Entering Link 1 = C:\G03W\l1.exe PID= 2364. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Diels Alder\maleic anhydride_ts_optb exo.chk --------------------------------------------- # opt=(calcfc,ts) freq ram1 geom=connectivity --------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,14=-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=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.07364 0.0004 0.27892 C -0.29942 -0.69952 -1.11011 C -0.29909 0.69914 -1.11015 H 0.08978 -1.35621 -1.89111 H 0.09062 1.35548 -1.89112 C -1.42308 1.13956 -0.23787 O -1.88031 2.21976 0.09804 C -1.4237 -1.13918 -0.23784 O -1.88158 -2.2191 0.09808 C 2.29585 -0.70316 -0.66628 C 2.2956 0.70402 -0.66561 C 1.38408 1.35935 0.14326 C 0.9621 0.7601 1.43934 C 0.96253 -0.76162 1.4387 C 1.38471 -1.35957 0.1421 H 1.21636 2.44399 0.04048 H 2.88559 1.25138 -1.41489 H 1.6809 1.12852 2.22454 H -0.05122 1.14491 1.73672 H -0.05047 -1.14713 1.73575 H 1.68147 -1.13039 2.22362 H 1.21765 -2.44424 0.03852 H 2.8861 -1.24954 -1.41608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.41 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3987 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4893 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.092 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4894 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.2 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2201 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2201 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3837 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3837 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.489 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.1023 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5217 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.1265 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.124 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4889 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1238 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.1265 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.8161 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.9562 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 107.1813 calculate D2E/DX2 analytically ! ! A4 A(3,2,15) 107.4488 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 120.6876 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 87.3536 calculate D2E/DX2 analytically ! ! A7 A(8,2,15) 98.9715 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 126.9507 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 107.1885 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 107.4734 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 120.6919 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 87.3663 calculate D2E/DX2 analytically ! ! A13 A(6,3,12) 98.9148 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 108.9027 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 116.197 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 134.8981 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 108.9068 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 116.1965 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 134.8944 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.2942 calculate D2E/DX2 analytically ! ! A21 A(11,10,23) 119.8226 calculate D2E/DX2 analytically ! ! A22 A(15,10,23) 121.0725 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 118.2948 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 119.8256 calculate D2E/DX2 analytically ! ! A25 A(12,11,17) 121.0669 calculate D2E/DX2 analytically ! ! A26 A(3,12,11) 91.6517 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 99.1097 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 97.2241 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.3271 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.7792 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 115.7247 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 113.7042 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 107.1143 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.3662 calculate D2E/DX2 analytically ! ! A35 A(14,13,18) 109.0972 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.0431 calculate D2E/DX2 analytically ! ! A37 A(18,13,19) 106.1936 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 113.7057 calculate D2E/DX2 analytically ! ! A39 A(13,14,20) 110.0391 calculate D2E/DX2 analytically ! ! A40 A(13,14,21) 109.1017 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 110.3648 calculate D2E/DX2 analytically ! ! A42 A(15,14,21) 107.1184 calculate D2E/DX2 analytically ! ! A43 A(20,14,21) 106.1889 calculate D2E/DX2 analytically ! ! A44 A(2,15,10) 91.6746 calculate D2E/DX2 analytically ! ! A45 A(2,15,14) 99.0977 calculate D2E/DX2 analytically ! ! A46 A(2,15,22) 97.2221 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 120.3287 calculate D2E/DX2 analytically ! ! A48 A(10,15,22) 120.7767 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 115.7222 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -0.6707 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 178.8656 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.6726 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -178.8628 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -0.0131 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 154.3091 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,12) -100.1794 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -154.3192 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 0.0029 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,12) 105.5144 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,5) 100.1185 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,6) -105.5593 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,12) -0.0478 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -0.4166 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 178.9948 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -156.6585 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 22.7529 calculate D2E/DX2 analytically ! ! D18 D(15,2,8,1) 111.0871 calculate D2E/DX2 analytically ! ! D19 D(15,2,8,9) -69.5015 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,10) -59.5448 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,14) 61.5391 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,22) 179.1423 calculate D2E/DX2 analytically ! ! D23 D(4,2,15,10) 68.505 calculate D2E/DX2 analytically ! ! D24 D(4,2,15,14) -170.411 calculate D2E/DX2 analytically ! ! D25 D(4,2,15,22) -52.8078 calculate D2E/DX2 analytically ! ! D26 D(8,2,15,10) -170.8357 calculate D2E/DX2 analytically ! ! D27 D(8,2,15,14) -49.7517 calculate D2E/DX2 analytically ! ! D28 D(8,2,15,22) 67.8515 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 0.4117 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -179.001 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 156.6653 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -22.7474 calculate D2E/DX2 analytically ! ! D33 D(12,3,6,1) -111.0985 calculate D2E/DX2 analytically ! ! D34 D(12,3,6,7) 69.4888 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,11) 59.6273 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,13) -61.4519 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,16) -179.0609 calculate D2E/DX2 analytically ! ! D38 D(5,3,12,11) -68.426 calculate D2E/DX2 analytically ! ! D39 D(5,3,12,13) 170.4948 calculate D2E/DX2 analytically ! ! D40 D(5,3,12,16) 52.8858 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,11) 170.9105 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,13) 49.8313 calculate D2E/DX2 analytically ! ! D43 D(6,3,12,16) -67.7776 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) -0.0095 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) -169.7992 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) 169.7932 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) 0.0035 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,2) 69.1172 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -32.4415 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,22) 168.5446 calculate D2E/DX2 analytically ! ! D51 D(23,10,15,2) -100.5524 calculate D2E/DX2 analytically ! ! D52 D(23,10,15,14) 157.8889 calculate D2E/DX2 analytically ! ! D53 D(23,10,15,22) -1.1251 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,3) -69.1061 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 32.4525 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) -168.5222 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,3) 100.5513 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -157.89 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,16) 1.1353 calculate D2E/DX2 analytically ! ! D60 D(3,12,13,14) 66.2737 calculate D2E/DX2 analytically ! ! D61 D(3,12,13,18) -173.1248 calculate D2E/DX2 analytically ! ! D62 D(3,12,13,19) -57.9381 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) -31.0584 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,18) 89.5431 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,19) -155.2702 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,14) 168.9019 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,18) -70.4966 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,19) 44.69 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) -0.0055 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,20) -124.3877 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,21) 119.4842 calculate D2E/DX2 analytically ! ! D72 D(18,13,14,15) -119.4858 calculate D2E/DX2 analytically ! ! D73 D(18,13,14,20) 116.1319 calculate D2E/DX2 analytically ! ! D74 D(18,13,14,21) 0.0038 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 124.3807 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) -0.0016 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,21) -116.1297 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,2) -66.289 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 31.0634 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) -168.9078 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,2) 57.9175 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,10) 155.2699 calculate D2E/DX2 analytically ! ! D83 D(20,14,15,22) -44.7013 calculate D2E/DX2 analytically ! ! D84 D(21,14,15,2) 173.1002 calculate D2E/DX2 analytically ! ! D85 D(21,14,15,10) -89.5475 calculate D2E/DX2 analytically ! ! D86 D(21,14,15,22) 70.4813 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.073644 0.000404 0.278921 2 6 0 -0.299424 -0.699523 -1.110114 3 6 0 -0.299090 0.699137 -1.110153 4 1 0 0.089777 -1.356206 -1.891106 5 1 0 0.090616 1.355481 -1.891120 6 6 0 -1.423079 1.139562 -0.237869 7 8 0 -1.880313 2.219756 0.098040 8 6 0 -1.423696 -1.139175 -0.237840 9 8 0 -1.881579 -2.219104 0.098078 10 6 0 2.295852 -0.703158 -0.666281 11 6 0 2.295601 0.704023 -0.665605 12 6 0 1.384084 1.359351 0.143261 13 6 0 0.962104 0.760101 1.439343 14 6 0 0.962528 -0.761623 1.438699 15 6 0 1.384707 -1.359567 0.142102 16 1 0 1.216363 2.443994 0.040475 17 1 0 2.885585 1.251384 -1.414886 18 1 0 1.680905 1.128519 2.224540 19 1 0 -0.051219 1.144912 1.736722 20 1 0 -0.050471 -1.147128 1.735750 21 1 0 1.681468 -1.130391 2.223616 22 1 0 1.217648 -2.444241 0.038522 23 1 0 2.886098 -1.249541 -1.416077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359485 0.000000 3 C 2.359406 1.398660 0.000000 4 H 3.351089 1.092089 2.232832 0.000000 5 H 3.351019 2.232743 1.092047 2.711688 0.000000 6 C 1.409960 2.325004 1.489364 3.354219 2.251917 7 O 2.235088 3.532851 2.504452 4.541526 2.930578 8 C 1.410006 1.489343 2.324879 2.251886 3.354070 9 O 2.235130 2.504410 3.532736 2.930476 4.541378 10 C 4.525582 2.632956 2.982813 2.606422 3.255962 11 C 4.525208 2.983568 2.632502 3.257615 2.605426 12 C 3.717663 2.940086 2.200001 3.631546 2.410763 13 C 3.337586 3.197136 2.845041 4.041237 3.493701 14 C 3.338279 2.844789 3.197209 3.493254 4.041046 15 C 3.718660 2.200000 2.939656 2.410558 3.630447 16 H 4.105135 3.674665 2.581679 4.409277 2.486609 17 H 5.387753 3.747427 3.246536 3.852643 2.837162 18 H 4.376610 4.287581 3.901913 5.063999 4.418052 19 H 2.743225 3.401179 2.892206 4.408697 3.636715 20 H 2.744523 2.891586 3.401422 3.635583 4.408757 21 H 4.377373 3.901709 4.287633 4.417625 5.063736 22 H 4.106907 2.581649 3.674340 2.485835 4.408130 23 H 5.388359 3.247104 3.746512 2.838387 3.850523 6 7 8 9 10 6 C 0.000000 7 O 1.220130 0.000000 8 C 2.278738 3.406425 0.000000 9 O 3.406423 4.438860 1.220141 0.000000 10 C 4.172481 5.154412 3.769444 4.509242 0.000000 11 C 3.768452 4.507644 4.172952 5.155260 1.407181 12 C 2.841431 3.376185 3.777763 4.844784 2.395959 13 C 2.940430 3.465403 3.480263 4.331418 2.890270 14 C 3.480877 4.332174 2.940645 3.465610 2.492410 15 C 3.778053 4.844982 2.842544 3.377775 1.383669 16 H 2.957308 3.105318 4.459425 5.598664 3.401376 17 H 4.467937 5.093179 5.066568 6.087627 2.174495 18 H 3.962108 4.288948 4.565556 5.331014 3.477074 19 H 2.404379 2.680700 3.316571 4.165570 3.833865 20 H 3.317857 4.167292 2.404343 2.680309 3.387047 21 H 4.566159 5.331777 3.962434 4.289348 2.985213 22 H 4.460210 5.599444 2.959099 3.107964 2.165789 23 H 5.066063 6.086645 4.469311 5.095435 1.099600 11 12 13 14 15 11 C 0.000000 12 C 1.383685 0.000000 13 C 2.492422 1.488958 0.000000 14 C 2.890207 2.520794 1.521725 0.000000 15 C 2.395938 2.718918 2.520797 1.488938 0.000000 16 H 2.165826 1.102336 2.203854 3.506486 3.808640 17 H 1.099594 2.166561 3.476746 3.986640 3.390267 18 H 2.985128 2.114972 1.126473 2.169390 3.258044 19 H 3.387200 2.155272 1.123983 2.179765 3.298046 20 H 3.833708 3.297939 2.179607 1.123841 2.155129 21 H 3.477044 3.258087 2.169454 1.126481 2.115015 22 H 3.401374 3.808672 3.506481 2.203811 1.102341 23 H 2.174467 3.390265 3.986708 3.476770 2.166610 16 17 18 19 20 16 H 0.000000 17 H 2.515292 0.000000 18 H 2.591604 3.835592 0.000000 19 H 2.484277 4.309152 1.799580 0.000000 20 H 4.168330 4.929482 2.900887 2.292040 0.000000 21 H 4.214102 4.512366 2.258911 2.901081 1.799418 22 H 4.888235 4.307210 4.214012 4.168444 2.484192 23 H 4.307175 2.500926 4.512400 4.929643 4.309053 21 22 23 21 H 0.000000 22 H 2.591518 0.000000 23 H 3.835713 2.515332 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 8 0 -2.073644 0.000404 0.278921 2 6 0 -0.299424 -0.699523 -1.110114 3 6 0 -0.299090 0.699137 -1.110153 4 1 0 0.089777 -1.356206 -1.891106 5 1 0 0.090615 1.355481 -1.891120 6 6 0 -1.423079 1.139562 -0.237869 7 8 0 -1.880313 2.219756 0.098040 8 6 0 -1.423696 -1.139175 -0.237840 9 8 0 -1.881579 -2.219104 0.098078 10 6 0 2.295852 -0.703158 -0.666281 11 6 0 2.295601 0.704023 -0.665605 12 6 0 1.384084 1.359351 0.143261 13 6 0 0.962104 0.760101 1.439343 14 6 0 0.962528 -0.761623 1.438699 15 6 0 1.384707 -1.359567 0.142102 16 1 0 1.216363 2.443994 0.040475 17 1 0 2.885585 1.251384 -1.414886 18 1 0 1.680905 1.128519 2.224540 19 1 0 -0.051219 1.144912 1.736722 20 1 0 -0.050471 -1.147128 1.735750 21 1 0 1.681468 -1.130391 2.223616 22 1 0 1.217648 -2.444241 0.038522 23 1 0 2.886098 -1.249541 -1.416077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168457 0.8823100 0.6766290 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 424.8188843788 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= 24.894500 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.838D-01 DiagD=T ESCF= 0.782884 Diff=-0.241D+02 RMSDP= 0.817D-02. It= 3 PL= 0.368D-01 DiagD=F ESCF= -1.083064 Diff=-0.187D+01 RMSDP= 0.460D-02. It= 4 PL= 0.718D-02 DiagD=F ESCF= -1.509681 Diff=-0.427D+00 RMSDP= 0.859D-03. It= 5 PL= 0.238D-02 DiagD=F ESCF= -1.382153 Diff= 0.128D+00 RMSDP= 0.470D-03. It= 6 PL= 0.149D-02 DiagD=F ESCF= -1.386045 Diff=-0.389D-02 RMSDP= 0.634D-03. It= 7 PL= 0.416D-03 DiagD=F ESCF= -1.390720 Diff=-0.468D-02 RMSDP= 0.155D-03. It= 8 PL= 0.331D-03 DiagD=F ESCF= -1.389180 Diff= 0.154D-02 RMSDP= 0.113D-03. 3-point extrapolation. It= 9 PL= 0.228D-03 DiagD=F ESCF= -1.389377 Diff=-0.197D-03 RMSDP= 0.255D-03. It= 10 PL= 0.788D-03 DiagD=F ESCF= -1.389500 Diff=-0.124D-03 RMSDP= 0.133D-03. It= 11 PL= 0.219D-03 DiagD=F ESCF= -1.389263 Diff= 0.237D-03 RMSDP= 0.102D-03. It= 12 PL= 0.182D-03 DiagD=F ESCF= -1.389422 Diff=-0.160D-03 RMSDP= 0.300D-03. It= 13 PL= 0.398D-04 DiagD=F ESCF= -1.390221 Diff=-0.799D-03 RMSDP= 0.499D-05. It= 14 PL= 0.415D-04 DiagD=F ESCF= -1.389621 Diff= 0.601D-03 RMSDP= 0.434D-05. It= 15 PL= 0.121D-04 DiagD=F ESCF= -1.389621 Diff=-0.267D-06 RMSDP= 0.212D-05. It= 16 PL= 0.326D-05 DiagD=F ESCF= -1.389621 Diff=-0.627D-07 RMSDP= 0.718D-06. It= 17 PL= 0.121D-05 DiagD=F ESCF= -1.389621 Diff= 0.440D-08 RMSDP= 0.470D-06. It= 18 PL= 0.100D-05 DiagD=F ESCF= -1.389621 Diff=-0.353D-08 RMSDP= 0.747D-06. It= 19 PL= 0.342D-06 DiagD=F ESCF= -1.389621 Diff=-0.612D-08 RMSDP= 0.141D-06. It= 20 PL= 0.371D-06 DiagD=F ESCF= -1.389621 Diff= 0.266D-08 RMSDP= 0.995D-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= 26 J= 22 Difference= 1.6167339856D-04 Max difference between analytic and numerical forces: I= 20 Difference= 1.1655602666D-04 Energy= -0.051068631273 NIter= 21. Dipole moment= 1.987428 -0.000372 -0.729215 ********************************************************************** 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 -- -1.55763 -1.45642 -1.44643 -1.37115 -1.23661 Alpha occ. eigenvalues -- -1.18824 -1.18276 -0.97238 -0.89412 -0.86650 Alpha occ. eigenvalues -- -0.83313 -0.81348 -0.68109 -0.66459 -0.65470 Alpha occ. eigenvalues -- -0.64495 -0.63323 -0.59213 -0.58304 -0.57122 Alpha occ. eigenvalues -- -0.55605 -0.55029 -0.54516 -0.53057 -0.52121 Alpha occ. eigenvalues -- -0.47889 -0.46855 -0.45631 -0.45532 -0.44449 Alpha occ. eigenvalues -- -0.43413 -0.42694 -0.36892 -0.34145 Alpha virt. eigenvalues -- -0.04187 -0.01920 0.03527 0.05097 0.06233 Alpha virt. eigenvalues -- 0.06520 0.09036 0.10375 0.11635 0.11951 Alpha virt. eigenvalues -- 0.12451 0.12894 0.13439 0.13836 0.14280 Alpha virt. eigenvalues -- 0.14554 0.14902 0.15341 0.15657 0.15938 Alpha virt. eigenvalues -- 0.15945 0.16534 0.17812 0.18307 0.19260 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198064 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198007 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676933 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.260153 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.676941 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260134 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148526 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.094592 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 4.149865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149841 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.094542 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861974 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860962 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897008 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.893838 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.893873 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897016 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862011 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860955 Mulliken atomic charges: 1 1 O -0.264087 2 C -0.198064 3 C -0.198007 4 H 0.173982 5 H 0.173959 6 C 0.323067 7 O -0.260153 8 C 0.323059 9 O -0.260134 10 C -0.148618 11 C -0.148526 12 C -0.094592 13 C -0.149865 14 C -0.149841 15 C -0.094542 16 H 0.138026 17 H 0.139038 18 H 0.102992 19 H 0.106162 20 H 0.106127 21 H 0.102984 22 H 0.137989 23 H 0.139045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.264087 2 C -0.024081 3 C -0.024048 4 H 0.000000 5 H 0.000000 6 C 0.323067 7 O -0.260153 8 C 0.323059 9 O -0.260134 10 C -0.009573 11 C -0.009488 12 C 0.043433 13 C 0.059288 14 C 0.059270 15 C 0.043447 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.812339 2 C -0.111598 3 C -0.111283 4 H 0.099912 5 H 0.099852 6 C 1.150185 7 O -0.713129 8 C 1.150253 9 O -0.713159 10 C -0.157686 11 C -0.157465 12 C -0.161421 13 C -0.058252 14 C -0.058244 15 C -0.161186 16 H 0.105157 17 H 0.138730 18 H 0.057338 19 H 0.056778 20 H 0.056755 21 H 0.057335 22 H 0.105127 23 H 0.138737 Sum of APT charges= 0.00040 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.812339 2 C -0.011686 3 C -0.011431 4 H 0.000000 5 H 0.000000 6 C 1.150185 7 O -0.713129 8 C 1.150253 9 O -0.713159 10 C -0.018949 11 C -0.018735 12 C -0.056264 13 C 0.055864 14 C 0.055846 15 C -0.056059 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000035142 -0.000028599 -0.000010364 2 6 -0.007259160 0.002779682 -0.005382398 3 6 -0.007279554 -0.002747965 -0.005370209 4 1 -0.000002398 0.000030494 0.000006831 5 1 0.000001529 -0.000007658 -0.000014678 6 6 0.000015875 -0.000029742 -0.000019303 7 8 0.000004714 -0.000018188 -0.000007546 8 6 -0.000002743 -0.000006646 0.000022362 9 8 0.000008063 0.000048666 -0.000010696 10 6 -0.000013914 -0.000087633 0.000032675 11 6 -0.000040379 0.000096640 0.000026073 12 6 0.007266318 0.002793047 0.005375372 13 6 0.000010031 0.000020207 -0.000016182 14 6 0.000048412 0.000011574 -0.000016458 15 6 0.007269344 -0.002828423 0.005368743 16 1 -0.000005422 -0.000003632 -0.000007296 17 1 0.000004835 0.000004572 0.000001431 18 1 -0.000003822 -0.000001557 0.000007720 19 1 0.000016762 -0.000008567 -0.000002968 20 1 -0.000066329 -0.000026317 0.000021463 21 1 0.000005208 0.000010832 0.000000178 22 1 -0.000008939 0.000006872 -0.000011015 23 1 -0.000003573 -0.000007659 0.000006264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007279554 RMS 0.002277730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009252836 RMS 0.001045983 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04691 0.00193 0.00385 0.00816 0.00959 Eigenvalues --- 0.01140 0.01231 0.01272 0.01757 0.01800 Eigenvalues --- 0.02249 0.02499 0.02708 0.03258 0.03334 Eigenvalues --- 0.03381 0.03474 0.03497 0.03753 0.03816 Eigenvalues --- 0.03894 0.04474 0.05030 0.05065 0.06537 Eigenvalues --- 0.06638 0.07204 0.07755 0.08027 0.08472 Eigenvalues --- 0.09290 0.11071 0.11081 0.11517 0.12304 Eigenvalues --- 0.13286 0.14257 0.16758 0.17225 0.26037 Eigenvalues --- 0.30823 0.31393 0.31605 0.32189 0.33530 Eigenvalues --- 0.34365 0.35262 0.35308 0.35658 0.36333 Eigenvalues --- 0.37317 0.38070 0.38708 0.39637 0.40795 Eigenvalues --- 0.40997 0.43642 0.50266 0.55599 0.62004 Eigenvalues --- 0.68333 1.17642 1.185961000.000001000.00000 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 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 0.00146 0.00147 -0.12633 -0.00567 0.01396 R6 R7 R8 R9 R10 1 0.54647 -0.00565 0.01398 0.54634 -0.00459 R11 R12 R13 R14 R15 1 -0.00459 0.11774 -0.11087 0.00009 -0.11086 R16 R17 R18 R19 R20 1 0.00010 -0.00928 -0.00201 0.00622 0.00122 R21 R22 R23 R24 R25 1 -0.00083 -0.00926 -0.00082 0.00123 -0.00201 A1 A2 A3 A4 A5 1 -0.01116 0.04094 0.01916 -0.01451 0.00653 A6 A7 A8 A9 A10 1 -0.08369 -0.04710 0.04098 0.01912 -0.01430 A11 A12 A13 A14 A15 1 0.00647 -0.08372 -0.04725 -0.01324 0.00894 A16 A17 A18 A19 A20 1 0.00429 -0.01326 0.00894 0.00431 0.01619 A21 A22 A23 A24 A25 1 -0.03701 0.02259 0.01626 -0.03703 0.02255 A26 A27 A28 A29 A30 1 -0.05452 -0.04672 -0.02459 0.03005 0.01564 A31 A32 A33 A34 A35 1 -0.00082 0.01716 -0.01590 0.00031 -0.01576 A36 A37 A38 A39 A40 1 0.00793 0.00446 0.01722 0.00791 -0.01577 A41 A42 A43 A44 A45 1 0.00030 -0.01593 0.00447 -0.05448 -0.04672 A46 A47 A48 A49 D1 1 -0.02466 0.03004 0.01572 -0.00086 0.04573 D2 D3 D4 D5 D6 1 0.04504 -0.04571 -0.04510 0.00011 0.15578 D7 D8 D9 D10 D11 1 0.10467 -0.15563 0.00005 -0.05107 -0.10462 D12 D13 D14 D15 D16 1 0.05106 -0.00005 0.02805 0.02729 -0.12628 D17 D18 D19 D20 D21 1 -0.12704 -0.00071 -0.00147 -0.00648 0.00695 D22 D23 D24 D25 D26 1 -0.01062 0.00402 0.01745 -0.00012 -0.00430 D27 D28 D29 D30 D31 1 0.00912 -0.00845 -0.02813 -0.02726 0.12619 D32 D33 D34 D35 D36 1 0.12707 0.00048 0.00135 0.00668 -0.00676 D37 D38 D39 D40 D41 1 0.01077 -0.00383 -0.01727 0.00026 0.00447 D42 D43 D44 D45 D46 1 -0.00897 0.00856 0.00004 -0.01346 0.01349 D47 D48 D49 D50 D51 1 -0.00001 0.04487 0.12781 -0.01514 0.03759 D52 D53 D54 D55 D56 1 0.12053 -0.02242 -0.04488 -0.12785 0.01509 D57 D58 D59 D60 D61 1 -0.03756 -0.12053 0.02241 0.03594 0.01576 D62 D63 D64 D65 D66 1 0.01237 0.12181 0.10163 0.09824 -0.01713 D67 D68 D69 D70 D71 1 -0.03731 -0.04070 0.00002 -0.01935 -0.02011 D72 D73 D74 D75 D76 1 0.02014 0.00077 0.00001 0.01937 0.00001 D77 D78 D79 D80 D81 1 -0.00076 -0.03600 -0.12182 0.01716 -0.01242 D82 D83 D84 D85 D86 1 -0.09825 0.04074 -0.01581 -0.10164 0.03734 RFO step: Lambda0=2.181127052D-03 Lambda=-9.28062202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01351198 RMS(Int)= 0.00036340 Iteration 2 RMS(Cart)= 0.00032241 RMS(Int)= 0.00019171 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66444 -0.00004 0.00000 -0.00053 -0.00067 2.66377 R2 2.66452 -0.00007 0.00000 -0.00062 -0.00076 2.66376 R3 2.64308 -0.00064 0.00000 0.02232 0.02231 2.66540 R4 2.06375 -0.00002 0.00000 0.00092 0.00092 2.06467 R5 2.81445 -0.00001 0.00000 -0.00268 -0.00263 2.81182 R6 4.15740 0.00925 0.00000 -0.06626 -0.06632 4.09108 R7 2.06367 0.00001 0.00000 0.00100 0.00100 2.06467 R8 2.81449 -0.00004 0.00000 -0.00273 -0.00268 2.81181 R9 4.15740 0.00925 0.00000 -0.06619 -0.06624 4.09115 R10 2.30571 -0.00002 0.00000 0.00079 0.00079 2.30650 R11 2.30573 -0.00005 0.00000 0.00077 0.00077 2.30650 R12 2.65919 0.00046 0.00000 -0.02095 -0.02081 2.63838 R13 2.61475 0.00014 0.00000 0.02087 0.02094 2.63570 R14 2.07794 0.00000 0.00000 -0.00021 -0.00021 2.07774 R15 2.61479 0.00013 0.00000 0.02084 0.02091 2.63570 R16 2.07793 0.00000 0.00000 -0.00020 -0.00020 2.07773 R17 2.81372 0.00012 0.00000 0.00167 0.00168 2.81541 R18 2.08311 0.00000 0.00000 -0.00016 -0.00016 2.08296 R19 2.87564 0.00032 0.00000 0.00067 0.00071 2.87635 R20 2.12873 0.00000 0.00000 -0.00061 -0.00061 2.12812 R21 2.12402 -0.00002 0.00000 0.00003 0.00003 2.12405 R22 2.81368 0.00013 0.00000 0.00171 0.00172 2.81541 R23 2.12375 0.00007 0.00000 0.00030 0.00030 2.12405 R24 2.12874 0.00000 0.00000 -0.00062 -0.00062 2.12812 R25 2.08312 0.00000 0.00000 -0.00017 -0.00017 2.08296 A1 1.88175 -0.00009 0.00000 0.00172 0.00163 1.88337 A2 2.21580 0.00000 0.00000 -0.01787 -0.01860 2.19721 A3 1.87067 0.00008 0.00000 -0.00347 -0.00354 1.86713 A4 1.87534 -0.00045 0.00000 0.00018 0.00011 1.87544 A5 2.10640 -0.00005 0.00000 -0.00483 -0.00595 2.10044 A6 1.52461 0.00019 0.00000 0.04402 0.04433 1.56894 A7 1.72738 0.00017 0.00000 0.01085 0.01087 1.73825 A8 2.21571 0.00001 0.00000 -0.01777 -0.01848 2.19723 A9 1.87079 0.00007 0.00000 -0.00358 -0.00366 1.86714 A10 1.87577 -0.00046 0.00000 -0.00030 -0.00037 1.87540 A11 2.10647 -0.00005 0.00000 -0.00486 -0.00601 2.10046 A12 1.52483 0.00020 0.00000 0.04378 0.04408 1.56891 A13 1.72639 0.00018 0.00000 0.01180 0.01183 1.73822 A14 1.90071 -0.00003 0.00000 0.00266 0.00277 1.90348 A15 2.02802 0.00001 0.00000 -0.00196 -0.00203 2.02599 A16 2.35442 0.00001 0.00000 -0.00064 -0.00071 2.35371 A17 1.90078 -0.00004 0.00000 0.00259 0.00270 1.90348 A18 2.02801 0.00001 0.00000 -0.00195 -0.00202 2.02599 A19 2.35435 0.00003 0.00000 -0.00058 -0.00065 2.35370 A20 2.06462 0.00016 0.00000 -0.00362 -0.00376 2.06086 A21 2.09130 -0.00004 0.00000 0.01048 0.01055 2.10184 A22 2.11311 -0.00009 0.00000 -0.00565 -0.00560 2.10752 A23 2.06463 0.00015 0.00000 -0.00364 -0.00378 2.06086 A24 2.09135 -0.00004 0.00000 0.01043 0.01049 2.10184 A25 2.11302 -0.00008 0.00000 -0.00555 -0.00550 2.10752 A26 1.59962 0.00017 0.00000 0.02115 0.02130 1.62093 A27 1.72979 0.00018 0.00000 0.01389 0.01407 1.74386 A28 1.69688 -0.00030 0.00000 0.00527 0.00521 1.70209 A29 2.10010 -0.00029 0.00000 -0.01186 -0.01240 2.08770 A30 2.10800 0.00013 0.00000 -0.00510 -0.00532 2.10268 A31 2.01978 0.00014 0.00000 0.00251 0.00227 2.02204 A32 1.98451 0.00018 0.00000 -0.00385 -0.00397 1.98055 A33 1.86950 -0.00004 0.00000 0.00353 0.00357 1.87306 A34 1.92625 -0.00006 0.00000 -0.00183 -0.00181 1.92445 A35 1.90411 -0.00018 0.00000 0.00104 0.00102 1.90513 A36 1.92061 0.00007 0.00000 -0.00005 0.00002 1.92064 A37 1.85343 0.00003 0.00000 0.00169 0.00168 1.85510 A38 1.98454 0.00016 0.00000 -0.00389 -0.00400 1.98054 A39 1.92054 0.00008 0.00000 0.00002 0.00009 1.92063 A40 1.90418 -0.00018 0.00000 0.00096 0.00095 1.90513 A41 1.92623 -0.00006 0.00000 -0.00180 -0.00178 1.92445 A42 1.86957 -0.00004 0.00000 0.00346 0.00350 1.87307 A43 1.85335 0.00003 0.00000 0.00177 0.00175 1.85510 A44 1.60002 0.00016 0.00000 0.02078 0.02093 1.62095 A45 1.72958 0.00018 0.00000 0.01409 0.01428 1.74386 A46 1.69685 -0.00030 0.00000 0.00534 0.00527 1.70211 A47 2.10013 -0.00029 0.00000 -0.01190 -0.01244 2.08769 A48 2.10795 0.00013 0.00000 -0.00508 -0.00529 2.10266 A49 2.01973 0.00014 0.00000 0.00256 0.00231 2.02205 D1 -0.01171 0.00010 0.00000 -0.00576 -0.00575 -0.01746 D2 3.12179 0.00015 0.00000 0.00007 0.00008 3.12188 D3 0.01174 -0.00010 0.00000 0.00571 0.00570 0.01744 D4 -3.12174 -0.00014 0.00000 -0.00011 -0.00012 -3.12187 D5 -0.00023 0.00000 0.00000 0.00008 0.00009 -0.00014 D6 2.69320 0.00007 0.00000 -0.06156 -0.06114 2.63206 D7 -1.74846 0.00011 0.00000 -0.04988 -0.04949 -1.79795 D8 -2.69338 -0.00007 0.00000 0.06156 0.06114 -2.63224 D9 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D10 1.84157 0.00005 0.00000 0.01160 0.01156 1.85314 D11 1.74740 -0.00011 0.00000 0.05071 0.05034 1.79773 D12 -1.84236 -0.00004 0.00000 -0.01093 -0.01089 -1.85325 D13 -0.00083 0.00000 0.00000 0.00075 0.00076 -0.00008 D14 -0.00727 0.00006 0.00000 -0.00345 -0.00343 -0.01071 D15 3.12405 0.00012 0.00000 0.00392 0.00394 3.12799 D16 -2.73421 -0.00002 0.00000 0.05745 0.05751 -2.67670 D17 0.39711 0.00004 0.00000 0.06482 0.06488 0.46199 D18 1.93883 -0.00033 0.00000 0.00001 -0.00007 1.93876 D19 -1.21303 -0.00028 0.00000 0.00738 0.00730 -1.20573 D20 -1.03925 0.00013 0.00000 0.00345 0.00348 -1.03578 D21 1.07406 -0.00011 0.00000 -0.00261 -0.00260 1.07146 D22 3.12662 0.00001 0.00000 0.00455 0.00452 3.13114 D23 1.19564 0.00012 0.00000 0.00043 0.00044 1.19608 D24 -2.97423 -0.00012 0.00000 -0.00563 -0.00563 -2.97986 D25 -0.92167 -0.00001 0.00000 0.00153 0.00148 -0.92019 D26 -2.98164 0.00010 0.00000 0.00284 0.00294 -2.97870 D27 -0.86833 -0.00014 0.00000 -0.00322 -0.00313 -0.87146 D28 1.18423 -0.00002 0.00000 0.00395 0.00398 1.18822 D29 0.00719 -0.00006 0.00000 0.00359 0.00358 0.01076 D30 -3.12416 -0.00012 0.00000 -0.00379 -0.00381 -3.12797 D31 2.73433 0.00002 0.00000 -0.05742 -0.05747 2.67686 D32 -0.39702 -0.00005 0.00000 -0.06480 -0.06485 -0.46187 D33 -1.93903 0.00035 0.00000 0.00030 0.00039 -1.93864 D34 1.21281 0.00029 0.00000 -0.00708 -0.00700 1.20581 D35 1.04069 -0.00013 0.00000 -0.00475 -0.00478 1.03592 D36 -1.07254 0.00011 0.00000 0.00123 0.00121 -1.07133 D37 -3.12520 0.00000 0.00000 -0.00583 -0.00580 -3.13100 D38 -1.19426 -0.00012 0.00000 -0.00169 -0.00168 -1.19594 D39 2.97570 0.00012 0.00000 0.00429 0.00430 2.98000 D40 0.92303 0.00000 0.00000 -0.00277 -0.00270 0.92033 D41 2.98295 -0.00011 0.00000 -0.00402 -0.00413 2.97883 D42 0.86972 0.00013 0.00000 0.00196 0.00186 0.87158 D43 -1.18294 0.00001 0.00000 -0.00510 -0.00514 -1.18809 D44 -0.00017 0.00000 0.00000 0.00015 0.00015 -0.00002 D45 -2.96355 -0.00017 0.00000 -0.00696 -0.00701 -2.97057 D46 2.96345 0.00017 0.00000 0.00705 0.00710 2.97055 D47 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D48 1.20632 0.00039 0.00000 -0.01147 -0.01146 1.19486 D49 -0.56621 0.00012 0.00000 -0.03868 -0.03858 -0.60479 D50 2.94166 0.00016 0.00000 0.00677 0.00667 2.94833 D51 -1.75497 0.00022 0.00000 -0.02018 -0.02016 -1.77513 D52 2.75568 -0.00005 0.00000 -0.04739 -0.04727 2.70841 D53 -0.01964 -0.00002 0.00000 -0.00194 -0.00203 -0.02166 D54 -1.20613 -0.00040 0.00000 0.01128 0.01127 -1.19486 D55 0.56640 -0.00013 0.00000 0.03849 0.03838 0.60479 D56 -2.94127 -0.00017 0.00000 -0.00711 -0.00701 -2.94828 D57 1.75495 -0.00022 0.00000 0.02019 0.02016 1.77511 D58 -2.75570 0.00005 0.00000 0.04739 0.04727 -2.70843 D59 0.01981 0.00001 0.00000 0.00180 0.00188 0.02169 D60 1.15669 0.00036 0.00000 -0.00604 -0.00601 1.15068 D61 -3.02160 0.00021 0.00000 -0.00468 -0.00472 -3.02632 D62 -1.01121 0.00019 0.00000 -0.00166 -0.00169 -1.01290 D63 -0.54207 0.00012 0.00000 -0.03671 -0.03660 -0.57867 D64 1.56282 -0.00003 0.00000 -0.03535 -0.03531 1.52752 D65 -2.70998 -0.00005 0.00000 -0.03233 -0.03227 -2.74225 D66 2.94789 0.00015 0.00000 0.00802 0.00812 2.95602 D67 -1.23040 0.00001 0.00000 0.00939 0.00941 -1.22098 D68 0.77999 -0.00002 0.00000 0.01240 0.01245 0.79243 D69 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00005 D70 -2.17098 -0.00010 0.00000 0.00529 0.00527 -2.16571 D71 2.08539 -0.00007 0.00000 0.00260 0.00256 2.08795 D72 -2.08542 0.00007 0.00000 -0.00267 -0.00263 -2.08805 D73 2.02688 -0.00003 0.00000 0.00258 0.00260 2.02948 D74 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D75 2.17085 0.00011 0.00000 -0.00528 -0.00525 2.16560 D76 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D77 -2.02684 0.00003 0.00000 -0.00272 -0.00274 -2.02958 D78 -1.15696 -0.00036 0.00000 0.00635 0.00633 -1.15063 D79 0.54216 -0.00013 0.00000 0.03670 0.03658 0.57874 D80 -2.94800 -0.00016 0.00000 -0.00790 -0.00800 -2.95600 D81 1.01085 -0.00018 0.00000 0.00206 0.00209 1.01295 D82 2.70997 0.00005 0.00000 0.03241 0.03235 2.74232 D83 -0.78019 0.00002 0.00000 -0.01219 -0.01223 -0.79242 D84 3.02117 -0.00020 0.00000 0.00515 0.00519 3.02636 D85 -1.56290 0.00003 0.00000 0.03550 0.03545 -1.52745 D86 1.23013 0.00000 0.00000 -0.00910 -0.00913 1.22100 Item Value Threshold Converged? Maximum Force 0.009253 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.053423 0.001800 NO RMS Displacement 0.013640 0.001200 NO Predicted change in Energy= 6.664956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.076529 -0.000199 0.275662 2 6 0 -0.291724 -0.705071 -1.098590 3 6 0 -0.291755 0.705396 -1.098250 4 1 0 0.062353 -1.345381 -1.909984 5 1 0 0.062402 1.346127 -1.909273 6 6 0 -1.424885 1.139675 -0.237206 7 8 0 -1.886496 2.218398 0.098960 8 6 0 -1.424814 -1.139801 -0.237711 9 8 0 -1.886358 -2.218704 0.097970 10 6 0 2.305415 -0.697948 -0.662992 11 6 0 2.305370 0.698223 -0.662561 12 6 0 1.366411 1.354430 0.133103 13 6 0 0.964176 0.760496 1.438897 14 6 0 0.964270 -0.761603 1.438449 15 6 0 1.366513 -1.354708 0.132280 16 1 0 1.206889 2.440133 0.029358 17 1 0 2.913855 1.255288 -1.389404 18 1 0 1.693000 1.129846 2.213890 19 1 0 -0.045827 1.145590 1.747071 20 1 0 -0.045668 -1.147000 1.746451 21 1 0 1.693175 -1.131325 2.213188 22 1 0 1.207107 -2.440367 0.027887 23 1 0 2.913938 -1.254526 -1.390178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360285 0.000000 3 C 2.360279 1.410467 0.000000 4 H 3.340865 1.092579 2.233829 0.000000 5 H 3.340893 2.233837 1.092576 2.691509 0.000000 6 C 1.409605 2.330048 1.487944 3.344483 2.247321 7 O 2.233721 3.538940 2.503135 4.531489 2.931221 8 C 1.409602 1.487950 2.330044 2.247315 3.344514 9 O 2.233720 2.503138 3.538935 2.931220 4.531525 10 C 4.535345 2.633424 2.983976 2.646787 3.280635 11 C 4.535316 2.983999 2.633426 3.280778 2.646691 12 C 3.702591 2.916851 2.164946 3.628188 2.423181 13 C 3.343301 3.188104 2.831522 4.057463 3.516590 14 C 3.343392 2.831480 3.188186 3.516569 4.057479 15 C 3.702674 2.164906 2.916863 2.423172 3.628107 16 H 4.098380 3.662023 2.554750 4.404671 2.502996 17 H 5.408570 3.768729 3.265439 3.894297 2.899880 18 H 4.386694 4.275345 3.884545 5.078592 4.439156 19 H 2.757105 3.403409 2.889655 4.426137 3.663438 20 H 2.757312 2.889654 3.403565 3.663405 4.426249 21 H 4.386813 3.884506 4.275408 4.439138 5.078571 22 H 4.098546 2.554740 3.662048 2.502958 4.404597 23 H 5.408615 3.265454 3.768684 2.899998 3.894113 6 7 8 9 10 6 C 0.000000 7 O 1.220548 0.000000 8 C 2.279476 3.406464 0.000000 9 O 3.406466 4.437102 1.220548 0.000000 10 C 4.180106 5.163115 3.780304 4.523574 0.000000 11 C 3.780292 4.523559 4.180083 5.163085 1.396171 12 C 2.823930 3.365859 3.761598 4.832083 2.393272 13 C 2.942909 3.470914 3.482731 4.335812 2.888584 14 C 3.482921 4.336070 2.942833 3.470751 2.493747 15 C 3.761698 4.832212 2.823931 3.365834 1.394750 16 H 2.947623 3.102103 4.451192 5.592642 3.396124 17 H 4.490612 5.117243 5.087917 6.109252 2.170946 18 H 3.966003 4.297751 4.569728 5.338700 3.462996 19 H 2.416442 2.693557 3.326256 4.174394 3.838668 20 H 3.326562 4.174779 2.416400 2.693358 3.396270 21 H 4.569920 5.338975 3.965959 4.297627 2.972384 22 H 4.451332 5.592810 2.947714 3.102189 2.172468 23 H 5.087919 6.109247 4.490669 5.117330 1.099490 11 12 13 14 15 11 C 0.000000 12 C 1.394752 0.000000 13 C 2.493753 1.489848 0.000000 14 C 2.888578 2.518578 1.522099 0.000000 15 C 2.393272 2.709138 2.518574 1.489850 0.000000 16 H 2.172478 1.102253 2.206103 3.506496 3.799591 17 H 1.099490 2.173118 3.470642 3.983150 3.394388 18 H 2.972418 2.118201 1.126152 2.170239 3.257715 19 H 3.396261 2.154744 1.123999 2.180121 3.294503 20 H 3.838693 3.294542 2.180119 1.123998 2.154750 21 H 3.462941 3.257684 2.170243 1.126152 2.118204 22 H 3.396122 3.799596 3.506492 2.206107 1.102253 23 H 2.170947 3.394389 3.983158 3.470635 2.173117 16 17 18 19 20 16 H 0.000000 17 H 2.516043 0.000000 18 H 2.593325 3.806567 0.000000 19 H 2.489112 4.313841 1.800468 0.000000 20 H 4.169512 4.935925 2.902671 2.292591 0.000000 21 H 4.214368 4.490507 2.261172 2.902712 1.800463 22 H 4.880500 4.310402 4.214395 4.169475 2.489117 23 H 4.310406 2.509815 4.490571 4.935898 4.313846 21 22 23 21 H 0.000000 22 H 2.593337 0.000000 23 H 3.806532 2.516027 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 8 0 2.075618 0.000084 0.274172 2 6 0 0.290032 0.705196 -1.098943 3 6 0 0.290105 -0.705271 -1.098905 4 1 0 -0.064512 1.345668 -1.910005 5 1 0 -0.064481 -1.345840 -1.909868 6 6 0 1.423724 -1.139700 -0.238579 7 8 0 1.885552 -2.218481 0.097102 8 6 0 1.423584 1.139776 -0.238597 9 8 0 1.885283 2.218621 0.097059 10 6 0 -2.306865 0.697903 -0.661912 11 6 0 -2.306778 -0.698268 -0.661779 12 6 0 -1.367361 -1.354617 0.133226 13 6 0 -0.964422 -0.760950 1.438925 14 6 0 -0.964562 0.761149 1.438801 15 6 0 -1.367544 1.354521 0.132981 16 1 0 -1.207864 -2.440293 0.029161 17 1 0 -2.915649 -1.255197 -1.388404 18 1 0 -1.692807 -1.130488 2.214241 19 1 0 0.045762 -1.146080 1.746458 20 1 0 0.045535 1.146511 1.746327 21 1 0 -1.693050 1.130684 2.214022 22 1 0 -1.208228 2.440207 0.028732 23 1 0 -2.915806 1.254618 -1.388643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207600 0.8818904 0.6760216 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 424.8676602543 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= 0.970D+00 DiagD=T ESCF= 228.425256 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.146D+00 DiagD=T ESCF= 47.119353 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.557D-01 DiagD=T ESCF= 7.977756 Diff=-0.391D+02 RMSDP= 0.257D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.334435 Diff=-0.113D+02 RMSDP= 0.577D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.204077 Diff= 0.213D+01 RMSDP= 0.244D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.321045 Diff=-0.117D+00 RMSDP= 0.334D-02. It= 7 PL= 0.371D-02 DiagD=F ESCF= -1.457939 Diff=-0.137D+00 RMSDP= 0.289D-03. It= 8 PL= 0.130D-02 DiagD=F ESCF= -1.373650 Diff= 0.843D-01 RMSDP= 0.180D-03. It= 9 PL= 0.868D-03 DiagD=F ESCF= -1.374259 Diff=-0.609D-03 RMSDP= 0.219D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374851 Diff=-0.592D-03 RMSDP= 0.292D-04. It= 11 PL= 0.933D-04 DiagD=F ESCF= -1.374529 Diff= 0.322D-03 RMSDP= 0.175D-04. It= 12 PL= 0.669D-04 DiagD=F ESCF= -1.374535 Diff=-0.529D-05 RMSDP= 0.274D-04. It= 13 PL= 0.187D-04 DiagD=F ESCF= -1.374543 Diff=-0.834D-05 RMSDP= 0.446D-05. It= 14 PL= 0.103D-04 DiagD=F ESCF= -1.374539 Diff= 0.420D-05 RMSDP= 0.295D-05. It= 15 PL= 0.605D-05 DiagD=F ESCF= -1.374539 Diff=-0.135D-06 RMSDP= 0.541D-05. It= 16 PL= 0.119D-05 DiagD=F ESCF= -1.374539 Diff=-0.298D-06 RMSDP= 0.879D-06. It= 17 PL= 0.153D-05 DiagD=F ESCF= -1.374539 Diff= 0.150D-06 RMSDP= 0.570D-06. It= 18 PL= 0.999D-06 DiagD=F ESCF= -1.374539 Diff=-0.502D-08 RMSDP= 0.108D-05. It= 19 PL= 0.238D-06 DiagD=F ESCF= -1.374539 Diff=-0.120D-07 RMSDP= 0.180D-06. It= 20 PL= 0.324D-06 DiagD=F ESCF= -1.374539 Diff= 0.602D-08 RMSDP= 0.117D-06. It= 21 PL= 0.212D-06 DiagD=F ESCF= -1.374539 Diff=-0.202D-09 RMSDP= 0.267D-06. It= 22 PL= 0.564D-07 DiagD=F ESCF= -1.374539 Diff=-0.682D-09 RMSDP= 0.298D-07. Energy= -0.050514373959 NIter= 23. Dipole moment= -2.080820 -0.000096 -0.697296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029497 0.000000562 0.000009938 2 6 0.000881028 -0.001515796 0.000603226 3 6 0.000884641 0.001514896 0.000607157 4 1 -0.000035107 -0.000030967 -0.000129019 5 1 -0.000037771 0.000030683 -0.000131339 6 6 -0.000254492 0.000112681 0.000007372 7 8 0.000038126 -0.000002014 0.000023535 8 6 -0.000257450 -0.000113376 0.000002121 9 8 0.000038312 0.000001596 0.000024509 10 6 0.000665276 0.001014531 -0.000784830 11 6 0.000661221 -0.001011578 -0.000784434 12 6 -0.001509895 0.000273996 -0.000026474 13 6 0.000073248 0.000001287 0.000175860 14 6 0.000072963 -0.000000805 0.000175164 15 6 -0.001511623 -0.000276093 -0.000023558 16 1 0.000071729 0.000061190 0.000042285 17 1 0.000108736 -0.000002075 0.000092690 18 1 -0.000018563 -0.000005433 0.000019843 19 1 -0.000000500 -0.000020940 -0.000029330 20 1 -0.000000790 0.000020480 -0.000029366 21 1 -0.000017973 0.000005785 0.000019656 22 1 0.000069900 -0.000061017 0.000042346 23 1 0.000108484 0.000002407 0.000092646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515796 RMS 0.000483095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001190710 RMS 0.000197664 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05708 0.00193 0.00385 0.00838 0.00958 Eigenvalues --- 0.01140 0.01237 0.01272 0.01757 0.01795 Eigenvalues --- 0.02254 0.02499 0.02742 0.03263 0.03341 Eigenvalues --- 0.03381 0.03473 0.03497 0.03753 0.03827 Eigenvalues --- 0.03893 0.04469 0.05027 0.05061 0.06635 Eigenvalues --- 0.06743 0.07203 0.07757 0.08027 0.08487 Eigenvalues --- 0.09289 0.11074 0.11080 0.11516 0.12311 Eigenvalues --- 0.13282 0.14255 0.16756 0.17223 0.26026 Eigenvalues --- 0.30821 0.31393 0.31605 0.32188 0.33530 Eigenvalues --- 0.34356 0.35262 0.35307 0.35658 0.36333 Eigenvalues --- 0.37317 0.38065 0.38708 0.39634 0.40793 Eigenvalues --- 0.40929 0.43640 0.50237 0.55592 0.61999 Eigenvalues --- 0.68221 1.17642 1.185961000.000001000.00000 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 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 0.00205 0.00206 -0.13459 -0.00608 0.01307 R6 R7 R8 R9 R10 1 0.55045 -0.00607 0.01307 0.55032 -0.00460 R11 R12 R13 R14 R15 1 -0.00460 0.12217 -0.11837 0.00025 -0.11839 R16 R17 R18 R19 R20 1 0.00025 -0.00966 -0.00205 0.00632 0.00114 R21 R22 R23 R24 R25 1 -0.00068 -0.00966 -0.00068 0.00114 -0.00205 A1 A2 A3 A4 A5 1 -0.01197 0.04337 0.02074 -0.01391 0.01104 A6 A7 A8 A9 A10 1 -0.08237 -0.04807 0.04337 0.02074 -0.01373 A11 A12 A13 A14 A15 1 0.01103 -0.08233 -0.04832 -0.01431 0.00923 A16 A17 A18 A19 A20 1 0.00507 -0.01431 0.00923 0.00508 0.01654 A21 A22 A23 A24 A25 1 -0.03783 0.02230 0.01655 -0.03783 0.02229 A26 A27 A28 A29 A30 1 -0.05301 -0.04634 -0.02502 0.03245 0.01702 A31 A32 A33 A34 A35 1 0.00041 0.01724 -0.01630 0.00068 -0.01524 A36 A37 A38 A39 A40 1 0.00764 0.00428 0.01725 0.00763 -0.01523 A41 A42 A43 A44 A45 1 0.00068 -0.01629 0.00427 -0.05291 -0.04640 A46 A47 A48 A49 D1 1 -0.02506 0.03245 0.01703 0.00040 0.04370 D2 D3 D4 D5 D6 1 0.04213 -0.04369 -0.04214 0.00001 0.15066 D7 D8 D9 D10 D11 1 0.09929 -0.15063 0.00002 -0.05134 -0.09947 D12 D13 D14 D15 D16 1 0.05118 -0.00019 0.02671 0.02474 -0.12499 D17 D18 D19 D20 D21 1 -0.12695 -0.00117 -0.00314 -0.00633 0.00716 D22 D23 D24 D25 D26 1 -0.01040 0.00427 0.01776 0.00020 -0.00533 D27 D28 D29 D30 D31 1 0.00815 -0.00941 -0.02674 -0.02475 0.12497 D32 D33 D34 D35 D36 1 0.12696 0.00104 0.00303 0.00667 -0.00680 D37 D38 D39 D40 D41 1 0.01072 -0.00400 -0.01747 0.00006 0.00564 D42 D43 D44 D45 D46 1 -0.00784 0.00969 0.00000 -0.00896 0.00896 D47 D48 D49 D50 D51 1 0.00000 0.04313 0.12271 -0.01566 0.04029 D52 D53 D54 D55 D56 1 0.11987 -0.01849 -0.04314 -0.12271 0.01567 D57 D58 D59 D60 D61 1 -0.04030 -0.11987 0.01851 0.03497 0.01531 D62 D63 D64 D65 D66 1 0.01167 0.11686 0.09720 0.09356 -0.01871 D67 D68 D69 D70 D71 1 -0.03837 -0.04201 0.00001 -0.01944 -0.02011 D72 D73 D74 D75 D76 1 0.02014 0.00069 0.00002 0.01945 0.00001 D77 D78 D79 D80 D81 1 -0.00066 -0.03506 -0.11687 0.01870 -0.01177 D82 D83 D84 D85 D86 1 -0.09357 0.04199 -0.01541 -0.09722 0.03834 RFO step: Lambda0=4.153586502D-05 Lambda=-1.63659745D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185852 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66377 0.00016 0.00000 0.00008 0.00008 2.66385 R2 2.66376 0.00016 0.00000 0.00009 0.00009 2.66385 R3 2.66540 0.00119 0.00000 -0.00087 -0.00087 2.66453 R4 2.06467 0.00010 0.00000 -0.00004 -0.00004 2.06464 R5 2.81182 0.00017 0.00000 0.00041 0.00041 2.81223 R6 4.09108 -0.00084 0.00000 0.01159 0.01159 4.10267 R7 2.06467 0.00010 0.00000 -0.00003 -0.00003 2.06464 R8 2.81181 0.00017 0.00000 0.00042 0.00042 2.81222 R9 4.09115 -0.00084 0.00000 0.01153 0.01153 4.10269 R10 2.30650 -0.00001 0.00000 -0.00010 -0.00010 2.30640 R11 2.30650 -0.00001 0.00000 -0.00010 -0.00010 2.30640 R12 2.63838 -0.00048 0.00000 0.00127 0.00127 2.63965 R13 2.63570 0.00117 0.00000 -0.00090 -0.00090 2.63479 R14 2.07774 0.00000 0.00000 -0.00003 -0.00003 2.07770 R15 2.63570 0.00116 0.00000 -0.00091 -0.00091 2.63479 R16 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R17 2.81541 0.00016 0.00000 -0.00019 -0.00019 2.81522 R18 2.08296 0.00005 0.00000 -0.00003 -0.00003 2.08293 R19 2.87635 0.00006 0.00000 -0.00007 -0.00007 2.87628 R20 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R21 2.12405 -0.00001 0.00000 0.00003 0.00003 2.12408 R22 2.81541 0.00016 0.00000 -0.00019 -0.00019 2.81522 R23 2.12405 -0.00001 0.00000 0.00004 0.00004 2.12408 R24 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R25 2.08296 0.00005 0.00000 -0.00003 -0.00003 2.08293 A1 1.88337 0.00025 0.00000 0.00009 0.00008 1.88346 A2 2.19721 0.00004 0.00000 0.00186 0.00185 2.19905 A3 1.86713 -0.00012 0.00000 0.00017 0.00017 1.86730 A4 1.87544 -0.00003 0.00000 -0.00030 -0.00030 1.87514 A5 2.10044 0.00004 0.00000 0.00112 0.00111 2.10155 A6 1.56894 0.00000 0.00000 -0.00530 -0.00530 1.56364 A7 1.73825 0.00012 0.00000 -0.00004 -0.00004 1.73821 A8 2.19723 0.00004 0.00000 0.00184 0.00183 2.19905 A9 1.86714 -0.00012 0.00000 0.00016 0.00016 1.86730 A10 1.87540 -0.00003 0.00000 -0.00025 -0.00025 1.87515 A11 2.10046 0.00004 0.00000 0.00110 0.00109 2.10155 A12 1.56891 0.00000 0.00000 -0.00528 -0.00527 1.56364 A13 1.73822 0.00012 0.00000 -0.00002 -0.00002 1.73820 A14 1.90348 0.00000 0.00000 -0.00019 -0.00019 1.90329 A15 2.02599 0.00002 0.00000 0.00023 0.00023 2.02622 A16 2.35371 -0.00001 0.00000 -0.00003 -0.00003 2.35367 A17 1.90348 0.00000 0.00000 -0.00020 -0.00020 1.90329 A18 2.02599 0.00002 0.00000 0.00023 0.00023 2.02622 A19 2.35370 -0.00001 0.00000 -0.00003 -0.00003 2.35367 A20 2.06086 -0.00003 0.00000 0.00075 0.00075 2.06161 A21 2.10184 0.00000 0.00000 -0.00065 -0.00065 2.10119 A22 2.10752 0.00004 0.00000 0.00032 0.00032 2.10783 A23 2.06086 -0.00003 0.00000 0.00076 0.00075 2.06161 A24 2.10184 0.00000 0.00000 -0.00065 -0.00065 2.10119 A25 2.10752 0.00004 0.00000 0.00032 0.00032 2.10783 A26 1.62093 0.00003 0.00000 -0.00268 -0.00268 1.61824 A27 1.74386 0.00001 0.00000 -0.00234 -0.00234 1.74153 A28 1.70209 0.00002 0.00000 0.00077 0.00077 1.70286 A29 2.08770 -0.00003 0.00000 0.00155 0.00154 2.08924 A30 2.10268 0.00001 0.00000 0.00016 0.00016 2.10284 A31 2.02204 0.00000 0.00000 0.00000 0.00000 2.02204 A32 1.98055 0.00006 0.00000 0.00080 0.00080 1.98134 A33 1.87306 0.00001 0.00000 -0.00007 -0.00007 1.87299 A34 1.92445 -0.00003 0.00000 -0.00034 -0.00034 1.92411 A35 1.90513 -0.00003 0.00000 0.00001 0.00001 1.90514 A36 1.92064 -0.00002 0.00000 -0.00038 -0.00038 1.92025 A37 1.85510 0.00001 0.00000 -0.00006 -0.00006 1.85504 A38 1.98054 0.00006 0.00000 0.00081 0.00080 1.98134 A39 1.92063 -0.00002 0.00000 -0.00038 -0.00038 1.92025 A40 1.90513 -0.00003 0.00000 0.00001 0.00001 1.90514 A41 1.92445 -0.00003 0.00000 -0.00035 -0.00035 1.92411 A42 1.87307 0.00001 0.00000 -0.00007 -0.00007 1.87299 A43 1.85510 0.00001 0.00000 -0.00005 -0.00005 1.85504 A44 1.62095 0.00003 0.00000 -0.00270 -0.00270 1.61826 A45 1.74386 0.00001 0.00000 -0.00233 -0.00233 1.74153 A46 1.70211 0.00002 0.00000 0.00075 0.00074 1.70286 A47 2.08769 -0.00003 0.00000 0.00155 0.00154 2.08924 A48 2.10266 0.00001 0.00000 0.00018 0.00018 2.10284 A49 2.02205 0.00000 0.00000 -0.00001 -0.00001 2.02204 D1 -0.01746 -0.00001 0.00000 0.00139 0.00139 -0.01607 D2 3.12188 0.00000 0.00000 0.00146 0.00146 3.12334 D3 0.01744 0.00001 0.00000 -0.00137 -0.00137 0.01606 D4 -3.12187 0.00000 0.00000 -0.00147 -0.00147 -3.12334 D5 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00002 D6 2.63206 -0.00007 0.00000 0.00650 0.00650 2.63856 D7 -1.79795 0.00000 0.00000 0.00644 0.00644 -1.79151 D8 -2.63224 0.00007 0.00000 -0.00634 -0.00634 -2.63858 D9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D10 1.85314 0.00007 0.00000 -0.00003 -0.00003 1.85311 D11 1.79773 0.00000 0.00000 -0.00625 -0.00625 1.79148 D12 -1.85325 -0.00007 0.00000 0.00012 0.00012 -1.85313 D13 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D14 -0.01071 0.00000 0.00000 0.00083 0.00083 -0.00988 D15 3.12799 0.00001 0.00000 0.00095 0.00095 3.12894 D16 -2.67670 0.00005 0.00000 -0.00549 -0.00549 -2.68219 D17 0.46199 0.00007 0.00000 -0.00537 -0.00537 0.45663 D18 1.93876 -0.00002 0.00000 0.00054 0.00054 1.93930 D19 -1.20573 -0.00001 0.00000 0.00066 0.00066 -1.20507 D20 -1.03578 -0.00003 0.00000 -0.00037 -0.00037 -1.03615 D21 1.07146 -0.00006 0.00000 0.00021 0.00021 1.07168 D22 3.13114 -0.00004 0.00000 -0.00016 -0.00016 3.13098 D23 1.19608 0.00001 0.00000 -0.00055 -0.00055 1.19553 D24 -2.97986 -0.00002 0.00000 0.00004 0.00004 -2.97983 D25 -0.92019 0.00000 0.00000 -0.00033 -0.00033 -0.92052 D26 -2.97870 0.00006 0.00000 -0.00046 -0.00046 -2.97916 D27 -0.87146 0.00003 0.00000 0.00013 0.00013 -0.87133 D28 1.18822 0.00005 0.00000 -0.00024 -0.00024 1.18798 D29 0.01076 0.00000 0.00000 -0.00087 -0.00087 0.00989 D30 -3.12797 -0.00001 0.00000 -0.00097 -0.00097 -3.12893 D31 2.67686 -0.00006 0.00000 0.00535 0.00535 2.68221 D32 -0.46187 -0.00007 0.00000 0.00526 0.00526 -0.45661 D33 -1.93864 0.00002 0.00000 -0.00064 -0.00064 -1.93929 D34 1.20581 0.00001 0.00000 -0.00074 -0.00073 1.20508 D35 1.03592 0.00003 0.00000 0.00026 0.00026 1.03618 D36 -1.07133 0.00006 0.00000 -0.00032 -0.00032 -1.07165 D37 -3.13100 0.00004 0.00000 0.00004 0.00004 -3.13096 D38 -1.19594 -0.00001 0.00000 0.00044 0.00044 -1.19550 D39 2.98000 0.00002 0.00000 -0.00015 -0.00015 2.97985 D40 0.92033 0.00000 0.00000 0.00022 0.00021 0.92055 D41 2.97883 -0.00006 0.00000 0.00036 0.00036 2.97918 D42 0.87158 -0.00003 0.00000 -0.00023 -0.00023 0.87135 D43 -1.18809 -0.00005 0.00000 0.00013 0.00013 -1.18796 D44 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D45 -2.97057 -0.00009 0.00000 -0.00278 -0.00278 -2.97335 D46 2.97055 0.00009 0.00000 0.00280 0.00280 2.97335 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.19486 0.00002 0.00000 0.00172 0.00172 1.19658 D49 -0.60479 0.00000 0.00000 0.00576 0.00576 -0.59903 D50 2.94833 0.00006 0.00000 0.00098 0.00098 2.94930 D51 -1.77513 -0.00006 0.00000 -0.00098 -0.00098 -1.77611 D52 2.70841 -0.00008 0.00000 0.00306 0.00306 2.71147 D53 -0.02166 -0.00002 0.00000 -0.00172 -0.00172 -0.02338 D54 -1.19486 -0.00002 0.00000 -0.00172 -0.00172 -1.19658 D55 0.60479 0.00000 0.00000 -0.00576 -0.00576 0.59902 D56 -2.94828 -0.00006 0.00000 -0.00102 -0.00102 -2.94930 D57 1.77511 0.00006 0.00000 0.00099 0.00099 1.77611 D58 -2.70843 0.00008 0.00000 -0.00305 -0.00305 -2.71148 D59 0.02169 0.00002 0.00000 0.00169 0.00169 0.02339 D60 1.15068 0.00000 0.00000 0.00128 0.00128 1.15196 D61 -3.02632 0.00001 0.00000 0.00175 0.00175 -3.02457 D62 -1.01290 0.00001 0.00000 0.00146 0.00146 -1.01144 D63 -0.57867 -0.00002 0.00000 0.00545 0.00545 -0.57322 D64 1.52752 -0.00002 0.00000 0.00591 0.00592 1.53343 D65 -2.74225 -0.00002 0.00000 0.00563 0.00563 -2.73662 D66 2.95602 0.00003 0.00000 0.00090 0.00091 2.95692 D67 -1.22098 0.00004 0.00000 0.00137 0.00137 -1.21961 D68 0.79243 0.00004 0.00000 0.00108 0.00108 0.79352 D69 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D70 -2.16571 0.00001 0.00000 0.00020 0.00020 -2.16550 D71 2.08795 0.00003 0.00000 0.00048 0.00048 2.08843 D72 -2.08805 -0.00003 0.00000 -0.00040 -0.00040 -2.08845 D73 2.02948 -0.00001 0.00000 -0.00024 -0.00024 2.02925 D74 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D75 2.16560 -0.00001 0.00000 -0.00012 -0.00012 2.16549 D76 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D77 -2.02958 0.00001 0.00000 0.00032 0.00032 -2.02926 D78 -1.15063 0.00000 0.00000 -0.00133 -0.00133 -1.15196 D79 0.57874 0.00002 0.00000 -0.00551 -0.00551 0.57323 D80 -2.95600 -0.00003 0.00000 -0.00092 -0.00092 -2.95692 D81 1.01295 -0.00001 0.00000 -0.00150 -0.00150 1.01144 D82 2.74232 0.00002 0.00000 -0.00569 -0.00569 2.73663 D83 -0.79242 -0.00004 0.00000 -0.00110 -0.00110 -0.79352 D84 3.02636 -0.00001 0.00000 -0.00179 -0.00179 3.02458 D85 -1.52745 0.00002 0.00000 -0.00597 -0.00597 -1.53342 D86 1.22100 -0.00004 0.00000 -0.00138 -0.00138 1.21962 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.007415 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy= 1.259992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.078863 -0.000260 0.274739 2 6 0 -0.294138 -0.704838 -1.099854 3 6 0 -0.294173 0.705168 -1.099462 4 1 0 0.064193 -1.346740 -1.908090 5 1 0 0.064139 1.347536 -1.907336 6 6 0 -1.426855 1.139707 -0.237580 7 8 0 -1.887553 2.218491 0.099446 8 6 0 -1.426797 -1.139910 -0.238207 9 8 0 -1.887438 -2.218904 0.098225 10 6 0 2.304893 -0.698296 -0.664412 11 6 0 2.304852 0.698546 -0.664010 12 6 0 1.369529 1.355471 0.134497 13 6 0 0.964868 0.760511 1.438960 14 6 0 0.964918 -0.761550 1.438523 15 6 0 1.369607 -1.355736 0.133715 16 1 0 1.210813 2.441357 0.031583 17 1 0 2.912921 1.254969 -1.391668 18 1 0 1.691830 1.129862 2.215705 19 1 0 -0.045935 1.145239 1.745025 20 1 0 -0.045857 -1.146520 1.744377 21 1 0 1.691912 -1.131300 2.215051 22 1 0 1.210959 -2.441573 0.030180 23 1 0 2.912995 -1.254265 -1.392389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360335 0.000000 3 C 2.360334 1.410006 0.000000 4 H 3.342221 1.092559 2.234420 0.000000 5 H 3.342224 2.234419 1.092559 2.694277 0.000000 6 C 1.409648 2.330002 1.488165 3.346080 2.248186 7 O 2.233872 3.538806 2.503275 4.533253 2.931695 8 C 1.409647 1.488166 2.330002 2.248186 3.346082 9 O 2.233872 2.503276 3.538805 2.931694 4.533257 10 C 4.537243 2.635264 2.985653 2.643473 3.278913 11 C 4.537239 2.985666 2.635260 3.278946 2.643453 12 C 3.707975 2.921692 2.171049 3.630153 2.423466 13 C 3.346412 3.190285 2.834048 4.056410 3.514769 14 C 3.346424 2.834042 3.190289 3.514765 4.056405 15 C 3.707984 2.171038 2.921680 2.423459 3.630126 16 H 4.103972 3.666548 2.560976 4.407579 2.504139 17 H 5.410214 3.769778 3.266974 3.892407 2.896557 18 H 4.388924 4.278216 3.887790 5.078234 4.438044 19 H 2.758025 3.402606 2.889012 4.423498 3.659614 20 H 2.758054 2.889010 3.402621 3.659606 4.423508 21 H 4.388941 3.887783 4.278217 4.438037 5.078222 22 H 4.103992 2.560965 3.666537 2.504121 4.407552 23 H 5.410221 3.266979 3.769763 2.896580 3.892367 6 7 8 9 10 6 C 0.000000 7 O 1.220493 0.000000 8 C 2.279617 3.406635 0.000000 9 O 3.406635 4.437395 1.220493 0.000000 10 C 4.181673 5.164081 3.781823 4.524323 0.000000 11 C 3.781813 4.524308 4.181679 5.164089 1.396842 12 C 2.829269 3.369661 3.766334 4.835835 2.393976 13 C 2.945320 3.472219 3.484903 4.337065 2.889284 14 C 3.484922 4.337092 2.945315 3.472206 2.494369 15 C 3.766337 4.835841 2.829273 3.369668 1.394272 16 H 2.953648 3.107112 4.455923 5.596573 3.396887 17 H 4.492089 5.118236 5.089113 6.109911 2.171139 18 H 3.967985 4.298331 4.571585 5.339393 3.465990 19 H 2.416132 2.692834 3.325943 4.173792 3.838021 20 H 3.325980 4.173841 2.416129 2.692813 3.395467 21 H 4.571605 5.339424 3.967984 4.298323 2.975659 22 H 4.455932 5.596586 2.953662 3.107134 2.172133 23 H 5.089105 6.109899 4.492106 5.118263 1.099472 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.494370 1.489749 0.000000 14 C 2.889283 2.519122 1.522061 0.000000 15 C 2.393976 2.711207 2.519122 1.489750 0.000000 16 H 2.172133 1.102239 2.206002 3.506931 3.801784 17 H 1.099472 2.172864 3.471578 3.983849 3.394759 18 H 2.975667 2.118067 1.126157 2.170221 3.258329 19 H 3.395466 2.154423 1.124017 2.179819 3.294685 20 H 3.838025 3.294692 2.179819 1.124017 2.154424 21 H 3.465981 3.258322 2.170221 1.126157 2.118068 22 H 3.396888 3.801785 3.506931 2.206002 1.102239 23 H 2.171139 3.394759 3.983850 3.471576 2.172864 16 17 18 19 20 16 H 0.000000 17 H 2.516015 0.000000 18 H 2.592641 3.810493 0.000000 19 H 2.489021 4.313434 1.800446 0.000000 20 H 4.169622 4.935210 2.902348 2.291759 0.000000 21 H 4.214602 4.493725 2.261162 2.902355 1.800446 22 H 4.882931 4.310771 4.214607 4.169616 2.489020 23 H 4.310771 2.509234 4.493735 4.935206 4.313435 21 22 23 21 H 0.000000 22 H 2.592642 0.000000 23 H 3.810484 2.516015 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 8 0 -2.077429 0.000001 0.273945 2 6 0 -0.292301 -0.705002 -1.099906 3 6 0 -0.292300 0.705004 -1.099903 4 1 0 0.066261 -1.347136 -1.907856 5 1 0 0.066276 1.347141 -1.907843 6 6 0 -1.425236 1.139809 -0.238487 7 8 0 -1.886009 2.218699 0.098099 8 6 0 -1.425236 -1.139807 -0.238487 9 8 0 -1.886008 -2.218697 0.098100 10 6 0 2.306596 -0.698407 -0.663669 11 6 0 2.306592 0.698435 -0.663652 12 6 0 1.371040 1.355604 0.134387 13 6 0 0.965963 0.761014 1.438890 14 6 0 0.965974 -0.761047 1.438873 15 6 0 1.371048 -1.355602 0.134352 16 1 0 1.212384 2.441466 0.031125 17 1 0 2.914898 1.254643 -1.391276 18 1 0 1.692697 1.130561 2.215757 19 1 0 -0.044924 1.145852 1.744539 20 1 0 -0.044904 -1.145907 1.744522 21 1 0 1.692720 -1.130601 2.215725 22 1 0 1.212405 -2.441464 0.031068 23 1 0 2.914908 -1.254591 -1.391306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200711 0.8807498 0.6753622 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 424.7213895649 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= 0.970D+00 DiagD=T ESCF= 228.211127 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.942409 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.555D-01 DiagD=T ESCF= 7.980437 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.253784 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198424 Diff= 0.206D+01 RMSDP= 0.248D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318341 Diff=-0.120D+00 RMSDP= 0.340D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.459323 Diff=-0.141D+00 RMSDP= 0.299D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373229 Diff= 0.861D-01 RMSDP= 0.190D-03. It= 9 PL= 0.851D-03 DiagD=F ESCF= -1.373889 Diff=-0.660D-03 RMSDP= 0.243D-03. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.374592 Diff=-0.703D-03 RMSDP= 0.365D-04. It= 11 PL= 0.907D-04 DiagD=F ESCF= -1.374224 Diff= 0.367D-03 RMSDP= 0.226D-04. It= 12 PL= 0.674D-04 DiagD=F ESCF= -1.374233 Diff=-0.851D-05 RMSDP= 0.373D-04. It= 13 PL= 0.168D-04 DiagD=F ESCF= -1.374248 Diff=-0.150D-04 RMSDP= 0.661D-05. It= 14 PL= 0.115D-04 DiagD=F ESCF= -1.374240 Diff= 0.716D-05 RMSDP= 0.440D-05. It= 15 PL= 0.779D-05 DiagD=F ESCF= -1.374241 Diff=-0.297D-06 RMSDP= 0.877D-05. It= 16 PL= 0.145D-05 DiagD=F ESCF= -1.374242 Diff=-0.762D-06 RMSDP= 0.125D-05. It= 17 PL= 0.218D-05 DiagD=F ESCF= -1.374241 Diff= 0.414D-06 RMSDP= 0.777D-06. It= 18 PL= 0.142D-05 DiagD=F ESCF= -1.374241 Diff=-0.941D-08 RMSDP= 0.148D-05. It= 19 PL= 0.348D-06 DiagD=F ESCF= -1.374241 Diff=-0.222D-07 RMSDP= 0.245D-06. 4-point extrapolation. It= 20 PL= 0.435D-06 DiagD=F ESCF= -1.374241 Diff= 0.111D-07 RMSDP= 0.157D-06. It= 21 PL= 0.358D-06 DiagD=F ESCF= -1.374241 Diff= 0.771D-09 RMSDP= 0.805D-06. It= 22 PL= 0.314D-06 DiagD=F ESCF= -1.374241 Diff=-0.656D-08 RMSDP= 0.800D-07. Energy= -0.050503420236 NIter= 23. Dipole moment= 2.073423 0.000000 -0.700447 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000987 0.000000012 -0.000004005 2 6 -0.000124961 0.000111404 -0.000089711 3 6 -0.000125136 -0.000111125 -0.000089878 4 1 0.000003621 0.000005665 0.000012237 5 1 0.000003436 -0.000005515 0.000012046 6 6 0.000039398 -0.000014036 0.000001146 7 8 -0.000004392 0.000004397 0.000000292 8 6 0.000039496 0.000014078 0.000000818 9 8 -0.000004440 -0.000004429 0.000000286 10 6 -0.000037984 -0.000092574 0.000056945 11 6 -0.000037912 0.000092330 0.000057037 12 6 0.000155744 -0.000001733 0.000061870 13 6 -0.000006435 -0.000000377 -0.000020130 14 6 -0.000006515 0.000000362 -0.000020329 15 6 0.000156102 0.000001464 0.000062501 16 1 -0.000017218 -0.000009368 -0.000010757 17 1 -0.000009641 0.000000439 -0.000012277 18 1 0.000002110 0.000000908 -0.000001004 19 1 0.000000229 0.000002435 0.000003507 20 1 0.000000251 -0.000002444 0.000003515 21 1 0.000002137 -0.000000915 -0.000001042 22 1 -0.000017198 0.000009429 -0.000010747 23 1 -0.000009705 -0.000000406 -0.000012319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156102 RMS 0.000048368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120430 RMS 0.000018759 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06522 0.00193 0.00385 0.00836 0.00958 Eigenvalues --- 0.01140 0.01272 0.01273 0.01757 0.01846 Eigenvalues --- 0.02260 0.02499 0.02760 0.03264 0.03341 Eigenvalues --- 0.03381 0.03475 0.03497 0.03753 0.03829 Eigenvalues --- 0.03893 0.04470 0.05029 0.05062 0.06636 Eigenvalues --- 0.06844 0.07203 0.07758 0.08027 0.08493 Eigenvalues --- 0.09290 0.11073 0.11080 0.11516 0.12319 Eigenvalues --- 0.13283 0.14255 0.16757 0.17224 0.26029 Eigenvalues --- 0.30822 0.31393 0.31605 0.32188 0.33530 Eigenvalues --- 0.34358 0.35262 0.35307 0.35658 0.36333 Eigenvalues --- 0.37317 0.38065 0.38708 0.39633 0.40793 Eigenvalues --- 0.40940 0.43640 0.50234 0.55594 0.61999 Eigenvalues --- 0.68219 1.17642 1.185961000.000001000.00000 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 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 0.00197 0.00199 -0.13808 -0.00661 0.01155 R6 R7 R8 R9 R10 1 0.55572 -0.00659 0.01158 0.55544 -0.00439 R11 R12 R13 R14 R15 1 -0.00439 0.12533 -0.12121 0.00043 -0.12122 R16 R17 R18 R19 R20 1 0.00043 -0.01034 -0.00229 0.00646 0.00104 R21 R22 R23 R24 R25 1 -0.00036 -0.01038 -0.00037 0.00105 -0.00230 A1 A2 A3 A4 A5 1 -0.01289 0.04094 0.02126 -0.01420 0.01067 A6 A7 A8 A9 A10 1 -0.07872 -0.04915 0.04094 0.02125 -0.01406 A11 A12 A13 A14 A15 1 0.01063 -0.07863 -0.04932 -0.01441 0.00895 A16 A17 A18 A19 A20 1 0.00545 -0.01440 0.00894 0.00546 0.01575 A21 A22 A23 A24 A25 1 -0.03690 0.02217 0.01576 -0.03689 0.02215 A26 A27 A28 A29 A30 1 -0.05130 -0.04446 -0.02568 0.03130 0.01613 A31 A32 A33 A34 A35 1 0.00070 0.01667 -0.01566 0.00056 -0.01397 A36 A37 A38 A39 A40 1 0.00690 0.00388 0.01668 0.00689 -0.01397 A41 A42 A43 A44 A45 1 0.00056 -0.01567 0.00388 -0.05128 -0.04453 A46 A47 A48 A49 D1 1 -0.02570 0.03133 0.01614 0.00070 0.04362 D2 D3 D4 D5 D6 1 0.04237 -0.04357 -0.04237 0.00018 0.14859 D7 D8 D9 D10 D11 1 0.09618 -0.14833 0.00008 -0.05233 -0.09605 D12 D13 D14 D15 D16 1 0.05236 -0.00005 0.02660 0.02508 -0.12216 D17 D18 D19 D20 D21 1 -0.12369 -0.00187 -0.00339 -0.00658 0.00682 D22 D23 D24 D25 D26 1 -0.01006 0.00318 0.01658 -0.00030 -0.00564 D27 D28 D29 D30 D31 1 0.00776 -0.00912 -0.02673 -0.02515 0.12194 D32 D33 D34 D35 D36 1 0.12353 0.00165 0.00323 0.00667 -0.00671 D37 D38 D39 D40 D41 1 0.01014 -0.00316 -0.01654 0.00032 0.00571 D42 D43 D44 D45 D46 1 -0.00767 0.00918 0.00001 -0.00910 0.00909 D47 D48 D49 D50 D51 1 -0.00002 0.04270 0.11955 -0.01601 0.03953 D52 D53 D54 D55 D56 1 0.11637 -0.01918 -0.04276 -0.11953 0.01594 D57 D58 D59 D60 D61 1 -0.03955 -0.11632 0.01915 0.03452 0.01651 D62 D63 D64 D65 D66 1 0.01271 0.11372 0.09572 0.09191 -0.01877 D67 D68 D69 D70 D71 1 -0.03677 -0.04058 0.00008 -0.01823 -0.01875 D72 D73 D74 D75 D76 1 0.01890 0.00059 0.00007 0.01838 0.00007 D77 D78 D79 D80 D81 1 -0.00045 -0.03461 -0.11383 0.01874 -0.01280 D82 D83 D84 D85 D86 1 -0.09203 0.04055 -0.01661 -0.09584 0.03674 RFO step: Lambda0=5.280405149D-07 Lambda=-2.13164873D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027266 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R2 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R3 2.66453 -0.00008 0.00000 0.00021 0.00021 2.66474 R4 2.06464 -0.00001 0.00000 -0.00001 -0.00001 2.06463 R5 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R6 4.10267 0.00012 0.00000 -0.00114 -0.00114 4.10153 R7 2.06464 -0.00001 0.00000 0.00000 0.00000 2.06463 R8 2.81222 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R9 4.10269 0.00012 0.00000 -0.00115 -0.00115 4.10153 R10 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R11 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R12 2.63965 0.00005 0.00000 -0.00017 -0.00017 2.63948 R13 2.63479 -0.00008 0.00000 0.00021 0.00021 2.63500 R14 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 R15 2.63479 -0.00008 0.00000 0.00021 0.00021 2.63500 R16 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 R17 2.81522 -0.00002 0.00000 0.00000 0.00000 2.81522 R18 2.08293 -0.00001 0.00000 -0.00001 -0.00001 2.08293 R19 2.87628 0.00000 0.00000 0.00001 0.00001 2.87629 R20 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R21 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R22 2.81522 -0.00002 0.00000 0.00000 0.00000 2.81522 R23 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R24 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R25 2.08293 -0.00001 0.00000 -0.00001 -0.00001 2.08293 A1 1.88346 -0.00002 0.00000 0.00001 0.00001 1.88346 A2 2.19905 0.00000 0.00000 -0.00024 -0.00024 2.19881 A3 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A4 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A5 2.10155 0.00000 0.00000 -0.00003 -0.00003 2.10152 A6 1.56364 0.00000 0.00000 0.00070 0.00070 1.56434 A7 1.73821 -0.00002 0.00000 -0.00018 -0.00018 1.73803 A8 2.19905 0.00000 0.00000 -0.00024 -0.00024 2.19881 A9 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A10 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A11 2.10155 0.00000 0.00000 -0.00003 -0.00003 2.10152 A12 1.56364 0.00001 0.00000 0.00070 0.00070 1.56434 A13 1.73820 -0.00002 0.00000 -0.00017 -0.00017 1.73803 A14 1.90329 0.00000 0.00000 0.00003 0.00003 1.90331 A15 2.02622 0.00000 0.00000 -0.00003 -0.00003 2.02619 A16 2.35367 0.00000 0.00000 0.00001 0.00001 2.35368 A17 1.90329 0.00000 0.00000 0.00003 0.00003 1.90331 A18 2.02622 0.00000 0.00000 -0.00003 -0.00003 2.02619 A19 2.35367 0.00000 0.00000 0.00001 0.00001 2.35368 A20 2.06161 0.00000 0.00000 -0.00010 -0.00010 2.06151 A21 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A22 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A23 2.06161 0.00000 0.00000 -0.00010 -0.00010 2.06151 A24 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A25 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A26 1.61824 0.00000 0.00000 0.00027 0.00027 1.61852 A27 1.74153 0.00000 0.00000 0.00038 0.00038 1.74191 A28 1.70286 -0.00001 0.00000 -0.00030 -0.00030 1.70256 A29 2.08924 0.00000 0.00000 -0.00019 -0.00019 2.08905 A30 2.10284 0.00000 0.00000 -0.00001 -0.00001 2.10283 A31 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A32 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A33 1.87299 0.00000 0.00000 0.00002 0.00002 1.87301 A34 1.92411 0.00000 0.00000 0.00003 0.00003 1.92414 A35 1.90514 0.00000 0.00000 0.00000 0.00000 1.90515 A36 1.92025 0.00000 0.00000 0.00003 0.00003 1.92029 A37 1.85504 0.00000 0.00000 0.00000 0.00000 1.85505 A38 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A39 1.92025 0.00000 0.00000 0.00003 0.00003 1.92029 A40 1.90514 0.00000 0.00000 0.00000 0.00000 1.90515 A41 1.92411 0.00000 0.00000 0.00003 0.00003 1.92414 A42 1.87299 0.00000 0.00000 0.00002 0.00002 1.87301 A43 1.85504 0.00000 0.00000 0.00000 0.00000 1.85505 A44 1.61826 0.00000 0.00000 0.00026 0.00026 1.61852 A45 1.74153 0.00000 0.00000 0.00038 0.00038 1.74191 A46 1.70286 -0.00001 0.00000 -0.00029 -0.00029 1.70256 A47 2.08924 0.00000 0.00000 -0.00019 -0.00019 2.08905 A48 2.10284 0.00000 0.00000 0.00000 0.00000 2.10283 A49 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 D1 -0.01607 0.00000 0.00000 -0.00002 -0.00002 -0.01609 D2 3.12334 0.00000 0.00000 0.00002 0.00002 3.12336 D3 0.01606 0.00000 0.00000 0.00003 0.00003 0.01609 D4 -3.12334 0.00000 0.00000 -0.00002 -0.00002 -3.12336 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D6 2.63856 0.00001 0.00000 -0.00060 -0.00060 2.63797 D7 -1.79151 0.00000 0.00000 -0.00080 -0.00080 -1.79231 D8 -2.63858 -0.00001 0.00000 0.00061 0.00061 -2.63797 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.85311 -0.00002 0.00000 -0.00020 -0.00020 1.85291 D11 1.79148 0.00000 0.00000 0.00083 0.00083 1.79231 D12 -1.85313 0.00002 0.00000 0.00022 0.00022 -1.85291 D13 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D14 -0.00988 0.00000 0.00000 -0.00002 -0.00002 -0.00990 D15 3.12894 0.00000 0.00000 0.00003 0.00003 3.12897 D16 -2.68219 -0.00001 0.00000 0.00061 0.00061 -2.68158 D17 0.45663 -0.00001 0.00000 0.00067 0.00067 0.45729 D18 1.93930 0.00000 0.00000 -0.00009 -0.00009 1.93920 D19 -1.20507 0.00000 0.00000 -0.00004 -0.00004 -1.20511 D20 -1.03615 0.00000 0.00000 -0.00002 -0.00002 -1.03617 D21 1.07168 0.00000 0.00000 -0.00009 -0.00009 1.07159 D22 3.13098 0.00000 0.00000 -0.00002 -0.00002 3.13096 D23 1.19553 0.00000 0.00000 0.00000 0.00000 1.19553 D24 -2.97983 0.00000 0.00000 -0.00007 -0.00007 -2.97990 D25 -0.92052 0.00000 0.00000 0.00000 0.00000 -0.92053 D26 -2.97916 0.00000 0.00000 0.00009 0.00009 -2.97907 D27 -0.87133 0.00000 0.00000 0.00001 0.00001 -0.87131 D28 1.18798 0.00000 0.00000 0.00008 0.00008 1.18806 D29 0.00989 0.00000 0.00000 0.00001 0.00001 0.00990 D30 -3.12893 0.00000 0.00000 -0.00004 -0.00004 -3.12897 D31 2.68221 0.00001 0.00000 -0.00063 -0.00063 2.68158 D32 -0.45661 0.00001 0.00000 -0.00068 -0.00068 -0.45729 D33 -1.93929 0.00000 0.00000 0.00009 0.00009 -1.93920 D34 1.20508 0.00000 0.00000 0.00003 0.00003 1.20511 D35 1.03618 0.00000 0.00000 -0.00001 -0.00001 1.03617 D36 -1.07165 0.00000 0.00000 0.00006 0.00006 -1.07159 D37 -3.13096 0.00000 0.00000 -0.00001 -0.00001 -3.13096 D38 -1.19550 0.00000 0.00000 -0.00002 -0.00002 -1.19553 D39 2.97985 0.00000 0.00000 0.00005 0.00005 2.97990 D40 0.92055 0.00000 0.00000 -0.00002 -0.00002 0.92052 D41 2.97918 0.00000 0.00000 -0.00011 -0.00011 2.97907 D42 0.87135 0.00000 0.00000 -0.00004 -0.00004 0.87131 D43 -1.18796 0.00000 0.00000 -0.00011 -0.00011 -1.18806 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.97335 0.00001 0.00000 0.00028 0.00028 -2.97307 D46 2.97335 -0.00001 0.00000 -0.00028 -0.00028 2.97307 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.19658 0.00000 0.00000 -0.00014 -0.00014 1.19644 D49 -0.59903 0.00000 0.00000 -0.00070 -0.00070 -0.59973 D50 2.94930 -0.00001 0.00000 -0.00032 -0.00032 2.94898 D51 -1.77611 0.00001 0.00000 0.00014 0.00014 -1.77597 D52 2.71147 0.00001 0.00000 -0.00043 -0.00043 2.71104 D53 -0.02338 0.00000 0.00000 -0.00005 -0.00005 -0.02343 D54 -1.19658 0.00000 0.00000 0.00014 0.00014 -1.19644 D55 0.59902 0.00000 0.00000 0.00071 0.00071 0.59973 D56 -2.94930 0.00001 0.00000 0.00032 0.00032 -2.94898 D57 1.77611 -0.00001 0.00000 -0.00014 -0.00014 1.77597 D58 -2.71148 -0.00001 0.00000 0.00044 0.00044 -2.71104 D59 0.02339 0.00000 0.00000 0.00005 0.00005 0.02343 D60 1.15196 0.00000 0.00000 -0.00018 -0.00018 1.15178 D61 -3.02457 0.00000 0.00000 -0.00022 -0.00022 -3.02479 D62 -1.01144 0.00000 0.00000 -0.00019 -0.00019 -1.01163 D63 -0.57322 0.00000 0.00000 -0.00068 -0.00068 -0.57390 D64 1.53343 0.00000 0.00000 -0.00072 -0.00072 1.53271 D65 -2.73662 0.00000 0.00000 -0.00069 -0.00069 -2.73731 D66 2.95692 -0.00001 0.00000 -0.00030 -0.00030 2.95662 D67 -1.21961 -0.00001 0.00000 -0.00034 -0.00034 -1.21995 D68 0.79352 -0.00001 0.00000 -0.00031 -0.00031 0.79321 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 -2.16550 0.00000 0.00000 0.00000 0.00000 -2.16550 D71 2.08843 0.00000 0.00000 -0.00002 -0.00002 2.08841 D72 -2.08845 0.00000 0.00000 0.00004 0.00004 -2.08841 D73 2.02925 0.00000 0.00000 0.00003 0.00003 2.02928 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 2.16549 0.00000 0.00000 0.00001 0.00001 2.16550 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -2.02926 0.00000 0.00000 -0.00002 -0.00002 -2.02928 D78 -1.15196 0.00000 0.00000 0.00018 0.00018 -1.15178 D79 0.57323 0.00000 0.00000 0.00067 0.00067 0.57390 D80 -2.95692 0.00001 0.00000 0.00030 0.00030 -2.95662 D81 1.01144 0.00000 0.00000 0.00019 0.00019 1.01163 D82 2.73663 0.00000 0.00000 0.00068 0.00068 2.73731 D83 -0.79352 0.00001 0.00000 0.00030 0.00030 -0.79321 D84 3.02458 0.00000 0.00000 0.00022 0.00022 3.02479 D85 -1.53342 0.00000 0.00000 0.00071 0.00071 -1.53271 D86 1.21962 0.00001 0.00000 0.00033 0.00033 1.21995 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001262 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy= 1.574399D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.41 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4882 -DE/DX = 0.0 ! ! R6 R(2,15) 2.171 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,12) 2.171 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.2205 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3968 -DE/DX = 0.0001 ! ! R13 R(10,15) 1.3943 -DE/DX = -0.0001 ! ! R14 R(10,23) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3943 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.0995 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4897 -DE/DX = 0.0 ! ! R18 R(12,16) 1.1022 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5221 -DE/DX = 0.0 ! ! R20 R(13,18) 1.1262 -DE/DX = 0.0 ! ! R21 R(13,19) 1.124 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4897 -DE/DX = 0.0 ! ! R23 R(14,20) 1.124 -DE/DX = 0.0 ! ! R24 R(14,21) 1.1262 -DE/DX = 0.0 ! ! R25 R(15,22) 1.1022 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.9142 -DE/DX = 0.0 ! ! A2 A(3,2,4) 125.9965 -DE/DX = 0.0 ! ! A3 A(3,2,8) 106.9882 -DE/DX = 0.0 ! ! A4 A(3,2,15) 107.4378 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.4099 -DE/DX = 0.0 ! ! A6 A(4,2,15) 89.5901 -DE/DX = 0.0 ! ! A7 A(8,2,15) 99.5921 -DE/DX = 0.0 ! ! A8 A(2,3,5) 125.9965 -DE/DX = 0.0 ! ! A9 A(2,3,6) 106.9883 -DE/DX = 0.0 ! ! A10 A(2,3,12) 107.438 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.4101 -DE/DX = 0.0 ! ! A12 A(5,3,12) 89.59 -DE/DX = 0.0 ! ! A13 A(6,3,12) 99.5915 -DE/DX = 0.0 ! ! A14 A(1,6,3) 109.0504 -DE/DX = 0.0 ! ! A15 A(1,6,7) 116.0939 -DE/DX = 0.0 ! ! A16 A(3,6,7) 134.8556 -DE/DX = 0.0 ! ! A17 A(1,8,2) 109.0504 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.0939 -DE/DX = 0.0 ! ! A19 A(2,8,9) 134.8555 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.1216 -DE/DX = 0.0 ! ! A21 A(11,10,23) 120.3895 -DE/DX = 0.0 ! ! A22 A(15,10,23) 120.7699 -DE/DX = 0.0 ! ! A23 A(10,11,12) 118.1216 -DE/DX = 0.0 ! ! A24 A(10,11,17) 120.3895 -DE/DX = 0.0 ! ! A25 A(12,11,17) 120.7699 -DE/DX = 0.0 ! ! A26 A(3,12,11) 92.7186 -DE/DX = 0.0 ! ! A27 A(3,12,13) 99.7821 -DE/DX = 0.0 ! ! A28 A(3,12,16) 97.5666 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.7045 -DE/DX = 0.0 ! ! A30 A(11,12,16) 120.4837 -DE/DX = 0.0 ! ! A31 A(13,12,16) 115.8545 -DE/DX = 0.0 ! ! A32 A(12,13,14) 113.5225 -DE/DX = 0.0 ! ! A33 A(12,13,18) 107.3147 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.2431 -DE/DX = 0.0 ! ! A35 A(14,13,18) 109.1566 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.0224 -DE/DX = 0.0 ! ! A37 A(18,13,19) 106.2862 -DE/DX = 0.0 ! ! A38 A(13,14,15) 113.5225 -DE/DX = 0.0 ! ! A39 A(13,14,20) 110.0224 -DE/DX = 0.0 ! ! A40 A(13,14,21) 109.1566 -DE/DX = 0.0 ! ! A41 A(15,14,20) 110.2432 -DE/DX = 0.0 ! ! A42 A(15,14,21) 107.3147 -DE/DX = 0.0 ! ! A43 A(20,14,21) 106.2862 -DE/DX = 0.0 ! ! A44 A(2,15,10) 92.7192 -DE/DX = 0.0 ! ! A45 A(2,15,14) 99.7822 -DE/DX = 0.0 ! ! A46 A(2,15,22) 97.5665 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.7044 -DE/DX = 0.0 ! ! A48 A(10,15,22) 120.4837 -DE/DX = 0.0 ! ! A49 A(14,15,22) 115.8544 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.9205 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 178.954 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.9204 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -178.9541 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.0009 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 151.1785 -DE/DX = 0.0 ! ! D7 D(4,2,3,12) -102.646 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -151.1796 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) 106.1752 -DE/DX = 0.0 ! ! D11 D(15,2,3,5) 102.6443 -DE/DX = 0.0 ! ! D12 D(15,2,3,6) -106.1763 -DE/DX = 0.0 ! ! D13 D(15,2,3,12) -0.0008 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -0.5661 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 179.2749 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -153.6783 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 26.1627 -DE/DX = 0.0 ! ! D18 D(15,2,8,1) 111.1135 -DE/DX = 0.0 ! ! D19 D(15,2,8,9) -69.0455 -DE/DX = 0.0 ! ! D20 D(3,2,15,10) -59.3672 -DE/DX = 0.0 ! ! D21 D(3,2,15,14) 61.4027 -DE/DX = 0.0 ! ! D22 D(3,2,15,22) 179.3921 -DE/DX = 0.0 ! ! D23 D(4,2,15,10) 68.4987 -DE/DX = 0.0 ! ! D24 D(4,2,15,14) -170.7314 -DE/DX = 0.0 ! ! D25 D(4,2,15,22) -52.742 -DE/DX = 0.0 ! ! D26 D(8,2,15,10) -170.6932 -DE/DX = 0.0 ! ! D27 D(8,2,15,14) -49.9233 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) 68.0661 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 0.5665 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -179.2746 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 153.6792 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -26.1619 -DE/DX = 0.0 ! ! D33 D(12,3,6,1) -111.113 -DE/DX = 0.0 ! ! D34 D(12,3,6,7) 69.0459 -DE/DX = 0.0 ! ! D35 D(2,3,12,11) 59.3686 -DE/DX = 0.0 ! ! D36 D(2,3,12,13) -61.4013 -DE/DX = 0.0 ! ! D37 D(2,3,12,16) -179.3907 -DE/DX = 0.0 ! ! D38 D(5,3,12,11) -68.4973 -DE/DX = 0.0 ! ! D39 D(5,3,12,13) 170.7328 -DE/DX = 0.0 ! ! D40 D(5,3,12,16) 52.7434 -DE/DX = 0.0 ! ! D41 D(6,3,12,11) 170.6945 -DE/DX = 0.0 ! ! D42 D(6,3,12,13) 49.9246 -DE/DX = 0.0 ! ! D43 D(6,3,12,16) -68.0648 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0001 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) -170.3604 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) 170.3605 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0001 -DE/DX = 0.0 ! ! D48 D(11,10,15,2) 68.5589 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -34.3219 -DE/DX = 0.0 ! ! D50 D(11,10,15,22) 168.9827 -DE/DX = 0.0 ! ! D51 D(23,10,15,2) -101.7634 -DE/DX = 0.0 ! ! D52 D(23,10,15,14) 155.3559 -DE/DX = 0.0 ! ! D53 D(23,10,15,22) -1.3396 -DE/DX = 0.0 ! ! D54 D(10,11,12,3) -68.5587 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 34.3216 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) -168.9823 -DE/DX = 0.0 ! ! D57 D(17,11,12,3) 101.7635 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -155.3562 -DE/DX = 0.0 ! ! D59 D(17,11,12,16) 1.3399 -DE/DX = 0.0 ! ! D60 D(3,12,13,14) 66.0024 -DE/DX = 0.0 ! ! D61 D(3,12,13,18) -173.2954 -DE/DX = 0.0 ! ! D62 D(3,12,13,19) -57.9514 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -32.843 -DE/DX = 0.0 ! ! D64 D(11,12,13,18) 87.8592 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) -156.7968 -DE/DX = 0.0 ! ! D66 D(16,12,13,14) 169.4191 -DE/DX = 0.0 ! ! D67 D(16,12,13,18) -69.8787 -DE/DX = 0.0 ! ! D68 D(16,12,13,19) 45.4653 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) -0.0005 -DE/DX = 0.0 ! ! D70 D(12,13,14,20) -124.0742 -DE/DX = 0.0 ! ! D71 D(12,13,14,21) 119.6581 -DE/DX = 0.0 ! ! D72 D(18,13,14,15) -119.6591 -DE/DX = 0.0 ! ! D73 D(18,13,14,20) 116.2672 -DE/DX = 0.0 ! ! D74 D(18,13,14,21) -0.0005 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 124.0732 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) -0.0005 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) -116.2682 -DE/DX = 0.0 ! ! D78 D(13,14,15,2) -66.0024 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 32.8438 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) -169.419 -DE/DX = 0.0 ! ! D81 D(20,14,15,2) 57.9514 -DE/DX = 0.0 ! ! D82 D(20,14,15,10) 156.7976 -DE/DX = 0.0 ! ! D83 D(20,14,15,22) -45.4652 -DE/DX = 0.0 ! ! D84 D(21,14,15,2) 173.2954 -DE/DX = 0.0 ! ! D85 D(21,14,15,10) -87.8584 -DE/DX = 0.0 ! ! D86 D(21,14,15,22) 69.8788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.078863 -0.000260 0.274739 2 6 0 -0.294138 -0.704838 -1.099854 3 6 0 -0.294173 0.705168 -1.099462 4 1 0 0.064193 -1.346740 -1.908090 5 1 0 0.064139 1.347536 -1.907336 6 6 0 -1.426855 1.139707 -0.237580 7 8 0 -1.887553 2.218491 0.099446 8 6 0 -1.426797 -1.139910 -0.238207 9 8 0 -1.887438 -2.218904 0.098225 10 6 0 2.304893 -0.698296 -0.664412 11 6 0 2.304852 0.698546 -0.664010 12 6 0 1.369529 1.355471 0.134497 13 6 0 0.964868 0.760511 1.438960 14 6 0 0.964918 -0.761550 1.438523 15 6 0 1.369607 -1.355736 0.133715 16 1 0 1.210813 2.441357 0.031583 17 1 0 2.912921 1.254969 -1.391668 18 1 0 1.691830 1.129862 2.215705 19 1 0 -0.045935 1.145239 1.745025 20 1 0 -0.045857 -1.146520 1.744377 21 1 0 1.691912 -1.131300 2.215051 22 1 0 1.210959 -2.441573 0.030180 23 1 0 2.912995 -1.254265 -1.392389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360335 0.000000 3 C 2.360334 1.410006 0.000000 4 H 3.342221 1.092559 2.234420 0.000000 5 H 3.342224 2.234419 1.092559 2.694277 0.000000 6 C 1.409648 2.330002 1.488165 3.346080 2.248186 7 O 2.233872 3.538806 2.503275 4.533253 2.931695 8 C 1.409647 1.488166 2.330002 2.248186 3.346082 9 O 2.233872 2.503276 3.538805 2.931694 4.533257 10 C 4.537243 2.635264 2.985653 2.643473 3.278913 11 C 4.537239 2.985666 2.635260 3.278946 2.643453 12 C 3.707975 2.921692 2.171049 3.630153 2.423466 13 C 3.346412 3.190285 2.834048 4.056410 3.514769 14 C 3.346424 2.834042 3.190289 3.514765 4.056405 15 C 3.707984 2.171038 2.921680 2.423459 3.630126 16 H 4.103972 3.666548 2.560976 4.407579 2.504139 17 H 5.410214 3.769778 3.266974 3.892407 2.896557 18 H 4.388924 4.278216 3.887790 5.078234 4.438044 19 H 2.758025 3.402606 2.889012 4.423498 3.659614 20 H 2.758054 2.889010 3.402621 3.659606 4.423508 21 H 4.388941 3.887783 4.278217 4.438037 5.078222 22 H 4.103992 2.560965 3.666537 2.504121 4.407552 23 H 5.410221 3.266979 3.769763 2.896580 3.892367 6 7 8 9 10 6 C 0.000000 7 O 1.220493 0.000000 8 C 2.279617 3.406635 0.000000 9 O 3.406635 4.437395 1.220493 0.000000 10 C 4.181673 5.164081 3.781823 4.524323 0.000000 11 C 3.781813 4.524308 4.181679 5.164089 1.396842 12 C 2.829269 3.369661 3.766334 4.835835 2.393976 13 C 2.945320 3.472219 3.484903 4.337065 2.889284 14 C 3.484922 4.337092 2.945315 3.472206 2.494369 15 C 3.766337 4.835841 2.829273 3.369668 1.394272 16 H 2.953648 3.107112 4.455923 5.596573 3.396887 17 H 4.492089 5.118236 5.089113 6.109911 2.171139 18 H 3.967985 4.298331 4.571585 5.339393 3.465990 19 H 2.416132 2.692834 3.325943 4.173792 3.838021 20 H 3.325980 4.173841 2.416129 2.692813 3.395467 21 H 4.571605 5.339424 3.967984 4.298323 2.975659 22 H 4.455932 5.596586 2.953662 3.107134 2.172133 23 H 5.089105 6.109899 4.492106 5.118263 1.099472 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.494370 1.489749 0.000000 14 C 2.889283 2.519122 1.522061 0.000000 15 C 2.393976 2.711207 2.519122 1.489750 0.000000 16 H 2.172133 1.102239 2.206002 3.506931 3.801784 17 H 1.099472 2.172864 3.471578 3.983849 3.394759 18 H 2.975667 2.118067 1.126157 2.170221 3.258329 19 H 3.395466 2.154423 1.124017 2.179819 3.294685 20 H 3.838025 3.294692 2.179819 1.124017 2.154424 21 H 3.465981 3.258322 2.170221 1.126157 2.118068 22 H 3.396888 3.801785 3.506931 2.206002 1.102239 23 H 2.171139 3.394759 3.983850 3.471576 2.172864 16 17 18 19 20 16 H 0.000000 17 H 2.516015 0.000000 18 H 2.592641 3.810493 0.000000 19 H 2.489021 4.313434 1.800446 0.000000 20 H 4.169622 4.935210 2.902348 2.291759 0.000000 21 H 4.214602 4.493725 2.261162 2.902355 1.800446 22 H 4.882931 4.310771 4.214607 4.169616 2.489020 23 H 4.310771 2.509234 4.493735 4.935206 4.313435 21 22 23 21 H 0.000000 22 H 2.592642 0.000000 23 H 3.810484 2.516015 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 8 0 -2.077429 0.000001 0.273945 2 6 0 -0.292301 -0.705002 -1.099906 3 6 0 -0.292300 0.705004 -1.099903 4 1 0 0.066261 -1.347136 -1.907856 5 1 0 0.066276 1.347141 -1.907843 6 6 0 -1.425236 1.139809 -0.238487 7 8 0 -1.886009 2.218699 0.098099 8 6 0 -1.425236 -1.139807 -0.238487 9 8 0 -1.886008 -2.218697 0.098100 10 6 0 2.306596 -0.698407 -0.663669 11 6 0 2.306592 0.698435 -0.663652 12 6 0 1.371040 1.355604 0.134387 13 6 0 0.965963 0.761014 1.438890 14 6 0 0.965974 -0.761047 1.438873 15 6 0 1.371048 -1.355602 0.134352 16 1 0 1.212384 2.441466 0.031125 17 1 0 2.914898 1.254643 -1.391276 18 1 0 1.692697 1.130561 2.215757 19 1 0 -0.044924 1.145852 1.744539 20 1 0 -0.044904 -1.145907 1.744522 21 1 0 1.692720 -1.130601 2.215725 22 1 0 1.212405 -2.441464 0.031068 23 1 0 2.914908 -1.254591 -1.391306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200711 0.8807498 0.6753622 ********************************************************************** 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 -- -1.55589 -1.45663 -1.44464 -1.36902 -1.23236 Alpha occ. eigenvalues -- -1.19005 -1.18101 -0.97167 -0.89238 -0.86945 Alpha occ. eigenvalues -- -0.83219 -0.81028 -0.67969 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64679 -0.63207 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55535 -0.54829 -0.54276 -0.52983 -0.52322 Alpha occ. eigenvalues -- -0.48015 -0.46963 -0.45533 -0.45527 -0.44543 Alpha occ. eigenvalues -- -0.43249 -0.42552 -0.36674 -0.34270 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03388 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09313 0.10605 0.11567 0.11892 Alpha virt. eigenvalues -- 0.12349 0.12755 0.13250 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15449 0.15536 0.15772 Alpha virt. eigenvalues -- 0.15897 0.16390 0.17570 0.18173 0.19091 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264583 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205109 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677331 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263154 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677332 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263153 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148942 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148942 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080890 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 4.151504 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151503 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861894 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859945 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892512 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892512 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897101 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861895 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859945 Mulliken atomic charges: 1 1 O -0.264583 2 C -0.205106 3 C -0.205109 4 H 0.170672 5 H 0.170672 6 C 0.322669 7 O -0.263154 8 C 0.322668 9 O -0.263153 10 C -0.148942 11 C -0.148942 12 C -0.080890 13 C -0.151504 14 C -0.151503 15 C -0.080891 16 H 0.138106 17 H 0.140055 18 H 0.102900 19 H 0.107488 20 H 0.107488 21 H 0.102899 22 H 0.138105 23 H 0.140055 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.264583 2 C -0.034434 3 C -0.034437 4 H 0.000000 5 H 0.000000 6 C 0.322669 7 O -0.263154 8 C 0.322668 9 O -0.263153 10 C -0.008887 11 C -0.008887 12 C 0.057216 13 C 0.058884 14 C 0.058884 15 C 0.057214 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||# opt=(calcfc ,ts) freq ram1 geom=connectivity||Title Card Required||0,1|O,-2.078862 7267,-0.0002595559,0.2747393062|C,-0.2941381815,-0.7048381862,-1.09985 38133|C,-0.2941728665,0.7051678291,-1.0994620384|H,0.0641927398,-1.346 7401763,-1.9080901855|H,0.064138661,1.3475363371,-1.907335625|C,-1.426 8554634,1.1397067488,-0.2375795068|O,-1.8875528332,2.2184912691,0.0994 456641|C,-1.4267973992,-1.1399097451,-0.2382071877|O,-1.8874380232,-2. 2189036312,0.0982246108|C,2.3048930992,-0.6982961842,-0.6644124884|C,2 .3048524156,0.6985459017,-0.6640101078|C,1.369529026,1.3554709074,0.13 44966457|C,0.9648677108,0.760510916,1.4389596249|C,0.9649176631,-0.761 5504405,1.4385234077|C,1.3696067463,-1.355735638,0.1337151856|H,1.2108 132071,2.441357308,0.0315826398|H,2.9129209483,1.254968942,-1.39166769 19|H,1.6918304404,1.1298624899,2.2157054837|H,-0.045935114,1.145239084 7,1.7450249137|H,-0.0458571311,-1.146520215,1.7443771302|H,1.691911543 3,-1.131299528,2.2150508792|H,1.2109594736,-2.4415731436,0.0301798527| H,2.9129953041,-1.2542647897,-1.3923891895||Version=IA32W-G03RevE.01|S tate=1-A|HF=-0.0505034|RMSD=0.000e+000|RMSF=4.837e-005|Thermal=0.|Dipo le=2.0732081,0.0002459,-0.7010826|PG=C01 [X(C10H10O3)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE 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 Thu Dec 16 17:58:36 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\Module 3\Diels Alder\maleic anhydride_ts_optb exo.chk Charge = 0 Multiplicity = 1 O,0,-2.0788627267,-0.0002595559,0.2747393062 C,0,-0.2941381815,-0.7048381862,-1.0998538133 C,0,-0.2941728665,0.7051678291,-1.0994620384 H,0,0.0641927398,-1.3467401763,-1.9080901855 H,0,0.064138661,1.3475363371,-1.907335625 C,0,-1.4268554634,1.1397067488,-0.2375795068 O,0,-1.8875528332,2.2184912691,0.0994456641 C,0,-1.4267973992,-1.1399097451,-0.2382071877 O,0,-1.8874380232,-2.2189036312,0.0982246108 C,0,2.3048930992,-0.6982961842,-0.6644124884 C,0,2.3048524156,0.6985459017,-0.6640101078 C,0,1.369529026,1.3554709074,0.1344966457 C,0,0.9648677108,0.760510916,1.4389596249 C,0,0.9649176631,-0.7615504405,1.4385234077 C,0,1.3696067463,-1.355735638,0.1337151856 H,0,1.2108132071,2.441357308,0.0315826398 H,0,2.9129209483,1.254968942,-1.3916676919 H,0,1.6918304404,1.1298624899,2.2157054837 H,0,-0.045935114,1.1452390847,1.7450249137 H,0,-0.0458571311,-1.146520215,1.7443771302 H,0,1.6919115433,-1.131299528,2.2150508792 H,0,1.2109594736,-2.4415731436,0.0301798527 H,0,2.9129953041,-1.2542647897,-1.3923891895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.41 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.171 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.171 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2205 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3968 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3943 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4897 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.1022 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.124 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4897 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.124 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.1022 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.9142 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 125.9965 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 106.9882 calculate D2E/DX2 analytically ! ! A4 A(3,2,15) 107.4378 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 120.4099 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 89.5901 calculate D2E/DX2 analytically ! ! A7 A(8,2,15) 99.5921 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 125.9965 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 106.9883 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 107.438 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 120.4101 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 89.59 calculate D2E/DX2 analytically ! ! A13 A(6,3,12) 99.5915 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 109.0504 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 116.0939 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 134.8556 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 109.0504 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 116.0939 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 134.8555 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.1216 calculate D2E/DX2 analytically ! ! A21 A(11,10,23) 120.3895 calculate D2E/DX2 analytically ! ! A22 A(15,10,23) 120.7699 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 118.1216 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 120.3895 calculate D2E/DX2 analytically ! ! A25 A(12,11,17) 120.7699 calculate D2E/DX2 analytically ! ! A26 A(3,12,11) 92.7186 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 99.7821 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 97.5666 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.7045 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.4837 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 115.8545 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 113.5225 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 107.3147 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.2431 calculate D2E/DX2 analytically ! ! A35 A(14,13,18) 109.1566 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.0224 calculate D2E/DX2 analytically ! ! A37 A(18,13,19) 106.2862 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 113.5225 calculate D2E/DX2 analytically ! ! A39 A(13,14,20) 110.0224 calculate D2E/DX2 analytically ! ! A40 A(13,14,21) 109.1566 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 110.2432 calculate D2E/DX2 analytically ! ! A42 A(15,14,21) 107.3147 calculate D2E/DX2 analytically ! ! A43 A(20,14,21) 106.2862 calculate D2E/DX2 analytically ! ! A44 A(2,15,10) 92.7192 calculate D2E/DX2 analytically ! ! A45 A(2,15,14) 99.7822 calculate D2E/DX2 analytically ! ! A46 A(2,15,22) 97.5665 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.7044 calculate D2E/DX2 analytically ! ! A48 A(10,15,22) 120.4837 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 115.8544 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -0.9205 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 178.954 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.9204 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -178.9541 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -0.0009 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 151.1785 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,12) -102.646 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -151.1796 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,12) 106.1752 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,5) 102.6443 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,6) -106.1763 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,12) -0.0008 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -0.5661 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 179.2749 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -153.6783 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 26.1627 calculate D2E/DX2 analytically ! ! D18 D(15,2,8,1) 111.1135 calculate D2E/DX2 analytically ! ! D19 D(15,2,8,9) -69.0455 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,10) -59.3672 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,14) 61.4027 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,22) 179.3921 calculate D2E/DX2 analytically ! ! D23 D(4,2,15,10) 68.4987 calculate D2E/DX2 analytically ! ! D24 D(4,2,15,14) -170.7314 calculate D2E/DX2 analytically ! ! D25 D(4,2,15,22) -52.742 calculate D2E/DX2 analytically ! ! D26 D(8,2,15,10) -170.6932 calculate D2E/DX2 analytically ! ! D27 D(8,2,15,14) -49.9233 calculate D2E/DX2 analytically ! ! D28 D(8,2,15,22) 68.0661 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 0.5665 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -179.2746 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 153.6792 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -26.1619 calculate D2E/DX2 analytically ! ! D33 D(12,3,6,1) -111.113 calculate D2E/DX2 analytically ! ! D34 D(12,3,6,7) 69.0459 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,11) 59.3686 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,13) -61.4013 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,16) -179.3907 calculate D2E/DX2 analytically ! ! D38 D(5,3,12,11) -68.4973 calculate D2E/DX2 analytically ! ! D39 D(5,3,12,13) 170.7328 calculate D2E/DX2 analytically ! ! D40 D(5,3,12,16) 52.7434 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,11) 170.6945 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,13) 49.9246 calculate D2E/DX2 analytically ! ! D43 D(6,3,12,16) -68.0648 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) -170.3604 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) 170.3605 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) 0.0001 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,2) 68.5589 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -34.3219 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,22) 168.9827 calculate D2E/DX2 analytically ! ! D51 D(23,10,15,2) -101.7634 calculate D2E/DX2 analytically ! ! D52 D(23,10,15,14) 155.3559 calculate D2E/DX2 analytically ! ! D53 D(23,10,15,22) -1.3396 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,3) -68.5587 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 34.3216 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) -168.9823 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,3) 101.7635 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -155.3562 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,16) 1.3399 calculate D2E/DX2 analytically ! ! D60 D(3,12,13,14) 66.0024 calculate D2E/DX2 analytically ! ! D61 D(3,12,13,18) -173.2954 calculate D2E/DX2 analytically ! ! D62 D(3,12,13,19) -57.9514 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) -32.843 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,18) 87.8592 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,19) -156.7968 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,14) 169.4191 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,18) -69.8787 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,19) 45.4653 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,20) -124.0742 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,21) 119.6581 calculate D2E/DX2 analytically ! ! D72 D(18,13,14,15) -119.6591 calculate D2E/DX2 analytically ! ! D73 D(18,13,14,20) 116.2672 calculate D2E/DX2 analytically ! ! D74 D(18,13,14,21) -0.0005 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 124.0732 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) -0.0005 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,21) -116.2682 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,2) -66.0024 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 32.8438 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) -169.419 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,2) 57.9514 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,10) 156.7976 calculate D2E/DX2 analytically ! ! D83 D(20,14,15,22) -45.4652 calculate D2E/DX2 analytically ! ! D84 D(21,14,15,2) 173.2954 calculate D2E/DX2 analytically ! ! D85 D(21,14,15,10) -87.8584 calculate D2E/DX2 analytically ! ! D86 D(21,14,15,22) 69.8788 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 8 0 -2.078863 -0.000260 0.274739 2 6 0 -0.294138 -0.704838 -1.099854 3 6 0 -0.294173 0.705168 -1.099462 4 1 0 0.064193 -1.346740 -1.908090 5 1 0 0.064139 1.347536 -1.907336 6 6 0 -1.426855 1.139707 -0.237580 7 8 0 -1.887553 2.218491 0.099446 8 6 0 -1.426797 -1.139910 -0.238207 9 8 0 -1.887438 -2.218904 0.098225 10 6 0 2.304893 -0.698296 -0.664412 11 6 0 2.304852 0.698546 -0.664010 12 6 0 1.369529 1.355471 0.134497 13 6 0 0.964868 0.760511 1.438960 14 6 0 0.964918 -0.761550 1.438523 15 6 0 1.369607 -1.355736 0.133715 16 1 0 1.210813 2.441357 0.031583 17 1 0 2.912921 1.254969 -1.391668 18 1 0 1.691830 1.129862 2.215705 19 1 0 -0.045935 1.145239 1.745025 20 1 0 -0.045857 -1.146520 1.744377 21 1 0 1.691912 -1.131300 2.215051 22 1 0 1.210959 -2.441573 0.030180 23 1 0 2.912995 -1.254265 -1.392389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360335 0.000000 3 C 2.360334 1.410006 0.000000 4 H 3.342221 1.092559 2.234420 0.000000 5 H 3.342224 2.234419 1.092559 2.694277 0.000000 6 C 1.409648 2.330002 1.488165 3.346080 2.248186 7 O 2.233872 3.538806 2.503275 4.533253 2.931695 8 C 1.409647 1.488166 2.330002 2.248186 3.346082 9 O 2.233872 2.503276 3.538805 2.931694 4.533257 10 C 4.537243 2.635264 2.985653 2.643473 3.278913 11 C 4.537239 2.985666 2.635260 3.278946 2.643453 12 C 3.707975 2.921692 2.171049 3.630153 2.423466 13 C 3.346412 3.190285 2.834048 4.056410 3.514769 14 C 3.346424 2.834042 3.190289 3.514765 4.056405 15 C 3.707984 2.171038 2.921680 2.423459 3.630126 16 H 4.103972 3.666548 2.560976 4.407579 2.504139 17 H 5.410214 3.769778 3.266974 3.892407 2.896557 18 H 4.388924 4.278216 3.887790 5.078234 4.438044 19 H 2.758025 3.402606 2.889012 4.423498 3.659614 20 H 2.758054 2.889010 3.402621 3.659606 4.423508 21 H 4.388941 3.887783 4.278217 4.438037 5.078222 22 H 4.103992 2.560965 3.666537 2.504121 4.407552 23 H 5.410221 3.266979 3.769763 2.896580 3.892367 6 7 8 9 10 6 C 0.000000 7 O 1.220493 0.000000 8 C 2.279617 3.406635 0.000000 9 O 3.406635 4.437395 1.220493 0.000000 10 C 4.181673 5.164081 3.781823 4.524323 0.000000 11 C 3.781813 4.524308 4.181679 5.164089 1.396842 12 C 2.829269 3.369661 3.766334 4.835835 2.393976 13 C 2.945320 3.472219 3.484903 4.337065 2.889284 14 C 3.484922 4.337092 2.945315 3.472206 2.494369 15 C 3.766337 4.835841 2.829273 3.369668 1.394272 16 H 2.953648 3.107112 4.455923 5.596573 3.396887 17 H 4.492089 5.118236 5.089113 6.109911 2.171139 18 H 3.967985 4.298331 4.571585 5.339393 3.465990 19 H 2.416132 2.692834 3.325943 4.173792 3.838021 20 H 3.325980 4.173841 2.416129 2.692813 3.395467 21 H 4.571605 5.339424 3.967984 4.298323 2.975659 22 H 4.455932 5.596586 2.953662 3.107134 2.172133 23 H 5.089105 6.109899 4.492106 5.118263 1.099472 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.494370 1.489749 0.000000 14 C 2.889283 2.519122 1.522061 0.000000 15 C 2.393976 2.711207 2.519122 1.489750 0.000000 16 H 2.172133 1.102239 2.206002 3.506931 3.801784 17 H 1.099472 2.172864 3.471578 3.983849 3.394759 18 H 2.975667 2.118067 1.126157 2.170221 3.258329 19 H 3.395466 2.154423 1.124017 2.179819 3.294685 20 H 3.838025 3.294692 2.179819 1.124017 2.154424 21 H 3.465981 3.258322 2.170221 1.126157 2.118068 22 H 3.396888 3.801785 3.506931 2.206002 1.102239 23 H 2.171139 3.394759 3.983850 3.471576 2.172864 16 17 18 19 20 16 H 0.000000 17 H 2.516015 0.000000 18 H 2.592641 3.810493 0.000000 19 H 2.489021 4.313434 1.800446 0.000000 20 H 4.169622 4.935210 2.902348 2.291759 0.000000 21 H 4.214602 4.493725 2.261162 2.902355 1.800446 22 H 4.882931 4.310771 4.214607 4.169616 2.489020 23 H 4.310771 2.509234 4.493735 4.935206 4.313435 21 22 23 21 H 0.000000 22 H 2.592642 0.000000 23 H 3.810484 2.516015 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 8 0 -2.077429 0.000001 0.273945 2 6 0 -0.292301 -0.705002 -1.099906 3 6 0 -0.292300 0.705004 -1.099903 4 1 0 0.066261 -1.347136 -1.907856 5 1 0 0.066276 1.347141 -1.907843 6 6 0 -1.425236 1.139809 -0.238487 7 8 0 -1.886009 2.218699 0.098099 8 6 0 -1.425236 -1.139807 -0.238487 9 8 0 -1.886008 -2.218697 0.098100 10 6 0 2.306596 -0.698407 -0.663669 11 6 0 2.306592 0.698435 -0.663652 12 6 0 1.371040 1.355604 0.134387 13 6 0 0.965963 0.761014 1.438890 14 6 0 0.965974 -0.761047 1.438873 15 6 0 1.371048 -1.355602 0.134352 16 1 0 1.212384 2.441466 0.031125 17 1 0 2.914898 1.254643 -1.391276 18 1 0 1.692697 1.130561 2.215757 19 1 0 -0.044924 1.145852 1.744539 20 1 0 -0.044904 -1.145907 1.744522 21 1 0 1.692720 -1.130601 2.215725 22 1 0 1.212405 -2.441464 0.031068 23 1 0 2.914908 -1.254591 -1.391306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200711 0.8807498 0.6753622 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 424.7213895649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports\Computational Labs\ Module 3\Diels Alder\maleic anhydride_ts_optb exo.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= 12.518000 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390527 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276892 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411779 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373759 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.374118 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374329 Diff=-0.211D-03 RMSDP= 0.157D-04. It= 8 PL= 0.222D-04 DiagD=F ESCF= -1.374237 Diff= 0.925D-04 RMSDP= 0.113D-04. It= 9 PL= 0.165D-04 DiagD=F ESCF= -1.374239 Diff=-0.201D-05 RMSDP= 0.170D-04. It= 10 PL= 0.804D-05 DiagD=F ESCF= -1.374242 Diff=-0.324D-05 RMSDP= 0.425D-05. It= 11 PL= 0.736D-05 DiagD=F ESCF= -1.374241 Diff= 0.103D-05 RMSDP= 0.322D-05. 3-point extrapolation. It= 12 PL= 0.538D-05 DiagD=F ESCF= -1.374241 Diff=-0.163D-06 RMSDP= 0.920D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374241 Diff=-0.580D-07 RMSDP= 0.365D-05. It= 14 PL= 0.557D-05 DiagD=F ESCF= -1.374241 Diff= 0.119D-06 RMSDP= 0.276D-05. It= 15 PL= 0.443D-05 DiagD=F ESCF= -1.374241 Diff=-0.120D-06 RMSDP= 0.920D-05. It= 16 PL= 0.695D-06 DiagD=F ESCF= -1.374242 Diff=-0.742D-06 RMSDP= 0.132D-06. It= 17 PL= 0.377D-06 DiagD=F ESCF= -1.374241 Diff= 0.580D-06 RMSDP= 0.983D-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= 20 J= 16 Difference= 1.6158217839D-04 Max difference between analytic and numerical forces: I= 20 Difference= 1.1597993986D-04 Energy= -0.050503420240 NIter= 18. Dipole moment= 2.073424 0.000000 -0.700446 ********************************************************************** 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 -- -1.55589 -1.45663 -1.44464 -1.36902 -1.23236 Alpha occ. eigenvalues -- -1.19005 -1.18101 -0.97167 -0.89238 -0.86945 Alpha occ. eigenvalues -- -0.83219 -0.81028 -0.67969 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64679 -0.63207 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55535 -0.54829 -0.54276 -0.52983 -0.52322 Alpha occ. eigenvalues -- -0.48015 -0.46963 -0.45533 -0.45527 -0.44543 Alpha occ. eigenvalues -- -0.43249 -0.42552 -0.36674 -0.34270 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03388 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09313 0.10605 0.11567 0.11892 Alpha virt. eigenvalues -- 0.12349 0.12755 0.13250 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15449 0.15536 0.15772 Alpha virt. eigenvalues -- 0.15897 0.16390 0.17570 0.18173 0.19091 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264583 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205109 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677331 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263154 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677332 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263153 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148942 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148942 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080890 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 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 C 4.151504 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861894 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859945 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892512 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892512 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897101 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861895 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859945 Mulliken atomic charges: 1 1 O -0.264583 2 C -0.205106 3 C -0.205109 4 H 0.170672 5 H 0.170672 6 C 0.322669 7 O -0.263154 8 C 0.322668 9 O -0.263153 10 C -0.148942 11 C -0.148942 12 C -0.080890 13 C -0.151504 14 C -0.151504 15 C -0.080891 16 H 0.138106 17 H 0.140055 18 H 0.102900 19 H 0.107488 20 H 0.107488 21 H 0.102899 22 H 0.138105 23 H 0.140055 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.264583 2 C -0.034434 3 C -0.034437 4 H 0.000000 5 H 0.000000 6 C 0.322669 7 O -0.263154 8 C 0.322668 9 O -0.263153 10 C -0.008887 11 C -0.008887 12 C 0.057216 13 C 0.058884 14 C 0.058884 15 C 0.057214 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.819750 2 C -0.135741 3 C -0.135781 4 H 0.094515 5 H 0.094523 6 C 1.155065 7 O -0.717990 8 C 1.155059 9 O -0.717987 10 C -0.157038 11 C -0.157042 12 C -0.119960 13 C -0.063094 14 C -0.063092 15 C -0.119967 16 H 0.098457 17 H 0.140655 18 H 0.058150 19 H 0.057165 20 H 0.057164 21 H 0.058152 22 H 0.098456 23 H 0.140655 Sum of APT charges= 0.00058 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.819750 2 C -0.041226 3 C -0.041258 4 H 0.000000 5 H 0.000000 6 C 1.155065 7 O -0.717990 8 C 1.155059 9 O -0.717987 10 C -0.016383 11 C -0.016387 12 C -0.021503 13 C 0.052222 14 C 0.052224 15 C -0.021511 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00058 Full mass-weighted force constant matrix: Low frequencies --- -809.8427 -5.0991 -4.4018 -3.4483 0.0149 0.0551 Low frequencies --- 0.1105 60.5087 123.6143 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3733376 16.5746348 8.9964426 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 -- -809.8427 60.5086 123.6142 Red. masses -- 7.0355 4.4857 7.1691 Frc consts -- 2.7186 0.0097 0.0645 IR Inten -- 97.1338 0.5528 0.0410 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 2 6 0.25 -0.12 0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 3 6 0.25 0.12 0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 4 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 5 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 6 6 0.02 0.00 -0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 7 8 -0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 8 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 9 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 10 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 11 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 12 6 -0.32 -0.07 -0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 13 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 14 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 15 6 -0.32 0.07 -0.16 -0.10 0.04 0.12 0.15 0.06 0.03 16 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 17 1 0.18 0.05 0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 18 1 0.07 0.03 -0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 1 0.02 -0.01 0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 20 1 0.02 0.01 0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 21 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 0.02 0.09 0.05 22 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 0.30 0.04 0.05 23 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 4 5 6 A A A Frequencies -- 139.0449 167.2246 219.2163 Red. masses -- 8.3658 14.4116 4.4104 Frc consts -- 0.0953 0.2374 0.1249 IR Inten -- 4.1375 0.3671 0.2180 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.08 0.01 0.09 0.00 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.08 -0.01 0.09 0.00 4 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 5 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 6 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 7 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 8 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.06 11 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.06 12 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 13 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 14 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 15 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 16 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 17 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 18 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 19 1 -0.24 0.01 -0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.16 20 1 -0.24 -0.01 -0.05 -0.10 0.00 0.01 0.22 -0.20 0.16 21 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.19 0.11 22 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 23 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 7 8 9 A A A Frequencies -- 234.5365 257.6450 359.3037 Red. masses -- 3.8307 1.9138 3.0018 Frc consts -- 0.1241 0.0749 0.2283 IR Inten -- 3.3573 0.1341 2.7923 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 2 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 3 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 4 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 5 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 6 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 7 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 8 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.05 9 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 11 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 12 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 13 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 14 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 15 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 16 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 17 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 18 1 -0.23 -0.01 -0.05 -0.40 0.20 0.14 0.33 0.01 -0.12 19 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 20 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 21 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 22 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 23 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 10 11 12 A A A Frequencies -- 390.6187 446.8544 500.6010 Red. masses -- 11.0507 7.0496 2.1213 Frc consts -- 0.9934 0.8294 0.3132 IR Inten -- 19.6311 0.0296 0.0503 Atom AN X Y Z X Y Z X Y Z 1 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 2 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 3 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 4 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 5 1 -0.20 0.02 0.12 0.10 0.17 0.34 0.02 0.07 0.09 6 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 7 8 0.31 0.28 -0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 8 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 9 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 10 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 11 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 12 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 13 6 0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 14 6 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 15 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 16 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.06 0.10 0.03 0.08 17 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 18 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 19 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 20 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 21 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 22 1 -0.12 0.03 -0.10 0.02 0.01 0.06 -0.10 0.03 -0.08 23 1 0.15 0.00 0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 13 14 15 A A A Frequencies -- 554.8547 581.8652 601.4272 Red. masses -- 6.2347 5.5747 5.5614 Frc consts -- 1.1309 1.1120 1.1852 IR Inten -- 17.4881 0.4754 1.3437 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 2 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 3 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 4 1 -0.35 -0.34 0.11 0.04 0.03 0.00 0.03 0.00 0.04 5 1 0.35 -0.34 -0.11 -0.04 0.03 0.00 0.03 0.00 0.04 6 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 7 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 8 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 9 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 10 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 11 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 12 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 13 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 14 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 15 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 16 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 17 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 18 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 19 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 20 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 21 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 22 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 23 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 16 17 18 A A A Frequencies -- 674.1482 698.0501 734.5954 Red. masses -- 6.7870 12.1684 6.0669 Frc consts -- 1.8173 3.4935 1.9289 IR Inten -- 9.2922 0.8559 4.8511 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 2 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 3 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 4 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 5 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 6 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 7 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 8 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 9 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 10 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 11 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 12 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 13 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 15 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 16 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 17 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 18 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 22 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 23 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 771.4897 801.8590 819.4697 Red. masses -- 5.8276 1.1454 1.2141 Frc consts -- 2.0436 0.4339 0.4804 IR Inten -- 7.5753 72.2364 0.4037 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 3 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 4 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 5 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 6 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 7 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 11 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 12 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 13 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 14 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 15 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 16 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.02 0.03 -0.01 17 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.02 0.05 18 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 19 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 20 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 21 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 22 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.02 -0.03 -0.01 23 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.02 0.05 22 23 24 A A A Frequencies -- 877.3603 891.6673 970.8780 Red. masses -- 1.5084 1.1530 1.4855 Frc consts -- 0.6841 0.5401 0.8250 IR Inten -- 1.2937 13.5712 1.0461 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.04 0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 3 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.06 0.01 0.02 4 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 0.41 -0.16 0.32 5 1 0.02 0.07 0.02 0.38 0.09 0.28 -0.41 -0.16 -0.32 6 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 7 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 9 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 11 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 12 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 13 6 0.03 0.02 0.06 0.02 -0.01 0.00 0.02 0.02 0.07 14 6 -0.03 0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 15 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 16 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 17 1 -0.05 0.01 -0.15 0.29 0.06 0.28 0.25 0.03 0.13 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 19 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 20 1 0.03 0.03 0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 21 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 0.11 0.00 -0.18 22 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 -0.18 -0.01 -0.15 23 1 0.05 0.01 0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 25 26 27 A A A Frequencies -- 976.5925 984.5263 996.6704 Red. masses -- 1.3217 1.4590 2.0598 Frc consts -- 0.7427 0.8332 1.2055 IR Inten -- 0.0582 2.7153 0.1070 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 3 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 4 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 5 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 6 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 7 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 9 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 11 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 12 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 13 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 14 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 15 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 16 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 17 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 18 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 19 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 20 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 21 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 22 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.29 23 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 28 29 30 A A A Frequencies -- 1059.0992 1063.9251 1069.2014 Red. masses -- 1.6378 2.0740 2.1148 Frc consts -- 1.0824 1.3832 1.4244 IR Inten -- 0.0766 1.9164 18.7614 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 2 6 0.01 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 3 6 -0.01 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 4 1 -0.22 -0.03 -0.04 0.12 -0.18 0.15 0.46 0.38 -0.23 5 1 0.22 -0.03 0.04 0.12 0.18 0.15 -0.46 0.38 0.23 6 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 7 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 8 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 9 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 10 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 11 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 12 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 13 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 14 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 15 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 16 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 17 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 18 1 -0.21 0.04 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 19 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.06 -0.13 20 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.06 0.13 21 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 22 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 23 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 31 32 33 A A A Frequencies -- 1095.8203 1099.5959 1101.7529 Red. masses -- 1.1655 5.3089 1.6984 Frc consts -- 0.8246 3.7820 1.2146 IR Inten -- 3.3002 2.7948 9.2784 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.24 0.00 -0.18 0.00 0.03 0.00 2 6 -0.05 0.03 0.03 -0.23 0.01 0.20 0.03 -0.02 0.01 3 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 -0.03 -0.02 -0.01 4 1 0.32 0.55 -0.22 -0.36 -0.21 0.33 -0.11 0.09 -0.14 5 1 0.32 -0.56 -0.22 -0.36 0.21 0.33 0.11 0.09 0.14 6 6 0.03 0.00 0.00 0.02 -0.07 -0.04 0.00 -0.01 0.00 7 8 0.01 -0.03 -0.01 0.07 -0.13 -0.04 0.00 -0.01 0.00 8 6 0.03 0.00 0.00 0.02 0.07 -0.04 0.00 -0.01 0.00 9 8 0.01 0.03 -0.01 0.07 0.13 -0.04 0.00 -0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 12 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 13 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 0.10 14 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 15 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 16 1 0.13 0.01 -0.04 0.16 0.00 -0.09 0.15 0.11 -0.02 17 1 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 0.15 -0.36 -0.20 18 1 0.01 0.11 -0.04 0.00 0.11 -0.04 -0.12 -0.17 0.27 19 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 -0.07 -0.26 0.12 20 1 -0.02 0.03 0.03 -0.01 0.00 0.01 0.07 -0.26 -0.12 21 1 0.01 -0.11 -0.04 0.00 -0.11 -0.04 0.12 -0.17 -0.27 22 1 0.13 -0.01 -0.04 0.16 0.00 -0.09 -0.15 0.11 0.02 23 1 -0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.15 -0.36 0.20 34 35 36 A A A Frequencies -- 1160.5731 1167.4605 1182.3466 Red. masses -- 1.1599 1.1564 1.2227 Frc consts -- 0.9205 0.9287 1.0071 IR Inten -- 1.3718 3.1992 0.6728 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 5 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 6 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 11 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 12 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 13 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 14 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 15 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 16 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 17 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 18 1 0.09 0.39 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 19 1 -0.09 -0.35 0.29 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 20 1 -0.09 0.35 0.29 0.07 -0.41 -0.08 -0.02 0.08 -0.01 21 1 0.09 -0.39 -0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 22 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 23 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 37 38 39 A A A Frequencies -- 1198.8770 1203.0064 1208.4828 Red. masses -- 1.4591 1.5051 2.0655 Frc consts -- 1.2356 1.2833 1.7773 IR Inten -- 89.2173 0.8668 165.7860 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 2 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 3 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 4 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 5 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 6 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 7 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 8 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 9 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 11 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 12 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 13 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 14 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 16 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.41 17 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 18 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 19 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 20 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 21 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 22 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.41 23 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 40 41 42 A A A Frequencies -- 1242.7841 1303.9155 1335.8678 Red. masses -- 1.1066 2.6396 1.3207 Frc consts -- 1.0070 2.6442 1.3886 IR Inten -- 3.2033 0.0554 0.0013 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 4 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 5 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 6 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 10 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 11 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 12 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 13 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 14 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 15 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 16 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 17 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 18 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 19 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 20 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 21 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 22 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 23 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 43 44 45 A A A Frequencies -- 1391.5858 1401.3779 1409.6007 Red. masses -- 8.1354 1.1164 3.4986 Frc consts -- 9.2822 1.2918 4.0958 IR Inten -- 220.2560 5.3756 1.5510 Atom AN X Y Z X Y Z X Y Z 1 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 5 1 0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 6 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 11 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 12 6 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 13 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 14 6 0.00 0.02 -0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 15 6 0.01 0.00 -0.01 0.00 0.02 0.02 0.01 0.09 0.04 16 1 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 17 1 0.00 0.00 0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 18 1 -0.10 0.08 0.05 -0.35 0.25 0.19 -0.08 -0.18 0.19 19 1 0.06 0.04 0.13 0.23 0.24 0.40 -0.05 -0.27 0.27 20 1 0.06 -0.04 0.13 -0.23 0.24 -0.40 -0.05 0.27 0.27 21 1 -0.10 -0.08 0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 22 1 0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 0.07 0.35 23 1 0.00 0.00 0.02 0.03 0.06 -0.02 0.04 0.11 0.01 46 47 48 A A A Frequencies -- 1415.0315 1442.3850 1471.2031 Red. masses -- 1.1222 2.2894 6.0629 Frc consts -- 1.3239 2.8063 7.7317 IR Inten -- 3.2106 2.8877 95.8876 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 4 1 0.02 0.01 -0.01 0.02 0.00 0.01 -0.37 0.07 0.07 5 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 8 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 11 6 0.01 0.01 -0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 12 6 0.00 0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.18 13 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 0.01 0.06 14 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 15 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 16 1 0.00 0.01 0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 17 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 18 1 0.35 -0.26 -0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 19 1 -0.23 -0.24 -0.40 0.01 -0.33 0.32 -0.02 -0.11 0.08 20 1 -0.23 0.24 -0.40 -0.01 -0.33 -0.32 -0.02 0.11 0.08 21 1 0.35 0.26 -0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 22 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 23 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 49 50 51 A A A Frequencies -- 1544.1912 1665.8944 1692.0130 Red. masses -- 4.5791 9.5884 8.3951 Frc consts -- 6.4333 15.6781 14.1606 IR Inten -- 1.9100 14.3540 17.1118 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 3 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 4 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 5 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 -0.09 0.24 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 11 6 -0.09 -0.24 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 12 6 0.17 -0.01 -0.22 -0.11 0.12 0.17 0.26 -0.13 -0.31 13 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 14 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 15 6 0.17 0.01 -0.22 -0.11 -0.12 0.17 -0.26 -0.13 0.31 16 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 17 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 18 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 19 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 20 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 21 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 22 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 23 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 52 53 54 A A A Frequencies -- 2098.6727 2176.0550 2980.4802 Red. masses -- 13.1567 12.8708 1.0869 Frc consts -- 34.1417 35.9082 5.6888 IR Inten -- 632.3604 201.9921 0.0436 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 6 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 7 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 8 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 19 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 20 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 21 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 22 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.1643 3071.7555 3073.0005 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8128 5.8255 5.8513 IR Inten -- 17.1018 11.7146 4.7150 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 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 6 0.06 0.00 0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 14 6 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 19 1 -0.38 0.16 0.13 0.50 -0.18 -0.14 -0.49 0.18 0.13 20 1 -0.38 -0.16 0.13 0.50 0.18 -0.14 0.49 0.18 -0.13 21 1 -0.34 0.19 -0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.3444 3166.5040 3186.4017 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3689 6.3684 6.4448 IR Inten -- 57.4664 4.7797 32.7134 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 11 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 12 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 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 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 16 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 -0.02 0.11 -0.01 17 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.69 0.07 -0.10 -0.68 -0.07 0.02 0.11 0.01 23 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 61 62 63 A A A Frequencies -- 3196.6010 3224.3066 3230.4056 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5402 6.6189 6.6840 IR Inten -- 59.1940 46.4436 82.8378 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 1 -0.01 0.02 0.02 -0.24 0.41 0.52 -0.23 0.41 0.52 5 1 -0.01 -0.02 0.02 0.24 0.41 -0.52 -0.23 -0.41 0.52 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.14 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 17 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.14 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 23 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1479.209822049.096342672.25675 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88075 0.67536 1 imaginary frequencies ignored. Zero-point vibrational energy 486481.2 (Joules/Mol) 116.27179 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.06 177.85 200.05 240.60 315.40 (Kelvin) 337.45 370.69 516.96 562.01 642.92 720.25 798.31 837.17 865.32 969.95 1004.34 1056.92 1110.00 1153.69 1179.03 1262.32 1282.91 1396.88 1405.10 1416.51 1433.98 1523.81 1530.75 1538.34 1576.64 1582.07 1585.17 1669.80 1679.71 1701.13 1724.91 1730.86 1738.74 1788.09 1876.04 1922.01 2002.18 2016.27 2028.10 2035.91 2075.27 2116.73 2221.74 2396.85 2434.43 3019.52 3130.85 4288.24 4320.88 4419.57 4421.36 4554.22 4555.89 4584.52 4599.19 4639.05 4647.83 Zero-point correction= 0.185291 (Hartree/Particle) Thermal correction to Energy= 0.195294 Thermal correction to Enthalpy= 0.196239 Thermal correction to Gibbs Free Energy= 0.149519 Sum of electronic and zero-point Energies= 0.134787 Sum of electronic and thermal Energies= 0.144791 Sum of electronic and thermal Enthalpies= 0.145735 Sum of electronic and thermal Free Energies= 0.099016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.246 98.329 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.772 33.285 26.419 Vibration 1 0.597 1.973 4.441 Vibration 2 0.610 1.929 3.043 Vibration 3 0.615 1.914 2.817 Vibration 4 0.624 1.883 2.466 Vibration 5 0.647 1.812 1.966 Vibration 6 0.654 1.788 1.844 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.805 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.168281D-68 -68.773965 -158.357907 Total V=0 0.284285D+17 16.453754 37.886169 Vib (Bot) 0.176863D-82 -82.752363 -190.544356 Vib (Bot) 1 0.341258D+01 0.533083 1.227468 Vib (Bot) 2 0.165178D+01 0.217953 0.501856 Vib (Bot) 3 0.146275D+01 0.165170 0.380318 Vib (Bot) 4 0.120620D+01 0.081421 0.187479 Vib (Bot) 5 0.902618D+00 -0.044496 -0.102455 Vib (Bot) 6 0.838097D+00 -0.076706 -0.176622 Vib (Bot) 7 0.754743D+00 -0.122201 -0.281377 Vib (Bot) 8 0.510364D+00 -0.292120 -0.672632 Vib (Bot) 9 0.459403D+00 -0.337806 -0.777827 Vib (Bot) 10 0.384743D+00 -0.414829 -0.955178 Vib (Bot) 11 0.328136D+00 -0.483946 -1.114326 Vib (Bot) 12 0.281516D+00 -0.550497 -1.267567 Vib (Bot) 13 0.261396D+00 -0.582701 -1.341718 Vib (Bot) 14 0.247911D+00 -0.605704 -1.394685 Vib (V=0) 0.298784D+03 2.475357 5.699720 Vib (V=0) 1 0.394901D+01 0.596489 1.373466 Vib (V=0) 2 0.222580D+01 0.347486 0.800117 Vib (V=0) 3 0.204584D+01 0.310873 0.715811 Vib (V=0) 4 0.180573D+01 0.256653 0.590965 Vib (V=0) 5 0.153185D+01 0.185217 0.426478 Vib (V=0) 6 0.147591D+01 0.169061 0.389277 Vib (V=0) 7 0.140534D+01 0.147781 0.340278 Vib (V=0) 8 0.121447D+01 0.084388 0.194310 Vib (V=0) 9 0.117901D+01 0.071517 0.164673 Vib (V=0) 10 0.113089D+01 0.053422 0.123009 Vib (V=0) 11 0.109806D+01 0.040625 0.093543 Vib (V=0) 12 0.107380D+01 0.030925 0.071208 Vib (V=0) 13 0.106421D+01 0.027026 0.062229 Vib (V=0) 14 0.105809D+01 0.024521 0.056462 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101878D+07 6.008082 13.834119 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000919 0.000000021 -0.000003949 2 6 -0.000124934 0.000111329 -0.000089671 3 6 -0.000125111 -0.000111053 -0.000089850 4 1 0.000003614 0.000005659 0.000012235 5 1 0.000003428 -0.000005513 0.000012038 6 6 0.000039410 -0.000014052 0.000001051 7 8 -0.000004421 0.000004394 0.000000353 8 6 0.000039492 0.000014107 0.000000718 9 8 -0.000004442 -0.000004444 0.000000352 10 6 -0.000037936 -0.000092489 0.000056891 11 6 -0.000037876 0.000092239 0.000056974 12 6 0.000155645 -0.000001727 0.000061878 13 6 -0.000006453 -0.000000382 -0.000020113 14 6 -0.000006535 0.000000371 -0.000020318 15 6 0.000156015 0.000001458 0.000062505 16 1 -0.000017204 -0.000009356 -0.000010753 17 1 -0.000009632 0.000000441 -0.000012267 18 1 0.000002114 0.000000909 -0.000001015 19 1 0.000000235 0.000002434 0.000003508 20 1 0.000000257 -0.000002444 0.000003516 21 1 0.000002138 -0.000000918 -0.000001045 22 1 -0.000017187 0.000009424 -0.000010739 23 1 -0.000009699 -0.000000408 -0.000012298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156015 RMS 0.000048343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120378 RMS 0.000018750 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 --- -0.06845 0.00190 0.00416 0.00809 0.00836 Eigenvalues --- 0.01156 0.01208 0.01266 0.01801 0.01812 Eigenvalues --- 0.02280 0.02494 0.02719 0.03325 0.03386 Eigenvalues --- 0.03487 0.03512 0.03663 0.03786 0.03816 Eigenvalues --- 0.03880 0.04443 0.04967 0.04989 0.06275 Eigenvalues --- 0.06516 0.07151 0.07719 0.07986 0.08412 Eigenvalues --- 0.09238 0.11050 0.11082 0.11588 0.12006 Eigenvalues --- 0.13305 0.14376 0.16812 0.17313 0.25815 Eigenvalues --- 0.30817 0.31423 0.31609 0.32106 0.33637 Eigenvalues --- 0.34302 0.35234 0.35281 0.35696 0.36322 Eigenvalues --- 0.37299 0.38081 0.38895 0.39491 0.40240 Eigenvalues --- 0.40631 0.43485 0.50268 0.53276 0.60961 Eigenvalues --- 0.67521 1.17561 1.184991000.000001000.00000 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 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 0.00221 0.00222 -0.14868 -0.00659 0.01230 R6 R7 R8 R9 R10 1 0.56793 -0.00658 0.01229 0.56791 -0.00443 R11 R12 R13 R14 R15 1 -0.00443 0.12960 -0.13065 0.00051 -0.13065 R16 R17 R18 R19 R20 1 0.00051 -0.01025 -0.00214 0.00743 0.00102 R21 R22 R23 R24 R25 1 -0.00070 -0.01025 -0.00070 0.00102 -0.00214 A1 A2 A3 A4 A5 1 -0.01444 0.03797 0.02276 -0.01433 0.00671 A6 A7 A8 A9 A10 1 -0.06915 -0.04902 0.03795 0.02277 -0.01431 A11 A12 A13 A14 A15 1 0.00671 -0.06915 -0.04901 -0.01514 0.00921 A16 A17 A18 A19 A20 1 0.00592 -0.01514 0.00921 0.00593 0.01574 A21 A22 A23 A24 A25 1 -0.03740 0.02254 0.01574 -0.03741 0.02254 A26 A27 A28 A29 A30 1 -0.04582 -0.04513 -0.02616 0.02972 0.01610 A31 A32 A33 A34 A35 1 0.00056 0.01556 -0.01679 0.00172 -0.01532 A36 A37 A38 A39 A40 1 0.00875 0.00445 0.01556 0.00875 -0.01532 A41 A42 A43 A44 A45 1 0.00172 -0.01679 0.00445 -0.04582 -0.04513 A46 A47 A48 A49 D1 1 -0.02616 0.02972 0.01611 0.00055 0.04336 D2 D3 D4 D5 D6 1 0.04280 -0.04337 -0.04281 0.00001 0.13663 D7 D8 D9 D10 D11 1 0.08509 -0.13663 -0.00001 -0.05156 -0.08506 D12 D13 D14 D15 D16 1 0.05155 0.00001 0.02652 0.02581 -0.11138 D17 D18 D19 D20 D21 1 -0.11210 -0.00159 -0.00230 -0.00455 0.00836 D22 D23 D24 D25 D26 1 -0.00894 0.00574 0.01864 0.00135 -0.00526 D27 D28 D29 D30 D31 1 0.00764 -0.00966 -0.02650 -0.02579 0.11137 D32 D33 D34 D35 D36 1 0.11209 0.00158 0.00230 0.00453 -0.00837 D37 D38 D39 D40 D41 1 0.00892 -0.00574 -0.01864 -0.00135 0.00526 D42 D43 D44 D45 D46 1 -0.00764 0.00966 0.00000 -0.00811 0.00812 D47 D48 D49 D50 D51 1 0.00000 0.03972 0.11428 -0.01621 0.03760 D52 D53 D54 D55 D56 1 0.11217 -0.01833 -0.03972 -0.11429 0.01621 D57 D58 D59 D60 D61 1 -0.03760 -0.11217 0.01833 0.03556 0.01440 D62 D63 D64 D65 D66 1 0.01124 0.10912 0.08795 0.08479 -0.01867 D67 D68 D69 D70 D71 1 -0.03983 -0.04299 0.00000 -0.02044 -0.02192 D72 D73 D74 D75 D76 1 0.02192 0.00148 0.00000 0.02044 0.00000 D77 D78 D79 D80 D81 1 -0.00148 -0.03557 -0.10912 0.01867 -0.01124 D82 D83 D84 D85 D86 1 -0.08479 0.04299 -0.01440 -0.08795 0.03983 Angle between quadratic step and forces= 110.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027378 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R2 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R3 2.66453 -0.00008 0.00000 0.00022 0.00022 2.66474 R4 2.06464 -0.00001 0.00000 -0.00001 -0.00001 2.06463 R5 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R6 4.10267 0.00012 0.00000 -0.00114 -0.00114 4.10153 R7 2.06464 -0.00001 0.00000 -0.00001 -0.00001 2.06463 R8 2.81222 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R9 4.10269 0.00012 0.00000 -0.00116 -0.00116 4.10153 R10 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R11 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R12 2.63965 0.00005 0.00000 -0.00017 -0.00017 2.63948 R13 2.63479 -0.00008 0.00000 0.00022 0.00022 2.63501 R14 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R15 2.63479 -0.00008 0.00000 0.00022 0.00022 2.63501 R16 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R17 2.81522 -0.00002 0.00000 0.00000 0.00000 2.81522 R18 2.08293 -0.00001 0.00000 -0.00001 -0.00001 2.08292 R19 2.87628 0.00000 0.00000 0.00001 0.00001 2.87629 R20 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R21 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R22 2.81522 -0.00002 0.00000 0.00000 0.00000 2.81522 R23 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R24 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R25 2.08293 -0.00001 0.00000 -0.00001 -0.00001 2.08292 A1 1.88346 -0.00002 0.00000 0.00001 0.00001 1.88346 A2 2.19905 0.00000 0.00000 -0.00024 -0.00024 2.19881 A3 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A4 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A5 2.10155 0.00000 0.00000 -0.00003 -0.00003 2.10152 A6 1.56364 0.00000 0.00000 0.00070 0.00070 1.56435 A7 1.73821 -0.00002 0.00000 -0.00018 -0.00018 1.73803 A8 2.19905 0.00000 0.00000 -0.00024 -0.00024 2.19881 A9 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A10 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A11 2.10155 0.00000 0.00000 -0.00004 -0.00004 2.10152 A12 1.56364 0.00001 0.00000 0.00071 0.00071 1.56435 A13 1.73820 -0.00002 0.00000 -0.00017 -0.00017 1.73803 A14 1.90329 0.00000 0.00000 0.00003 0.00003 1.90332 A15 2.02622 0.00000 0.00000 -0.00004 -0.00004 2.02619 A16 2.35367 0.00000 0.00000 0.00001 0.00001 2.35368 A17 1.90329 0.00000 0.00000 0.00003 0.00003 1.90332 A18 2.02622 0.00000 0.00000 -0.00004 -0.00004 2.02619 A19 2.35367 0.00000 0.00000 0.00001 0.00001 2.35368 A20 2.06161 0.00000 0.00000 -0.00010 -0.00010 2.06151 A21 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A22 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A23 2.06161 0.00000 0.00000 -0.00010 -0.00010 2.06151 A24 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A25 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A26 1.61824 0.00000 0.00000 0.00029 0.00029 1.61853 A27 1.74153 0.00000 0.00000 0.00038 0.00038 1.74190 A28 1.70286 -0.00001 0.00000 -0.00030 -0.00030 1.70256 A29 2.08924 0.00000 0.00000 -0.00019 -0.00019 2.08905 A30 2.10284 0.00000 0.00000 -0.00001 -0.00001 2.10283 A31 2.02204 0.00000 0.00000 0.00005 0.00005 2.02210 A32 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A33 1.87299 0.00000 0.00000 0.00002 0.00002 1.87301 A34 1.92411 0.00000 0.00000 0.00004 0.00004 1.92414 A35 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A36 1.92025 0.00000 0.00000 0.00004 0.00004 1.92029 A37 1.85504 0.00000 0.00000 0.00000 0.00000 1.85505 A38 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A39 1.92025 0.00000 0.00000 0.00004 0.00004 1.92029 A40 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A41 1.92411 0.00000 0.00000 0.00004 0.00004 1.92414 A42 1.87299 0.00000 0.00000 0.00002 0.00002 1.87301 A43 1.85504 0.00000 0.00000 0.00000 0.00000 1.85505 A44 1.61826 0.00000 0.00000 0.00027 0.00027 1.61853 A45 1.74153 0.00000 0.00000 0.00037 0.00037 1.74190 A46 1.70286 -0.00001 0.00000 -0.00030 -0.00030 1.70256 A47 2.08924 0.00000 0.00000 -0.00019 -0.00019 2.08905 A48 2.10284 0.00000 0.00000 -0.00001 -0.00001 2.10283 A49 2.02204 0.00000 0.00000 0.00005 0.00005 2.02210 D1 -0.01607 0.00000 0.00000 -0.00002 -0.00002 -0.01609 D2 3.12334 0.00000 0.00000 0.00002 0.00002 3.12336 D3 0.01606 0.00000 0.00000 0.00003 0.00003 0.01609 D4 -3.12334 0.00000 0.00000 -0.00002 -0.00002 -3.12336 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 2.63856 0.00001 0.00000 -0.00061 -0.00061 2.63795 D7 -1.79151 0.00000 0.00000 -0.00081 -0.00081 -1.79232 D8 -2.63858 -0.00001 0.00000 0.00063 0.00063 -2.63796 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.85311 -0.00002 0.00000 -0.00019 -0.00019 1.85291 D11 1.79148 0.00000 0.00000 0.00084 0.00084 1.79232 D12 -1.85313 0.00002 0.00000 0.00021 0.00021 -1.85291 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -0.00988 0.00000 0.00000 -0.00002 -0.00002 -0.00990 D15 3.12894 0.00000 0.00000 0.00004 0.00004 3.12898 D16 -2.68219 -0.00001 0.00000 0.00063 0.00063 -2.68157 D17 0.45663 -0.00001 0.00000 0.00069 0.00069 0.45731 D18 1.93930 0.00000 0.00000 -0.00009 -0.00009 1.93920 D19 -1.20507 0.00000 0.00000 -0.00003 -0.00003 -1.20510 D20 -1.03615 0.00000 0.00000 -0.00001 -0.00001 -1.03616 D21 1.07168 0.00000 0.00000 -0.00008 -0.00008 1.07159 D22 3.13098 0.00000 0.00000 -0.00002 -0.00002 3.13097 D23 1.19553 0.00000 0.00000 0.00000 0.00000 1.19553 D24 -2.97983 0.00000 0.00000 -0.00007 -0.00007 -2.97989 D25 -0.92052 0.00000 0.00000 0.00000 0.00000 -0.92052 D26 -2.97916 0.00000 0.00000 0.00009 0.00009 -2.97907 D27 -0.87133 0.00000 0.00000 0.00002 0.00002 -0.87131 D28 1.18798 0.00000 0.00000 0.00009 0.00009 1.18807 D29 0.00989 0.00000 0.00000 0.00001 0.00001 0.00990 D30 -3.12893 0.00000 0.00000 -0.00005 -0.00005 -3.12898 D31 2.68221 0.00001 0.00000 -0.00064 -0.00064 2.68157 D32 -0.45661 0.00001 0.00000 -0.00070 -0.00070 -0.45731 D33 -1.93929 0.00000 0.00000 0.00008 0.00008 -1.93920 D34 1.20508 0.00000 0.00000 0.00003 0.00003 1.20510 D35 1.03618 0.00000 0.00000 -0.00001 -0.00001 1.03617 D36 -1.07165 0.00000 0.00000 0.00006 0.00006 -1.07159 D37 -3.13096 0.00000 0.00000 -0.00001 -0.00001 -3.13097 D38 -1.19550 0.00000 0.00000 -0.00003 -0.00003 -1.19553 D39 2.97985 0.00000 0.00000 0.00004 0.00004 2.97989 D40 0.92055 0.00000 0.00000 -0.00002 -0.00002 0.92052 D41 2.97918 0.00000 0.00000 -0.00011 -0.00011 2.97907 D42 0.87135 0.00000 0.00000 -0.00004 -0.00004 0.87131 D43 -1.18796 0.00000 0.00000 -0.00011 -0.00011 -1.18806 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.97335 0.00001 0.00000 0.00028 0.00028 -2.97307 D46 2.97335 -0.00001 0.00000 -0.00028 -0.00028 2.97307 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.19658 0.00000 0.00000 -0.00014 -0.00014 1.19643 D49 -0.59903 0.00000 0.00000 -0.00071 -0.00071 -0.59974 D50 2.94930 -0.00001 0.00000 -0.00032 -0.00032 2.94898 D51 -1.77611 0.00001 0.00000 0.00013 0.00013 -1.77598 D52 2.71147 0.00001 0.00000 -0.00044 -0.00044 2.71103 D53 -0.02338 0.00000 0.00000 -0.00005 -0.00005 -0.02343 D54 -1.19658 0.00000 0.00000 0.00014 0.00014 -1.19643 D55 0.59902 0.00000 0.00000 0.00072 0.00072 0.59974 D56 -2.94930 0.00001 0.00000 0.00032 0.00032 -2.94898 D57 1.77611 -0.00001 0.00000 -0.00013 -0.00013 1.77598 D58 -2.71148 -0.00001 0.00000 0.00044 0.00044 -2.71103 D59 0.02339 0.00000 0.00000 0.00005 0.00005 0.02343 D60 1.15196 0.00000 0.00000 -0.00018 -0.00018 1.15178 D61 -3.02457 0.00000 0.00000 -0.00022 -0.00022 -3.02479 D62 -1.01144 0.00000 0.00000 -0.00019 -0.00019 -1.01163 D63 -0.57322 0.00000 0.00000 -0.00069 -0.00069 -0.57391 D64 1.53343 0.00000 0.00000 -0.00073 -0.00073 1.53270 D65 -2.73662 0.00000 0.00000 -0.00070 -0.00070 -2.73732 D66 2.95692 -0.00001 0.00000 -0.00030 -0.00030 2.95662 D67 -1.21961 -0.00001 0.00000 -0.00034 -0.00034 -1.21996 D68 0.79352 -0.00001 0.00000 -0.00031 -0.00031 0.79321 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 -2.16550 0.00000 0.00000 0.00000 0.00000 -2.16551 D71 2.08843 0.00000 0.00000 -0.00003 -0.00003 2.08840 D72 -2.08845 0.00000 0.00000 0.00004 0.00004 -2.08840 D73 2.02925 0.00000 0.00000 0.00003 0.00003 2.02928 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 2.16549 0.00000 0.00000 0.00002 0.00002 2.16551 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -2.02926 0.00000 0.00000 -0.00002 -0.00002 -2.02928 D78 -1.15196 0.00000 0.00000 0.00018 0.00018 -1.15178 D79 0.57323 0.00000 0.00000 0.00068 0.00068 0.57391 D80 -2.95692 0.00001 0.00000 0.00030 0.00030 -2.95662 D81 1.01144 0.00000 0.00000 0.00019 0.00019 1.01163 D82 2.73663 0.00000 0.00000 0.00069 0.00069 2.73732 D83 -0.79352 0.00001 0.00000 0.00031 0.00031 -0.79321 D84 3.02458 0.00000 0.00000 0.00022 0.00022 3.02479 D85 -1.53342 0.00000 0.00000 0.00072 0.00072 -1.53270 D86 1.21962 0.00001 0.00000 0.00034 0.00034 1.21996 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy= 1.585324D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.41 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4882 -DE/DX = 0.0 ! ! R6 R(2,15) 2.171 -DE/DX = 0.0001 ! ! R7 R(3,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,12) 2.171 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.2205 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3968 -DE/DX = 0.0001 ! ! R13 R(10,15) 1.3943 -DE/DX = -0.0001 ! ! R14 R(10,23) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3943 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.0995 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4897 -DE/DX = 0.0 ! ! R18 R(12,16) 1.1022 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5221 -DE/DX = 0.0 ! ! R20 R(13,18) 1.1262 -DE/DX = 0.0 ! ! R21 R(13,19) 1.124 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4897 -DE/DX = 0.0 ! ! R23 R(14,20) 1.124 -DE/DX = 0.0 ! ! R24 R(14,21) 1.1262 -DE/DX = 0.0 ! ! R25 R(15,22) 1.1022 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.9142 -DE/DX = 0.0 ! ! A2 A(3,2,4) 125.9965 -DE/DX = 0.0 ! ! A3 A(3,2,8) 106.9882 -DE/DX = 0.0 ! ! A4 A(3,2,15) 107.4378 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.4099 -DE/DX = 0.0 ! ! A6 A(4,2,15) 89.5901 -DE/DX = 0.0 ! ! A7 A(8,2,15) 99.5921 -DE/DX = 0.0 ! ! A8 A(2,3,5) 125.9965 -DE/DX = 0.0 ! ! A9 A(2,3,6) 106.9883 -DE/DX = 0.0 ! ! A10 A(2,3,12) 107.438 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.4101 -DE/DX = 0.0 ! ! A12 A(5,3,12) 89.59 -DE/DX = 0.0 ! ! A13 A(6,3,12) 99.5915 -DE/DX = 0.0 ! ! A14 A(1,6,3) 109.0504 -DE/DX = 0.0 ! ! A15 A(1,6,7) 116.0939 -DE/DX = 0.0 ! ! A16 A(3,6,7) 134.8556 -DE/DX = 0.0 ! ! A17 A(1,8,2) 109.0504 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.0939 -DE/DX = 0.0 ! ! A19 A(2,8,9) 134.8555 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.1216 -DE/DX = 0.0 ! ! A21 A(11,10,23) 120.3895 -DE/DX = 0.0 ! ! A22 A(15,10,23) 120.7699 -DE/DX = 0.0 ! ! A23 A(10,11,12) 118.1216 -DE/DX = 0.0 ! ! A24 A(10,11,17) 120.3895 -DE/DX = 0.0 ! ! A25 A(12,11,17) 120.7699 -DE/DX = 0.0 ! ! A26 A(3,12,11) 92.7186 -DE/DX = 0.0 ! ! A27 A(3,12,13) 99.7821 -DE/DX = 0.0 ! ! A28 A(3,12,16) 97.5666 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.7045 -DE/DX = 0.0 ! ! A30 A(11,12,16) 120.4837 -DE/DX = 0.0 ! ! A31 A(13,12,16) 115.8545 -DE/DX = 0.0 ! ! A32 A(12,13,14) 113.5225 -DE/DX = 0.0 ! ! A33 A(12,13,18) 107.3147 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.2431 -DE/DX = 0.0 ! ! A35 A(14,13,18) 109.1566 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.0224 -DE/DX = 0.0 ! ! A37 A(18,13,19) 106.2862 -DE/DX = 0.0 ! ! A38 A(13,14,15) 113.5225 -DE/DX = 0.0 ! ! A39 A(13,14,20) 110.0224 -DE/DX = 0.0 ! ! A40 A(13,14,21) 109.1566 -DE/DX = 0.0 ! ! A41 A(15,14,20) 110.2432 -DE/DX = 0.0 ! ! A42 A(15,14,21) 107.3147 -DE/DX = 0.0 ! ! A43 A(20,14,21) 106.2862 -DE/DX = 0.0 ! ! A44 A(2,15,10) 92.7192 -DE/DX = 0.0 ! ! A45 A(2,15,14) 99.7822 -DE/DX = 0.0 ! ! A46 A(2,15,22) 97.5665 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.7044 -DE/DX = 0.0 ! ! A48 A(10,15,22) 120.4837 -DE/DX = 0.0 ! ! A49 A(14,15,22) 115.8544 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.9205 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 178.954 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.9204 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -178.9541 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.0009 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 151.1785 -DE/DX = 0.0 ! ! D7 D(4,2,3,12) -102.646 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -151.1796 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) 106.1752 -DE/DX = 0.0 ! ! D11 D(15,2,3,5) 102.6443 -DE/DX = 0.0 ! ! D12 D(15,2,3,6) -106.1763 -DE/DX = 0.0 ! ! D13 D(15,2,3,12) -0.0008 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -0.5661 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 179.2749 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -153.6783 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 26.1627 -DE/DX = 0.0 ! ! D18 D(15,2,8,1) 111.1135 -DE/DX = 0.0 ! ! D19 D(15,2,8,9) -69.0455 -DE/DX = 0.0 ! ! D20 D(3,2,15,10) -59.3672 -DE/DX = 0.0 ! ! D21 D(3,2,15,14) 61.4027 -DE/DX = 0.0 ! ! D22 D(3,2,15,22) 179.3921 -DE/DX = 0.0 ! ! D23 D(4,2,15,10) 68.4987 -DE/DX = 0.0 ! ! D24 D(4,2,15,14) -170.7314 -DE/DX = 0.0 ! ! D25 D(4,2,15,22) -52.742 -DE/DX = 0.0 ! ! D26 D(8,2,15,10) -170.6932 -DE/DX = 0.0 ! ! D27 D(8,2,15,14) -49.9233 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) 68.0661 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 0.5665 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -179.2746 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 153.6792 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -26.1619 -DE/DX = 0.0 ! ! D33 D(12,3,6,1) -111.113 -DE/DX = 0.0 ! ! D34 D(12,3,6,7) 69.0459 -DE/DX = 0.0 ! ! D35 D(2,3,12,11) 59.3686 -DE/DX = 0.0 ! ! D36 D(2,3,12,13) -61.4013 -DE/DX = 0.0 ! ! D37 D(2,3,12,16) -179.3907 -DE/DX = 0.0 ! ! D38 D(5,3,12,11) -68.4973 -DE/DX = 0.0 ! ! D39 D(5,3,12,13) 170.7328 -DE/DX = 0.0 ! ! D40 D(5,3,12,16) 52.7434 -DE/DX = 0.0 ! ! D41 D(6,3,12,11) 170.6945 -DE/DX = 0.0 ! ! D42 D(6,3,12,13) 49.9246 -DE/DX = 0.0 ! ! D43 D(6,3,12,16) -68.0648 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0001 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) -170.3604 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) 170.3605 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0001 -DE/DX = 0.0 ! ! D48 D(11,10,15,2) 68.5589 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -34.3219 -DE/DX = 0.0 ! ! D50 D(11,10,15,22) 168.9827 -DE/DX = 0.0 ! ! D51 D(23,10,15,2) -101.7634 -DE/DX = 0.0 ! ! D52 D(23,10,15,14) 155.3559 -DE/DX = 0.0 ! ! D53 D(23,10,15,22) -1.3396 -DE/DX = 0.0 ! ! D54 D(10,11,12,3) -68.5587 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 34.3216 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) -168.9823 -DE/DX = 0.0 ! ! D57 D(17,11,12,3) 101.7635 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -155.3562 -DE/DX = 0.0 ! ! D59 D(17,11,12,16) 1.3399 -DE/DX = 0.0 ! ! D60 D(3,12,13,14) 66.0024 -DE/DX = 0.0 ! ! D61 D(3,12,13,18) -173.2954 -DE/DX = 0.0 ! ! D62 D(3,12,13,19) -57.9514 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -32.843 -DE/DX = 0.0 ! ! D64 D(11,12,13,18) 87.8592 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) -156.7968 -DE/DX = 0.0 ! ! D66 D(16,12,13,14) 169.4191 -DE/DX = 0.0 ! ! D67 D(16,12,13,18) -69.8787 -DE/DX = 0.0 ! ! D68 D(16,12,13,19) 45.4653 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) -0.0005 -DE/DX = 0.0 ! ! D70 D(12,13,14,20) -124.0742 -DE/DX = 0.0 ! ! D71 D(12,13,14,21) 119.6581 -DE/DX = 0.0 ! ! D72 D(18,13,14,15) -119.6591 -DE/DX = 0.0 ! ! D73 D(18,13,14,20) 116.2672 -DE/DX = 0.0 ! ! D74 D(18,13,14,21) -0.0005 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 124.0732 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) -0.0005 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) -116.2682 -DE/DX = 0.0 ! ! D78 D(13,14,15,2) -66.0024 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 32.8438 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) -169.419 -DE/DX = 0.0 ! ! D81 D(20,14,15,2) 57.9514 -DE/DX = 0.0 ! ! D82 D(20,14,15,10) 156.7976 -DE/DX = 0.0 ! ! D83 D(20,14,15,22) -45.4652 -DE/DX = 0.0 ! ! D84 D(21,14,15,2) 173.2954 -DE/DX = 0.0 ! ! D85 D(21,14,15,10) -87.8584 -DE/DX = 0.0 ! ! 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 17:58:52 2010.