00000 -0.11993 -0.12004 -2.65374 D95 0.61574 0.00164 0.00000 -0.12734 -0.12741 0.48833 D96 0.01139 0.00097 0.00000 -0.00407 -0.00425 0.00714 D97 -3.13642 0.00130 0.00000 0.00183 0.00159 -3.13483 Item Value Threshold Converged? Maximum Force 0.014867 0.000450 NO RMS Force 0.002149 0.000300 NO Maximum Displacement 0.170078 0.001800 NO RMS Displacement 0.027342 0.001200 NO Predicted change in Energy= 5.440644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904713 0.703494 1.423977 2 6 0 1.322357 1.354085 0.254154 3 6 0 2.396387 0.749172 -0.583632 4 6 0 2.396704 -0.773519 -0.563984 5 6 0 1.316797 -1.356799 0.280553 6 6 0 0.900254 -0.682864 1.436703 7 1 0 0.450269 1.275323 2.247521 8 1 0 1.176926 2.442983 0.150226 9 1 0 2.312570 1.119081 -1.640108 10 1 0 2.322764 -1.170868 -1.611113 11 1 0 1.157376 -2.444491 0.190325 12 1 0 0.439889 -1.236425 2.269402 13 1 0 3.381443 -1.135440 -0.154215 14 1 0 3.384624 1.121728 -0.192691 15 6 0 -1.446518 1.142618 -0.184686 16 6 0 -0.284638 0.708281 -1.006229 17 6 0 -0.287547 -0.709640 -1.003398 18 6 0 -1.449886 -1.137207 -0.180822 19 1 0 0.081569 1.338093 -1.821953 20 1 0 0.083820 -1.345742 -1.811162 21 8 0 -2.120499 0.004806 0.300005 22 8 0 -1.920548 -2.214673 0.148699 23 8 0 -1.913416 2.223008 0.140415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402206 0.000000 3 C 2.501533 1.490417 0.000000 4 C 2.891296 2.519974 1.522818 0.000000 5 C 2.392078 2.711018 2.519414 1.489852 0.000000 6 C 1.386424 2.392855 2.893250 2.500066 1.401563 7 H 1.100787 2.177213 3.475577 3.986342 3.398220 8 H 2.173100 1.103472 2.212380 3.513380 3.804588 9 H 3.397557 2.150343 1.122497 2.178774 3.287930 10 H 3.838733 3.294756 2.178920 1.122422 2.150568 11 H 3.390508 3.802692 3.511928 2.212931 1.103009 12 H 2.166584 3.398634 3.988769 3.474404 2.176919 13 H 3.465048 3.256429 2.169446 1.126326 2.121507 14 H 2.989731 2.122876 1.126164 2.169287 3.262356 15 C 2.882519 2.811400 3.883539 4.311126 3.754922 16 C 2.705639 2.141976 2.714435 3.095304 2.912895 17 C 3.051324 2.903822 3.083478 2.720729 2.154359 18 C 3.392300 3.752475 4.302847 3.882697 2.813471 19 H 3.408276 2.418683 2.690474 3.376573 3.634386 20 H 3.916549 3.617813 3.353127 2.689298 2.428091 21 O 3.302028 3.698096 4.662312 4.664482 3.697208 22 O 4.257245 4.823234 5.287401 4.606898 3.351677 23 O 3.449392 3.352341 4.612031 5.296459 4.823788 6 7 8 9 10 6 C 0.000000 7 H 2.166658 0.000000 8 H 3.391533 2.508009 0.000000 9 H 3.835155 4.313495 2.499539 0.000000 10 H 3.398656 4.937523 4.180332 2.290155 0.000000 11 H 2.173223 4.309184 4.887677 4.169413 2.495080 12 H 1.100796 2.511864 4.309544 4.933519 4.313689 13 H 2.981970 4.491313 4.213987 2.904003 1.801279 14 H 3.476143 3.819511 2.595618 1.801201 2.897492 15 C 3.386536 3.087239 2.947130 4.031073 4.646977 16 C 3.050767 3.383565 2.546124 2.704820 3.270418 17 C 2.713979 3.879809 3.662589 3.241948 2.719517 18 C 2.888940 3.915066 4.452807 4.623464 4.034818 19 H 3.920887 4.086624 2.511987 2.249089 3.370801 20 H 3.413883 4.845325 4.404130 3.327452 2.254656 21 O 3.299988 3.466393 4.103676 4.965657 4.977667 22 O 3.458659 4.712314 5.593578 5.677414 4.710856 23 O 4.247493 3.305300 3.098177 4.716765 5.703636 11 12 13 14 15 11 H 0.000000 12 H 2.509337 0.000000 13 H 2.603613 3.812724 0.000000 14 H 4.221996 4.504914 2.257498 0.000000 15 C 4.448398 3.903962 5.338510 4.831194 0.000000 16 C 3.667577 3.877703 4.191109 3.781041 1.487799 17 C 2.553916 3.393801 3.789974 4.182821 2.333316 18 C 2.940163 3.095916 4.831403 5.336236 2.279831 19 H 4.417529 4.847239 4.448470 3.689374 2.248089 20 H 2.523038 4.097528 3.696488 4.427546 3.343545 21 O 4.093354 3.460457 5.637184 5.638851 1.408471 22 O 3.086773 3.320545 5.419190 6.276382 3.406942 23 O 5.587289 4.694497 6.277062 5.421531 1.221035 16 17 18 19 20 16 C 0.000000 17 C 1.417927 0.000000 18 C 2.333436 1.486767 0.000000 19 H 1.093698 2.235954 3.341523 0.000000 20 H 2.236670 1.093171 2.248054 2.683858 0.000000 21 O 2.360405 2.359874 1.408940 3.336085 3.337668 22 O 3.543123 2.501829 1.221082 4.529248 2.934891 23 O 2.502420 3.542905 3.407213 2.934948 4.531399 21 22 23 21 O 0.000000 22 O 2.233598 0.000000 23 O 2.233556 4.437695 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 -0.836580 -0.701509 1.437781 2 6 0 -1.289804 -1.357608 0.284393 3 6 0 -2.393056 -0.759584 -0.519686 4 6 0 -2.398649 0.763153 -0.504975 5 6 0 -1.293921 1.353350 0.301809 6 6 0 -0.837096 0.684891 1.445860 7 1 0 -0.353171 -1.268840 2.247832 8 1 0 -1.143625 -2.446293 0.179283 9 1 0 -2.342470 -1.132728 -1.577139 10 1 0 -2.360611 1.157250 -1.555247 11 1 0 -1.141772 2.441327 0.202878 12 1 0 -0.351844 1.242988 2.261220 13 1 0 -3.370830 1.122727 -0.064317 14 1 0 -3.366495 -1.134553 -0.095351 15 6 0 1.462359 -1.137157 -0.245670 16 6 0 0.272500 -0.709984 -1.030084 17 6 0 0.269987 0.707940 -1.031945 18 6 0 1.456988 1.142664 -0.249308 19 1 0 -0.117792 -1.343918 -1.831317 20 1 0 -0.130122 1.339911 -1.829157 21 8 0 2.147434 0.004819 0.212974 22 8 0 1.934005 2.223005 0.061111 23 8 0 1.943857 -2.214675 0.067449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561183 0.8633053 0.6548447 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.9415728956 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=895364. SCF Done: E(RAM1) = -0.515689665966E-01 A.U. after 18 cycles Convg = 0.7518D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.62D-03 Max=8.16D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.89D-03 Max=3.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.73D-04 Max=5.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.22D-05 Max=5.72D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.15D-05 Max=1.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.47D-06 Max=2.52D-05 LinEq1: Iter= 8 NonCon= 54 RMS=4.09D-07 Max=2.82D-06 LinEq1: Iter= 9 NonCon= 15 RMS=7.21D-08 Max=7.79D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.00D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.50D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001003514 0.005065134 -0.001065129 2 6 -0.006480038 -0.002044968 -0.003868992 3 6 0.000911447 0.000263507 0.000425801 4 6 0.000961871 -0.000248137 0.000350173 5 6 -0.006850618 0.002254080 -0.004290187 6 6 0.000763697 -0.005031613 -0.000989020 7 1 0.000082879 0.000085268 -0.000052708 8 1 0.000115298 -0.000772705 0.000364092 9 1 0.000025432 -0.000036422 0.000000285 10 1 -0.000040905 0.000052274 -0.000008495 11 1 0.000214077 0.000565336 0.000403375 12 1 0.000100803 -0.000084569 -0.000041740 13 1 -0.000043442 -0.000023386 -0.000092311 14 1 -0.000058735 0.000027465 -0.000029867 15 6 -0.000806759 0.000629861 0.000475971 16 6 0.005231010 0.000519794 0.003554747 17 6 0.005468419 -0.000517198 0.004064014 18 6 -0.000851420 -0.000672852 0.000510968 19 1 0.000156168 -0.000022333 0.000433142 20 1 0.000256561 -0.000019237 0.000406913 21 8 -0.000136393 0.000000637 0.000098083 22 8 -0.000014544 0.000188843 -0.000319081 23 8 -0.000008320 -0.000178779 -0.000330035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006850618 RMS 0.002015076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003679558 RMS 0.000614117 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.05006 0.00095 0.00264 0.00623 0.00682 Eigenvalues --- 0.00786 0.00994 0.00998 0.01236 0.01266 Eigenvalues --- 0.01375 0.01385 0.01897 0.01987 0.02051 Eigenvalues --- 0.02674 0.02741 0.02963 0.03183 0.03376 Eigenvalues --- 0.03412 0.03414 0.04541 0.05692 0.05744 Eigenvalues --- 0.06458 0.07026 0.07141 0.07468 0.07676 Eigenvalues --- 0.08103 0.10012 0.10977 0.11078 0.11456 Eigenvalues --- 0.13660 0.13936 0.16729 0.16746 0.24259 Eigenvalues --- 0.27954 0.28458 0.29488 0.30482 0.31336 Eigenvalues --- 0.31551 0.31739 0.33127 0.34559 0.35238 Eigenvalues --- 0.35754 0.35984 0.38866 0.38930 0.40268 Eigenvalues --- 0.40303 0.43825 0.49505 0.51537 0.58563 Eigenvalues --- 0.66926 1.17318 1.18206 Eigenvectors required to have negative eigenvalues: R6 R16 R19 R20 R7 1 0.43559 0.42841 0.24810 0.24351 0.17716 R17 D86 D83 D84 D65 1 0.17453 -0.14865 0.14696 -0.12986 0.12891 RFO step: Lambda0=5.125195152D-04 Lambda=-3.84595745D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00938937 RMS(Int)= 0.00013761 Iteration 2 RMS(Cart)= 0.00011229 RMS(Int)= 0.00007265 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64979 -0.00191 0.00000 -0.01741 -0.01740 2.63239 R2 2.61996 0.00368 0.00000 0.01965 0.01968 2.63964 R3 2.08019 -0.00003 0.00000 -0.00024 -0.00024 2.07995 R4 2.81648 0.00037 0.00000 0.00012 0.00014 2.81662 R5 2.08526 -0.00009 0.00000 -0.00214 -0.00212 2.08314 R6 4.04775 -0.00314 0.00000 0.03957 0.03956 4.08731 R7 4.57065 -0.00197 0.00000 -0.03218 -0.03225 4.53840 R8 2.87771 0.00014 0.00000 0.00031 0.00030 2.87801 R9 2.12121 -0.00001 0.00000 -0.00011 -0.00011 2.12110 R10 2.12814 -0.00005 0.00000 -0.00008 -0.00008 2.12806 R11 2.81541 0.00046 0.00000 0.00135 0.00133 2.81674 R12 2.12107 -0.00001 0.00000 -0.00003 -0.00003 2.12104 R13 2.12845 -0.00006 0.00000 -0.00038 -0.00038 2.12806 R14 2.64857 -0.00182 0.00000 -0.01588 -0.01588 2.63269 R15 2.08439 0.00008 0.00000 -0.00118 -0.00116 2.08323 R16 4.07115 -0.00332 0.00000 0.01161 0.01166 4.08281 R17 4.58843 -0.00209 0.00000 -0.05228 -0.05236 4.53606 R18 2.08020 -0.00003 0.00000 -0.00027 -0.00027 2.07993 R19 4.81148 -0.00153 0.00000 0.02796 0.02794 4.83942 R20 4.82620 -0.00156 0.00000 0.00923 0.00923 4.83544 R21 2.81153 0.00087 0.00000 0.00241 0.00244 2.81397 R22 2.66162 0.00023 0.00000 0.00103 0.00098 2.66261 R23 2.30742 -0.00024 0.00000 -0.00085 -0.00085 2.30658 R24 2.67949 -0.00051 0.00000 -0.01785 -0.01779 2.66170 R25 2.06679 0.00068 0.00000 -0.00166 -0.00152 2.06527 R26 2.80958 0.00093 0.00000 0.00467 0.00468 2.81427 R27 2.06579 0.00078 0.00000 -0.00053 -0.00043 2.06536 R28 2.66251 0.00022 0.00000 -0.00001 -0.00007 2.66244 R29 2.30751 -0.00025 0.00000 -0.00094 -0.00094 2.30657 A1 2.06300 -0.00030 0.00000 0.00035 0.00034 2.06334 A2 2.10145 0.00004 0.00000 0.00553 0.00551 2.10696 A3 2.10744 0.00026 0.00000 -0.00720 -0.00721 2.10023 A4 2.08895 0.00013 0.00000 0.00446 0.00440 2.09336 A5 2.09113 -0.00025 0.00000 0.00296 0.00290 2.09403 A6 1.69870 -0.00019 0.00000 -0.00987 -0.00974 1.68897 A7 2.16548 0.00018 0.00000 -0.00636 -0.00651 2.15897 A8 2.02923 -0.00017 0.00000 -0.00001 -0.00009 2.02914 A9 1.65842 0.00012 0.00000 -0.00444 -0.00451 1.65391 A10 1.45504 -0.00002 0.00000 -0.00700 -0.00690 1.44814 A11 1.42839 0.00046 0.00000 -0.00485 -0.00479 1.42360 A12 1.98093 0.00003 0.00000 0.00099 0.00099 1.98192 A13 1.91930 0.00002 0.00000 0.00196 0.00195 1.92126 A14 1.87860 -0.00003 0.00000 -0.00301 -0.00301 1.87558 A15 1.91949 -0.00014 0.00000 -0.00054 -0.00055 1.91894 A16 1.90300 0.00013 0.00000 0.00077 0.00077 1.90377 A17 1.85796 0.00000 0.00000 -0.00030 -0.00030 1.85766 A18 1.98082 0.00000 0.00000 0.00100 0.00098 1.98180 A19 1.91977 -0.00010 0.00000 -0.00075 -0.00074 1.91902 A20 1.90305 0.00009 0.00000 0.00065 0.00066 1.90372 A21 1.92036 0.00000 0.00000 0.00105 0.00106 1.92142 A22 1.87727 0.00002 0.00000 -0.00187 -0.00186 1.87540 A23 1.85797 -0.00001 0.00000 -0.00018 -0.00018 1.85779 A24 2.08837 0.00010 0.00000 0.00416 0.00412 2.09249 A25 2.03137 -0.00016 0.00000 -0.00219 -0.00219 2.02918 A26 1.65524 0.00014 0.00000 0.00018 0.00009 1.65534 A27 1.44845 -0.00003 0.00000 -0.00012 -0.00003 1.44842 A28 2.09288 -0.00023 0.00000 0.00096 0.00097 2.09385 A29 1.69699 -0.00019 0.00000 -0.00702 -0.00690 1.69009 A30 2.16219 0.00022 0.00000 -0.00158 -0.00168 2.16051 A31 1.43097 0.00048 0.00000 -0.00661 -0.00661 1.42436 A32 2.06269 -0.00029 0.00000 0.00054 0.00052 2.06321 A33 2.10730 0.00026 0.00000 -0.00700 -0.00700 2.10030 A34 2.10190 0.00003 0.00000 0.00513 0.00511 2.10701 A35 1.90486 -0.00004 0.00000 -0.00218 -0.00212 1.90274 A36 2.35173 -0.00007 0.00000 0.00048 0.00043 2.35215 A37 2.02660 0.00011 0.00000 0.00170 0.00165 2.02825 A38 1.74463 -0.00013 0.00000 0.00023 0.00020 1.74483 A39 1.87744 0.00037 0.00000 -0.00037 -0.00040 1.87704 A40 1.56938 -0.00014 0.00000 -0.00121 -0.00119 1.56819 A41 2.32071 0.00045 0.00000 -0.00338 -0.00338 2.31733 A42 1.32247 0.00018 0.00000 -0.03167 -0.03156 1.29091 A43 1.86422 0.00006 0.00000 0.00339 0.00332 1.86754 A44 2.10043 -0.00011 0.00000 0.00305 0.00249 2.10292 A45 2.18711 -0.00025 0.00000 0.01482 0.01453 2.20164 A46 1.87555 0.00041 0.00000 0.00261 0.00257 1.87812 A47 1.73764 -0.00013 0.00000 0.00603 0.00599 1.74364 A48 2.31728 0.00053 0.00000 0.00157 0.00152 2.31880 A49 1.55915 -0.00015 0.00000 0.00693 0.00690 1.56605 A50 1.32627 0.00017 0.00000 -0.03396 -0.03388 1.29240 A51 1.86533 0.00006 0.00000 0.00208 0.00207 1.86739 A52 2.18917 -0.00031 0.00000 0.01217 0.01200 2.20117 A53 2.10257 -0.00007 0.00000 0.00080 0.00051 2.10308 A54 1.90479 -0.00007 0.00000 -0.00208 -0.00205 1.90274 A55 2.35237 -0.00004 0.00000 -0.00032 -0.00036 2.35201 A56 2.02602 0.00011 0.00000 0.00241 0.00238 2.02839 A57 1.88556 -0.00001 0.00000 -0.00122 -0.00124 1.88431 D1 -0.59874 -0.00031 0.00000 0.01116 0.01116 -0.58758 D2 2.96113 0.00048 0.00000 -0.00878 -0.00883 2.95230 D3 1.14784 -0.00026 0.00000 0.00105 0.00098 1.14883 D4 1.19909 -0.00009 0.00000 0.00021 0.00021 1.19930 D5 2.70260 -0.00030 0.00000 0.02112 0.02115 2.72376 D6 -0.02071 0.00049 0.00000 0.00117 0.00116 -0.01955 D7 -1.83400 -0.00024 0.00000 0.01100 0.01097 -1.82302 D8 -1.78275 -0.00008 0.00000 0.01016 0.01020 -1.77255 D9 0.00282 0.00001 0.00000 -0.00255 -0.00255 0.00027 D10 -2.97854 0.00000 0.00000 0.00634 0.00631 -2.97223 D11 2.98409 -0.00002 0.00000 -0.01133 -0.01129 2.97280 D12 0.00273 -0.00003 0.00000 -0.00243 -0.00243 0.00030 D13 0.56675 0.00039 0.00000 -0.00673 -0.00675 0.56000 D14 2.72516 0.00025 0.00000 -0.00522 -0.00525 2.71992 D15 -1.54083 0.00023 0.00000 -0.00622 -0.00625 -1.54708 D16 -2.97874 -0.00039 0.00000 0.01317 0.01317 -2.96557 D17 -0.82033 -0.00054 0.00000 0.01468 0.01468 -0.80566 D18 1.19686 -0.00055 0.00000 0.01368 0.01367 1.21053 D19 -1.20283 0.00052 0.00000 0.00655 0.00647 -1.19636 D20 0.95558 0.00037 0.00000 0.00806 0.00798 0.96355 D21 2.97277 0.00036 0.00000 0.00706 0.00697 2.97974 D22 -1.62640 0.00015 0.00000 0.00393 0.00406 -1.62234 D23 0.53201 0.00001 0.00000 0.00544 0.00556 0.53757 D24 2.54920 0.00000 0.00000 0.00444 0.00456 2.55376 D25 0.93526 -0.00015 0.00000 0.00641 0.00636 0.94162 D26 -1.00769 -0.00028 0.00000 0.00273 0.00277 -1.00493 D27 3.04424 -0.00003 0.00000 0.00831 0.00829 3.05253 D28 1.10129 -0.00015 0.00000 0.00463 0.00469 1.10599 D29 0.00771 0.00001 0.00000 -0.00433 -0.00433 0.00337 D30 2.16753 -0.00007 0.00000 -0.00279 -0.00280 2.16473 D31 -2.08435 -0.00008 0.00000 -0.00306 -0.00306 -2.08741 D32 -2.15060 0.00006 0.00000 -0.00720 -0.00720 -2.15780 D33 0.00923 -0.00001 0.00000 -0.00566 -0.00567 0.00356 D34 2.04053 -0.00002 0.00000 -0.00593 -0.00593 2.03460 D35 2.10148 0.00007 0.00000 -0.00698 -0.00697 2.09451 D36 -2.02188 0.00000 0.00000 -0.00544 -0.00544 -2.02732 D37 0.00943 -0.00001 0.00000 -0.00571 -0.00570 0.00372 D38 -0.57816 -0.00037 0.00000 0.01299 0.01298 -0.56518 D39 2.95820 0.00047 0.00000 0.00500 0.00499 2.96318 D40 1.18741 -0.00049 0.00000 0.00572 0.00578 1.19319 D41 1.60692 -0.00010 0.00000 0.01210 0.01203 1.61895 D42 -2.73766 -0.00024 0.00000 0.01243 0.01243 -2.72523 D43 0.79870 0.00059 0.00000 0.00444 0.00444 0.80313 D44 -0.97209 -0.00036 0.00000 0.00517 0.00523 -0.96686 D45 -0.55258 0.00003 0.00000 0.01154 0.01148 -0.54110 D46 1.52850 -0.00024 0.00000 0.01313 0.01313 1.54163 D47 -1.21833 0.00059 0.00000 0.00515 0.00514 -1.21319 D48 -2.98912 -0.00036 0.00000 0.00587 0.00593 -2.98319 D49 -2.56960 0.00003 0.00000 0.01224 0.01217 -2.55743 D50 0.59885 0.00027 0.00000 -0.00998 -0.00998 0.58887 D51 -2.70246 0.00030 0.00000 -0.02000 -0.02002 -2.72248 D52 -2.95149 -0.00057 0.00000 -0.00238 -0.00237 -2.95386 D53 0.03038 -0.00054 0.00000 -0.01240 -0.01241 0.01797 D54 -1.14284 0.00020 0.00000 -0.00692 -0.00686 -1.14970 D55 1.83903 0.00023 0.00000 -0.01694 -0.01690 1.82213 D56 -1.18679 0.00007 0.00000 -0.01204 -0.01206 -1.19884 D57 1.79509 0.00010 0.00000 -0.02206 -0.02210 1.77299 D58 -1.11379 0.00018 0.00000 0.00558 0.00557 -1.10823 D59 -3.05454 0.00004 0.00000 0.00008 0.00008 -3.05446 D60 0.99365 0.00027 0.00000 0.00865 0.00861 1.00226 D61 -0.94709 0.00013 0.00000 0.00316 0.00312 -0.94397 D62 -1.94875 -0.00021 0.00000 -0.00034 -0.00029 -1.94904 D63 -2.35802 -0.00029 0.00000 0.00356 0.00357 -2.35445 D64 0.00452 0.00015 0.00000 0.00039 0.00038 0.00491 D65 2.64403 -0.00044 0.00000 0.04195 0.04186 2.68589 D66 1.19259 0.00001 0.00000 0.00964 0.00969 1.20229 D67 0.78332 -0.00007 0.00000 0.01354 0.01355 0.79687 D68 -3.13732 0.00038 0.00000 0.01037 0.01037 -3.12695 D69 -0.49781 -0.00022 0.00000 0.05193 0.05184 -0.44597 D70 -0.00722 -0.00027 0.00000 -0.00141 -0.00141 -0.00863 D71 3.13457 -0.00044 0.00000 -0.00930 -0.00931 3.12526 D72 0.00803 0.00000 0.00000 -0.00645 -0.00646 0.00157 D73 0.02185 -0.00010 0.00000 -0.01103 -0.01105 0.01081 D74 1.85986 0.00004 0.00000 0.00225 0.00221 1.86207 D75 -1.80513 -0.00055 0.00000 0.03047 0.03053 -1.77460 D76 0.00201 0.00009 0.00000 -0.00817 -0.00816 -0.00616 D77 0.01583 -0.00001 0.00000 -0.01275 -0.01275 0.00308 D78 1.85384 0.00013 0.00000 0.00053 0.00051 1.85434 D79 -1.81116 -0.00046 0.00000 0.02875 0.02883 -1.78232 D80 -1.85197 -0.00003 0.00000 -0.00798 -0.00792 -1.85989 D81 -1.83814 -0.00012 0.00000 -0.01256 -0.01251 -1.85065 D82 -0.00014 0.00002 0.00000 0.00073 0.00075 0.00061 D83 2.61806 -0.00058 0.00000 0.02895 0.02907 2.64713 D84 1.82360 0.00054 0.00000 -0.04758 -0.04769 1.77591 D85 1.83742 0.00045 0.00000 -0.05216 -0.05228 1.78515 D86 -2.60775 0.00059 0.00000 -0.03887 -0.03902 -2.64678 D87 0.01044 -0.00001 0.00000 -0.01066 -0.01070 -0.00026 D88 1.94450 0.00023 0.00000 0.00421 0.00416 1.94867 D89 -1.19662 0.00000 0.00000 -0.00602 -0.00606 -1.20268 D90 2.35053 0.00034 0.00000 0.00355 0.00352 2.35405 D91 -0.79059 0.00011 0.00000 -0.00668 -0.00670 -0.79729 D92 -0.00429 -0.00018 0.00000 -0.00163 -0.00165 -0.00594 D93 3.13777 -0.00041 0.00000 -0.01186 -0.01187 3.12590 D94 -2.65374 0.00047 0.00000 -0.03224 -0.03217 -2.68591 D95 0.48833 0.00023 0.00000 -0.04247 -0.04239 0.44593 D96 0.00714 0.00028 0.00000 0.00187 0.00188 0.00901 D97 -3.13483 0.00046 0.00000 0.00995 0.00997 -3.12486 Item Value Threshold Converged? Maximum Force 0.003680 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.052475 0.001800 NO RMS Displacement 0.009399 0.001200 NO Predicted change in Energy= 6.196590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909649 0.708026 1.419265 2 6 0 1.331990 1.357123 0.261355 3 6 0 2.400882 0.751982 -0.582938 4 6 0 2.397386 -0.770938 -0.570308 5 6 0 1.322794 -1.356957 0.280332 6 6 0 0.904713 -0.688767 1.429083 7 1 0 0.440980 1.271354 2.240525 8 1 0 1.181340 2.443731 0.152868 9 1 0 2.317015 1.126369 -1.637769 10 1 0 2.315511 -1.162461 -1.619023 11 1 0 1.165778 -2.444178 0.187746 12 1 0 0.431897 -1.237233 2.257976 13 1 0 3.383560 -1.137909 -0.169128 14 1 0 3.390200 1.121052 -0.191549 15 6 0 -1.454288 1.142434 -0.187557 16 6 0 -0.292222 0.699409 -1.006532 17 6 0 -0.294743 -0.709068 -0.997048 18 6 0 -1.459042 -1.136704 -0.172799 19 1 0 0.101758 1.337989 -1.801149 20 1 0 0.096879 -1.359311 -1.783393 21 8 0 -2.129188 0.007346 0.303705 22 8 0 -1.933392 -2.213632 0.151300 23 8 0 -1.924046 2.225346 0.123027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393001 0.000000 3 C 2.496903 1.490489 0.000000 4 C 2.891211 2.520988 1.522977 0.000000 5 C 2.394162 2.714162 2.520940 1.490556 0.000000 6 C 1.396836 2.394122 2.891800 2.496476 1.393162 7 H 1.100662 2.172180 3.476047 3.987389 3.395287 8 H 2.165698 1.102352 2.211494 3.512243 3.805455 9 H 3.391334 2.151789 1.122438 2.178464 3.291580 10 H 3.834887 3.294152 2.178498 1.122407 2.151945 11 H 3.393911 3.805646 3.512105 2.211614 1.102395 12 H 2.171570 3.395194 3.988066 3.475596 2.172350 13 H 3.471413 3.258749 2.169928 1.126123 2.120556 14 H 2.986376 2.120632 1.126120 2.169969 3.261499 15 C 2.891156 2.830363 3.895011 4.317741 3.765376 16 C 2.707224 2.162913 2.726721 3.096160 2.914265 17 C 3.049145 2.915302 3.093954 2.726444 2.160529 18 C 3.398292 3.767960 4.316754 3.894077 2.827092 19 H 3.379438 2.401616 2.667098 3.351485 3.617489 20 H 3.897627 3.617390 3.347698 2.666475 2.400382 21 O 3.312092 3.715298 4.675698 4.675415 3.711879 22 O 4.269274 4.839951 5.302820 4.621442 3.369463 23 O 3.465879 3.372642 4.623223 5.304075 4.837314 6 7 8 9 10 6 C 0.000000 7 H 2.171534 0.000000 8 H 3.393787 2.506175 0.000000 9 H 3.833392 4.310649 2.496313 0.000000 10 H 3.392004 4.932893 4.174992 2.288907 0.000000 11 H 2.165766 4.306323 4.888058 4.172129 2.495816 12 H 1.100651 2.508664 4.306116 4.931238 4.310999 13 H 2.983403 4.502195 4.216824 2.901962 1.800980 14 H 3.475563 3.825633 2.597530 1.800918 2.899495 15 C 3.395837 3.082896 2.959019 4.040556 4.644676 16 C 3.048264 3.377586 2.560908 2.718248 3.262204 17 C 2.706515 3.865908 3.666234 3.255861 2.721368 18 C 2.890331 3.902943 4.460626 4.639638 4.042212 19 H 3.897034 4.056432 2.491253 2.231331 3.344565 20 H 3.379679 4.819826 4.403213 3.335987 2.233404 21 O 3.309925 3.457564 4.113188 4.978981 4.982035 22 O 3.465946 4.706128 5.602909 5.694061 4.721459 23 O 4.266112 3.314702 3.113199 4.721732 5.699633 11 12 13 14 15 11 H 0.000000 12 H 2.506222 0.000000 13 H 2.598510 3.822697 0.000000 14 H 4.219335 4.507021 2.259083 0.000000 15 C 4.457509 3.898864 5.348372 4.844536 0.000000 16 C 3.665271 3.864188 4.193848 3.795025 1.489089 17 C 2.558802 3.376706 3.794638 4.192490 2.329781 18 C 2.954516 3.081302 4.842604 5.349108 2.279191 19 H 4.403706 4.818428 4.423097 3.667658 2.250155 20 H 2.490958 4.057068 3.668398 4.419517 3.348364 21 O 4.108555 3.453593 5.650272 5.652367 1.408990 22 O 3.107947 3.314518 5.434136 6.291128 3.406985 23 O 5.599613 4.700843 6.290273 5.436877 1.220588 16 17 18 19 20 16 C 0.000000 17 C 1.408512 0.000000 18 C 2.329784 1.489245 0.000000 19 H 1.092895 2.234778 3.348391 0.000000 20 H 2.234557 1.092942 2.250435 2.697363 0.000000 21 O 2.360109 2.360169 1.408901 3.343372 3.343517 22 O 3.538336 2.503514 1.220583 4.535185 2.931706 23 O 2.503445 3.538359 3.406922 2.931508 4.535234 21 22 23 21 O 0.000000 22 O 2.234796 0.000000 23 O 2.234781 4.439078 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 0.845890 0.700021 1.435867 2 6 0 1.303923 1.357329 0.296303 3 6 0 2.400924 0.759795 -0.516777 4 6 0 2.400528 -0.763179 -0.513811 5 6 0 1.300367 -1.356831 0.297964 6 6 0 0.843855 -0.696813 1.436767 7 1 0 0.349638 1.257149 2.245064 8 1 0 1.154356 2.444284 0.189815 9 1 0 2.350318 1.140683 -1.571401 10 1 0 2.353478 -1.148218 -1.567057 11 1 0 1.148928 -2.443770 0.193540 12 1 0 0.345770 -1.251512 2.246491 13 1 0 3.374069 -1.130615 -0.083274 14 1 0 3.376229 1.128453 -0.091312 15 6 0 -1.465895 1.139643 -0.243767 16 6 0 -0.276961 0.704257 -1.027515 17 6 0 -0.276545 -0.704254 -1.026944 18 6 0 -1.465877 -1.139547 -0.243452 19 1 0 0.141015 1.348685 -1.804965 20 1 0 0.141774 -1.348677 -1.804280 21 8 0 -2.153699 0.000051 0.218303 22 8 0 -1.947969 -2.219501 0.058390 23 8 0 -1.947934 2.219577 0.058253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576447 0.8589138 0.6515105 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6846685728 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=895364. SCF Done: E(RAM1) = -0.515040035437E-01 A.U. after 18 cycles Convg = 0.6770D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. 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=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.86D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.72D-07 Max=2.46D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.98D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.98D-09 Max=1.02D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095455 0.000160252 0.000190887 2 6 -0.000154985 0.000061998 -0.000444639 3 6 0.000088477 0.000008641 0.000021980 4 6 0.000068422 -0.000002282 0.000019548 5 6 -0.000039856 -0.000098050 -0.000314739 6 6 -0.000074886 -0.000173877 0.000168910 7 1 0.000013026 0.000003534 0.000009615 8 1 0.000028177 0.000015379 0.000024464 9 1 0.000006485 0.000001530 0.000002652 10 1 -0.000006367 0.000007672 -0.000000805 11 1 0.000018953 0.000000718 0.000014164 12 1 0.000014975 -0.000004038 0.000011081 13 1 0.000004609 -0.000002941 -0.000011638 14 1 0.000002191 -0.000007136 -0.000002071 15 6 -0.000090683 0.000053139 0.000032844 16 6 0.000138686 0.000276533 0.000139697 17 6 0.000055790 -0.000247523 0.000105609 18 6 -0.000075681 -0.000039211 0.000004397 19 1 0.000069710 0.000011122 0.000021557 20 1 0.000043265 -0.000020008 0.000012160 21 8 -0.000012449 0.000004591 0.000026359 22 8 -0.000000125 -0.000003487 -0.000012189 23 8 -0.000002278 -0.000006556 -0.000019844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444639 RMS 0.000101267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233574 RMS 0.000039552 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.04565 0.00097 0.00283 0.00677 0.00688 Eigenvalues --- 0.00805 0.00982 0.00989 0.01199 0.01267 Eigenvalues --- 0.01363 0.01377 0.01857 0.01965 0.02068 Eigenvalues --- 0.02564 0.02745 0.02960 0.03164 0.03320 Eigenvalues --- 0.03380 0.03402 0.04522 0.05651 0.05774 Eigenvalues --- 0.06472 0.07024 0.07161 0.07478 0.07686 Eigenvalues --- 0.08126 0.10039 0.10963 0.11065 0.11390 Eigenvalues --- 0.13626 0.13888 0.16686 0.16692 0.24503 Eigenvalues --- 0.28131 0.28677 0.29661 0.30641 0.31395 Eigenvalues --- 0.31565 0.31734 0.33157 0.34399 0.35193 Eigenvalues --- 0.35894 0.36027 0.38700 0.38897 0.40185 Eigenvalues --- 0.40303 0.43957 0.49469 0.53361 0.59134 Eigenvalues --- 0.66936 1.17457 1.18349 Eigenvectors required to have negative eigenvalues: R16 R6 R20 R19 R17 1 0.43153 0.43033 0.24862 0.24807 0.16796 R7 D83 D86 D75 D84 1 0.16747 0.15088 -0.15087 0.13529 -0.13508 RFO step: Lambda0=7.626484848D-07 Lambda=-2.35746043D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148916 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 0.00022 0.00000 0.00010 0.00010 2.63249 R2 2.63964 0.00021 0.00000 0.00077 0.00077 2.64040 R3 2.07995 0.00000 0.00000 -0.00006 -0.00006 2.07989 R4 2.81662 0.00008 0.00000 0.00008 0.00008 2.81670 R5 2.08314 0.00002 0.00000 0.00003 0.00003 2.08317 R6 4.08731 -0.00009 0.00000 -0.00100 -0.00100 4.08631 R7 4.53840 -0.00008 0.00000 -0.00440 -0.00440 4.53399 R8 2.87801 0.00007 0.00000 -0.00002 -0.00002 2.87799 R9 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R10 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R11 2.81674 0.00007 0.00000 -0.00005 -0.00005 2.81669 R12 2.12104 0.00000 0.00000 0.00004 0.00004 2.12108 R13 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R14 2.63269 0.00018 0.00000 -0.00021 -0.00021 2.63249 R15 2.08323 0.00000 0.00000 -0.00006 -0.00006 2.08317 R16 4.08281 -0.00005 0.00000 0.00352 0.00352 4.08633 R17 4.53606 -0.00005 0.00000 -0.00204 -0.00204 4.53402 R18 2.07993 0.00000 0.00000 -0.00004 -0.00004 2.07989 R19 4.83942 -0.00003 0.00000 -0.00017 -0.00017 4.83925 R20 4.83544 -0.00001 0.00000 0.00382 0.00382 4.83925 R21 2.81397 0.00008 0.00000 0.00027 0.00027 2.81424 R22 2.66261 0.00006 0.00000 -0.00005 -0.00005 2.66255 R23 2.30658 -0.00001 0.00000 -0.00004 -0.00004 2.30654 R24 2.66170 0.00023 0.00000 -0.00004 -0.00004 2.66166 R25 2.06527 0.00005 0.00000 0.00006 0.00007 2.06534 R26 2.81427 0.00006 0.00000 -0.00003 -0.00003 2.81423 R27 2.06536 0.00004 0.00000 -0.00003 -0.00002 2.06534 R28 2.66244 0.00007 0.00000 0.00011 0.00011 2.66255 R29 2.30657 0.00000 0.00000 -0.00003 -0.00003 2.30654 A1 2.06334 -0.00003 0.00000 -0.00008 -0.00008 2.06326 A2 2.10696 0.00001 0.00000 0.00021 0.00021 2.10716 A3 2.10023 0.00002 0.00000 -0.00010 -0.00010 2.10013 A4 2.09336 -0.00001 0.00000 -0.00033 -0.00033 2.09303 A5 2.09403 -0.00002 0.00000 -0.00011 -0.00011 2.09392 A6 1.68897 -0.00001 0.00000 -0.00035 -0.00035 1.68861 A7 2.15897 0.00001 0.00000 0.00021 0.00021 2.15917 A8 2.02914 0.00002 0.00000 -0.00007 -0.00007 2.02907 A9 1.65391 0.00002 0.00000 0.00129 0.00129 1.65520 A10 1.44814 0.00001 0.00000 0.00044 0.00044 1.44858 A11 1.42360 0.00002 0.00000 0.00065 0.00065 1.42425 A12 1.98192 0.00002 0.00000 0.00007 0.00007 1.98199 A13 1.92126 -0.00001 0.00000 0.00005 0.00005 1.92130 A14 1.87558 0.00000 0.00000 -0.00012 -0.00012 1.87546 A15 1.91894 -0.00001 0.00000 -0.00005 -0.00005 1.91890 A16 1.90377 -0.00001 0.00000 0.00000 0.00000 1.90377 A17 1.85766 0.00000 0.00000 0.00004 0.00004 1.85771 A18 1.98180 0.00003 0.00000 0.00020 0.00020 1.98199 A19 1.91902 -0.00002 0.00000 -0.00012 -0.00012 1.91890 A20 1.90372 0.00000 0.00000 0.00006 0.00006 1.90377 A21 1.92142 -0.00001 0.00000 -0.00012 -0.00012 1.92130 A22 1.87540 -0.00001 0.00000 0.00006 0.00006 1.87546 A23 1.85779 0.00000 0.00000 -0.00008 -0.00008 1.85771 A24 2.09249 0.00000 0.00000 0.00053 0.00053 2.09302 A25 2.02918 0.00002 0.00000 -0.00010 -0.00011 2.02907 A26 1.65534 0.00001 0.00000 -0.00014 -0.00014 1.65520 A27 1.44842 0.00001 0.00000 0.00015 0.00015 1.44857 A28 2.09385 -0.00003 0.00000 0.00007 0.00007 2.09392 A29 1.69009 -0.00001 0.00000 -0.00148 -0.00148 1.68861 A30 2.16051 0.00000 0.00000 -0.00134 -0.00134 2.15917 A31 1.42436 0.00001 0.00000 -0.00010 -0.00010 1.42425 A32 2.06321 -0.00003 0.00000 0.00006 0.00006 2.06326 A33 2.10030 0.00001 0.00000 -0.00018 -0.00018 2.10013 A34 2.10701 0.00001 0.00000 0.00015 0.00015 2.10716 A35 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A36 2.35215 0.00000 0.00000 -0.00012 -0.00012 2.35203 A37 2.02825 0.00001 0.00000 0.00014 0.00014 2.02839 A38 1.74483 0.00003 0.00000 0.00089 0.00089 1.74572 A39 1.87704 0.00001 0.00000 0.00054 0.00053 1.87757 A40 1.56819 0.00003 0.00000 0.00025 0.00025 1.56845 A41 2.31733 0.00002 0.00000 0.00052 0.00052 2.31785 A42 1.29091 -0.00001 0.00000 -0.00123 -0.00123 1.28968 A43 1.86754 -0.00002 0.00000 -0.00006 -0.00006 1.86747 A44 2.10292 0.00003 0.00000 0.00037 0.00037 2.10329 A45 2.20164 -0.00002 0.00000 0.00006 0.00006 2.20171 A46 1.87812 0.00001 0.00000 -0.00055 -0.00055 1.87757 A47 1.74364 0.00003 0.00000 0.00207 0.00207 1.74570 A48 2.31880 0.00001 0.00000 -0.00094 -0.00094 2.31785 A49 1.56605 0.00003 0.00000 0.00237 0.00237 1.56842 A50 1.29240 -0.00001 0.00000 -0.00270 -0.00270 1.28969 A51 1.86739 -0.00002 0.00000 0.00008 0.00008 1.86748 A52 2.20117 -0.00001 0.00000 0.00054 0.00053 2.20170 A53 2.10308 0.00001 0.00000 0.00021 0.00021 2.10329 A54 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A55 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A56 2.02839 0.00001 0.00000 0.00000 0.00000 2.02839 A57 1.88431 0.00005 0.00000 0.00002 0.00002 1.88433 D1 -0.58758 0.00000 0.00000 -0.00019 -0.00019 -0.58777 D2 2.95230 0.00003 0.00000 0.00128 0.00128 2.95358 D3 1.14883 0.00001 0.00000 0.00104 0.00104 1.14986 D4 1.19930 0.00001 0.00000 0.00031 0.00031 1.19961 D5 2.72376 -0.00002 0.00000 -0.00037 -0.00037 2.72339 D6 -0.01955 0.00001 0.00000 0.00111 0.00111 -0.01845 D7 -1.82302 0.00000 0.00000 0.00086 0.00086 -1.82216 D8 -1.77255 0.00000 0.00000 0.00014 0.00014 -1.77241 D9 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D10 -2.97223 -0.00001 0.00000 -0.00050 -0.00050 -2.97273 D11 2.97280 0.00001 0.00000 -0.00006 -0.00006 2.97274 D12 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00000 D13 0.56000 0.00003 0.00000 0.00219 0.00219 0.56219 D14 2.71992 0.00002 0.00000 0.00221 0.00221 2.72213 D15 -1.54708 0.00002 0.00000 0.00222 0.00222 -1.54486 D16 -2.96557 -0.00002 0.00000 0.00076 0.00076 -2.96481 D17 -0.80566 -0.00002 0.00000 0.00079 0.00079 -0.80487 D18 1.21053 -0.00003 0.00000 0.00080 0.00080 1.21133 D19 -1.19636 0.00003 0.00000 0.00189 0.00189 -1.19447 D20 0.96355 0.00002 0.00000 0.00191 0.00191 0.96547 D21 2.97974 0.00002 0.00000 0.00192 0.00192 2.98167 D22 -1.62234 0.00001 0.00000 0.00176 0.00176 -1.62058 D23 0.53757 0.00000 0.00000 0.00178 0.00178 0.53935 D24 2.55376 0.00000 0.00000 0.00179 0.00179 2.55555 D25 0.94162 -0.00003 0.00000 0.00136 0.00136 0.94297 D26 -1.00493 -0.00002 0.00000 0.00089 0.00089 -1.00403 D27 3.05253 -0.00004 0.00000 0.00120 0.00120 3.05373 D28 1.10599 -0.00004 0.00000 0.00074 0.00074 1.10673 D29 0.00337 -0.00001 0.00000 -0.00336 -0.00336 0.00002 D30 2.16473 -0.00001 0.00000 -0.00347 -0.00347 2.16127 D31 -2.08741 -0.00002 0.00000 -0.00360 -0.00360 -2.09101 D32 -2.15780 0.00000 0.00000 -0.00343 -0.00343 -2.16123 D33 0.00356 0.00000 0.00000 -0.00354 -0.00354 0.00002 D34 2.03460 -0.00001 0.00000 -0.00368 -0.00368 2.03092 D35 2.09451 0.00001 0.00000 -0.00346 -0.00346 2.09105 D36 -2.02732 0.00001 0.00000 -0.00357 -0.00357 -2.03089 D37 0.00372 0.00000 0.00000 -0.00371 -0.00371 0.00002 D38 -0.56518 -0.00002 0.00000 0.00296 0.00296 -0.56222 D39 2.96318 0.00001 0.00000 0.00159 0.00159 2.96478 D40 1.19319 -0.00003 0.00000 0.00125 0.00125 1.19444 D41 1.61895 -0.00001 0.00000 0.00161 0.00161 1.62055 D42 -2.72523 -0.00001 0.00000 0.00307 0.00307 -2.72216 D43 0.80313 0.00002 0.00000 0.00170 0.00170 0.80484 D44 -0.96686 -0.00002 0.00000 0.00136 0.00137 -0.96549 D45 -0.54110 0.00000 0.00000 0.00172 0.00172 -0.53939 D46 1.54163 -0.00001 0.00000 0.00320 0.00320 1.54483 D47 -1.21319 0.00002 0.00000 0.00183 0.00183 -1.21136 D48 -2.98319 -0.00001 0.00000 0.00149 0.00149 -2.98169 D49 -2.55743 0.00001 0.00000 0.00185 0.00184 -2.55559 D50 0.58887 0.00001 0.00000 -0.00110 -0.00110 0.58778 D51 -2.72248 0.00001 0.00000 -0.00090 -0.00090 -2.72339 D52 -2.95386 -0.00001 0.00000 0.00029 0.00029 -2.95357 D53 0.01797 0.00000 0.00000 0.00048 0.00048 0.01846 D54 -1.14970 0.00000 0.00000 -0.00016 -0.00016 -1.14986 D55 1.82213 0.00001 0.00000 0.00004 0.00004 1.82216 D56 -1.19884 -0.00001 0.00000 -0.00075 -0.00075 -1.19959 D57 1.77299 0.00000 0.00000 -0.00056 -0.00056 1.77243 D58 -1.10823 0.00004 0.00000 0.00148 0.00148 -1.10675 D59 -3.05446 0.00004 0.00000 0.00071 0.00071 -3.05375 D60 1.00226 0.00004 0.00000 0.00175 0.00174 1.00401 D61 -0.94397 0.00004 0.00000 0.00098 0.00098 -0.94299 D62 -1.94904 -0.00001 0.00000 -0.00017 -0.00017 -1.94921 D63 -2.35445 -0.00002 0.00000 0.00010 0.00010 -2.35436 D64 0.00491 0.00001 0.00000 0.00075 0.00075 0.00566 D65 2.68589 -0.00002 0.00000 0.00146 0.00146 2.68735 D66 1.20229 0.00000 0.00000 0.00025 0.00025 1.20254 D67 0.79687 -0.00001 0.00000 0.00052 0.00052 0.79739 D68 -3.12695 0.00002 0.00000 0.00117 0.00117 -3.12577 D69 -0.44597 -0.00001 0.00000 0.00188 0.00188 -0.44409 D70 -0.00863 -0.00002 0.00000 -0.00057 -0.00057 -0.00921 D71 3.12526 -0.00002 0.00000 -0.00091 -0.00091 3.12435 D72 0.00157 0.00000 0.00000 -0.00155 -0.00155 0.00001 D73 0.01081 -0.00001 0.00000 -0.00247 -0.00247 0.00834 D74 1.86207 0.00003 0.00000 0.00058 0.00058 1.86265 D75 -1.77460 0.00001 0.00000 0.00232 0.00232 -1.77228 D76 -0.00616 0.00000 0.00000 -0.00214 -0.00214 -0.00830 D77 0.00308 0.00000 0.00000 -0.00306 -0.00306 0.00003 D78 1.85434 0.00003 0.00000 0.00000 0.00000 1.85434 D79 -1.78232 0.00002 0.00000 0.00174 0.00173 -1.78059 D80 -1.85989 -0.00003 0.00000 -0.00275 -0.00275 -1.86264 D81 -1.85065 -0.00004 0.00000 -0.00367 -0.00367 -1.85432 D82 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D83 2.64713 -0.00002 0.00000 0.00112 0.00112 2.64825 D84 1.77591 -0.00001 0.00000 -0.00361 -0.00361 1.77230 D85 1.78515 -0.00002 0.00000 -0.00453 -0.00453 1.78062 D86 -2.64678 0.00001 0.00000 -0.00147 -0.00147 -2.64825 D87 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00001 D88 1.94867 0.00001 0.00000 0.00054 0.00054 1.94921 D89 -1.20268 0.00000 0.00000 0.00014 0.00014 -1.20254 D90 2.35405 0.00001 0.00000 0.00030 0.00030 2.35435 D91 -0.79729 0.00000 0.00000 -0.00010 -0.00010 -0.79740 D92 -0.00594 -0.00001 0.00000 0.00028 0.00028 -0.00566 D93 3.12590 -0.00001 0.00000 -0.00012 -0.00012 3.12578 D94 -2.68591 0.00001 0.00000 -0.00145 -0.00145 -2.68735 D95 0.44593 0.00001 0.00000 -0.00185 -0.00185 0.44408 D96 0.00901 0.00002 0.00000 0.00019 0.00019 0.00920 D97 -3.12486 0.00002 0.00000 0.00051 0.00051 -3.12435 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006486 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-7.973989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909346 0.707696 1.418872 2 6 0 1.331549 1.356950 0.260939 3 6 0 2.401652 0.752401 -0.582320 4 6 0 2.397852 -0.770520 -0.571331 5 6 0 1.324763 -1.357488 0.280508 6 6 0 0.905850 -0.689505 1.428944 7 1 0 0.439892 1.270574 2.239951 8 1 0 1.180886 2.443597 0.152735 9 1 0 2.319591 1.127884 -1.636895 10 1 0 2.313900 -1.160767 -1.620381 11 1 0 1.168654 -2.444813 0.187967 12 1 0 0.433612 -1.238132 2.258033 13 1 0 3.384733 -1.138197 -0.172560 14 1 0 3.390377 1.120866 -0.188880 15 6 0 -1.455352 1.143023 -0.188474 16 6 0 -0.292533 0.698852 -1.006012 17 6 0 -0.296049 -0.709595 -0.995872 18 6 0 -1.461038 -1.136142 -0.172065 19 1 0 0.103471 1.336863 -1.800128 20 1 0 0.096742 -1.360940 -1.780704 21 8 0 -2.130933 0.008601 0.303306 22 8 0 -1.936314 -2.212608 0.152159 23 8 0 -1.925241 2.226404 0.120197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.496746 1.490531 0.000000 4 C 2.891656 2.521071 1.522965 0.000000 5 C 2.394458 2.714517 2.521070 1.490530 0.000000 6 C 1.397242 2.394459 2.891660 2.496744 1.393052 7 H 1.100631 2.172326 3.475948 3.987853 3.395456 8 H 2.165685 1.102366 2.211497 3.512239 3.805953 9 H 3.391616 2.151853 1.122430 2.178414 3.292900 10 H 3.834187 3.292913 2.178414 1.122430 2.151853 11 H 3.394213 3.805951 3.512236 2.211497 1.102365 12 H 2.171811 3.395457 3.987858 3.475946 2.172326 13 H 3.473834 3.260252 2.169957 1.126117 2.120575 14 H 2.985145 2.120577 1.126117 2.169957 3.260265 15 C 2.892208 2.830999 3.896688 4.319190 3.768494 16 C 2.706410 2.162383 2.727822 3.096154 2.915359 17 C 3.048390 2.915349 3.096134 2.727828 2.162393 18 C 3.398461 3.768493 4.319175 3.896681 2.830990 19 H 3.377461 2.399287 2.665762 3.348908 3.616646 20 H 3.895750 3.616626 3.348872 2.665762 2.399300 21 O 3.313083 3.715996 4.677809 4.677810 3.715986 22 O 4.269721 4.840713 5.305534 4.624721 3.373771 23 O 3.468128 3.373787 4.624739 5.305553 4.840713 6 7 8 9 10 6 C 0.000000 7 H 2.171811 0.000000 8 H 3.394214 2.506297 0.000000 9 H 3.834179 4.310865 2.496102 0.000000 10 H 3.391619 4.932088 4.173621 2.288718 0.000000 11 H 2.165686 4.306488 4.888553 4.173600 2.496094 12 H 1.100631 2.508780 4.306487 4.932080 4.310866 13 H 2.985130 4.504939 4.218058 2.900677 1.800938 14 H 3.473855 3.824525 2.597724 1.800938 2.900664 15 C 3.398453 3.083094 2.959336 4.043309 4.643821 16 C 3.048388 3.376328 2.560819 2.721263 3.260234 17 C 2.706418 3.864354 3.666505 3.260185 2.721287 18 C 2.892209 3.901748 4.460918 4.643780 4.043314 19 H 3.895752 4.054603 2.489851 2.231929 3.340129 20 H 3.377472 4.817498 4.403188 3.340058 2.231942 21 O 3.313075 3.457212 4.113396 4.982403 4.982423 22 O 3.468129 4.705082 5.603319 5.698449 4.723620 23 O 4.269710 3.316748 3.113881 4.723634 5.698496 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 2.597736 3.824511 0.000000 14 H 4.218072 4.504965 2.259129 0.000000 15 C 4.460907 3.901729 5.350761 4.845780 0.000000 16 C 3.666509 3.864349 4.194243 3.796001 1.489230 17 C 2.560822 3.376338 3.796011 4.194229 2.329823 18 C 2.959311 3.083095 4.845772 5.350757 2.279232 19 H 4.403204 4.817496 4.420586 3.666951 2.250540 20 H 2.489868 4.054622 3.666964 4.420554 3.348735 21 O 4.113371 3.457195 5.653686 5.653693 1.408961 22 O 3.113845 3.316755 5.438138 6.293012 3.406995 23 O 5.603307 4.705055 6.293018 5.438156 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329824 1.489229 0.000000 19 H 1.092930 2.234823 3.348736 0.000000 20 H 2.234822 1.092929 2.250540 2.697881 0.000000 21 O 2.360186 2.360184 1.408962 3.343841 3.343841 22 O 3.538358 2.503496 1.220568 4.535514 2.931657 23 O 2.503497 3.538357 3.406995 2.931655 4.535513 21 22 23 21 O 0.000000 22 O 2.234836 0.000000 23 O 2.234835 4.439141 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 -0.846094 -0.698633 1.436050 2 6 0 -1.303465 -1.357263 0.296922 3 6 0 -2.401725 -0.761481 -0.515822 4 6 0 -2.401732 0.761484 -0.515800 5 6 0 -1.303466 1.357254 0.296942 6 6 0 -0.846092 0.698609 1.436060 7 1 0 -0.348997 -1.254408 2.245617 8 1 0 -1.153386 -2.444282 0.191674 9 1 0 -2.352525 -1.144342 -1.569788 10 1 0 -2.352556 1.144376 -1.569757 11 1 0 -1.153377 2.444271 0.191699 12 1 0 -0.348990 1.254372 2.245632 13 1 0 -3.376309 1.129555 -0.088174 14 1 0 -3.376305 -1.129573 -0.088223 15 6 0 1.466984 -1.139611 -0.243259 16 6 0 0.277318 -0.704248 -1.026178 17 6 0 0.277312 0.704241 -1.026181 18 6 0 1.466970 1.139621 -0.243264 19 1 0 -0.142223 -1.348949 -1.802607 20 1 0 -0.142239 1.348932 -1.802612 21 8 0 2.154899 0.000010 0.218487 22 8 0 1.949465 2.219579 0.057860 23 8 0 1.949492 -2.219562 0.057868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577997 0.8580993 0.6509546 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6223464877 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=895364. SCF Done: E(RAM1) = -0.515048024631E-01 A.U. after 18 cycles Convg = 0.6006D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. 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=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000073 0.000000205 -0.000000032 2 6 0.000000245 0.000000610 0.000000192 3 6 0.000000304 0.000000133 0.000000011 4 6 0.000000527 -0.000000098 -0.000000194 5 6 -0.000000224 -0.000000038 -0.000000358 6 6 -0.000000208 -0.000000212 -0.000000101 7 1 0.000000012 -0.000000021 -0.000000013 8 1 -0.000000038 -0.000000162 0.000000069 9 1 0.000000093 0.000000004 -0.000000019 10 1 -0.000000065 0.000000038 -0.000000021 11 1 0.000000034 -0.000000352 0.000000239 12 1 0.000000051 0.000000007 -0.000000004 13 1 0.000000042 0.000000049 -0.000000028 14 1 0.000000015 -0.000000039 0.000000035 15 6 -0.000000058 0.000000097 -0.000000042 16 6 -0.000000602 -0.000000065 0.000000053 17 6 0.000000278 -0.000000134 -0.000000037 18 6 -0.000000457 0.000000058 -0.000000310 19 1 -0.000000117 -0.000000184 0.000000057 20 1 0.000000142 0.000000047 0.000000379 21 8 -0.000000019 0.000000085 0.000000095 22 8 -0.000000016 -0.000000076 0.000000049 23 8 -0.000000013 0.000000047 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000610 RMS 0.000000191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000532 RMS 0.000000098 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04551 0.00097 0.00283 0.00676 0.00687 Eigenvalues --- 0.00806 0.00981 0.00989 0.01198 0.01267 Eigenvalues --- 0.01363 0.01377 0.01854 0.01962 0.02068 Eigenvalues --- 0.02560 0.02745 0.02959 0.03163 0.03317 Eigenvalues --- 0.03379 0.03401 0.04514 0.05648 0.05776 Eigenvalues --- 0.06473 0.07024 0.07162 0.07479 0.07687 Eigenvalues --- 0.08125 0.10038 0.10961 0.11064 0.11387 Eigenvalues --- 0.13623 0.13887 0.16681 0.16690 0.24496 Eigenvalues --- 0.28133 0.28683 0.29666 0.30644 0.31397 Eigenvalues --- 0.31565 0.31734 0.33156 0.34391 0.35190 Eigenvalues --- 0.35889 0.36029 0.38688 0.38886 0.40177 Eigenvalues --- 0.40301 0.43943 0.49434 0.53362 0.59124 Eigenvalues --- 0.66901 1.17461 1.18354 Eigenvectors required to have negative eigenvalues: R6 R16 R19 R20 R7 1 0.43094 0.43094 0.24856 0.24856 0.16699 R17 D86 D83 D84 D75 1 0.16699 -0.15087 0.15087 -0.13570 0.13569 RFO step: Lambda0=1.203644823D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 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 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R7 4.53399 0.00000 0.00000 0.00000 0.00000 4.53400 R8 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R9 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R10 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R11 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R17 4.53402 0.00000 0.00000 -0.00002 -0.00002 4.53400 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 4.83925 0.00000 0.00000 0.00001 0.00001 4.83925 R20 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R21 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R27 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R28 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R29 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A6 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A7 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A8 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A9 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A10 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A11 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A12 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A13 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A14 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A15 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A16 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A17 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A18 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A19 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A20 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A21 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A22 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A23 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A24 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A25 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A26 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A27 1.44857 0.00000 0.00000 0.00001 0.00001 1.44858 A28 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A29 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A30 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A31 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A32 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A33 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A34 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A35 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A36 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A37 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A38 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A39 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A40 1.56845 0.00000 0.00000 0.00000 0.00000 1.56844 A41 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A42 1.28968 0.00000 0.00000 0.00000 0.00000 1.28968 A43 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A44 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A45 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A46 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A47 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A48 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A49 1.56842 0.00000 0.00000 0.00002 0.00002 1.56844 A50 1.28969 0.00000 0.00000 -0.00001 -0.00001 1.28968 A51 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A52 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A53 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A54 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A55 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A56 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A57 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58777 0.00000 0.00000 0.00000 0.00000 -0.58778 D2 2.95358 0.00000 0.00000 0.00000 0.00000 2.95357 D3 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D4 1.19961 0.00000 0.00000 -0.00001 -0.00001 1.19960 D5 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D6 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D7 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D8 -1.77241 0.00000 0.00000 -0.00001 -0.00001 -1.77242 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.97273 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D11 2.97274 0.00000 0.00000 0.00000 0.00000 2.97273 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.56219 0.00000 0.00000 0.00001 0.00001 0.56220 D14 2.72213 0.00000 0.00000 0.00001 0.00001 2.72214 D15 -1.54486 0.00000 0.00000 0.00001 0.00001 -1.54484 D16 -2.96481 0.00000 0.00000 0.00001 0.00001 -2.96480 D17 -0.80487 0.00000 0.00000 0.00001 0.00001 -0.80486 D18 1.21133 0.00000 0.00000 0.00001 0.00001 1.21134 D19 -1.19447 0.00000 0.00000 0.00001 0.00001 -1.19446 D20 0.96547 0.00000 0.00000 0.00002 0.00002 0.96548 D21 2.98167 0.00000 0.00000 0.00002 0.00002 2.98168 D22 -1.62058 0.00000 0.00000 0.00002 0.00002 -1.62057 D23 0.53935 0.00000 0.00000 0.00002 0.00002 0.53937 D24 2.55555 0.00000 0.00000 0.00002 0.00002 2.55557 D25 0.94297 0.00000 0.00000 0.00001 0.00001 0.94299 D26 -1.00403 0.00000 0.00000 0.00001 0.00001 -1.00402 D27 3.05373 0.00000 0.00000 0.00001 0.00001 3.05374 D28 1.10673 0.00000 0.00000 0.00001 0.00001 1.10674 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 2.16127 0.00000 0.00000 -0.00002 -0.00002 2.16125 D31 -2.09101 0.00000 0.00000 -0.00002 -0.00002 -2.09103 D32 -2.16123 0.00000 0.00000 -0.00002 -0.00002 -2.16125 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 2.03092 0.00000 0.00000 -0.00002 -0.00002 2.03091 D35 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09103 D36 -2.03089 0.00000 0.00000 -0.00002 -0.00002 -2.03091 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -0.56222 0.00000 0.00000 0.00001 0.00001 -0.56220 D39 2.96478 0.00000 0.00000 0.00002 0.00002 2.96480 D40 1.19444 0.00000 0.00000 0.00001 0.00001 1.19446 D41 1.62055 0.00000 0.00000 0.00001 0.00001 1.62057 D42 -2.72216 0.00000 0.00000 0.00001 0.00001 -2.72214 D43 0.80484 0.00000 0.00000 0.00002 0.00002 0.80486 D44 -0.96549 0.00000 0.00000 0.00001 0.00001 -0.96548 D45 -0.53939 0.00000 0.00000 0.00002 0.00002 -0.53937 D46 1.54483 0.00000 0.00000 0.00001 0.00001 1.54484 D47 -1.21136 0.00000 0.00000 0.00002 0.00002 -1.21134 D48 -2.98169 0.00000 0.00000 0.00001 0.00001 -2.98168 D49 -2.55559 0.00000 0.00000 0.00001 0.00001 -2.55557 D50 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D51 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D52 -2.95357 0.00000 0.00000 -0.00001 -0.00001 -2.95357 D53 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D54 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D55 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D56 -1.19959 0.00000 0.00000 -0.00001 -0.00001 -1.19960 D57 1.77243 0.00000 0.00000 -0.00001 -0.00001 1.77242 D58 -1.10675 0.00000 0.00000 0.00001 0.00001 -1.10674 D59 -3.05375 0.00000 0.00000 0.00001 0.00001 -3.05374 D60 1.00401 0.00000 0.00000 0.00001 0.00001 1.00402 D61 -0.94299 0.00000 0.00000 0.00001 0.00001 -0.94299 D62 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D63 -2.35436 0.00000 0.00000 0.00000 0.00000 -2.35436 D64 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D65 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D66 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D67 0.79739 0.00000 0.00000 0.00000 0.00000 0.79739 D68 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D69 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D70 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D71 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 0.00834 0.00000 0.00000 -0.00002 -0.00002 0.00832 D74 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 D75 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D76 -0.00830 0.00000 0.00000 -0.00002 -0.00002 -0.00832 D77 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D78 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 D79 -1.78059 0.00000 0.00000 -0.00001 -0.00001 -1.78060 D80 -1.86264 0.00000 0.00000 -0.00001 -0.00001 -1.86266 D81 -1.85432 0.00000 0.00000 -0.00002 -0.00002 -1.85434 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.64825 0.00000 0.00000 -0.00001 -0.00001 2.64825 D84 1.77230 0.00000 0.00000 -0.00002 -0.00002 1.77228 D85 1.78062 0.00000 0.00000 -0.00002 -0.00002 1.78060 D86 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D87 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D88 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D89 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D90 2.35435 0.00000 0.00000 0.00000 0.00000 2.35436 D91 -0.79740 0.00000 0.00000 0.00000 0.00000 -0.79739 D92 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D93 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D94 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D95 0.44408 0.00000 0.00000 0.00000 0.00000 0.44409 D96 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D97 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.207682D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1624 -DE/DX = 0.0 ! ! R7 R(2,19) 2.3993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.523 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1224 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R16 R(5,17) 2.1624 -DE/DX = 0.0 ! ! R17 R(5,20) 2.3993 -DE/DX = 0.0 ! ! R18 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R19 R(8,16) 2.5608 -DE/DX = 0.0 ! ! R20 R(11,17) 2.5608 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R22 R(15,21) 1.409 -DE/DX = 0.0 ! ! R23 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R26 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R28 R(18,21) 1.409 -DE/DX = 0.0 ! ! R29 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7315 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3283 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9216 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9727 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.7504 -DE/DX = 0.0 ! ! A7 A(1,2,19) 123.7116 -DE/DX = 0.0 ! ! A8 A(3,2,8) 116.2571 -DE/DX = 0.0 ! ! A9 A(3,2,16) 94.8359 -DE/DX = 0.0 ! ! A10 A(3,2,19) 82.9975 -DE/DX = 0.0 ! ! A11 A(8,2,19) 81.6035 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.5599 -DE/DX = 0.0 ! ! A13 A(2,3,9) 110.0825 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.4561 -DE/DX = 0.0 ! ! A15 A(4,3,9) 109.9447 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.0782 -DE/DX = 0.0 ! ! A17 A(9,3,14) 106.4387 -DE/DX = 0.0 ! ! A18 A(3,4,5) 113.5599 -DE/DX = 0.0 ! ! A19 A(3,4,10) 109.9448 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.0782 -DE/DX = 0.0 ! ! A21 A(5,4,10) 110.0826 -DE/DX = 0.0 ! ! A22 A(5,4,13) 107.456 -DE/DX = 0.0 ! ! A23 A(10,4,13) 106.4387 -DE/DX = 0.0 ! ! A24 A(4,5,6) 119.9215 -DE/DX = 0.0 ! ! A25 A(4,5,11) 116.2572 -DE/DX = 0.0 ! ! A26 A(4,5,17) 94.8358 -DE/DX = 0.0 ! ! A27 A(4,5,20) 82.997 -DE/DX = 0.0 ! ! A28 A(6,5,11) 119.9729 -DE/DX = 0.0 ! ! A29 A(6,5,17) 96.7504 -DE/DX = 0.0 ! ! A30 A(6,5,20) 123.7115 -DE/DX = 0.0 ! ! A31 A(11,5,20) 81.6037 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.2163 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.3283 -DE/DX = 0.0 ! ! A34 A(5,6,12) 120.7315 -DE/DX = 0.0 ! ! A35 A(16,15,21) 109.0179 -DE/DX = 0.0 ! ! A36 A(16,15,23) 134.7615 -DE/DX = 0.0 ! ! A37 A(21,15,23) 116.2183 -DE/DX = 0.0 ! ! A38 A(2,16,15) 100.0222 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.577 -DE/DX = 0.0 ! ! A40 A(8,16,15) 89.8653 -DE/DX = 0.0 ! ! A41 A(8,16,17) 132.8032 -DE/DX = 0.0 ! ! A42 A(8,16,19) 73.8932 -DE/DX = 0.0 ! ! A43 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.5095 -DE/DX = 0.0 ! ! A45 A(17,16,19) 126.1485 -DE/DX = 0.0 ! ! A46 A(5,17,16) 107.5771 -DE/DX = 0.0 ! ! A47 A(5,17,18) 100.0213 -DE/DX = 0.0 ! ! A48 A(11,17,16) 132.8032 -DE/DX = 0.0 ! ! A49 A(11,17,18) 89.8641 -DE/DX = 0.0 ! ! A50 A(11,17,20) 73.8939 -DE/DX = 0.0 ! ! A51 A(16,17,18) 106.9986 -DE/DX = 0.0 ! ! A52 A(16,17,20) 126.1484 -DE/DX = 0.0 ! ! A53 A(18,17,20) 120.5097 -DE/DX = 0.0 ! ! A54 A(17,18,21) 109.0179 -DE/DX = 0.0 ! ! A55 A(17,18,22) 134.7616 -DE/DX = 0.0 ! ! A56 A(21,18,22) 116.2183 -DE/DX = 0.0 ! ! A57 A(15,21,18) 107.9643 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.677 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.2275 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 65.8823 -DE/DX = 0.0 ! ! D4 D(6,1,2,19) 68.7327 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 156.0386 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -1.0568 -DE/DX = 0.0 ! ! D7 D(7,1,2,16) -104.4021 -DE/DX = 0.0 ! ! D8 D(7,1,2,19) -101.5517 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) -170.3247 -DE/DX = 0.0 ! ! D11 D(7,1,6,5) 170.3252 -DE/DX = 0.0 ! ! D12 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 32.2112 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 155.9665 -DE/DX = 0.0 ! ! D15 D(1,2,3,14) -88.5138 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -169.871 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -46.1157 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) 69.404 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -68.4381 -DE/DX = 0.0 ! ! D20 D(16,2,3,9) 55.3172 -DE/DX = 0.0 ! ! D21 D(16,2,3,14) 170.8369 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -92.8527 -DE/DX = 0.0 ! ! D23 D(19,2,3,9) 30.9026 -DE/DX = 0.0 ! ! D24 D(19,2,3,14) 146.4224 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) 54.0284 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) -57.5268 -DE/DX = 0.0 ! ! D27 D(3,2,16,15) 174.9661 -DE/DX = 0.0 ! ! D28 D(3,2,16,17) 63.4109 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 123.8314 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -119.8063 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -123.8294 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0011 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.3634 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 119.8083 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.3612 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0011 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -32.2126 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 169.8692 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) 68.4367 -DE/DX = 0.0 ! ! D41 D(3,4,5,20) 92.8508 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -155.968 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 46.1138 -DE/DX = 0.0 ! ! D44 D(10,4,5,17) -55.3188 -DE/DX = 0.0 ! ! D45 D(10,4,5,20) -30.9046 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 88.5123 -DE/DX = 0.0 ! ! D47 D(13,4,5,11) -69.4059 -DE/DX = 0.0 ! ! D48 D(13,4,5,17) -170.8384 -DE/DX = 0.0 ! ! D49 D(13,4,5,20) -146.4243 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) 33.6772 -DE/DX = 0.0 ! ! D51 D(4,5,6,12) -156.0385 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -169.2269 -DE/DX = 0.0 ! ! D53 D(11,5,6,12) 1.0574 -DE/DX = 0.0 ! ! D54 D(17,5,6,1) -65.882 -DE/DX = 0.0 ! ! D55 D(17,5,6,12) 104.4023 -DE/DX = 0.0 ! ! D56 D(20,5,6,1) -68.7317 -DE/DX = 0.0 ! ! D57 D(20,5,6,12) 101.5527 -DE/DX = 0.0 ! ! D58 D(4,5,17,16) -63.412 -DE/DX = 0.0 ! ! D59 D(4,5,17,18) -174.9671 -DE/DX = 0.0 ! ! D60 D(6,5,17,16) 57.5255 -DE/DX = 0.0 ! ! D61 D(6,5,17,18) -54.0296 -DE/DX = 0.0 ! ! D62 D(21,15,16,2) -111.6814 -DE/DX = 0.0 ! ! D63 D(21,15,16,8) -134.8947 -DE/DX = 0.0 ! ! D64 D(21,15,16,17) 0.3244 -DE/DX = 0.0 ! ! D65 D(21,15,16,19) 153.9739 -DE/DX = 0.0 ! ! D66 D(23,15,16,2) 68.9005 -DE/DX = 0.0 ! ! D67 D(23,15,16,8) 45.6872 -DE/DX = 0.0 ! ! D68 D(23,15,16,17) -179.0937 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) -25.4442 -DE/DX = 0.0 ! ! D70 D(16,15,21,18) -0.5275 -DE/DX = 0.0 ! ! D71 D(23,15,21,18) 179.012 -DE/DX = 0.0 ! ! D72 D(2,16,17,5) 0.0008 -DE/DX = 0.0 ! ! D73 D(2,16,17,11) 0.4776 -DE/DX = 0.0 ! ! D74 D(2,16,17,18) 106.722 -DE/DX = 0.0 ! ! D75 D(2,16,17,20) -101.544 -DE/DX = 0.0 ! ! D76 D(8,16,17,5) -0.4753 -DE/DX = 0.0 ! ! D77 D(8,16,17,11) 0.0015 -DE/DX = 0.0 ! ! D78 D(8,16,17,18) 106.2459 -DE/DX = 0.0 ! ! D79 D(8,16,17,20) -102.0201 -DE/DX = 0.0 ! ! D80 D(15,16,17,5) -106.7214 -DE/DX = 0.0 ! ! D81 D(15,16,17,11) -106.2446 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) 151.7338 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) 101.5451 -DE/DX = 0.0 ! ! D85 D(19,16,17,11) 102.0219 -DE/DX = 0.0 ! ! D86 D(19,16,17,18) -151.7336 -DE/DX = 0.0 ! ! D87 D(19,16,17,20) 0.0004 -DE/DX = 0.0 ! ! D88 D(5,17,18,21) 111.6814 -DE/DX = 0.0 ! ! D89 D(5,17,18,22) -68.9005 -DE/DX = 0.0 ! ! D90 D(11,17,18,21) 134.8945 -DE/DX = 0.0 ! ! D91 D(11,17,18,22) -45.6875 -DE/DX = 0.0 ! ! D92 D(16,17,18,21) -0.3242 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 179.0938 -DE/DX = 0.0 ! ! D94 D(20,17,18,21) -153.974 -DE/DX = 0.0 ! ! D95 D(20,17,18,22) 25.444 -DE/DX = 0.0 ! ! D96 D(17,18,21,15) 0.5274 -DE/DX = 0.0 ! ! D97 D(22,18,21,15) -179.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909346 0.707696 1.418872 2 6 0 1.331549 1.356950 0.260939 3 6 0 2.401652 0.752401 -0.582320 4 6 0 2.397852 -0.770520 -0.571331 5 6 0 1.324763 -1.357488 0.280508 6 6 0 0.905850 -0.689505 1.428944 7 1 0 0.439892 1.270574 2.239951 8 1 0 1.180886 2.443597 0.152735 9 1 0 2.319591 1.127884 -1.636895 10 1 0 2.313900 -1.160767 -1.620381 11 1 0 1.168654 -2.444813 0.187967 12 1 0 0.433612 -1.238132 2.258033 13 1 0 3.384733 -1.138197 -0.172560 14 1 0 3.390377 1.120866 -0.188880 15 6 0 -1.455352 1.143023 -0.188474 16 6 0 -0.292533 0.698852 -1.006012 17 6 0 -0.296049 -0.709595 -0.995872 18 6 0 -1.461038 -1.136142 -0.172065 19 1 0 0.103471 1.336863 -1.800128 20 1 0 0.096742 -1.360940 -1.780704 21 8 0 -2.130933 0.008601 0.303306 22 8 0 -1.936314 -2.212608 0.152159 23 8 0 -1.925241 2.226404 0.120197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.496746 1.490531 0.000000 4 C 2.891656 2.521071 1.522965 0.000000 5 C 2.394458 2.714517 2.521070 1.490530 0.000000 6 C 1.397242 2.394459 2.891660 2.496744 1.393052 7 H 1.100631 2.172326 3.475948 3.987853 3.395456 8 H 2.165685 1.102366 2.211497 3.512239 3.805953 9 H 3.391616 2.151853 1.122430 2.178414 3.292900 10 H 3.834187 3.292913 2.178414 1.122430 2.151853 11 H 3.394213 3.805951 3.512236 2.211497 1.102365 12 H 2.171811 3.395457 3.987858 3.475946 2.172326 13 H 3.473834 3.260252 2.169957 1.126117 2.120575 14 H 2.985145 2.120577 1.126117 2.169957 3.260265 15 C 2.892208 2.830999 3.896688 4.319190 3.768494 16 C 2.706410 2.162383 2.727822 3.096154 2.915359 17 C 3.048390 2.915349 3.096134 2.727828 2.162393 18 C 3.398461 3.768493 4.319175 3.896681 2.830990 19 H 3.377461 2.399287 2.665762 3.348908 3.616646 20 H 3.895750 3.616626 3.348872 2.665762 2.399300 21 O 3.313083 3.715996 4.677809 4.677810 3.715986 22 O 4.269721 4.840713 5.305534 4.624721 3.373771 23 O 3.468128 3.373787 4.624739 5.305553 4.840713 6 7 8 9 10 6 C 0.000000 7 H 2.171811 0.000000 8 H 3.394214 2.506297 0.000000 9 H 3.834179 4.310865 2.496102 0.000000 10 H 3.391619 4.932088 4.173621 2.288718 0.000000 11 H 2.165686 4.306488 4.888553 4.173600 2.496094 12 H 1.100631 2.508780 4.306487 4.932080 4.310866 13 H 2.985130 4.504939 4.218058 2.900677 1.800938 14 H 3.473855 3.824525 2.597724 1.800938 2.900664 15 C 3.398453 3.083094 2.959336 4.043309 4.643821 16 C 3.048388 3.376328 2.560819 2.721263 3.260234 17 C 2.706418 3.864354 3.666505 3.260185 2.721287 18 C 2.892209 3.901748 4.460918 4.643780 4.043314 19 H 3.895752 4.054603 2.489851 2.231929 3.340129 20 H 3.377472 4.817498 4.403188 3.340058 2.231942 21 O 3.313075 3.457212 4.113396 4.982403 4.982423 22 O 3.468129 4.705082 5.603319 5.698449 4.723620 23 O 4.269710 3.316748 3.113881 4.723634 5.698496 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 2.597736 3.824511 0.000000 14 H 4.218072 4.504965 2.259129 0.000000 15 C 4.460907 3.901729 5.350761 4.845780 0.000000 16 C 3.666509 3.864349 4.194243 3.796001 1.489230 17 C 2.560822 3.376338 3.796011 4.194229 2.329823 18 C 2.959311 3.083095 4.845772 5.350757 2.279232 19 H 4.403204 4.817496 4.420586 3.666951 2.250540 20 H 2.489868 4.054622 3.666964 4.420554 3.348735 21 O 4.113371 3.457195 5.653686 5.653693 1.408961 22 O 3.113845 3.316755 5.438138 6.293012 3.406995 23 O 5.603307 4.705055 6.293018 5.438156 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329824 1.489229 0.000000 19 H 1.092930 2.234823 3.348736 0.000000 20 H 2.234822 1.092929 2.250540 2.697881 0.000000 21 O 2.360186 2.360184 1.408962 3.343841 3.343841 22 O 3.538358 2.503496 1.220568 4.535514 2.931657 23 O 2.503497 3.538357 3.406995 2.931655 4.535513 21 22 23 21 O 0.000000 22 O 2.234836 0.000000 23 O 2.234835 4.439141 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 -0.846094 -0.698633 1.436050 2 6 0 -1.303465 -1.357263 0.296922 3 6 0 -2.401725 -0.761481 -0.515822 4 6 0 -2.401732 0.761484 -0.515800 5 6 0 -1.303466 1.357254 0.296942 6 6 0 -0.846092 0.698609 1.436060 7 1 0 -0.348997 -1.254408 2.245617 8 1 0 -1.153386 -2.444282 0.191674 9 1 0 -2.352525 -1.144342 -1.569788 10 1 0 -2.352556 1.144376 -1.569757 11 1 0 -1.153377 2.444271 0.191699 12 1 0 -0.348990 1.254372 2.245632 13 1 0 -3.376309 1.129555 -0.088174 14 1 0 -3.376305 -1.129573 -0.088223 15 6 0 1.466984 -1.139611 -0.243259 16 6 0 0.277318 -0.704248 -1.026178 17 6 0 0.277312 0.704241 -1.026181 18 6 0 1.466970 1.139621 -0.243264 19 1 0 -0.142223 -1.348949 -1.802607 20 1 0 -0.142239 1.348932 -1.802612 21 8 0 2.154899 0.000010 0.218487 22 8 0 1.949465 2.219579 0.057860 23 8 0 1.949492 -2.219562 0.057868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577997 0.8580993 0.6509546 ********************************************************************** 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 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 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 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -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 -- 0.11753 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 -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909897 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206892 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678883 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken atomic charges: 1 1 C -0.150353 2 C -0.083421 3 C -0.140038 4 C -0.140039 5 C -0.083420 6 C -0.150355 7 H 0.152715 8 H 0.138724 9 H 0.090103 10 H 0.090103 11 H 0.138724 12 H 0.152715 13 H 0.099378 14 H 0.099378 15 C 0.321116 16 C -0.206892 17 C -0.206896 18 C 0.321117 19 H 0.173268 20 H 0.173268 21 O -0.258664 22 O -0.265266 23 O -0.265265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002362 2 C 0.055302 3 C 0.049443 4 C 0.049443 5 C 0.055304 6 C 0.002360 15 C 0.321116 16 C -0.033623 17 C -0.033628 18 C 0.321117 21 O -0.258664 22 O -0.265266 23 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188992 2 C -0.066525 3 C -0.041899 4 C -0.041900 5 C -0.066516 6 C -0.188998 7 H 0.147450 8 H 0.098173 9 H 0.036084 10 H 0.036085 11 H 0.098173 12 H 0.147450 13 H 0.050500 14 H 0.050500 15 C 1.114997 16 C -0.150683 17 C -0.150697 18 C 1.115001 19 H 0.116794 20 H 0.116796 21 O -0.809747 22 O -0.711024 23 O -0.711023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041542 2 C 0.031648 3 C 0.044685 4 C 0.044685 5 C 0.031657 6 C -0.041548 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114997 16 C -0.033888 17 C -0.033901 18 C 1.115001 19 H 0.000000 20 H 0.000000 21 O -0.809747 22 O -0.711024 23 O -0.711023 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686223464877D+02 E-N=-8.394480895409D+02 KE=-4.711706563921D+01 Exact polarizability: 98.589 0.000 121.594 -0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3827 -1.5569 -1.3628 -0.3860 -0.0104 0.5176 Low frequencies --- 1.5032 62.4307 111.7388 ****** 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 -- -806.3827 62.4307 111.7388 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5734 1.5333 3.4381 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 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 4 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 5 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 6 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 7 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 8 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 9 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 10 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 11 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 12 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 13 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 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 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.6032 166.3794 188.0498 Red. masses -- 7.1835 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 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 -0.01 -0.09 -0.05 0.03 3 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 4 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 5 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 6 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 7 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 8 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 9 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 10 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 11 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 12 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 13 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 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 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 20 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7803 241.4435 340.3416 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6956 0.6168 0.4191 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 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 4 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 5 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 6 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 7 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 8 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 9 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 10 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 11 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 12 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 13 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 14 1 0.15 0.01 -0.22 0.09 0.13 0.35 0.03 0.00 0.33 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 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 20 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 21 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2925 447.5284 492.3751 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3115 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 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 4 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 5 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 6 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 7 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 8 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 9 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 10 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 11 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 12 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 13 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 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 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 20 1 0.20 0.01 0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 21 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6573 583.1999 600.5822 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8652 0.8281 0.7992 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 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 4 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 5 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 6 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 7 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 8 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 9 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 10 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 11 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 12 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 13 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 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 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 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 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 23 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8531 698.3406 732.3187 Red. masses -- 7.2713 12.1320 5.9004 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6279 1.3980 5.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 3 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 4 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 5 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 6 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 7 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 8 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 9 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 10 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 11 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 12 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 13 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 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 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 20 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 21 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3496 800.3259 801.8202 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2955 0.9293 62.5587 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 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 4 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 5 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 7 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 8 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 9 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 10 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 11 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 12 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 13 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 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 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6766 895.8293 974.0042 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7498 0.1913 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 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 4 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 5 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 6 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 7 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 8 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 9 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 10 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 11 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 12 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 13 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 14 1 -0.15 -0.02 -0.19 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 1 0.02 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 20 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7584 982.9026 995.1549 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1687 0.0641 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 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 4 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 5 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 6 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 7 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 8 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 9 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 10 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 11 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 12 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 13 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 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 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 20 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7383 1060.4000 1071.3765 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3207 7.1401 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 0.10 0.14 0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 4 6 0.10 -0.14 0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 5 6 -0.07 -0.07 -0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 6 6 -0.01 0.02 -0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 7 1 -0.09 -0.16 -0.08 0.03 0.20 0.18 0.03 0.02 -0.02 8 1 -0.25 0.09 -0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 9 1 0.08 0.18 0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 10 1 0.08 -0.18 0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 11 1 -0.25 -0.09 -0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 12 1 -0.09 0.16 -0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 13 1 0.08 -0.17 0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 14 1 0.08 0.17 0.08 0.11 0.08 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 1 0.05 0.20 -0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 20 1 0.05 -0.20 -0.11 -0.06 0.19 0.22 0.56 0.30 0.08 21 8 -0.03 0.00 -0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0651 1099.5467 1099.6986 Red. masses -- 1.5995 2.3309 1.7799 Frc consts -- 1.1281 1.6603 1.2682 IR Inten -- 5.1848 7.7832 13.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 3 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 -0.02 4 6 -0.03 0.03 -0.02 -0.01 0.02 -0.01 0.10 0.01 0.02 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 7 1 0.02 0.03 0.01 0.00 0.01 0.01 0.14 0.34 0.19 8 1 -0.03 -0.03 0.16 0.03 0.00 0.05 -0.05 -0.11 0.16 9 1 -0.06 0.05 -0.05 0.01 -0.03 0.01 -0.08 0.25 -0.10 10 1 -0.06 -0.05 -0.05 0.01 0.03 0.01 0.08 0.25 0.10 11 1 -0.03 0.03 0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 12 1 0.02 -0.03 0.01 0.00 -0.01 0.01 -0.14 0.34 -0.19 13 1 0.05 0.19 0.01 0.01 0.03 0.03 0.23 0.18 0.22 14 1 0.05 -0.19 0.01 0.01 -0.03 0.03 -0.23 0.18 -0.22 15 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 16 6 0.11 0.03 0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 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 1 -0.27 0.55 -0.16 0.43 -0.42 0.28 -0.01 -0.12 0.14 20 1 -0.27 -0.55 -0.16 0.43 0.42 0.28 0.01 -0.12 -0.14 21 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 22 8 -0.02 -0.05 -0.02 -0.04 -0.06 -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 -- 1165.4637 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 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 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 4 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 5 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 6 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 7 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 8 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 9 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 10 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 12 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 13 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 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 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 20 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5385 1204.1035 1208.9262 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6416 IR Inten -- 1.1214 33.1065 234.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 4 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 5 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 6 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 7 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 8 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.31 9 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 10 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 11 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 12 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 13 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 14 1 0.13 -0.12 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 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 20 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4246 1306.5497 1335.6766 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6939 10.9637 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 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 6 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 7 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 8 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 9 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 10 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 11 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 12 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 13 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 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 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 20 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4349 1391.4888 1403.8571 Red. masses -- 1.1131 8.0481 1.4330 Frc consts -- 1.2697 9.1812 1.6639 IR Inten -- 2.6342 207.6046 10.5646 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 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 4 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 5 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 7 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 8 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 9 1 -0.44 -0.24 0.08 -0.15 -0.06 0.02 0.48 0.12 -0.03 10 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 11 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 12 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 13 1 0.07 -0.25 0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 14 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 15 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 20 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2412 1441.4034 1480.0436 Red. masses -- 2.1027 2.3167 5.6590 Frc consts -- 2.4569 2.8359 7.3036 IR Inten -- 1.5196 3.1193 98.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 2 6 0.03 -0.05 0.01 0.07 -0.08 0.04 0.15 0.06 0.07 3 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 4 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 5 6 0.03 0.05 0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 6 6 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 7 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 8 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 9 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 10 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 11 1 0.18 0.04 0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 12 1 0.00 0.07 -0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 13 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 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 1 0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 20 1 0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9564 1672.4983 1695.3805 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3833 15.7248 14.2835 IR Inten -- 2.8013 13.5529 18.2359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 3 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 4 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 5 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 6 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 7 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 8 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 9 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 10 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 11 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 12 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 13 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -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 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 20 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3515 2175.7811 2985.5536 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7934 199.7989 0.5080 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 0.04 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 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 1 0.00 0.02 -0.03 0.02 0.07 0.03 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 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0716 3078.3854 3079.2749 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2901 6.3386 2.0285 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 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 4 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 10 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 14 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4640 3165.4314 3179.5149 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6847 10.5013 46.0273 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 7 1 0.07 -0.08 0.12 0.08 -0.10 0.14 0.31 -0.35 0.51 8 1 -0.10 0.68 0.07 -0.09 0.67 0.07 0.02 -0.16 -0.02 9 1 0.00 0.00 0.01 0.00 0.00 0.01 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 0.09 0.67 -0.07 -0.10 -0.67 0.07 -0.02 -0.16 0.02 12 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.35 -0.51 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8850 3220.1740 3226.9845 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8124 86.2494 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 8 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 9 1 0.00 0.00 -0.01 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 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.42 0.50 20 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 0.27 -0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839922103.184452772.45310 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08862 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.68 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.86 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340050D-68 -68.468458 -157.654450 Total V=0 0.421686D+17 16.624990 38.280453 Vib (Bot) 0.351648D-82 -82.453892 -189.857103 Vib (Bot) 1 0.330676D+01 0.519402 1.195968 Vib (Bot) 2 0.183227D+01 0.262989 0.605555 Vib (Bot) 3 0.180147D+01 0.255626 0.588602 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027368 0.063018 Vib (Bot) 6 0.891223D+00 -0.050014 -0.115161 Vib (Bot) 7 0.811583D+00 -0.090667 -0.208768 Vib (Bot) 8 0.545466D+00 -0.263232 -0.606114 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383955D+00 -0.415720 -0.957230 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090499 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436069D+03 2.639555 6.077800 Vib (V=0) 1 0.384434D+01 0.584822 1.346603 Vib (V=0) 2 0.239927D+01 0.380078 0.875163 Vib (V=0) 3 0.236957D+01 0.374669 0.862708 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167657D+01 0.224422 0.516751 Vib (V=0) 6 0.152190D+01 0.182386 0.419959 Vib (V=0) 7 0.145324D+01 0.162338 0.373796 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053237 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015119 13.850323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000073 0.000000205 -0.000000032 2 6 0.000000245 0.000000610 0.000000192 3 6 0.000000304 0.000000133 0.000000011 4 6 0.000000527 -0.000000098 -0.000000194 5 6 -0.000000224 -0.000000038 -0.000000358 6 6 -0.000000208 -0.000000212 -0.000000101 7 1 0.000000012 -0.000000021 -0.000000013 8 1 -0.000000038 -0.000000162 0.000000069 9 1 0.000000093 0.000000004 -0.000000019 10 1 -0.000000065 0.000000038 -0.000000021 11 1 0.000000034 -0.000000352 0.000000239 12 1 0.000000051 0.000000007 -0.000000004 13 1 0.000000042 0.000000049 -0.000000028 14 1 0.000000015 -0.000000039 0.000000035 15 6 -0.000000058 0.000000097 -0.000000042 16 6 -0.000000602 -0.000000065 0.000000053 17 6 0.000000278 -0.000000134 -0.000000037 18 6 -0.000000457 0.000000058 -0.000000310 19 1 -0.000000117 -0.000000184 0.000000057 20 1 0.000000142 0.000000047 0.000000379 21 8 -0.000000019 0.000000085 0.000000095 22 8 -0.000000016 -0.000000076 0.000000049 23 8 -0.000000013 0.000000047 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000610 RMS 0.000000191 1|1|UNPC-CHWS-266|Freq|RAM1|ZDO|C10H10O3|BYL109|10-Nov-2011|0||# opt=( calcall,ts,modredundant,noeigen) freq am1 geom=connectivity||Opt endo ts am1 bond deriv||0,1|C,0.9093458775,0.7076958665,1.4188717869|C,1.33 15491905,1.3569495665,0.260938959|C,2.4016515065,0.7524013876,-0.58231 98687|C,2.397851578,-0.7705196164,-0.5713307292|C,1.3247629942,-1.3574 883279,0.2805082387|C,0.9058503827,-0.6895053907,1.4289438464|H,0.4398 924015,1.2705744104,2.2399507106|H,1.180885936,2.4435973745,0.15273477 1|H,2.3195908299,1.1278837108,-1.6368946611|H,2.3139000761,-1.16076748 63,-1.6203814497|H,1.1686542155,-2.4448131349,0.1879671199|H,0.4336123 687,-1.2381322877,2.2580332204|H,3.3847332547,-1.1381969926,-0.1725604 356|H,3.3903771517,1.1208656521,-0.1888798635|C,-1.4553524074,1.143023 2915,-0.18847439|C,-0.2925327658,0.6988524752,-1.0060124763|C,-0.29604 86835,-0.7095954556,-0.9958724114|C,-1.4610379909,-1.1361422408,-0.172 0645691|H,0.1034708454,1.3368625643,-1.8001278538|H,0.0967416128,-1.36 09404703,-1.7807036112|O,-2.1309330161,0.0086006302,0.3033058166|O,-1. 936314195,-2.2126080012,0.152158669|O,-1.925240773,2.2264038148,0.1201 972612||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515048|RMSD=6.006e-0 09|RMSF=1.906e-007|ZeroPoint=0.184999|Thermal=0.1951882|Dipole=2.27882 5,-0.0116737,-0.8319978|DipoleDeriv=-0.3816968,-0.1953189,-0.0492901,- 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0016,-0.00000007,-0.00000009,0.,0.00000002,0.00000007,-0.00000004,0.00 000002,-0.00000003,0.00000035,-0.00000024,-0.00000005,0.,0.,-0.0000000 4,-0.00000005,0.00000003,-0.00000002,0.00000004,-0.00000003,0.00000006 ,-0.00000010,0.00000004,0.00000060,0.00000006,-0.00000005,-0.00000028, 0.00000013,0.00000004,0.00000046,-0.00000006,0.00000031,0.00000012,0.0 0000018,-0.00000006,-0.00000014,-0.00000005,-0.00000038,0.00000002,-0. 00000009,-0.00000009,0.00000002,0.00000008,-0.00000005,0.00000001,-0.0 0000005,0.00000002|||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 19:58:38 2011. 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; -------------------------- Opt endo ts am1 bond deriv -------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Opt endo bond deriv 2A am1.chk Charge = 0 Multiplicity = 1 C,0,0.9093458775,0.7076958665,1.4188717869 C,0,1.3315491905,1.3569495665,0.260938959 C,0,2.4016515065,0.7524013876,-0.5823198687 C,0,2.397851578,-0.7705196164,-0.5713307292 C,0,1.3247629942,-1.3574883279,0.2805082387 C,0,0.9058503827,-0.6895053907,1.4289438464 H,0,0.4398924015,1.2705744104,2.2399507106 H,0,1.180885936,2.4435973745,0.152734771 H,0,2.3195908299,1.1278837108,-1.6368946611 H,0,2.3139000761,-1.1607674863,-1.6203814497 H,0,1.1686542155,-2.4448131349,0.1879671199 H,0,0.4336123687,-1.2381322877,2.2580332204 H,0,3.3847332547,-1.1381969926,-0.1725604356 H,0,3.3903771517,1.1208656521,-0.1888798635 C,0,-1.4553524074,1.1430232915,-0.18847439 C,0,-0.2925327658,0.6988524752,-1.0060124763 C,0,-0.2960486835,-0.7095954556,-0.9958724114 C,0,-1.4610379909,-1.1361422408,-0.1720645691 H,0,0.1034708454,1.3368625643,-1.8001278538 H,0,0.0967416128,-1.3609404703,-1.7807036112 O,0,-2.1309330161,0.0086006302,0.3033058166 O,0,-1.936314195,-2.2126080012,0.152158669 O,0,-1.925240773,2.2264038148,0.1201972612 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.3993 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.523 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1224 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.1624 calculate D2E/DX2 analytically ! ! R17 R(5,20) 2.3993 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.5608 calculate D2E/DX2 analytically ! ! R20 R(11,17) 2.5608 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.409 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R28 R(18,21) 1.409 calculate D2E/DX2 analytically ! ! R29 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2163 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7315 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3283 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9216 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9727 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.7504 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 123.7116 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 116.2571 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 94.8359 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 82.9975 calculate D2E/DX2 analytically ! ! A11 A(8,2,19) 81.6035 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 113.5599 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 110.0825 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.4561 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 109.9447 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.0782 calculate D2E/DX2 analytically ! ! A17 A(9,3,14) 106.4387 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 113.5599 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 109.9448 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.0782 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 110.0826 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 107.456 calculate D2E/DX2 analytically ! ! A23 A(10,4,13) 106.4387 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 119.9215 calculate D2E/DX2 analytically ! ! A25 A(4,5,11) 116.2572 calculate D2E/DX2 analytically ! ! A26 A(4,5,17) 94.8358 calculate D2E/DX2 analytically ! ! A27 A(4,5,20) 82.997 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 119.9729 calculate D2E/DX2 analytically ! ! A29 A(6,5,17) 96.7504 calculate D2E/DX2 analytically ! ! A30 A(6,5,20) 123.7115 calculate D2E/DX2 analytically ! ! A31 A(11,5,20) 81.6037 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 118.2163 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 120.3283 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 120.7315 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 109.0179 calculate D2E/DX2 analytically ! ! A36 A(16,15,23) 134.7615 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 116.2183 calculate D2E/DX2 analytically ! ! A38 A(2,16,15) 100.0222 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.577 calculate D2E/DX2 analytically ! ! A40 A(8,16,15) 89.8653 calculate D2E/DX2 analytically ! ! A41 A(8,16,17) 132.8032 calculate D2E/DX2 analytically ! ! A42 A(8,16,19) 73.8932 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 106.9984 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 120.5095 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 126.1485 calculate D2E/DX2 analytically ! ! A46 A(5,17,16) 107.5771 calculate D2E/DX2 analytically ! ! A47 A(5,17,18) 100.0213 calculate D2E/DX2 analytically ! ! A48 A(11,17,16) 132.8032 calculate D2E/DX2 analytically ! ! A49 A(11,17,18) 89.8641 calculate D2E/DX2 analytically ! ! A50 A(11,17,20) 73.8939 calculate D2E/DX2 analytically ! ! A51 A(16,17,18) 106.9986 calculate D2E/DX2 analytically ! ! A52 A(16,17,20) 126.1484 calculate D2E/DX2 analytically ! ! A53 A(18,17,20) 120.5097 calculate D2E/DX2 analytically ! ! A54 A(17,18,21) 109.0179 calculate D2E/DX2 analytically ! ! A55 A(17,18,22) 134.7616 calculate D2E/DX2 analytically ! ! A56 A(21,18,22) 116.2183 calculate D2E/DX2 analytically ! ! A57 A(15,21,18) 107.9643 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.677 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.2275 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 65.8823 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,19) 68.7327 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 156.0386 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -1.0568 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,16) -104.4021 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,19) -101.5517 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) -170.3247 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,5) 170.3252 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 32.2112 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 155.9665 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,14) -88.5138 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -169.871 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) -46.1157 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) 69.404 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -68.4381 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,9) 55.3172 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,14) 170.8369 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -92.8527 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,9) 30.9026 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,14) 146.4224 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) 54.0284 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) -57.5268 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,15) 174.9661 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,17) 63.4109 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0009 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 123.8314 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -119.8063 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -123.8294 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0011 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.3634 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 119.8083 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.3612 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0011 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -32.2126 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 169.8692 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,17) 68.4367 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,20) 92.8508 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -155.968 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 46.1138 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,17) -55.3188 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,20) -30.9046 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 88.5123 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,11) -69.4059 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,17) -170.8384 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,20) -146.4243 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) 33.6772 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,12) -156.0385 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -169.2269 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,12) 1.0574 calculate D2E/DX2 analytically ! ! D54 D(17,5,6,1) -65.882 calculate D2E/DX2 analytically ! ! D55 D(17,5,6,12) 104.4023 calculate D2E/DX2 analytically ! ! D56 D(20,5,6,1) -68.7317 calculate D2E/DX2 analytically ! ! D57 D(20,5,6,12) 101.5527 calculate D2E/DX2 analytically ! ! D58 D(4,5,17,16) -63.412 calculate D2E/DX2 analytically ! ! D59 D(4,5,17,18) -174.9671 calculate D2E/DX2 analytically ! ! D60 D(6,5,17,16) 57.5255 calculate D2E/DX2 analytically ! ! D61 D(6,5,17,18) -54.0296 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,2) -111.6814 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,8) -134.8947 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,17) 0.3244 calculate D2E/DX2 analytically ! ! D65 D(21,15,16,19) 153.9739 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,2) 68.9005 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,8) 45.6872 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,17) -179.0937 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) -25.4442 calculate D2E/DX2 analytically ! ! D70 D(16,15,21,18) -0.5275 calculate D2E/DX2 analytically ! ! D71 D(23,15,21,18) 179.012 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,5) 0.0008 calculate D2E/DX2 analytically ! ! D73 D(2,16,17,11) 0.4776 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,18) 106.722 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,20) -101.544 calculate D2E/DX2 analytically ! ! D76 D(8,16,17,5) -0.4753 calculate D2E/DX2 analytically ! ! D77 D(8,16,17,11) 0.0015 calculate D2E/DX2 analytically ! ! D78 D(8,16,17,18) 106.2459 calculate D2E/DX2 analytically ! ! D79 D(8,16,17,20) -102.0201 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,5) -106.7214 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,11) -106.2446 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) 151.7338 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) 101.5451 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,11) 102.0219 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,18) -151.7336 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,20) 0.0004 calculate D2E/DX2 analytically ! ! D88 D(5,17,18,21) 111.6814 calculate D2E/DX2 analytically ! ! D89 D(5,17,18,22) -68.9005 calculate D2E/DX2 analytically ! ! D90 D(11,17,18,21) 134.8945 calculate D2E/DX2 analytically ! ! D91 D(11,17,18,22) -45.6875 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,21) -0.3242 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) 179.0938 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,21) -153.974 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,22) 25.444 calculate D2E/DX2 analytically ! ! D96 D(17,18,21,15) 0.5274 calculate D2E/DX2 analytically ! ! D97 D(22,18,21,15) -179.012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909346 0.707696 1.418872 2 6 0 1.331549 1.356950 0.260939 3 6 0 2.401652 0.752401 -0.582320 4 6 0 2.397852 -0.770520 -0.571331 5 6 0 1.324763 -1.357488 0.280508 6 6 0 0.905850 -0.689505 1.428944 7 1 0 0.439892 1.270574 2.239951 8 1 0 1.180886 2.443597 0.152735 9 1 0 2.319591 1.127884 -1.636895 10 1 0 2.313900 -1.160767 -1.620381 11 1 0 1.168654 -2.444813 0.187967 12 1 0 0.433612 -1.238132 2.258033 13 1 0 3.384733 -1.138197 -0.172560 14 1 0 3.390377 1.120866 -0.188880 15 6 0 -1.455352 1.143023 -0.188474 16 6 0 -0.292533 0.698852 -1.006012 17 6 0 -0.296049 -0.709595 -0.995872 18 6 0 -1.461038 -1.136142 -0.172065 19 1 0 0.103471 1.336863 -1.800128 20 1 0 0.096742 -1.360940 -1.780704 21 8 0 -2.130933 0.008601 0.303306 22 8 0 -1.936314 -2.212608 0.152159 23 8 0 -1.925241 2.226404 0.120197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.496746 1.490531 0.000000 4 C 2.891656 2.521071 1.522965 0.000000 5 C 2.394458 2.714517 2.521070 1.490530 0.000000 6 C 1.397242 2.394459 2.891660 2.496744 1.393052 7 H 1.100631 2.172326 3.475948 3.987853 3.395456 8 H 2.165685 1.102366 2.211497 3.512239 3.805953 9 H 3.391616 2.151853 1.122430 2.178414 3.292900 10 H 3.834187 3.292913 2.178414 1.122430 2.151853 11 H 3.394213 3.805951 3.512236 2.211497 1.102365 12 H 2.171811 3.395457 3.987858 3.475946 2.172326 13 H 3.473834 3.260252 2.169957 1.126117 2.120575 14 H 2.985145 2.120577 1.126117 2.169957 3.260265 15 C 2.892208 2.830999 3.896688 4.319190 3.768494 16 C 2.706410 2.162383 2.727822 3.096154 2.915359 17 C 3.048390 2.915349 3.096134 2.727828 2.162393 18 C 3.398461 3.768493 4.319175 3.896681 2.830990 19 H 3.377461 2.399287 2.665762 3.348908 3.616646 20 H 3.895750 3.616626 3.348872 2.665762 2.399300 21 O 3.313083 3.715996 4.677809 4.677810 3.715986 22 O 4.269721 4.840713 5.305534 4.624721 3.373771 23 O 3.468128 3.373787 4.624739 5.305553 4.840713 6 7 8 9 10 6 C 0.000000 7 H 2.171811 0.000000 8 H 3.394214 2.506297 0.000000 9 H 3.834179 4.310865 2.496102 0.000000 10 H 3.391619 4.932088 4.173621 2.288718 0.000000 11 H 2.165686 4.306488 4.888553 4.173600 2.496094 12 H 1.100631 2.508780 4.306487 4.932080 4.310866 13 H 2.985130 4.504939 4.218058 2.900677 1.800938 14 H 3.473855 3.824525 2.597724 1.800938 2.900664 15 C 3.398453 3.083094 2.959336 4.043309 4.643821 16 C 3.048388 3.376328 2.560819 2.721263 3.260234 17 C 2.706418 3.864354 3.666505 3.260185 2.721287 18 C 2.892209 3.901748 4.460918 4.643780 4.043314 19 H 3.895752 4.054603 2.489851 2.231929 3.340129 20 H 3.377472 4.817498 4.403188 3.340058 2.231942 21 O 3.313075 3.457212 4.113396 4.982403 4.982423 22 O 3.468129 4.705082 5.603319 5.698449 4.723620 23 O 4.269710 3.316748 3.113881 4.723634 5.698496 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 2.597736 3.824511 0.000000 14 H 4.218072 4.504965 2.259129 0.000000 15 C 4.460907 3.901729 5.350761 4.845780 0.000000 16 C 3.666509 3.864349 4.194243 3.796001 1.489230 17 C 2.560822 3.376338 3.796011 4.194229 2.329823 18 C 2.959311 3.083095 4.845772 5.350757 2.279232 19 H 4.403204 4.817496 4.420586 3.666951 2.250540 20 H 2.489868 4.054622 3.666964 4.420554 3.348735 21 O 4.113371 3.457195 5.653686 5.653693 1.408961 22 O 3.113845 3.316755 5.438138 6.293012 3.406995 23 O 5.603307 4.705055 6.293018 5.438156 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329824 1.489229 0.000000 19 H 1.092930 2.234823 3.348736 0.000000 20 H 2.234822 1.092929 2.250540 2.697881 0.000000 21 O 2.360186 2.360184 1.408962 3.343841 3.343841 22 O 3.538358 2.503496 1.220568 4.535514 2.931657 23 O 2.503497 3.538357 3.406995 2.931655 4.535513 21 22 23 21 O 0.000000 22 O 2.234836 0.000000 23 O 2.234835 4.439141 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 -0.846094 -0.698633 1.436050 2 6 0 -1.303465 -1.357263 0.296922 3 6 0 -2.401725 -0.761481 -0.515822 4 6 0 -2.401732 0.761484 -0.515800 5 6 0 -1.303466 1.357254 0.296942 6 6 0 -0.846092 0.698609 1.436060 7 1 0 -0.348997 -1.254408 2.245617 8 1 0 -1.153386 -2.444282 0.191674 9 1 0 -2.352525 -1.144342 -1.569788 10 1 0 -2.352556 1.144376 -1.569757 11 1 0 -1.153377 2.444271 0.191699 12 1 0 -0.348990 1.254372 2.245632 13 1 0 -3.376309 1.129555 -0.088174 14 1 0 -3.376305 -1.129573 -0.088223 15 6 0 1.466984 -1.139611 -0.243259 16 6 0 0.277318 -0.704248 -1.026178 17 6 0 0.277312 0.704241 -1.026181 18 6 0 1.466970 1.139621 -0.243264 19 1 0 -0.142223 -1.348949 -1.802607 20 1 0 -0.142239 1.348932 -1.802612 21 8 0 2.154899 0.000010 0.218487 22 8 0 1.949465 2.219579 0.057860 23 8 0 1.949492 -2.219562 0.057868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577997 0.8580993 0.6509546 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6223464877 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: \\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Opt endo bond deriv 2A am1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048024627E-01 A.U. after 2 cycles Convg = 0.1232D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. 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=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-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 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 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 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -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 -- 0.11753 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 -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909897 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206892 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678883 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken atomic charges: 1 1 C -0.150353 2 C -0.083421 3 C -0.140038 4 C -0.140039 5 C -0.083420 6 C -0.150355 7 H 0.152715 8 H 0.138724 9 H 0.090103 10 H 0.090103 11 H 0.138724 12 H 0.152715 13 H 0.099378 14 H 0.099378 15 C 0.321116 16 C -0.206892 17 C -0.206896 18 C 0.321117 19 H 0.173268 20 H 0.173268 21 O -0.258664 22 O -0.265266 23 O -0.265265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002362 2 C 0.055302 3 C 0.049443 4 C 0.049443 5 C 0.055304 6 C 0.002360 15 C 0.321116 16 C -0.033623 17 C -0.033628 18 C 0.321117 21 O -0.258664 22 O -0.265266 23 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188992 2 C -0.066525 3 C -0.041899 4 C -0.041900 5 C -0.066516 6 C -0.188998 7 H 0.147450 8 H 0.098173 9 H 0.036084 10 H 0.036085 11 H 0.098173 12 H 0.147450 13 H 0.050500 14 H 0.050500 15 C 1.114997 16 C -0.150683 17 C -0.150697 18 C 1.115001 19 H 0.116794 20 H 0.116796 21 O -0.809747 22 O -0.711024 23 O -0.711023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041542 2 C 0.031648 3 C 0.044685 4 C 0.044685 5 C 0.031657 6 C -0.041548 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114997 16 C -0.033888 17 C -0.033901 18 C 1.115001 19 H 0.000000 20 H 0.000000 21 O -0.809747 22 O -0.711024 23 O -0.711023 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686223464877D+02 E-N=-8.394480895678D+02 KE=-4.711706563464D+01 Exact polarizability: 98.589 0.000 121.594 -0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 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 --- -806.3827 -1.5570 -1.3630 -0.3861 -0.0104 0.5176 Low frequencies --- 1.5031 62.4307 111.7388 ****** 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 -- -806.3827 62.4307 111.7388 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5734 1.5333 3.4381 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 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 4 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 5 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 6 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 7 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 8 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 9 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 10 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 11 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 12 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 13 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 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 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.6032 166.3794 188.0498 Red. masses -- 7.1835 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 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 -0.01 -0.09 -0.05 0.03 3 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 4 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 5 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 6 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 7 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 8 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 9 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 10 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 11 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 12 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 13 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 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 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 20 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7803 241.4435 340.3416 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6956 0.6168 0.4191 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 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 4 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 5 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 6 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 7 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 8 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 9 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 10 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 11 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 12 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 13 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 14 1 0.15 0.01 -0.22 0.09 0.13 0.35 0.03 0.00 0.33 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 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 20 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 21 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2925 447.5284 492.3751 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3115 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 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 4 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 5 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 6 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 7 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 8 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 9 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 10 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 11 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 12 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 13 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 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 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 20 1 0.20 0.01 0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 21 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6573 583.1999 600.5822 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8652 0.8281 0.7992 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 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 4 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 5 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 6 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 7 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 8 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 9 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 10 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 11 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 12 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 13 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 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 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 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 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 23 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8530 698.3406 732.3187 Red. masses -- 7.2713 12.1320 5.9004 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6279 1.3980 5.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 3 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 4 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 5 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 6 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 7 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 8 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 9 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 10 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 11 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 12 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 13 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 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 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 20 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 21 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3496 800.3259 801.8202 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2955 0.9293 62.5587 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 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 4 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 5 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 7 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 8 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 9 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 10 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 11 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 12 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 13 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 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 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6766 895.8293 974.0042 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7498 0.1913 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 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 4 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 5 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 6 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 7 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 8 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 9 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 10 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 11 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 12 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 13 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 14 1 -0.15 -0.02 -0.19 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 1 0.02 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 20 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7584 982.9026 995.1549 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1687 0.0641 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 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 4 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 5 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 6 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 7 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 8 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 9 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 10 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 11 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 12 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 13 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 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 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 20 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7383 1060.4000 1071.3765 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3207 7.1401 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 0.10 0.14 0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 4 6 0.10 -0.14 0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 5 6 -0.07 -0.07 -0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 6 6 -0.01 0.02 -0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 7 1 -0.09 -0.16 -0.08 0.03 0.20 0.18 0.03 0.02 -0.02 8 1 -0.25 0.09 -0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 9 1 0.08 0.18 0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 10 1 0.08 -0.18 0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 11 1 -0.25 -0.09 -0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 12 1 -0.09 0.16 -0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 13 1 0.08 -0.17 0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 14 1 0.08 0.17 0.08 0.11 0.08 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 1 0.05 0.20 -0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 20 1 0.05 -0.20 -0.11 -0.06 0.19 0.22 0.56 0.30 0.08 21 8 -0.03 0.00 -0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0651 1099.5467 1099.6986 Red. masses -- 1.5995 2.3309 1.7799 Frc consts -- 1.1281 1.6603 1.2682 IR Inten -- 5.1848 7.7832 13.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 3 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 -0.02 4 6 -0.03 0.03 -0.02 -0.01 0.02 -0.01 0.10 0.01 0.02 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 7 1 0.02 0.03 0.01 0.00 0.01 0.01 0.14 0.34 0.19 8 1 -0.03 -0.03 0.16 0.03 0.00 0.05 -0.05 -0.11 0.16 9 1 -0.06 0.05 -0.05 0.01 -0.03 0.01 -0.08 0.25 -0.10 10 1 -0.06 -0.05 -0.05 0.01 0.03 0.01 0.08 0.25 0.10 11 1 -0.03 0.03 0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 12 1 0.02 -0.03 0.01 0.00 -0.01 0.01 -0.14 0.34 -0.19 13 1 0.05 0.19 0.01 0.01 0.03 0.03 0.23 0.18 0.22 14 1 0.05 -0.19 0.01 0.01 -0.03 0.03 -0.23 0.18 -0.22 15 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 16 6 0.11 0.03 0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 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 1 -0.27 0.55 -0.16 0.43 -0.42 0.28 -0.01 -0.12 0.14 20 1 -0.27 -0.55 -0.16 0.43 0.42 0.28 0.01 -0.12 -0.14 21 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 22 8 -0.02 -0.05 -0.02 -0.04 -0.06 -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 -- 1165.4637 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 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 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 4 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 5 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 6 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 7 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 8 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 9 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 10 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 12 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 13 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 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 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 20 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5385 1204.1035 1208.9262 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6416 IR Inten -- 1.1214 33.1065 234.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 4 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 5 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 6 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 7 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 8 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.31 9 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 10 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 11 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 12 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 13 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 14 1 0.13 -0.12 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 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 20 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4246 1306.5497 1335.6766 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6939 10.9637 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 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 6 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 7 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 8 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 9 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 10 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 11 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 12 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 13 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 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 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 20 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4349 1391.4888 1403.8571 Red. masses -- 1.1131 8.0481 1.4330 Frc consts -- 1.2697 9.1812 1.6639 IR Inten -- 2.6342 207.6046 10.5646 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 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 4 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 5 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 7 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 8 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 9 1 -0.44 -0.24 0.08 -0.15 -0.06 0.02 0.48 0.12 -0.03 10 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 11 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 12 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 13 1 0.07 -0.25 0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 14 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 15 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 20 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2412 1441.4034 1480.0436 Red. masses -- 2.1027 2.3167 5.6590 Frc consts -- 2.4569 2.8359 7.3036 IR Inten -- 1.5196 3.1193 98.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 2 6 0.03 -0.05 0.01 0.07 -0.08 0.04 0.15 0.06 0.07 3 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 4 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 5 6 0.03 0.05 0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 6 6 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 7 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 8 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 9 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 10 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 11 1 0.18 0.04 0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 12 1 0.00 0.07 -0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 13 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 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 1 0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 20 1 0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9564 1672.4983 1695.3805 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3833 15.7248 14.2835 IR Inten -- 2.8013 13.5529 18.2359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 3 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 4 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 5 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 6 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 7 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 8 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 9 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 10 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 11 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 12 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 13 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -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 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 20 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3515 2175.7811 2985.5536 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7934 199.7989 0.5080 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 0.04 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 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 1 0.00 0.02 -0.03 0.02 0.07 0.03 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 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0716 3078.3854 3079.2749 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2901 6.3386 2.0285 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 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 4 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 10 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 14 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4640 3165.4314 3179.5149 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6847 10.5013 46.0273 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 7 1 0.07 -0.08 0.12 0.08 -0.10 0.14 0.31 -0.35 0.51 8 1 -0.10 0.68 0.07 -0.09 0.67 0.07 0.02 -0.16 -0.02 9 1 0.00 0.00 0.01 0.00 0.00 0.01 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 0.09 0.67 -0.07 -0.10 -0.67 0.07 -0.02 -0.16 0.02 12 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.35 -0.51 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8850 3220.1740 3226.9845 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8729 52.8124 86.2494 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 8 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 9 1 0.00 0.00 -0.01 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 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.42 0.50 20 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 0.27 -0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839922103.184452772.45310 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08862 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.68 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.86 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340050D-68 -68.468458 -157.654450 Total V=0 0.421686D+17 16.624990 38.280453 Vib (Bot) 0.351648D-82 -82.453892 -189.857103 Vib (Bot) 1 0.330676D+01 0.519402 1.195968 Vib (Bot) 2 0.183227D+01 0.262989 0.605555 Vib (Bot) 3 0.180147D+01 0.255626 0.588602 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027368 0.063018 Vib (Bot) 6 0.891223D+00 -0.050014 -0.115161 Vib (Bot) 7 0.811583D+00 -0.090667 -0.208768 Vib (Bot) 8 0.545466D+00 -0.263232 -0.606114 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383955D+00 -0.415720 -0.957230 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090499 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436069D+03 2.639555 6.077800 Vib (V=0) 1 0.384434D+01 0.584822 1.346603 Vib (V=0) 2 0.239927D+01 0.380078 0.875163 Vib (V=0) 3 0.236957D+01 0.374669 0.862708 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167657D+01 0.224422 0.516751 Vib (V=0) 6 0.152190D+01 0.182386 0.419959 Vib (V=0) 7 0.145324D+01 0.162338 0.373796 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053237 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015119 13.850323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000070 0.000000205 -0.000000033 2 6 0.000000244 0.000000610 0.000000193 3 6 0.000000305 0.000000134 0.000000011 4 6 0.000000528 -0.000000099 -0.000000195 5 6 -0.000000224 -0.000000039 -0.000000357 6 6 -0.000000208 -0.000000212 -0.000000102 7 1 0.000000013 -0.000000021 -0.000000013 8 1 -0.000000038 -0.000000162 0.000000069 9 1 0.000000093 0.000000004 -0.000000019 10 1 -0.000000065 0.000000037 -0.000000021 11 1 0.000000035 -0.000000352 0.000000240 12 1 0.000000052 0.000000007 -0.000000003 13 1 0.000000042 0.000000050 -0.000000028 14 1 0.000000015 -0.000000039 0.000000035 15 6 -0.000000058 0.000000096 -0.000000045 16 6 -0.000000603 -0.000000065 0.000000050 17 6 0.000000277 -0.000000133 -0.000000037 18 6 -0.000000461 0.000000060 -0.000000313 19 1 -0.000000117 -0.000000184 0.000000058 20 1 0.000000142 0.000000047 0.000000380 21 8 -0.000000014 0.000000084 0.000000100 22 8 -0.000000014 -0.000000078 0.000000050 23 8 -0.000000014 0.000000048 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000610 RMS 0.000000191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000532 RMS 0.000000098 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 --- -0.04551 0.00097 0.00283 0.00676 0.00687 Eigenvalues --- 0.00806 0.00981 0.00989 0.01198 0.01267 Eigenvalues --- 0.01363 0.01377 0.01854 0.01962 0.02068 Eigenvalues --- 0.02560 0.02745 0.02959 0.03163 0.03317 Eigenvalues --- 0.03379 0.03401 0.04514 0.05648 0.05776 Eigenvalues --- 0.06473 0.07024 0.07162 0.07479 0.07687 Eigenvalues --- 0.08125 0.10038 0.10961 0.11064 0.11387 Eigenvalues --- 0.13623 0.13887 0.16681 0.16690 0.24496 Eigenvalues --- 0.28133 0.28683 0.29666 0.30644 0.31397 Eigenvalues --- 0.31565 0.31734 0.33156 0.34391 0.35190 Eigenvalues --- 0.35889 0.36029 0.38688 0.38886 0.40177 Eigenvalues --- 0.40301 0.43943 0.49434 0.53362 0.59124 Eigenvalues --- 0.66901 1.17461 1.18354 Eigenvectors required to have negative eigenvalues: R6 R16 R19 R20 R7 1 0.43094 0.43094 0.24856 0.24856 0.16699 R17 D86 D83 D84 D75 1 0.16699 -0.15087 0.15087 -0.13570 0.13569 Angle between quadratic step and forces= 73.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 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 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R7 4.53399 0.00000 0.00000 0.00000 0.00000 4.53400 R8 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R9 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R10 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R11 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R17 4.53402 0.00000 0.00000 -0.00002 -0.00002 4.53400 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 4.83925 0.00000 0.00000 0.00001 0.00001 4.83925 R20 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R21 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R27 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R28 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R29 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A6 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A7 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A8 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A9 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A10 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A11 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A12 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A13 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A14 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A15 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A16 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A17 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A18 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A19 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A20 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A21 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A22 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A23 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A24 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A25 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A26 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A27 1.44857 0.00000 0.00000 0.00001 0.00001 1.44858 A28 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A29 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A30 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A31 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A32 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A33 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A34 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A35 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A36 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A37 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A38 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A39 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A40 1.56845 0.00000 0.00000 0.00000 0.00000 1.56844 A41 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A42 1.28968 0.00000 0.00000 0.00000 0.00000 1.28968 A43 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A44 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A45 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A46 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A47 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A48 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A49 1.56842 0.00000 0.00000 0.00002 0.00002 1.56844 A50 1.28969 0.00000 0.00000 -0.00001 -0.00001 1.28968 A51 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A52 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A53 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A54 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A55 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A56 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A57 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58777 0.00000 0.00000 0.00000 0.00000 -0.58778 D2 2.95358 0.00000 0.00000 0.00000 0.00000 2.95357 D3 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D4 1.19961 0.00000 0.00000 -0.00001 -0.00001 1.19960 D5 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D6 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D7 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D8 -1.77241 0.00000 0.00000 -0.00001 -0.00001 -1.77242 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.97273 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D11 2.97274 0.00000 0.00000 0.00000 0.00000 2.97273 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.56219 0.00000 0.00000 0.00001 0.00001 0.56220 D14 2.72213 0.00000 0.00000 0.00001 0.00001 2.72214 D15 -1.54486 0.00000 0.00000 0.00001 0.00001 -1.54484 D16 -2.96481 0.00000 0.00000 0.00001 0.00001 -2.96480 D17 -0.80487 0.00000 0.00000 0.00001 0.00001 -0.80486 D18 1.21133 0.00000 0.00000 0.00001 0.00001 1.21134 D19 -1.19447 0.00000 0.00000 0.00001 0.00001 -1.19446 D20 0.96547 0.00000 0.00000 0.00002 0.00002 0.96548 D21 2.98167 0.00000 0.00000 0.00002 0.00002 2.98168 D22 -1.62058 0.00000 0.00000 0.00002 0.00002 -1.62057 D23 0.53935 0.00000 0.00000 0.00002 0.00002 0.53937 D24 2.55555 0.00000 0.00000 0.00002 0.00002 2.55557 D25 0.94297 0.00000 0.00000 0.00001 0.00001 0.94299 D26 -1.00403 0.00000 0.00000 0.00001 0.00001 -1.00402 D27 3.05373 0.00000 0.00000 0.00001 0.00001 3.05374 D28 1.10673 0.00000 0.00000 0.00001 0.00001 1.10674 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 2.16127 0.00000 0.00000 -0.00002 -0.00002 2.16125 D31 -2.09101 0.00000 0.00000 -0.00002 -0.00002 -2.09103 D32 -2.16123 0.00000 0.00000 -0.00002 -0.00002 -2.16125 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 2.03092 0.00000 0.00000 -0.00002 -0.00002 2.03091 D35 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09103 D36 -2.03089 0.00000 0.00000 -0.00002 -0.00002 -2.03091 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -0.56222 0.00000 0.00000 0.00001 0.00001 -0.56220 D39 2.96478 0.00000 0.00000 0.00002 0.00002 2.96480 D40 1.19444 0.00000 0.00000 0.00001 0.00001 1.19446 D41 1.62055 0.00000 0.00000 0.00001 0.00001 1.62057 D42 -2.72216 0.00000 0.00000 0.00001 0.00001 -2.72214 D43 0.80484 0.00000 0.00000 0.00002 0.00002 0.80486 D44 -0.96549 0.00000 0.00000 0.00001 0.00001 -0.96548 D45 -0.53939 0.00000 0.00000 0.00002 0.00002 -0.53937 D46 1.54483 0.00000 0.00000 0.00001 0.00001 1.54484 D47 -1.21136 0.00000 0.00000 0.00002 0.00002 -1.21134 D48 -2.98169 0.00000 0.00000 0.00001 0.00001 -2.98168 D49 -2.55559 0.00000 0.00000 0.00001 0.00001 -2.55557 D50 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D51 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D52 -2.95357 0.00000 0.00000 -0.00001 -0.00001 -2.95357 D53 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D54 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D55 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D56 -1.19959 0.00000 0.00000 -0.00001 -0.00001 -1.19960 D57 1.77243 0.00000 0.00000 -0.00001 -0.00001 1.77242 D58 -1.10675 0.00000 0.00000 0.00001 0.00001 -1.10674 D59 -3.05375 0.00000 0.00000 0.00001 0.00001 -3.05374 D60 1.00401 0.00000 0.00000 0.00001 0.00001 1.00402 D61 -0.94299 0.00000 0.00000 0.00001 0.00001 -0.94299 D62 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D63 -2.35436 0.00000 0.00000 0.00000 0.00000 -2.35436 D64 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D65 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D66 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D67 0.79739 0.00000 0.00000 0.00000 0.00000 0.79739 D68 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D69 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D70 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D71 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 0.00834 0.00000 0.00000 -0.00002 -0.00002 0.00832 D74 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 D75 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D76 -0.00830 0.00000 0.00000 -0.00002 -0.00002 -0.00832 D77 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D78 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 D79 -1.78059 0.00000 0.00000 -0.00001 -0.00001 -1.78060 D80 -1.86264 0.00000 0.00000 -0.00001 -0.00001 -1.86265 D81 -1.85432 0.00000 0.00000 -0.00002 -0.00002 -1.85434 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.64825 0.00000 0.00000 -0.00001 -0.00001 2.64825 D84 1.77230 0.00000 0.00000 -0.00002 -0.00002 1.77228 D85 1.78062 0.00000 0.00000 -0.00002 -0.00002 1.78060 D86 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D87 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D88 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D89 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D90 2.35435 0.00000 0.00000 0.00000 0.00000 2.35436 D91 -0.79740 0.00000 0.00000 0.00000 0.00000 -0.79739 D92 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D93 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D94 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D95 0.44408 0.00000 0.00000 0.00000 0.00000 0.44409 D96 0.00920 0.00000 0.00000 0.00000 0.00000 0.00921 D97 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.198333D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1624 -DE/DX = 0.0 ! ! R7 R(2,19) 2.3993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.523 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1224 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R16 R(5,17) 2.1624 -DE/DX = 0.0 ! ! R17 R(5,20) 2.3993 -DE/DX = 0.0 ! ! R18 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R19 R(8,16) 2.5608 -DE/DX = 0.0 ! ! R20 R(11,17) 2.5608 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R22 R(15,21) 1.409 -DE/DX = 0.0 ! ! R23 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R26 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R28 R(18,21) 1.409 -DE/DX = 0.0 ! ! R29 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7315 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3283 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9216 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9727 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.7504 -DE/DX = 0.0 ! ! A7 A(1,2,19) 123.7116 -DE/DX = 0.0 ! ! A8 A(3,2,8) 116.2571 -DE/DX = 0.0 ! ! A9 A(3,2,16) 94.8359 -DE/DX = 0.0 ! ! A10 A(3,2,19) 82.9975 -DE/DX = 0.0 ! ! A11 A(8,2,19) 81.6035 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.5599 -DE/DX = 0.0 ! ! A13 A(2,3,9) 110.0825 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.4561 -DE/DX = 0.0 ! ! A15 A(4,3,9) 109.9447 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.0782 -DE/DX = 0.0 ! ! A17 A(9,3,14) 106.4387 -DE/DX = 0.0 ! ! A18 A(3,4,5) 113.5599 -DE/DX = 0.0 ! ! A19 A(3,4,10) 109.9448 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.0782 -DE/DX = 0.0 ! ! A21 A(5,4,10) 110.0826 -DE/DX = 0.0 ! ! A22 A(5,4,13) 107.456 -DE/DX = 0.0 ! ! A23 A(10,4,13) 106.4387 -DE/DX = 0.0 ! ! A24 A(4,5,6) 119.9215 -DE/DX = 0.0 ! ! A25 A(4,5,11) 116.2572 -DE/DX = 0.0 ! ! A26 A(4,5,17) 94.8358 -DE/DX = 0.0 ! ! A27 A(4,5,20) 82.997 -DE/DX = 0.0 ! ! A28 A(6,5,11) 119.9729 -DE/DX = 0.0 ! ! A29 A(6,5,17) 96.7504 -DE/DX = 0.0 ! ! A30 A(6,5,20) 123.7115 -DE/DX = 0.0 ! ! A31 A(11,5,20) 81.6037 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.2163 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.3283 -DE/DX = 0.0 ! ! A34 A(5,6,12) 120.7315 -DE/DX = 0.0 ! ! A35 A(16,15,21) 109.0179 -DE/DX = 0.0 ! ! A36 A(16,15,23) 134.7615 -DE/DX = 0.0 ! ! A37 A(21,15,23) 116.2183 -DE/DX = 0.0 ! ! A38 A(2,16,15) 100.0222 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.577 -DE/DX = 0.0 ! ! A40 A(8,16,15) 89.8653 -DE/DX = 0.0 ! ! A41 A(8,16,17) 132.8032 -DE/DX = 0.0 ! ! A42 A(8,16,19) 73.8932 -DE/DX = 0.0 ! ! A43 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.5095 -DE/DX = 0.0 ! ! A45 A(17,16,19) 126.1485 -DE/DX = 0.0 ! ! A46 A(5,17,16) 107.5771 -DE/DX = 0.0 ! ! A47 A(5,17,18) 100.0213 -DE/DX = 0.0 ! ! A48 A(11,17,16) 132.8032 -DE/DX = 0.0 ! ! A49 A(11,17,18) 89.8641 -DE/DX = 0.0 ! ! A50 A(11,17,20) 73.8939 -DE/DX = 0.0 ! ! A51 A(16,17,18) 106.9986 -DE/DX = 0.0 ! ! A52 A(16,17,20) 126.1484 -DE/DX = 0.0 ! ! A53 A(18,17,20) 120.5097 -DE/DX = 0.0 ! ! A54 A(17,18,21) 109.0179 -DE/DX = 0.0 ! ! A55 A(17,18,22) 134.7616 -DE/DX = 0.0 ! ! A56 A(21,18,22) 116.2183 -DE/DX = 0.0 ! ! A57 A(15,21,18) 107.9643 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.677 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.2275 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 65.8823 -DE/DX = 0.0 ! ! D4 D(6,1,2,19) 68.7327 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 156.0386 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -1.0568 -DE/DX = 0.0 ! ! D7 D(7,1,2,16) -104.4021 -DE/DX = 0.0 ! ! D8 D(7,1,2,19) -101.5517 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) -170.3247 -DE/DX = 0.0 ! ! D11 D(7,1,6,5) 170.3252 -DE/DX = 0.0 ! ! D12 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 32.2112 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 155.9665 -DE/DX = 0.0 ! ! D15 D(1,2,3,14) -88.5138 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -169.871 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -46.1157 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) 69.404 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -68.4381 -DE/DX = 0.0 ! ! D20 D(16,2,3,9) 55.3172 -DE/DX = 0.0 ! ! D21 D(16,2,3,14) 170.8369 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -92.8527 -DE/DX = 0.0 ! ! D23 D(19,2,3,9) 30.9026 -DE/DX = 0.0 ! ! D24 D(19,2,3,14) 146.4224 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) 54.0284 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) -57.5268 -DE/DX = 0.0 ! ! D27 D(3,2,16,15) 174.9661 -DE/DX = 0.0 ! ! D28 D(3,2,16,17) 63.4109 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 123.8314 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -119.8063 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -123.8294 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0011 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.3634 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 119.8083 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.3612 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0011 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -32.2126 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 169.8692 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) 68.4367 -DE/DX = 0.0 ! ! D41 D(3,4,5,20) 92.8508 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -155.968 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 46.1138 -DE/DX = 0.0 ! ! D44 D(10,4,5,17) -55.3188 -DE/DX = 0.0 ! ! D45 D(10,4,5,20) -30.9046 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 88.5123 -DE/DX = 0.0 ! ! D47 D(13,4,5,11) -69.4059 -DE/DX = 0.0 ! ! D48 D(13,4,5,17) -170.8384 -DE/DX = 0.0 ! ! D49 D(13,4,5,20) -146.4243 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) 33.6772 -DE/DX = 0.0 ! ! D51 D(4,5,6,12) -156.0385 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -169.2269 -DE/DX = 0.0 ! ! D53 D(11,5,6,12) 1.0574 -DE/DX = 0.0 ! ! D54 D(17,5,6,1) -65.882 -DE/DX = 0.0 ! ! D55 D(17,5,6,12) 104.4023 -DE/DX = 0.0 ! ! D56 D(20,5,6,1) -68.7317 -DE/DX = 0.0 ! ! D57 D(20,5,6,12) 101.5527 -DE/DX = 0.0 ! ! D58 D(4,5,17,16) -63.412 -DE/DX = 0.0 ! ! D59 D(4,5,17,18) -174.9671 -DE/DX = 0.0 ! ! D60 D(6,5,17,16) 57.5255 -DE/DX = 0.0 ! ! D61 D(6,5,17,18) -54.0296 -DE/DX = 0.0 ! ! D62 D(21,15,16,2) -111.6814 -DE/DX = 0.0 ! ! D63 D(21,15,16,8) -134.8947 -DE/DX = 0.0 ! ! D64 D(21,15,16,17) 0.3244 -DE/DX = 0.0 ! ! D65 D(21,15,16,19) 153.9739 -DE/DX = 0.0 ! ! D66 D(23,15,16,2) 68.9005 -DE/DX = 0.0 ! ! D67 D(23,15,16,8) 45.6872 -DE/DX = 0.0 ! ! D68 D(23,15,16,17) -179.0937 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) -25.4442 -DE/DX = 0.0 ! ! D70 D(16,15,21,18) -0.5275 -DE/DX = 0.0 ! ! D71 D(23,15,21,18) 179.012 -DE/DX = 0.0 ! ! D72 D(2,16,17,5) 0.0008 -DE/DX = 0.0 ! ! D73 D(2,16,17,11) 0.4776 -DE/DX = 0.0 ! ! D74 D(2,16,17,18) 106.722 -DE/DX = 0.0 ! ! D75 D(2,16,17,20) -101.544 -DE/DX = 0.0 ! ! D76 D(8,16,17,5) -0.4753 -DE/DX = 0.0 ! ! D77 D(8,16,17,11) 0.0015 -DE/DX = 0.0 ! ! D78 D(8,16,17,18) 106.2459 -DE/DX = 0.0 ! ! D79 D(8,16,17,20) -102.0201 -DE/DX = 0.0 ! ! D80 D(15,16,17,5) -106.7214 -DE/DX = 0.0 ! ! D81 D(15,16,17,11) -106.2446 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) 151.7338 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) 101.5451 -DE/DX = 0.0 ! ! D85 D(19,16,17,11) 102.0219 -DE/DX = 0.0 ! ! D86 D(19,16,17,18) -151.7336 -DE/DX = 0.0 ! ! D87 D(19,16,17,20) 0.0004 -DE/DX = 0.0 ! ! D88 D(5,17,18,21) 111.6814 -DE/DX = 0.0 ! ! D89 D(5,17,18,22) -68.9005 -DE/DX = 0.0 ! ! D90 D(11,17,18,21) 134.8945 -DE/DX = 0.0 ! ! D91 D(11,17,18,22) -45.6875 -DE/DX = 0.0 ! ! D92 D(16,17,18,21) -0.3242 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 179.0938 -DE/DX = 0.0 ! ! D94 D(20,17,18,21) -153.974 -DE/DX = 0.0 ! ! D95 D(20,17,18,22) 25.444 -DE/DX = 0.0 ! ! D96 D(17,18,21,15) 0.5274 -DE/DX = 0.0 ! ! 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 19:58:40 2011.