Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\47.chk Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g geom=connectivity opt=noeigen ------------------------------------------------ 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.33649 -0.7023 -0.6988 H 2.88739 -1.242 -1.4641 C 2.3365 0.7023 -0.6988 H 2.8874 1.242 -1.4641 C 1.40589 -1.3712 0.1018 H 1.27379 -2.4447 -0.0054 C 1.4059 1.3712 0.1018 H 1.2738 2.4447 -0.0054 C 1.02549 -0.7814 1.4493 H 0.06829 -1.182 1.7948 H 1.77239 -1.1403 2.1709 C 1.0255 0.7814 1.4493 H 0.0684 1.182 1.7948 H 1.7724 1.1403 2.1709 C -0.41421 -0.7036 -1.1175 C -0.4142 0.7036 -1.1175 O -2.05451 0. 0.4084 C -1.4798 1.1625 -0.2051 C -1.47981 -1.1625 -0.2051 O -1.8643 2.2879 0.0789 O -1.86431 -2.2879 0.0789 H -0.1127 1.3336 -1.939 H -0.11271 -1.3336 -1.9391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 estimate D2E/DX2 ! ! R2 R(1,3) 1.4046 estimate D2E/DX2 ! ! R3 R(1,5) 1.398 estimate D2E/DX2 ! ! R4 R(3,4) 1.0865 estimate D2E/DX2 ! ! R5 R(3,7) 1.398 estimate D2E/DX2 ! ! R6 R(5,6) 1.0869 estimate D2E/DX2 ! ! R7 R(5,9) 1.5193 estimate D2E/DX2 ! ! R8 R(5,15) 2.2902 estimate D2E/DX2 ! ! R9 R(7,8) 1.0869 estimate D2E/DX2 ! ! R10 R(7,12) 1.5193 estimate D2E/DX2 ! ! R11 R(7,16) 2.2902 estimate D2E/DX2 ! ! R12 R(9,10) 1.0937 estimate D2E/DX2 ! ! R13 R(9,11) 1.0988 estimate D2E/DX2 ! ! R14 R(9,12) 1.5628 estimate D2E/DX2 ! ! R15 R(12,13) 1.0936 estimate D2E/DX2 ! ! R16 R(12,14) 1.0988 estimate D2E/DX2 ! ! R17 R(15,16) 1.4072 estimate D2E/DX2 ! ! R18 R(15,19) 1.476 estimate D2E/DX2 ! ! R19 R(15,23) 1.0783 estimate D2E/DX2 ! ! R20 R(16,18) 1.476 estimate D2E/DX2 ! ! R21 R(16,22) 1.0783 estimate D2E/DX2 ! ! R22 R(17,18) 1.4346 estimate D2E/DX2 ! ! R23 R(17,19) 1.4346 estimate D2E/DX2 ! ! R24 R(18,20) 1.2227 estimate D2E/DX2 ! ! R25 R(19,21) 1.2227 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7845 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.214 estimate D2E/DX2 ! ! A3 A(3,1,5) 118.5855 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7845 estimate D2E/DX2 ! ! A5 A(1,3,7) 118.5855 estimate D2E/DX2 ! ! A6 A(4,3,7) 120.214 estimate D2E/DX2 ! ! A7 A(1,5,6) 119.8013 estimate D2E/DX2 ! ! A8 A(1,5,9) 119.2641 estimate D2E/DX2 ! ! A9 A(1,5,15) 94.8564 estimate D2E/DX2 ! ! A10 A(6,5,9) 116.1333 estimate D2E/DX2 ! ! A11 A(6,5,15) 97.9788 estimate D2E/DX2 ! ! A12 A(9,5,15) 99.2095 estimate D2E/DX2 ! ! A13 A(3,7,8) 119.8013 estimate D2E/DX2 ! ! A14 A(3,7,12) 119.2641 estimate D2E/DX2 ! ! A15 A(3,7,16) 94.8564 estimate D2E/DX2 ! ! A16 A(8,7,12) 116.1333 estimate D2E/DX2 ! ! A17 A(8,7,16) 97.9788 estimate D2E/DX2 ! ! A18 A(12,7,16) 99.2095 estimate D2E/DX2 ! ! A19 A(5,9,10) 110.9239 estimate D2E/DX2 ! ! A20 A(5,9,11) 106.5863 estimate D2E/DX2 ! ! A21 A(5,9,12) 112.8426 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.5346 estimate D2E/DX2 ! ! A23 A(10,9,12) 111.4873 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0642 estimate D2E/DX2 ! ! A25 A(7,12,9) 112.8426 estimate D2E/DX2 ! ! A26 A(7,12,13) 110.9242 estimate D2E/DX2 ! ! A27 A(7,12,14) 106.5863 estimate D2E/DX2 ! ! A28 A(9,12,13) 111.4891 estimate D2E/DX2 ! ! A29 A(9,12,14) 109.0642 estimate D2E/DX2 ! ! A30 A(13,12,14) 105.5322 estimate D2E/DX2 ! ! A31 A(5,15,16) 106.9477 estimate D2E/DX2 ! ! A32 A(5,15,19) 98.86 estimate D2E/DX2 ! ! A33 A(5,15,23) 90.7524 estimate D2E/DX2 ! ! A34 A(16,15,19) 108.114 estimate D2E/DX2 ! ! A35 A(16,15,23) 125.7485 estimate D2E/DX2 ! ! A36 A(19,15,23) 119.419 estimate D2E/DX2 ! ! A37 A(7,16,15) 106.9477 estimate D2E/DX2 ! ! A38 A(7,16,18) 98.86 estimate D2E/DX2 ! ! A39 A(7,16,22) 90.7496 estimate D2E/DX2 ! ! A40 A(15,16,18) 108.114 estimate D2E/DX2 ! ! A41 A(15,16,22) 125.7514 estimate D2E/DX2 ! ! A42 A(18,16,22) 119.4175 estimate D2E/DX2 ! ! A43 A(18,17,19) 108.2568 estimate D2E/DX2 ! ! A44 A(16,18,17) 107.5554 estimate D2E/DX2 ! ! A45 A(16,18,20) 131.0543 estimate D2E/DX2 ! ! A46 A(17,18,20) 121.3682 estimate D2E/DX2 ! ! A47 A(15,19,17) 107.5554 estimate D2E/DX2 ! ! A48 A(15,19,21) 131.0543 estimate D2E/DX2 ! ! A49 A(17,19,21) 121.3682 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 166.4537 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -166.4537 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 3.3816 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 157.9072 estimate D2E/DX2 ! ! D7 D(2,1,5,15) -98.6939 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 169.7754 estimate D2E/DX2 ! ! D9 D(3,1,5,9) -35.6989 estimate D2E/DX2 ! ! D10 D(3,1,5,15) 67.7 estimate D2E/DX2 ! ! D11 D(1,3,7,8) -169.7754 estimate D2E/DX2 ! ! D12 D(1,3,7,12) 35.6989 estimate D2E/DX2 ! ! D13 D(1,3,7,16) -67.7 estimate D2E/DX2 ! ! D14 D(4,3,7,8) -3.3816 estimate D2E/DX2 ! ! D15 D(4,3,7,12) -157.9072 estimate D2E/DX2 ! ! D16 D(4,3,7,16) 98.6939 estimate D2E/DX2 ! ! D17 D(1,5,9,10) 159.6946 estimate D2E/DX2 ! ! D18 D(1,5,9,11) -85.9083 estimate D2E/DX2 ! ! D19 D(1,5,9,12) 33.7797 estimate D2E/DX2 ! ! D20 D(6,5,9,10) -44.8705 estimate D2E/DX2 ! ! D21 D(6,5,9,11) 69.5266 estimate D2E/DX2 ! ! D22 D(6,5,9,12) -170.7854 estimate D2E/DX2 ! ! D23 D(15,5,9,10) 58.7906 estimate D2E/DX2 ! ! D24 D(15,5,9,11) 173.1877 estimate D2E/DX2 ! ! D25 D(15,5,9,12) -67.1243 estimate D2E/DX2 ! ! D26 D(1,5,15,16) -58.1373 estimate D2E/DX2 ! ! D27 D(1,5,15,19) -170.2513 estimate D2E/DX2 ! ! D28 D(1,5,15,23) 69.8006 estimate D2E/DX2 ! ! D29 D(6,5,15,16) -179.1728 estimate D2E/DX2 ! ! D30 D(6,5,15,19) 68.7132 estimate D2E/DX2 ! ! D31 D(6,5,15,23) -51.2348 estimate D2E/DX2 ! ! D32 D(9,5,15,16) 62.5785 estimate D2E/DX2 ! ! D33 D(9,5,15,19) -49.5355 estimate D2E/DX2 ! ! D34 D(9,5,15,23) -169.4836 estimate D2E/DX2 ! ! D35 D(3,7,12,9) -33.7797 estimate D2E/DX2 ! ! D36 D(3,7,12,13) -159.6973 estimate D2E/DX2 ! ! D37 D(3,7,12,14) 85.9083 estimate D2E/DX2 ! ! D38 D(8,7,12,9) 170.7854 estimate D2E/DX2 ! ! D39 D(8,7,12,13) 44.8678 estimate D2E/DX2 ! ! D40 D(8,7,12,14) -69.5266 estimate D2E/DX2 ! ! D41 D(16,7,12,9) 67.1243 estimate D2E/DX2 ! ! D42 D(16,7,12,13) -58.7933 estimate D2E/DX2 ! ! D43 D(16,7,12,14) -173.1877 estimate D2E/DX2 ! ! D44 D(3,7,16,15) 58.1373 estimate D2E/DX2 ! ! D45 D(3,7,16,18) 170.2513 estimate D2E/DX2 ! ! D46 D(3,7,16,22) -69.8026 estimate D2E/DX2 ! ! D47 D(8,7,16,15) 179.1728 estimate D2E/DX2 ! ! D48 D(8,7,16,18) -68.7132 estimate D2E/DX2 ! ! D49 D(8,7,16,22) 51.2328 estimate D2E/DX2 ! ! D50 D(12,7,16,15) -62.5785 estimate D2E/DX2 ! ! D51 D(12,7,16,18) 49.5355 estimate D2E/DX2 ! ! D52 D(12,7,16,22) 169.4815 estimate D2E/DX2 ! ! D53 D(5,9,12,7) 0.0 estimate D2E/DX2 ! ! D54 D(5,9,12,13) 125.6133 estimate D2E/DX2 ! ! D55 D(5,9,12,14) -118.2486 estimate D2E/DX2 ! ! D56 D(10,9,12,7) -125.6114 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0019 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 116.14 estimate D2E/DX2 ! ! D59 D(11,9,12,7) 118.2486 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -116.1381 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D62 D(5,15,16,7) 0.0 estimate D2E/DX2 ! ! D63 D(5,15,16,18) -105.6104 estimate D2E/DX2 ! ! D64 D(5,15,16,22) 103.6647 estimate D2E/DX2 ! ! D65 D(19,15,16,7) 105.6104 estimate D2E/DX2 ! ! D66 D(19,15,16,18) 0.0 estimate D2E/DX2 ! ! D67 D(19,15,16,22) -150.7249 estimate D2E/DX2 ! ! D68 D(23,15,16,7) -103.667 estimate D2E/DX2 ! ! D69 D(23,15,16,18) 150.7226 estimate D2E/DX2 ! ! D70 D(23,15,16,22) -0.0023 estimate D2E/DX2 ! ! D71 D(5,15,19,17) 107.3193 estimate D2E/DX2 ! ! D72 D(5,15,19,21) -70.9491 estimate D2E/DX2 ! ! D73 D(16,15,19,17) -3.8666 estimate D2E/DX2 ! ! D74 D(16,15,19,21) 177.865 estimate D2E/DX2 ! ! D75 D(23,15,19,17) -156.7595 estimate D2E/DX2 ! ! D76 D(23,15,19,21) 24.972 estimate D2E/DX2 ! ! D77 D(7,16,18,17) -107.3193 estimate D2E/DX2 ! ! D78 D(7,16,18,20) 70.9491 estimate D2E/DX2 ! ! D79 D(15,16,18,17) 3.8666 estimate D2E/DX2 ! ! D80 D(15,16,18,20) -177.865 estimate D2E/DX2 ! ! D81 D(22,16,18,17) 156.7631 estimate D2E/DX2 ! ! D82 D(22,16,18,20) -24.9685 estimate D2E/DX2 ! ! D83 D(19,17,18,16) -6.2793 estimate D2E/DX2 ! ! D84 D(19,17,18,20) 175.2499 estimate D2E/DX2 ! ! D85 D(18,17,19,15) 6.2793 estimate D2E/DX2 ! ! D86 D(18,17,19,21) -175.2499 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336494 -0.702304 -0.698803 2 1 0 2.887393 -1.242004 -1.464103 3 6 0 2.336496 0.702297 -0.698803 4 1 0 2.887397 1.241996 -1.464103 5 6 0 1.405893 -1.371202 0.101797 6 1 0 1.273791 -2.444702 -0.005403 7 6 0 1.405897 1.371198 0.101797 8 1 0 1.273798 2.444698 -0.005403 9 6 0 1.025494 -0.781402 1.449297 10 1 0 0.068293 -1.182000 1.794797 11 1 0 1.772393 -1.140303 2.170897 12 6 0 1.025496 0.781399 1.449297 13 1 0 0.068396 1.182000 1.794797 14 1 0 1.772397 1.140297 2.170897 15 6 0 -0.414206 -0.703599 -1.117503 16 6 0 -0.414204 0.703601 -1.117503 17 8 0 -2.054505 0.000003 0.408397 18 6 0 -1.479804 1.162502 -0.205103 19 6 0 -1.479807 -1.162498 -0.205103 20 8 0 -1.864302 2.287903 0.078897 21 8 0 -1.864309 -2.287897 0.078897 22 1 0 -0.112703 1.333600 -1.939003 23 1 0 -0.112707 -1.333600 -1.939103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086486 0.000000 3 C 1.404600 2.160898 0.000000 4 H 2.160898 2.484000 1.086486 0.000000 5 C 1.398000 2.159532 2.409643 3.387580 0.000000 6 H 2.155480 2.485558 3.393191 4.280569 1.086897 7 C 2.409643 3.387580 1.398000 2.159532 2.742400 8 H 3.393191 4.280569 2.155480 2.485558 3.819691 9 C 2.517799 3.488083 2.921373 4.006086 1.519317 10 H 3.404833 4.309450 3.861782 4.944040 2.165922 11 H 2.957234 3.803524 3.456669 4.486848 2.113957 12 C 2.921373 4.006086 2.517799 3.488083 2.567907 13 H 3.861723 4.943983 3.404766 4.309384 3.342751 14 H 3.456669 4.486848 2.957234 3.803524 3.274619 15 C 2.782384 3.363119 3.117405 3.847864 2.290229 16 C 3.117405 3.847864 2.782384 3.363119 3.017325 17 O 4.582576 5.428738 4.582576 5.428738 3.734778 18 C 4.276139 5.141901 3.875522 4.545750 3.852414 19 C 3.875522 4.545750 4.276139 5.141901 2.909469 20 O 5.214675 6.117165 4.556936 5.104254 4.907520 21 O 4.556936 5.104254 5.214675 6.117165 3.396332 22 H 3.417831 3.982442 2.816952 3.038836 3.713079 23 H 2.816996 3.038851 3.417867 3.982454 2.544176 6 7 8 9 10 6 H 0.000000 7 C 3.819691 0.000000 8 H 4.889400 1.086897 0.000000 9 C 2.223595 2.567907 3.547609 0.000000 10 H 2.507661 3.342791 4.224560 1.093656 0.000000 11 H 2.585797 3.274619 4.223400 1.098806 1.745608 12 C 3.547609 1.519317 2.223595 1.562800 2.211457 13 H 4.224531 2.165861 2.507613 2.211414 2.364000 14 H 4.223400 2.113957 2.585797 2.184376 2.904907 15 C 2.667872 3.017325 3.741377 2.944020 2.990513 16 C 3.741377 2.290229 2.667872 3.296426 3.502826 17 O 4.150346 3.734778 4.150346 3.343720 2.797411 18 C 4.542476 2.909469 3.044049 3.576635 3.448608 19 C 3.044049 3.852414 4.542476 3.026352 2.529149 20 O 5.679110 3.396332 3.143146 4.432781 4.326600 21 O 3.143146 4.907520 5.679110 3.535320 2.811098 22 H 4.465058 2.544096 2.625973 4.153228 4.505804 23 H 2.626047 3.713134 4.465102 3.616861 3.741357 11 12 13 14 15 11 H 0.000000 12 C 2.184376 0.000000 13 H 2.904849 1.093568 0.000000 14 H 2.280600 1.098806 1.745510 0.000000 15 C 3.973097 3.296426 3.502839 4.358298 0.000000 16 C 4.358298 2.944020 2.990529 3.973097 1.407200 17 O 4.364843 3.343720 2.797487 4.364843 2.348193 18 C 4.639512 3.026352 2.529210 4.027738 2.334589 19 C 4.027738 3.576635 3.448653 4.639512 1.475997 20 O 5.417990 3.535320 2.811167 4.349602 3.533162 21 O 4.349602 4.432781 4.326644 5.417990 2.458489 22 H 5.154131 3.616767 3.741262 4.525732 2.217194 23 H 4.525823 4.153310 4.505891 5.154211 1.078345 16 17 18 19 20 16 C 0.000000 17 O 2.348193 0.000000 18 C 1.475997 1.434597 0.000000 19 C 2.334589 1.434597 2.325000 0.000000 20 O 2.458489 2.319317 1.222711 3.483354 0.000000 21 O 3.533162 2.319317 3.483354 1.222711 4.575800 22 H 1.078269 3.325562 2.214644 3.332550 2.837378 23 H 2.217231 3.325633 3.332602 2.214722 4.500632 21 22 23 21 O 0.000000 22 H 4.500588 0.000000 23 H 2.837449 2.667200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336494 -0.702304 -0.698803 2 1 0 2.887393 -1.242004 -1.464103 3 6 0 2.336496 0.702297 -0.698803 4 1 0 2.887397 1.241996 -1.464103 5 6 0 1.405893 -1.371202 0.101797 6 1 0 1.273791 -2.444702 -0.005403 7 6 0 1.405897 1.371198 0.101797 8 1 0 1.273798 2.444698 -0.005403 9 6 0 1.025494 -0.781402 1.449297 10 1 0 0.068293 -1.182000 1.794797 11 1 0 1.772393 -1.140303 2.170897 12 6 0 1.025496 0.781399 1.449297 13 1 0 0.068396 1.182000 1.794797 14 1 0 1.772397 1.140297 2.170897 15 6 0 -0.414206 -0.703599 -1.117503 16 6 0 -0.414204 0.703601 -1.117503 17 8 0 -2.054505 0.000003 0.408397 18 6 0 -1.479804 1.162502 -0.205103 19 6 0 -1.479807 -1.162498 -0.205103 20 8 0 -1.864302 2.287903 0.078897 21 8 0 -1.864309 -2.287897 0.078897 22 1 0 -0.112703 1.333600 -1.939003 23 1 0 -0.112707 -1.333600 -1.939103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707484 0.8582306 0.6543748 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6765688145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.490981468 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0057 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20423 -19.16340 -19.16336 -10.33961 -10.33954 Alpha occ. eigenvalues -- -10.23487 -10.23479 -10.23218 -10.23177 -10.21412 Alpha occ. eigenvalues -- -10.21370 -10.20874 -10.20866 -1.12997 -1.08102 Alpha occ. eigenvalues -- -1.03804 -0.87865 -0.82770 -0.77623 -0.77533 Alpha occ. eigenvalues -- -0.69943 -0.64578 -0.62926 -0.61783 -0.57808 Alpha occ. eigenvalues -- -0.54162 -0.51076 -0.50939 -0.49549 -0.46428 Alpha occ. eigenvalues -- -0.45792 -0.44939 -0.44381 -0.44362 -0.43400 Alpha occ. eigenvalues -- -0.42465 -0.41561 -0.38926 -0.37580 -0.37433 Alpha occ. eigenvalues -- -0.36052 -0.34926 -0.31859 -0.30469 -0.27987 Alpha occ. eigenvalues -- -0.26883 -0.24742 Alpha virt. eigenvalues -- -0.09163 -0.05756 0.02476 0.02656 0.06703 Alpha virt. eigenvalues -- 0.08652 0.09515 0.10986 0.11370 0.11663 Alpha virt. eigenvalues -- 0.14183 0.14640 0.16174 0.16467 0.16811 Alpha virt. eigenvalues -- 0.18435 0.20734 0.20829 0.21955 0.22728 Alpha virt. eigenvalues -- 0.26526 0.27526 0.30550 0.32027 0.38126 Alpha virt. eigenvalues -- 0.39188 0.40820 0.44210 0.47897 0.49423 Alpha virt. eigenvalues -- 0.50140 0.53387 0.54327 0.55344 0.56671 Alpha virt. eigenvalues -- 0.58432 0.59484 0.60024 0.61312 0.61983 Alpha virt. eigenvalues -- 0.64043 0.64573 0.65054 0.65821 0.69295 Alpha virt. eigenvalues -- 0.71117 0.71129 0.73847 0.77309 0.79642 Alpha virt. eigenvalues -- 0.80359 0.81814 0.81828 0.83011 0.84414 Alpha virt. eigenvalues -- 0.85637 0.87135 0.87251 0.88380 0.88976 Alpha virt. eigenvalues -- 0.92269 0.93037 0.93080 0.96064 0.97366 Alpha virt. eigenvalues -- 0.98374 1.00637 1.03528 1.04710 1.06496 Alpha virt. eigenvalues -- 1.08224 1.09255 1.10612 1.14626 1.16509 Alpha virt. eigenvalues -- 1.19767 1.24576 1.27077 1.27697 1.32793 Alpha virt. eigenvalues -- 1.35740 1.39804 1.48563 1.55898 1.58165 Alpha virt. eigenvalues -- 1.84779 1.85099 2.00566 2.10884 2.34180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974988 0.369437 0.489158 -0.040740 0.508608 -0.038014 2 H 0.369437 0.574115 -0.040740 -0.005613 -0.042163 -0.005836 3 C 0.489158 -0.040740 4.974986 0.369437 -0.056577 0.006880 4 H -0.040740 -0.005613 0.369437 0.574116 0.004768 -0.000122 5 C 0.508608 -0.042163 -0.056577 0.004768 5.037818 0.364554 6 H -0.038014 -0.005836 0.006880 -0.000122 0.364554 0.566152 7 C -0.056578 0.004768 0.508611 -0.042163 -0.015708 0.000156 8 H 0.006880 -0.000122 -0.038014 -0.005836 0.000156 -0.000007 9 C -0.045692 0.004594 -0.026034 -0.000044 0.348455 -0.043502 10 H 0.004335 -0.000150 0.000551 0.000010 -0.032905 -0.000992 11 H -0.005526 -0.000031 0.001340 -0.000007 -0.045462 -0.001135 12 C -0.026034 -0.000044 -0.045692 0.004595 -0.042391 0.004970 13 H 0.000551 0.000010 0.004335 -0.000150 0.001842 -0.000120 14 H 0.001340 -0.000007 -0.005526 -0.000031 0.002718 -0.000101 15 C -0.007079 0.000785 -0.032083 -0.000105 0.099763 -0.013798 16 C -0.032082 -0.000105 -0.007079 0.000785 -0.018270 0.001466 17 O -0.000029 0.000000 -0.000029 0.000000 -0.001176 0.000063 18 C 0.000936 0.000007 -0.000561 -0.000030 -0.000201 -0.000044 19 C -0.000561 -0.000030 0.000936 0.000007 -0.001630 0.000849 20 O 0.000008 0.000000 0.000097 -0.000002 0.000010 0.000000 21 O 0.000097 -0.000002 0.000008 0.000000 -0.000897 0.002438 22 H -0.000208 0.000009 -0.005154 0.000645 0.000664 -0.000029 23 H -0.005154 0.000645 -0.000208 0.000009 -0.007871 -0.000795 7 8 9 10 11 12 1 C -0.056578 0.006880 -0.045692 0.004335 -0.005526 -0.026034 2 H 0.004768 -0.000122 0.004594 -0.000150 -0.000031 -0.000044 3 C 0.508611 -0.038014 -0.026034 0.000551 0.001340 -0.045692 4 H -0.042163 -0.005836 -0.000044 0.000010 -0.000007 0.004595 5 C -0.015708 0.000156 0.348455 -0.032905 -0.045462 -0.042391 6 H 0.000156 -0.000007 -0.043502 -0.000992 -0.001135 0.004970 7 C 5.037815 0.364552 -0.042390 0.001843 0.002718 0.348461 8 H 0.364552 0.566153 0.004970 -0.000120 -0.000102 -0.043501 9 C -0.042390 0.004970 5.170354 0.362881 0.383017 0.277793 10 H 0.001843 -0.000120 0.362881 0.549435 -0.035736 -0.028251 11 H 0.002718 -0.000102 0.383017 -0.035736 0.579132 -0.036469 12 C 0.348461 -0.043501 0.277793 -0.028251 -0.036469 5.170339 13 H -0.032904 -0.000991 -0.028248 -0.008285 0.003666 0.362887 14 H -0.045461 -0.001134 -0.036468 0.003666 -0.011903 0.383018 15 C -0.018271 0.001466 -0.004300 -0.009036 0.001956 -0.010812 16 C 0.099763 -0.013798 -0.010813 0.001254 0.000061 -0.004300 17 O -0.001176 0.000063 0.001347 -0.000049 0.000039 0.001348 18 C -0.001630 0.000849 0.000894 -0.000147 -0.000042 -0.006859 19 C -0.000201 -0.000044 -0.006859 0.006608 0.000134 0.000894 20 O -0.000897 0.002437 0.000036 -0.000014 -0.000001 -0.003519 21 O 0.000010 0.000000 -0.003519 0.004057 -0.000039 0.000036 22 H -0.007870 -0.000795 0.000110 -0.000020 0.000004 0.000773 23 H 0.000664 -0.000029 0.000773 0.000119 -0.000027 0.000110 13 14 15 16 17 18 1 C 0.000551 0.001340 -0.007079 -0.032082 -0.000029 0.000936 2 H 0.000010 -0.000007 0.000785 -0.000105 0.000000 0.000007 3 C 0.004335 -0.005526 -0.032083 -0.007079 -0.000029 -0.000561 4 H -0.000150 -0.000031 -0.000105 0.000785 0.000000 -0.000030 5 C 0.001842 0.002718 0.099763 -0.018270 -0.001176 -0.000201 6 H -0.000120 -0.000101 -0.013798 0.001466 0.000063 -0.000044 7 C -0.032904 -0.045461 -0.018271 0.099763 -0.001176 -0.001630 8 H -0.000991 -0.001134 0.001466 -0.013798 0.000063 0.000849 9 C -0.028248 -0.036468 -0.004300 -0.010813 0.001347 0.000894 10 H -0.008285 0.003666 -0.009036 0.001254 -0.000049 -0.000147 11 H 0.003666 -0.011903 0.001956 0.000061 0.000039 -0.000042 12 C 0.362887 0.383018 -0.010812 -0.004300 0.001348 -0.006859 13 H 0.549425 -0.035743 0.001254 -0.009036 -0.000049 0.006608 14 H -0.035743 0.579137 0.000061 0.001956 0.000039 0.000134 15 C 0.001254 0.000061 5.641105 0.222144 -0.128098 -0.000315 16 C -0.009036 0.001956 0.222144 5.641076 -0.128092 0.164932 17 O -0.000049 0.000039 -0.128098 -0.128092 8.689149 0.099313 18 C 0.006608 0.000134 -0.000315 0.164932 0.099313 4.750069 19 C -0.000147 -0.000042 0.164919 -0.000314 0.099317 -0.018105 20 O 0.004057 -0.000039 0.003615 -0.086377 -0.074171 0.533041 21 O -0.000014 -0.000001 -0.086377 0.003616 -0.074171 0.000951 22 H 0.000119 -0.000027 -0.026854 0.365083 0.002946 -0.028325 23 H -0.000020 0.000004 0.365077 -0.026854 0.002946 0.003594 19 20 21 22 23 1 C -0.000561 0.000008 0.000097 -0.000208 -0.005154 2 H -0.000030 0.000000 -0.000002 0.000009 0.000645 3 C 0.000936 0.000097 0.000008 -0.005154 -0.000208 4 H 0.000007 -0.000002 0.000000 0.000645 0.000009 5 C -0.001630 0.000010 -0.000897 0.000664 -0.007871 6 H 0.000849 0.000000 0.002438 -0.000029 -0.000795 7 C -0.000201 -0.000897 0.000010 -0.007870 0.000664 8 H -0.000044 0.002437 0.000000 -0.000795 -0.000029 9 C -0.006859 0.000036 -0.003519 0.000110 0.000773 10 H 0.006608 -0.000014 0.004057 -0.000020 0.000119 11 H 0.000134 -0.000001 -0.000039 0.000004 -0.000027 12 C 0.000894 -0.003519 0.000036 0.000773 0.000110 13 H -0.000147 0.004057 -0.000014 0.000119 -0.000020 14 H -0.000042 -0.000039 -0.000001 -0.000027 0.000004 15 C 0.164919 0.003615 -0.086377 -0.026854 0.365077 16 C -0.000314 -0.086377 0.003616 0.365083 -0.026854 17 O 0.099317 -0.074171 -0.074171 0.002946 0.002946 18 C -0.018105 0.533041 0.000951 -0.028325 0.003594 19 C 4.750079 0.000951 0.533038 0.003595 -0.028322 20 O 0.000951 8.012585 -0.000015 0.000258 -0.000031 21 O 0.533038 -0.000015 8.012587 -0.000031 0.000258 22 H 0.003595 0.000258 -0.000031 0.522603 -0.001680 23 H -0.028322 -0.000031 0.000258 -0.001680 0.522603 Mulliken charges: 1 1 C -0.098642 2 H 0.140471 3 C -0.098643 4 H 0.140470 5 C -0.104104 6 H 0.156967 7 C -0.104112 8 H 0.156966 9 C -0.307357 10 H 0.180947 11 H 0.164410 12 C -0.307350 13 H 0.180954 14 H 0.164409 15 C -0.165019 16 C -0.165015 17 O -0.489530 18 C 0.494931 19 C 0.494929 20 O -0.392030 21 O -0.392028 22 H 0.174185 23 H 0.174191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041829 3 C 0.041828 5 C 0.052863 7 C 0.052854 9 C 0.038000 12 C 0.038013 15 C 0.009172 16 C 0.009170 17 O -0.489530 18 C 0.494931 19 C 0.494929 20 O -0.392030 21 O -0.392028 Electronic spatial extent (au): = 1915.9886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0781 Y= 0.0000 Z= -1.9863 Tot= 6.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8596 YY= -83.7664 ZZ= -68.8568 XY= 0.0000 XZ= 2.5700 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0320 YY= -4.9388 ZZ= 9.9708 XY= 0.0000 XZ= 2.5700 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6410 YYY= 0.0004 ZZZ= 1.0190 XYY= 32.0293 XXY= -0.0001 XXZ= -13.1031 XZZ= 1.4736 YZZ= 0.0001 YYZ= -4.9133 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.5772 YYYY= -888.9877 ZZZZ= -411.5551 XXXY= -0.0005 XXXZ= -5.4755 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= -3.8163 ZZZY= 0.0014 XXYY= -387.7165 XXZZ= -256.6914 YYZZ= -192.7493 XXYZ= -0.0004 YYXZ= 0.6072 ZZXY= 0.0000 N-N= 8.096765688145D+02 E-N=-3.047651942903D+03 KE= 6.090160437700D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000951 -0.000073124 -0.000019007 2 1 -0.000018394 0.000016569 0.000018948 3 6 0.000000776 0.000073630 -0.000019130 4 1 -0.000018381 -0.000016612 0.000018877 5 6 0.000028323 0.000055105 -0.000010736 6 1 -0.000005819 -0.000022827 -0.000001158 7 6 0.000030086 -0.000055702 -0.000010018 8 1 -0.000005883 0.000022996 -0.000001250 9 6 -0.000073109 -0.000063211 0.000024988 10 1 0.000060621 0.000029755 -0.000020777 11 1 0.000010824 -0.000003238 -0.000007260 12 6 -0.000023812 0.000047970 0.000010905 13 1 0.000007834 -0.000012855 -0.000006466 14 1 0.000015350 0.000001605 -0.000008459 15 6 0.000002373 -0.000057798 -0.000013372 16 6 -0.000014536 0.000031811 0.000031677 17 8 0.000049144 -0.000000303 -0.000047362 18 6 -0.000061040 0.000090254 0.000065101 19 6 -0.000062388 -0.000092110 0.000063152 20 8 0.000037967 -0.000077176 -0.000029086 21 8 0.000038169 0.000077626 -0.000029012 22 1 0.000008203 0.000015301 -0.000027324 23 1 -0.000007260 0.000012335 0.000016769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092110 RMS 0.000038507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091137 RMS 0.000015223 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00505 0.00940 0.01112 0.01116 0.01183 Eigenvalues --- 0.01908 0.02107 0.02164 0.02375 0.02942 Eigenvalues --- 0.03422 0.03543 0.03563 0.03871 0.03963 Eigenvalues --- 0.04251 0.04771 0.04937 0.05244 0.05810 Eigenvalues --- 0.06028 0.07082 0.07243 0.07432 0.08102 Eigenvalues --- 0.08415 0.08639 0.09053 0.09937 0.10518 Eigenvalues --- 0.11578 0.12707 0.13064 0.14586 0.15588 Eigenvalues --- 0.15648 0.20112 0.22028 0.24596 0.24986 Eigenvalues --- 0.24988 0.28178 0.29911 0.32644 0.32734 Eigenvalues --- 0.33814 0.33814 0.34394 0.34404 0.35174 Eigenvalues --- 0.35174 0.35222 0.35222 0.35490 0.36195 Eigenvalues --- 0.36204 0.38545 0.39515 0.40747 0.42281 Eigenvalues --- 0.45652 0.94192 0.94192 RFO step: Lambda=-8.96031650D-08 EMin= 5.04677929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05316 -0.00003 0.00000 -0.00009 -0.00009 2.05307 R2 2.65431 0.00004 0.00000 0.00008 0.00008 2.65439 R3 2.64184 -0.00002 0.00000 -0.00005 -0.00005 2.64179 R4 2.05316 -0.00003 0.00000 -0.00009 -0.00009 2.05307 R5 2.64184 -0.00002 0.00000 -0.00005 -0.00005 2.64179 R6 2.05394 0.00002 0.00000 0.00007 0.00007 2.05400 R7 2.87109 0.00000 0.00000 -0.00001 -0.00001 2.87109 R8 4.32790 0.00000 0.00000 -0.00006 -0.00006 4.32784 R9 2.05394 0.00002 0.00000 0.00007 0.00007 2.05400 R10 2.87109 0.00000 0.00000 -0.00001 -0.00001 2.87109 R11 4.32790 0.00000 0.00000 -0.00005 -0.00005 4.32785 R12 2.06671 -0.00007 0.00000 -0.00020 -0.00020 2.06651 R13 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R14 2.95326 0.00003 0.00000 0.00010 0.00010 2.95336 R15 2.06654 -0.00001 0.00000 -0.00003 -0.00003 2.06651 R16 2.07644 0.00000 0.00000 0.00001 0.00001 2.07646 R17 2.65922 0.00004 0.00000 0.00011 0.00011 2.65933 R18 2.78923 0.00000 0.00000 0.00001 0.00001 2.78924 R19 2.03778 -0.00002 0.00000 -0.00006 -0.00006 2.03772 R20 2.78923 0.00000 0.00000 0.00001 0.00001 2.78924 R21 2.03763 0.00003 0.00000 0.00009 0.00009 2.03773 R22 2.71100 -0.00001 0.00000 -0.00003 -0.00003 2.71096 R23 2.71100 -0.00001 0.00000 -0.00004 -0.00004 2.71096 R24 2.31059 -0.00009 0.00000 -0.00010 -0.00010 2.31049 R25 2.31059 -0.00009 0.00000 -0.00010 -0.00010 2.31049 A1 2.09063 0.00000 0.00000 0.00001 0.00001 2.09064 A2 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A3 2.06971 0.00000 0.00000 -0.00002 -0.00002 2.06968 A4 2.09063 0.00000 0.00000 0.00001 0.00001 2.09064 A5 2.06971 0.00000 0.00000 -0.00002 -0.00002 2.06968 A6 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A7 2.09093 0.00000 0.00000 -0.00001 -0.00001 2.09092 A8 2.08155 0.00001 0.00000 0.00007 0.00007 2.08162 A9 1.65556 0.00000 0.00000 0.00001 0.00001 1.65557 A10 2.02691 0.00000 0.00000 -0.00005 -0.00005 2.02686 A11 1.71005 0.00000 0.00000 -0.00002 -0.00002 1.71003 A12 1.73153 0.00000 0.00000 -0.00001 -0.00001 1.73153 A13 2.09093 0.00000 0.00000 -0.00001 -0.00001 2.09092 A14 2.08155 0.00001 0.00000 0.00007 0.00007 2.08162 A15 1.65556 0.00000 0.00000 0.00001 0.00001 1.65557 A16 2.02691 0.00000 0.00000 -0.00005 -0.00005 2.02685 A17 1.71005 0.00000 0.00000 -0.00002 -0.00002 1.71003 A18 1.73153 0.00000 0.00000 -0.00001 -0.00001 1.73152 A19 1.93599 0.00001 0.00000 0.00005 0.00005 1.93603 A20 1.86028 -0.00001 0.00000 -0.00007 -0.00007 1.86021 A21 1.96947 0.00000 0.00000 -0.00003 -0.00003 1.96944 A22 1.84193 0.00000 0.00000 0.00005 0.00005 1.84198 A23 1.94582 0.00000 0.00000 -0.00001 -0.00001 1.94581 A24 1.90353 0.00000 0.00000 0.00002 0.00002 1.90355 A25 1.96947 0.00000 0.00000 -0.00003 -0.00003 1.96944 A26 1.93599 0.00001 0.00000 0.00004 0.00004 1.93603 A27 1.86028 -0.00001 0.00000 -0.00008 -0.00008 1.86020 A28 1.94585 0.00000 0.00000 -0.00004 -0.00004 1.94581 A29 1.90353 0.00000 0.00000 0.00002 0.00002 1.90355 A30 1.84188 0.00001 0.00000 0.00011 0.00011 1.84199 A31 1.86659 0.00000 0.00000 -0.00002 -0.00002 1.86657 A32 1.72543 0.00000 0.00000 0.00001 0.00001 1.72544 A33 1.58393 0.00000 0.00000 -0.00001 -0.00001 1.58392 A34 1.88695 0.00000 0.00000 0.00002 0.00002 1.88696 A35 2.19473 0.00000 0.00000 -0.00001 -0.00001 2.19472 A36 2.08425 0.00000 0.00000 0.00000 0.00000 2.08426 A37 1.86659 0.00000 0.00000 -0.00002 -0.00002 1.86657 A38 1.72543 0.00000 0.00000 0.00000 0.00000 1.72544 A39 1.58388 0.00000 0.00000 0.00001 0.00001 1.58389 A40 1.88695 0.00000 0.00000 0.00001 0.00001 1.88696 A41 2.19478 0.00000 0.00000 -0.00004 -0.00004 2.19474 A42 2.08423 0.00000 0.00000 0.00003 0.00003 2.08426 A43 1.88944 0.00004 0.00000 0.00016 0.00016 1.88959 A44 1.87720 -0.00002 0.00000 -0.00008 -0.00008 1.87711 A45 2.28733 -0.00001 0.00000 -0.00003 -0.00003 2.28730 A46 2.11828 0.00003 0.00000 0.00012 0.00012 2.11840 A47 1.87720 -0.00002 0.00000 -0.00009 -0.00009 1.87711 A48 2.28733 -0.00001 0.00000 -0.00003 -0.00003 2.28730 A49 2.11828 0.00003 0.00000 0.00012 0.00012 2.11840 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90517 0.00000 0.00000 0.00002 0.00002 2.90518 D3 -2.90517 0.00000 0.00000 -0.00002 -0.00002 -2.90518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.05902 0.00000 0.00000 -0.00001 -0.00001 0.05901 D6 2.75600 0.00000 0.00000 -0.00001 -0.00001 2.75599 D7 -1.72253 0.00000 0.00000 0.00001 0.00001 -1.72253 D8 2.96314 0.00000 0.00000 0.00000 0.00000 2.96314 D9 -0.62306 0.00000 0.00000 0.00001 0.00001 -0.62306 D10 1.18159 0.00000 0.00000 0.00002 0.00002 1.18161 D11 -2.96314 0.00000 0.00000 0.00000 0.00000 -2.96314 D12 0.62306 0.00000 0.00000 -0.00001 -0.00001 0.62305 D13 -1.18159 0.00000 0.00000 -0.00002 -0.00002 -1.18161 D14 -0.05902 0.00000 0.00000 0.00002 0.00002 -0.05900 D15 -2.75600 0.00000 0.00000 0.00000 0.00000 -2.75600 D16 1.72253 0.00000 0.00000 0.00000 0.00000 1.72253 D17 2.78720 0.00000 0.00000 -0.00001 -0.00001 2.78719 D18 -1.49938 0.00000 0.00000 0.00004 0.00004 -1.49935 D19 0.58957 0.00000 0.00000 0.00000 0.00000 0.58957 D20 -0.78314 0.00000 0.00000 0.00001 0.00001 -0.78313 D21 1.21347 0.00000 0.00000 0.00005 0.00005 1.21352 D22 -2.98077 0.00000 0.00000 0.00001 0.00001 -2.98075 D23 1.02609 0.00000 0.00000 -0.00004 -0.00004 1.02605 D24 3.02270 0.00000 0.00000 0.00000 0.00000 3.02270 D25 -1.17154 0.00000 0.00000 -0.00003 -0.00003 -1.17157 D26 -1.01469 0.00000 0.00000 -0.00003 -0.00003 -1.01472 D27 -2.97145 0.00000 0.00000 -0.00005 -0.00005 -2.97149 D28 1.21825 0.00000 0.00000 -0.00005 -0.00005 1.21820 D29 -3.12715 0.00000 0.00000 -0.00002 -0.00002 -3.12718 D30 1.19927 0.00000 0.00000 -0.00004 -0.00004 1.19923 D31 -0.89422 0.00000 0.00000 -0.00004 -0.00004 -0.89426 D32 1.09220 0.00000 0.00000 0.00004 0.00004 1.09224 D33 -0.86456 0.00000 0.00000 0.00002 0.00002 -0.86453 D34 -2.95805 0.00000 0.00000 0.00002 0.00002 -2.95802 D35 -0.58957 0.00000 0.00000 0.00002 0.00002 -0.58955 D36 -2.78724 0.00000 0.00000 0.00007 0.00007 -2.78718 D37 1.49938 0.00000 0.00000 -0.00004 -0.00004 1.49935 D38 2.98077 0.00000 0.00000 -0.00001 -0.00001 2.98076 D39 0.78309 0.00000 0.00000 0.00004 0.00004 0.78313 D40 -1.21347 0.00000 0.00000 -0.00006 -0.00006 -1.21353 D41 1.17154 0.00000 0.00000 0.00004 0.00004 1.17158 D42 -1.02614 0.00001 0.00000 0.00009 0.00009 -1.02604 D43 -3.02270 0.00000 0.00000 -0.00001 -0.00001 -3.02270 D44 1.01469 0.00000 0.00000 0.00002 0.00002 1.01471 D45 2.97145 0.00000 0.00000 0.00003 0.00003 2.97148 D46 -1.21829 0.00000 0.00000 0.00007 0.00007 -1.21822 D47 3.12715 0.00000 0.00000 0.00001 0.00001 3.12717 D48 -1.19927 0.00000 0.00000 0.00002 0.00002 -1.19925 D49 0.89418 0.00000 0.00000 0.00006 0.00006 0.89424 D50 -1.09220 0.00000 0.00000 -0.00005 -0.00005 -1.09225 D51 0.86456 0.00000 0.00000 -0.00004 -0.00004 0.86452 D52 2.95801 0.00000 0.00000 -0.00001 -0.00001 2.95800 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D54 2.19237 0.00000 0.00000 -0.00002 -0.00002 2.19235 D55 -2.06383 0.00001 0.00000 0.00010 0.00010 -2.06373 D56 -2.19233 0.00000 0.00000 -0.00003 -0.00003 -2.19237 D57 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D58 2.02703 0.00000 0.00000 0.00007 0.00007 2.02710 D59 2.06383 -0.00001 0.00000 -0.00010 -0.00010 2.06372 D60 -2.02699 0.00000 0.00000 -0.00011 -0.00011 -2.02710 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.84325 0.00000 0.00000 0.00000 0.00000 -1.84325 D64 1.80929 0.00000 0.00000 -0.00002 -0.00002 1.80927 D65 1.84325 0.00000 0.00000 0.00001 0.00001 1.84326 D66 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D67 -2.63065 0.00000 0.00000 -0.00001 -0.00001 -2.63066 D68 -1.80933 0.00000 0.00000 0.00003 0.00003 -1.80930 D69 2.63061 0.00000 0.00000 0.00003 0.00003 2.63064 D70 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D71 1.87308 0.00000 0.00000 0.00006 0.00006 1.87314 D72 -1.23830 0.00000 0.00000 -0.00011 -0.00011 -1.23841 D73 -0.06748 0.00000 0.00000 0.00008 0.00008 -0.06741 D74 3.10433 0.00000 0.00000 -0.00010 -0.00010 3.10423 D75 -2.73597 0.00000 0.00000 0.00006 0.00006 -2.73591 D76 0.43584 0.00000 0.00000 -0.00011 -0.00011 0.43573 D77 -1.87308 0.00000 0.00000 -0.00008 -0.00008 -1.87316 D78 1.23830 0.00000 0.00000 0.00012 0.00012 1.23842 D79 0.06748 0.00000 0.00000 -0.00009 -0.00009 0.06739 D80 -3.10433 0.00000 0.00000 0.00011 0.00011 -3.10422 D81 2.73603 0.00000 0.00000 -0.00010 -0.00010 2.73594 D82 -0.43578 0.00000 0.00000 0.00010 0.00010 -0.43568 D83 -0.10959 0.00000 0.00000 0.00013 0.00013 -0.10946 D84 3.05869 0.00000 0.00000 -0.00004 -0.00004 3.05864 D85 0.10959 0.00000 0.00000 -0.00012 -0.00012 0.10947 D86 -3.05869 0.00000 0.00000 0.00003 0.00003 -3.05866 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-4.480157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4046 -DE/DX = 0.0 ! ! R3 R(1,5) 1.398 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R5 R(3,7) 1.398 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5193 -DE/DX = 0.0 ! ! R8 R(5,15) 2.2902 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5193 -DE/DX = 0.0 ! ! R11 R(7,16) 2.2902 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0937 -DE/DX = -0.0001 ! ! R13 R(9,11) 1.0988 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5628 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0936 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0988 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4072 -DE/DX = 0.0 ! ! R18 R(15,19) 1.476 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0783 -DE/DX = 0.0 ! ! R20 R(16,18) 1.476 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0783 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4346 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4346 -DE/DX = 0.0 ! ! R24 R(18,20) 1.2227 -DE/DX = -0.0001 ! ! R25 R(19,21) 1.2227 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.7845 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.214 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5855 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7845 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.5855 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.214 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.8013 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.2641 -DE/DX = 0.0 ! ! A9 A(1,5,15) 94.8564 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.1333 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.9788 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.2095 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.8013 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.2641 -DE/DX = 0.0 ! ! A15 A(3,7,16) 94.8564 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.1333 -DE/DX = 0.0 ! ! A17 A(8,7,16) 97.9788 -DE/DX = 0.0 ! ! A18 A(12,7,16) 99.2095 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.9239 -DE/DX = 0.0 ! ! A20 A(5,9,11) 106.5863 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8426 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.5346 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4873 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0642 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8426 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.9242 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.5863 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.4891 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0642 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.5322 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.9477 -DE/DX = 0.0 ! ! A32 A(5,15,19) 98.86 -DE/DX = 0.0 ! ! A33 A(5,15,23) 90.7524 -DE/DX = 0.0 ! ! A34 A(16,15,19) 108.114 -DE/DX = 0.0 ! ! A35 A(16,15,23) 125.7485 -DE/DX = 0.0 ! ! A36 A(19,15,23) 119.419 -DE/DX = 0.0 ! ! A37 A(7,16,15) 106.9477 -DE/DX = 0.0 ! ! A38 A(7,16,18) 98.86 -DE/DX = 0.0 ! ! A39 A(7,16,22) 90.7496 -DE/DX = 0.0 ! ! A40 A(15,16,18) 108.114 -DE/DX = 0.0 ! ! A41 A(15,16,22) 125.7514 -DE/DX = 0.0 ! ! A42 A(18,16,22) 119.4175 -DE/DX = 0.0 ! ! A43 A(18,17,19) 108.2568 -DE/DX = 0.0 ! ! A44 A(16,18,17) 107.5554 -DE/DX = 0.0 ! ! A45 A(16,18,20) 131.0543 -DE/DX = 0.0 ! ! A46 A(17,18,20) 121.3682 -DE/DX = 0.0 ! ! A47 A(15,19,17) 107.5554 -DE/DX = 0.0 ! ! A48 A(15,19,21) 131.0543 -DE/DX = 0.0 ! ! A49 A(17,19,21) 121.3682 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 166.4537 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -166.4537 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.3816 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 157.9072 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -98.6939 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.7754 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -35.6989 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 67.7 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.7754 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) 35.6989 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -67.7 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -3.3816 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) -157.9072 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 98.6939 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 159.6946 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -85.9083 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) 33.7797 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -44.8705 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 69.5266 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -170.7854 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) 58.7906 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) 173.1877 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) -67.1243 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -58.1373 -DE/DX = 0.0 ! ! D27 D(1,5,15,19) -170.2513 -DE/DX = 0.0 ! ! D28 D(1,5,15,23) 69.8006 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -179.1728 -DE/DX = 0.0 ! ! D30 D(6,5,15,19) 68.7132 -DE/DX = 0.0 ! ! D31 D(6,5,15,23) -51.2348 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 62.5785 -DE/DX = 0.0 ! ! D33 D(9,5,15,19) -49.5355 -DE/DX = 0.0 ! ! D34 D(9,5,15,23) -169.4836 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) -33.7797 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -159.6973 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 85.9083 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 170.7854 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 44.8678 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -69.5266 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) 67.1243 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) -58.7933 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) -173.1877 -DE/DX = 0.0 ! ! D44 D(3,7,16,15) 58.1373 -DE/DX = 0.0 ! ! D45 D(3,7,16,18) 170.2513 -DE/DX = 0.0 ! ! D46 D(3,7,16,22) -69.8026 -DE/DX = 0.0 ! ! D47 D(8,7,16,15) 179.1728 -DE/DX = 0.0 ! ! D48 D(8,7,16,18) -68.7132 -DE/DX = 0.0 ! ! D49 D(8,7,16,22) 51.2328 -DE/DX = 0.0 ! ! D50 D(12,7,16,15) -62.5785 -DE/DX = 0.0 ! ! D51 D(12,7,16,18) 49.5355 -DE/DX = 0.0 ! ! D52 D(12,7,16,22) 169.4815 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 125.6133 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -118.2486 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -125.6114 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0019 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.14 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 118.2486 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.1381 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(5,15,16,7) 0.0 -DE/DX = 0.0 ! ! D63 D(5,15,16,18) -105.6104 -DE/DX = 0.0 ! ! D64 D(5,15,16,22) 103.6647 -DE/DX = 0.0 ! ! D65 D(19,15,16,7) 105.6104 -DE/DX = 0.0 ! ! D66 D(19,15,16,18) 0.0 -DE/DX = 0.0 ! ! D67 D(19,15,16,22) -150.7249 -DE/DX = 0.0 ! ! D68 D(23,15,16,7) -103.667 -DE/DX = 0.0 ! ! D69 D(23,15,16,18) 150.7226 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) -0.0023 -DE/DX = 0.0 ! ! D71 D(5,15,19,17) 107.3193 -DE/DX = 0.0 ! ! D72 D(5,15,19,21) -70.9491 -DE/DX = 0.0 ! ! D73 D(16,15,19,17) -3.8666 -DE/DX = 0.0 ! ! D74 D(16,15,19,21) 177.865 -DE/DX = 0.0 ! ! D75 D(23,15,19,17) -156.7595 -DE/DX = 0.0 ! ! D76 D(23,15,19,21) 24.972 -DE/DX = 0.0 ! ! D77 D(7,16,18,17) -107.3193 -DE/DX = 0.0 ! ! D78 D(7,16,18,20) 70.9491 -DE/DX = 0.0 ! ! D79 D(15,16,18,17) 3.8666 -DE/DX = 0.0 ! ! D80 D(15,16,18,20) -177.865 -DE/DX = 0.0 ! ! D81 D(22,16,18,17) 156.7631 -DE/DX = 0.0 ! ! D82 D(22,16,18,20) -24.9685 -DE/DX = 0.0 ! ! D83 D(19,17,18,16) -6.2793 -DE/DX = 0.0 ! ! D84 D(19,17,18,20) 175.2499 -DE/DX = 0.0 ! ! D85 D(18,17,19,15) 6.2793 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -175.2499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336494 -0.702304 -0.698803 2 1 0 2.887393 -1.242004 -1.464103 3 6 0 2.336496 0.702297 -0.698803 4 1 0 2.887397 1.241996 -1.464103 5 6 0 1.405893 -1.371202 0.101797 6 1 0 1.273791 -2.444702 -0.005403 7 6 0 1.405897 1.371198 0.101797 8 1 0 1.273798 2.444698 -0.005403 9 6 0 1.025494 -0.781402 1.449297 10 1 0 0.068293 -1.182000 1.794797 11 1 0 1.772393 -1.140303 2.170897 12 6 0 1.025496 0.781399 1.449297 13 1 0 0.068396 1.182000 1.794797 14 1 0 1.772397 1.140297 2.170897 15 6 0 -0.414206 -0.703599 -1.117503 16 6 0 -0.414204 0.703601 -1.117503 17 8 0 -2.054505 0.000003 0.408397 18 6 0 -1.479804 1.162502 -0.205103 19 6 0 -1.479807 -1.162498 -0.205103 20 8 0 -1.864302 2.287903 0.078897 21 8 0 -1.864309 -2.287897 0.078897 22 1 0 -0.112703 1.333600 -1.939003 23 1 0 -0.112707 -1.333600 -1.939103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086486 0.000000 3 C 1.404600 2.160898 0.000000 4 H 2.160898 2.484000 1.086486 0.000000 5 C 1.398000 2.159532 2.409643 3.387580 0.000000 6 H 2.155480 2.485558 3.393191 4.280569 1.086897 7 C 2.409643 3.387580 1.398000 2.159532 2.742400 8 H 3.393191 4.280569 2.155480 2.485558 3.819691 9 C 2.517799 3.488083 2.921373 4.006086 1.519317 10 H 3.404833 4.309450 3.861782 4.944040 2.165922 11 H 2.957234 3.803524 3.456669 4.486848 2.113957 12 C 2.921373 4.006086 2.517799 3.488083 2.567907 13 H 3.861723 4.943983 3.404766 4.309384 3.342751 14 H 3.456669 4.486848 2.957234 3.803524 3.274619 15 C 2.782384 3.363119 3.117405 3.847864 2.290229 16 C 3.117405 3.847864 2.782384 3.363119 3.017325 17 O 4.582576 5.428738 4.582576 5.428738 3.734778 18 C 4.276139 5.141901 3.875522 4.545750 3.852414 19 C 3.875522 4.545750 4.276139 5.141901 2.909469 20 O 5.214675 6.117165 4.556936 5.104254 4.907520 21 O 4.556936 5.104254 5.214675 6.117165 3.396332 22 H 3.417831 3.982442 2.816952 3.038836 3.713079 23 H 2.816996 3.038851 3.417867 3.982454 2.544176 6 7 8 9 10 6 H 0.000000 7 C 3.819691 0.000000 8 H 4.889400 1.086897 0.000000 9 C 2.223595 2.567907 3.547609 0.000000 10 H 2.507661 3.342791 4.224560 1.093656 0.000000 11 H 2.585797 3.274619 4.223400 1.098806 1.745608 12 C 3.547609 1.519317 2.223595 1.562800 2.211457 13 H 4.224531 2.165861 2.507613 2.211414 2.364000 14 H 4.223400 2.113957 2.585797 2.184376 2.904907 15 C 2.667872 3.017325 3.741377 2.944020 2.990513 16 C 3.741377 2.290229 2.667872 3.296426 3.502826 17 O 4.150346 3.734778 4.150346 3.343720 2.797411 18 C 4.542476 2.909469 3.044049 3.576635 3.448608 19 C 3.044049 3.852414 4.542476 3.026352 2.529149 20 O 5.679110 3.396332 3.143146 4.432781 4.326600 21 O 3.143146 4.907520 5.679110 3.535320 2.811098 22 H 4.465058 2.544096 2.625973 4.153228 4.505804 23 H 2.626047 3.713134 4.465102 3.616861 3.741357 11 12 13 14 15 11 H 0.000000 12 C 2.184376 0.000000 13 H 2.904849 1.093568 0.000000 14 H 2.280600 1.098806 1.745510 0.000000 15 C 3.973097 3.296426 3.502839 4.358298 0.000000 16 C 4.358298 2.944020 2.990529 3.973097 1.407200 17 O 4.364843 3.343720 2.797487 4.364843 2.348193 18 C 4.639512 3.026352 2.529210 4.027738 2.334589 19 C 4.027738 3.576635 3.448653 4.639512 1.475997 20 O 5.417990 3.535320 2.811167 4.349602 3.533162 21 O 4.349602 4.432781 4.326644 5.417990 2.458489 22 H 5.154131 3.616767 3.741262 4.525732 2.217194 23 H 4.525823 4.153310 4.505891 5.154211 1.078345 16 17 18 19 20 16 C 0.000000 17 O 2.348193 0.000000 18 C 1.475997 1.434597 0.000000 19 C 2.334589 1.434597 2.325000 0.000000 20 O 2.458489 2.319317 1.222711 3.483354 0.000000 21 O 3.533162 2.319317 3.483354 1.222711 4.575800 22 H 1.078269 3.325562 2.214644 3.332550 2.837378 23 H 2.217231 3.325633 3.332602 2.214722 4.500632 21 22 23 21 O 0.000000 22 H 4.500588 0.000000 23 H 2.837449 2.667200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336494 -0.702304 -0.698803 2 1 0 2.887393 -1.242004 -1.464103 3 6 0 2.336496 0.702297 -0.698803 4 1 0 2.887397 1.241996 -1.464103 5 6 0 1.405893 -1.371202 0.101797 6 1 0 1.273791 -2.444702 -0.005403 7 6 0 1.405897 1.371198 0.101797 8 1 0 1.273798 2.444698 -0.005403 9 6 0 1.025494 -0.781402 1.449297 10 1 0 0.068293 -1.182000 1.794797 11 1 0 1.772393 -1.140303 2.170897 12 6 0 1.025496 0.781399 1.449297 13 1 0 0.068396 1.182000 1.794797 14 1 0 1.772397 1.140297 2.170897 15 6 0 -0.414206 -0.703599 -1.117503 16 6 0 -0.414204 0.703601 -1.117503 17 8 0 -2.054505 0.000003 0.408397 18 6 0 -1.479804 1.162502 -0.205103 19 6 0 -1.479807 -1.162498 -0.205103 20 8 0 -1.864302 2.287903 0.078897 21 8 0 -1.864309 -2.287897 0.078897 22 1 0 -0.112703 1.333600 -1.939003 23 1 0 -0.112707 -1.333600 -1.939103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707484 0.8582306 0.6543748 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G|C10H10O3|HT1010|01-No v-2013|0||# freq b3lyp/6-31g geom=connectivity opt=noeigen||Title Card Required||0,1|C,2.33649382,-0.7023035,-0.69880324|H,2.88739307,-1.242 00436,-1.4641033|C,2.3364959,0.70229661,-0.69880324|H,2.88739674,1.241 99583,-1.4641033|C,1.40589276,-1.37120218,0.10179682|H,1.27379117,-2.4 4470207,-0.00540319|C,1.40589681,1.37119803,0.10179682|H,1.27379838,2. 4446983,-0.00540319|C,1.02549361,-0.78140157,1.44929692|H,0.06829294,- 1.18200019,1.79479694|H,1.77239314,-1.1403027,2.17089697|C,1.02549591, 0.78139855,1.44929692|H,0.06839643,1.18199999,1.79479694|H,1.7723965,1 .14029747,2.17089697|C,-0.41420639,-0.70359944,-1.11750327|C,-0.414204 31,0.70360066,-1.11750327|O,-2.05450548,0.00000303,0.40839684|C,-1.479 80372,1.16250227,-0.20510321|C,-1.47980715,-1.1624979,-0.20510321|O,-1 .86430208,2.28790293,0.07889681|O,-1.86430884,-2.28789742,0.07889681|H ,-0.11270336,1.33360027,-1.93900334|H,-0.1127073,-1.33359994,-1.939103 34||Version=EM64W-G09RevD.01|State=1-A|HF=-612.4909815|RMSD=5.265e-009 |RMSF=3.851e-005|Dipole=2.3913169,0.0000113,-0.7814811|Quadrupole=-3.7 411593,-3.6718804,7.4130396,0.0000056,1.9107364,0.0000904|PG=C01 [X(C1 0H10O3)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 11:55:10 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\47.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.33649382,-0.7023035,-0.69880324 H,0,2.88739307,-1.24200436,-1.4641033 C,0,2.3364959,0.70229661,-0.69880324 H,0,2.88739674,1.24199583,-1.4641033 C,0,1.40589276,-1.37120218,0.10179682 H,0,1.27379117,-2.44470207,-0.00540319 C,0,1.40589681,1.37119803,0.10179682 H,0,1.27379838,2.4446983,-0.00540319 C,0,1.02549361,-0.78140157,1.44929692 H,0,0.06829294,-1.18200019,1.79479694 H,0,1.77239314,-1.1403027,2.17089697 C,0,1.02549591,0.78139855,1.44929692 H,0,0.06839643,1.18199999,1.79479694 H,0,1.7723965,1.14029747,2.17089697 C,0,-0.41420639,-0.70359944,-1.11750327 C,0,-0.41420431,0.70360066,-1.11750327 O,0,-2.05450548,0.00000303,0.40839684 C,0,-1.47980372,1.16250227,-0.20510321 C,0,-1.47980715,-1.1624979,-0.20510321 O,0,-1.86430208,2.28790293,0.07889681 O,0,-1.86430884,-2.28789742,0.07889681 H,0,-0.11270336,1.33360027,-1.93900334 H,0,-0.1127073,-1.33359994,-1.93910334 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4046 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.398 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0865 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.398 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5193 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.2902 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5193 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.2902 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0988 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5628 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0988 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4072 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.476 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0783 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.476 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0783 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4346 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4346 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.2227 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2227 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7845 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.214 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.5855 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7845 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.5855 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.214 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.8013 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.2641 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 94.8564 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.1333 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 97.9788 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.2095 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.8013 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.2641 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 94.8564 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.1333 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 97.9788 calculate D2E/DX2 analytically ! ! A18 A(12,7,16) 99.2095 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.9239 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 106.5863 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8426 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.5346 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4873 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0642 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8426 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.9242 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 106.5863 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.4891 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0642 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.5322 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 106.9477 calculate D2E/DX2 analytically ! ! A32 A(5,15,19) 98.86 calculate D2E/DX2 analytically ! ! A33 A(5,15,23) 90.7524 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 108.114 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 125.7485 calculate D2E/DX2 analytically ! ! A36 A(19,15,23) 119.419 calculate D2E/DX2 analytically ! ! A37 A(7,16,15) 106.9477 calculate D2E/DX2 analytically ! ! A38 A(7,16,18) 98.86 calculate D2E/DX2 analytically ! ! A39 A(7,16,22) 90.7496 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 108.114 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 125.7514 calculate D2E/DX2 analytically ! ! A42 A(18,16,22) 119.4175 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 108.2568 calculate D2E/DX2 analytically ! ! A44 A(16,18,17) 107.5554 calculate D2E/DX2 analytically ! ! A45 A(16,18,20) 131.0543 calculate D2E/DX2 analytically ! ! A46 A(17,18,20) 121.3682 calculate D2E/DX2 analytically ! ! A47 A(15,19,17) 107.5554 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 131.0543 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 121.3682 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 166.4537 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -166.4537 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 3.3816 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 157.9072 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) -98.6939 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.7754 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -35.6989 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) 67.7 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -169.7754 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) 35.6989 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) -67.7 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -3.3816 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) -157.9072 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) 98.6939 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 159.6946 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -85.9083 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) 33.7797 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -44.8705 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 69.5266 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -170.7854 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) 58.7906 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) 173.1877 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) -67.1243 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -58.1373 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,19) -170.2513 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,23) 69.8006 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -179.1728 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,19) 68.7132 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,23) -51.2348 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 62.5785 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,19) -49.5355 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,23) -169.4836 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) -33.7797 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -159.6973 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) 85.9083 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 170.7854 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 44.8678 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -69.5266 calculate D2E/DX2 analytically ! ! D41 D(16,7,12,9) 67.1243 calculate D2E/DX2 analytically ! ! D42 D(16,7,12,13) -58.7933 calculate D2E/DX2 analytically ! ! D43 D(16,7,12,14) -173.1877 calculate D2E/DX2 analytically ! ! D44 D(3,7,16,15) 58.1373 calculate D2E/DX2 analytically ! ! D45 D(3,7,16,18) 170.2513 calculate D2E/DX2 analytically ! ! D46 D(3,7,16,22) -69.8026 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,15) 179.1728 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,18) -68.7132 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,22) 51.2328 calculate D2E/DX2 analytically ! ! D50 D(12,7,16,15) -62.5785 calculate D2E/DX2 analytically ! ! D51 D(12,7,16,18) 49.5355 calculate D2E/DX2 analytically ! ! D52 D(12,7,16,22) 169.4815 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 125.6133 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -118.2486 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -125.6114 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0019 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.14 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 118.2486 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.1381 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,7) 0.0 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,18) -105.6104 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,22) 103.6647 calculate D2E/DX2 analytically ! ! D65 D(19,15,16,7) 105.6104 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,22) -150.7249 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,7) -103.667 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,18) 150.7226 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) -0.0023 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,17) 107.3193 calculate D2E/DX2 analytically ! ! D72 D(5,15,19,21) -70.9491 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,17) -3.8666 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,21) 177.865 calculate D2E/DX2 analytically ! ! D75 D(23,15,19,17) -156.7595 calculate D2E/DX2 analytically ! ! D76 D(23,15,19,21) 24.972 calculate D2E/DX2 analytically ! ! D77 D(7,16,18,17) -107.3193 calculate D2E/DX2 analytically ! ! D78 D(7,16,18,20) 70.9491 calculate D2E/DX2 analytically ! ! D79 D(15,16,18,17) 3.8666 calculate D2E/DX2 analytically ! ! D80 D(15,16,18,20) -177.865 calculate D2E/DX2 analytically ! ! D81 D(22,16,18,17) 156.7631 calculate D2E/DX2 analytically ! ! D82 D(22,16,18,20) -24.9685 calculate D2E/DX2 analytically ! ! D83 D(19,17,18,16) -6.2793 calculate D2E/DX2 analytically ! ! D84 D(19,17,18,20) 175.2499 calculate D2E/DX2 analytically ! ! D85 D(18,17,19,15) 6.2793 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -175.2499 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336494 -0.702304 -0.698803 2 1 0 2.887393 -1.242004 -1.464103 3 6 0 2.336496 0.702297 -0.698803 4 1 0 2.887397 1.241996 -1.464103 5 6 0 1.405893 -1.371202 0.101797 6 1 0 1.273791 -2.444702 -0.005403 7 6 0 1.405897 1.371198 0.101797 8 1 0 1.273798 2.444698 -0.005403 9 6 0 1.025494 -0.781402 1.449297 10 1 0 0.068293 -1.182000 1.794797 11 1 0 1.772393 -1.140303 2.170897 12 6 0 1.025496 0.781399 1.449297 13 1 0 0.068396 1.182000 1.794797 14 1 0 1.772397 1.140297 2.170897 15 6 0 -0.414206 -0.703599 -1.117503 16 6 0 -0.414204 0.703601 -1.117503 17 8 0 -2.054505 0.000003 0.408397 18 6 0 -1.479804 1.162502 -0.205103 19 6 0 -1.479807 -1.162498 -0.205103 20 8 0 -1.864302 2.287903 0.078897 21 8 0 -1.864309 -2.287897 0.078897 22 1 0 -0.112703 1.333600 -1.939003 23 1 0 -0.112707 -1.333600 -1.939103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086486 0.000000 3 C 1.404600 2.160898 0.000000 4 H 2.160898 2.484000 1.086486 0.000000 5 C 1.398000 2.159532 2.409643 3.387580 0.000000 6 H 2.155480 2.485558 3.393191 4.280569 1.086897 7 C 2.409643 3.387580 1.398000 2.159532 2.742400 8 H 3.393191 4.280569 2.155480 2.485558 3.819691 9 C 2.517799 3.488083 2.921373 4.006086 1.519317 10 H 3.404833 4.309450 3.861782 4.944040 2.165922 11 H 2.957234 3.803524 3.456669 4.486848 2.113957 12 C 2.921373 4.006086 2.517799 3.488083 2.567907 13 H 3.861723 4.943983 3.404766 4.309384 3.342751 14 H 3.456669 4.486848 2.957234 3.803524 3.274619 15 C 2.782384 3.363119 3.117405 3.847864 2.290229 16 C 3.117405 3.847864 2.782384 3.363119 3.017325 17 O 4.582576 5.428738 4.582576 5.428738 3.734778 18 C 4.276139 5.141901 3.875522 4.545750 3.852414 19 C 3.875522 4.545750 4.276139 5.141901 2.909469 20 O 5.214675 6.117165 4.556936 5.104254 4.907520 21 O 4.556936 5.104254 5.214675 6.117165 3.396332 22 H 3.417831 3.982442 2.816952 3.038836 3.713079 23 H 2.816996 3.038851 3.417867 3.982454 2.544176 6 7 8 9 10 6 H 0.000000 7 C 3.819691 0.000000 8 H 4.889400 1.086897 0.000000 9 C 2.223595 2.567907 3.547609 0.000000 10 H 2.507661 3.342791 4.224560 1.093656 0.000000 11 H 2.585797 3.274619 4.223400 1.098806 1.745608 12 C 3.547609 1.519317 2.223595 1.562800 2.211457 13 H 4.224531 2.165861 2.507613 2.211414 2.364000 14 H 4.223400 2.113957 2.585797 2.184376 2.904907 15 C 2.667872 3.017325 3.741377 2.944020 2.990513 16 C 3.741377 2.290229 2.667872 3.296426 3.502826 17 O 4.150346 3.734778 4.150346 3.343720 2.797411 18 C 4.542476 2.909469 3.044049 3.576635 3.448608 19 C 3.044049 3.852414 4.542476 3.026352 2.529149 20 O 5.679110 3.396332 3.143146 4.432781 4.326600 21 O 3.143146 4.907520 5.679110 3.535320 2.811098 22 H 4.465058 2.544096 2.625973 4.153228 4.505804 23 H 2.626047 3.713134 4.465102 3.616861 3.741357 11 12 13 14 15 11 H 0.000000 12 C 2.184376 0.000000 13 H 2.904849 1.093568 0.000000 14 H 2.280600 1.098806 1.745510 0.000000 15 C 3.973097 3.296426 3.502839 4.358298 0.000000 16 C 4.358298 2.944020 2.990529 3.973097 1.407200 17 O 4.364843 3.343720 2.797487 4.364843 2.348193 18 C 4.639512 3.026352 2.529210 4.027738 2.334589 19 C 4.027738 3.576635 3.448653 4.639512 1.475997 20 O 5.417990 3.535320 2.811167 4.349602 3.533162 21 O 4.349602 4.432781 4.326644 5.417990 2.458489 22 H 5.154131 3.616767 3.741262 4.525732 2.217194 23 H 4.525823 4.153310 4.505891 5.154211 1.078345 16 17 18 19 20 16 C 0.000000 17 O 2.348193 0.000000 18 C 1.475997 1.434597 0.000000 19 C 2.334589 1.434597 2.325000 0.000000 20 O 2.458489 2.319317 1.222711 3.483354 0.000000 21 O 3.533162 2.319317 3.483354 1.222711 4.575800 22 H 1.078269 3.325562 2.214644 3.332550 2.837378 23 H 2.217231 3.325633 3.332602 2.214722 4.500632 21 22 23 21 O 0.000000 22 H 4.500588 0.000000 23 H 2.837449 2.667200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336494 -0.702304 -0.698803 2 1 0 2.887393 -1.242004 -1.464103 3 6 0 2.336496 0.702297 -0.698803 4 1 0 2.887397 1.241996 -1.464103 5 6 0 1.405893 -1.371202 0.101797 6 1 0 1.273791 -2.444702 -0.005403 7 6 0 1.405897 1.371198 0.101797 8 1 0 1.273798 2.444698 -0.005403 9 6 0 1.025494 -0.781402 1.449297 10 1 0 0.068293 -1.182000 1.794797 11 1 0 1.772393 -1.140303 2.170897 12 6 0 1.025496 0.781399 1.449297 13 1 0 0.068396 1.182000 1.794797 14 1 0 1.772397 1.140297 2.170897 15 6 0 -0.414206 -0.703599 -1.117503 16 6 0 -0.414204 0.703601 -1.117503 17 8 0 -2.054505 0.000003 0.408397 18 6 0 -1.479804 1.162502 -0.205103 19 6 0 -1.479807 -1.162498 -0.205103 20 8 0 -1.864302 2.287903 0.078897 21 8 0 -1.864309 -2.287897 0.078897 22 1 0 -0.112703 1.333600 -1.939003 23 1 0 -0.112707 -1.333600 -1.939103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707484 0.8582306 0.6543748 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6765688145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.490981468 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46005035. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.30D-01 1.09D-01. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-03 8.55D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D-06 2.11D-04. 48 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-09 6.45D-06. 4 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-12 1.22D-07. 2 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.06D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 111.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20423 -19.16340 -19.16336 -10.33961 -10.33954 Alpha occ. eigenvalues -- -10.23487 -10.23479 -10.23218 -10.23177 -10.21412 Alpha occ. eigenvalues -- -10.21370 -10.20874 -10.20866 -1.12997 -1.08102 Alpha occ. eigenvalues -- -1.03804 -0.87865 -0.82770 -0.77623 -0.77533 Alpha occ. eigenvalues -- -0.69943 -0.64578 -0.62926 -0.61783 -0.57808 Alpha occ. eigenvalues -- -0.54162 -0.51076 -0.50939 -0.49549 -0.46428 Alpha occ. eigenvalues -- -0.45792 -0.44939 -0.44381 -0.44362 -0.43400 Alpha occ. eigenvalues -- -0.42465 -0.41561 -0.38926 -0.37580 -0.37433 Alpha occ. eigenvalues -- -0.36052 -0.34926 -0.31859 -0.30469 -0.27987 Alpha occ. eigenvalues -- -0.26883 -0.24742 Alpha virt. eigenvalues -- -0.09163 -0.05756 0.02476 0.02656 0.06703 Alpha virt. eigenvalues -- 0.08652 0.09515 0.10986 0.11370 0.11663 Alpha virt. eigenvalues -- 0.14183 0.14640 0.16174 0.16467 0.16811 Alpha virt. eigenvalues -- 0.18435 0.20734 0.20829 0.21955 0.22728 Alpha virt. eigenvalues -- 0.26526 0.27526 0.30550 0.32027 0.38126 Alpha virt. eigenvalues -- 0.39188 0.40820 0.44210 0.47897 0.49423 Alpha virt. eigenvalues -- 0.50140 0.53387 0.54327 0.55344 0.56671 Alpha virt. eigenvalues -- 0.58432 0.59484 0.60024 0.61312 0.61983 Alpha virt. eigenvalues -- 0.64043 0.64573 0.65054 0.65821 0.69295 Alpha virt. eigenvalues -- 0.71117 0.71129 0.73847 0.77309 0.79642 Alpha virt. eigenvalues -- 0.80359 0.81814 0.81828 0.83011 0.84414 Alpha virt. eigenvalues -- 0.85637 0.87135 0.87251 0.88380 0.88976 Alpha virt. eigenvalues -- 0.92269 0.93037 0.93080 0.96064 0.97366 Alpha virt. eigenvalues -- 0.98374 1.00637 1.03528 1.04710 1.06496 Alpha virt. eigenvalues -- 1.08224 1.09255 1.10612 1.14626 1.16509 Alpha virt. eigenvalues -- 1.19767 1.24576 1.27077 1.27697 1.32793 Alpha virt. eigenvalues -- 1.35740 1.39804 1.48563 1.55898 1.58165 Alpha virt. eigenvalues -- 1.84779 1.85099 2.00566 2.10884 2.34180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974988 0.369437 0.489158 -0.040740 0.508608 -0.038014 2 H 0.369437 0.574115 -0.040740 -0.005613 -0.042163 -0.005836 3 C 0.489158 -0.040740 4.974986 0.369437 -0.056577 0.006880 4 H -0.040740 -0.005613 0.369437 0.574116 0.004768 -0.000122 5 C 0.508608 -0.042163 -0.056577 0.004768 5.037818 0.364554 6 H -0.038014 -0.005836 0.006880 -0.000122 0.364554 0.566152 7 C -0.056578 0.004768 0.508611 -0.042163 -0.015708 0.000156 8 H 0.006880 -0.000122 -0.038014 -0.005836 0.000156 -0.000007 9 C -0.045692 0.004594 -0.026034 -0.000044 0.348455 -0.043502 10 H 0.004335 -0.000150 0.000551 0.000010 -0.032905 -0.000992 11 H -0.005526 -0.000031 0.001340 -0.000007 -0.045462 -0.001135 12 C -0.026034 -0.000044 -0.045692 0.004595 -0.042391 0.004970 13 H 0.000551 0.000010 0.004335 -0.000150 0.001842 -0.000120 14 H 0.001340 -0.000007 -0.005526 -0.000031 0.002718 -0.000101 15 C -0.007079 0.000785 -0.032083 -0.000105 0.099763 -0.013798 16 C -0.032082 -0.000105 -0.007079 0.000785 -0.018270 0.001466 17 O -0.000029 0.000000 -0.000029 0.000000 -0.001176 0.000063 18 C 0.000936 0.000007 -0.000561 -0.000030 -0.000201 -0.000044 19 C -0.000561 -0.000030 0.000936 0.000007 -0.001630 0.000849 20 O 0.000008 0.000000 0.000097 -0.000002 0.000010 0.000000 21 O 0.000097 -0.000002 0.000008 0.000000 -0.000897 0.002438 22 H -0.000208 0.000009 -0.005154 0.000645 0.000664 -0.000029 23 H -0.005154 0.000645 -0.000208 0.000009 -0.007871 -0.000795 7 8 9 10 11 12 1 C -0.056578 0.006880 -0.045692 0.004335 -0.005526 -0.026034 2 H 0.004768 -0.000122 0.004594 -0.000150 -0.000031 -0.000044 3 C 0.508611 -0.038014 -0.026034 0.000551 0.001340 -0.045692 4 H -0.042163 -0.005836 -0.000044 0.000010 -0.000007 0.004595 5 C -0.015708 0.000156 0.348455 -0.032905 -0.045462 -0.042391 6 H 0.000156 -0.000007 -0.043502 -0.000992 -0.001135 0.004970 7 C 5.037815 0.364552 -0.042390 0.001843 0.002718 0.348461 8 H 0.364552 0.566153 0.004970 -0.000120 -0.000102 -0.043501 9 C -0.042390 0.004970 5.170355 0.362881 0.383017 0.277793 10 H 0.001843 -0.000120 0.362881 0.549435 -0.035736 -0.028251 11 H 0.002718 -0.000102 0.383017 -0.035736 0.579132 -0.036469 12 C 0.348461 -0.043501 0.277793 -0.028251 -0.036469 5.170339 13 H -0.032904 -0.000991 -0.028248 -0.008285 0.003666 0.362887 14 H -0.045461 -0.001134 -0.036468 0.003666 -0.011903 0.383018 15 C -0.018271 0.001466 -0.004300 -0.009036 0.001956 -0.010812 16 C 0.099762 -0.013798 -0.010813 0.001254 0.000061 -0.004300 17 O -0.001176 0.000063 0.001347 -0.000049 0.000039 0.001348 18 C -0.001630 0.000849 0.000894 -0.000147 -0.000042 -0.006859 19 C -0.000201 -0.000044 -0.006859 0.006608 0.000134 0.000894 20 O -0.000897 0.002437 0.000036 -0.000014 -0.000001 -0.003519 21 O 0.000010 0.000000 -0.003519 0.004057 -0.000039 0.000036 22 H -0.007870 -0.000795 0.000110 -0.000020 0.000004 0.000773 23 H 0.000664 -0.000029 0.000773 0.000119 -0.000027 0.000110 13 14 15 16 17 18 1 C 0.000551 0.001340 -0.007079 -0.032082 -0.000029 0.000936 2 H 0.000010 -0.000007 0.000785 -0.000105 0.000000 0.000007 3 C 0.004335 -0.005526 -0.032083 -0.007079 -0.000029 -0.000561 4 H -0.000150 -0.000031 -0.000105 0.000785 0.000000 -0.000030 5 C 0.001842 0.002718 0.099763 -0.018270 -0.001176 -0.000201 6 H -0.000120 -0.000101 -0.013798 0.001466 0.000063 -0.000044 7 C -0.032904 -0.045461 -0.018271 0.099762 -0.001176 -0.001630 8 H -0.000991 -0.001134 0.001466 -0.013798 0.000063 0.000849 9 C -0.028248 -0.036468 -0.004300 -0.010813 0.001347 0.000894 10 H -0.008285 0.003666 -0.009036 0.001254 -0.000049 -0.000147 11 H 0.003666 -0.011903 0.001956 0.000061 0.000039 -0.000042 12 C 0.362887 0.383018 -0.010812 -0.004300 0.001348 -0.006859 13 H 0.549425 -0.035743 0.001254 -0.009036 -0.000049 0.006608 14 H -0.035743 0.579137 0.000061 0.001956 0.000039 0.000134 15 C 0.001254 0.000061 5.641105 0.222145 -0.128098 -0.000315 16 C -0.009036 0.001956 0.222145 5.641076 -0.128092 0.164932 17 O -0.000049 0.000039 -0.128098 -0.128092 8.689148 0.099313 18 C 0.006608 0.000134 -0.000315 0.164932 0.099313 4.750070 19 C -0.000147 -0.000042 0.164919 -0.000314 0.099317 -0.018105 20 O 0.004057 -0.000039 0.003615 -0.086377 -0.074171 0.533041 21 O -0.000014 -0.000001 -0.086377 0.003616 -0.074171 0.000951 22 H 0.000119 -0.000027 -0.026854 0.365083 0.002946 -0.028325 23 H -0.000020 0.000004 0.365077 -0.026854 0.002946 0.003594 19 20 21 22 23 1 C -0.000561 0.000008 0.000097 -0.000208 -0.005154 2 H -0.000030 0.000000 -0.000002 0.000009 0.000645 3 C 0.000936 0.000097 0.000008 -0.005154 -0.000208 4 H 0.000007 -0.000002 0.000000 0.000645 0.000009 5 C -0.001630 0.000010 -0.000897 0.000664 -0.007871 6 H 0.000849 0.000000 0.002438 -0.000029 -0.000795 7 C -0.000201 -0.000897 0.000010 -0.007870 0.000664 8 H -0.000044 0.002437 0.000000 -0.000795 -0.000029 9 C -0.006859 0.000036 -0.003519 0.000110 0.000773 10 H 0.006608 -0.000014 0.004057 -0.000020 0.000119 11 H 0.000134 -0.000001 -0.000039 0.000004 -0.000027 12 C 0.000894 -0.003519 0.000036 0.000773 0.000110 13 H -0.000147 0.004057 -0.000014 0.000119 -0.000020 14 H -0.000042 -0.000039 -0.000001 -0.000027 0.000004 15 C 0.164919 0.003615 -0.086377 -0.026854 0.365077 16 C -0.000314 -0.086377 0.003616 0.365083 -0.026854 17 O 0.099317 -0.074171 -0.074171 0.002946 0.002946 18 C -0.018105 0.533041 0.000951 -0.028325 0.003594 19 C 4.750079 0.000951 0.533038 0.003595 -0.028322 20 O 0.000951 8.012585 -0.000015 0.000258 -0.000031 21 O 0.533038 -0.000015 8.012587 -0.000031 0.000258 22 H 0.003595 0.000258 -0.000031 0.522603 -0.001680 23 H -0.028322 -0.000031 0.000258 -0.001680 0.522604 Mulliken charges: 1 1 C -0.098641 2 H 0.140471 3 C -0.098643 4 H 0.140470 5 C -0.104104 6 H 0.156967 7 C -0.104112 8 H 0.156966 9 C -0.307357 10 H 0.180947 11 H 0.164410 12 C -0.307351 13 H 0.180954 14 H 0.164409 15 C -0.165019 16 C -0.165015 17 O -0.489530 18 C 0.494930 19 C 0.494928 20 O -0.392030 21 O -0.392028 22 H 0.174185 23 H 0.174191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041829 3 C 0.041828 5 C 0.052863 7 C 0.052854 9 C 0.038000 12 C 0.038012 15 C 0.009172 16 C 0.009171 17 O -0.489530 18 C 0.494930 19 C 0.494928 20 O -0.392030 21 O -0.392028 APT charges: 1 1 C -0.071427 2 H 0.040720 3 C -0.071427 4 H 0.040720 5 C 0.062552 6 H 0.010262 7 C 0.062563 8 H 0.010260 9 C 0.033603 10 H 0.024113 11 H -0.001618 12 C 0.033577 13 H 0.024125 14 H -0.001621 15 C -0.145051 16 C -0.145093 17 O -0.739246 18 C 1.055319 19 C 1.055307 20 O -0.670360 21 O -0.670353 22 H 0.031545 23 H 0.031530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030706 3 C -0.030707 5 C 0.072814 7 C 0.072822 9 C 0.056097 12 C 0.056082 15 C -0.113520 16 C -0.113548 17 O -0.739246 18 C 1.055319 19 C 1.055307 20 O -0.670360 21 O -0.670353 Electronic spatial extent (au): = 1915.9886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0781 Y= 0.0000 Z= -1.9863 Tot= 6.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8596 YY= -83.7664 ZZ= -68.8568 XY= 0.0000 XZ= 2.5700 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0320 YY= -4.9388 ZZ= 9.9708 XY= 0.0000 XZ= 2.5700 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6409 YYY= 0.0004 ZZZ= 1.0190 XYY= 32.0293 XXY= -0.0001 XXZ= -13.1031 XZZ= 1.4736 YZZ= 0.0001 YYZ= -4.9133 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.5772 YYYY= -888.9877 ZZZZ= -411.5551 XXXY= -0.0005 XXXZ= -5.4755 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= -3.8163 ZZZY= 0.0014 XXYY= -387.7165 XXZZ= -256.6914 YYZZ= -192.7493 XXYZ= -0.0004 YYXZ= 0.6072 ZZXY= 0.0000 N-N= 8.096765688145D+02 E-N=-3.047651935119D+03 KE= 6.090160408683D+02 Exact polarizability: 125.632 0.000 125.308 -4.695 0.000 84.471 Approx polarizability: 224.744 0.000 254.455 -10.896 0.001 126.045 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.2953 -13.4074 -10.6154 -0.0005 -0.0001 0.0004 Low frequencies --- 5.3760 49.4273 109.1647 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.9957432 21.1214548 8.0436468 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 -- -448.2952 49.2672 109.1615 Red. masses -- 7.7377 4.5718 5.7018 Frc consts -- 0.9162 0.0065 0.0400 IR Inten -- 6.2231 0.6362 0.0210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.12 0.07 0.06 2 1 -0.21 0.02 -0.16 -0.07 -0.20 0.12 0.21 0.10 0.10 3 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 -0.12 0.07 -0.06 4 1 -0.21 -0.02 -0.16 0.07 -0.20 -0.12 -0.21 0.10 -0.10 5 6 0.33 -0.09 0.18 -0.10 0.04 0.11 0.27 -0.03 0.13 6 1 0.18 -0.07 0.11 -0.17 0.04 0.21 0.39 -0.05 0.15 7 6 0.33 0.09 0.18 0.10 0.04 -0.11 -0.27 -0.03 -0.13 8 1 0.18 0.07 0.11 0.17 0.04 -0.21 -0.39 -0.05 -0.15 9 6 0.02 0.00 0.02 -0.10 0.19 0.05 0.07 0.00 0.05 10 1 -0.03 -0.01 -0.11 -0.17 0.34 0.03 0.07 -0.07 -0.04 11 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.16 12 6 0.02 0.00 0.02 0.10 0.19 -0.05 -0.07 0.00 -0.05 13 1 -0.03 0.01 -0.11 0.17 0.34 -0.03 -0.07 -0.07 0.04 14 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.16 15 6 -0.29 0.08 -0.24 0.01 0.02 -0.03 -0.06 -0.07 -0.02 16 6 -0.29 -0.08 -0.24 -0.01 0.02 0.03 0.06 -0.07 0.02 17 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.03 0.00 18 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.07 -0.02 0.05 19 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.07 -0.02 -0.05 20 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.21 0.02 0.10 21 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.21 0.02 -0.10 22 1 0.11 0.06 0.03 -0.06 0.06 0.04 -0.03 -0.10 -0.04 23 1 0.11 -0.06 0.03 0.06 0.06 -0.04 0.03 -0.10 0.04 4 5 6 A A A Frequencies -- 137.7739 156.6521 178.9570 Red. masses -- 8.0126 7.0285 14.0107 Frc consts -- 0.0896 0.1016 0.2644 IR Inten -- 6.2036 0.2303 0.4280 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 -0.06 0.15 -0.07 -0.05 0.00 0.03 2 1 0.02 0.00 -0.10 -0.09 0.18 -0.12 -0.04 0.00 0.04 3 6 0.08 0.00 -0.05 0.06 0.15 0.07 -0.05 0.00 0.03 4 1 0.02 0.00 -0.10 0.09 0.18 0.12 -0.04 0.00 0.04 5 6 0.16 0.00 0.03 -0.16 0.15 -0.16 -0.06 0.00 0.01 6 1 0.17 -0.01 0.05 -0.11 0.14 -0.16 -0.05 -0.01 0.00 7 6 0.16 0.00 0.03 0.16 0.15 0.16 -0.06 0.00 0.01 8 1 0.17 0.01 0.05 0.11 0.14 0.16 -0.05 0.01 0.00 9 6 0.25 0.00 0.05 0.00 0.07 -0.06 -0.11 0.00 0.00 10 1 0.26 0.01 0.10 0.05 0.05 0.04 -0.11 0.01 -0.01 11 1 0.28 0.00 0.01 0.11 0.02 -0.20 -0.12 0.00 0.01 12 6 0.25 0.00 0.05 0.00 0.07 0.06 -0.11 0.00 0.00 13 1 0.26 -0.01 0.10 -0.05 0.05 -0.04 -0.11 -0.01 -0.01 14 1 0.28 0.00 0.01 -0.11 0.02 0.20 -0.12 0.00 0.01 15 6 0.04 0.00 0.18 0.06 -0.19 0.11 -0.01 0.00 -0.08 16 6 0.04 0.00 0.18 -0.06 -0.19 -0.11 -0.01 0.00 -0.08 17 8 -0.14 0.00 0.00 0.00 -0.05 0.00 0.58 0.00 0.52 18 6 -0.11 -0.01 0.02 0.09 -0.08 -0.07 0.11 -0.01 0.05 19 6 -0.11 0.01 0.02 -0.09 -0.08 0.07 0.11 0.01 0.05 20 8 -0.29 -0.02 -0.18 0.24 -0.05 0.01 -0.18 -0.03 -0.26 21 8 -0.29 0.02 -0.18 -0.24 -0.05 -0.01 -0.18 0.03 -0.26 22 1 0.05 -0.02 0.17 0.09 -0.24 -0.08 -0.09 -0.01 -0.12 23 1 0.05 0.02 0.17 -0.09 -0.24 0.08 -0.09 0.01 -0.12 7 8 9 A A A Frequencies -- 228.7625 241.9711 368.9793 Red. masses -- 1.8685 3.7736 3.2920 Frc consts -- 0.0576 0.1302 0.2641 IR Inten -- 0.0001 2.3130 4.4972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.03 0.22 0.00 0.07 0.07 0.00 0.12 2 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.21 0.01 0.22 3 6 0.04 -0.05 0.03 0.22 0.00 0.07 0.07 0.00 0.12 4 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.21 -0.01 0.22 5 6 -0.03 -0.01 0.01 0.08 0.00 -0.09 -0.11 0.02 -0.04 6 1 -0.08 -0.01 0.03 0.11 0.00 -0.11 -0.18 0.04 -0.08 7 6 0.03 -0.01 -0.01 0.08 0.00 -0.09 -0.11 -0.02 -0.04 8 1 0.08 -0.01 -0.03 0.11 0.00 -0.11 -0.18 -0.04 -0.08 9 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 10 1 0.31 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.00 0.25 11 1 0.41 0.22 -0.11 -0.22 0.01 -0.04 0.32 0.00 -0.14 12 6 -0.16 0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 13 1 -0.31 -0.14 -0.30 -0.16 0.01 -0.27 0.21 0.00 0.25 14 1 -0.41 0.22 0.11 -0.22 -0.02 -0.04 0.32 0.00 -0.14 15 6 0.02 0.02 0.01 -0.03 0.00 0.02 -0.08 -0.01 -0.14 16 6 -0.02 0.02 -0.01 -0.03 0.00 0.02 -0.08 0.01 -0.15 17 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.06 0.00 -0.03 18 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.06 19 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.06 20 8 0.00 0.00 0.05 -0.07 -0.02 0.06 -0.06 -0.04 0.07 21 8 0.00 0.00 -0.05 -0.07 0.02 0.06 -0.06 0.04 0.07 22 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.09 0.00 -0.16 23 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.09 0.00 -0.16 10 11 12 A A A Frequencies -- 394.9619 422.4450 543.4405 Red. masses -- 8.3589 5.8951 3.4837 Frc consts -- 0.7683 0.6198 0.6062 IR Inten -- 5.5026 0.1121 0.0142 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.10 0.07 0.00 0.10 0.21 -0.12 0.04 2 1 0.21 0.01 0.19 0.16 -0.04 0.19 0.48 -0.07 0.20 3 6 0.08 0.00 0.10 -0.07 0.00 -0.10 -0.21 -0.12 -0.04 4 1 0.21 -0.01 0.19 -0.16 -0.04 -0.19 -0.48 -0.07 -0.20 5 6 -0.07 0.01 -0.06 -0.02 -0.02 0.02 -0.01 -0.01 -0.13 6 1 -0.14 0.02 -0.11 0.07 -0.03 0.00 -0.03 -0.03 0.05 7 6 -0.07 -0.01 -0.06 0.02 -0.02 -0.02 0.01 -0.01 0.13 8 1 -0.14 -0.02 -0.11 -0.07 -0.03 0.00 0.03 -0.03 -0.05 9 6 0.06 0.00 -0.02 -0.03 -0.10 0.04 0.03 0.11 -0.13 10 1 0.11 0.00 0.11 -0.07 -0.06 -0.01 0.09 0.06 -0.05 11 1 0.17 0.01 -0.12 -0.08 -0.12 0.07 0.13 0.08 -0.25 12 6 0.06 0.00 -0.02 0.03 -0.10 -0.04 -0.03 0.11 0.13 13 1 0.11 0.00 0.11 0.07 -0.06 0.01 -0.09 0.06 0.05 14 1 0.17 -0.01 -0.12 0.08 -0.12 -0.07 -0.13 0.08 0.25 15 6 -0.18 0.02 0.06 0.25 -0.02 0.25 0.02 -0.01 -0.02 16 6 -0.18 -0.02 0.06 -0.25 -0.02 -0.25 -0.02 -0.01 0.02 17 8 -0.19 0.00 0.21 0.00 0.05 0.00 0.00 0.00 0.00 18 6 -0.08 0.03 0.08 -0.13 0.07 -0.14 -0.01 0.00 0.03 19 6 -0.08 -0.03 0.08 0.13 0.07 0.14 0.01 0.00 -0.03 20 8 0.23 0.21 -0.23 -0.02 0.05 0.13 0.00 0.02 -0.01 21 8 0.23 -0.21 -0.23 0.02 0.05 -0.13 0.00 0.02 0.01 22 1 -0.23 0.00 0.06 -0.21 -0.15 -0.34 0.02 0.04 0.07 23 1 -0.23 0.00 0.06 0.21 -0.15 0.34 -0.02 0.04 -0.07 13 14 15 A A A Frequencies -- 566.6466 592.9623 599.0934 Red. masses -- 3.8737 4.6732 6.8031 Frc consts -- 0.7328 0.9681 1.4386 IR Inten -- 0.6779 16.5050 1.0245 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.19 0.04 0.05 0.12 0.14 0.03 -0.17 2 1 0.17 -0.04 0.37 0.17 -0.01 0.26 0.05 -0.20 -0.07 3 6 -0.05 0.08 -0.19 -0.04 0.05 -0.12 0.14 -0.03 -0.17 4 1 -0.17 -0.04 -0.37 -0.17 -0.01 -0.26 0.05 0.20 -0.07 5 6 -0.12 0.05 0.03 -0.08 0.03 0.00 0.02 0.30 0.02 6 1 -0.01 0.05 -0.08 0.03 0.02 -0.03 0.07 0.28 0.11 7 6 0.12 0.05 -0.03 0.08 0.03 0.00 0.02 -0.30 0.02 8 1 0.01 0.05 0.08 -0.03 0.02 0.03 0.07 -0.28 0.11 9 6 -0.01 -0.12 0.09 -0.01 -0.05 0.03 -0.05 0.06 0.19 10 1 0.06 -0.12 0.26 0.05 -0.06 0.15 -0.11 -0.02 -0.04 11 1 0.16 -0.07 -0.06 0.11 -0.02 -0.08 -0.15 -0.12 0.20 12 6 0.01 -0.12 -0.09 0.01 -0.05 -0.03 -0.05 -0.06 0.19 13 1 -0.06 -0.12 -0.26 -0.05 -0.06 -0.15 -0.11 0.02 -0.04 14 1 -0.16 -0.07 0.06 -0.11 -0.02 0.08 -0.15 0.12 0.20 15 6 0.05 0.07 -0.07 -0.19 -0.09 0.03 -0.04 -0.04 -0.03 16 6 -0.05 0.07 0.07 0.19 -0.09 -0.03 -0.04 0.04 -0.03 17 8 0.00 -0.07 0.00 0.00 0.09 0.00 0.09 0.00 0.00 18 6 0.00 -0.06 0.09 0.18 0.10 -0.08 -0.07 0.14 -0.08 19 6 0.00 -0.06 -0.09 -0.18 0.10 0.08 -0.07 -0.14 -0.08 20 8 0.06 0.01 -0.09 -0.12 -0.06 0.09 -0.03 0.16 0.05 21 8 -0.06 0.01 0.09 0.12 -0.06 -0.09 -0.03 -0.16 0.05 22 1 -0.12 0.21 0.15 0.36 -0.24 -0.08 -0.01 -0.06 -0.10 23 1 0.12 0.21 -0.15 -0.36 -0.24 0.08 -0.01 0.06 -0.10 16 17 18 A A A Frequencies -- 620.1902 707.8429 712.8306 Red. masses -- 8.8672 8.7465 7.4177 Frc consts -- 2.0095 2.5820 2.2207 IR Inten -- 4.1274 39.8891 10.9406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.09 0.04 -0.03 0.00 0.03 -0.01 0.00 2 1 0.01 0.13 0.06 0.09 -0.02 0.02 -0.10 -0.02 -0.08 3 6 -0.10 0.01 0.09 -0.04 -0.03 0.00 0.03 0.01 0.00 4 1 0.01 -0.13 0.06 -0.09 -0.02 -0.02 -0.10 0.02 -0.08 5 6 0.01 -0.22 0.01 0.03 0.00 0.00 -0.01 0.06 -0.02 6 1 0.09 -0.23 0.01 -0.12 0.03 -0.07 -0.12 0.08 -0.08 7 6 0.01 0.22 0.01 -0.03 0.00 0.00 -0.01 -0.06 -0.02 8 1 0.09 0.23 0.01 0.12 0.03 0.07 -0.12 -0.08 -0.08 9 6 0.04 -0.04 -0.12 0.00 0.01 -0.01 -0.03 0.00 0.03 10 1 0.04 0.05 -0.02 -0.01 0.01 -0.07 0.02 -0.07 0.09 11 1 0.05 0.07 -0.09 -0.05 -0.01 0.03 0.03 0.03 -0.02 12 6 0.04 0.04 -0.12 0.00 0.01 0.01 -0.03 0.00 0.03 13 1 0.04 -0.05 -0.02 0.01 0.01 0.07 0.02 0.07 0.09 14 1 0.05 -0.07 -0.09 0.05 -0.01 -0.03 0.03 -0.03 -0.02 15 6 0.02 -0.04 0.06 -0.15 0.35 0.09 -0.08 0.01 -0.09 16 6 0.02 0.04 0.06 0.15 0.35 -0.09 -0.08 -0.01 -0.09 17 8 0.17 0.00 -0.12 0.00 -0.20 0.00 -0.09 0.00 -0.21 18 6 0.00 0.30 -0.05 0.01 -0.02 -0.33 0.33 0.07 0.32 19 6 0.00 -0.30 -0.05 -0.01 -0.02 0.33 0.33 -0.07 0.32 20 8 -0.10 0.31 0.08 0.13 -0.15 -0.02 -0.10 0.04 -0.06 21 8 -0.10 -0.31 0.08 -0.13 -0.15 0.02 -0.10 -0.04 -0.06 22 1 0.24 -0.17 -0.03 0.09 0.32 -0.14 -0.36 -0.01 -0.20 23 1 0.24 0.17 -0.03 -0.09 0.32 0.14 -0.36 0.01 -0.20 19 20 21 A A A Frequencies -- 744.7166 758.8315 825.5707 Red. masses -- 6.6926 1.1737 5.9621 Frc consts -- 2.1869 0.3982 2.3942 IR Inten -- 15.9702 56.2391 85.2443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 -0.05 0.01 -0.05 0.05 -0.03 0.01 2 1 -0.03 0.01 -0.12 0.37 -0.06 0.31 -0.10 -0.02 -0.10 3 6 -0.03 -0.04 0.04 -0.05 -0.01 -0.05 -0.05 -0.03 -0.01 4 1 0.03 0.01 0.12 0.37 0.06 0.31 0.10 -0.02 0.09 5 6 0.04 0.01 0.01 0.00 -0.03 0.00 0.01 0.06 0.00 6 1 -0.09 0.03 -0.02 0.38 -0.10 0.24 -0.32 0.12 -0.19 7 6 -0.04 0.01 -0.01 0.00 0.03 0.00 -0.01 0.06 0.00 8 1 0.09 0.03 0.02 0.38 0.10 0.24 0.32 0.12 0.19 9 6 0.03 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 0.00 10 1 -0.01 -0.02 -0.15 0.01 -0.01 0.06 -0.01 -0.02 -0.04 11 1 -0.06 0.01 0.11 0.03 0.00 -0.02 -0.02 -0.05 0.03 12 6 -0.03 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.02 0.00 13 1 0.01 -0.02 0.15 0.01 0.01 0.06 0.01 -0.02 0.04 14 1 0.06 0.01 -0.11 0.03 0.00 -0.02 0.02 -0.04 -0.02 15 6 0.11 0.10 0.21 0.00 -0.02 -0.01 -0.02 0.06 0.00 16 6 -0.11 0.10 -0.21 0.00 0.02 -0.01 0.02 0.06 0.00 17 8 0.00 -0.07 0.00 -0.01 0.00 0.00 0.00 0.46 0.00 18 6 0.35 0.04 0.20 0.01 0.00 0.01 -0.04 -0.18 0.03 19 6 -0.35 0.04 -0.20 0.01 0.00 0.01 0.04 -0.18 -0.03 20 8 -0.05 -0.06 -0.08 0.00 0.00 0.00 0.02 -0.16 0.00 21 8 0.05 -0.06 0.08 0.00 0.00 0.00 -0.02 -0.16 0.00 22 1 -0.30 0.10 -0.29 -0.16 0.00 -0.09 -0.35 0.06 -0.15 23 1 0.30 0.10 0.29 -0.16 0.00 -0.09 0.34 0.06 0.15 22 23 24 A A A Frequencies -- 834.7903 844.6577 865.2205 Red. masses -- 2.6362 1.4050 1.6936 Frc consts -- 1.0824 0.5906 0.7470 IR Inten -- 11.0625 4.9188 16.4868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 -0.02 0.01 0.03 -0.09 0.04 -0.01 2 1 0.00 -0.10 0.15 -0.05 0.03 -0.01 0.13 0.00 0.18 3 6 -0.05 0.00 0.03 -0.02 -0.01 0.03 0.09 0.04 0.01 4 1 0.00 0.10 0.15 -0.05 -0.03 -0.01 -0.13 0.00 -0.18 5 6 -0.01 0.13 0.07 -0.02 0.01 0.02 -0.02 -0.08 -0.02 6 1 0.02 0.11 0.27 -0.02 0.01 0.10 0.51 -0.18 0.26 7 6 -0.01 -0.13 0.07 -0.02 -0.01 0.02 0.02 -0.08 0.01 8 1 0.02 -0.11 0.27 -0.02 -0.01 0.10 -0.51 -0.18 -0.26 9 6 0.01 0.15 -0.15 0.09 0.07 -0.03 -0.03 0.03 -0.04 10 1 0.12 0.05 0.01 -0.14 0.37 -0.30 0.02 0.03 0.11 11 1 0.13 0.22 -0.24 -0.26 -0.24 0.17 0.07 0.04 -0.15 12 6 0.01 -0.15 -0.15 0.09 -0.07 -0.03 0.03 0.03 0.04 13 1 0.12 -0.05 0.01 -0.14 -0.37 -0.30 -0.02 0.03 -0.11 14 1 0.13 -0.22 -0.24 -0.26 0.24 0.17 -0.08 0.04 0.15 15 6 -0.03 0.02 0.02 0.03 -0.02 -0.02 0.04 0.04 0.02 16 6 -0.03 -0.02 0.02 0.03 0.02 -0.02 -0.04 0.04 -0.02 17 8 0.02 0.00 -0.03 -0.03 0.00 0.02 0.00 0.07 0.00 18 6 0.02 0.00 0.02 0.00 0.01 0.00 0.02 -0.02 0.00 19 6 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 -0.02 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 21 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 22 1 0.33 0.08 0.24 -0.21 -0.03 -0.16 0.05 0.11 0.07 23 1 0.33 -0.08 0.24 -0.21 0.03 -0.16 -0.05 0.11 -0.07 25 26 27 A A A Frequencies -- 866.3779 892.0331 912.5027 Red. masses -- 4.5713 1.2789 2.1642 Frc consts -- 2.0217 0.5996 1.0617 IR Inten -- 3.8148 16.8859 0.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.01 0.03 0.07 0.02 -0.04 2 1 -0.22 0.02 -0.15 -0.24 0.03 -0.17 0.14 0.20 -0.13 3 6 0.01 -0.01 0.02 0.03 -0.01 0.03 -0.06 0.02 0.05 4 1 -0.23 -0.02 -0.16 -0.24 -0.04 -0.17 -0.14 0.20 0.13 5 6 0.01 0.01 0.03 0.02 0.01 0.03 -0.01 -0.09 -0.08 6 1 0.15 -0.01 0.12 0.14 -0.01 0.11 -0.05 -0.08 -0.19 7 6 0.01 -0.02 0.03 0.02 -0.01 0.03 0.01 -0.09 0.08 8 1 0.14 0.01 0.11 0.14 0.01 0.11 0.05 -0.08 0.19 9 6 -0.05 0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.03 0.16 10 1 0.11 -0.17 0.18 0.07 -0.11 0.08 -0.09 0.21 0.18 11 1 0.19 0.22 -0.17 0.10 0.16 -0.09 -0.07 0.14 0.26 12 6 -0.04 -0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.03 -0.16 13 1 0.11 0.17 0.17 0.07 0.11 0.08 0.09 0.21 -0.18 14 1 0.19 -0.22 -0.17 0.10 -0.16 -0.09 0.07 0.14 -0.27 15 6 0.20 -0.03 -0.19 -0.01 -0.02 0.05 0.05 0.00 -0.01 16 6 0.20 0.03 -0.19 -0.01 0.02 0.05 -0.05 0.00 0.01 17 8 -0.23 0.00 0.22 0.05 0.00 -0.04 0.00 0.03 0.00 18 6 0.01 0.06 -0.01 -0.03 -0.01 -0.02 0.02 0.00 -0.02 19 6 0.01 -0.06 -0.01 -0.03 0.01 -0.02 -0.02 0.00 0.02 20 8 -0.04 0.05 0.04 0.02 -0.01 0.00 0.00 -0.02 0.00 21 8 -0.04 -0.05 0.04 0.02 0.01 0.00 0.00 -0.02 0.00 22 1 0.07 0.05 -0.24 -0.48 -0.13 -0.25 0.26 0.13 0.24 23 1 0.07 -0.05 -0.24 -0.47 0.13 -0.25 -0.26 0.13 -0.24 28 29 30 A A A Frequencies -- 964.5359 1000.8728 1003.6568 Red. masses -- 1.5551 1.3528 1.8889 Frc consts -- 0.8524 0.7985 1.1210 IR Inten -- 1.8298 1.9190 7.6448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.00 0.04 0.06 0.04 0.04 0.14 2 1 0.11 0.11 0.03 -0.23 0.10 -0.15 -0.53 0.12 -0.33 3 6 0.01 0.04 0.01 0.00 -0.04 0.06 -0.04 0.04 -0.14 4 1 -0.11 0.11 -0.03 -0.23 -0.10 -0.15 0.53 0.12 0.33 5 6 -0.01 -0.08 -0.04 -0.03 0.04 -0.06 0.01 -0.10 0.00 6 1 -0.03 -0.07 -0.14 0.52 -0.05 0.09 -0.04 -0.08 -0.10 7 6 0.01 -0.08 0.04 -0.03 -0.04 -0.06 -0.01 -0.10 0.00 8 1 0.03 -0.07 0.14 0.52 0.05 0.09 0.04 -0.08 0.10 9 6 -0.04 0.03 0.02 0.01 -0.05 0.01 -0.01 0.04 -0.08 10 1 -0.01 0.11 0.19 -0.02 0.00 -0.03 0.03 0.04 0.05 11 1 0.05 0.09 -0.05 -0.01 -0.18 -0.03 0.05 0.07 -0.12 12 6 0.04 0.03 -0.02 0.01 0.05 0.01 0.01 0.04 0.08 13 1 0.01 0.11 -0.19 -0.03 0.00 -0.03 -0.03 0.04 -0.05 14 1 -0.05 0.09 0.05 -0.01 0.18 -0.03 -0.05 0.07 0.12 15 6 -0.09 0.01 0.01 -0.02 -0.02 -0.01 0.02 0.00 0.01 16 6 0.09 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.00 -0.01 17 8 0.00 -0.03 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 18 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 0.01 0.00 -0.01 19 6 0.03 -0.01 -0.04 -0.01 0.01 0.02 -0.01 0.00 0.01 20 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.41 -0.21 -0.39 0.14 0.17 0.17 0.05 0.05 0.06 23 1 0.41 -0.21 0.39 0.14 -0.17 0.17 -0.05 0.05 -0.06 31 32 33 A A A Frequencies -- 1029.9322 1043.6338 1076.9759 Red. masses -- 2.5936 1.6707 2.0182 Frc consts -- 1.6210 1.0721 1.3792 IR Inten -- 7.2882 2.5470 19.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 -0.05 -0.09 0.06 0.03 0.01 0.00 0.01 2 1 -0.10 -0.03 -0.26 0.23 -0.02 0.32 -0.03 0.02 -0.04 3 6 0.11 0.09 -0.05 0.09 0.06 -0.03 -0.01 0.00 -0.01 4 1 -0.10 0.03 -0.26 -0.23 -0.02 -0.32 0.04 0.02 0.04 5 6 -0.06 -0.13 -0.04 0.03 -0.08 0.03 -0.03 0.00 -0.02 6 1 0.00 -0.18 0.33 -0.44 0.01 -0.28 0.10 -0.03 0.08 7 6 -0.06 0.13 -0.04 -0.03 -0.08 -0.03 0.03 0.00 0.02 8 1 0.00 0.18 0.33 0.44 0.01 0.28 -0.11 -0.03 -0.08 9 6 -0.03 0.14 0.06 0.06 0.03 -0.06 0.04 0.00 0.01 10 1 -0.03 0.29 0.23 0.02 0.03 -0.16 -0.01 0.03 -0.11 11 1 0.00 0.10 0.00 -0.06 0.03 0.06 -0.06 -0.02 0.11 12 6 -0.03 -0.14 0.06 -0.06 0.03 0.06 -0.04 0.00 -0.01 13 1 -0.03 -0.29 0.23 -0.02 0.03 0.16 0.02 0.03 0.10 14 1 0.00 -0.10 0.00 0.06 0.03 -0.06 0.06 -0.02 -0.10 15 6 -0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.05 -0.04 -0.13 16 6 -0.01 0.02 -0.01 -0.03 -0.02 0.01 -0.05 -0.04 0.13 17 8 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.07 0.06 -0.10 19 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.08 0.06 0.11 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 22 1 0.09 0.17 0.15 0.03 0.05 0.08 -0.63 0.14 0.05 23 1 0.09 -0.17 0.15 -0.03 0.05 -0.08 0.61 0.10 -0.03 34 35 36 A A A Frequencies -- 1077.7421 1081.9358 1129.2461 Red. masses -- 1.4513 1.9909 1.9036 Frc consts -- 0.9932 1.3731 1.4302 IR Inten -- 20.5081 0.1959 0.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 0.06 -0.05 0.10 0.03 2 1 0.05 0.00 0.04 -0.08 0.00 0.02 0.14 0.46 -0.07 3 6 -0.01 -0.01 -0.01 0.01 0.01 -0.06 -0.05 -0.10 0.03 4 1 0.05 0.00 0.04 0.08 0.00 -0.02 0.14 -0.46 -0.07 5 6 0.01 0.00 0.04 -0.08 -0.02 -0.06 0.06 0.00 -0.07 6 1 -0.15 0.03 -0.03 0.23 -0.08 0.10 0.05 0.04 -0.36 7 6 0.01 0.00 0.03 0.08 -0.02 0.06 0.06 0.00 -0.07 8 1 -0.15 -0.03 -0.03 -0.23 -0.08 -0.10 0.05 -0.04 -0.36 9 6 0.01 -0.02 -0.02 0.15 0.01 0.02 -0.02 0.12 0.06 10 1 0.02 -0.08 -0.05 -0.05 0.13 -0.39 0.00 0.12 0.11 11 1 -0.01 0.06 0.04 -0.23 -0.07 0.36 0.00 0.24 0.09 12 6 0.01 0.02 -0.02 -0.15 0.01 -0.02 -0.02 -0.12 0.06 13 1 0.02 0.08 -0.06 0.05 0.13 0.39 0.00 -0.12 0.11 14 1 -0.01 -0.06 0.05 0.23 -0.07 -0.36 0.00 -0.24 0.09 15 6 0.04 -0.08 -0.03 -0.05 0.02 0.03 0.01 0.00 0.00 16 6 0.04 0.08 -0.04 0.05 0.02 -0.03 0.01 0.00 0.00 17 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.05 -0.03 0.04 -0.04 -0.03 0.04 -0.01 0.00 0.00 19 6 -0.05 0.03 0.04 0.04 -0.03 -0.04 -0.01 0.00 0.00 20 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.24 0.57 0.21 0.08 -0.10 -0.11 -0.02 0.03 0.01 23 1 -0.27 -0.57 0.21 -0.08 -0.10 0.11 -0.02 -0.03 0.01 37 38 39 A A A Frequencies -- 1201.5106 1212.5497 1220.0294 Red. masses -- 1.2025 1.2183 2.8157 Frc consts -- 1.0228 1.0554 2.4693 IR Inten -- 0.7373 56.7129 197.6435 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 0.00 2 1 0.16 0.35 -0.15 0.16 0.40 -0.16 -0.09 -0.17 0.06 3 6 -0.03 0.03 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.00 4 1 -0.16 0.35 0.15 0.16 -0.40 -0.16 -0.09 0.17 0.06 5 6 -0.05 -0.03 0.05 -0.02 0.00 0.01 0.01 0.00 0.02 6 1 -0.28 -0.05 0.47 -0.16 -0.02 0.35 0.09 0.02 -0.25 7 6 0.05 -0.03 -0.05 -0.02 0.00 0.01 0.01 0.00 0.02 8 1 0.28 -0.05 -0.47 -0.16 0.02 0.35 0.09 -0.02 -0.25 9 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 10 1 0.01 -0.05 -0.04 0.05 -0.28 -0.20 -0.05 0.24 0.17 11 1 -0.01 -0.11 -0.04 -0.02 0.03 0.06 0.04 -0.01 -0.07 12 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 13 1 -0.01 -0.05 0.04 0.05 0.28 -0.20 -0.05 -0.24 0.17 14 1 0.01 -0.11 0.04 -0.02 -0.03 0.06 0.04 0.01 -0.07 15 6 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.07 -0.06 0.07 16 6 0.00 0.00 0.00 -0.04 0.02 0.02 -0.07 0.06 0.07 17 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.08 0.00 0.07 18 6 -0.01 0.00 0.00 0.05 0.02 -0.04 0.15 0.09 -0.16 19 6 0.01 0.00 0.00 0.05 -0.02 -0.04 0.15 -0.09 -0.16 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.02 21 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 0.02 22 1 0.01 -0.02 -0.01 0.01 0.03 0.04 -0.25 0.33 0.21 23 1 -0.01 -0.02 0.01 0.01 -0.03 0.04 -0.25 -0.33 0.21 40 41 42 A A A Frequencies -- 1254.5078 1301.2608 1314.1223 Red. masses -- 1.1117 1.0893 1.8453 Frc consts -- 1.0308 1.0867 1.8776 IR Inten -- 3.9733 1.8175 8.8351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.05 -0.06 0.05 2 1 -0.09 -0.21 0.07 -0.02 -0.04 0.00 -0.11 -0.20 0.10 3 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.05 0.06 0.05 4 1 -0.09 0.21 0.07 0.02 -0.04 0.00 -0.11 0.20 0.10 5 6 -0.04 -0.01 -0.02 0.02 0.00 0.01 0.05 -0.01 -0.10 6 1 0.14 -0.03 -0.10 0.00 0.01 -0.03 -0.06 -0.01 0.01 7 6 -0.04 0.01 -0.02 -0.02 0.00 -0.01 0.05 0.01 -0.10 8 1 0.14 0.03 -0.10 0.00 0.01 0.03 -0.06 0.01 0.01 9 6 0.04 0.01 0.01 0.05 0.00 0.01 -0.01 0.10 0.06 10 1 0.05 -0.18 -0.19 -0.08 0.44 0.16 0.08 -0.41 -0.28 11 1 -0.11 0.44 0.36 0.04 -0.47 -0.20 0.05 -0.28 -0.18 12 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.10 0.07 13 1 0.05 0.18 -0.19 0.08 0.44 -0.16 0.08 0.41 -0.28 14 1 -0.11 -0.44 0.36 -0.04 -0.47 0.20 0.05 0.28 -0.18 15 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.03 0.01 16 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 0.05 -0.02 0.00 -0.01 0.03 0.02 -0.13 0.10 0.06 23 1 0.05 0.02 0.00 0.01 0.03 -0.02 -0.13 -0.10 0.06 43 44 45 A A A Frequencies -- 1356.8212 1399.9967 1417.7730 Red. masses -- 1.6064 1.4034 1.4587 Frc consts -- 1.7424 1.6206 1.7276 IR Inten -- 0.9905 2.9189 1.0465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.06 0.00 2 1 0.02 0.02 0.00 -0.04 -0.12 0.04 0.22 0.42 -0.17 3 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.06 0.00 4 1 -0.02 0.02 0.00 0.04 -0.12 -0.04 -0.22 0.42 0.17 5 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.05 0.02 0.10 6 1 0.00 0.00 0.02 -0.08 0.02 0.17 0.25 0.04 -0.38 7 6 0.01 0.00 0.00 0.00 0.02 0.00 0.05 0.02 -0.10 8 1 0.00 0.00 -0.02 0.08 0.02 -0.17 -0.25 0.04 0.38 9 6 0.00 0.00 0.00 0.02 -0.09 -0.09 0.02 -0.01 -0.06 10 1 0.01 -0.03 -0.01 -0.06 0.39 0.27 0.02 0.09 0.05 11 1 -0.01 0.02 0.02 -0.06 0.38 0.22 -0.04 0.06 0.05 12 6 0.00 0.00 0.00 -0.02 -0.09 0.09 -0.02 -0.01 0.06 13 1 -0.01 -0.03 0.01 0.06 0.39 -0.27 -0.02 0.09 -0.05 14 1 0.01 0.02 -0.02 0.06 0.38 -0.23 0.04 0.06 -0.05 15 6 -0.09 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.09 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 0.59 0.26 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.24 0.59 -0.26 0.00 0.00 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1423.8130 1485.6822 1541.7012 Red. masses -- 2.8825 1.8643 2.7035 Frc consts -- 3.4429 2.4245 3.7860 IR Inten -- 24.1301 6.1153 9.2187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.01 0.04 -0.04 -0.04 0.05 0.23 -0.03 2 1 0.08 0.11 -0.04 0.15 0.17 -0.14 -0.20 -0.24 0.14 3 6 -0.02 0.06 0.01 0.04 0.04 -0.04 0.06 -0.24 -0.04 4 1 0.08 -0.11 -0.04 0.15 -0.17 -0.14 -0.21 0.27 0.14 5 6 0.00 0.05 -0.05 -0.09 -0.02 0.13 -0.02 -0.07 0.01 6 1 0.00 0.02 0.22 0.28 -0.02 -0.44 -0.15 -0.07 0.12 7 6 0.00 -0.05 -0.05 -0.09 0.02 0.13 -0.02 0.07 0.02 8 1 0.00 -0.02 0.22 0.28 0.02 -0.44 -0.14 0.07 0.11 9 6 0.01 -0.06 -0.01 0.01 0.05 -0.02 0.00 0.04 -0.03 10 1 -0.06 0.20 0.11 0.08 -0.21 -0.12 0.16 -0.19 0.19 11 1 -0.02 0.24 0.16 -0.03 -0.18 -0.08 -0.21 -0.20 0.11 12 6 0.01 0.06 -0.01 0.01 -0.05 -0.02 0.01 -0.05 -0.03 13 1 -0.06 -0.19 0.11 0.08 0.21 -0.12 0.20 0.22 0.25 14 1 -0.02 -0.24 0.16 -0.03 0.18 -0.08 -0.26 0.24 0.14 15 6 0.05 0.26 0.00 0.01 0.07 -0.01 0.00 0.10 -0.01 16 6 0.05 -0.26 0.00 0.01 -0.07 -0.01 0.00 -0.10 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 -0.02 0.03 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 21 8 -0.02 -0.03 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 22 1 -0.33 0.20 0.23 -0.06 0.04 0.06 -0.04 0.04 0.10 23 1 -0.34 -0.20 0.23 -0.06 -0.04 0.06 -0.04 -0.04 0.10 49 50 51 A A A Frequencies -- 1541.8396 1570.6360 1586.4515 Red. masses -- 1.2333 1.2617 2.4214 Frc consts -- 1.7274 1.8338 3.5907 IR Inten -- 19.2221 5.8854 8.7011 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 -0.07 0.02 0.12 0.09 -0.11 2 1 -0.05 -0.17 0.03 0.06 0.07 -0.03 -0.09 -0.37 0.04 3 6 -0.04 0.02 0.04 -0.02 0.07 0.02 -0.12 0.09 0.11 4 1 0.03 -0.15 -0.02 0.06 -0.07 -0.03 0.09 -0.37 -0.04 5 6 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.10 -0.06 0.12 6 1 0.02 -0.03 -0.05 0.01 0.03 -0.01 0.10 -0.08 -0.19 7 6 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.10 -0.06 -0.12 8 1 -0.03 -0.02 0.06 0.01 -0.03 -0.01 -0.10 -0.08 0.19 9 6 0.01 0.04 -0.04 0.01 0.01 -0.05 0.01 -0.01 0.00 10 1 0.25 -0.24 0.36 0.22 -0.16 0.43 -0.13 0.07 -0.35 11 1 -0.35 -0.24 0.22 -0.34 -0.18 0.26 0.22 0.12 -0.17 12 6 -0.01 0.04 0.04 0.01 -0.01 -0.05 -0.01 -0.01 0.00 13 1 -0.23 -0.22 -0.35 0.22 0.16 0.43 0.13 0.07 0.35 14 1 0.33 -0.23 -0.22 -0.34 0.18 0.26 -0.22 0.12 0.17 15 6 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.01 0.00 23 1 0.00 -0.01 0.01 0.01 0.01 -0.03 0.01 0.01 0.00 52 53 54 A A A Frequencies -- 1758.3023 1820.5931 3030.6436 Red. masses -- 12.3838 12.2880 1.0725 Frc consts -- 22.5575 23.9970 5.8039 IR Inten -- 488.2000 244.5909 12.1868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.05 -0.01 -0.01 -0.03 0.00 -0.02 0.00 -0.01 0.00 7 6 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.05 -0.01 0.01 -0.03 0.00 -0.02 0.00 -0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 10 1 0.01 0.02 0.04 0.01 -0.04 -0.03 0.12 0.04 -0.02 11 1 -0.03 -0.01 0.03 0.01 -0.02 -0.02 -0.48 0.21 -0.45 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 13 1 -0.01 0.02 -0.04 0.01 0.04 -0.03 -0.12 0.04 0.02 14 1 0.03 -0.01 -0.03 0.01 0.02 -0.02 0.48 0.21 0.45 15 6 -0.03 -0.07 0.04 0.04 0.05 -0.03 0.00 0.00 0.00 16 6 0.03 -0.07 -0.04 0.04 -0.05 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 18 6 -0.24 0.49 0.18 -0.21 0.53 0.16 0.00 0.00 0.00 19 6 0.24 0.49 -0.18 -0.21 -0.53 0.16 0.00 0.00 0.00 20 8 0.12 -0.33 -0.09 0.11 -0.31 -0.08 0.00 0.00 0.00 21 8 -0.12 -0.33 0.09 0.11 0.31 -0.08 0.00 0.00 0.00 22 1 -0.04 0.14 0.07 -0.06 0.14 0.03 0.00 0.00 0.00 23 1 0.04 0.14 -0.07 -0.06 -0.14 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3048.9797 3104.6825 3118.8153 Red. masses -- 1.0694 1.0891 1.0921 Frc consts -- 5.8572 6.1851 6.2586 IR Inten -- 28.0487 3.0133 7.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.04 0.00 9 6 -0.02 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 10 1 -0.17 -0.06 0.04 0.63 0.25 -0.22 0.59 0.24 -0.20 11 1 0.47 -0.20 0.44 0.07 -0.04 0.08 0.11 -0.06 0.12 12 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 13 1 -0.17 0.06 0.04 -0.60 0.24 0.20 0.62 -0.25 -0.21 14 1 0.47 0.21 0.44 -0.06 -0.04 -0.08 0.11 0.06 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 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 -- 3182.7908 3192.7307 3203.3397 Red. masses -- 1.0848 1.0881 1.0931 Frc consts -- 6.4747 6.5349 6.6088 IR Inten -- 0.3345 4.0716 15.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.02 0.02 0.02 0.02 -0.01 -0.02 2 1 -0.31 0.30 0.43 0.21 -0.21 -0.29 -0.18 0.17 0.25 3 6 -0.03 -0.03 0.04 -0.02 -0.02 0.02 -0.02 -0.01 0.02 4 1 0.31 0.30 -0.43 0.21 0.21 -0.29 0.18 0.17 -0.25 5 6 0.00 0.03 0.00 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 6 1 -0.04 -0.35 -0.04 0.07 0.56 0.06 0.08 0.60 0.06 7 6 0.00 0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 8 1 0.04 -0.35 0.04 0.07 -0.56 0.06 -0.08 0.60 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.02 0.01 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 3214.2965 3283.0521 3298.5872 Red. masses -- 1.0990 1.0900 1.0992 Frc consts -- 6.6901 6.9220 7.0467 IR Inten -- 17.7443 0.5419 0.0789 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.29 0.28 0.40 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.29 -0.28 0.40 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.41 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.41 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 16 6 0.00 0.00 0.00 0.02 0.03 -0.05 -0.02 -0.04 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.21 -0.40 0.52 0.21 0.42 -0.54 23 1 0.00 0.00 0.00 0.22 -0.42 -0.55 0.20 -0.40 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1541.527832102.862772757.96245 X 1.00000 0.00000 -0.00006 Y 0.00000 1.00000 0.00000 Z 0.00006 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) 0.05619 0.04119 0.03141 Rotational constants (GHZ): 1.17075 0.85823 0.65437 1 imaginary frequencies ignored. Zero-point vibrational energy 476536.5 (Joules/Mol) 113.89495 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.88 157.06 198.23 225.39 257.48 (Kelvin) 329.14 348.14 530.88 568.26 607.80 781.89 815.28 853.14 861.96 892.31 1018.43 1025.60 1071.48 1091.79 1187.81 1201.08 1215.27 1244.86 1246.52 1283.44 1312.89 1387.75 1440.03 1444.04 1481.84 1501.55 1549.53 1550.63 1556.66 1624.73 1728.70 1744.59 1755.35 1804.95 1872.22 1890.73 1952.16 2014.28 2039.86 2048.55 2137.56 2218.16 2218.36 2259.79 2282.55 2529.80 2619.42 4360.41 4386.80 4466.94 4487.27 4579.32 4593.62 4608.89 4624.65 4723.57 4745.93 Zero-point correction= 0.181503 (Hartree/Particle) Thermal correction to Energy= 0.191846 Thermal correction to Enthalpy= 0.192790 Thermal correction to Gibbs Free Energy= 0.145181 Sum of electronic and zero-point Energies= -612.309478 Sum of electronic and thermal Energies= -612.299136 Sum of electronic and thermal Enthalpies= -612.298192 Sum of electronic and thermal Free Energies= -612.345800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.385 40.712 100.201 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.570 Vibrational 118.607 34.750 28.193 Vibration 1 0.595 1.978 4.847 Vibration 2 0.606 1.942 3.284 Vibration 3 0.614 1.916 2.835 Vibration 4 0.620 1.895 2.590 Vibration 5 0.629 1.868 2.339 Vibration 6 0.651 1.797 1.889 Vibration 7 0.658 1.776 1.788 Vibration 8 0.741 1.536 1.084 Vibration 9 0.762 1.481 0.981 Vibration 10 0.785 1.421 0.884 Vibration 11 0.899 1.154 0.558 Vibration 12 0.923 1.103 0.511 Vibration 13 0.951 1.047 0.462 Vibration 14 0.957 1.034 0.451 Vibration 15 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.166513D-66 -66.778553 -153.763300 Total V=0 0.509246D+17 16.706927 38.469122 Vib (Bot) 0.166575D-80 -80.778390 -185.999117 Vib (Bot) 1 0.419625D+01 0.622861 1.434191 Vib (Bot) 2 0.187656D+01 0.273362 0.629440 Vib (Bot) 3 0.147675D+01 0.169306 0.389840 Vib (Bot) 4 0.129185D+01 0.111214 0.256079 Vib (Bot) 5 0.112274D+01 0.050281 0.115775 Vib (Bot) 6 0.861438D+00 -0.064776 -0.149152 Vib (Bot) 7 0.809618D+00 -0.091720 -0.211193 Vib (Bot) 8 0.493756D+00 -0.306488 -0.705714 Vib (Bot) 9 0.452933D+00 -0.343966 -0.792012 Vib (Bot) 10 0.414872D+00 -0.382085 -0.879784 Vib (Bot) 11 0.290591D+00 -0.536718 -1.235838 Vib (Bot) 12 0.272506D+00 -0.564623 -1.300093 Vib (Bot) 13 0.253641D+00 -0.595781 -1.371836 Vib (Bot) 14 0.249475D+00 -0.602972 -1.388395 Vib (Bot) 15 0.235753D+00 -0.627544 -1.444972 Vib (V=0) 0.509436D+03 2.707090 6.233305 Vib (V=0) 1 0.472593D+01 0.674488 1.553065 Vib (V=0) 2 0.244203D+01 0.387751 0.892829 Vib (V=0) 3 0.205909D+01 0.313676 0.722266 Vib (V=0) 4 0.188524D+01 0.275366 0.634055 Vib (V=0) 5 0.172905D+01 0.237806 0.547570 Vib (V=0) 6 0.149603D+01 0.174940 0.402815 Vib (V=0) 7 0.145157D+01 0.161837 0.372644 Vib (V=0) 8 0.120271D+01 0.080159 0.184574 Vib (V=0) 9 0.117465D+01 0.069907 0.160967 Vib (V=0) 10 0.114971D+01 0.060587 0.139507 Vib (V=0) 11 0.107831D+01 0.032744 0.075396 Vib (V=0) 12 0.106944D+01 0.029156 0.067133 Vib (V=0) 13 0.106065D+01 0.025574 0.058886 Vib (V=0) 14 0.105878D+01 0.024807 0.057120 Vib (V=0) 15 0.105279D+01 0.022343 0.051446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.107034D+07 6.029522 13.883487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000951 -0.000073107 -0.000018987 2 1 -0.000018396 0.000016567 0.000018948 3 6 0.000000776 0.000073613 -0.000019110 4 1 -0.000018383 -0.000016610 0.000018878 5 6 0.000028335 0.000055120 -0.000010772 6 1 -0.000005818 -0.000022832 -0.000001151 7 6 0.000030099 -0.000055717 -0.000010055 8 1 -0.000005882 0.000023001 -0.000001243 9 6 -0.000073138 -0.000063219 0.000024982 10 1 0.000060632 0.000029759 -0.000020777 11 1 0.000010838 -0.000003240 -0.000007245 12 6 -0.000023842 0.000047978 0.000010899 13 1 0.000007845 -0.000012860 -0.000006467 14 1 0.000015364 0.000001606 -0.000008445 15 6 0.000002383 -0.000057750 -0.000013400 16 6 -0.000014526 0.000031763 0.000031649 17 8 0.000049120 -0.000000304 -0.000047340 18 6 -0.000061042 0.000090218 0.000065106 19 6 -0.000062390 -0.000092071 0.000063157 20 8 0.000037967 -0.000077165 -0.000029088 21 8 0.000038169 0.000077613 -0.000029014 22 1 0.000008201 0.000015294 -0.000027309 23 1 -0.000007263 0.000012341 0.000016784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092071 RMS 0.000038503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091125 RMS 0.000015220 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02430 0.00136 0.00257 0.00483 0.01047 Eigenvalues --- 0.01372 0.01393 0.01526 0.01722 0.01783 Eigenvalues --- 0.02130 0.02394 0.02701 0.02936 0.03299 Eigenvalues --- 0.03526 0.03963 0.03971 0.04181 0.04198 Eigenvalues --- 0.04429 0.04765 0.05096 0.05339 0.06139 Eigenvalues --- 0.06361 0.07445 0.07692 0.08425 0.09180 Eigenvalues --- 0.09642 0.10598 0.11161 0.12208 0.12235 Eigenvalues --- 0.12826 0.14706 0.17838 0.18191 0.23108 Eigenvalues --- 0.23559 0.24570 0.25349 0.25546 0.28021 Eigenvalues --- 0.28684 0.32662 0.32905 0.33160 0.34334 Eigenvalues --- 0.34485 0.34718 0.35974 0.36099 0.36120 Eigenvalues --- 0.36131 0.38026 0.38145 0.40367 0.41529 Eigenvalues --- 0.44532 0.80680 0.81392 Eigenvalue 1 is -2.43D-02 should be greater than 0.000000 Eigenvector: R8 R11 D67 D69 D9 1 0.56014 0.56012 -0.14821 0.14820 0.13717 D12 D19 D35 D6 D15 1 -0.13717 -0.13029 0.13028 0.12848 -0.12848 Angle between quadratic step and forces= 46.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05316 -0.00003 0.00000 -0.00009 -0.00009 2.05307 R2 2.65431 0.00004 0.00000 0.00011 0.00011 2.65442 R3 2.64184 -0.00002 0.00000 -0.00007 -0.00007 2.64177 R4 2.05316 -0.00003 0.00000 -0.00009 -0.00009 2.05307 R5 2.64184 -0.00002 0.00000 -0.00007 -0.00007 2.64177 R6 2.05394 0.00002 0.00000 0.00007 0.00007 2.05401 R7 2.87109 0.00000 0.00000 0.00000 0.00000 2.87109 R8 4.32790 0.00000 0.00000 -0.00003 -0.00003 4.32787 R9 2.05394 0.00002 0.00000 0.00007 0.00007 2.05401 R10 2.87109 0.00000 0.00000 0.00000 0.00000 2.87109 R11 4.32790 0.00000 0.00000 -0.00003 -0.00003 4.32787 R12 2.06671 -0.00007 0.00000 -0.00021 -0.00021 2.06650 R13 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R14 2.95326 0.00003 0.00000 0.00014 0.00014 2.95340 R15 2.06654 -0.00001 0.00000 -0.00004 -0.00004 2.06650 R16 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R17 2.65922 0.00004 0.00000 0.00010 0.00010 2.65932 R18 2.78923 0.00000 0.00000 0.00004 0.00004 2.78927 R19 2.03778 -0.00002 0.00000 -0.00005 -0.00005 2.03772 R20 2.78923 0.00000 0.00000 0.00004 0.00004 2.78927 R21 2.03763 0.00003 0.00000 0.00009 0.00009 2.03772 R22 2.71100 -0.00001 0.00000 -0.00007 -0.00007 2.71093 R23 2.71100 -0.00001 0.00000 -0.00007 -0.00007 2.71093 R24 2.31059 -0.00009 0.00000 -0.00012 -0.00012 2.31047 R25 2.31059 -0.00009 0.00000 -0.00012 -0.00012 2.31047 A1 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A2 2.09813 0.00000 0.00000 0.00004 0.00004 2.09817 A3 2.06971 0.00000 0.00000 -0.00004 -0.00004 2.06967 A4 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A5 2.06971 0.00000 0.00000 -0.00004 -0.00004 2.06967 A6 2.09813 0.00000 0.00000 0.00004 0.00004 2.09817 A7 2.09093 0.00000 0.00000 -0.00001 -0.00001 2.09092 A8 2.08155 0.00001 0.00000 0.00009 0.00009 2.08164 A9 1.65556 0.00000 0.00000 0.00004 0.00004 1.65559 A10 2.02691 0.00000 0.00000 -0.00008 -0.00008 2.02683 A11 1.71005 0.00000 0.00000 -0.00004 -0.00004 1.71001 A12 1.73153 0.00000 0.00000 -0.00001 -0.00001 1.73152 A13 2.09093 0.00000 0.00000 -0.00001 -0.00001 2.09092 A14 2.08155 0.00001 0.00000 0.00009 0.00009 2.08164 A15 1.65556 0.00000 0.00000 0.00004 0.00004 1.65559 A16 2.02691 0.00000 0.00000 -0.00008 -0.00008 2.02683 A17 1.71005 0.00000 0.00000 -0.00004 -0.00004 1.71001 A18 1.73153 0.00000 0.00000 -0.00001 -0.00001 1.73152 A19 1.93599 0.00001 0.00000 0.00006 0.00006 1.93605 A20 1.86028 -0.00001 0.00000 -0.00007 -0.00007 1.86022 A21 1.96947 0.00000 0.00000 -0.00005 -0.00005 1.96943 A22 1.84193 0.00000 0.00000 0.00009 0.00009 1.84202 A23 1.94582 0.00000 0.00000 -0.00003 -0.00003 1.94579 A24 1.90353 0.00000 0.00000 0.00000 0.00000 1.90352 A25 1.96947 0.00000 0.00000 -0.00005 -0.00005 1.96943 A26 1.93599 0.00001 0.00000 0.00006 0.00006 1.93605 A27 1.86028 -0.00001 0.00000 -0.00007 -0.00007 1.86022 A28 1.94585 0.00000 0.00000 -0.00006 -0.00006 1.94579 A29 1.90353 0.00000 0.00000 0.00000 0.00000 1.90352 A30 1.84188 0.00001 0.00000 0.00014 0.00014 1.84202 A31 1.86659 0.00000 0.00000 -0.00002 -0.00002 1.86657 A32 1.72543 0.00000 0.00000 0.00004 0.00004 1.72547 A33 1.58393 0.00000 0.00000 -0.00002 -0.00002 1.58390 A34 1.88695 0.00000 0.00000 0.00000 0.00000 1.88695 A35 2.19473 0.00000 0.00000 -0.00002 -0.00002 2.19471 A36 2.08425 0.00000 0.00000 0.00003 0.00003 2.08428 A37 1.86659 0.00000 0.00000 -0.00003 -0.00003 1.86657 A38 1.72543 0.00000 0.00000 0.00004 0.00004 1.72547 A39 1.58388 0.00000 0.00000 0.00002 0.00002 1.58390 A40 1.88695 0.00000 0.00000 0.00000 0.00000 1.88695 A41 2.19478 0.00000 0.00000 -0.00007 -0.00007 2.19471 A42 2.08423 0.00000 0.00000 0.00006 0.00006 2.08428 A43 1.88944 0.00004 0.00000 0.00015 0.00015 1.88959 A44 1.87720 -0.00002 0.00000 -0.00007 -0.00007 1.87712 A45 2.28733 -0.00001 0.00000 -0.00004 -0.00004 2.28729 A46 2.11828 0.00003 0.00000 0.00011 0.00011 2.11839 A47 1.87720 -0.00002 0.00000 -0.00007 -0.00007 1.87712 A48 2.28733 -0.00001 0.00000 -0.00004 -0.00004 2.28729 A49 2.11828 0.00003 0.00000 0.00011 0.00011 2.11839 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90517 0.00000 0.00000 0.00001 0.00001 2.90517 D3 -2.90517 0.00000 0.00000 -0.00001 -0.00001 -2.90517 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.05902 0.00000 0.00000 -0.00001 -0.00001 0.05901 D6 2.75600 0.00000 0.00000 -0.00001 -0.00001 2.75599 D7 -1.72253 0.00000 0.00000 0.00002 0.00002 -1.72252 D8 2.96314 0.00000 0.00000 -0.00001 -0.00001 2.96313 D9 -0.62306 0.00000 0.00000 -0.00001 -0.00001 -0.62307 D10 1.18159 0.00000 0.00000 0.00002 0.00002 1.18161 D11 -2.96314 0.00000 0.00000 0.00001 0.00001 -2.96313 D12 0.62306 0.00000 0.00000 0.00001 0.00001 0.62307 D13 -1.18159 0.00000 0.00000 -0.00002 -0.00002 -1.18161 D14 -0.05902 0.00000 0.00000 0.00001 0.00001 -0.05901 D15 -2.75600 0.00000 0.00000 0.00001 0.00001 -2.75599 D16 1.72253 0.00000 0.00000 -0.00002 -0.00002 1.72252 D17 2.78720 0.00000 0.00000 -0.00002 -0.00002 2.78717 D18 -1.49938 0.00000 0.00000 0.00008 0.00008 -1.49930 D19 0.58957 0.00000 0.00000 0.00001 0.00001 0.58957 D20 -0.78314 0.00000 0.00000 0.00000 0.00000 -0.78314 D21 1.21347 0.00000 0.00000 0.00010 0.00010 1.21357 D22 -2.98077 0.00000 0.00000 0.00002 0.00002 -2.98074 D23 1.02609 0.00000 0.00000 -0.00008 -0.00008 1.02601 D24 3.02270 0.00000 0.00000 0.00002 0.00002 3.02272 D25 -1.17154 0.00000 0.00000 -0.00005 -0.00005 -1.17159 D26 -1.01469 0.00000 0.00000 -0.00003 -0.00003 -1.01472 D27 -2.97145 0.00000 0.00000 -0.00004 -0.00004 -2.97149 D28 1.21825 0.00000 0.00000 -0.00007 -0.00007 1.21818 D29 -3.12715 0.00000 0.00000 -0.00003 -0.00003 -3.12718 D30 1.19927 0.00000 0.00000 -0.00003 -0.00003 1.19924 D31 -0.89422 0.00000 0.00000 -0.00006 -0.00006 -0.89428 D32 1.09220 0.00000 0.00000 0.00007 0.00007 1.09227 D33 -0.86456 0.00000 0.00000 0.00006 0.00006 -0.86450 D34 -2.95805 0.00000 0.00000 0.00003 0.00003 -2.95802 D35 -0.58957 0.00000 0.00000 -0.00001 -0.00001 -0.58957 D36 -2.78724 0.00000 0.00000 0.00007 0.00007 -2.78717 D37 1.49938 0.00000 0.00000 -0.00008 -0.00008 1.49930 D38 2.98077 0.00000 0.00000 -0.00002 -0.00002 2.98074 D39 0.78309 0.00000 0.00000 0.00005 0.00005 0.78314 D40 -1.21347 0.00000 0.00000 -0.00010 -0.00010 -1.21357 D41 1.17154 0.00000 0.00000 0.00005 0.00005 1.17159 D42 -1.02614 0.00001 0.00000 0.00013 0.00013 -1.02601 D43 -3.02270 0.00000 0.00000 -0.00002 -0.00002 -3.02272 D44 1.01469 0.00000 0.00000 0.00003 0.00003 1.01472 D45 2.97145 0.00000 0.00000 0.00004 0.00004 2.97149 D46 -1.21829 0.00000 0.00000 0.00010 0.00010 -1.21818 D47 3.12715 0.00000 0.00000 0.00003 0.00003 3.12718 D48 -1.19927 0.00000 0.00000 0.00003 0.00003 -1.19924 D49 0.89418 0.00000 0.00000 0.00010 0.00010 0.89428 D50 -1.09220 0.00000 0.00000 -0.00007 -0.00007 -1.09227 D51 0.86456 0.00000 0.00000 -0.00006 -0.00006 0.86450 D52 2.95801 0.00000 0.00000 0.00000 0.00000 2.95802 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.19237 0.00000 0.00000 -0.00001 -0.00001 2.19235 D55 -2.06383 0.00001 0.00000 0.00011 0.00011 -2.06371 D56 -2.19233 0.00000 0.00000 -0.00002 -0.00002 -2.19235 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.02703 0.00000 0.00000 0.00009 0.00009 2.02712 D59 2.06383 -0.00001 0.00000 -0.00012 -0.00012 2.06371 D60 -2.02699 0.00000 0.00000 -0.00013 -0.00013 -2.02712 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.84325 0.00000 0.00000 -0.00003 -0.00003 -1.84328 D64 1.80929 0.00000 0.00000 -0.00002 -0.00002 1.80927 D65 1.84325 0.00000 0.00000 0.00003 0.00003 1.84328 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.63065 0.00000 0.00000 0.00001 0.00001 -2.63064 D68 -1.80933 0.00000 0.00000 0.00006 0.00006 -1.80927 D69 2.63061 0.00000 0.00000 0.00003 0.00003 2.63064 D70 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D71 1.87308 0.00000 0.00000 0.00000 0.00000 1.87308 D72 -1.23830 0.00000 0.00000 -0.00006 -0.00006 -1.23836 D73 -0.06748 0.00000 0.00000 0.00001 0.00001 -0.06747 D74 3.10433 0.00000 0.00000 -0.00005 -0.00005 3.10428 D75 -2.73597 0.00000 0.00000 0.00000 0.00000 -2.73597 D76 0.43584 0.00000 0.00000 -0.00006 -0.00006 0.43578 D77 -1.87308 0.00000 0.00000 0.00000 0.00000 -1.87308 D78 1.23830 0.00000 0.00000 0.00006 0.00006 1.23836 D79 0.06748 0.00000 0.00000 -0.00001 -0.00001 0.06747 D80 -3.10433 0.00000 0.00000 0.00005 0.00005 -3.10428 D81 2.73603 0.00000 0.00000 -0.00006 -0.00006 2.73597 D82 -0.43578 0.00000 0.00000 0.00000 0.00000 -0.43578 D83 -0.10959 0.00000 0.00000 0.00001 0.00001 -0.10959 D84 3.05869 0.00000 0.00000 -0.00004 -0.00004 3.05864 D85 0.10959 0.00000 0.00000 -0.00001 -0.00001 0.10959 D86 -3.05869 0.00000 0.00000 0.00004 0.00004 -3.05864 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.961308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4046 -DE/DX = 0.0 ! ! R3 R(1,5) 1.398 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R5 R(3,7) 1.398 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5193 -DE/DX = 0.0 ! ! R8 R(5,15) 2.2902 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5193 -DE/DX = 0.0 ! ! R11 R(7,16) 2.2902 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0937 -DE/DX = -0.0001 ! ! R13 R(9,11) 1.0988 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5628 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0936 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0988 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4072 -DE/DX = 0.0 ! ! R18 R(15,19) 1.476 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0783 -DE/DX = 0.0 ! ! R20 R(16,18) 1.476 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0783 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4346 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4346 -DE/DX = 0.0 ! ! R24 R(18,20) 1.2227 -DE/DX = -0.0001 ! ! R25 R(19,21) 1.2227 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.7845 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.214 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5855 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7845 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.5855 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.214 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.8013 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.2641 -DE/DX = 0.0 ! ! A9 A(1,5,15) 94.8564 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.1333 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.9788 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.2095 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.8013 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.2641 -DE/DX = 0.0 ! ! A15 A(3,7,16) 94.8564 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.1333 -DE/DX = 0.0 ! ! A17 A(8,7,16) 97.9788 -DE/DX = 0.0 ! ! A18 A(12,7,16) 99.2095 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.9239 -DE/DX = 0.0 ! ! A20 A(5,9,11) 106.5863 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8426 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.5346 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4873 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0642 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8426 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.9242 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.5863 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.4891 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0642 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.5322 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.9477 -DE/DX = 0.0 ! ! A32 A(5,15,19) 98.86 -DE/DX = 0.0 ! ! A33 A(5,15,23) 90.7524 -DE/DX = 0.0 ! ! A34 A(16,15,19) 108.114 -DE/DX = 0.0 ! ! A35 A(16,15,23) 125.7485 -DE/DX = 0.0 ! ! A36 A(19,15,23) 119.419 -DE/DX = 0.0 ! ! A37 A(7,16,15) 106.9477 -DE/DX = 0.0 ! ! A38 A(7,16,18) 98.86 -DE/DX = 0.0 ! ! A39 A(7,16,22) 90.7496 -DE/DX = 0.0 ! ! A40 A(15,16,18) 108.114 -DE/DX = 0.0 ! ! A41 A(15,16,22) 125.7514 -DE/DX = 0.0 ! ! A42 A(18,16,22) 119.4175 -DE/DX = 0.0 ! ! A43 A(18,17,19) 108.2568 -DE/DX = 0.0 ! ! A44 A(16,18,17) 107.5554 -DE/DX = 0.0 ! ! A45 A(16,18,20) 131.0543 -DE/DX = 0.0 ! ! A46 A(17,18,20) 121.3682 -DE/DX = 0.0 ! ! A47 A(15,19,17) 107.5554 -DE/DX = 0.0 ! ! A48 A(15,19,21) 131.0543 -DE/DX = 0.0 ! ! A49 A(17,19,21) 121.3682 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 166.4537 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -166.4537 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.3816 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 157.9072 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -98.6939 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.7754 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -35.6989 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 67.7 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.7754 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) 35.6989 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -67.7 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -3.3816 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) -157.9072 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 98.6939 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 159.6946 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -85.9083 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) 33.7797 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -44.8705 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 69.5266 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -170.7854 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) 58.7906 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) 173.1877 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) -67.1243 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -58.1373 -DE/DX = 0.0 ! ! D27 D(1,5,15,19) -170.2513 -DE/DX = 0.0 ! ! D28 D(1,5,15,23) 69.8006 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -179.1728 -DE/DX = 0.0 ! ! D30 D(6,5,15,19) 68.7132 -DE/DX = 0.0 ! ! D31 D(6,5,15,23) -51.2348 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 62.5785 -DE/DX = 0.0 ! ! D33 D(9,5,15,19) -49.5355 -DE/DX = 0.0 ! ! D34 D(9,5,15,23) -169.4836 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) -33.7797 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -159.6973 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 85.9083 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 170.7854 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 44.8678 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -69.5266 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) 67.1243 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) -58.7933 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) -173.1877 -DE/DX = 0.0 ! ! D44 D(3,7,16,15) 58.1373 -DE/DX = 0.0 ! ! D45 D(3,7,16,18) 170.2513 -DE/DX = 0.0 ! ! D46 D(3,7,16,22) -69.8026 -DE/DX = 0.0 ! ! D47 D(8,7,16,15) 179.1728 -DE/DX = 0.0 ! ! D48 D(8,7,16,18) -68.7132 -DE/DX = 0.0 ! ! D49 D(8,7,16,22) 51.2328 -DE/DX = 0.0 ! ! D50 D(12,7,16,15) -62.5785 -DE/DX = 0.0 ! ! D51 D(12,7,16,18) 49.5355 -DE/DX = 0.0 ! ! D52 D(12,7,16,22) 169.4815 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 125.6133 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -118.2486 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -125.6114 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0019 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.14 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 118.2486 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.1381 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(5,15,16,7) 0.0 -DE/DX = 0.0 ! ! D63 D(5,15,16,18) -105.6104 -DE/DX = 0.0 ! ! D64 D(5,15,16,22) 103.6647 -DE/DX = 0.0 ! ! D65 D(19,15,16,7) 105.6104 -DE/DX = 0.0 ! ! D66 D(19,15,16,18) 0.0 -DE/DX = 0.0 ! ! D67 D(19,15,16,22) -150.7249 -DE/DX = 0.0 ! ! D68 D(23,15,16,7) -103.667 -DE/DX = 0.0 ! ! D69 D(23,15,16,18) 150.7226 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) -0.0023 -DE/DX = 0.0 ! ! D71 D(5,15,19,17) 107.3193 -DE/DX = 0.0 ! ! D72 D(5,15,19,21) -70.9491 -DE/DX = 0.0 ! ! D73 D(16,15,19,17) -3.8666 -DE/DX = 0.0 ! ! D74 D(16,15,19,21) 177.865 -DE/DX = 0.0 ! ! D75 D(23,15,19,17) -156.7595 -DE/DX = 0.0 ! ! D76 D(23,15,19,21) 24.972 -DE/DX = 0.0 ! ! D77 D(7,16,18,17) -107.3193 -DE/DX = 0.0 ! ! D78 D(7,16,18,20) 70.9491 -DE/DX = 0.0 ! ! D79 D(15,16,18,17) 3.8666 -DE/DX = 0.0 ! ! D80 D(15,16,18,20) -177.865 -DE/DX = 0.0 ! ! D81 D(22,16,18,17) 156.7631 -DE/DX = 0.0 ! ! D82 D(22,16,18,20) -24.9685 -DE/DX = 0.0 ! ! D83 D(19,17,18,16) -6.2793 -DE/DX = 0.0 ! ! D84 D(19,17,18,20) 175.2499 -DE/DX = 0.0 ! ! D85 D(18,17,19,15) 6.2793 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -175.2499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G|C10H10O3|HT1010|01-No v-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq||Title Card Required||0,1|C,2.33649382,-0.7023035,-0.69880324|H, 2.88739307,-1.24200436,-1.4641033|C,2.3364959,0.70229661,-0.69880324|H ,2.88739674,1.24199583,-1.4641033|C,1.40589276,-1.37120218,0.10179682| H,1.27379117,-2.44470207,-0.00540319|C,1.40589681,1.37119803,0.1017968 2|H,1.27379838,2.4446983,-0.00540319|C,1.02549361,-0.78140157,1.449296 92|H,0.06829294,-1.18200019,1.79479694|H,1.77239314,-1.1403027,2.17089 697|C,1.02549591,0.78139855,1.44929692|H,0.06839643,1.18199999,1.79479 694|H,1.7723965,1.14029747,2.17089697|C,-0.41420639,-0.70359944,-1.117 50327|C,-0.41420431,0.70360066,-1.11750327|O,-2.05450548,0.00000303,0. 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 11:58:28 2013.