Entering Link 1 = C:\G03W\l1.exe PID= 2904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=TSENDO_PRDTOPTfinally.chk ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------- TSENDO_PRDTOPTfinally --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.31618 -1.36303 0.31502 C 2.40422 -0.76096 -0.50503 H 3.38184 -1.12786 -0.08237 H 2.35266 -1.14362 -1.55901 C 2.4041 0.7615 -0.50473 H 3.38168 1.12855 -0.08214 H 2.35211 1.14455 -1.55855 C 1.31616 1.36267 0.31577 C -0.28261 0.69732 -1.04116 C -0.28284 -0.69727 -1.0414 H 0.17709 -1.36024 -1.77744 C 0.82183 -0.7056 1.42314 H 0.2837 -1.25006 2.21419 C 0.82191 0.70475 1.42349 H 0.28387 1.24882 2.21487 H 0.17779 1.36027 -1.77694 C -1.46381 -1.13893 -0.24619 O -1.94195 -2.22013 0.05558 C -1.46364 1.13911 -0.24614 O -1.94169 2.22036 0.05559 O -2.15039 0.00013 0.22009 H 1.16707 -2.44935 0.20003 H 1.16564 2.44872 0.20067 The following ModRedundant input section has been read: B 8 9 D B 1 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 calculate D2E/DX2 analytically ! ! R2 R(1,10) 2.2 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.3824 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.38 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.8449 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.1025 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.1265 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1225 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.5225 calculate D2E/DX2 analytically ! ! R10 R(2,10) 2.7408 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.6341 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.7227 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.1265 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.1225 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.4894 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.7405 calculate D2E/DX2 analytically ! ! R17 R(5,16) 2.6332 calculate D2E/DX2 analytically ! ! R18 R(7,9) 2.722 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.2 calculate D2E/DX2 analytically ! ! R20 R(8,14) 1.3799 calculate D2E/DX2 analytically ! ! R21 R(8,16) 2.3823 calculate D2E/DX2 analytically ! ! R22 R(8,19) 2.8448 calculate D2E/DX2 analytically ! ! R23 R(8,23) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.3946 calculate D2E/DX2 analytically ! ! R25 R(9,14) 2.7008 calculate D2E/DX2 analytically ! ! R26 R(9,16) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(9,19) 1.4907 calculate D2E/DX2 analytically ! ! R28 R(9,23) 2.5898 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.0922 calculate D2E/DX2 analytically ! ! R30 R(10,12) 2.7008 calculate D2E/DX2 analytically ! ! R31 R(10,17) 1.4907 calculate D2E/DX2 analytically ! ! R32 R(10,22) 2.591 calculate D2E/DX2 analytically ! ! R33 R(12,13) 1.1008 calculate D2E/DX2 analytically ! ! R34 R(12,14) 1.4103 calculate D2E/DX2 analytically ! ! R35 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R36 R(17,18) 1.2201 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.4093 calculate D2E/DX2 analytically ! ! R38 R(19,20) 1.2201 calculate D2E/DX2 analytically ! ! R39 R(19,21) 1.4094 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 120.7407 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 116.0798 calculate D2E/DX2 analytically ! ! A3 A(12,1,22) 120.3107 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.1996 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 110.2181 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 113.83 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 106.3277 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 109.0077 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 109.9431 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 109.0168 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 109.9419 calculate D2E/DX2 analytically ! ! A12 A(2,5,8) 113.8166 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 106.3311 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 107.2012 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 110.22 calculate D2E/DX2 analytically ! ! A16 A(5,8,14) 120.7578 calculate D2E/DX2 analytically ! ! A17 A(5,8,23) 116.0945 calculate D2E/DX2 analytically ! ! A18 A(14,8,23) 120.3044 calculate D2E/DX2 analytically ! ! A19 A(10,9,16) 127.3698 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 107.2372 calculate D2E/DX2 analytically ! ! A21 A(16,9,19) 120.8897 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 127.3778 calculate D2E/DX2 analytically ! ! A23 A(9,10,17) 107.2372 calculate D2E/DX2 analytically ! ! A24 A(11,10,17) 120.8829 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 121.0976 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 118.4613 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 119.6338 calculate D2E/DX2 analytically ! ! A28 A(8,14,12) 118.4639 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 121.0984 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 119.63 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 134.826 calculate D2E/DX2 analytically ! ! A32 A(10,17,21) 108.8428 calculate D2E/DX2 analytically ! ! A33 A(18,17,21) 116.3251 calculate D2E/DX2 analytically ! ! A34 A(9,19,20) 134.8259 calculate D2E/DX2 analytically ! ! A35 A(9,19,21) 108.8435 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 116.3246 calculate D2E/DX2 analytically ! ! A37 A(17,21,19) 107.8388 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 90.9501 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,4) -153.7335 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,5) -29.6761 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) -69.9324 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) 45.3839 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) 169.4414 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) -159.3302 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 30.9985 calculate D2E/DX2 analytically ! ! D9 D(22,1,12,13) 0.7479 calculate D2E/DX2 analytically ! ! D10 D(22,1,12,14) -168.9234 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 119.6184 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -124.1859 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 0.0115 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,6) 0.0113 calculate D2E/DX2 analytically ! ! D15 D(3,2,5,7) 116.207 calculate D2E/DX2 analytically ! ! D16 D(3,2,5,8) -119.5956 calculate D2E/DX2 analytically ! ! D17 D(4,2,5,6) -116.1759 calculate D2E/DX2 analytically ! ! D18 D(4,2,5,7) 0.0199 calculate D2E/DX2 analytically ! ! D19 D(4,2,5,8) 124.2172 calculate D2E/DX2 analytically ! ! D20 D(2,5,8,14) 29.667 calculate D2E/DX2 analytically ! ! D21 D(2,5,8,23) -169.3696 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,14) -90.9635 calculate D2E/DX2 analytically ! ! D23 D(6,5,8,23) 69.9999 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,14) 153.7142 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,23) -45.3223 calculate D2E/DX2 analytically ! ! D26 D(5,8,14,12) -31.0112 calculate D2E/DX2 analytically ! ! D27 D(5,8,14,15) 159.3202 calculate D2E/DX2 analytically ! ! D28 D(23,8,14,12) 168.8222 calculate D2E/DX2 analytically ! ! D29 D(23,8,14,15) -0.8465 calculate D2E/DX2 analytically ! ! D30 D(16,9,10,11) -0.0153 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,17) -155.984 calculate D2E/DX2 analytically ! ! D32 D(19,9,10,11) 155.9529 calculate D2E/DX2 analytically ! ! D33 D(19,9,10,17) -0.0157 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) -178.883 calculate D2E/DX2 analytically ! ! D35 D(10,9,19,21) 0.1541 calculate D2E/DX2 analytically ! ! D36 D(16,9,19,20) -21.04 calculate D2E/DX2 analytically ! ! D37 D(16,9,19,21) 157.9972 calculate D2E/DX2 analytically ! ! D38 D(9,10,17,18) 178.9055 calculate D2E/DX2 analytically ! ! D39 D(9,10,17,21) -0.1276 calculate D2E/DX2 analytically ! ! D40 D(11,10,17,18) 21.0579 calculate D2E/DX2 analytically ! ! D41 D(11,10,17,21) -157.9751 calculate D2E/DX2 analytically ! ! D42 D(1,12,14,8) 0.0061 calculate D2E/DX2 analytically ! ! D43 D(1,12,14,15) 169.8303 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,8) -169.8204 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,15) 0.0039 calculate D2E/DX2 analytically ! ! D46 D(10,17,21,19) 0.2236 calculate D2E/DX2 analytically ! ! D47 D(18,17,21,19) -179.0113 calculate D2E/DX2 analytically ! ! D48 D(9,19,21,17) -0.2333 calculate D2E/DX2 analytically ! ! D49 D(20,19,21,17) 179.0048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316181 -1.363033 0.315021 2 6 0 2.404217 -0.760961 -0.505031 3 1 0 3.381835 -1.127863 -0.082374 4 1 0 2.352658 -1.143617 -1.559011 5 6 0 2.404096 0.761500 -0.504725 6 1 0 3.381677 1.128554 -0.082139 7 1 0 2.352110 1.144549 -1.558547 8 6 0 1.316156 1.362672 0.315765 9 6 0 -0.282613 0.697323 -1.041161 10 6 0 -0.282845 -0.697267 -1.041397 11 1 0 0.177087 -1.360237 -1.777441 12 6 0 0.821832 -0.705597 1.423141 13 1 0 0.283699 -1.250064 2.214189 14 6 0 0.821908 0.704746 1.423489 15 1 0 0.283867 1.248821 2.214874 16 1 0 0.177787 1.360273 -1.776939 17 6 0 -1.463814 -1.138934 -0.246191 18 8 0 -1.941954 -2.220134 0.055581 19 6 0 -1.463640 1.139109 -0.246138 20 8 0 -1.941692 2.220363 0.055588 21 8 0 -2.150390 0.000127 0.220088 22 1 0 1.167073 -2.449346 0.200031 23 1 0 1.165638 2.448722 0.200669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489563 0.000000 3 H 2.116638 1.126496 0.000000 4 H 2.152771 1.122478 1.799975 0.000000 5 C 2.523724 1.522461 2.168882 2.177988 0.000000 6 H 3.260677 2.168994 2.256417 2.898757 1.126487 7 H 3.297176 2.177976 2.898841 2.288166 1.122483 8 C 2.725705 2.523371 3.260109 3.297060 1.489371 9 C 2.939462 3.103721 4.204612 3.256054 2.740490 10 C 2.200000 2.740812 3.812482 2.722688 3.104137 11 H 2.382424 2.634059 3.632859 2.197214 3.328835 12 C 1.380048 2.494967 2.999751 3.380610 2.893545 13 H 2.164630 3.482812 3.858444 4.304528 3.991863 14 C 2.397648 2.893301 3.489887 3.828178 2.494905 15 H 3.390707 3.991616 4.530274 4.924009 3.482682 16 H 3.617822 3.327819 4.396396 3.323707 2.633156 17 C 2.844917 3.895065 4.848431 4.035961 4.317316 18 O 3.378961 4.618731 5.436435 4.712695 5.300210 19 C 3.781933 4.317130 5.352066 4.636659 3.894719 20 O 4.849925 5.299955 6.290437 5.689002 4.618236 21 O 3.726168 4.674345 5.654145 4.975016 4.674225 22 H 1.102511 2.208683 2.594463 2.490937 3.512326 23 H 3.816440 3.512003 4.217062 4.172576 2.208637 6 7 8 9 10 6 H 0.000000 7 H 1.800012 0.000000 8 C 2.116487 2.152632 0.000000 9 C 3.812179 2.722033 2.200000 0.000000 10 C 4.205059 3.256181 2.939735 1.394590 0.000000 11 H 4.397446 3.324544 3.618456 2.233156 1.092166 12 C 3.490385 3.828218 2.397576 3.043151 2.700802 13 H 4.530830 4.924026 3.390630 3.835405 3.350433 14 C 2.999824 3.380456 1.379927 2.700837 3.043318 15 H 3.858388 4.304324 2.164531 3.350644 3.835586 16 H 3.631935 2.195885 2.382289 1.092173 2.233086 17 C 5.352308 4.636577 3.781806 2.323586 1.490675 18 O 6.290765 5.689067 4.849688 3.530978 2.505021 19 C 4.848103 4.035145 2.844817 1.490658 2.323573 20 O 5.435924 4.711639 3.378891 2.505006 3.530965 21 O 5.654065 4.974509 3.725939 2.359114 2.359116 22 H 4.217281 4.172887 3.816686 3.680172 2.590982 23 H 2.594929 2.490667 1.102456 2.589783 3.679413 11 12 13 14 15 11 H 0.000000 12 C 3.329861 0.000000 13 H 3.994574 1.100813 0.000000 14 C 3.863405 1.410343 2.176272 0.000000 15 H 4.770447 2.176234 2.498886 1.100816 0.000000 16 H 2.720510 3.863046 4.770135 3.329767 3.994777 17 C 2.255273 2.863325 3.019872 3.378093 3.848714 18 O 2.930824 3.435485 3.248716 4.250297 4.653006 19 C 3.359107 3.378286 3.848968 2.863574 3.020331 20 O 4.546418 4.250707 4.653579 3.435947 3.249542 21 O 3.355273 3.283212 3.385884 3.283171 3.385855 22 H 2.465081 2.157742 2.505087 3.400630 4.303032 23 H 4.404353 3.400349 4.302686 2.157520 2.504856 16 17 18 19 20 16 H 0.000000 17 C 3.359178 0.000000 18 O 4.546509 1.220114 0.000000 19 C 2.255337 2.278043 3.406513 0.000000 20 O 2.930887 3.406510 4.440497 1.220116 0.000000 21 O 3.355372 1.409348 2.236083 1.409352 2.236082 22 H 4.404576 2.972854 3.120810 4.471770 5.611726 23 H 2.464042 4.470456 5.610383 2.971166 3.119086 21 22 23 21 O 0.000000 22 H 4.123818 0.000000 23 H 4.122140 4.898068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316181 -1.363033 0.315021 2 6 0 2.404217 -0.760961 -0.505031 3 1 0 3.381835 -1.127863 -0.082374 4 1 0 2.352658 -1.143617 -1.559011 5 6 0 2.404096 0.761500 -0.504725 6 1 0 3.381677 1.128554 -0.082139 7 1 0 2.352110 1.144549 -1.558547 8 6 0 1.316156 1.362672 0.315765 9 6 0 -0.282613 0.697323 -1.041161 10 6 0 -0.282845 -0.697267 -1.041397 11 1 0 0.177087 -1.360237 -1.777441 12 6 0 0.821832 -0.705597 1.423141 13 1 0 0.283699 -1.250064 2.214189 14 6 0 0.821908 0.704746 1.423489 15 1 0 0.283867 1.248821 2.214874 16 1 0 0.177787 1.360273 -1.776939 17 6 0 -1.463814 -1.138934 -0.246191 18 8 0 -1.941954 -2.220134 0.055581 19 6 0 -1.463640 1.139109 -0.246138 20 8 0 -1.941692 2.220363 0.055588 21 8 0 -2.150390 0.000127 0.220088 22 1 0 1.167073 -2.449346 0.200031 23 1 0 1.165638 2.448722 0.200669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582359 0.8607954 0.6515751 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8699497894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 24.930850 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.918D-01 DiagD=T ESCF= 0.734967 Diff=-0.242D+02 RMSDP= 0.807D-02. It= 3 PL= 0.383D-01 DiagD=F ESCF= -1.116940 Diff=-0.185D+01 RMSDP= 0.470D-02. It= 4 PL= 0.777D-02 DiagD=F ESCF= -1.553822 Diff=-0.437D+00 RMSDP= 0.843D-03. It= 5 PL= 0.287D-02 DiagD=F ESCF= -1.420381 Diff= 0.133D+00 RMSDP= 0.475D-03. It= 6 PL= 0.169D-02 DiagD=F ESCF= -1.424361 Diff=-0.398D-02 RMSDP= 0.675D-03. It= 7 PL= 0.462D-03 DiagD=F ESCF= -1.429581 Diff=-0.522D-02 RMSDP= 0.140D-03. It= 8 PL= 0.271D-03 DiagD=F ESCF= -1.427549 Diff= 0.203D-02 RMSDP= 0.995D-04. 3-point extrapolation. It= 9 PL= 0.182D-03 DiagD=F ESCF= -1.427703 Diff=-0.154D-03 RMSDP= 0.216D-03. It= 10 PL= 0.659D-03 DiagD=F ESCF= -1.427809 Diff=-0.106D-03 RMSDP= 0.120D-03. It= 11 PL= 0.210D-03 DiagD=F ESCF= -1.427609 Diff= 0.200D-03 RMSDP= 0.900D-04. It= 12 PL= 0.154D-03 DiagD=F ESCF= -1.427735 Diff=-0.126D-03 RMSDP= 0.235D-03. It= 13 PL= 0.213D-04 DiagD=F ESCF= -1.428242 Diff=-0.506D-03 RMSDP= 0.615D-05. It= 14 PL= 0.237D-04 DiagD=F ESCF= -1.427882 Diff= 0.360D-03 RMSDP= 0.332D-05. It= 15 PL= 0.880D-05 DiagD=F ESCF= -1.427882 Diff=-0.162D-06 RMSDP= 0.246D-05. It= 16 PL= 0.244D-05 DiagD=F ESCF= -1.427882 Diff=-0.809D-07 RMSDP= 0.907D-06. It= 17 PL= 0.179D-05 DiagD=F ESCF= -1.427882 Diff= 0.687D-08 RMSDP= 0.658D-06. 3-point extrapolation. It= 18 PL= 0.127D-05 DiagD=F ESCF= -1.427882 Diff=-0.675D-08 RMSDP= 0.147D-05. It= 19 PL= 0.463D-05 DiagD=F ESCF= -1.427882 Diff=-0.435D-08 RMSDP= 0.789D-06. It= 20 PL= 0.138D-05 DiagD=F ESCF= -1.427882 Diff= 0.826D-08 RMSDP= 0.589D-06. It= 21 PL= 0.105D-05 DiagD=F ESCF= -1.427882 Diff=-0.548D-08 RMSDP= 0.145D-05. It= 22 PL= 0.233D-06 DiagD=F ESCF= -1.427882 Diff=-0.197D-07 RMSDP= 0.610D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 53 J= 49 Difference= 1.6786924059D-04 Max difference between analytic and numerical forces: I= 59 Difference= 1.1687738000D-04 Energy= -0.052474727185 NIter= 23. Dipole moment= 2.221097 -0.000275 -0.801853 ********************************************************************** 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 -- -1.55541 -1.45833 -1.44327 -1.36881 -1.23463 Alpha occ. eigenvalues -- -1.19124 -1.18531 -0.97061 -0.89564 -0.86708 Alpha occ. eigenvalues -- -0.83307 -0.81393 -0.68211 -0.66113 -0.64650 Alpha occ. eigenvalues -- -0.64450 -0.63033 -0.60005 -0.58856 -0.57215 Alpha occ. eigenvalues -- -0.55347 -0.54821 -0.54303 -0.53068 -0.52260 Alpha occ. eigenvalues -- -0.47831 -0.47232 -0.45792 -0.45408 -0.44481 Alpha occ. eigenvalues -- -0.43102 -0.42489 -0.37134 -0.34395 Alpha virt. eigenvalues -- -0.03720 -0.01907 0.03059 0.05420 0.06703 Alpha virt. eigenvalues -- 0.06768 0.09047 0.10410 0.11490 0.11691 Alpha virt. eigenvalues -- 0.11831 0.12959 0.13626 0.13842 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15078 0.15318 0.15492 Alpha virt. eigenvalues -- 0.16057 0.16378 0.17800 0.18486 0.19342 Alpha virt. eigenvalues -- 0.19600 0.22729 0.23058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.099744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138284 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.900412 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.911489 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138254 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900386 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.911484 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.099668 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.198939 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.198780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.822578 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149899 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847827 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149950 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847835 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678432 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.261911 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678414 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.261924 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861436 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861452 Mulliken atomic charges: 1 1 C -0.099744 2 C -0.138284 3 H 0.099588 4 H 0.088511 5 C -0.138254 6 H 0.099614 7 H 0.088516 8 C -0.099668 9 C -0.198939 10 C -0.198780 11 H 0.177422 12 C -0.149899 13 H 0.152173 14 C -0.149950 15 H 0.152165 16 H 0.177414 17 C 0.321568 18 O -0.261911 19 C 0.321586 20 O -0.261924 21 O -0.258313 22 H 0.138564 23 H 0.138548 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038820 2 C 0.049814 3 H 0.000000 4 H 0.000000 5 C 0.049876 6 H 0.000000 7 H 0.000000 8 C 0.038880 9 C -0.021525 10 C -0.021358 11 H 0.000000 12 C 0.002274 13 H 0.000000 14 C 0.002215 15 H 0.000000 16 H 0.000000 17 C 0.321568 18 O -0.261911 19 C 0.321586 20 O -0.261924 21 O -0.258313 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.112863 2 C -0.036167 3 H 0.050163 4 H 0.035040 5 C -0.036172 6 H 0.050213 7 H 0.035051 8 C -0.112677 9 C -0.124460 10 C -0.124098 11 H 0.125483 12 C -0.191773 13 H 0.145579 14 C -0.191902 15 H 0.145591 16 H 0.125494 17 C 1.108509 18 O -0.705398 19 C 1.108610 20 O -0.705447 21 O -0.800759 22 H 0.106208 23 H 0.106178 Sum of APT charges= 0.00040 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006655 2 C 0.049036 3 H 0.000000 4 H 0.000000 5 C 0.049092 6 H 0.000000 7 H 0.000000 8 C -0.006500 9 C 0.001034 10 C 0.001385 11 H 0.000000 12 C -0.046195 13 H 0.000000 14 C -0.046311 15 H 0.000000 16 H 0.000000 17 C 1.108509 18 O -0.705398 19 C 1.108610 20 O -0.705447 21 O -0.800759 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008229718 -0.003337563 0.006974202 2 6 -0.000031480 -0.000036648 0.000022150 3 1 -0.000004726 -0.000002304 0.000003213 4 1 -0.000010987 0.000003697 0.000002702 5 6 0.000013810 -0.000042011 -0.000017895 6 1 0.000007395 -0.000007591 -0.000002306 7 1 0.000006988 -0.000001338 -0.000000100 8 6 0.008106685 0.003450635 0.006905949 9 6 -0.008192913 -0.003486092 -0.006965704 10 6 -0.008156223 0.003465350 -0.006912504 11 1 0.000006568 0.000002104 0.000020759 12 6 0.000029346 -0.000027091 -0.000062263 13 1 0.000004621 0.000001308 -0.000000186 14 6 -0.000036574 -0.000057655 0.000045714 15 1 -0.000003471 0.000000503 -0.000000989 16 1 -0.000018056 0.000001695 0.000014335 17 6 0.000006126 0.000020638 -0.000019457 18 8 0.000001076 0.000005628 0.000001345 19 6 0.000016581 -0.000015812 -0.000001067 20 8 0.000002878 -0.000006852 -0.000000520 21 8 0.000002617 0.000000285 0.000006263 22 1 -0.000019749 0.000030313 -0.000022098 23 1 0.000039766 0.000038800 0.000008457 ------------------------------------------------------------------- Cartesian Forces: Max 0.008229718 RMS 0.002710588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003530269 RMS 0.000796543 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02437 0.00130 0.00727 0.00763 0.00796 Eigenvalues --- 0.00954 0.01111 0.01203 0.01261 0.01383 Eigenvalues --- 0.01496 0.01704 0.01940 0.02054 0.02452 Eigenvalues --- 0.02668 0.02984 0.03317 0.03749 0.04181 Eigenvalues --- 0.04405 0.04514 0.05445 0.07061 0.07628 Eigenvalues --- 0.08465 0.08470 0.08738 0.09636 0.10688 Eigenvalues --- 0.10798 0.11228 0.11267 0.12342 0.14347 Eigenvalues --- 0.16693 0.17135 0.17138 0.21791 0.28561 Eigenvalues --- 0.30398 0.30776 0.31316 0.31436 0.31948 Eigenvalues --- 0.32522 0.33853 0.34468 0.35474 0.36259 Eigenvalues --- 0.36394 0.37994 0.39112 0.39561 0.39652 Eigenvalues --- 0.40856 0.43993 0.49863 0.58281 0.63117 Eigenvalues --- 0.67560 1.17507 1.186811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01226 0.35973 0.10306 -0.08188 0.15954 R6 R7 R8 R9 R10 1 -0.00844 0.00161 -0.00012 0.00252 0.16333 R11 R12 R13 R14 R15 1 -0.02437 0.02804 0.00161 -0.00012 -0.01222 R16 R17 R18 R19 R20 1 0.16328 -0.02429 0.02796 0.35945 -0.08181 R21 R22 R23 R24 R25 1 0.10294 0.15937 -0.00840 -0.09122 0.13551 R26 R27 R28 R29 R30 1 -0.00665 0.00505 0.22876 -0.00666 0.13557 R31 R32 R33 R34 R35 1 0.00503 0.22923 0.00060 0.08656 0.00059 R36 R37 R38 R39 A1 1 -0.00299 0.00344 -0.00299 0.00342 0.03408 A2 A3 A4 A5 A6 1 0.00038 0.02308 -0.01164 0.00146 0.01645 A7 A8 A9 A10 A11 1 0.00054 -0.00920 0.00086 -0.00920 0.00085 A12 A13 A14 A15 A16 1 0.01647 0.00053 -0.01163 0.00146 0.03404 A17 A18 A19 A20 A21 1 0.00026 0.02298 0.05343 0.01506 0.01317 A22 A23 A24 A25 A26 1 0.05345 0.01506 0.01317 0.01848 0.01502 A27 A28 A29 A30 A31 1 -0.03360 0.01502 0.01847 -0.03359 0.00484 A32 A33 A34 A35 A36 1 -0.01089 0.00611 0.00482 -0.01088 0.00612 A37 D1 D2 D3 D4 1 -0.00812 0.12296 0.11791 0.13241 -0.06650 D5 D6 D7 D8 D9 1 -0.07156 -0.05705 -0.14326 -0.13912 0.05002 D10 D11 D12 D13 D14 1 0.05416 -0.01062 -0.01478 -0.00003 -0.00001 D15 D16 D17 D18 D19 1 -0.00417 0.01058 0.00414 -0.00002 0.01473 D20 D21 D22 D23 D24 1 -0.13240 0.05708 -0.12297 0.06651 -0.11791 D25 D26 D27 D28 D29 1 0.07157 0.13917 0.14331 -0.05410 -0.04997 D30 D31 D32 D33 D34 1 0.00009 -0.20750 0.20760 0.00001 -0.03471 D35 D36 D37 D38 D39 1 -0.03025 0.16821 0.17267 0.03473 0.03024 D40 D41 D42 D43 D44 1 -0.16824 -0.17272 0.00000 0.00136 -0.00135 D45 D46 D47 D48 D49 1 0.00000 -0.04909 -0.05266 0.04910 0.05265 RFO step: Lambda0=2.445198352D-03 Lambda=-4.24331329D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.01935006 RMS(Int)= 0.00052880 Iteration 2 RMS(Cart)= 0.00051570 RMS(Int)= 0.00028503 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81487 -0.00084 0.00000 0.00167 0.00159 2.81646 R2 4.15740 0.00353 0.00000 -0.07762 -0.07774 4.07966 R3 4.50213 0.00163 0.00000 0.02677 0.02653 4.52866 R4 2.60791 -0.00096 0.00000 0.02176 0.02161 2.62952 R5 5.37611 0.00142 0.00000 -0.03775 -0.03779 5.33833 R6 2.08344 -0.00103 0.00000 -0.00040 -0.00031 2.08313 R7 2.12877 0.00000 0.00000 -0.00066 -0.00066 2.12811 R8 2.12118 -0.00001 0.00000 -0.00019 -0.00019 2.12098 R9 2.87704 0.00046 0.00000 0.00097 0.00107 2.87810 R10 5.17938 0.00141 0.00000 -0.03416 -0.03414 5.14524 R11 4.97765 0.00021 0.00000 0.05000 0.05018 5.02783 R12 5.14513 0.00002 0.00000 -0.01065 -0.01062 5.13451 R13 2.12875 0.00000 0.00000 -0.00064 -0.00064 2.12811 R14 2.12119 -0.00001 0.00000 -0.00020 -0.00020 2.12098 R15 2.81450 -0.00074 0.00000 0.00197 0.00189 2.81640 R16 5.17878 0.00142 0.00000 -0.03362 -0.03360 5.14518 R17 4.97594 0.00025 0.00000 0.05130 0.05147 5.02741 R18 5.14390 0.00004 0.00000 -0.00974 -0.00971 5.13418 R19 4.15740 0.00351 0.00000 -0.07735 -0.07747 4.07993 R20 2.60768 -0.00085 0.00000 0.02193 0.02178 2.62947 R21 4.50187 0.00162 0.00000 0.02705 0.02680 4.52867 R22 5.37592 0.00139 0.00000 -0.03735 -0.03739 5.33854 R23 2.08334 -0.00100 0.00000 -0.00031 -0.00023 2.08311 R24 2.63539 -0.00113 0.00000 0.02355 0.02364 2.65904 R25 5.10384 0.00196 0.00000 0.00701 0.00733 5.11117 R26 2.06391 -0.00067 0.00000 0.00100 0.00109 2.06499 R27 2.81693 -0.00094 0.00000 -0.00309 -0.00299 2.81395 R28 4.89398 0.00190 0.00000 -0.06478 -0.06493 4.82905 R29 2.06389 -0.00067 0.00000 0.00102 0.00110 2.06500 R30 5.10378 0.00192 0.00000 0.00696 0.00727 5.11104 R31 2.81697 -0.00096 0.00000 -0.00310 -0.00299 2.81397 R32 4.89625 0.00186 0.00000 -0.06706 -0.06721 4.82903 R33 2.08023 0.00000 0.00000 -0.00028 -0.00028 2.07995 R34 2.66516 0.00047 0.00000 -0.02292 -0.02284 2.64232 R35 2.08024 0.00000 0.00000 -0.00028 -0.00028 2.07996 R36 2.30568 -0.00001 0.00000 0.00081 0.00081 2.30649 R37 2.66328 0.00006 0.00000 -0.00053 -0.00075 2.66253 R38 2.30569 -0.00001 0.00000 0.00081 0.00081 2.30649 R39 2.66329 0.00006 0.00000 -0.00053 -0.00075 2.66254 A1 2.10732 -0.00010 0.00000 -0.01297 -0.01362 2.09370 A2 2.02597 0.00025 0.00000 0.00303 0.00272 2.02869 A3 2.09982 0.00024 0.00000 -0.00519 -0.00542 2.09440 A4 1.87099 -0.00006 0.00000 0.00399 0.00408 1.87506 A5 1.92367 -0.00008 0.00000 -0.00173 -0.00168 1.92199 A6 1.98671 0.00021 0.00000 -0.00505 -0.00529 1.98142 A7 1.85577 0.00004 0.00000 0.00193 0.00191 1.85767 A8 1.90254 -0.00013 0.00000 0.00104 0.00099 1.90353 A9 1.91887 0.00002 0.00000 0.00041 0.00059 1.91946 A10 1.90270 -0.00016 0.00000 0.00090 0.00084 1.90355 A11 1.91885 0.00003 0.00000 0.00044 0.00062 1.91947 A12 1.98647 0.00022 0.00000 -0.00485 -0.00509 1.98139 A13 1.85583 0.00004 0.00000 0.00187 0.00185 1.85768 A14 1.87101 -0.00005 0.00000 0.00398 0.00406 1.87507 A15 1.92370 -0.00010 0.00000 -0.00176 -0.00172 1.92199 A16 2.10762 -0.00017 0.00000 -0.01320 -0.01385 2.09377 A17 2.02623 0.00027 0.00000 0.00284 0.00251 2.02874 A18 2.09971 0.00029 0.00000 -0.00506 -0.00532 2.09439 A19 2.22302 0.00010 0.00000 -0.01978 -0.02100 2.20203 A20 1.87164 0.00028 0.00000 -0.00364 -0.00377 1.86787 A21 2.10992 0.00010 0.00000 -0.00522 -0.00652 2.10340 A22 2.22316 0.00010 0.00000 -0.01992 -0.02113 2.20203 A23 1.87164 0.00028 0.00000 -0.00365 -0.00378 1.86786 A24 2.10980 0.00009 0.00000 -0.00513 -0.00644 2.10336 A25 2.11355 -0.00015 0.00000 -0.00582 -0.00572 2.10783 A26 2.06754 0.00030 0.00000 -0.00455 -0.00477 2.06277 A27 2.08800 -0.00013 0.00000 0.01110 0.01122 2.09922 A28 2.06758 0.00028 0.00000 -0.00459 -0.00480 2.06279 A29 2.11357 -0.00014 0.00000 -0.00583 -0.00573 2.10783 A30 2.08794 -0.00012 0.00000 0.01115 0.01127 2.09921 A31 2.35316 0.00010 0.00000 -0.00072 -0.00082 2.35233 A32 1.89967 -0.00019 0.00000 0.00268 0.00287 1.90254 A33 2.03026 0.00010 0.00000 -0.00188 -0.00198 2.02827 A34 2.35316 0.00009 0.00000 -0.00071 -0.00081 2.35234 A35 1.89968 -0.00019 0.00000 0.00267 0.00286 1.90254 A36 2.03025 0.00010 0.00000 -0.00188 -0.00198 2.02826 A37 1.88214 -0.00018 0.00000 0.00190 0.00177 1.88392 D1 1.58738 0.00073 0.00000 -0.04448 -0.04439 1.54299 D2 -2.68316 0.00069 0.00000 -0.04088 -0.04074 -2.72390 D3 -0.51795 0.00081 0.00000 -0.04544 -0.04517 -0.56311 D4 -1.22055 -0.00058 0.00000 0.00509 0.00511 -1.21544 D5 0.79210 -0.00062 0.00000 0.00869 0.00875 0.80085 D6 2.95731 -0.00050 0.00000 0.00413 0.00433 2.96164 D7 -2.78084 -0.00071 0.00000 0.05365 0.05347 -2.72737 D8 0.54103 -0.00081 0.00000 0.04785 0.04762 0.58865 D9 0.01305 0.00065 0.00000 0.00347 0.00356 0.01661 D10 -2.94827 0.00055 0.00000 -0.00233 -0.00229 -2.95056 D11 2.08773 -0.00003 0.00000 0.00248 0.00238 2.09011 D12 -2.16745 -0.00006 0.00000 0.00550 0.00544 -2.16201 D13 0.00020 0.00000 0.00000 -0.00007 -0.00007 0.00013 D14 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00013 D15 2.02820 -0.00003 0.00000 0.00295 0.00300 2.03120 D16 -2.08734 0.00003 0.00000 -0.00261 -0.00251 -2.08985 D17 -2.02765 0.00003 0.00000 -0.00321 -0.00326 -2.03091 D18 0.00035 -0.00001 0.00000 -0.00020 -0.00020 0.00015 D19 2.16800 0.00005 0.00000 -0.00576 -0.00571 2.16229 D20 0.51779 -0.00083 0.00000 0.04543 0.04516 0.56294 D21 -2.95606 0.00049 0.00000 -0.00528 -0.00547 -2.96153 D22 -1.58761 -0.00073 0.00000 0.04454 0.04444 -1.54317 D23 1.22173 0.00058 0.00000 -0.00617 -0.00618 1.21555 D24 2.68282 -0.00070 0.00000 0.04103 0.04089 2.72371 D25 -0.79102 0.00061 0.00000 -0.00968 -0.00974 -0.80076 D26 -0.54125 0.00084 0.00000 -0.04764 -0.04740 -0.58865 D27 2.78066 0.00073 0.00000 -0.05350 -0.05330 2.72736 D28 2.94650 -0.00052 0.00000 0.00379 0.00375 2.95025 D29 -0.01477 -0.00063 0.00000 -0.00207 -0.00215 -0.01693 D30 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00016 D31 -2.72243 -0.00124 0.00000 0.07302 0.07238 -2.65005 D32 2.72189 0.00124 0.00000 -0.07270 -0.07205 2.64984 D33 -0.00027 0.00000 0.00000 0.00023 0.00023 -0.00005 D34 -3.12210 -0.00039 0.00000 -0.00360 -0.00356 -3.12566 D35 0.00269 -0.00016 0.00000 0.00287 0.00288 0.00557 D36 -0.36722 0.00075 0.00000 -0.07497 -0.07505 -0.44227 D37 2.75757 0.00098 0.00000 -0.06850 -0.06861 2.68896 D38 3.12249 0.00039 0.00000 0.00328 0.00324 3.12573 D39 -0.00223 0.00016 0.00000 -0.00325 -0.00326 -0.00549 D40 0.36753 -0.00075 0.00000 0.07481 0.07490 0.44243 D41 -2.75719 -0.00098 0.00000 0.06828 0.06840 -2.68879 D42 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D43 2.96410 0.00011 0.00000 0.00391 0.00400 2.96810 D44 -2.96392 -0.00010 0.00000 -0.00403 -0.00411 -2.96804 D45 0.00007 0.00001 0.00000 -0.00004 -0.00003 0.00004 D46 0.00390 -0.00027 0.00000 0.00504 0.00507 0.00898 D47 -3.12434 -0.00045 0.00000 -0.00013 -0.00007 -3.12441 D48 -0.00407 0.00027 0.00000 -0.00490 -0.00493 -0.00901 D49 3.12422 0.00045 0.00000 0.00022 0.00017 3.12439 Item Value Threshold Converged? Maximum Force 0.003530 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.082698 0.001800 NO RMS Displacement 0.019508 0.001200 NO Predicted change in Energy= 1.070363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297703 -1.356469 0.303260 2 6 0 2.401525 -0.761354 -0.502174 3 1 0 3.372895 -1.129205 -0.067048 4 1 0 2.360368 -1.144646 -1.556270 5 6 0 2.401452 0.761671 -0.501940 6 1 0 3.372839 1.129499 -0.066833 7 1 0 2.360099 1.145287 -1.555912 8 6 0 1.297685 1.356379 0.303811 9 6 0 -0.268747 0.703628 -1.030921 10 6 0 -0.268713 -0.703474 -1.031143 11 1 0 0.156659 -1.348216 -1.804104 12 6 0 0.833644 -0.699394 1.438657 13 1 0 0.327461 -1.254472 2.243100 14 6 0 0.833659 0.698863 1.438929 15 1 0 0.327511 1.253623 2.243616 16 1 0 0.156720 1.348633 -1.803607 17 6 0 -1.462851 -1.139504 -0.255707 18 8 0 -1.947084 -2.219544 0.042220 19 6 0 -1.462927 1.139370 -0.255412 20 8 0 -1.947254 2.219293 0.042786 21 8 0 -2.153907 -0.000153 0.201964 22 1 0 1.146199 -2.442933 0.194599 23 1 0 1.145934 2.442829 0.195472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490405 0.000000 3 H 2.120189 1.126147 0.000000 4 H 2.152203 1.122375 1.800898 0.000000 5 C 2.520541 1.523025 2.169849 2.178840 0.000000 6 H 3.259324 2.169861 2.258704 2.900906 1.126147 7 H 3.293021 2.178844 2.900998 2.289934 1.122376 8 C 2.712848 2.520489 3.259165 3.293072 1.490373 9 C 2.911666 3.091294 4.189258 3.256433 2.722710 10 C 2.158863 2.722743 3.791047 2.717068 3.091357 11 H 2.396462 2.660612 3.661899 2.226925 3.344600 12 C 1.391483 2.495779 2.983233 3.390977 2.891133 13 H 2.171349 3.475836 3.824546 4.310451 3.987671 14 C 2.393632 2.891076 3.472394 3.834135 2.495775 15 H 3.393941 3.987610 4.504598 4.931870 3.475820 16 H 3.613628 3.344387 4.415779 3.336718 2.660391 17 C 2.824920 3.890649 4.839436 4.038378 4.313692 18 O 3.367741 4.618775 5.431663 4.718551 5.300332 19 C 3.763297 4.313657 5.344819 4.639671 3.890612 20 O 4.835666 5.300295 6.287169 5.694618 4.618726 21 O 3.709914 4.671959 5.647359 4.977945 4.671954 22 H 1.102345 2.211118 2.598561 2.495054 3.511455 23 H 3.803856 3.511412 4.217547 4.172941 2.211109 6 7 8 9 10 6 H 0.000000 7 H 1.800902 0.000000 8 C 2.120168 2.152174 0.000000 9 C 3.791039 2.716893 2.159005 0.000000 10 C 4.189341 3.256371 2.911820 1.407102 0.000000 11 H 4.415992 3.336810 3.613872 2.233572 1.092749 12 C 3.472587 3.834104 2.393619 3.046728 2.704648 13 H 4.504824 4.931831 3.393924 3.861196 3.373380 14 C 2.983320 3.390927 1.391453 2.704715 3.046807 15 H 3.824605 4.310402 2.171322 3.373515 3.861316 16 H 3.661669 2.226563 2.396470 1.092747 2.233570 17 C 5.344899 4.639585 3.763383 2.328943 1.489090 18 O 6.287254 5.694553 4.835719 3.537426 2.503499 19 C 4.839452 4.038176 2.825032 1.489077 2.328944 20 O 5.431672 4.718327 3.367846 2.503492 3.537427 21 O 5.647414 4.977792 3.709992 2.359903 2.359909 22 H 4.217646 4.172909 3.803899 3.661259 2.555413 23 H 2.598605 2.495027 1.102335 2.555422 3.661289 11 12 13 14 15 11 H 0.000000 12 C 3.375615 0.000000 13 H 4.051891 1.100665 0.000000 14 C 3.894371 1.398257 2.172198 0.000000 15 H 4.814851 2.172190 2.508096 1.100666 0.000000 16 H 2.696849 3.894215 4.814680 3.375572 4.051938 17 C 2.250313 2.887639 3.076113 3.394900 3.896033 18 O 2.931529 3.463140 3.308896 4.266196 4.699236 19 C 3.348072 3.394873 3.895964 2.887759 3.076339 20 O 4.534817 4.266215 4.699230 3.463294 3.309188 21 O 3.343695 3.308143 3.449165 3.308211 3.449309 22 H 2.484433 2.164555 2.505820 3.393659 4.305026 23 H 4.398749 3.393612 4.304965 2.164514 2.505778 16 17 18 19 20 16 H 0.000000 17 C 3.348109 0.000000 18 O 4.534860 1.220544 0.000000 19 C 2.250323 2.278874 3.406654 0.000000 20 O 2.931539 3.406650 4.438837 1.220544 0.000000 21 O 3.343730 1.408950 2.234723 1.408956 2.234723 22 H 4.398621 2.951075 3.105080 4.454542 5.597219 23 H 2.484376 4.454485 5.597139 2.951010 3.105011 21 22 23 21 O 0.000000 22 H 4.105841 0.000000 23 H 4.105747 4.885763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299978 -1.356457 0.297871 2 6 0 2.398793 -0.761521 -0.514512 3 1 0 3.372835 -1.129370 -0.085400 4 1 0 2.351042 -1.144958 -1.568277 5 6 0 2.398812 0.761504 -0.514491 6 1 0 3.372915 1.129334 -0.085501 7 1 0 2.350911 1.144975 -1.568239 8 6 0 1.300127 1.356391 0.298043 9 6 0 -0.274636 0.703549 -1.026804 10 6 0 -0.274688 -0.703553 -1.026830 11 1 0 0.145818 -1.348428 -1.802338 12 6 0 0.843047 -0.699195 1.436048 13 1 0 0.341856 -1.254130 2.243710 14 6 0 0.843148 0.699062 1.436125 15 1 0 0.342059 1.253965 2.243874 16 1 0 0.146043 1.348420 -1.802218 17 6 0 -1.463994 -1.139403 -0.243902 18 8 0 -1.946425 -2.219371 0.057189 19 6 0 -1.463932 1.139471 -0.243926 20 8 0 -1.946326 2.219466 0.057134 21 8 0 -2.152115 0.000054 0.217908 22 1 0 1.147735 -2.442927 0.190309 23 1 0 1.147767 2.442836 0.190500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581825 0.8604396 0.6523786 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8491363669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.542721 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.399306 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.294111 Diff=-0.895D+00 RMSDP= 0.254D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.440274 Diff=-0.146D+00 RMSDP= 0.440D-03. It= 5 PL= 0.139D-02 DiagD=F ESCF= -1.400633 Diff= 0.396D-01 RMSDP= 0.281D-03. It= 6 PL= 0.620D-03 DiagD=F ESCF= -1.402015 Diff=-0.138D-02 RMSDP= 0.395D-03. It= 7 PL= 0.191D-03 DiagD=F ESCF= -1.403849 Diff=-0.183D-02 RMSDP= 0.975D-04. It= 8 PL= 0.149D-03 DiagD=F ESCF= -1.403256 Diff= 0.593D-03 RMSDP= 0.736D-04. 3-point extrapolation. It= 9 PL= 0.114D-03 DiagD=F ESCF= -1.403342 Diff=-0.857D-04 RMSDP= 0.213D-03. It= 10 PL= 0.494D-03 DiagD=F ESCF= -1.403371 Diff=-0.293D-04 RMSDP= 0.833D-04. It= 11 PL= 0.126D-03 DiagD=F ESCF= -1.403311 Diff= 0.601D-04 RMSDP= 0.626D-04. It= 12 PL= 0.965D-04 DiagD=F ESCF= -1.403373 Diff=-0.619D-04 RMSDP= 0.194D-03. It= 13 PL= 0.913D-05 DiagD=F ESCF= -1.403713 Diff=-0.339D-03 RMSDP= 0.143D-05. It= 14 PL= 0.654D-05 DiagD=F ESCF= -1.403455 Diff= 0.258D-03 RMSDP= 0.985D-06. It= 15 PL= 0.362D-05 DiagD=F ESCF= -1.403455 Diff=-0.167D-07 RMSDP= 0.126D-05. It= 16 PL= 0.141D-05 DiagD=F ESCF= -1.403455 Diff=-0.184D-07 RMSDP= 0.193D-06. It= 17 PL= 0.756D-06 DiagD=F ESCF= -1.403455 Diff= 0.864D-08 RMSDP= 0.134D-06. It= 18 PL= 0.553D-06 DiagD=F ESCF= -1.403455 Diff=-0.245D-09 RMSDP= 0.276D-06. It= 19 PL= 0.538D-07 DiagD=F ESCF= -1.403455 Diff=-0.873D-09 RMSDP= 0.279D-07. Energy= -0.051577023375 NIter= 20. Dipole moment= 2.298140 -0.000096 -0.759475 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645861 -0.001064308 -0.001240735 2 6 0.000433403 0.000079262 0.000050401 3 1 0.000028870 0.000009220 -0.000041711 4 1 -0.000007803 0.000026833 0.000005673 5 6 0.000442357 -0.000090492 0.000045742 6 1 0.000030310 -0.000010316 -0.000042461 7 1 -0.000004196 -0.000026808 0.000004761 8 6 0.000627794 0.001079613 -0.001255563 9 6 -0.000196795 0.001388348 -0.000120127 10 6 -0.000194510 -0.001387755 -0.000112876 11 1 -0.000055996 -0.000118552 -0.000222143 12 6 -0.000767019 0.001561454 0.001351536 13 1 0.000139194 0.000001050 0.000092476 14 6 -0.000779491 -0.001576515 0.001371850 15 1 0.000137145 -0.000000909 0.000092189 16 1 -0.000061998 0.000118903 -0.000223978 17 6 -0.000335787 -0.000190704 -0.000010376 18 8 0.000026951 0.000002950 0.000003586 19 6 -0.000333310 0.000191633 -0.000005789 20 8 0.000027128 -0.000003315 0.000003095 21 8 -0.000028053 0.000000080 0.000052585 22 1 0.000109522 -0.000153786 0.000099677 23 1 0.000116422 0.000164114 0.000102192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576515 RMS 0.000551794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001613164 RMS 0.000272279 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03241 0.00130 0.00736 0.00763 0.00796 Eigenvalues --- 0.00955 0.01125 0.01261 0.01310 0.01383 Eigenvalues --- 0.01495 0.01704 0.01940 0.02075 0.02447 Eigenvalues --- 0.02668 0.02984 0.03316 0.03748 0.04181 Eigenvalues --- 0.04403 0.04514 0.05443 0.07048 0.07614 Eigenvalues --- 0.08462 0.08464 0.08737 0.09634 0.10678 Eigenvalues --- 0.10785 0.11219 0.11265 0.12342 0.14342 Eigenvalues --- 0.16684 0.17128 0.17136 0.21787 0.28544 Eigenvalues --- 0.30394 0.30772 0.31315 0.31434 0.31946 Eigenvalues --- 0.32520 0.33852 0.34450 0.35473 0.36256 Eigenvalues --- 0.36379 0.37978 0.39106 0.39547 0.39651 Eigenvalues --- 0.40684 0.43985 0.49845 0.58261 0.63112 Eigenvalues --- 0.67443 1.17507 1.186811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01315 0.36020 0.10478 -0.09157 0.14977 R6 R7 R8 R9 R10 1 -0.01009 0.00162 0.00007 0.00292 0.15618 R11 R12 R13 R14 R15 1 -0.03160 0.02112 0.00162 0.00007 -0.01314 R16 R17 R18 R19 R20 1 0.15606 -0.03176 0.02095 0.36002 -0.09154 R21 R22 R23 R24 R25 1 0.10463 0.14963 -0.01007 -0.10202 0.13250 R26 R27 R28 R29 R30 1 -0.00865 0.00329 0.22277 -0.00866 0.13254 R31 R32 R33 R34 R35 1 0.00328 0.22321 0.00078 0.09373 0.00077 R36 R37 R38 R39 A1 1 -0.00302 0.00473 -0.00302 0.00472 0.03996 A2 A3 A4 A5 A6 1 0.00206 0.02572 -0.01292 0.00287 0.01649 A7 A8 A9 A10 A11 1 0.00027 -0.00845 0.00028 -0.00846 0.00028 A12 A13 A14 A15 A16 1 0.01648 0.00027 -0.01291 0.00287 0.03995 A17 A18 A19 A20 A21 1 0.00205 0.02572 0.06027 0.01746 0.02036 A22 A23 A24 A25 A26 1 0.06030 0.01747 0.02037 0.01952 0.01518 A27 A28 A29 A30 A31 1 -0.03581 0.01516 0.01952 -0.03580 0.00614 A32 A33 A34 A35 A36 1 -0.01282 0.00672 0.00613 -0.01282 0.00673 A37 D1 D2 D3 D4 1 -0.00877 0.12049 0.11513 0.12978 -0.07168 D5 D6 D7 D8 D9 1 -0.07704 -0.06239 -0.14753 -0.13664 0.04689 D10 D11 D12 D13 D14 1 0.05778 -0.01162 -0.01601 0.00000 0.00001 D15 D16 D17 D18 D19 1 -0.00438 0.01163 0.00441 0.00002 0.01603 D20 D21 D22 D23 D24 1 -0.12979 0.06250 -0.12049 0.07179 -0.11514 D25 D26 D27 D28 D29 1 0.07715 0.13663 0.14751 -0.05791 -0.04703 D30 D31 D32 D33 D34 1 0.00001 -0.20658 0.20656 -0.00003 -0.03559 D35 D36 D37 D38 D39 1 -0.03062 0.17049 0.17546 0.03565 0.03067 D40 D41 D42 D43 D44 1 -0.17047 -0.17545 0.00002 -0.00510 0.00514 D45 D46 D47 D48 D49 1 0.00002 -0.04993 -0.05389 0.04991 0.05387 RFO step: Lambda0=4.663021086D-06 Lambda=-3.88196078D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298456 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81646 0.00020 0.00000 0.00022 0.00022 2.81668 R2 4.07966 -0.00019 0.00000 0.00643 0.00643 4.08609 R3 4.52866 -0.00011 0.00000 0.00474 0.00474 4.53340 R4 2.62952 0.00159 0.00000 0.00276 0.00277 2.63229 R5 5.33833 0.00018 0.00000 0.01300 0.01300 5.35132 R6 2.08313 0.00010 0.00000 0.00003 0.00003 2.08316 R7 2.12811 0.00001 0.00000 -0.00008 -0.00008 2.12803 R8 2.12098 -0.00004 0.00000 0.00007 0.00007 2.12106 R9 2.87810 0.00019 0.00000 -0.00013 -0.00013 2.87797 R10 5.14524 0.00009 0.00000 0.00973 0.00973 5.15497 R11 5.02783 0.00022 0.00000 0.00938 0.00938 5.03721 R12 5.13451 0.00012 0.00000 0.00820 0.00820 5.14272 R13 2.12811 0.00001 0.00000 -0.00008 -0.00008 2.12803 R14 2.12098 -0.00004 0.00000 0.00007 0.00007 2.12106 R15 2.81640 0.00022 0.00000 0.00027 0.00027 2.81667 R16 5.14518 0.00009 0.00000 0.00981 0.00981 5.15499 R17 5.02741 0.00023 0.00000 0.00976 0.00976 5.03717 R18 5.13418 0.00013 0.00000 0.00851 0.00851 5.14270 R19 4.07993 -0.00019 0.00000 0.00627 0.00627 4.08620 R20 2.62947 0.00161 0.00000 0.00281 0.00281 2.63228 R21 4.52867 -0.00011 0.00000 0.00478 0.00478 4.53345 R22 5.33854 0.00017 0.00000 0.01286 0.01286 5.35139 R23 2.08311 0.00010 0.00000 0.00004 0.00004 2.08315 R24 2.65904 0.00142 0.00000 0.00252 0.00252 2.66155 R25 5.11117 0.00041 0.00000 0.00226 0.00226 5.11343 R26 2.06499 0.00022 0.00000 0.00033 0.00033 2.06532 R27 2.81395 0.00014 0.00000 0.00020 0.00020 2.81415 R28 4.82905 0.00006 0.00000 0.01055 0.01055 4.83960 R29 2.06500 0.00022 0.00000 0.00033 0.00033 2.06533 R30 5.11104 0.00040 0.00000 0.00234 0.00233 5.11338 R31 2.81397 0.00014 0.00000 0.00018 0.00018 2.81416 R32 4.82903 0.00006 0.00000 0.01047 0.01047 4.83950 R33 2.07995 0.00000 0.00000 -0.00009 -0.00009 2.07987 R34 2.64232 -0.00062 0.00000 -0.00193 -0.00193 2.64040 R35 2.07996 0.00000 0.00000 -0.00009 -0.00009 2.07987 R36 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R37 2.66253 0.00022 0.00000 0.00002 0.00002 2.66255 R38 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R39 2.66254 0.00021 0.00000 0.00001 0.00001 2.66255 A1 2.09370 -0.00012 0.00000 -0.00061 -0.00061 2.09309 A2 2.02869 0.00006 0.00000 0.00031 0.00031 2.02900 A3 2.09440 0.00008 0.00000 -0.00051 -0.00051 2.09389 A4 1.87506 0.00002 0.00000 0.00043 0.00043 1.87549 A5 1.92199 -0.00012 0.00000 -0.00075 -0.00075 1.92124 A6 1.98142 0.00016 0.00000 0.00058 0.00058 1.98200 A7 1.85767 0.00005 0.00000 0.00008 0.00008 1.85776 A8 1.90353 -0.00013 0.00000 0.00021 0.00021 1.90374 A9 1.91946 0.00002 0.00000 -0.00054 -0.00054 1.91892 A10 1.90355 -0.00014 0.00000 0.00019 0.00019 1.90374 A11 1.91947 0.00003 0.00000 -0.00054 -0.00054 1.91892 A12 1.98139 0.00016 0.00000 0.00061 0.00061 1.98200 A13 1.85768 0.00005 0.00000 0.00007 0.00007 1.85775 A14 1.87507 0.00002 0.00000 0.00042 0.00042 1.87549 A15 1.92199 -0.00012 0.00000 -0.00075 -0.00075 1.92123 A16 2.09377 -0.00013 0.00000 -0.00067 -0.00067 2.09310 A17 2.02874 0.00007 0.00000 0.00027 0.00027 2.02901 A18 2.09439 0.00008 0.00000 -0.00049 -0.00050 2.09390 A19 2.20203 -0.00001 0.00000 -0.00041 -0.00041 2.20162 A20 1.86787 -0.00013 0.00000 -0.00039 -0.00039 1.86748 A21 2.10340 0.00011 0.00000 -0.00030 -0.00030 2.10310 A22 2.20203 -0.00001 0.00000 -0.00042 -0.00042 2.20161 A23 1.86786 -0.00013 0.00000 -0.00038 -0.00038 1.86748 A24 2.10336 0.00011 0.00000 -0.00027 -0.00028 2.10309 A25 2.10783 0.00000 0.00000 -0.00066 -0.00066 2.10717 A26 2.06277 0.00006 0.00000 0.00053 0.00053 2.06330 A27 2.09922 -0.00002 0.00000 0.00088 0.00087 2.10009 A28 2.06279 0.00006 0.00000 0.00052 0.00052 2.06330 A29 2.10783 0.00000 0.00000 -0.00066 -0.00066 2.10717 A30 2.09921 -0.00002 0.00000 0.00089 0.00088 2.10009 A31 2.35233 -0.00001 0.00000 -0.00021 -0.00021 2.35212 A32 1.90254 -0.00001 0.00000 0.00022 0.00022 1.90276 A33 2.02827 0.00003 0.00000 0.00000 0.00000 2.02827 A34 2.35234 -0.00001 0.00000 -0.00022 -0.00022 2.35213 A35 1.90254 -0.00001 0.00000 0.00022 0.00022 1.90276 A36 2.02826 0.00003 0.00000 0.00000 0.00000 2.02827 A37 1.88392 0.00029 0.00000 0.00034 0.00034 1.88426 D1 1.54299 0.00012 0.00000 0.00202 0.00202 1.54501 D2 -2.72390 0.00012 0.00000 0.00196 0.00196 -2.72194 D3 -0.56311 0.00018 0.00000 0.00110 0.00110 -0.56202 D4 -1.21544 0.00005 0.00000 0.00435 0.00435 -1.21109 D5 0.80085 0.00005 0.00000 0.00429 0.00429 0.80515 D6 2.96164 0.00010 0.00000 0.00343 0.00343 2.96507 D7 -2.72737 0.00001 0.00000 0.00387 0.00387 -2.72350 D8 0.58865 -0.00021 0.00000 -0.00106 -0.00106 0.58758 D9 0.01661 0.00008 0.00000 0.00163 0.00163 0.01824 D10 -2.95056 -0.00014 0.00000 -0.00330 -0.00330 -2.95386 D11 2.09011 0.00003 0.00000 0.00096 0.00096 2.09107 D12 -2.16201 0.00003 0.00000 0.00085 0.00085 -2.16116 D13 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D14 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D15 2.03120 -0.00001 0.00000 -0.00022 -0.00022 2.03098 D16 -2.08985 -0.00003 0.00000 -0.00117 -0.00118 -2.09103 D17 -2.03091 0.00000 0.00000 -0.00002 -0.00002 -2.03094 D18 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00002 D19 2.16229 -0.00003 0.00000 -0.00109 -0.00109 2.16120 D20 0.56294 -0.00018 0.00000 -0.00096 -0.00096 0.56198 D21 -2.96153 -0.00011 0.00000 -0.00353 -0.00353 -2.96505 D22 -1.54317 -0.00012 0.00000 -0.00187 -0.00187 -1.54504 D23 1.21555 -0.00005 0.00000 -0.00444 -0.00444 1.21110 D24 2.72371 -0.00012 0.00000 -0.00180 -0.00180 2.72190 D25 -0.80076 -0.00005 0.00000 -0.00437 -0.00437 -0.80513 D26 -0.58865 0.00021 0.00000 0.00109 0.00108 -0.58757 D27 2.72736 0.00000 0.00000 -0.00384 -0.00384 2.72351 D28 2.95025 0.00014 0.00000 0.00358 0.00358 2.95383 D29 -0.01693 -0.00007 0.00000 -0.00135 -0.00134 -0.01827 D30 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00005 D31 -2.65005 0.00003 0.00000 0.00241 0.00241 -2.64765 D32 2.64984 -0.00003 0.00000 -0.00224 -0.00224 2.64760 D33 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D34 -3.12566 0.00001 0.00000 -0.00049 -0.00049 -3.12615 D35 0.00557 0.00002 0.00000 -0.00009 -0.00009 0.00548 D36 -0.44227 -0.00005 0.00000 -0.00272 -0.00272 -0.44499 D37 2.68896 -0.00004 0.00000 -0.00232 -0.00232 2.68664 D38 3.12573 -0.00001 0.00000 0.00042 0.00042 3.12614 D39 -0.00549 -0.00002 0.00000 0.00001 0.00001 -0.00549 D40 0.44243 0.00005 0.00000 0.00260 0.00260 0.44503 D41 -2.68879 0.00004 0.00000 0.00219 0.00219 -2.68660 D42 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D43 2.96810 0.00022 0.00000 0.00471 0.00471 2.97281 D44 -2.96804 -0.00022 0.00000 -0.00479 -0.00479 -2.97282 D45 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D46 0.00898 0.00003 0.00000 -0.00006 -0.00006 0.00892 D47 -3.12441 0.00002 0.00000 -0.00038 -0.00038 -3.12479 D48 -0.00901 -0.00003 0.00000 0.00009 0.00009 -0.00892 D49 3.12439 -0.00002 0.00000 0.00040 0.00040 3.12479 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.009803 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-1.710426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299902 -1.357294 0.303179 2 6 0 2.403919 -0.761342 -0.501581 3 1 0 3.375438 -1.129415 -0.067082 4 1 0 2.362216 -1.144065 -1.555905 5 6 0 2.403858 0.761614 -0.501330 6 1 0 3.375358 1.129621 -0.066730 7 1 0 2.362103 1.144684 -1.555526 8 6 0 1.299812 1.357212 0.303648 9 6 0 -0.271611 0.704314 -1.030514 10 6 0 -0.271547 -0.704120 -1.030728 11 1 0 0.153690 -1.348594 -1.804233 12 6 0 0.834190 -0.698869 1.438912 13 1 0 0.331239 -1.254754 2.244761 14 6 0 0.834142 0.698368 1.439149 15 1 0 0.331146 1.253942 2.245186 16 1 0 0.153601 1.349068 -1.803797 17 6 0 -1.467322 -1.139655 -0.257350 18 8 0 -1.952034 -2.219601 0.040087 19 6 0 -1.467418 1.139510 -0.257005 20 8 0 -1.952224 2.219322 0.040767 21 8 0 -2.159095 -0.000172 0.198932 22 1 0 1.150847 -2.444340 0.196837 23 1 0 1.150659 2.444278 0.197663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490521 0.000000 3 H 2.120583 1.126106 0.000000 4 H 2.151783 1.122415 1.800951 0.000000 5 C 2.521056 1.522956 2.169914 2.178412 0.000000 6 H 3.260229 2.169914 2.259036 2.900646 1.126107 7 H 3.292862 2.178412 2.900661 2.288749 1.122415 8 C 2.714505 2.521054 3.260211 3.292875 1.490518 9 C 2.915238 3.096187 4.194249 3.260304 2.727903 10 C 2.162266 2.727891 3.796049 2.721409 3.096197 11 H 2.398971 2.665576 3.666795 2.231834 3.348700 12 C 1.392947 2.496691 2.985185 3.391458 2.891610 13 H 2.172226 3.475896 3.824588 4.310705 3.987795 14 C 2.394391 2.891606 3.473861 3.834047 2.496691 15 H 3.395354 3.987792 4.504962 4.931934 3.475898 16 H 3.616316 3.348660 4.420326 3.339932 2.665555 17 C 2.831799 3.897342 4.846507 4.043714 4.319767 18 O 3.374593 4.625392 5.438929 4.724058 5.306089 19 C 3.769071 4.319758 5.351387 4.644131 3.897342 20 O 4.841215 5.306080 6.293620 5.698783 4.625390 21 O 3.717163 4.678803 5.654821 4.982990 4.678806 22 H 1.102359 2.211439 2.597593 2.496044 3.512210 23 H 3.805963 3.512208 4.217939 4.173617 2.211438 6 7 8 9 10 6 H 0.000000 7 H 1.800951 0.000000 8 C 2.120582 2.151780 0.000000 9 C 3.796070 2.721399 2.162322 0.000000 10 C 4.194259 3.260306 2.915273 1.408434 0.000000 11 H 4.420363 3.339966 3.616372 2.234715 1.092924 12 C 3.473884 3.834040 2.394388 3.047914 2.705883 13 H 4.504986 4.931925 3.395352 3.863781 3.375704 14 C 2.985202 3.391451 1.392941 2.705912 3.047920 15 H 3.824609 4.310699 2.172221 3.375739 3.863788 16 H 3.666780 2.231791 2.398998 1.092922 2.234719 17 C 5.351401 4.644131 3.769097 2.329748 1.489188 18 O 6.293632 5.698787 4.841235 3.538260 2.503470 19 C 4.846522 4.043688 2.831835 1.489183 2.329749 20 O 5.438946 4.724025 3.374623 2.503468 3.538261 21 O 5.654836 4.982975 3.717189 2.360176 2.360179 22 H 4.217952 4.173609 3.805968 3.666578 2.560954 23 H 2.597597 2.496039 1.102358 2.561005 3.666610 11 12 13 14 15 11 H 0.000000 12 C 3.376864 0.000000 13 H 4.053971 1.100618 0.000000 14 C 3.895202 1.397238 2.171776 0.000000 15 H 4.816895 2.171774 2.508696 1.100619 0.000000 16 H 2.697662 3.895177 4.816873 3.376869 4.053989 17 C 2.250374 2.892846 3.083607 3.398996 3.902112 18 O 2.931594 3.468772 3.317356 4.270210 4.705409 19 C 3.348518 3.398996 3.902115 2.892874 3.083648 20 O 4.535298 4.270217 4.705423 3.468805 3.317409 21 O 3.343634 3.314435 3.458491 3.314448 3.458505 22 H 2.489832 2.165569 2.506165 3.394150 4.306382 23 H 4.403114 3.394146 4.306379 2.165565 2.506162 16 17 18 19 20 16 H 0.000000 17 C 3.348526 0.000000 18 O 4.535306 1.220532 0.000000 19 C 2.250373 2.279166 3.406867 0.000000 20 O 2.931596 3.406866 4.438923 1.220532 0.000000 21 O 3.343640 1.408959 2.234719 1.408961 2.234719 22 H 4.403065 2.960286 3.114955 4.461532 5.603851 23 H 2.489870 4.461551 5.603865 2.960316 3.114981 21 22 23 21 O 0.000000 22 H 4.114568 0.000000 23 H 4.114585 4.888618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303908 -1.357257 0.296868 2 6 0 2.401973 -0.761483 -0.516127 3 1 0 3.376660 -1.129534 -0.088765 4 1 0 2.352457 -1.144370 -1.570053 5 6 0 2.401984 0.761473 -0.516114 6 1 0 3.376687 1.129502 -0.088768 7 1 0 2.352452 1.144378 -1.570033 8 6 0 1.303948 1.357249 0.296911 9 6 0 -0.277328 0.704215 -1.025493 10 6 0 -0.277330 -0.704218 -1.025486 11 1 0 0.142147 -1.348834 -1.802012 12 6 0 0.846637 -0.698632 1.435910 13 1 0 0.349633 -1.254366 2.245543 14 6 0 0.846655 0.698606 1.435927 15 1 0 0.349659 1.254330 2.245574 16 1 0 0.142185 1.348828 -1.802000 17 6 0 -1.467374 -1.139575 -0.243219 18 8 0 -1.949924 -2.219451 0.057964 19 6 0 -1.467362 1.139590 -0.243232 20 8 0 -1.949904 2.219472 0.057946 21 8 0 -2.155702 0.000012 0.217986 22 1 0 1.154021 -2.444313 0.191803 23 1 0 1.154065 2.444306 0.191860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579946 0.8578338 0.6507822 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5572366077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.489947 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424405 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306278 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.442572 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403446 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.632D-03 DiagD=F ESCF= -1.403801 Diff=-0.355D-03 RMSDP= 0.115D-03. It= 7 PL= 0.395D-04 DiagD=F ESCF= -1.404013 Diff=-0.212D-03 RMSDP= 0.140D-04. It= 8 PL= 0.266D-04 DiagD=F ESCF= -1.403918 Diff= 0.951D-04 RMSDP= 0.101D-04. It= 9 PL= 0.176D-04 DiagD=F ESCF= -1.403919 Diff=-0.166D-05 RMSDP= 0.169D-04. It= 10 PL= 0.651D-05 DiagD=F ESCF= -1.403923 Diff=-0.313D-05 RMSDP= 0.331D-05. It= 11 PL= 0.533D-05 DiagD=F ESCF= -1.403921 Diff= 0.129D-05 RMSDP= 0.250D-05. 3-point extrapolation. It= 12 PL= 0.397D-05 DiagD=F ESCF= -1.403921 Diff=-0.986D-07 RMSDP= 0.705D-05. It= 13 PL= 0.168D-04 DiagD=F ESCF= -1.403921 Diff=-0.360D-07 RMSDP= 0.284D-05. It= 14 PL= 0.431D-05 DiagD=F ESCF= -1.403921 Diff= 0.733D-07 RMSDP= 0.214D-05. It= 15 PL= 0.334D-05 DiagD=F ESCF= -1.403921 Diff=-0.722D-07 RMSDP= 0.671D-05. It= 16 PL= 0.310D-06 DiagD=F ESCF= -1.403922 Diff=-0.404D-06 RMSDP= 0.520D-07. It= 17 PL= 0.170D-06 DiagD=F ESCF= -1.403922 Diff= 0.308D-06 RMSDP= 0.374D-07. Energy= -0.051594175824 NIter= 18. Dipole moment= 2.305279 -0.000023 -0.758423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025668 -0.000059723 -0.000064609 2 6 -0.000001542 0.000009026 -0.000004298 3 1 0.000000249 -0.000004099 -0.000001262 4 1 0.000005805 0.000002307 -0.000005010 5 6 -0.000000689 -0.000009311 -0.000004593 6 1 0.000000189 0.000004032 -0.000001255 7 1 0.000006042 -0.000002365 -0.000004996 8 6 0.000024419 0.000060459 -0.000068124 9 6 -0.000010012 0.000086462 -0.000047608 10 6 -0.000012058 -0.000086100 -0.000049288 11 1 -0.000000512 -0.000005480 -0.000000201 12 6 -0.000022343 0.000032634 0.000112664 13 1 -0.000004907 -0.000000103 0.000003233 14 6 -0.000023989 -0.000034454 0.000115172 15 1 -0.000004768 0.000000191 0.000003317 16 1 -0.000000812 0.000005675 -0.000000568 17 6 0.000023237 -0.000016842 0.000022178 18 8 -0.000005648 -0.000004790 -0.000005238 19 6 0.000022811 0.000017057 0.000022984 20 8 -0.000005587 0.000004660 -0.000005382 21 8 0.000000327 0.000000126 0.000002388 22 1 -0.000007918 -0.000000395 -0.000009626 23 1 -0.000007961 0.000001032 -0.000009879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115172 RMS 0.000031865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104954 RMS 0.000017449 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03223 0.00130 0.00732 0.00763 0.00796 Eigenvalues --- 0.01023 0.01112 0.01261 0.01348 0.01383 Eigenvalues --- 0.01495 0.01735 0.01940 0.02054 0.02455 Eigenvalues --- 0.02668 0.02984 0.03316 0.03748 0.04177 Eigenvalues --- 0.04403 0.04515 0.05443 0.07046 0.07613 Eigenvalues --- 0.08461 0.08464 0.08737 0.09634 0.10677 Eigenvalues --- 0.10785 0.11217 0.11264 0.12342 0.14342 Eigenvalues --- 0.16683 0.17128 0.17136 0.21787 0.28533 Eigenvalues --- 0.30391 0.30772 0.31315 0.31434 0.31946 Eigenvalues --- 0.32520 0.33852 0.34445 0.35473 0.36256 Eigenvalues --- 0.36379 0.37975 0.39106 0.39542 0.39651 Eigenvalues --- 0.40613 0.43985 0.49842 0.58263 0.63113 Eigenvalues --- 0.67394 1.17507 1.186801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01309 0.35988 0.10515 -0.09070 0.14541 R6 R7 R8 R9 R10 1 -0.01014 0.00167 0.00011 0.00292 0.15412 R11 R12 R13 R14 R15 1 -0.03294 0.01877 0.00167 0.00011 -0.01307 R16 R17 R18 R19 R20 1 0.15396 -0.03314 0.01853 0.35964 -0.09065 R21 R22 R23 R24 R25 1 0.10494 0.14527 -0.01012 -0.10144 0.13487 R26 R27 R28 R29 R30 1 -0.00876 0.00318 0.22068 -0.00878 0.13494 R31 R32 R33 R34 R35 1 0.00315 0.22121 0.00080 0.09367 0.00079 R36 R37 R38 R39 A1 1 -0.00299 0.00488 -0.00299 0.00486 0.03995 A2 A3 A4 A5 A6 1 0.00247 0.02606 -0.01306 0.00327 0.01644 A7 A8 A9 A10 A11 1 0.00006 -0.00838 0.00019 -0.00838 0.00020 A12 A13 A14 A15 A16 1 0.01643 0.00007 -0.01305 0.00326 0.03995 A17 A18 A19 A20 A21 1 0.00249 0.02609 0.06082 0.01747 0.02110 A22 A23 A24 A25 A26 1 0.06085 0.01748 0.02110 0.01960 0.01498 A27 A28 A29 A30 A31 1 -0.03584 0.01495 0.01960 -0.03581 0.00622 A32 A33 A34 A35 A36 1 -0.01293 0.00675 0.00620 -0.01293 0.00676 A37 D1 D2 D3 D4 1 -0.00857 0.12017 0.11470 0.12949 -0.07295 D5 D6 D7 D8 D9 1 -0.07842 -0.06363 -0.14831 -0.13640 0.04698 D10 D11 D12 D13 D14 1 0.05889 -0.01175 -0.01639 0.00002 0.00003 D15 D16 D17 D18 D19 1 -0.00461 0.01180 0.00468 0.00004 0.01646 D20 D21 D22 D23 D24 1 -0.12952 0.06374 -0.12020 0.07306 -0.11474 D25 D26 D27 D28 D29 1 0.07852 0.13638 0.14827 -0.05904 -0.04716 D30 D31 D32 D33 D34 1 0.00001 -0.20825 0.20821 -0.00004 -0.03527 D35 D36 D37 D38 D39 1 -0.03058 0.17238 0.17707 0.03536 0.03065 D40 D41 D42 D43 D44 1 -0.17234 -0.17706 0.00003 -0.00626 0.00632 D45 D46 D47 D48 D49 1 0.00004 -0.04990 -0.05365 0.04987 0.05361 RFO step: Lambda0=4.960969475D-09 Lambda=-2.57885193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038847 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81668 0.00001 0.00000 0.00001 0.00001 2.81668 R2 4.08609 -0.00001 0.00000 0.00028 0.00028 4.08637 R3 4.53340 0.00000 0.00000 0.00082 0.00082 4.53422 R4 2.63229 0.00010 0.00000 0.00019 0.00019 2.63248 R5 5.35132 -0.00002 0.00000 -0.00148 -0.00148 5.34984 R6 2.08316 0.00001 0.00000 -0.00001 -0.00001 2.08315 R7 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R8 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R9 2.87797 0.00001 0.00000 0.00000 0.00000 2.87797 R10 5.15497 -0.00001 0.00000 -0.00009 -0.00009 5.15488 R11 5.03721 0.00001 0.00000 0.00060 0.00060 5.03781 R12 5.14272 0.00000 0.00000 -0.00028 -0.00028 5.14244 R13 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R14 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R15 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R16 5.15499 -0.00001 0.00000 -0.00009 -0.00009 5.15490 R17 5.03717 0.00001 0.00000 0.00064 0.00064 5.03780 R18 5.14270 0.00000 0.00000 -0.00022 -0.00022 5.14247 R19 4.08620 -0.00001 0.00000 0.00021 0.00021 4.08640 R20 2.63228 0.00010 0.00000 0.00020 0.00020 2.63248 R21 4.53345 0.00000 0.00000 0.00079 0.00079 4.53424 R22 5.35139 -0.00002 0.00000 -0.00154 -0.00154 5.34985 R23 2.08315 0.00001 0.00000 0.00000 0.00000 2.08315 R24 2.66155 0.00008 0.00000 0.00011 0.00011 2.66166 R25 5.11343 0.00004 0.00000 0.00121 0.00121 5.11464 R26 2.06532 0.00000 0.00000 -0.00002 -0.00002 2.06531 R27 2.81415 0.00001 0.00000 -0.00002 -0.00002 2.81413 R28 4.83960 -0.00001 0.00000 -0.00035 -0.00035 4.83925 R29 2.06533 0.00000 0.00000 -0.00002 -0.00002 2.06531 R30 5.11338 0.00004 0.00000 0.00125 0.00125 5.11462 R31 2.81416 0.00001 0.00000 -0.00003 -0.00003 2.81413 R32 4.83950 -0.00001 0.00000 -0.00028 -0.00028 4.83922 R33 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R34 2.64040 0.00002 0.00000 -0.00001 -0.00001 2.64039 R35 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R36 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R37 2.66255 0.00002 0.00000 0.00003 0.00003 2.66257 R38 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R39 2.66255 0.00001 0.00000 0.00002 0.00002 2.66258 A1 2.09309 0.00000 0.00000 -0.00009 -0.00009 2.09300 A2 2.02900 0.00000 0.00000 0.00007 0.00007 2.02907 A3 2.09389 0.00000 0.00000 0.00002 0.00002 2.09392 A4 1.87549 -0.00001 0.00000 -0.00002 -0.00002 1.87548 A5 1.92124 0.00000 0.00000 0.00007 0.00007 1.92131 A6 1.98200 0.00001 0.00000 -0.00001 -0.00001 1.98198 A7 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85770 A8 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A9 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A10 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A11 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A12 1.98200 0.00001 0.00000 -0.00001 -0.00001 1.98198 A13 1.85775 0.00000 0.00000 -0.00005 -0.00005 1.85770 A14 1.87549 -0.00001 0.00000 -0.00002 -0.00002 1.87548 A15 1.92123 0.00000 0.00000 0.00008 0.00008 1.92131 A16 2.09310 0.00000 0.00000 -0.00010 -0.00010 2.09300 A17 2.02901 0.00000 0.00000 0.00007 0.00007 2.02908 A18 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A19 2.20162 0.00000 0.00000 0.00010 0.00010 2.20172 A20 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A21 2.10310 0.00001 0.00000 0.00011 0.00011 2.10321 A22 2.20161 0.00000 0.00000 0.00011 0.00011 2.20172 A23 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A24 2.10309 0.00001 0.00000 0.00012 0.00012 2.10321 A25 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A26 2.06330 -0.00001 0.00000 -0.00005 -0.00005 2.06325 A27 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A28 2.06330 -0.00001 0.00000 -0.00005 -0.00005 2.06325 A29 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A30 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A31 2.35212 0.00000 0.00000 0.00001 0.00001 2.35214 A32 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 2.35213 0.00000 0.00000 0.00001 0.00001 2.35214 A35 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 A36 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88426 0.00002 0.00000 0.00003 0.00003 1.88429 D1 1.54501 0.00001 0.00000 -0.00024 -0.00024 1.54476 D2 -2.72194 0.00001 0.00000 -0.00027 -0.00027 -2.72221 D3 -0.56202 0.00001 0.00000 -0.00027 -0.00027 -0.56229 D4 -1.21109 0.00000 0.00000 -0.00026 -0.00026 -1.21135 D5 0.80515 0.00000 0.00000 -0.00029 -0.00029 0.80486 D6 2.96507 -0.00001 0.00000 -0.00028 -0.00028 2.96478 D7 -2.72350 -0.00001 0.00000 0.00014 0.00014 -2.72336 D8 0.58758 -0.00001 0.00000 0.00028 0.00028 0.58787 D9 0.01824 0.00000 0.00000 0.00016 0.00016 0.01840 D10 -2.95386 0.00000 0.00000 0.00031 0.00031 -2.95355 D11 2.09107 0.00000 0.00000 -0.00003 -0.00003 2.09104 D12 -2.16116 0.00000 0.00000 -0.00009 -0.00009 -2.16125 D13 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D15 2.03098 0.00000 0.00000 -0.00009 -0.00009 2.03089 D16 -2.09103 0.00000 0.00000 -0.00002 -0.00002 -2.09105 D17 -2.03094 0.00000 0.00000 0.00003 0.00003 -2.03091 D18 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D19 2.16120 0.00000 0.00000 0.00004 0.00004 2.16124 D20 0.56198 -0.00001 0.00000 0.00031 0.00031 0.56229 D21 -2.96505 0.00001 0.00000 0.00029 0.00029 -2.96476 D22 -1.54504 -0.00001 0.00000 0.00029 0.00029 -1.54476 D23 1.21110 0.00000 0.00000 0.00027 0.00027 1.21138 D24 2.72190 -0.00001 0.00000 0.00032 0.00032 2.72222 D25 -0.80513 0.00000 0.00000 0.00030 0.00030 -0.80483 D26 -0.58757 0.00001 0.00000 -0.00030 -0.00030 -0.58786 D27 2.72351 0.00001 0.00000 -0.00015 -0.00015 2.72336 D28 2.95383 0.00000 0.00000 -0.00029 -0.00029 2.95354 D29 -0.01827 0.00000 0.00000 -0.00014 -0.00014 -0.01841 D30 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D31 -2.64765 -0.00001 0.00000 -0.00047 -0.00047 -2.64811 D32 2.64760 0.00001 0.00000 0.00050 0.00050 2.64810 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.12615 0.00000 0.00000 0.00025 0.00025 -3.12590 D35 0.00548 0.00000 0.00000 0.00012 0.00012 0.00560 D36 -0.44499 0.00001 0.00000 0.00068 0.00068 -0.44431 D37 2.68664 0.00000 0.00000 0.00055 0.00055 2.68719 D38 3.12614 0.00000 0.00000 -0.00025 -0.00025 3.12589 D39 -0.00549 0.00000 0.00000 -0.00011 -0.00011 -0.00560 D40 0.44503 -0.00001 0.00000 -0.00071 -0.00071 0.44432 D41 -2.68660 0.00000 0.00000 -0.00058 -0.00058 -2.68718 D42 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D43 2.97281 0.00000 0.00000 -0.00015 -0.00015 2.97266 D44 -2.97282 0.00000 0.00000 0.00015 0.00015 -2.97267 D45 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00892 0.00000 0.00000 0.00019 0.00019 0.00910 D47 -3.12479 0.00000 0.00000 0.00029 0.00029 -3.12450 D48 -0.00892 0.00000 0.00000 -0.00019 -0.00019 -0.00910 D49 3.12479 0.00000 0.00000 -0.00030 -0.00030 3.12450 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001663 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.264623D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,10) 2.1623 -DE/DX = 0.0 ! ! R3 R(1,11) 2.399 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3929 -DE/DX = 0.0001 ! ! R5 R(1,17) 2.8318 -DE/DX = 0.0 ! ! R6 R(1,22) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1261 -DE/DX = 0.0 ! ! R8 R(2,4) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,5) 1.523 -DE/DX = 0.0 ! ! R10 R(2,10) 2.7279 -DE/DX = 0.0 ! ! R11 R(2,11) 2.6656 -DE/DX = 0.0 ! ! R12 R(4,10) 2.7214 -DE/DX = 0.0 ! ! R13 R(5,6) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,7) 1.1224 -DE/DX = 0.0 ! ! R15 R(5,8) 1.4905 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7279 -DE/DX = 0.0 ! ! R17 R(5,16) 2.6656 -DE/DX = 0.0 ! ! R18 R(7,9) 2.7214 -DE/DX = 0.0 ! ! R19 R(8,9) 2.1623 -DE/DX = 0.0 ! ! R20 R(8,14) 1.3929 -DE/DX = 0.0001 ! ! R21 R(8,16) 2.399 -DE/DX = 0.0 ! ! R22 R(8,19) 2.8318 -DE/DX = 0.0 ! ! R23 R(8,23) 1.1024 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4084 -DE/DX = 0.0001 ! ! R25 R(9,14) 2.7059 -DE/DX = 0.0 ! ! R26 R(9,16) 1.0929 -DE/DX = 0.0 ! ! R27 R(9,19) 1.4892 -DE/DX = 0.0 ! ! R28 R(9,23) 2.561 -DE/DX = 0.0 ! ! R29 R(10,11) 1.0929 -DE/DX = 0.0 ! ! R30 R(10,12) 2.7059 -DE/DX = 0.0 ! ! R31 R(10,17) 1.4892 -DE/DX = 0.0 ! ! R32 R(10,22) 2.561 -DE/DX = 0.0 ! ! R33 R(12,13) 1.1006 -DE/DX = 0.0 ! ! R34 R(12,14) 1.3972 -DE/DX = 0.0 ! ! R35 R(14,15) 1.1006 -DE/DX = 0.0 ! ! R36 R(17,18) 1.2205 -DE/DX = 0.0 ! ! R37 R(17,21) 1.409 -DE/DX = 0.0 ! ! R38 R(19,20) 1.2205 -DE/DX = 0.0 ! ! R39 R(19,21) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,12) 119.9251 -DE/DX = 0.0 ! ! A2 A(2,1,22) 116.2534 -DE/DX = 0.0 ! ! A3 A(12,1,22) 119.9713 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4579 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.0787 -DE/DX = 0.0 ! ! A6 A(1,2,5) 113.56 -DE/DX = 0.0 ! ! A7 A(3,2,4) 106.4416 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.0762 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.9461 -DE/DX = 0.0 ! ! A10 A(2,5,6) 109.0762 -DE/DX = 0.0 ! ! A11 A(2,5,7) 109.9461 -DE/DX = 0.0 ! ! A12 A(2,5,8) 113.56 -DE/DX = 0.0 ! ! A13 A(6,5,7) 106.4415 -DE/DX = 0.0 ! ! A14 A(6,5,8) 107.4579 -DE/DX = 0.0 ! ! A15 A(7,5,8) 110.0786 -DE/DX = 0.0 ! ! A16 A(5,8,14) 119.9257 -DE/DX = 0.0 ! ! A17 A(5,8,23) 116.2536 -DE/DX = 0.0 ! ! A18 A(14,8,23) 119.9714 -DE/DX = 0.0 ! ! A19 A(10,9,16) 126.1436 -DE/DX = 0.0 ! ! A20 A(10,9,19) 106.9989 -DE/DX = 0.0 ! ! A21 A(16,9,19) 120.4987 -DE/DX = 0.0 ! ! A22 A(9,10,11) 126.1431 -DE/DX = 0.0 ! ! A23 A(9,10,17) 106.9986 -DE/DX = 0.0 ! ! A24 A(11,10,17) 120.4981 -DE/DX = 0.0 ! ! A25 A(1,12,13) 120.732 -DE/DX = 0.0 ! ! A26 A(1,12,14) 118.2185 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.3265 -DE/DX = 0.0 ! ! A28 A(8,14,12) 118.2186 -DE/DX = 0.0 ! ! A29 A(8,14,15) 120.7321 -DE/DX = 0.0 ! ! A30 A(12,14,15) 120.3262 -DE/DX = 0.0 ! ! A31 A(10,17,18) 134.7666 -DE/DX = 0.0 ! ! A32 A(10,17,21) 109.0199 -DE/DX = 0.0 ! ! A33 A(18,17,21) 116.2113 -DE/DX = 0.0 ! ! A34 A(9,19,20) 134.7669 -DE/DX = 0.0 ! ! A35 A(9,19,21) 109.0199 -DE/DX = 0.0 ! ! A36 A(20,19,21) 116.2111 -DE/DX = 0.0 ! ! A37 A(17,21,19) 107.9599 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 88.5224 -DE/DX = 0.0 ! ! D2 D(12,1,2,4) -155.9555 -DE/DX = 0.0 ! ! D3 D(12,1,2,5) -32.2013 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -69.3906 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) 46.1315 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) 169.8857 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -156.0448 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 33.6661 -DE/DX = 0.0 ! ! D9 D(22,1,12,13) 1.0453 -DE/DX = 0.0 ! ! D10 D(22,1,12,14) -169.2438 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 119.8096 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -123.8252 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 0.0012 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) 0.0013 -DE/DX = 0.0 ! ! D15 D(3,2,5,7) 116.3665 -DE/DX = 0.0 ! ! D16 D(3,2,5,8) -119.8071 -DE/DX = 0.0 ! ! D17 D(4,2,5,6) -116.3641 -DE/DX = 0.0 ! ! D18 D(4,2,5,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(4,2,5,8) 123.8276 -DE/DX = 0.0 ! ! D20 D(2,5,8,14) 32.1994 -DE/DX = 0.0 ! ! D21 D(2,5,8,23) -169.8851 -DE/DX = 0.0 ! ! D22 D(6,5,8,14) -88.5244 -DE/DX = 0.0 ! ! D23 D(6,5,8,23) 69.3912 -DE/DX = 0.0 ! ! D24 D(7,5,8,14) 155.9536 -DE/DX = 0.0 ! ! D25 D(7,5,8,23) -46.1308 -DE/DX = 0.0 ! ! D26 D(5,8,14,12) -33.6651 -DE/DX = 0.0 ! ! D27 D(5,8,14,15) 156.0459 -DE/DX = 0.0 ! ! D28 D(23,8,14,12) 169.2422 -DE/DX = 0.0 ! ! D29 D(23,8,14,15) -1.0469 -DE/DX = 0.0 ! ! D30 D(16,9,10,11) -0.0027 -DE/DX = 0.0 ! ! D31 D(16,9,10,17) -151.699 -DE/DX = 0.0 ! ! D32 D(19,9,10,11) 151.6964 -DE/DX = 0.0 ! ! D33 D(19,9,10,17) 0.0001 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -179.1152 -DE/DX = 0.0 ! ! D35 D(10,9,19,21) 0.314 -DE/DX = 0.0 ! ! D36 D(16,9,19,20) -25.496 -DE/DX = 0.0 ! ! D37 D(16,9,19,21) 153.9333 -DE/DX = 0.0 ! ! D38 D(9,10,17,18) 179.1148 -DE/DX = 0.0 ! ! D39 D(9,10,17,21) -0.3143 -DE/DX = 0.0 ! ! D40 D(11,10,17,18) 25.4983 -DE/DX = 0.0 ! ! D41 D(11,10,17,21) -153.9309 -DE/DX = 0.0 ! ! D42 D(1,12,14,8) -0.0003 -DE/DX = 0.0 ! ! D43 D(1,12,14,15) 170.3296 -DE/DX = 0.0 ! ! D44 D(13,12,14,8) -170.3303 -DE/DX = 0.0 ! ! D45 D(13,12,14,15) -0.0004 -DE/DX = 0.0 ! ! D46 D(10,17,21,19) 0.5109 -DE/DX = 0.0 ! ! D47 D(18,17,21,19) -179.0373 -DE/DX = 0.0 ! ! D48 D(9,19,21,17) -0.5108 -DE/DX = 0.0 ! ! D49 D(20,19,21,17) 179.0375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299902 -1.357294 0.303179 2 6 0 2.403919 -0.761342 -0.501581 3 1 0 3.375438 -1.129415 -0.067082 4 1 0 2.362216 -1.144065 -1.555905 5 6 0 2.403858 0.761614 -0.501330 6 1 0 3.375358 1.129621 -0.066730 7 1 0 2.362103 1.144684 -1.555526 8 6 0 1.299812 1.357212 0.303648 9 6 0 -0.271611 0.704314 -1.030514 10 6 0 -0.271547 -0.704120 -1.030728 11 1 0 0.153690 -1.348594 -1.804233 12 6 0 0.834190 -0.698869 1.438912 13 1 0 0.331239 -1.254754 2.244761 14 6 0 0.834142 0.698368 1.439149 15 1 0 0.331146 1.253942 2.245186 16 1 0 0.153601 1.349068 -1.803797 17 6 0 -1.467322 -1.139655 -0.257350 18 8 0 -1.952034 -2.219601 0.040087 19 6 0 -1.467418 1.139510 -0.257005 20 8 0 -1.952224 2.219322 0.040767 21 8 0 -2.159095 -0.000172 0.198932 22 1 0 1.150847 -2.444340 0.196837 23 1 0 1.150659 2.444278 0.197663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490521 0.000000 3 H 2.120583 1.126106 0.000000 4 H 2.151783 1.122415 1.800951 0.000000 5 C 2.521056 1.522956 2.169914 2.178412 0.000000 6 H 3.260229 2.169914 2.259036 2.900646 1.126107 7 H 3.292862 2.178412 2.900661 2.288749 1.122415 8 C 2.714505 2.521054 3.260211 3.292875 1.490518 9 C 2.915238 3.096187 4.194249 3.260304 2.727903 10 C 2.162266 2.727891 3.796049 2.721409 3.096197 11 H 2.398971 2.665576 3.666795 2.231834 3.348700 12 C 1.392947 2.496691 2.985185 3.391458 2.891610 13 H 2.172226 3.475896 3.824588 4.310705 3.987795 14 C 2.394391 2.891606 3.473861 3.834047 2.496691 15 H 3.395354 3.987792 4.504962 4.931934 3.475898 16 H 3.616316 3.348660 4.420326 3.339932 2.665555 17 C 2.831799 3.897342 4.846507 4.043714 4.319767 18 O 3.374593 4.625392 5.438929 4.724058 5.306089 19 C 3.769071 4.319758 5.351387 4.644131 3.897342 20 O 4.841215 5.306080 6.293620 5.698783 4.625390 21 O 3.717163 4.678803 5.654821 4.982990 4.678806 22 H 1.102359 2.211439 2.597593 2.496044 3.512210 23 H 3.805963 3.512208 4.217939 4.173617 2.211438 6 7 8 9 10 6 H 0.000000 7 H 1.800951 0.000000 8 C 2.120582 2.151780 0.000000 9 C 3.796070 2.721399 2.162322 0.000000 10 C 4.194259 3.260306 2.915273 1.408434 0.000000 11 H 4.420363 3.339966 3.616372 2.234715 1.092924 12 C 3.473884 3.834040 2.394388 3.047914 2.705883 13 H 4.504986 4.931925 3.395352 3.863781 3.375704 14 C 2.985202 3.391451 1.392941 2.705912 3.047920 15 H 3.824609 4.310699 2.172221 3.375739 3.863788 16 H 3.666780 2.231791 2.398998 1.092922 2.234719 17 C 5.351401 4.644131 3.769097 2.329748 1.489188 18 O 6.293632 5.698787 4.841235 3.538260 2.503470 19 C 4.846522 4.043688 2.831835 1.489183 2.329749 20 O 5.438946 4.724025 3.374623 2.503468 3.538261 21 O 5.654836 4.982975 3.717189 2.360176 2.360179 22 H 4.217952 4.173609 3.805968 3.666578 2.560954 23 H 2.597597 2.496039 1.102358 2.561005 3.666610 11 12 13 14 15 11 H 0.000000 12 C 3.376864 0.000000 13 H 4.053971 1.100618 0.000000 14 C 3.895202 1.397238 2.171776 0.000000 15 H 4.816895 2.171774 2.508696 1.100619 0.000000 16 H 2.697662 3.895177 4.816873 3.376869 4.053989 17 C 2.250374 2.892846 3.083607 3.398996 3.902112 18 O 2.931594 3.468772 3.317356 4.270210 4.705409 19 C 3.348518 3.398996 3.902115 2.892874 3.083648 20 O 4.535298 4.270217 4.705423 3.468805 3.317409 21 O 3.343634 3.314435 3.458491 3.314448 3.458505 22 H 2.489832 2.165569 2.506165 3.394150 4.306382 23 H 4.403114 3.394146 4.306379 2.165565 2.506162 16 17 18 19 20 16 H 0.000000 17 C 3.348526 0.000000 18 O 4.535306 1.220532 0.000000 19 C 2.250373 2.279166 3.406867 0.000000 20 O 2.931596 3.406866 4.438923 1.220532 0.000000 21 O 3.343640 1.408959 2.234719 1.408961 2.234719 22 H 4.403065 2.960286 3.114955 4.461532 5.603851 23 H 2.489870 4.461551 5.603865 2.960316 3.114981 21 22 23 21 O 0.000000 22 H 4.114568 0.000000 23 H 4.114585 4.888618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303908 -1.357257 0.296868 2 6 0 2.401973 -0.761483 -0.516127 3 1 0 3.376660 -1.129534 -0.088765 4 1 0 2.352457 -1.144370 -1.570053 5 6 0 2.401984 0.761473 -0.516114 6 1 0 3.376687 1.129502 -0.088768 7 1 0 2.352452 1.144378 -1.570033 8 6 0 1.303948 1.357249 0.296911 9 6 0 -0.277328 0.704215 -1.025493 10 6 0 -0.277330 -0.704218 -1.025486 11 1 0 0.142147 -1.348834 -1.802012 12 6 0 0.846637 -0.698632 1.435910 13 1 0 0.349633 -1.254366 2.245543 14 6 0 0.846655 0.698606 1.435927 15 1 0 0.349659 1.254330 2.245574 16 1 0 0.142185 1.348828 -1.802000 17 6 0 -1.467374 -1.139575 -0.243219 18 8 0 -1.949924 -2.219451 0.057964 19 6 0 -1.467362 1.139590 -0.243232 20 8 0 -1.949904 2.219472 0.057946 21 8 0 -2.155702 0.000012 0.217986 22 1 0 1.154021 -2.444313 0.191803 23 1 0 1.154065 2.444306 0.191860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579946 0.8578338 0.6507822 ********************************************************************** 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 -- -1.55309 -1.45891 -1.44119 -1.36635 -1.22981 Alpha occ. eigenvalues -- -1.19316 -1.18300 -0.97000 -0.89299 -0.87037 Alpha occ. eigenvalues -- -0.83208 -0.81044 -0.68082 -0.66072 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62923 -0.60028 -0.58564 -0.57164 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54050 -0.52977 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45830 -0.45292 -0.44566 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36843 -0.34510 Alpha virt. eigenvalues -- -0.03568 -0.02012 0.02873 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09394 0.10661 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18343 0.19149 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083330 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140057 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.900616 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.909891 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140057 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900615 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909891 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.083323 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206943 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.206921 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.826753 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150338 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847307 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150344 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847307 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826752 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678936 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265199 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678933 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265200 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258705 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861292 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861291 Mulliken atomic charges: 1 1 C -0.083330 2 C -0.140057 3 H 0.099384 4 H 0.090109 5 C -0.140057 6 H 0.099385 7 H 0.090109 8 C -0.083323 9 C -0.206943 10 C -0.206921 11 H 0.173247 12 C -0.150338 13 H 0.152693 14 C -0.150344 15 H 0.152693 16 H 0.173248 17 C 0.321064 18 O -0.265199 19 C 0.321067 20 O -0.265200 21 O -0.258705 22 H 0.138708 23 H 0.138709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055378 2 C 0.049436 3 H 0.000000 4 H 0.000000 5 C 0.049437 6 H 0.000000 7 H 0.000000 8 C 0.055386 9 C -0.033695 10 C -0.033674 11 H 0.000000 12 C 0.002356 13 H 0.000000 14 C 0.002349 15 H 0.000000 16 H 0.000000 17 C 0.321064 18 O -0.265199 19 C 0.321067 20 O -0.265200 21 O -0.258705 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|22-Mar-2011|0||# opt=(calcfc ,ts,modredundant,noeigen) freq am1 geom=connectivity||TSENDO_PRDTOPTfi nally||0,1|C,1.299901698,-1.3572938796,0.3031785773|C,2.4039190981,-0. 7613419856,-0.5015811976|H,3.3754377842,-1.1294147935,-0.0670822921|H, 2.3622158866,-1.1440652338,-1.5559047533|C,2.4038583883,0.7616141227,- 0.5013295094|H,3.3753576992,1.1296209463,-0.0667304916|H,2.3621026912, 1.1446835532,-1.5555256166|C,1.2998123023,1.3572115312,0.3036484768|C, -0.2716108517,0.7043135185,-1.0305137699|C,-0.2715468299,-0.7041203749 ,-1.0307279152|H,0.1536903559,-1.3485942326,-1.8042330592|C,0.83419016 48,-0.6988693052,1.4389117838|H,0.3312392355,-1.2547544079,2.244761025 |C,0.8341420428,0.6983682287,1.4391489008|H,0.3311463674,1.2539415056, 2.2451856778|H,0.1536007712,1.3490676879,-1.8037965579|C,-1.4673218801 ,-1.1396551779,-0.2573504337|O,-1.9520342204,-2.2196009179,0.040087291 8|C,-1.4674176474,1.1395103869,-0.2570045893|O,-1.9522237149,2.2193222 26,0.0407670176|O,-2.1590947411,-0.0001722805,0.1989318609|H,1.1508465 199,-2.4443402998,0.1968372681|H,1.1506593099,2.444277972,0.1976633461 ||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0515942|RMSD=0.000e+000|RMS F=3.186e-005|Thermal=0.|Dipole=2.3108238,0.0002023,-0.7413574|PG=C01 [ X(C10H10O3)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:58:57 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------- TSENDO_PRDTOPTfinally --------------------- Redundant internal coordinates taken from checkpoint file: TSENDO_PRDTOPTfinally.chk Charge = 0 Multiplicity = 1 C,0,1.299901698,-1.3572938796,0.3031785773 C,0,2.4039190981,-0.7613419856,-0.5015811976 H,0,3.3754377842,-1.1294147935,-0.0670822921 H,0,2.3622158866,-1.1440652338,-1.5559047533 C,0,2.4038583883,0.7616141227,-0.5013295094 H,0,3.3753576992,1.1296209463,-0.0667304916 H,0,2.3621026912,1.1446835532,-1.5555256166 C,0,1.2998123023,1.3572115312,0.3036484768 C,0,-0.2716108517,0.7043135185,-1.0305137699 C,0,-0.2715468299,-0.7041203749,-1.0307279152 H,0,0.1536903559,-1.3485942326,-1.8042330592 C,0,0.8341901648,-0.6988693052,1.4389117838 H,0,0.3312392355,-1.2547544079,2.244761025 C,0,0.8341420428,0.6983682287,1.4391489008 H,0,0.3311463674,1.2539415056,2.2451856778 H,0,0.1536007712,1.3490676879,-1.8037965579 C,0,-1.4673218801,-1.1396551779,-0.2573504337 O,0,-1.9520342204,-2.2196009179,0.0400872918 C,0,-1.4674176474,1.1395103869,-0.2570045893 O,0,-1.9522237149,2.219322226,0.0407670176 O,0,-2.1590947411,-0.0001722805,0.1989318609 H,0,1.1508465199,-2.4443402998,0.1968372681 H,0,1.1506593099,2.444277972,0.1976633461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,10) 2.1623 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.399 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.8318 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.1261 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.523 calculate D2E/DX2 analytically ! ! R10 R(2,10) 2.7279 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.6656 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.7214 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.4905 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.7279 calculate D2E/DX2 analytically ! ! R17 R(5,16) 2.6656 calculate D2E/DX2 analytically ! ! R18 R(7,9) 2.7214 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.1623 calculate D2E/DX2 analytically ! ! R20 R(8,14) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(8,16) 2.399 calculate D2E/DX2 analytically ! ! R22 R(8,19) 2.8318 calculate D2E/DX2 analytically ! ! R23 R(8,23) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.4084 calculate D2E/DX2 analytically ! ! R25 R(9,14) 2.7059 calculate D2E/DX2 analytically ! ! R26 R(9,16) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(9,19) 1.4892 calculate D2E/DX2 analytically ! ! R28 R(9,23) 2.561 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.0929 calculate D2E/DX2 analytically ! ! R30 R(10,12) 2.7059 calculate D2E/DX2 analytically ! ! R31 R(10,17) 1.4892 calculate D2E/DX2 analytically ! ! R32 R(10,22) 2.561 calculate D2E/DX2 analytically ! ! R33 R(12,13) 1.1006 calculate D2E/DX2 analytically ! ! R34 R(12,14) 1.3972 calculate D2E/DX2 analytically ! ! R35 R(14,15) 1.1006 calculate D2E/DX2 analytically ! ! R36 R(17,18) 1.2205 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.409 calculate D2E/DX2 analytically ! ! R38 R(19,20) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 119.9251 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 116.2534 calculate D2E/DX2 analytically ! ! A3 A(12,1,22) 119.9713 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.4579 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 110.0787 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 113.56 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 106.4416 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 109.0762 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 109.9461 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 109.0762 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 109.9461 calculate D2E/DX2 analytically ! ! A12 A(2,5,8) 113.56 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 106.4415 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 107.4579 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 110.0786 calculate D2E/DX2 analytically ! ! A16 A(5,8,14) 119.9257 calculate D2E/DX2 analytically ! ! A17 A(5,8,23) 116.2536 calculate D2E/DX2 analytically ! ! A18 A(14,8,23) 119.9714 calculate D2E/DX2 analytically ! ! A19 A(10,9,16) 126.1436 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 106.9989 calculate D2E/DX2 analytically ! ! A21 A(16,9,19) 120.4987 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 126.1431 calculate D2E/DX2 analytically ! ! A23 A(9,10,17) 106.9986 calculate D2E/DX2 analytically ! ! A24 A(11,10,17) 120.4981 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 120.732 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 118.2185 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.3265 calculate D2E/DX2 analytically ! ! A28 A(8,14,12) 118.2186 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 120.7321 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 120.3262 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 134.7666 calculate D2E/DX2 analytically ! ! A32 A(10,17,21) 109.0199 calculate D2E/DX2 analytically ! ! A33 A(18,17,21) 116.2113 calculate D2E/DX2 analytically ! ! A34 A(9,19,20) 134.7669 calculate D2E/DX2 analytically ! ! A35 A(9,19,21) 109.0199 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 116.2111 calculate D2E/DX2 analytically ! ! A37 A(17,21,19) 107.9599 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 88.5224 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,4) -155.9555 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,5) -32.2013 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) -69.3906 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) 46.1315 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) 169.8857 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) -156.0448 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 33.6661 calculate D2E/DX2 analytically ! ! D9 D(22,1,12,13) 1.0453 calculate D2E/DX2 analytically ! ! D10 D(22,1,12,14) -169.2438 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 119.8096 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -123.8252 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 0.0012 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,6) 0.0013 calculate D2E/DX2 analytically ! ! D15 D(3,2,5,7) 116.3665 calculate D2E/DX2 analytically ! ! D16 D(3,2,5,8) -119.8071 calculate D2E/DX2 analytically ! ! D17 D(4,2,5,6) -116.3641 calculate D2E/DX2 analytically ! ! D18 D(4,2,5,7) 0.0012 calculate D2E/DX2 analytically ! ! D19 D(4,2,5,8) 123.8276 calculate D2E/DX2 analytically ! ! D20 D(2,5,8,14) 32.1994 calculate D2E/DX2 analytically ! ! D21 D(2,5,8,23) -169.8851 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,14) -88.5244 calculate D2E/DX2 analytically ! ! D23 D(6,5,8,23) 69.3912 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,14) 155.9536 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,23) -46.1308 calculate D2E/DX2 analytically ! ! D26 D(5,8,14,12) -33.6651 calculate D2E/DX2 analytically ! ! D27 D(5,8,14,15) 156.0459 calculate D2E/DX2 analytically ! ! D28 D(23,8,14,12) 169.2422 calculate D2E/DX2 analytically ! ! D29 D(23,8,14,15) -1.0469 calculate D2E/DX2 analytically ! ! D30 D(16,9,10,11) -0.0027 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,17) -151.699 calculate D2E/DX2 analytically ! ! D32 D(19,9,10,11) 151.6964 calculate D2E/DX2 analytically ! ! D33 D(19,9,10,17) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) -179.1152 calculate D2E/DX2 analytically ! ! D35 D(10,9,19,21) 0.314 calculate D2E/DX2 analytically ! ! D36 D(16,9,19,20) -25.496 calculate D2E/DX2 analytically ! ! D37 D(16,9,19,21) 153.9333 calculate D2E/DX2 analytically ! ! D38 D(9,10,17,18) 179.1148 calculate D2E/DX2 analytically ! ! D39 D(9,10,17,21) -0.3143 calculate D2E/DX2 analytically ! ! D40 D(11,10,17,18) 25.4983 calculate D2E/DX2 analytically ! ! D41 D(11,10,17,21) -153.9309 calculate D2E/DX2 analytically ! ! D42 D(1,12,14,8) -0.0003 calculate D2E/DX2 analytically ! ! D43 D(1,12,14,15) 170.3296 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,8) -170.3303 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,15) -0.0004 calculate D2E/DX2 analytically ! ! D46 D(10,17,21,19) 0.5109 calculate D2E/DX2 analytically ! ! D47 D(18,17,21,19) -179.0373 calculate D2E/DX2 analytically ! ! D48 D(9,19,21,17) -0.5108 calculate D2E/DX2 analytically ! ! D49 D(20,19,21,17) 179.0375 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 1.299902 -1.357294 0.303179 2 6 0 2.403919 -0.761342 -0.501581 3 1 0 3.375438 -1.129415 -0.067082 4 1 0 2.362216 -1.144065 -1.555905 5 6 0 2.403858 0.761614 -0.501330 6 1 0 3.375358 1.129621 -0.066730 7 1 0 2.362103 1.144684 -1.555526 8 6 0 1.299812 1.357212 0.303648 9 6 0 -0.271611 0.704314 -1.030514 10 6 0 -0.271547 -0.704120 -1.030728 11 1 0 0.153690 -1.348594 -1.804233 12 6 0 0.834190 -0.698869 1.438912 13 1 0 0.331239 -1.254754 2.244761 14 6 0 0.834142 0.698368 1.439149 15 1 0 0.331146 1.253942 2.245186 16 1 0 0.153601 1.349068 -1.803797 17 6 0 -1.467322 -1.139655 -0.257350 18 8 0 -1.952034 -2.219601 0.040087 19 6 0 -1.467418 1.139510 -0.257005 20 8 0 -1.952224 2.219322 0.040767 21 8 0 -2.159095 -0.000172 0.198932 22 1 0 1.150847 -2.444340 0.196837 23 1 0 1.150659 2.444278 0.197663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490521 0.000000 3 H 2.120583 1.126106 0.000000 4 H 2.151783 1.122415 1.800951 0.000000 5 C 2.521056 1.522956 2.169914 2.178412 0.000000 6 H 3.260229 2.169914 2.259036 2.900646 1.126107 7 H 3.292862 2.178412 2.900661 2.288749 1.122415 8 C 2.714505 2.521054 3.260211 3.292875 1.490518 9 C 2.915238 3.096187 4.194249 3.260304 2.727903 10 C 2.162266 2.727891 3.796049 2.721409 3.096197 11 H 2.398971 2.665576 3.666795 2.231834 3.348700 12 C 1.392947 2.496691 2.985185 3.391458 2.891610 13 H 2.172226 3.475896 3.824588 4.310705 3.987795 14 C 2.394391 2.891606 3.473861 3.834047 2.496691 15 H 3.395354 3.987792 4.504962 4.931934 3.475898 16 H 3.616316 3.348660 4.420326 3.339932 2.665555 17 C 2.831799 3.897342 4.846507 4.043714 4.319767 18 O 3.374593 4.625392 5.438929 4.724058 5.306089 19 C 3.769071 4.319758 5.351387 4.644131 3.897342 20 O 4.841215 5.306080 6.293620 5.698783 4.625390 21 O 3.717163 4.678803 5.654821 4.982990 4.678806 22 H 1.102359 2.211439 2.597593 2.496044 3.512210 23 H 3.805963 3.512208 4.217939 4.173617 2.211438 6 7 8 9 10 6 H 0.000000 7 H 1.800951 0.000000 8 C 2.120582 2.151780 0.000000 9 C 3.796070 2.721399 2.162322 0.000000 10 C 4.194259 3.260306 2.915273 1.408434 0.000000 11 H 4.420363 3.339966 3.616372 2.234715 1.092924 12 C 3.473884 3.834040 2.394388 3.047914 2.705883 13 H 4.504986 4.931925 3.395352 3.863781 3.375704 14 C 2.985202 3.391451 1.392941 2.705912 3.047920 15 H 3.824609 4.310699 2.172221 3.375739 3.863788 16 H 3.666780 2.231791 2.398998 1.092922 2.234719 17 C 5.351401 4.644131 3.769097 2.329748 1.489188 18 O 6.293632 5.698787 4.841235 3.538260 2.503470 19 C 4.846522 4.043688 2.831835 1.489183 2.329749 20 O 5.438946 4.724025 3.374623 2.503468 3.538261 21 O 5.654836 4.982975 3.717189 2.360176 2.360179 22 H 4.217952 4.173609 3.805968 3.666578 2.560954 23 H 2.597597 2.496039 1.102358 2.561005 3.666610 11 12 13 14 15 11 H 0.000000 12 C 3.376864 0.000000 13 H 4.053971 1.100618 0.000000 14 C 3.895202 1.397238 2.171776 0.000000 15 H 4.816895 2.171774 2.508696 1.100619 0.000000 16 H 2.697662 3.895177 4.816873 3.376869 4.053989 17 C 2.250374 2.892846 3.083607 3.398996 3.902112 18 O 2.931594 3.468772 3.317356 4.270210 4.705409 19 C 3.348518 3.398996 3.902115 2.892874 3.083648 20 O 4.535298 4.270217 4.705423 3.468805 3.317409 21 O 3.343634 3.314435 3.458491 3.314448 3.458505 22 H 2.489832 2.165569 2.506165 3.394150 4.306382 23 H 4.403114 3.394146 4.306379 2.165565 2.506162 16 17 18 19 20 16 H 0.000000 17 C 3.348526 0.000000 18 O 4.535306 1.220532 0.000000 19 C 2.250373 2.279166 3.406867 0.000000 20 O 2.931596 3.406866 4.438923 1.220532 0.000000 21 O 3.343640 1.408959 2.234719 1.408961 2.234719 22 H 4.403065 2.960286 3.114955 4.461532 5.603851 23 H 2.489870 4.461551 5.603865 2.960316 3.114981 21 22 23 21 O 0.000000 22 H 4.114568 0.000000 23 H 4.114585 4.888618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303908 -1.357257 0.296868 2 6 0 2.401973 -0.761483 -0.516127 3 1 0 3.376660 -1.129534 -0.088765 4 1 0 2.352457 -1.144370 -1.570053 5 6 0 2.401984 0.761473 -0.516114 6 1 0 3.376687 1.129502 -0.088768 7 1 0 2.352452 1.144378 -1.570033 8 6 0 1.303948 1.357249 0.296911 9 6 0 -0.277328 0.704215 -1.025493 10 6 0 -0.277330 -0.704218 -1.025486 11 1 0 0.142147 -1.348834 -1.802012 12 6 0 0.846637 -0.698632 1.435910 13 1 0 0.349633 -1.254366 2.245543 14 6 0 0.846655 0.698606 1.435927 15 1 0 0.349659 1.254330 2.245574 16 1 0 0.142185 1.348828 -1.802000 17 6 0 -1.467374 -1.139575 -0.243219 18 8 0 -1.949924 -2.219451 0.057964 19 6 0 -1.467362 1.139590 -0.243232 20 8 0 -1.949904 2.219472 0.057946 21 8 0 -2.155702 0.000012 0.217986 22 1 0 1.154021 -2.444313 0.191803 23 1 0 1.154065 2.444306 0.191860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579946 0.8578338 0.6507822 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5572366077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: TSENDO_PRDTOPTfinally.chk 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484620 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424718 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306294 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442578 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403444 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.403800 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404013 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403918 Diff= 0.959D-04 RMSDP= 0.104D-04. It= 9 PL= 0.180D-04 DiagD=F ESCF= -1.403919 Diff=-0.176D-05 RMSDP= 0.174D-04. It= 10 PL= 0.673D-05 DiagD=F ESCF= -1.403923 Diff=-0.332D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403921 Diff= 0.136D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.411D-05 DiagD=F ESCF= -1.403921 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.403921 Diff=-0.384D-07 RMSDP= 0.293D-05. It= 14 PL= 0.446D-05 DiagD=F ESCF= -1.403921 Diff= 0.782D-07 RMSDP= 0.221D-05. It= 15 PL= 0.345D-05 DiagD=F ESCF= -1.403921 Diff=-0.773D-07 RMSDP= 0.699D-05. It= 16 PL= 0.334D-06 DiagD=F ESCF= -1.403922 Diff=-0.436D-06 RMSDP= 0.624D-07. It= 17 PL= 0.166D-06 DiagD=F ESCF= -1.403922 Diff= 0.334D-06 RMSDP= 0.456D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 53 J= 49 Difference= 1.6764822820D-04 Max difference between analytic and numerical forces: I= 59 Difference= 1.1630226311D-04 Energy= -0.051594175826 NIter= 18. Dipole moment= 2.305279 -0.000024 -0.758423 ********************************************************************** 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 -- -1.55309 -1.45891 -1.44119 -1.36635 -1.22981 Alpha occ. eigenvalues -- -1.19316 -1.18300 -0.97000 -0.89299 -0.87037 Alpha occ. eigenvalues -- -0.83208 -0.81044 -0.68082 -0.66072 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62923 -0.60028 -0.58564 -0.57164 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54050 -0.52977 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45830 -0.45292 -0.44566 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36843 -0.34510 Alpha virt. eigenvalues -- -0.03568 -0.02012 0.02873 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09394 0.10661 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18343 0.19149 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083330 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140057 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.900616 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.909891 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140057 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900615 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909891 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.083323 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206943 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.206921 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.826753 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150338 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847307 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150343 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847307 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826752 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678936 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265199 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678933 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265200 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258705 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861292 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861291 Mulliken atomic charges: 1 1 C -0.083330 2 C -0.140057 3 H 0.099384 4 H 0.090109 5 C -0.140057 6 H 0.099385 7 H 0.090109 8 C -0.083323 9 C -0.206943 10 C -0.206921 11 H 0.173247 12 C -0.150338 13 H 0.152693 14 C -0.150343 15 H 0.152693 16 H 0.173248 17 C 0.321064 18 O -0.265199 19 C 0.321067 20 O -0.265200 21 O -0.258705 22 H 0.138708 23 H 0.138709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055378 2 C 0.049436 3 H 0.000000 4 H 0.000000 5 C 0.049437 6 H 0.000000 7 H 0.000000 8 C 0.055386 9 C -0.033695 10 C -0.033674 11 H 0.000000 12 C 0.002356 13 H 0.000000 14 C 0.002350 15 H 0.000000 16 H 0.000000 17 C 0.321064 18 O -0.265199 19 C 0.321067 20 O -0.265200 21 O -0.258705 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066123 2 C -0.041948 3 H 0.050522 4 H 0.036099 5 C -0.041961 6 H 0.050526 7 H 0.036103 8 C -0.066062 9 C -0.150932 10 C -0.150864 11 H 0.116782 12 C -0.189056 13 H 0.147411 14 C -0.189092 15 H 0.147410 16 H 0.116785 17 C 1.115237 18 O -0.710972 19 C 1.115254 20 O -0.710976 21 O -0.810027 22 H 0.098153 23 H 0.098148 Sum of APT charges= 0.00042 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032031 2 C 0.044673 3 H 0.000000 4 H 0.000000 5 C 0.044668 6 H 0.000000 7 H 0.000000 8 C 0.032087 9 C -0.034147 10 C -0.034081 11 H 0.000000 12 C -0.041645 13 H 0.000000 14 C -0.041682 15 H 0.000000 16 H 0.000000 17 C 1.115237 18 O -0.710972 19 C 1.115254 20 O -0.710976 21 O -0.810027 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00042 Full mass-weighted force constant matrix: Low frequencies --- -805.7286 -6.9188 -5.0876 -3.7065 0.0148 0.0592 Low frequencies --- 0.1129 62.1248 111.5594 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5192529 23.7039338 8.9941051 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 -- -805.7286 62.1242 111.5593 Red. masses -- 6.6934 4.3302 6.7952 Frc consts -- 2.5602 0.0098 0.0498 IR Inten -- 71.2036 1.5357 3.4295 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 2 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 3 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 4 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 5 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 6 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 7 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 8 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 11 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 12 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 13 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 14 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 15 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 16 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 17 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 18 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 19 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 20 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 23 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 4 5 6 A A A Frequencies -- 113.4378 166.1697 188.0507 Red. masses -- 7.1849 15.5286 2.2246 Frc consts -- 0.0545 0.2526 0.0464 IR Inten -- 0.2307 0.9948 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.06 0.02 0.00 0.00 0.09 -0.05 0.02 2 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 3 1 0.07 0.16 -0.12 0.01 0.00 -0.04 0.11 0.24 0.37 4 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 5 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 6 1 -0.07 0.16 0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 7 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 8 6 -0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 -0.02 9 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 10 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 11 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 12 6 0.07 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 13 1 0.15 0.08 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 14 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 15 1 -0.15 0.08 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 16 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 17 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 18 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 19 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 20 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 21 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 22 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 23 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 7 8 9 A A A Frequencies -- 221.7651 241.3909 340.2338 Red. masses -- 4.0747 3.2238 3.0428 Frc consts -- 0.1181 0.1107 0.2075 IR Inten -- 4.7196 0.6234 0.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 2 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 3 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 4 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 5 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 6 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 7 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 8 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 10 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 11 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 12 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 13 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 14 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 15 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 16 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 17 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 18 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 19 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 20 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 21 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 22 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 23 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 10 11 12 A A A Frequencies -- 392.3187 447.4870 492.1937 Red. masses -- 10.8585 7.7063 2.1126 Frc consts -- 0.9847 0.9092 0.3015 IR Inten -- 18.5156 0.2219 0.3163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 2 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 3 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 4 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 5 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 6 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 7 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 8 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 9 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 10 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 11 1 -0.20 -0.01 0.11 0.08 -0.18 0.37 -0.03 0.05 -0.07 12 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 13 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 14 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 15 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 16 1 -0.20 0.01 0.11 -0.08 -0.18 -0.37 0.03 0.05 0.07 17 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 18 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 19 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 20 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 21 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 22 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 23 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 13 14 15 A A A Frequencies -- 549.6693 583.2183 600.5305 Red. masses -- 6.4133 5.5395 5.4344 Frc consts -- 1.1416 1.1102 1.1547 IR Inten -- 11.9158 0.8335 0.8057 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.09 -0.06 0.12 0.05 0.31 0.02 2 6 0.06 -0.09 -0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 3 1 0.08 -0.10 -0.12 -0.19 0.14 0.08 0.16 -0.13 -0.28 4 1 0.05 -0.05 -0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 5 6 -0.06 -0.09 0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 6 1 -0.08 -0.10 0.12 0.19 0.14 -0.08 0.16 0.13 -0.28 7 1 -0.05 -0.05 0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 8 6 -0.04 0.02 0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 9 6 -0.19 0.13 0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 10 6 0.19 0.13 -0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 11 1 0.31 0.33 -0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 12 6 0.01 0.06 -0.06 -0.10 -0.18 0.17 -0.11 0.02 0.19 13 1 -0.05 0.02 -0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.01 14 6 -0.01 0.06 0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 15 1 0.05 0.02 0.12 0.09 -0.04 -0.26 -0.15 0.19 0.01 16 1 -0.31 0.33 0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 17 6 0.23 -0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 18 8 -0.19 0.09 0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 19 6 -0.23 -0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 20 8 0.19 0.09 -0.09 0.05 0.03 -0.02 0.02 0.01 0.02 21 8 0.00 -0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 22 1 -0.03 0.02 0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 23 1 0.03 0.02 -0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 16 17 18 A A A Frequencies -- 677.8084 698.2979 732.2334 Red. masses -- 7.2756 12.1317 5.9039 Frc consts -- 1.9694 3.4854 1.8650 IR Inten -- 6.6592 1.3695 5.9778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 2 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 3 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 4 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 5 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 7 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 8 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 9 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 10 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 11 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 12 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 13 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 14 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 16 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 17 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 18 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 19 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 20 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 21 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 22 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 23 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 19 20 21 A A A Frequencies -- 773.3542 800.2593 801.6659 Red. masses -- 6.3601 1.2577 1.1396 Frc consts -- 2.2412 0.4745 0.4315 IR Inten -- 2.2855 1.0612 62.4431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 2 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 3 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 4 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.13 0.08 -0.01 5 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 6 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 7 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.13 -0.08 -0.01 8 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 10 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 11 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.07 0.01 0.05 12 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 13 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 14 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 15 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 16 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.07 -0.01 0.05 17 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 -0.39 0.08 -0.27 23 1 0.13 0.05 0.12 0.07 0.05 0.03 -0.39 -0.08 -0.27 22 23 24 A A A Frequencies -- 879.6902 895.6787 973.8976 Red. masses -- 1.5260 1.1394 1.5955 Frc consts -- 0.6958 0.5386 0.8916 IR Inten -- 1.6699 15.6676 0.1970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 2 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 3 1 -0.15 0.02 0.20 0.01 -0.11 -0.09 0.12 -0.03 -0.14 4 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 5 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 6 1 0.15 0.02 -0.20 0.01 0.11 -0.09 -0.12 -0.03 0.14 7 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 8 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 9 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 10 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 11 1 0.02 0.06 0.01 0.35 -0.09 0.31 -0.30 0.15 -0.31 12 6 -0.01 0.05 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 13 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 14 6 0.01 0.05 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 15 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 16 1 -0.02 0.06 -0.01 0.35 0.09 0.31 0.30 0.15 0.31 17 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 23 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 25 26 27 A A A Frequencies -- 980.6906 982.6917 995.0468 Red. masses -- 1.3114 1.4247 1.9020 Frc consts -- 0.7431 0.8106 1.1095 IR Inten -- 1.7928 6.1736 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 2 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 3 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 4 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 5 6 0.01 0.03 -0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 6 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 7 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 8 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 9 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 10 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 11 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 12 6 -0.05 0.00 0.00 0.11 -0.02 0.06 -0.04 -0.06 0.08 13 1 0.19 -0.01 0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 14 6 -0.05 0.00 0.00 -0.11 -0.02 -0.06 0.04 -0.06 -0.08 15 1 0.19 0.01 0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 16 1 -0.24 -0.18 -0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 17 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.38 0.05 -0.23 0.20 -0.03 0.14 0.27 0.06 0.14 23 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.27 0.06 -0.14 28 29 30 A A A Frequencies -- 1058.8281 1060.3935 1071.6396 Red. masses -- 2.1773 1.6504 1.9805 Frc consts -- 1.4382 1.0934 1.3400 IR Inten -- 1.7602 2.2448 6.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 0.04 0.01 0.02 2 6 -0.10 0.14 0.07 0.01 -0.01 0.12 -0.03 0.00 -0.04 3 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 -0.09 -0.01 0.15 4 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 0.10 -0.04 -0.02 5 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 0.03 0.00 0.04 6 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 0.09 -0.01 -0.15 7 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 -0.10 -0.04 0.02 8 6 0.07 -0.07 -0.02 0.04 0.04 0.04 -0.04 0.01 -0.02 9 6 -0.03 -0.01 0.05 0.04 0.02 0.00 0.06 0.03 -0.09 10 6 -0.03 0.01 0.05 -0.04 0.02 -0.01 -0.06 0.03 0.09 11 1 -0.04 0.20 -0.11 0.06 -0.19 0.22 -0.56 -0.30 0.08 12 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 13 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 0.03 -0.02 0.02 14 6 0.01 0.02 -0.02 -0.05 0.00 0.04 0.02 0.00 0.00 15 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 -0.03 -0.02 -0.02 16 1 -0.04 -0.20 -0.11 -0.06 -0.19 -0.22 0.56 -0.30 -0.08 17 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.03 0.03 -0.05 18 8 0.01 0.03 -0.01 0.00 0.02 0.00 0.01 0.06 0.00 19 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.03 0.03 0.05 20 8 0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.06 0.00 21 8 0.03 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.16 0.00 22 1 0.25 0.09 -0.45 0.21 -0.01 0.08 -0.04 0.03 -0.04 23 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 0.04 0.03 0.04 31 32 33 A A A Frequencies -- 1093.9912 1099.5480 1099.7080 Red. masses -- 1.5683 2.4003 1.7791 Frc consts -- 1.1059 1.7098 1.2677 IR Inten -- 5.1815 7.7721 13.8921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 2 6 0.03 -0.03 -0.02 -0.01 0.02 0.01 -0.10 -0.01 0.02 3 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 4 1 0.06 0.05 -0.05 0.01 0.03 0.00 -0.08 -0.25 0.10 5 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 6 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 7 1 0.06 -0.05 -0.05 0.01 -0.03 0.00 0.08 -0.25 -0.10 8 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 9 6 -0.10 -0.02 0.06 0.13 -0.01 -0.10 -0.04 -0.02 -0.01 10 6 -0.10 0.02 0.06 0.13 0.01 -0.10 0.04 -0.02 0.01 11 1 0.28 0.55 -0.16 0.43 0.42 -0.28 -0.01 0.12 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 13 1 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.14 -0.34 -0.19 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 15 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 16 1 0.28 -0.55 -0.16 0.43 -0.42 -0.28 0.01 0.12 0.14 17 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 18 8 0.02 0.05 -0.02 -0.04 -0.07 0.02 0.00 -0.02 0.00 19 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 20 8 0.02 -0.05 -0.02 -0.04 0.07 0.02 0.00 -0.02 0.00 21 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 22 1 0.03 -0.03 0.16 0.03 0.00 -0.06 -0.05 0.11 -0.16 23 1 0.03 0.03 0.16 0.03 0.00 -0.06 0.05 0.11 0.16 34 35 36 A A A Frequencies -- 1165.4316 1170.6616 1182.0042 Red. masses -- 1.2116 1.1505 1.2197 Frc consts -- 0.9696 0.9290 1.0040 IR Inten -- 1.6825 1.5374 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 2 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 3 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 4 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 5 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 6 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 7 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 8 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 11 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 12 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 13 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.39 0.25 14 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 15 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.39 0.25 16 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 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 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 23 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 37 38 39 A A A Frequencies -- 1201.4818 1204.1817 1209.2905 Red. masses -- 1.4192 1.1358 3.1742 Frc consts -- 1.2070 0.9703 2.7349 IR Inten -- 1.1234 29.3110 238.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 2 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 3 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 4 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 -0.01 -0.13 0.04 5 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 6 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 7 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.01 -0.13 -0.04 8 6 0.03 -0.08 0.02 0.01 0.01 -0.02 -0.02 0.00 0.00 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.02 10 6 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.02 11 1 -0.07 0.01 -0.04 0.03 0.07 -0.06 0.33 0.34 -0.16 12 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 13 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 -0.02 0.14 0.07 14 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 15 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.14 -0.07 16 1 -0.07 -0.01 -0.04 -0.03 0.07 0.06 -0.33 0.34 0.16 17 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 19 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 21 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 22 1 -0.14 0.09 0.16 -0.33 0.01 0.46 0.18 0.00 -0.30 23 1 -0.14 -0.09 0.16 0.33 0.01 -0.46 -0.18 0.00 0.30 40 41 42 A A A Frequencies -- 1240.4168 1306.5166 1335.6199 Red. masses -- 1.1158 2.8538 1.3216 Frc consts -- 1.0115 2.8701 1.3890 IR Inten -- 2.6736 11.1442 0.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 2 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 3 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 4 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 5 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 6 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 7 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 8 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 9 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 11 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 12 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 13 1 -0.02 0.04 0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 14 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 15 1 -0.02 -0.04 0.04 -0.01 -0.08 0.05 0.07 0.39 -0.22 16 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 17 6 0.00 0.00 0.00 0.09 -0.04 -0.05 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.09 -0.04 0.05 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 23 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 43 44 45 A A A Frequencies -- 1391.4174 1391.6117 1403.8963 Red. masses -- 1.1131 8.0318 1.4181 Frc consts -- 1.2697 9.1643 1.6467 IR Inten -- 2.6394 207.3774 10.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 2 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 3 1 -0.07 0.25 0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 4 1 -0.44 0.24 -0.08 -0.16 0.06 -0.02 0.48 -0.12 0.03 5 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 6 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 7 1 0.44 0.24 0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 8 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 11 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 12 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 13 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 14 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 15 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 16 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 17 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 18 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 20 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.28 0.00 0.18 -0.01 0.00 0.01 22 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.09 0.04 -0.09 23 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.09 -0.04 -0.09 46 47 48 A A A Frequencies -- 1408.3120 1441.3755 1480.5054 Red. masses -- 2.1389 2.3179 5.6671 Frc consts -- 2.4994 2.8372 7.3186 IR Inten -- 1.4333 3.1139 98.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 2 6 0.03 0.22 -0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 3 1 -0.05 -0.34 -0.24 0.17 0.30 -0.19 -0.13 -0.16 0.09 4 1 0.20 -0.38 0.16 0.26 0.35 -0.10 -0.08 -0.10 0.04 5 6 0.03 -0.22 -0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 6 1 -0.05 0.34 -0.24 -0.17 0.30 0.19 -0.13 0.16 0.09 7 1 0.20 0.38 0.16 -0.26 0.35 0.10 -0.08 0.10 0.04 8 6 -0.03 0.05 0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 11 1 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 12 6 0.00 -0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 13 1 0.00 -0.07 -0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 14 6 0.00 0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 15 1 0.00 0.07 -0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 16 1 -0.02 0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.18 -0.04 0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 23 1 -0.18 0.04 0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 49 50 51 A A A Frequencies -- 1545.1044 1672.9166 1695.7757 Red. masses -- 4.5406 9.5447 8.4390 Frc consts -- 6.3868 15.7384 14.2980 IR Inten -- 2.8039 13.5560 18.2349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 2 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 3 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 4 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 5 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 6 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 7 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 8 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 11 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 12 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 13 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 14 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 15 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 16 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 23 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 52 53 54 A A A Frequencies -- 2099.3823 2175.8105 2985.4785 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1677 35.9190 5.7039 IR Inten -- 616.7282 199.7062 0.5100 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 -0.04 0.00 -0.05 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 10 6 -0.04 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 11 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 17 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 18 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 19 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 20 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 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 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3008.0012 3078.3832 3079.2787 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8244 5.8569 5.8771 IR Inten -- 11.2975 6.3414 2.0304 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 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 3 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 4 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.54 5 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 6 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 7 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.6005 3165.5575 3179.3000 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3640 6.3611 6.4193 IR Inten -- 49.0821 10.7064 46.5887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 13 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 14 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 15 1 0.07 -0.08 -0.12 -0.09 0.10 0.14 0.31 -0.35 -0.51 16 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 23 1 -0.09 0.67 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 61 62 63 A A A Frequencies -- 3189.6774 3219.8765 3226.6920 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5150 6.6005 6.6707 IR Inten -- 73.6623 52.8422 86.2104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 11 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 16 1 -0.01 -0.02 0.02 0.27 0.42 -0.50 -0.27 -0.42 0.50 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 23 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.617612103.835572773.18783 X 0.99984 0.00000 -0.01762 Y 0.00000 1.00000 0.00000 Z 0.01762 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) 0.06037 0.04117 0.03123 Rotational constants (GHZ): 1.25799 0.85783 0.65078 1 imaginary frequencies ignored. Zero-point vibrational energy 485708.6 (Joules/Mol) 116.08713 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.38 160.51 163.21 239.08 270.56 (Kelvin) 319.07 347.31 489.52 564.46 643.83 708.16 790.85 839.12 864.03 975.21 1004.69 1053.52 1112.68 1151.39 1153.42 1265.68 1288.68 1401.22 1410.99 1413.87 1431.65 1523.42 1525.67 1541.85 1574.01 1582.00 1582.23 1676.79 1684.32 1700.64 1728.66 1732.55 1739.90 1784.68 1879.78 1921.66 2001.94 2002.22 2019.89 2026.24 2073.82 2130.11 2223.06 2406.95 2439.84 3020.54 3130.50 4295.43 4327.84 4429.10 4430.39 4553.15 4554.53 4574.30 4589.23 4632.68 4642.48 Zero-point correction= 0.184997 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148845 Sum of electronic and zero-point Energies= 0.133402 Sum of electronic and thermal Energies= 0.143594 Sum of electronic and thermal Enthalpies= 0.144538 Sum of electronic and thermal Free Energies= 0.097251 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.448 99.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.705 33.486 27.581 Vibration 1 0.597 1.972 4.389 Vibration 2 0.607 1.940 3.242 Vibration 3 0.607 1.938 3.209 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.793 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 0.678 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 0.343638D-68 -68.463898 -157.643952 Total V=0 0.425072D+17 16.628462 38.288449 Vib (Bot) 0.355284D-82 -82.449424 -189.846815 Vib (Bot) 1 0.332319D+01 0.521556 1.200927 Vib (Bot) 2 0.183529D+01 0.263704 0.607201 Vib (Bot) 3 0.180416D+01 0.256275 0.590095 Vib (Bot) 4 0.121427D+01 0.084316 0.194145 Vib (Bot) 5 0.106504D+01 0.027366 0.063012 Vib (Bot) 6 0.891290D+00 -0.049981 -0.115086 Vib (Bot) 7 0.811780D+00 -0.090562 -0.208526 Vib (Bot) 8 0.545677D+00 -0.263065 -0.605729 Vib (Bot) 9 0.456855D+00 -0.340222 -0.783390 Vib (Bot) 10 0.384003D+00 -0.415665 -0.957104 Vib (Bot) 11 0.336226D+00 -0.473369 -1.089972 Vib (Bot) 12 0.285594D+00 -0.544251 -1.253184 Vib (Bot) 13 0.260435D+00 -0.584300 -1.345400 Vib (Bot) 14 0.248511D+00 -0.604655 -1.392269 Vib (V=0) 0.439477D+03 2.642937 6.085586 Vib (V=0) 1 0.386060D+01 0.586655 1.350822 Vib (V=0) 2 0.240218D+01 0.380605 0.876376 Vib (V=0) 3 0.237216D+01 0.375144 0.863802 Vib (V=0) 4 0.181319D+01 0.258442 0.595086 Vib (V=0) 5 0.167657D+01 0.224421 0.516748 Vib (V=0) 6 0.152196D+01 0.182403 0.419997 Vib (V=0) 7 0.145341D+01 0.162388 0.373911 Vib (V=0) 8 0.124011D+01 0.093460 0.215200 Vib (V=0) 9 0.117729D+01 0.070882 0.163212 Vib (V=0) 10 0.113044D+01 0.053249 0.122610 Vib (V=0) 11 0.110253D+01 0.042392 0.097612 Vib (V=0) 12 0.107582D+01 0.031738 0.073079 Vib (V=0) 13 0.106376D+01 0.026844 0.061811 Vib (V=0) 14 0.105835D+01 0.024630 0.056714 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103564D+07 6.015210 13.850533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025726 -0.000059709 -0.000064474 2 6 -0.000001554 0.000009036 -0.000004315 3 1 0.000000248 -0.000004102 -0.000001258 4 1 0.000005808 0.000002306 -0.000005008 5 6 -0.000000701 -0.000009314 -0.000004599 6 1 0.000000186 0.000004034 -0.000001255 7 1 0.000006041 -0.000002367 -0.000004997 8 6 0.000024456 0.000060459 -0.000068019 9 6 -0.000010089 0.000086359 -0.000047674 10 6 -0.000012119 -0.000086000 -0.000049357 11 1 -0.000000500 -0.000005482 -0.000000186 12 6 -0.000022324 0.000032517 0.000112603 13 1 -0.000004907 -0.000000102 0.000003227 14 6 -0.000023964 -0.000034345 0.000115109 15 1 -0.000004777 0.000000190 0.000003314 16 1 -0.000000795 0.000005681 -0.000000559 17 6 0.000023222 -0.000016842 0.000022184 18 8 -0.000005631 -0.000004795 -0.000005234 19 6 0.000022821 0.000017054 0.000022993 20 8 -0.000005595 0.000004659 -0.000005382 21 8 0.000000334 0.000000137 0.000002398 22 1 -0.000007924 -0.000000399 -0.000009632 23 1 -0.000007961 0.000001027 -0.000009879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115109 RMS 0.000031844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104890 RMS 0.000017440 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. Eigenvalues --- -0.04118 0.00142 0.00601 0.00743 0.00778 Eigenvalues --- 0.00967 0.01151 0.01242 0.01356 0.01399 Eigenvalues --- 0.01611 0.01782 0.02000 0.02158 0.02431 Eigenvalues --- 0.02755 0.03119 0.03341 0.03763 0.04188 Eigenvalues --- 0.04354 0.04489 0.05964 0.07114 0.07587 Eigenvalues --- 0.08399 0.08447 0.08707 0.09556 0.10627 Eigenvalues --- 0.10715 0.11156 0.11242 0.12455 0.14379 Eigenvalues --- 0.17071 0.17129 0.17258 0.21922 0.28119 Eigenvalues --- 0.30275 0.30676 0.31341 0.31448 0.31943 Eigenvalues --- 0.32507 0.33842 0.34093 0.35545 0.36204 Eigenvalues --- 0.36364 0.37388 0.38809 0.38929 0.39674 Eigenvalues --- 0.39871 0.43952 0.49114 0.55316 0.61642 Eigenvalues --- 0.67784 1.17408 1.185791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01590 0.36261 0.11622 -0.10677 0.14275 R6 R7 R8 R9 R10 1 -0.01251 0.00154 -0.00002 0.00410 0.15326 R11 R12 R13 R14 R15 1 -0.02699 0.01720 0.00154 -0.00002 -0.01589 R16 R17 R18 R19 R20 1 0.15325 -0.02698 0.01719 0.36258 -0.10676 R21 R22 R23 R24 R25 1 0.11621 0.14274 -0.01251 -0.11704 0.13256 R26 R27 R28 R29 R30 1 -0.01041 0.00137 0.21444 -0.01041 0.13257 R31 R32 R33 R34 R35 1 0.00137 0.21446 0.00107 0.10307 0.00107 R36 R37 R38 R39 A1 1 -0.00284 0.00502 -0.00284 0.00502 0.04114 A2 A3 A4 A5 A6 1 0.00236 0.02603 -0.01338 0.00358 0.01480 A7 A8 A9 A10 A11 1 0.00099 -0.00852 0.00120 -0.00852 0.00120 A12 A13 A14 A15 A16 1 0.01480 0.00099 -0.01338 0.00358 0.04113 A17 A18 A19 A20 A21 1 0.00235 0.02602 0.05869 0.01986 0.01852 A22 A23 A24 A25 A26 1 0.05870 0.01986 0.01853 0.02114 0.01416 A27 A28 A29 A30 A31 1 -0.03708 0.01417 0.02114 -0.03708 0.00737 A32 A33 A34 A35 A36 1 -0.01402 0.00671 0.00737 -0.01402 0.00671 A37 D1 D2 D3 D4 1 -0.01115 0.11623 0.11184 0.12698 -0.07971 D5 D6 D7 D8 D9 1 -0.08409 -0.06895 -0.14904 -0.13354 0.04917 D10 D11 D12 D13 D14 1 0.06467 -0.01336 -0.01641 0.00000 0.00000 D15 D16 D17 D18 D19 1 -0.00305 0.01335 0.00305 0.00000 0.01640 D20 D21 D22 D23 D24 1 -0.12698 0.06894 -0.11623 0.07969 -0.11184 D25 D26 D27 D28 D29 1 0.08408 0.13354 0.14904 -0.06466 -0.04915 D30 D31 D32 D33 D34 1 0.00001 -0.20293 0.20293 0.00000 -0.04061 D35 D36 D37 D38 D39 1 -0.03233 0.16216 0.17043 0.04061 0.03234 D40 D41 D42 D43 D44 1 -0.16216 -0.17044 0.00000 -0.00959 0.00960 D45 D46 D47 D48 D49 1 0.00000 -0.05271 -0.05929 0.05271 0.05929 Angle between quadratic step and forces= 69.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037193 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81668 0.00001 0.00000 0.00000 0.00000 2.81668 R2 4.08609 -0.00001 0.00000 0.00028 0.00028 4.08637 R3 4.53340 0.00000 0.00000 0.00069 0.00069 4.53409 R4 2.63229 0.00010 0.00000 0.00021 0.00021 2.63249 R5 5.35132 -0.00002 0.00000 -0.00141 -0.00141 5.34992 R6 2.08316 0.00001 0.00000 -0.00001 -0.00001 2.08315 R7 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R8 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R9 2.87797 0.00001 0.00000 0.00000 0.00000 2.87797 R10 5.15497 -0.00001 0.00000 -0.00010 -0.00010 5.15486 R11 5.03721 0.00001 0.00000 0.00044 0.00044 5.03765 R12 5.14272 0.00000 0.00000 -0.00029 -0.00029 5.14243 R13 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R14 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R15 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R16 5.15499 -0.00001 0.00000 -0.00013 -0.00013 5.15486 R17 5.03717 0.00001 0.00000 0.00048 0.00048 5.03765 R18 5.14270 0.00000 0.00000 -0.00027 -0.00027 5.14243 R19 4.08620 -0.00001 0.00000 0.00018 0.00018 4.08637 R20 2.63228 0.00010 0.00000 0.00022 0.00022 2.63249 R21 4.53345 0.00000 0.00000 0.00064 0.00064 4.53409 R22 5.35139 -0.00002 0.00000 -0.00147 -0.00147 5.34992 R23 2.08315 0.00001 0.00000 -0.00001 -0.00001 2.08315 R24 2.66155 0.00008 0.00000 0.00012 0.00012 2.66167 R25 5.11343 0.00004 0.00000 0.00117 0.00117 5.11460 R26 2.06532 0.00000 0.00000 -0.00002 -0.00002 2.06530 R27 2.81415 0.00001 0.00000 -0.00003 -0.00003 2.81412 R28 4.83960 -0.00001 0.00000 -0.00043 -0.00043 4.83917 R29 2.06533 0.00000 0.00000 -0.00003 -0.00003 2.06530 R30 5.11338 0.00004 0.00000 0.00122 0.00122 5.11460 R31 2.81416 0.00001 0.00000 -0.00004 -0.00004 2.81412 R32 4.83950 -0.00001 0.00000 -0.00033 -0.00033 4.83917 R33 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R34 2.64040 0.00002 0.00000 0.00000 0.00000 2.64039 R35 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R36 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R37 2.66255 0.00002 0.00000 0.00003 0.00003 2.66257 R38 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R39 2.66255 0.00001 0.00000 0.00002 0.00002 2.66257 A1 2.09309 0.00000 0.00000 -0.00009 -0.00009 2.09300 A2 2.02900 0.00000 0.00000 0.00009 0.00009 2.02909 A3 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A4 1.87549 -0.00001 0.00000 -0.00002 -0.00002 1.87548 A5 1.92124 0.00000 0.00000 0.00007 0.00007 1.92130 A6 1.98200 0.00001 0.00000 0.00000 0.00000 1.98199 A7 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85771 A8 1.90374 0.00000 0.00000 0.00003 0.00003 1.90376 A9 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A10 1.90374 0.00000 0.00000 0.00003 0.00003 1.90376 A11 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A12 1.98200 0.00001 0.00000 0.00000 0.00000 1.98199 A13 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A14 1.87549 -0.00001 0.00000 -0.00002 -0.00002 1.87548 A15 1.92123 0.00000 0.00000 0.00007 0.00007 1.92130 A16 2.09310 0.00000 0.00000 -0.00010 -0.00010 2.09300 A17 2.02901 0.00000 0.00000 0.00008 0.00008 2.02909 A18 2.09390 0.00000 0.00000 0.00003 0.00003 2.09392 A19 2.20162 0.00000 0.00000 0.00010 0.00010 2.20172 A20 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A21 2.10310 0.00001 0.00000 0.00013 0.00013 2.10323 A22 2.20161 0.00000 0.00000 0.00011 0.00011 2.20172 A23 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A24 2.10309 0.00001 0.00000 0.00014 0.00014 2.10323 A25 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A26 2.06330 -0.00001 0.00000 -0.00005 -0.00005 2.06326 A27 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A28 2.06330 -0.00001 0.00000 -0.00005 -0.00005 2.06326 A29 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A30 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A31 2.35212 0.00000 0.00000 0.00002 0.00002 2.35214 A32 1.90276 0.00000 0.00000 -0.00001 -0.00001 1.90274 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 2.35213 0.00000 0.00000 0.00001 0.00001 2.35214 A35 1.90276 0.00000 0.00000 -0.00001 -0.00001 1.90274 A36 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88426 0.00002 0.00000 0.00003 0.00003 1.88429 D1 1.54501 0.00001 0.00000 -0.00024 -0.00024 1.54477 D2 -2.72194 0.00001 0.00000 -0.00026 -0.00026 -2.72220 D3 -0.56202 0.00001 0.00000 -0.00026 -0.00026 -0.56227 D4 -1.21109 0.00000 0.00000 -0.00031 -0.00031 -1.21141 D5 0.80515 0.00000 0.00000 -0.00034 -0.00034 0.80481 D6 2.96507 -0.00001 0.00000 -0.00033 -0.00033 2.96473 D7 -2.72350 -0.00001 0.00000 0.00012 0.00012 -2.72338 D8 0.58758 -0.00001 0.00000 0.00026 0.00026 0.58785 D9 0.01824 0.00000 0.00000 0.00021 0.00021 0.01845 D10 -2.95386 0.00000 0.00000 0.00035 0.00035 -2.95351 D11 2.09107 0.00000 0.00000 -0.00003 -0.00003 2.09104 D12 -2.16116 0.00000 0.00000 -0.00008 -0.00008 -2.16124 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 2.03098 0.00000 0.00000 -0.00008 -0.00008 2.03090 D16 -2.09103 0.00000 0.00000 -0.00002 -0.00002 -2.09104 D17 -2.03094 0.00000 0.00000 0.00004 0.00004 -2.03090 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 2.16120 0.00000 0.00000 0.00004 0.00004 2.16124 D20 0.56198 -0.00001 0.00000 0.00029 0.00029 0.56227 D21 -2.96505 0.00001 0.00000 0.00032 0.00032 -2.96474 D22 -1.54504 -0.00001 0.00000 0.00027 0.00027 -1.54477 D23 1.21110 0.00000 0.00000 0.00030 0.00030 1.21141 D24 2.72190 -0.00001 0.00000 0.00030 0.00030 2.72220 D25 -0.80513 0.00000 0.00000 0.00033 0.00033 -0.80481 D26 -0.58757 0.00001 0.00000 -0.00028 -0.00028 -0.58785 D27 2.72351 0.00001 0.00000 -0.00014 -0.00014 2.72338 D28 2.95383 0.00000 0.00000 -0.00032 -0.00032 2.95351 D29 -0.01827 0.00000 0.00000 -0.00018 -0.00018 -0.01845 D30 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D31 -2.64765 -0.00001 0.00000 -0.00050 -0.00050 -2.64815 D32 2.64760 0.00001 0.00000 0.00054 0.00054 2.64815 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.12615 0.00000 0.00000 0.00025 0.00025 -3.12590 D35 0.00548 0.00000 0.00000 0.00013 0.00013 0.00561 D36 -0.44499 0.00001 0.00000 0.00070 0.00070 -0.44428 D37 2.68664 0.00000 0.00000 0.00059 0.00059 2.68723 D38 3.12614 0.00000 0.00000 -0.00024 -0.00024 3.12590 D39 -0.00549 0.00000 0.00000 -0.00012 -0.00012 -0.00561 D40 0.44503 -0.00001 0.00000 -0.00074 -0.00074 0.44428 D41 -2.68660 0.00000 0.00000 -0.00063 -0.00063 -2.68723 D42 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D43 2.97281 0.00000 0.00000 -0.00014 -0.00014 2.97267 D44 -2.97282 0.00000 0.00000 0.00015 0.00015 -2.97267 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D46 0.00892 0.00000 0.00000 0.00020 0.00020 0.00912 D47 -3.12479 0.00000 0.00000 0.00030 0.00030 -3.12449 D48 -0.00892 0.00000 0.00000 -0.00021 -0.00021 -0.00912 D49 3.12479 0.00000 0.00000 -0.00030 -0.00030 3.12449 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.256021D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,10) 2.1623 -DE/DX = 0.0 ! ! R3 R(1,11) 2.399 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3929 -DE/DX = 0.0001 ! ! R5 R(1,17) 2.8318 -DE/DX = 0.0 ! ! R6 R(1,22) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1261 -DE/DX = 0.0 ! ! R8 R(2,4) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,5) 1.523 -DE/DX = 0.0 ! ! R10 R(2,10) 2.7279 -DE/DX = 0.0 ! ! R11 R(2,11) 2.6656 -DE/DX = 0.0 ! ! R12 R(4,10) 2.7214 -DE/DX = 0.0 ! ! R13 R(5,6) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,7) 1.1224 -DE/DX = 0.0 ! ! R15 R(5,8) 1.4905 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7279 -DE/DX = 0.0 ! ! R17 R(5,16) 2.6656 -DE/DX = 0.0 ! ! R18 R(7,9) 2.7214 -DE/DX = 0.0 ! ! R19 R(8,9) 2.1623 -DE/DX = 0.0 ! ! R20 R(8,14) 1.3929 -DE/DX = 0.0001 ! ! R21 R(8,16) 2.399 -DE/DX = 0.0 ! ! R22 R(8,19) 2.8318 -DE/DX = 0.0 ! ! R23 R(8,23) 1.1024 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4084 -DE/DX = 0.0001 ! ! R25 R(9,14) 2.7059 -DE/DX = 0.0 ! ! R26 R(9,16) 1.0929 -DE/DX = 0.0 ! ! R27 R(9,19) 1.4892 -DE/DX = 0.0 ! ! R28 R(9,23) 2.561 -DE/DX = 0.0 ! ! R29 R(10,11) 1.0929 -DE/DX = 0.0 ! ! R30 R(10,12) 2.7059 -DE/DX = 0.0 ! ! R31 R(10,17) 1.4892 -DE/DX = 0.0 ! ! R32 R(10,22) 2.561 -DE/DX = 0.0 ! ! R33 R(12,13) 1.1006 -DE/DX = 0.0 ! ! R34 R(12,14) 1.3972 -DE/DX = 0.0 ! ! R35 R(14,15) 1.1006 -DE/DX = 0.0 ! ! R36 R(17,18) 1.2205 -DE/DX = 0.0 ! ! R37 R(17,21) 1.409 -DE/DX = 0.0 ! ! R38 R(19,20) 1.2205 -DE/DX = 0.0 ! ! R39 R(19,21) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,12) 119.9251 -DE/DX = 0.0 ! ! A2 A(2,1,22) 116.2534 -DE/DX = 0.0 ! ! A3 A(12,1,22) 119.9713 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4579 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.0787 -DE/DX = 0.0 ! ! A6 A(1,2,5) 113.56 -DE/DX = 0.0 ! ! A7 A(3,2,4) 106.4416 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.0762 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.9461 -DE/DX = 0.0 ! ! A10 A(2,5,6) 109.0762 -DE/DX = 0.0 ! ! A11 A(2,5,7) 109.9461 -DE/DX = 0.0 ! ! A12 A(2,5,8) 113.56 -DE/DX = 0.0 ! ! A13 A(6,5,7) 106.4415 -DE/DX = 0.0 ! ! A14 A(6,5,8) 107.4579 -DE/DX = 0.0 ! ! A15 A(7,5,8) 110.0786 -DE/DX = 0.0 ! ! A16 A(5,8,14) 119.9257 -DE/DX = 0.0 ! ! A17 A(5,8,23) 116.2536 -DE/DX = 0.0 ! ! A18 A(14,8,23) 119.9714 -DE/DX = 0.0 ! ! A19 A(10,9,16) 126.1436 -DE/DX = 0.0 ! ! A20 A(10,9,19) 106.9989 -DE/DX = 0.0 ! ! A21 A(16,9,19) 120.4987 -DE/DX = 0.0 ! ! A22 A(9,10,11) 126.1431 -DE/DX = 0.0 ! ! A23 A(9,10,17) 106.9986 -DE/DX = 0.0 ! ! A24 A(11,10,17) 120.4981 -DE/DX = 0.0 ! ! A25 A(1,12,13) 120.732 -DE/DX = 0.0 ! ! A26 A(1,12,14) 118.2185 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.3265 -DE/DX = 0.0 ! ! A28 A(8,14,12) 118.2186 -DE/DX = 0.0 ! ! A29 A(8,14,15) 120.7321 -DE/DX = 0.0 ! ! A30 A(12,14,15) 120.3262 -DE/DX = 0.0 ! ! A31 A(10,17,18) 134.7666 -DE/DX = 0.0 ! ! A32 A(10,17,21) 109.0199 -DE/DX = 0.0 ! ! A33 A(18,17,21) 116.2113 -DE/DX = 0.0 ! ! A34 A(9,19,20) 134.7669 -DE/DX = 0.0 ! ! A35 A(9,19,21) 109.0199 -DE/DX = 0.0 ! ! A36 A(20,19,21) 116.2111 -DE/DX = 0.0 ! ! A37 A(17,21,19) 107.9599 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 88.5224 -DE/DX = 0.0 ! ! D2 D(12,1,2,4) -155.9555 -DE/DX = 0.0 ! ! D3 D(12,1,2,5) -32.2013 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -69.3906 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) 46.1315 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) 169.8857 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -156.0448 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 33.6661 -DE/DX = 0.0 ! ! D9 D(22,1,12,13) 1.0453 -DE/DX = 0.0 ! ! D10 D(22,1,12,14) -169.2438 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 119.8096 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -123.8252 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 0.0012 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) 0.0013 -DE/DX = 0.0 ! ! D15 D(3,2,5,7) 116.3665 -DE/DX = 0.0 ! ! D16 D(3,2,5,8) -119.8071 -DE/DX = 0.0 ! ! D17 D(4,2,5,6) -116.3641 -DE/DX = 0.0 ! ! D18 D(4,2,5,7) 0.0012 -DE/DX = 0.0 ! ! D19 D(4,2,5,8) 123.8276 -DE/DX = 0.0 ! ! D20 D(2,5,8,14) 32.1994 -DE/DX = 0.0 ! ! D21 D(2,5,8,23) -169.8851 -DE/DX = 0.0 ! ! D22 D(6,5,8,14) -88.5244 -DE/DX = 0.0 ! ! D23 D(6,5,8,23) 69.3912 -DE/DX = 0.0 ! ! D24 D(7,5,8,14) 155.9536 -DE/DX = 0.0 ! ! D25 D(7,5,8,23) -46.1308 -DE/DX = 0.0 ! ! D26 D(5,8,14,12) -33.6651 -DE/DX = 0.0 ! ! D27 D(5,8,14,15) 156.0459 -DE/DX = 0.0 ! ! D28 D(23,8,14,12) 169.2422 -DE/DX = 0.0 ! ! D29 D(23,8,14,15) -1.0469 -DE/DX = 0.0 ! ! D30 D(16,9,10,11) -0.0027 -DE/DX = 0.0 ! ! D31 D(16,9,10,17) -151.699 -DE/DX = 0.0 ! ! D32 D(19,9,10,11) 151.6964 -DE/DX = 0.0 ! ! D33 D(19,9,10,17) 0.0001 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -179.1152 -DE/DX = 0.0 ! ! D35 D(10,9,19,21) 0.314 -DE/DX = 0.0 ! ! D36 D(16,9,19,20) -25.496 -DE/DX = 0.0 ! ! D37 D(16,9,19,21) 153.9333 -DE/DX = 0.0 ! ! D38 D(9,10,17,18) 179.1148 -DE/DX = 0.0 ! ! D39 D(9,10,17,21) -0.3143 -DE/DX = 0.0 ! ! D40 D(11,10,17,18) 25.4983 -DE/DX = 0.0 ! ! D41 D(11,10,17,21) -153.9309 -DE/DX = 0.0 ! ! D42 D(1,12,14,8) -0.0003 -DE/DX = 0.0 ! ! D43 D(1,12,14,15) 170.3296 -DE/DX = 0.0 ! ! D44 D(13,12,14,8) -170.3303 -DE/DX = 0.0 ! ! D45 D(13,12,14,15) -0.0004 -DE/DX = 0.0 ! ! D46 D(10,17,21,19) 0.5109 -DE/DX = 0.0 ! ! D47 D(18,17,21,19) -179.0373 -DE/DX = 0.0 ! ! D48 D(9,19,21,17) -0.5108 -DE/DX = 0.0 ! ! D49 D(20,19,21,17) 179.0375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C10H10O3|PCUSER|22-Mar-2011|0||#N Geom=AllC heck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||TSENDO_PRDTOPTfinally ||0,1|C,1.299901698,-1.3572938796,0.3031785773|C,2.4039190981,-0.76134 19856,-0.5015811976|H,3.3754377842,-1.1294147935,-0.0670822921|H,2.362 2158866,-1.1440652338,-1.5559047533|C,2.4038583883,0.7616141227,-0.501 3295094|H,3.3753576992,1.1296209463,-0.0667304916|H,2.3621026912,1.144 6835532,-1.5555256166|C,1.2998123023,1.3572115312,0.3036484768|C,-0.27 16108517,0.7043135185,-1.0305137699|C,-0.2715468299,-0.7041203749,-1.0 307279152|H,0.1536903559,-1.3485942326,-1.8042330592|C,0.8341901648,-0 .6988693052,1.4389117838|H,0.3312392355,-1.2547544079,2.244761025|C,0. 8341420428,0.6983682287,1.4391489008|H,0.3311463674,1.2539415056,2.245 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:59:15 2011.