Entering Link 1 = C:\G09W\l1.exe PID= 4876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Buta_ALF_Trans_freq.chk --------------------------- # freq hf/3-21g opt=noeigen --------------------------- 1/11=1,18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.42805 1.41246 0.49413 H -0.12358 1.04373 1.45221 H -0.35713 2.47842 0.38103 C -1.29383 0.69722 -0.29061 H -1.8294 1.20621 -1.07072 C -1.2937 -0.69732 -0.29071 H -1.82919 -1.20628 -1.0709 C -0.42792 -1.41255 0.49398 H -0.12353 -1.04389 1.45211 H -0.35692 -2.4785 0.38076 C 1.52972 0.68803 -0.23051 C 1.52987 -0.68785 -0.23018 H 1.42369 1.22281 -1.1521 H 2.03762 1.22118 0.55098 H 2.03778 -1.22049 0.55166 H 1.42413 -1.22306 -1.1516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.37 estimate D2E/DX2 ! ! R4 R(1,11) 2.2097 estimate D2E/DX2 ! ! R5 R(1,13) 2.4849 estimate D2E/DX2 ! ! R6 R(1,14) 2.4737 estimate D2E/DX2 ! ! R7 R(2,11) 2.3857 estimate D2E/DX2 ! ! R8 R(3,11) 2.672 estimate D2E/DX2 ! ! R9 R(4,5) 1.0745 estimate D2E/DX2 ! ! R10 R(4,6) 1.3945 estimate D2E/DX2 ! ! R11 R(4,11) 2.8242 estimate D2E/DX2 ! ! R12 R(6,7) 1.0745 estimate D2E/DX2 ! ! R13 R(6,8) 1.37 estimate D2E/DX2 ! ! R14 R(6,12) 2.8242 estimate D2E/DX2 ! ! R15 R(8,9) 1.0708 estimate D2E/DX2 ! ! R16 R(8,10) 1.0743 estimate D2E/DX2 ! ! R17 R(8,12) 2.2096 estimate D2E/DX2 ! ! R18 R(8,15) 2.4738 estimate D2E/DX2 ! ! R19 R(8,16) 2.4847 estimate D2E/DX2 ! ! R20 R(9,12) 2.3855 estimate D2E/DX2 ! ! R21 R(10,12) 2.672 estimate D2E/DX2 ! ! R22 R(11,12) 1.3759 estimate D2E/DX2 ! ! R23 R(11,13) 1.0708 estimate D2E/DX2 ! ! R24 R(11,14) 1.0738 estimate D2E/DX2 ! ! R25 R(12,15) 1.0738 estimate D2E/DX2 ! ! R26 R(12,16) 1.0708 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.6517 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.8254 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.7681 estimate D2E/DX2 ! ! A4 A(2,1,14) 70.6945 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.9628 estimate D2E/DX2 ! ! A6 A(3,1,13) 87.5235 estimate D2E/DX2 ! ! A7 A(3,1,14) 90.7646 estimate D2E/DX2 ! ! A8 A(4,1,13) 92.9582 estimate D2E/DX2 ! ! A9 A(4,1,14) 127.0622 estimate D2E/DX2 ! ! A10 A(13,1,14) 42.8253 estimate D2E/DX2 ! ! A11 A(1,4,5) 118.9177 estimate D2E/DX2 ! ! A12 A(1,4,6) 121.4699 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.2756 estimate D2E/DX2 ! ! A14 A(5,4,11) 121.0194 estimate D2E/DX2 ! ! A15 A(6,4,11) 89.8087 estimate D2E/DX2 ! ! A16 A(4,6,7) 118.2743 estimate D2E/DX2 ! ! A17 A(4,6,8) 121.4723 estimate D2E/DX2 ! ! A18 A(4,6,12) 89.8129 estimate D2E/DX2 ! ! A19 A(7,6,8) 118.9177 estimate D2E/DX2 ! ! A20 A(7,6,12) 121.0243 estimate D2E/DX2 ! ! A21 A(6,8,9) 120.8248 estimate D2E/DX2 ! ! A22 A(6,8,10) 119.9613 estimate D2E/DX2 ! ! A23 A(6,8,15) 127.0639 estimate D2E/DX2 ! ! A24 A(6,8,16) 92.9751 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.6538 estimate D2E/DX2 ! ! A26 A(9,8,15) 70.675 estimate D2E/DX2 ! ! A27 A(9,8,16) 110.7601 estimate D2E/DX2 ! ! A28 A(10,8,15) 90.7802 estimate D2E/DX2 ! ! A29 A(10,8,16) 87.513 estimate D2E/DX2 ! ! A30 A(15,8,16) 42.828 estimate D2E/DX2 ! ! A31 A(1,11,12) 109.139 estimate D2E/DX2 ! ! A32 A(2,11,3) 41.3486 estimate D2E/DX2 ! ! A33 A(2,11,4) 47.2873 estimate D2E/DX2 ! ! A34 A(2,11,12) 98.5695 estimate D2E/DX2 ! ! A35 A(2,11,13) 117.6446 estimate D2E/DX2 ! ! A36 A(2,11,14) 74.9545 estimate D2E/DX2 ! ! A37 A(3,11,4) 45.3079 estimate D2E/DX2 ! ! A38 A(3,11,12) 132.0729 estimate D2E/DX2 ! ! A39 A(3,11,13) 78.0191 estimate D2E/DX2 ! ! A40 A(3,11,14) 80.4882 estimate D2E/DX2 ! ! A41 A(4,11,12) 90.193 estimate D2E/DX2 ! ! A42 A(4,11,13) 83.1694 estimate D2E/DX2 ! ! A43 A(4,11,14) 119.1293 estimate D2E/DX2 ! ! A44 A(12,11,13) 119.9767 estimate D2E/DX2 ! ! A45 A(12,11,14) 119.7557 estimate D2E/DX2 ! ! A46 A(13,11,14) 115.1676 estimate D2E/DX2 ! ! A47 A(6,12,9) 47.287 estimate D2E/DX2 ! ! A48 A(6,12,10) 45.3068 estimate D2E/DX2 ! ! A49 A(6,12,11) 90.1854 estimate D2E/DX2 ! ! A50 A(6,12,15) 119.1339 estimate D2E/DX2 ! ! A51 A(6,12,16) 83.175 estimate D2E/DX2 ! ! A52 A(8,12,11) 109.1443 estimate D2E/DX2 ! ! A53 A(9,12,10) 41.3501 estimate D2E/DX2 ! ! A54 A(9,12,11) 98.5887 estimate D2E/DX2 ! ! A55 A(9,12,15) 74.949 estimate D2E/DX2 ! ! A56 A(9,12,16) 117.632 estimate D2E/DX2 ! ! A57 A(10,12,11) 132.0767 estimate D2E/DX2 ! ! A58 A(10,12,15) 80.5086 estimate D2E/DX2 ! ! A59 A(10,12,16) 77.9987 estimate D2E/DX2 ! ! A60 A(11,12,15) 119.754 estimate D2E/DX2 ! ! A61 A(11,12,16) 119.9737 estimate D2E/DX2 ! ! A62 A(15,12,16) 115.171 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 160.081 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -33.3494 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 5.3052 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 171.8748 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -83.5401 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 83.0295 estimate D2E/DX2 ! ! D7 D(14,1,4,5) -111.7401 estimate D2E/DX2 ! ! D8 D(14,1,4,6) 54.8295 estimate D2E/DX2 ! ! D9 D(1,4,6,7) -166.6526 estimate D2E/DX2 ! ! D10 D(1,4,6,8) 0.0056 estimate D2E/DX2 ! ! D11 D(1,4,6,12) -40.9574 estimate D2E/DX2 ! ! D12 D(5,4,6,7) 0.0004 estimate D2E/DX2 ! ! D13 D(5,4,6,8) 166.6585 estimate D2E/DX2 ! ! D14 D(5,4,6,12) 125.6955 estimate D2E/DX2 ! ! D15 D(11,4,6,7) -125.6866 estimate D2E/DX2 ! ! D16 D(11,4,6,8) 40.9715 estimate D2E/DX2 ! ! D17 D(11,4,6,12) 0.0085 estimate D2E/DX2 ! ! D18 D(5,4,11,2) 135.0446 estimate D2E/DX2 ! ! D19 D(5,4,11,3) 76.6372 estimate D2E/DX2 ! ! D20 D(5,4,11,12) -123.4365 estimate D2E/DX2 ! ! D21 D(5,4,11,13) -3.2499 estimate D2E/DX2 ! ! D22 D(5,4,11,14) 111.8103 estimate D2E/DX2 ! ! D23 D(6,4,11,2) -101.5363 estimate D2E/DX2 ! ! D24 D(6,4,11,3) -159.9437 estimate D2E/DX2 ! ! D25 D(6,4,11,12) -0.0174 estimate D2E/DX2 ! ! D26 D(6,4,11,13) 120.1692 estimate D2E/DX2 ! ! D27 D(6,4,11,14) -124.7707 estimate D2E/DX2 ! ! D28 D(4,6,8,9) 33.343 estimate D2E/DX2 ! ! D29 D(4,6,8,10) -171.8804 estimate D2E/DX2 ! ! D30 D(4,6,8,15) -54.8096 estimate D2E/DX2 ! ! D31 D(4,6,8,16) -83.0376 estimate D2E/DX2 ! ! D32 D(7,6,8,9) -160.0823 estimate D2E/DX2 ! ! D33 D(7,6,8,10) -5.3057 estimate D2E/DX2 ! ! D34 D(7,6,8,15) 111.7651 estimate D2E/DX2 ! ! D35 D(7,6,8,16) 83.5371 estimate D2E/DX2 ! ! D36 D(4,6,12,9) 101.5349 estimate D2E/DX2 ! ! D37 D(4,6,12,10) 159.9453 estimate D2E/DX2 ! ! D38 D(4,6,12,11) -0.0174 estimate D2E/DX2 ! ! D39 D(4,6,12,15) 124.7303 estimate D2E/DX2 ! ! D40 D(4,6,12,16) -120.2018 estimate D2E/DX2 ! ! D41 D(7,6,12,9) -135.0427 estimate D2E/DX2 ! ! D42 D(7,6,12,10) -76.6323 estimate D2E/DX2 ! ! D43 D(7,6,12,11) 123.4049 estimate D2E/DX2 ! ! D44 D(7,6,12,15) -111.8473 estimate D2E/DX2 ! ! D45 D(7,6,12,16) 3.2206 estimate D2E/DX2 ! ! D46 D(1,11,12,6) 21.5444 estimate D2E/DX2 ! ! D47 D(1,11,12,8) 0.0226 estimate D2E/DX2 ! ! D48 D(1,11,12,9) -25.1779 estimate D2E/DX2 ! ! D49 D(1,11,12,10) 2.3877 estimate D2E/DX2 ! ! D50 D(1,11,12,15) -102.6939 estimate D2E/DX2 ! ! D51 D(1,11,12,16) 103.7672 estimate D2E/DX2 ! ! D52 D(2,11,12,6) 46.7354 estimate D2E/DX2 ! ! D53 D(2,11,12,8) 25.2136 estimate D2E/DX2 ! ! D54 D(2,11,12,9) 0.0131 estimate D2E/DX2 ! ! D55 D(2,11,12,10) 27.5788 estimate D2E/DX2 ! ! D56 D(2,11,12,15) -77.5029 estimate D2E/DX2 ! ! D57 D(2,11,12,16) 128.9583 estimate D2E/DX2 ! ! D58 D(3,11,12,6) 19.1992 estimate D2E/DX2 ! ! D59 D(3,11,12,8) -2.3226 estimate D2E/DX2 ! ! D60 D(3,11,12,9) -27.5231 estimate D2E/DX2 ! ! D61 D(3,11,12,10) 0.0426 estimate D2E/DX2 ! ! D62 D(3,11,12,15) -105.0391 estimate D2E/DX2 ! ! D63 D(3,11,12,16) 101.4221 estimate D2E/DX2 ! ! D64 D(4,11,12,6) 0.0086 estimate D2E/DX2 ! ! D65 D(4,11,12,8) -21.5132 estimate D2E/DX2 ! ! D66 D(4,11,12,9) -46.7137 estimate D2E/DX2 ! ! D67 D(4,11,12,10) -19.148 estimate D2E/DX2 ! ! D68 D(4,11,12,15) -124.2297 estimate D2E/DX2 ! ! D69 D(4,11,12,16) 82.2315 estimate D2E/DX2 ! ! D70 D(13,11,12,6) -82.212 estimate D2E/DX2 ! ! D71 D(13,11,12,8) -103.7338 estimate D2E/DX2 ! ! D72 D(13,11,12,9) -128.9343 estimate D2E/DX2 ! ! D73 D(13,11,12,10) -101.3686 estimate D2E/DX2 ! ! D74 D(13,11,12,15) 153.5497 estimate D2E/DX2 ! ! D75 D(13,11,12,16) 0.0109 estimate D2E/DX2 ! ! D76 D(14,11,12,6) 124.2472 estimate D2E/DX2 ! ! D77 D(14,11,12,8) 102.7254 estimate D2E/DX2 ! ! D78 D(14,11,12,9) 77.5249 estimate D2E/DX2 ! ! D79 D(14,11,12,10) 105.0906 estimate D2E/DX2 ! ! D80 D(14,11,12,15) 0.009 estimate D2E/DX2 ! ! D81 D(14,11,12,16) -153.5299 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428052 1.412456 0.494126 2 1 0 -0.123584 1.043733 1.452214 3 1 0 -0.357132 2.478420 0.381031 4 6 0 -1.293825 0.697216 -0.290612 5 1 0 -1.829397 1.206214 -1.070720 6 6 0 -1.293703 -0.697318 -0.290709 7 1 0 -1.829187 -1.206279 -1.070900 8 6 0 -0.427918 -1.412551 0.493982 9 1 0 -0.123525 -1.043889 1.452110 10 1 0 -0.356918 -2.478497 0.380759 11 6 0 1.529717 0.688030 -0.230509 12 6 0 1.529869 -0.687854 -0.230185 13 1 0 1.423692 1.222808 -1.152096 14 1 0 2.037621 1.221177 0.550985 15 1 0 2.037778 -1.220495 0.551655 16 1 0 1.424131 -1.223064 -1.151600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.370017 2.127671 2.121600 0.000000 5 H 2.110699 3.049819 2.427685 1.074470 0.000000 6 C 2.411734 2.727310 3.378418 1.394534 2.125751 7 H 3.357120 3.786521 4.225169 2.125736 2.412493 8 C 2.825006 2.654084 3.893253 2.411742 3.357136 9 H 2.654072 2.087623 3.688962 2.727294 3.786508 10 H 3.893254 3.688980 4.956917 3.378415 4.225172 11 C 2.209694 2.385683 2.672017 2.824196 3.501159 12 C 2.961314 2.926220 3.736261 3.145682 3.946981 13 H 2.484949 3.034561 2.664277 2.898845 3.254149 14 H 2.473734 2.348298 2.710052 3.475824 4.193325 15 H 3.607777 3.257180 4.409838 3.935303 4.845210 16 H 3.617313 3.783337 4.384385 3.437449 4.061203 6 7 8 9 10 6 C 0.000000 7 H 1.074468 0.000000 8 C 1.369993 2.110677 0.000000 9 H 2.127639 3.049792 1.070783 0.000000 10 H 2.121564 2.427638 1.074291 1.805649 0.000000 11 C 3.145554 3.946758 2.961361 2.926425 3.736299 12 C 2.824236 3.501260 2.209645 2.385496 2.672007 13 H 3.437021 4.060577 3.617064 3.783344 4.384048 14 H 3.935326 4.845127 3.608137 3.257776 4.410259 15 H 3.475926 4.193603 2.473837 2.348029 2.710414 16 H 2.898994 3.254362 2.484740 3.034246 2.663902 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070771 2.124106 0.000000 14 H 1.073753 2.124250 1.810357 0.000000 15 H 2.124235 1.073756 3.041316 2.441672 0.000000 16 H 2.124108 1.070811 2.445872 3.041295 1.810428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428052 -1.412456 0.494126 2 1 0 0.123584 -1.043733 1.452214 3 1 0 0.357132 -2.478420 0.381031 4 6 0 1.293825 -0.697216 -0.290612 5 1 0 1.829397 -1.206214 -1.070720 6 6 0 1.293703 0.697318 -0.290709 7 1 0 1.829187 1.206279 -1.070900 8 6 0 0.427918 1.412551 0.493982 9 1 0 0.123525 1.043889 1.452110 10 1 0 0.356918 2.478497 0.380759 11 6 0 -1.529717 -0.688030 -0.230509 12 6 0 -1.529869 0.687854 -0.230185 13 1 0 -1.423692 -1.222808 -1.152096 14 1 0 -2.037620 -1.221177 0.550985 15 1 0 -2.037778 1.220495 0.551655 16 1 0 -1.424131 1.223064 -1.151600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452704 3.6238638 2.3544384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5503249328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208560 A.U. after 12 cycles Convg = 0.6712D-08 -V/T = 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16235 -11.16211 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09750 -1.01489 -0.97892 -0.84875 Alpha occ. eigenvalues -- -0.79316 -0.71239 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51452 -0.50038 -0.48111 Alpha occ. eigenvalues -- -0.47756 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14240 0.17295 0.26626 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60224 0.66367 0.83945 0.88186 0.92841 Alpha virt. eigenvalues -- 0.97469 1.00368 1.00718 1.02724 1.06611 Alpha virt. eigenvalues -- 1.08580 1.08636 1.10663 1.12706 1.18701 Alpha virt. eigenvalues -- 1.20793 1.30191 1.31989 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37296 1.38083 1.39957 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47230 1.52610 1.57278 1.63114 1.67556 Alpha virt. eigenvalues -- 1.78616 1.88038 1.92903 2.21311 2.29891 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307943 0.400320 0.391031 0.464877 -0.038989 -0.101926 2 H 0.400320 0.464867 -0.024175 -0.053645 0.001903 0.000358 3 H 0.391031 -0.024175 0.470319 -0.046104 -0.002545 0.003347 4 C 0.464877 -0.053645 -0.046104 5.237707 0.406080 0.426704 5 H -0.038989 0.001903 -0.002545 0.406080 0.451157 -0.038907 6 C -0.101926 0.000358 0.003347 0.426704 -0.038907 5.237725 7 H 0.002419 0.000042 -0.000044 -0.038908 -0.001632 0.406080 8 C -0.029670 -0.000047 0.000194 -0.101919 0.002419 0.464871 9 H -0.000047 0.004265 -0.000035 0.000358 0.000042 -0.053648 10 H 0.000194 -0.000035 -0.000001 0.003347 -0.000044 -0.046108 11 C 0.057101 -0.018147 -0.005127 -0.028682 0.000678 -0.023487 12 C -0.016151 -0.004679 0.000407 -0.023478 -0.000030 -0.028681 13 H -0.010051 0.000590 -0.000222 -0.003433 0.000067 0.000717 14 H -0.010768 -0.001611 -0.000034 0.000490 -0.000006 0.000116 15 H 0.001089 0.000160 -0.000009 0.000116 0.000001 0.000491 16 H 0.000841 0.000012 -0.000011 0.000716 0.000006 -0.003436 7 8 9 10 11 12 1 C 0.002419 -0.029670 -0.000047 0.000194 0.057101 -0.016151 2 H 0.000042 -0.000047 0.004265 -0.000035 -0.018147 -0.004679 3 H -0.000044 0.000194 -0.000035 -0.000001 -0.005127 0.000407 4 C -0.038908 -0.101919 0.000358 0.003347 -0.028682 -0.023478 5 H -0.001632 0.002419 0.000042 -0.000044 0.000678 -0.000030 6 C 0.406080 0.464871 -0.053648 -0.046108 -0.023487 -0.028681 7 H 0.451158 -0.038991 0.001903 -0.002545 -0.000030 0.000678 8 C -0.038991 5.307971 0.400326 0.391036 -0.016149 0.057079 9 H 0.001903 0.400326 0.464853 -0.024171 -0.004676 -0.018153 10 H -0.002545 0.391036 -0.024171 0.470315 0.000407 -0.005128 11 C -0.000030 -0.016149 -0.004676 0.000407 5.343523 0.439515 12 C 0.000678 0.057079 -0.018153 -0.005128 0.439515 5.343568 13 H 0.000006 0.000840 0.000012 -0.000011 0.396624 -0.046146 14 H 0.000001 0.001089 0.000160 -0.000009 0.392404 -0.049500 15 H -0.000006 -0.010766 -0.001611 -0.000034 -0.049503 0.392405 16 H 0.000067 -0.010059 0.000590 -0.000223 -0.046149 0.396627 13 14 15 16 1 C -0.010051 -0.010768 0.001089 0.000841 2 H 0.000590 -0.001611 0.000160 0.000012 3 H -0.000222 -0.000034 -0.000009 -0.000011 4 C -0.003433 0.000490 0.000116 0.000716 5 H 0.000067 -0.000006 0.000001 0.000006 6 C 0.000717 0.000116 0.000491 -0.003436 7 H 0.000006 0.000001 -0.000006 0.000067 8 C 0.000840 0.001089 -0.010766 -0.010059 9 H 0.000012 0.000160 -0.001611 0.000590 10 H -0.000011 -0.000009 -0.000034 -0.000223 11 C 0.396624 0.392404 -0.049503 -0.046149 12 C -0.046146 -0.049500 0.392405 0.396627 13 H 0.461719 -0.024576 0.002164 -0.002517 14 H -0.024576 0.478587 -0.002414 0.002164 15 H 0.002164 -0.002414 0.478593 -0.024572 16 H -0.002517 0.002164 -0.024572 0.461722 Mulliken atomic charges: 1 1 C -0.418213 2 H 0.229822 3 H 0.213008 4 C -0.244226 5 H 0.219801 6 C -0.244216 7 H 0.219801 8 C -0.418225 9 H 0.229832 10 H 0.213008 11 C -0.438301 12 C -0.438335 13 H 0.224216 14 H 0.213909 15 H 0.213897 16 H 0.224222 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024617 4 C -0.024425 6 C -0.024415 8 C 0.024616 11 C -0.000176 12 C -0.000216 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5716 Y= -0.0001 Z= 0.0647 Tot= 0.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8787 ZZ= -37.4489 XY= -0.0003 XZ= -3.1319 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7097 ZZ= 1.1396 XY= -0.0003 XZ= -3.1319 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5884 YYY= -0.0006 ZZZ= 0.4236 XYY= -1.5824 XXY= -0.0012 XXZ= -2.4924 XZZ= -1.1431 YZZ= 0.0003 YYZ= -1.1545 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1869 YYYY= -301.8684 ZZZZ= -99.5537 XXXY= -0.0008 XXXZ= -20.6236 YYYX= -0.0004 YYYZ= -0.0041 ZZZX= -4.3659 ZZZY= 0.0011 XXYY= -119.1906 XXZZ= -80.2064 YYZZ= -69.6705 XXYZ= -0.0002 YYXZ= -5.4950 ZZXY= -0.0007 N-N= 2.275503249328D+02 E-N=-9.934009520210D+02 KE= 2.311839514618D+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 -0.000038926 -0.000007522 -0.000014183 2 1 0.000004834 -0.000003106 -0.000006810 3 1 0.000000838 -0.000000119 -0.000003647 4 6 0.000018869 -0.000037010 0.000027670 5 1 0.000007527 -0.000003188 -0.000004436 6 6 -0.000010476 0.000045771 0.000020016 7 1 0.000005915 0.000001469 -0.000004707 8 6 -0.000029850 0.000003125 -0.000002087 9 1 -0.000001091 -0.000000642 0.000000411 10 1 0.000006506 0.000002003 -0.000001450 11 6 0.000017594 -0.000050773 0.000014284 12 6 0.000021355 0.000043057 -0.000032992 13 1 -0.000005281 0.000008697 -0.000014689 14 1 -0.000000055 0.000002625 0.000007787 15 1 0.000000254 -0.000005370 0.000000482 16 1 0.000001987 0.000000983 0.000014351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050773 RMS 0.000017784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050955 RMS 0.000006041 Search for a local minimum. Step number 1 out of a maximum of 100 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 --- 0.01834 0.02393 0.02684 0.03017 0.03160 Eigenvalues --- 0.03672 0.03772 0.04309 0.04570 0.04898 Eigenvalues --- 0.05004 0.05401 0.05589 0.05779 0.06072 Eigenvalues --- 0.06256 0.06367 0.07024 0.07636 0.08359 Eigenvalues --- 0.09274 0.09803 0.10240 0.12464 0.13131 Eigenvalues --- 0.13277 0.13337 0.16857 0.27565 0.27748 Eigenvalues --- 0.30393 0.30422 0.31070 0.31320 0.31993 Eigenvalues --- 0.32171 0.36671 0.36671 0.37863 0.39434 Eigenvalues --- 0.43125 0.48572 RFO step: Lambda=-2.31951214D-08 EMin= 1.83424212D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002517 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 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.58896 -0.00002 0.00000 -0.00006 -0.00006 2.58889 R4 4.17572 0.00000 0.00000 0.00010 0.00010 4.17582 R5 4.69587 0.00001 0.00000 0.00007 0.00007 4.69594 R6 4.67468 0.00001 0.00000 0.00009 0.00009 4.67477 R7 4.50829 0.00000 0.00000 0.00000 0.00000 4.50829 R8 5.04938 0.00000 0.00000 0.00005 0.00005 5.04943 R9 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03045 R10 2.63529 -0.00005 0.00000 -0.00011 -0.00011 2.63517 R11 5.33696 -0.00001 0.00000 0.00007 0.00007 5.33703 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.58891 -0.00001 0.00000 -0.00002 -0.00002 2.58889 R14 5.33703 0.00000 0.00000 0.00013 0.00013 5.33716 R15 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R16 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R17 4.17562 0.00001 0.00000 0.00015 0.00015 4.17578 R18 4.67488 0.00001 0.00000 0.00012 0.00012 4.67499 R19 4.69548 0.00000 0.00000 0.00011 0.00011 4.69559 R20 4.50793 0.00000 0.00000 0.00013 0.00013 4.50807 R21 5.04936 0.00000 0.00000 0.00005 0.00005 5.04941 R22 2.60004 -0.00004 0.00000 -0.00008 -0.00008 2.59997 R23 2.02346 0.00001 0.00000 0.00005 0.00005 2.02351 R24 2.02910 0.00000 0.00000 0.00001 0.00001 2.02911 R25 2.02911 0.00000 0.00000 0.00001 0.00001 2.02911 R26 2.02354 -0.00001 0.00000 -0.00004 -0.00004 2.02350 A1 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 A2 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A3 1.93327 0.00000 0.00000 -0.00004 -0.00004 1.93323 A4 1.23385 0.00000 0.00000 -0.00004 -0.00004 1.23381 A5 2.09375 0.00000 0.00000 0.00002 0.00002 2.09376 A6 1.52757 0.00000 0.00000 -0.00003 -0.00003 1.52755 A7 1.58414 0.00000 0.00000 -0.00001 -0.00001 1.58413 A8 1.62243 0.00000 0.00000 0.00001 0.00001 1.62244 A9 2.21765 0.00000 0.00000 0.00000 0.00000 2.21766 A10 0.74744 0.00000 0.00000 0.00000 0.00000 0.74745 A11 2.07551 0.00000 0.00000 0.00000 0.00000 2.07550 A12 2.12005 0.00000 0.00000 0.00003 0.00003 2.12008 A13 2.06430 0.00000 0.00000 -0.00004 -0.00004 2.06426 A14 2.11219 0.00000 0.00000 -0.00005 -0.00005 2.11214 A15 1.56746 0.00000 0.00000 0.00002 0.00002 1.56748 A16 2.06428 0.00000 0.00000 -0.00003 -0.00003 2.06425 A17 2.12009 0.00000 0.00000 0.00001 0.00001 2.12010 A18 1.56753 0.00000 0.00000 -0.00002 -0.00002 1.56752 A19 2.07551 0.00000 0.00000 0.00000 0.00000 2.07550 A20 2.11227 0.00000 0.00000 -0.00005 -0.00005 2.11222 A21 2.10879 0.00000 0.00000 0.00000 0.00000 2.10879 A22 2.09372 0.00000 0.00000 0.00002 0.00002 2.09374 A23 2.21768 0.00000 0.00000 -0.00001 -0.00001 2.21768 A24 1.62272 0.00000 0.00000 0.00002 0.00002 1.62274 A25 2.00109 0.00000 0.00000 0.00000 0.00000 2.00109 A26 1.23351 0.00000 0.00000 0.00000 0.00000 1.23351 A27 1.93313 0.00000 0.00000 -0.00002 -0.00002 1.93310 A28 1.58441 0.00000 0.00000 -0.00004 -0.00004 1.58437 A29 1.52739 0.00000 0.00000 -0.00005 -0.00005 1.52734 A30 0.74749 0.00000 0.00000 -0.00003 -0.00003 0.74746 A31 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A32 0.72167 0.00000 0.00000 0.00000 0.00000 0.72167 A33 0.82532 0.00000 0.00000 -0.00003 -0.00003 0.82529 A34 1.72036 0.00000 0.00000 0.00001 0.00001 1.72037 A35 2.05329 0.00000 0.00000 -0.00002 -0.00002 2.05326 A36 1.30820 0.00000 0.00000 -0.00001 -0.00001 1.30820 A37 0.79077 0.00000 0.00000 -0.00002 -0.00002 0.79075 A38 2.30511 0.00000 0.00000 0.00000 0.00000 2.30510 A39 1.36169 0.00000 0.00000 -0.00002 -0.00002 1.36167 A40 1.40478 0.00000 0.00000 0.00000 0.00000 1.40479 A41 1.57416 0.00000 0.00000 0.00000 0.00000 1.57416 A42 1.45158 0.00000 0.00000 -0.00001 -0.00001 1.45157 A43 2.07920 0.00000 0.00000 -0.00003 -0.00003 2.07917 A44 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A45 2.09013 0.00000 0.00000 0.00001 0.00001 2.09014 A46 2.01005 0.00000 0.00000 0.00002 0.00002 2.01007 A47 0.82531 0.00000 0.00000 -0.00003 -0.00003 0.82529 A48 0.79075 0.00000 0.00000 -0.00002 -0.00002 0.79074 A49 1.57403 0.00000 0.00000 -0.00001 -0.00001 1.57402 A50 2.07928 0.00000 0.00000 -0.00003 -0.00003 2.07925 A51 1.45168 0.00000 0.00000 0.00001 0.00001 1.45169 A52 1.90493 0.00000 0.00000 -0.00002 -0.00002 1.90491 A53 0.72170 0.00000 0.00000 -0.00001 -0.00001 0.72168 A54 1.72070 0.00000 0.00000 -0.00001 -0.00001 1.72069 A55 1.30811 0.00000 0.00000 -0.00001 -0.00001 1.30810 A56 2.05307 0.00000 0.00000 -0.00002 -0.00002 2.05304 A57 2.30517 0.00000 0.00000 -0.00002 -0.00002 2.30516 A58 1.40514 0.00000 0.00000 -0.00001 -0.00001 1.40513 A59 1.36133 0.00000 0.00000 -0.00001 -0.00001 1.36132 A60 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A61 2.09394 0.00000 0.00000 0.00002 0.00002 2.09396 A62 2.01011 0.00000 0.00000 -0.00002 -0.00002 2.01009 D1 2.79394 0.00000 0.00000 0.00011 0.00011 2.79405 D2 -0.58206 0.00000 0.00000 0.00006 0.00006 -0.58199 D3 0.09259 0.00000 0.00000 0.00004 0.00004 0.09264 D4 2.99978 0.00000 0.00000 0.00000 0.00000 2.99978 D5 -1.45805 0.00000 0.00000 0.00006 0.00006 -1.45799 D6 1.44914 0.00000 0.00000 0.00002 0.00002 1.44916 D7 -1.95023 0.00000 0.00000 0.00004 0.00004 -1.95019 D8 0.95695 0.00000 0.00000 0.00000 0.00000 0.95695 D9 -2.90864 0.00000 0.00000 0.00005 0.00005 -2.90858 D10 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D11 -0.71484 0.00000 0.00000 -0.00003 -0.00003 -0.71487 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D13 2.90874 0.00000 0.00000 -0.00007 -0.00007 2.90867 D14 2.19380 0.00000 0.00000 -0.00007 -0.00007 2.19373 D15 -2.19365 0.00000 0.00000 0.00007 0.00007 -2.19358 D16 0.71509 0.00000 0.00000 -0.00002 -0.00002 0.71507 D17 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D18 2.35697 0.00000 0.00000 0.00005 0.00005 2.35703 D19 1.33757 0.00000 0.00000 0.00003 0.00003 1.33760 D20 -2.15437 0.00000 0.00000 0.00007 0.00007 -2.15430 D21 -0.05672 0.00000 0.00000 0.00005 0.00005 -0.05667 D22 1.95146 0.00000 0.00000 0.00007 0.00007 1.95152 D23 -1.77214 0.00000 0.00000 0.00001 0.00001 -1.77213 D24 -2.79154 0.00000 0.00000 -0.00001 -0.00001 -2.79156 D25 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D26 2.09735 0.00000 0.00000 0.00001 0.00001 2.09735 D27 -2.17766 0.00000 0.00000 0.00002 0.00002 -2.17764 D28 0.58195 0.00000 0.00000 0.00003 0.00003 0.58197 D29 -2.99988 0.00000 0.00000 0.00008 0.00008 -2.99980 D30 -0.95661 0.00000 0.00000 0.00003 0.00003 -0.95658 D31 -1.44928 0.00000 0.00000 0.00004 0.00004 -1.44924 D32 -2.79396 0.00000 0.00000 -0.00006 -0.00006 -2.79402 D33 -0.09260 0.00000 0.00000 0.00000 0.00000 -0.09261 D34 1.95067 0.00000 0.00000 -0.00006 -0.00006 1.95061 D35 1.45800 0.00000 0.00000 -0.00005 -0.00005 1.45795 D36 1.77212 0.00000 0.00000 0.00003 0.00003 1.77215 D37 2.79157 0.00000 0.00000 0.00003 0.00003 2.79161 D38 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D39 2.17695 0.00000 0.00000 0.00002 0.00002 2.17698 D40 -2.09792 0.00000 0.00000 0.00000 0.00000 -2.09792 D41 -2.35694 0.00000 0.00000 -0.00003 -0.00003 -2.35697 D42 -1.33749 0.00000 0.00000 -0.00003 -0.00003 -1.33751 D43 2.15382 0.00000 0.00000 -0.00004 -0.00004 2.15378 D44 -1.95210 0.00000 0.00000 -0.00004 -0.00004 -1.95215 D45 0.05621 0.00000 0.00000 -0.00006 -0.00006 0.05615 D46 0.37602 0.00000 0.00000 -0.00004 -0.00004 0.37598 D47 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D48 -0.43944 0.00000 0.00000 -0.00001 -0.00001 -0.43945 D49 0.04167 0.00000 0.00000 -0.00002 -0.00002 0.04165 D50 -1.79235 0.00000 0.00000 0.00000 0.00000 -1.79235 D51 1.81108 0.00000 0.00000 -0.00003 -0.00003 1.81105 D52 0.81569 0.00000 0.00000 -0.00004 -0.00004 0.81565 D53 0.44006 0.00000 0.00000 -0.00002 -0.00002 0.44004 D54 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D55 0.48134 0.00000 0.00000 -0.00002 -0.00002 0.48132 D56 -1.35268 0.00000 0.00000 0.00000 0.00000 -1.35268 D57 2.25075 0.00000 0.00000 -0.00003 -0.00003 2.25071 D58 0.33509 0.00000 0.00000 -0.00006 -0.00006 0.33503 D59 -0.04054 0.00000 0.00000 -0.00004 -0.00004 -0.04058 D60 -0.48037 0.00000 0.00000 -0.00003 -0.00003 -0.48040 D61 0.00074 0.00000 0.00000 -0.00003 -0.00003 0.00071 D62 -1.83328 0.00000 0.00000 -0.00002 -0.00002 -1.83330 D63 1.77015 0.00000 0.00000 -0.00005 -0.00005 1.77010 D64 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D65 -0.37548 0.00000 0.00000 0.00000 0.00000 -0.37547 D66 -0.81531 0.00000 0.00000 0.00002 0.00002 -0.81529 D67 -0.33420 0.00000 0.00000 0.00001 0.00001 -0.33419 D68 -2.16822 0.00000 0.00000 0.00003 0.00003 -2.16819 D69 1.43521 0.00000 0.00000 0.00000 0.00000 1.43521 D70 -1.43487 0.00000 0.00000 0.00000 0.00000 -1.43487 D71 -1.81050 0.00000 0.00000 0.00001 0.00001 -1.81048 D72 -2.25033 0.00000 0.00000 0.00003 0.00003 -2.25030 D73 -1.76922 0.00000 0.00000 0.00002 0.00002 -1.76920 D74 2.67995 0.00000 0.00000 0.00004 0.00004 2.67998 D75 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D76 2.16852 0.00000 0.00000 -0.00004 -0.00004 2.16848 D77 1.79290 0.00000 0.00000 -0.00003 -0.00003 1.79287 D78 1.35307 0.00000 0.00000 -0.00001 -0.00001 1.35305 D79 1.83418 0.00000 0.00000 -0.00002 -0.00002 1.83416 D80 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D81 -2.67960 0.00000 0.00000 -0.00004 -0.00004 -2.67964 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.159753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2097 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4849 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4737 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3857 -DE/DX = 0.0 ! ! R8 R(3,11) 2.672 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3945 -DE/DX = -0.0001 ! ! R11 R(4,11) 2.8242 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R13 R(6,8) 1.37 -DE/DX = 0.0 ! ! R14 R(6,12) 2.8242 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R17 R(8,12) 2.2096 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4738 -DE/DX = 0.0 ! ! R19 R(8,16) 2.4847 -DE/DX = 0.0 ! ! R20 R(9,12) 2.3855 -DE/DX = 0.0 ! ! R21 R(10,12) 2.672 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R26 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8254 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.7681 -DE/DX = 0.0 ! ! A4 A(2,1,14) 70.6945 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9628 -DE/DX = 0.0 ! ! A6 A(3,1,13) 87.5235 -DE/DX = 0.0 ! ! A7 A(3,1,14) 90.7646 -DE/DX = 0.0 ! ! A8 A(4,1,13) 92.9582 -DE/DX = 0.0 ! ! A9 A(4,1,14) 127.0622 -DE/DX = 0.0 ! ! A10 A(13,1,14) 42.8253 -DE/DX = 0.0 ! ! A11 A(1,4,5) 118.9177 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.4699 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.2756 -DE/DX = 0.0 ! ! A14 A(5,4,11) 121.0194 -DE/DX = 0.0 ! ! A15 A(6,4,11) 89.8087 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.2743 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.4723 -DE/DX = 0.0 ! ! A18 A(4,6,12) 89.8129 -DE/DX = 0.0 ! ! A19 A(7,6,8) 118.9177 -DE/DX = 0.0 ! ! A20 A(7,6,12) 121.0243 -DE/DX = 0.0 ! ! A21 A(6,8,9) 120.8248 -DE/DX = 0.0 ! ! A22 A(6,8,10) 119.9613 -DE/DX = 0.0 ! ! A23 A(6,8,15) 127.0639 -DE/DX = 0.0 ! ! A24 A(6,8,16) 92.9751 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.6538 -DE/DX = 0.0 ! ! A26 A(9,8,15) 70.675 -DE/DX = 0.0 ! ! A27 A(9,8,16) 110.7601 -DE/DX = 0.0 ! ! A28 A(10,8,15) 90.7802 -DE/DX = 0.0 ! ! A29 A(10,8,16) 87.513 -DE/DX = 0.0 ! ! A30 A(15,8,16) 42.828 -DE/DX = 0.0 ! ! A31 A(1,11,12) 109.139 -DE/DX = 0.0 ! ! A32 A(2,11,3) 41.3486 -DE/DX = 0.0 ! ! A33 A(2,11,4) 47.2873 -DE/DX = 0.0 ! ! A34 A(2,11,12) 98.5695 -DE/DX = 0.0 ! ! A35 A(2,11,13) 117.6446 -DE/DX = 0.0 ! ! A36 A(2,11,14) 74.9545 -DE/DX = 0.0 ! ! A37 A(3,11,4) 45.3079 -DE/DX = 0.0 ! ! A38 A(3,11,12) 132.0729 -DE/DX = 0.0 ! ! A39 A(3,11,13) 78.0191 -DE/DX = 0.0 ! ! A40 A(3,11,14) 80.4882 -DE/DX = 0.0 ! ! A41 A(4,11,12) 90.193 -DE/DX = 0.0 ! ! A42 A(4,11,13) 83.1694 -DE/DX = 0.0 ! ! A43 A(4,11,14) 119.1293 -DE/DX = 0.0 ! ! A44 A(12,11,13) 119.9767 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.7557 -DE/DX = 0.0 ! ! A46 A(13,11,14) 115.1676 -DE/DX = 0.0 ! ! A47 A(6,12,9) 47.287 -DE/DX = 0.0 ! ! A48 A(6,12,10) 45.3068 -DE/DX = 0.0 ! ! A49 A(6,12,11) 90.1854 -DE/DX = 0.0 ! ! A50 A(6,12,15) 119.1339 -DE/DX = 0.0 ! ! A51 A(6,12,16) 83.175 -DE/DX = 0.0 ! ! A52 A(8,12,11) 109.1443 -DE/DX = 0.0 ! ! A53 A(9,12,10) 41.3501 -DE/DX = 0.0 ! ! A54 A(9,12,11) 98.5887 -DE/DX = 0.0 ! ! A55 A(9,12,15) 74.949 -DE/DX = 0.0 ! ! A56 A(9,12,16) 117.632 -DE/DX = 0.0 ! ! A57 A(10,12,11) 132.0767 -DE/DX = 0.0 ! ! A58 A(10,12,15) 80.5086 -DE/DX = 0.0 ! ! A59 A(10,12,16) 77.9987 -DE/DX = 0.0 ! ! A60 A(11,12,15) 119.754 -DE/DX = 0.0 ! ! A61 A(11,12,16) 119.9737 -DE/DX = 0.0 ! ! A62 A(15,12,16) 115.171 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 160.081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.3494 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 5.3052 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 171.8748 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -83.5401 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 83.0295 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -111.7401 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 54.8295 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -166.6526 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) 0.0056 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -40.9574 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) 0.0004 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 166.6585 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) 125.6955 -DE/DX = 0.0 ! ! D15 D(11,4,6,7) -125.6866 -DE/DX = 0.0 ! ! D16 D(11,4,6,8) 40.9715 -DE/DX = 0.0 ! ! D17 D(11,4,6,12) 0.0085 -DE/DX = 0.0 ! ! D18 D(5,4,11,2) 135.0446 -DE/DX = 0.0 ! ! D19 D(5,4,11,3) 76.6372 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) -123.4365 -DE/DX = 0.0 ! ! D21 D(5,4,11,13) -3.2499 -DE/DX = 0.0 ! ! D22 D(5,4,11,14) 111.8103 -DE/DX = 0.0 ! ! D23 D(6,4,11,2) -101.5363 -DE/DX = 0.0 ! ! D24 D(6,4,11,3) -159.9437 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) -0.0174 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) 120.1692 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) -124.7707 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) 33.343 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) -171.8804 -DE/DX = 0.0 ! ! D30 D(4,6,8,15) -54.8096 -DE/DX = 0.0 ! ! D31 D(4,6,8,16) -83.0376 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) -160.0823 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -5.3057 -DE/DX = 0.0 ! ! D34 D(7,6,8,15) 111.7651 -DE/DX = 0.0 ! ! D35 D(7,6,8,16) 83.5371 -DE/DX = 0.0 ! ! D36 D(4,6,12,9) 101.5349 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 159.9453 -DE/DX = 0.0 ! ! D38 D(4,6,12,11) -0.0174 -DE/DX = 0.0 ! ! D39 D(4,6,12,15) 124.7303 -DE/DX = 0.0 ! ! D40 D(4,6,12,16) -120.2018 -DE/DX = 0.0 ! ! D41 D(7,6,12,9) -135.0427 -DE/DX = 0.0 ! ! D42 D(7,6,12,10) -76.6323 -DE/DX = 0.0 ! ! D43 D(7,6,12,11) 123.4049 -DE/DX = 0.0 ! ! D44 D(7,6,12,15) -111.8473 -DE/DX = 0.0 ! ! D45 D(7,6,12,16) 3.2206 -DE/DX = 0.0 ! ! D46 D(1,11,12,6) 21.5444 -DE/DX = 0.0 ! ! D47 D(1,11,12,8) 0.0226 -DE/DX = 0.0 ! ! D48 D(1,11,12,9) -25.1779 -DE/DX = 0.0 ! ! D49 D(1,11,12,10) 2.3877 -DE/DX = 0.0 ! ! D50 D(1,11,12,15) -102.6939 -DE/DX = 0.0 ! ! D51 D(1,11,12,16) 103.7672 -DE/DX = 0.0 ! ! D52 D(2,11,12,6) 46.7354 -DE/DX = 0.0 ! ! D53 D(2,11,12,8) 25.2136 -DE/DX = 0.0 ! ! D54 D(2,11,12,9) 0.0131 -DE/DX = 0.0 ! ! D55 D(2,11,12,10) 27.5788 -DE/DX = 0.0 ! ! D56 D(2,11,12,15) -77.5029 -DE/DX = 0.0 ! ! D57 D(2,11,12,16) 128.9583 -DE/DX = 0.0 ! ! D58 D(3,11,12,6) 19.1992 -DE/DX = 0.0 ! ! D59 D(3,11,12,8) -2.3226 -DE/DX = 0.0 ! ! D60 D(3,11,12,9) -27.5231 -DE/DX = 0.0 ! ! D61 D(3,11,12,10) 0.0426 -DE/DX = 0.0 ! ! D62 D(3,11,12,15) -105.0391 -DE/DX = 0.0 ! ! D63 D(3,11,12,16) 101.4221 -DE/DX = 0.0 ! ! D64 D(4,11,12,6) 0.0086 -DE/DX = 0.0 ! ! D65 D(4,11,12,8) -21.5132 -DE/DX = 0.0 ! ! D66 D(4,11,12,9) -46.7137 -DE/DX = 0.0 ! ! D67 D(4,11,12,10) -19.148 -DE/DX = 0.0 ! ! D68 D(4,11,12,15) -124.2297 -DE/DX = 0.0 ! ! D69 D(4,11,12,16) 82.2315 -DE/DX = 0.0 ! ! D70 D(13,11,12,6) -82.212 -DE/DX = 0.0 ! ! D71 D(13,11,12,8) -103.7338 -DE/DX = 0.0 ! ! D72 D(13,11,12,9) -128.9343 -DE/DX = 0.0 ! ! D73 D(13,11,12,10) -101.3686 -DE/DX = 0.0 ! ! D74 D(13,11,12,15) 153.5497 -DE/DX = 0.0 ! ! D75 D(13,11,12,16) 0.0109 -DE/DX = 0.0 ! ! D76 D(14,11,12,6) 124.2472 -DE/DX = 0.0 ! ! D77 D(14,11,12,8) 102.7254 -DE/DX = 0.0 ! ! D78 D(14,11,12,9) 77.5249 -DE/DX = 0.0 ! ! D79 D(14,11,12,10) 105.0906 -DE/DX = 0.0 ! ! D80 D(14,11,12,15) 0.009 -DE/DX = 0.0 ! ! D81 D(14,11,12,16) -153.5299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428052 1.412456 0.494126 2 1 0 -0.123584 1.043733 1.452214 3 1 0 -0.357132 2.478420 0.381031 4 6 0 -1.293825 0.697216 -0.290612 5 1 0 -1.829397 1.206214 -1.070720 6 6 0 -1.293703 -0.697318 -0.290709 7 1 0 -1.829187 -1.206279 -1.070900 8 6 0 -0.427918 -1.412551 0.493982 9 1 0 -0.123525 -1.043889 1.452110 10 1 0 -0.356918 -2.478497 0.380759 11 6 0 1.529717 0.688030 -0.230509 12 6 0 1.529869 -0.687854 -0.230185 13 1 0 1.423692 1.222808 -1.152096 14 1 0 2.037621 1.221177 0.550985 15 1 0 2.037778 -1.220495 0.551655 16 1 0 1.424131 -1.223064 -1.151600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.370017 2.127671 2.121600 0.000000 5 H 2.110699 3.049819 2.427685 1.074470 0.000000 6 C 2.411734 2.727310 3.378418 1.394534 2.125751 7 H 3.357120 3.786521 4.225169 2.125736 2.412493 8 C 2.825006 2.654084 3.893253 2.411742 3.357136 9 H 2.654072 2.087623 3.688962 2.727294 3.786508 10 H 3.893254 3.688980 4.956917 3.378415 4.225172 11 C 2.209694 2.385683 2.672017 2.824196 3.501159 12 C 2.961314 2.926220 3.736261 3.145682 3.946981 13 H 2.484949 3.034561 2.664277 2.898845 3.254149 14 H 2.473734 2.348298 2.710052 3.475824 4.193325 15 H 3.607777 3.257180 4.409838 3.935303 4.845210 16 H 3.617313 3.783337 4.384385 3.437449 4.061203 6 7 8 9 10 6 C 0.000000 7 H 1.074468 0.000000 8 C 1.369993 2.110677 0.000000 9 H 2.127639 3.049792 1.070783 0.000000 10 H 2.121564 2.427638 1.074291 1.805649 0.000000 11 C 3.145554 3.946758 2.961361 2.926425 3.736299 12 C 2.824236 3.501260 2.209645 2.385496 2.672007 13 H 3.437021 4.060577 3.617064 3.783344 4.384048 14 H 3.935326 4.845127 3.608137 3.257776 4.410259 15 H 3.475926 4.193603 2.473837 2.348029 2.710414 16 H 2.898994 3.254362 2.484740 3.034246 2.663902 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070771 2.124106 0.000000 14 H 1.073753 2.124250 1.810357 0.000000 15 H 2.124235 1.073756 3.041316 2.441672 0.000000 16 H 2.124108 1.070811 2.445872 3.041295 1.810428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428052 -1.412456 0.494126 2 1 0 0.123584 -1.043733 1.452214 3 1 0 0.357132 -2.478420 0.381031 4 6 0 1.293825 -0.697216 -0.290612 5 1 0 1.829397 -1.206214 -1.070720 6 6 0 1.293703 0.697318 -0.290709 7 1 0 1.829187 1.206279 -1.070900 8 6 0 0.427918 1.412551 0.493982 9 1 0 0.123525 1.043889 1.452110 10 1 0 0.356918 2.478497 0.380759 11 6 0 -1.529717 -0.688030 -0.230509 12 6 0 -1.529869 0.687854 -0.230185 13 1 0 -1.423692 -1.222808 -1.152096 14 1 0 -2.037620 -1.221177 0.550985 15 1 0 -2.037778 1.220495 0.551655 16 1 0 -1.424131 1.223064 -1.151600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452704 3.6238638 2.3544384 1|1|UNPC-CHWS-262|FOpt|RHF|3-21G|C6H10|ALF10|12-Mar-2013|0||# freq hf/ 3-21g opt=noeigen||Title Card Required||0,1|C,-0.42805162,1.41245551,0 .4941264|H,-0.12358372,1.04373334,1.45221409|H,-0.3571316,2.47841955,0 .38103144|C,-1.29382502,0.69721596,-0.29061215|H,-1.82939691,1.2062140 8,-1.07072033|C,-1.2937033,-0.69731758,-0.29070871|H,-1.82918748,-1.20 627873,-1.07089956|C,-0.42791835,-1.41255083,0.49398198|H,-0.12352522, -1.04388946,1.4521104|H,-0.35691828,-2.47849718,0.3807585|C,1.52971662 ,0.68802955,-0.23050917|C,1.52986857,-0.68785405,-0.23018475|H,1.42369 236,1.22280845,-1.15209581|H,2.03762051,1.22117713,0.55098462|H,2.0377 782,-1.22049488,0.55165533|H,1.4241307,-1.2230636,-1.15160029||Version =EM64W-G09RevC.01|State=1-A|HF=-231.6032086|RMSD=6.712e-009|RMSF=1.778 e-005|Dipole=0.2248944,0.0000544,0.0254414|Quadrupole=-2.8618801,2.014 6095,0.8472705,-0.0002203,2.3285104,0.000236|PG=C01 [X(C6H10)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:09:48 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\alf10\3rdyearlab\Mod 3\DielsAlder\Buta_ALF_Trans_freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.42805162,1.41245551,0.4941264 H,0,-0.12358372,1.04373334,1.45221409 H,0,-0.3571316,2.47841955,0.38103144 C,0,-1.29382502,0.69721596,-0.29061215 H,0,-1.82939691,1.20621408,-1.07072033 C,0,-1.2937033,-0.69731758,-0.29070871 H,0,-1.82918748,-1.20627873,-1.07089956 C,0,-0.42791835,-1.41255083,0.49398198 H,0,-0.12352522,-1.04388946,1.4521104 H,0,-0.35691828,-2.47849718,0.3807585 C,0,1.52971662,0.68802955,-0.23050917 C,0,1.52986857,-0.68785405,-0.23018475 H,0,1.42369236,1.22280845,-1.15209581 H,0,2.03762051,1.22117713,0.55098462 H,0,2.0377782,-1.22049488,0.55165533 H,0,1.4241307,-1.2230636,-1.15160029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2097 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.4849 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.4737 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3857 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.672 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3945 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.8242 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.37 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.8242 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(8,12) 2.2096 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4738 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.4847 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.3855 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.672 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R25 R(12,15) 1.0738 calculate D2E/DX2 analytically ! ! R26 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6517 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8254 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.7681 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 70.6945 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9628 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 87.5235 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 90.7646 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 92.9582 calculate D2E/DX2 analytically ! ! A9 A(4,1,14) 127.0622 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 42.8253 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 118.9177 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.4699 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.2756 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 121.0194 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 89.8087 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.2743 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.4723 calculate D2E/DX2 analytically ! ! A18 A(4,6,12) 89.8129 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 118.9177 calculate D2E/DX2 analytically ! ! A20 A(7,6,12) 121.0243 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 120.8248 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 119.9613 calculate D2E/DX2 analytically ! ! A23 A(6,8,15) 127.0639 calculate D2E/DX2 analytically ! ! A24 A(6,8,16) 92.9751 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.6538 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 70.675 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 110.7601 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 90.7802 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 87.513 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 42.828 calculate D2E/DX2 analytically ! ! A31 A(1,11,12) 109.139 calculate D2E/DX2 analytically ! ! A32 A(2,11,3) 41.3486 calculate D2E/DX2 analytically ! ! A33 A(2,11,4) 47.2873 calculate D2E/DX2 analytically ! ! A34 A(2,11,12) 98.5695 calculate D2E/DX2 analytically ! ! A35 A(2,11,13) 117.6446 calculate D2E/DX2 analytically ! ! A36 A(2,11,14) 74.9545 calculate D2E/DX2 analytically ! ! A37 A(3,11,4) 45.3079 calculate D2E/DX2 analytically ! ! A38 A(3,11,12) 132.0729 calculate D2E/DX2 analytically ! ! A39 A(3,11,13) 78.0191 calculate D2E/DX2 analytically ! ! A40 A(3,11,14) 80.4882 calculate D2E/DX2 analytically ! ! A41 A(4,11,12) 90.193 calculate D2E/DX2 analytically ! ! A42 A(4,11,13) 83.1694 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 119.1293 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 119.9767 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.7557 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 115.1676 calculate D2E/DX2 analytically ! ! A47 A(6,12,9) 47.287 calculate D2E/DX2 analytically ! ! A48 A(6,12,10) 45.3068 calculate D2E/DX2 analytically ! ! A49 A(6,12,11) 90.1854 calculate D2E/DX2 analytically ! ! A50 A(6,12,15) 119.1339 calculate D2E/DX2 analytically ! ! A51 A(6,12,16) 83.175 calculate D2E/DX2 analytically ! ! A52 A(8,12,11) 109.1443 calculate D2E/DX2 analytically ! ! A53 A(9,12,10) 41.3501 calculate D2E/DX2 analytically ! ! A54 A(9,12,11) 98.5887 calculate D2E/DX2 analytically ! ! A55 A(9,12,15) 74.949 calculate D2E/DX2 analytically ! ! A56 A(9,12,16) 117.632 calculate D2E/DX2 analytically ! ! A57 A(10,12,11) 132.0767 calculate D2E/DX2 analytically ! ! A58 A(10,12,15) 80.5086 calculate D2E/DX2 analytically ! ! A59 A(10,12,16) 77.9987 calculate D2E/DX2 analytically ! ! A60 A(11,12,15) 119.754 calculate D2E/DX2 analytically ! ! A61 A(11,12,16) 119.9737 calculate D2E/DX2 analytically ! ! A62 A(15,12,16) 115.171 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 160.081 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.3494 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 5.3052 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 171.8748 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -83.5401 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 83.0295 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -111.7401 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 54.8295 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -166.6526 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) 0.0056 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,12) -40.9574 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 166.6585 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,12) 125.6955 calculate D2E/DX2 analytically ! ! D15 D(11,4,6,7) -125.6866 calculate D2E/DX2 analytically ! ! D16 D(11,4,6,8) 40.9715 calculate D2E/DX2 analytically ! ! D17 D(11,4,6,12) 0.0085 calculate D2E/DX2 analytically ! ! D18 D(5,4,11,2) 135.0446 calculate D2E/DX2 analytically ! ! D19 D(5,4,11,3) 76.6372 calculate D2E/DX2 analytically ! ! D20 D(5,4,11,12) -123.4365 calculate D2E/DX2 analytically ! ! D21 D(5,4,11,13) -3.2499 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,14) 111.8103 calculate D2E/DX2 analytically ! ! D23 D(6,4,11,2) -101.5363 calculate D2E/DX2 analytically ! ! D24 D(6,4,11,3) -159.9437 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) -0.0174 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) 120.1692 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) -124.7707 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) 33.343 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) -171.8804 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,15) -54.8096 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,16) -83.0376 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) -160.0823 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -5.3057 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,15) 111.7651 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,16) 83.5371 calculate D2E/DX2 analytically ! ! D36 D(4,6,12,9) 101.5349 calculate D2E/DX2 analytically ! ! D37 D(4,6,12,10) 159.9453 calculate D2E/DX2 analytically ! ! D38 D(4,6,12,11) -0.0174 calculate D2E/DX2 analytically ! ! D39 D(4,6,12,15) 124.7303 calculate D2E/DX2 analytically ! ! D40 D(4,6,12,16) -120.2018 calculate D2E/DX2 analytically ! ! D41 D(7,6,12,9) -135.0427 calculate D2E/DX2 analytically ! ! D42 D(7,6,12,10) -76.6323 calculate D2E/DX2 analytically ! ! D43 D(7,6,12,11) 123.4049 calculate D2E/DX2 analytically ! ! D44 D(7,6,12,15) -111.8473 calculate D2E/DX2 analytically ! ! D45 D(7,6,12,16) 3.2206 calculate D2E/DX2 analytically ! ! D46 D(1,11,12,6) 21.5444 calculate D2E/DX2 analytically ! ! D47 D(1,11,12,8) 0.0226 calculate D2E/DX2 analytically ! ! D48 D(1,11,12,9) -25.1779 calculate D2E/DX2 analytically ! ! D49 D(1,11,12,10) 2.3877 calculate D2E/DX2 analytically ! ! D50 D(1,11,12,15) -102.6939 calculate D2E/DX2 analytically ! ! D51 D(1,11,12,16) 103.7672 calculate D2E/DX2 analytically ! ! D52 D(2,11,12,6) 46.7354 calculate D2E/DX2 analytically ! ! D53 D(2,11,12,8) 25.2136 calculate D2E/DX2 analytically ! ! D54 D(2,11,12,9) 0.0131 calculate D2E/DX2 analytically ! ! D55 D(2,11,12,10) 27.5788 calculate D2E/DX2 analytically ! ! D56 D(2,11,12,15) -77.5029 calculate D2E/DX2 analytically ! ! D57 D(2,11,12,16) 128.9583 calculate D2E/DX2 analytically ! ! D58 D(3,11,12,6) 19.1992 calculate D2E/DX2 analytically ! ! D59 D(3,11,12,8) -2.3226 calculate D2E/DX2 analytically ! ! D60 D(3,11,12,9) -27.5231 calculate D2E/DX2 analytically ! ! D61 D(3,11,12,10) 0.0426 calculate D2E/DX2 analytically ! ! D62 D(3,11,12,15) -105.0391 calculate D2E/DX2 analytically ! ! D63 D(3,11,12,16) 101.4221 calculate D2E/DX2 analytically ! ! D64 D(4,11,12,6) 0.0086 calculate D2E/DX2 analytically ! ! D65 D(4,11,12,8) -21.5132 calculate D2E/DX2 analytically ! ! D66 D(4,11,12,9) -46.7137 calculate D2E/DX2 analytically ! ! D67 D(4,11,12,10) -19.148 calculate D2E/DX2 analytically ! ! D68 D(4,11,12,15) -124.2297 calculate D2E/DX2 analytically ! ! D69 D(4,11,12,16) 82.2315 calculate D2E/DX2 analytically ! ! D70 D(13,11,12,6) -82.212 calculate D2E/DX2 analytically ! ! D71 D(13,11,12,8) -103.7338 calculate D2E/DX2 analytically ! ! D72 D(13,11,12,9) -128.9343 calculate D2E/DX2 analytically ! ! D73 D(13,11,12,10) -101.3686 calculate D2E/DX2 analytically ! ! D74 D(13,11,12,15) 153.5497 calculate D2E/DX2 analytically ! ! D75 D(13,11,12,16) 0.0109 calculate D2E/DX2 analytically ! ! D76 D(14,11,12,6) 124.2472 calculate D2E/DX2 analytically ! ! D77 D(14,11,12,8) 102.7254 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,9) 77.5249 calculate D2E/DX2 analytically ! ! D79 D(14,11,12,10) 105.0906 calculate D2E/DX2 analytically ! ! D80 D(14,11,12,15) 0.009 calculate D2E/DX2 analytically ! ! D81 D(14,11,12,16) -153.5299 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 -0.428052 1.412456 0.494126 2 1 0 -0.123584 1.043733 1.452214 3 1 0 -0.357132 2.478420 0.381031 4 6 0 -1.293825 0.697216 -0.290612 5 1 0 -1.829397 1.206214 -1.070720 6 6 0 -1.293703 -0.697318 -0.290709 7 1 0 -1.829187 -1.206279 -1.070900 8 6 0 -0.427918 -1.412551 0.493982 9 1 0 -0.123525 -1.043889 1.452110 10 1 0 -0.356918 -2.478497 0.380759 11 6 0 1.529717 0.688030 -0.230509 12 6 0 1.529869 -0.687854 -0.230185 13 1 0 1.423692 1.222808 -1.152096 14 1 0 2.037621 1.221177 0.550985 15 1 0 2.037778 -1.220495 0.551655 16 1 0 1.424131 -1.223064 -1.151600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.370017 2.127671 2.121600 0.000000 5 H 2.110699 3.049819 2.427685 1.074470 0.000000 6 C 2.411734 2.727310 3.378418 1.394534 2.125751 7 H 3.357120 3.786521 4.225169 2.125736 2.412493 8 C 2.825006 2.654084 3.893253 2.411742 3.357136 9 H 2.654072 2.087623 3.688962 2.727294 3.786508 10 H 3.893254 3.688980 4.956917 3.378415 4.225172 11 C 2.209694 2.385683 2.672017 2.824196 3.501159 12 C 2.961314 2.926220 3.736261 3.145682 3.946981 13 H 2.484949 3.034561 2.664277 2.898845 3.254149 14 H 2.473734 2.348298 2.710052 3.475824 4.193325 15 H 3.607777 3.257180 4.409838 3.935303 4.845210 16 H 3.617313 3.783337 4.384385 3.437449 4.061203 6 7 8 9 10 6 C 0.000000 7 H 1.074468 0.000000 8 C 1.369993 2.110677 0.000000 9 H 2.127639 3.049792 1.070783 0.000000 10 H 2.121564 2.427638 1.074291 1.805649 0.000000 11 C 3.145554 3.946758 2.961361 2.926425 3.736299 12 C 2.824236 3.501260 2.209645 2.385496 2.672007 13 H 3.437021 4.060577 3.617064 3.783344 4.384048 14 H 3.935326 4.845127 3.608137 3.257776 4.410259 15 H 3.475926 4.193603 2.473837 2.348029 2.710414 16 H 2.898994 3.254362 2.484740 3.034246 2.663902 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070771 2.124106 0.000000 14 H 1.073753 2.124250 1.810357 0.000000 15 H 2.124235 1.073756 3.041316 2.441672 0.000000 16 H 2.124108 1.070811 2.445872 3.041295 1.810428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428052 -1.412456 0.494126 2 1 0 0.123584 -1.043733 1.452214 3 1 0 0.357132 -2.478420 0.381031 4 6 0 1.293825 -0.697216 -0.290612 5 1 0 1.829397 -1.206214 -1.070720 6 6 0 1.293703 0.697318 -0.290709 7 1 0 1.829187 1.206279 -1.070900 8 6 0 0.427918 1.412551 0.493982 9 1 0 0.123525 1.043889 1.452110 10 1 0 0.356918 2.478497 0.380759 11 6 0 -1.529717 -0.688030 -0.230509 12 6 0 -1.529869 0.687854 -0.230185 13 1 0 -1.423692 -1.222808 -1.152096 14 1 0 -2.037620 -1.221177 0.550985 15 1 0 -2.037778 1.220495 0.551655 16 1 0 -1.424131 1.223064 -1.151600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452704 3.6238638 2.3544384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5503249328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Buta_ALF_Trans_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208560 A.U. after 1 cycles Convg = 0.1501D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.05D-05 2.17D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.86D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.79D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-10 2.83D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.73D-12 4.92D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.67D-14 5.28D-08. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-08 6.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-12 2.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.31D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16235 -11.16211 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09750 -1.01489 -0.97892 -0.84875 Alpha occ. eigenvalues -- -0.79316 -0.71239 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51452 -0.50038 -0.48111 Alpha occ. eigenvalues -- -0.47756 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14240 0.17295 0.26626 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60224 0.66367 0.83945 0.88186 0.92841 Alpha virt. eigenvalues -- 0.97469 1.00368 1.00718 1.02724 1.06611 Alpha virt. eigenvalues -- 1.08580 1.08636 1.10663 1.12706 1.18701 Alpha virt. eigenvalues -- 1.20793 1.30191 1.31989 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37296 1.38083 1.39957 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47230 1.52610 1.57278 1.63114 1.67556 Alpha virt. eigenvalues -- 1.78616 1.88038 1.92903 2.21311 2.29891 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307943 0.400320 0.391031 0.464877 -0.038989 -0.101926 2 H 0.400320 0.464867 -0.024175 -0.053645 0.001903 0.000358 3 H 0.391031 -0.024175 0.470319 -0.046104 -0.002545 0.003347 4 C 0.464877 -0.053645 -0.046104 5.237707 0.406080 0.426704 5 H -0.038989 0.001903 -0.002545 0.406080 0.451157 -0.038907 6 C -0.101926 0.000358 0.003347 0.426704 -0.038907 5.237725 7 H 0.002419 0.000042 -0.000044 -0.038908 -0.001632 0.406080 8 C -0.029670 -0.000047 0.000194 -0.101919 0.002419 0.464871 9 H -0.000047 0.004265 -0.000035 0.000358 0.000042 -0.053648 10 H 0.000194 -0.000035 -0.000001 0.003347 -0.000044 -0.046108 11 C 0.057101 -0.018147 -0.005127 -0.028682 0.000678 -0.023487 12 C -0.016151 -0.004679 0.000407 -0.023478 -0.000030 -0.028681 13 H -0.010051 0.000590 -0.000222 -0.003433 0.000067 0.000717 14 H -0.010768 -0.001611 -0.000034 0.000490 -0.000006 0.000116 15 H 0.001089 0.000160 -0.000009 0.000116 0.000001 0.000491 16 H 0.000841 0.000012 -0.000011 0.000716 0.000006 -0.003436 7 8 9 10 11 12 1 C 0.002419 -0.029670 -0.000047 0.000194 0.057101 -0.016151 2 H 0.000042 -0.000047 0.004265 -0.000035 -0.018147 -0.004679 3 H -0.000044 0.000194 -0.000035 -0.000001 -0.005127 0.000407 4 C -0.038908 -0.101919 0.000358 0.003347 -0.028682 -0.023478 5 H -0.001632 0.002419 0.000042 -0.000044 0.000678 -0.000030 6 C 0.406080 0.464871 -0.053648 -0.046108 -0.023487 -0.028681 7 H 0.451158 -0.038991 0.001903 -0.002545 -0.000030 0.000678 8 C -0.038991 5.307971 0.400326 0.391036 -0.016149 0.057079 9 H 0.001903 0.400326 0.464853 -0.024171 -0.004676 -0.018153 10 H -0.002545 0.391036 -0.024171 0.470315 0.000407 -0.005128 11 C -0.000030 -0.016149 -0.004676 0.000407 5.343523 0.439515 12 C 0.000678 0.057079 -0.018153 -0.005128 0.439515 5.343568 13 H 0.000006 0.000840 0.000012 -0.000011 0.396624 -0.046146 14 H 0.000001 0.001089 0.000160 -0.000009 0.392404 -0.049500 15 H -0.000006 -0.010766 -0.001611 -0.000034 -0.049503 0.392405 16 H 0.000067 -0.010059 0.000590 -0.000223 -0.046149 0.396627 13 14 15 16 1 C -0.010051 -0.010768 0.001089 0.000841 2 H 0.000590 -0.001611 0.000160 0.000012 3 H -0.000222 -0.000034 -0.000009 -0.000011 4 C -0.003433 0.000490 0.000116 0.000716 5 H 0.000067 -0.000006 0.000001 0.000006 6 C 0.000717 0.000116 0.000491 -0.003436 7 H 0.000006 0.000001 -0.000006 0.000067 8 C 0.000840 0.001089 -0.010766 -0.010059 9 H 0.000012 0.000160 -0.001611 0.000590 10 H -0.000011 -0.000009 -0.000034 -0.000223 11 C 0.396624 0.392404 -0.049503 -0.046149 12 C -0.046146 -0.049500 0.392405 0.396627 13 H 0.461719 -0.024576 0.002164 -0.002517 14 H -0.024576 0.478587 -0.002414 0.002164 15 H 0.002164 -0.002414 0.478593 -0.024572 16 H -0.002517 0.002164 -0.024572 0.461722 Mulliken atomic charges: 1 1 C -0.418213 2 H 0.229822 3 H 0.213008 4 C -0.244226 5 H 0.219801 6 C -0.244216 7 H 0.219801 8 C -0.418225 9 H 0.229832 10 H 0.213008 11 C -0.438301 12 C -0.438335 13 H 0.224216 14 H 0.213909 15 H 0.213897 16 H 0.224222 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024617 4 C -0.024425 6 C -0.024415 8 C 0.024616 11 C -0.000176 12 C -0.000216 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.065733 2 H 0.012559 3 H 0.016420 4 C -0.109177 5 H 0.029498 6 C -0.109173 7 H 0.029491 8 C 0.065722 9 H 0.012576 10 H 0.016422 11 C -0.048077 12 C -0.048102 13 H 0.009114 14 H 0.023945 15 H 0.023914 16 H 0.009135 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094712 2 H 0.000000 3 H 0.000000 4 C -0.079679 5 H 0.000000 6 C -0.079682 7 H 0.000000 8 C 0.094720 9 H 0.000000 10 H 0.000000 11 C -0.015018 12 C -0.015052 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5716 Y= -0.0001 Z= 0.0647 Tot= 0.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8787 ZZ= -37.4489 XY= -0.0003 XZ= -3.1319 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7097 ZZ= 1.1396 XY= -0.0003 XZ= -3.1319 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5884 YYY= -0.0006 ZZZ= 0.4236 XYY= -1.5824 XXY= -0.0012 XXZ= -2.4924 XZZ= -1.1431 YZZ= 0.0003 YYZ= -1.1545 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1869 YYYY= -301.8684 ZZZZ= -99.5537 XXXY= -0.0008 XXXZ= -20.6236 YYYX= -0.0004 YYYZ= -0.0041 ZZZX= -4.3659 ZZZY= 0.0011 XXYY= -119.1906 XXZZ= -80.2064 YYZZ= -69.6705 XXYZ= -0.0002 YYXZ= -5.4950 ZZXY= -0.0007 N-N= 2.275503249328D+02 E-N=-9.934009519920D+02 KE= 2.311839514396D+02 Exact polarizability: 65.861 -0.001 73.839 -7.849 -0.001 45.330 Approx polarizability: 63.455 -0.002 72.914 -9.119 0.000 42.211 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 --- -818.1839 -1.9061 -0.0011 -0.0005 -0.0003 2.1423 Low frequencies --- 4.4061 166.5595 284.3623 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.1839 166.5595 284.3623 Red. masses -- 7.0077 2.0104 4.4032 Frc consts -- 2.7639 0.0329 0.2098 IR Inten -- 9.3218 0.6929 1.1454 Raman Activ -- 186.0650 0.1523 5.9186 Depolar (P) -- 0.4420 0.7500 0.7500 Depolar (U) -- 0.6130 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.08 -0.05 0.04 0.06 0.24 -0.15 0.09 2 1 -0.24 0.08 -0.18 -0.10 0.12 0.02 0.06 -0.12 0.02 3 1 0.11 -0.06 0.02 -0.05 0.03 0.14 0.35 -0.16 0.11 4 6 -0.02 -0.10 0.04 -0.01 -0.02 0.05 0.12 -0.05 0.06 5 1 -0.12 0.00 -0.09 0.00 -0.09 0.10 0.23 -0.02 0.11 6 6 -0.02 0.10 0.04 0.01 -0.02 -0.05 -0.12 -0.05 -0.06 7 1 -0.12 0.00 -0.09 0.00 -0.09 -0.10 -0.23 -0.02 -0.11 8 6 0.33 0.09 0.08 0.05 0.04 -0.06 -0.24 -0.15 -0.09 9 1 -0.24 -0.08 -0.18 0.10 0.12 -0.02 -0.06 -0.12 -0.02 10 1 0.11 0.06 0.02 0.05 0.03 -0.14 -0.35 -0.16 -0.11 11 6 -0.32 0.14 -0.11 0.07 -0.02 -0.17 -0.06 0.19 -0.07 12 6 -0.32 -0.14 -0.11 -0.07 -0.02 0.17 0.06 0.19 0.07 13 1 0.20 -0.02 0.05 0.21 0.23 -0.30 0.04 0.26 -0.09 14 1 0.20 -0.04 0.09 0.04 -0.27 -0.36 -0.03 0.13 -0.11 15 1 0.20 0.04 0.09 -0.04 -0.27 0.36 0.03 0.13 0.11 16 1 0.20 0.02 0.05 -0.21 0.23 0.30 -0.04 0.26 0.09 4 5 6 A A A Frequencies -- 324.4707 426.9349 476.3719 Red. masses -- 2.7563 2.5599 2.6354 Frc consts -- 0.1710 0.2749 0.3524 IR Inten -- 0.5656 0.2493 2.9943 Raman Activ -- 10.2493 8.2713 7.0852 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 -0.04 0.03 -0.03 2 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.30 0.05 -0.13 3 1 -0.03 -0.03 -0.28 -0.04 0.20 0.33 0.14 0.01 0.05 4 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 0.05 0.07 5 1 0.37 0.03 0.22 0.16 -0.12 0.07 0.21 0.02 0.21 6 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 0.05 -0.07 7 1 0.37 -0.03 0.22 0.16 0.12 0.07 -0.21 0.02 -0.21 8 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 0.04 0.03 0.03 9 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 0.30 0.05 0.13 10 1 -0.03 0.03 -0.28 -0.04 -0.20 0.33 -0.14 0.01 -0.05 11 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 -0.08 -0.06 12 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 -0.08 0.06 13 1 -0.27 0.00 0.05 -0.09 -0.01 -0.01 -0.33 -0.07 -0.09 14 1 0.00 0.00 0.15 -0.05 -0.01 0.01 -0.29 -0.01 -0.05 15 1 0.00 0.00 0.15 -0.05 0.01 0.01 0.29 -0.01 0.05 16 1 -0.26 0.00 0.05 -0.09 0.01 -0.01 0.33 -0.07 0.09 7 8 9 A A A Frequencies -- 567.4808 668.8360 730.5898 Red. masses -- 2.6455 2.0083 1.1030 Frc consts -- 0.5019 0.5293 0.3469 IR Inten -- 0.5503 0.2276 4.1005 Raman Activ -- 6.5089 1.1961 15.1490 Depolar (P) -- 0.7500 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 2 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 3 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 4 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 5 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 6 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 7 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 8 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 10 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 11 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 12 6 -0.13 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 13 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 15 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 16 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.4884 867.8239 896.3651 Red. masses -- 1.2067 1.2974 1.4427 Frc consts -- 0.4431 0.5757 0.6829 IR Inten -- 45.8288 0.7193 1.1283 Raman Activ -- 9.6553 107.7248 4.5613 Depolar (P) -- 0.6673 0.2147 0.7500 Depolar (U) -- 0.8005 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.02 -0.02 0.05 0.02 0.04 0.02 2 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 0.29 -0.13 0.18 3 1 0.36 -0.11 0.29 0.24 -0.04 0.04 -0.44 0.11 -0.32 4 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 0.11 -0.03 0.05 5 1 0.37 -0.04 0.29 -0.04 0.04 -0.07 -0.09 0.01 -0.12 6 6 -0.06 -0.01 -0.04 0.04 -0.04 -0.01 -0.11 -0.03 -0.05 7 1 0.37 0.04 0.29 -0.04 -0.04 -0.07 0.09 0.01 0.12 8 6 0.01 0.05 0.00 0.02 0.02 0.05 -0.02 0.04 -0.02 9 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 -0.29 -0.13 -0.18 10 1 0.36 0.11 0.29 0.24 0.04 0.04 0.44 0.11 0.32 11 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 -0.04 -0.02 -0.01 12 6 0.01 0.01 0.01 -0.05 0.06 -0.04 0.04 -0.02 0.01 13 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 0.01 0.02 -0.03 14 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 -0.11 -0.02 -0.05 15 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 0.11 -0.02 0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 -0.01 0.02 0.03 13 14 15 A A A Frequencies -- 966.4801 1045.1720 1090.3377 Red. masses -- 1.0262 1.7389 1.2142 Frc consts -- 0.5648 1.1192 0.8505 IR Inten -- 0.4620 16.8029 18.8406 Raman Activ -- 7.3582 11.3349 6.4894 Depolar (P) -- 0.6250 0.0494 0.1019 Depolar (U) -- 0.7693 0.0942 0.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 -0.06 2 1 -0.04 0.01 -0.02 -0.10 -0.27 0.10 -0.23 0.10 -0.17 3 1 -0.06 0.01 -0.02 0.33 0.15 -0.42 0.38 -0.03 0.18 4 6 0.00 -0.01 0.00 -0.07 0.10 0.01 0.02 0.03 0.06 5 1 0.02 -0.01 0.01 0.07 0.01 0.18 -0.35 0.14 -0.26 6 6 0.00 0.01 0.00 -0.07 -0.10 0.01 0.02 -0.03 0.06 7 1 0.02 0.01 0.01 0.07 -0.01 0.18 -0.35 -0.14 -0.26 8 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 -0.06 9 1 -0.04 -0.01 -0.02 -0.10 0.27 0.10 -0.23 -0.10 -0.17 10 1 -0.06 -0.01 -0.02 0.33 -0.15 -0.42 0.38 0.03 0.18 11 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 12 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.02 13 1 0.09 -0.42 0.25 0.10 -0.04 0.04 0.00 0.00 0.01 14 1 -0.18 0.43 0.15 0.10 -0.01 0.05 -0.07 0.03 -0.02 15 1 -0.18 -0.43 0.15 0.10 0.01 0.05 -0.07 -0.03 -0.02 16 1 0.09 0.42 0.25 0.10 0.04 0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1097.9402 1115.9872 1145.9169 Red. masses -- 1.1651 1.1513 1.2007 Frc consts -- 0.8275 0.8448 0.9290 IR Inten -- 15.9769 0.6134 12.5429 Raman Activ -- 1.8886 0.4117 0.8712 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 0.02 0.02 2 1 0.30 -0.07 0.13 -0.06 0.00 -0.02 0.20 -0.09 0.13 3 1 0.27 -0.04 0.16 -0.09 0.02 -0.08 -0.12 0.04 -0.14 4 6 0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 5 1 0.03 0.04 -0.02 0.20 -0.02 0.14 0.43 -0.09 0.34 6 6 -0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 7 1 -0.03 0.04 0.02 -0.20 -0.02 -0.14 -0.43 -0.09 -0.34 8 6 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.02 9 1 -0.30 -0.07 -0.13 0.06 0.00 0.02 -0.20 -0.09 -0.13 10 1 -0.27 -0.04 -0.16 0.09 0.02 0.08 0.12 0.04 0.14 11 6 0.05 -0.01 0.04 -0.04 0.00 0.05 0.02 -0.01 -0.02 12 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 -0.02 -0.01 0.02 13 1 -0.13 0.11 -0.06 0.54 0.00 0.12 -0.25 0.01 -0.07 14 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 0.08 0.02 0.04 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 -0.08 0.02 -0.04 16 1 0.13 0.11 0.06 -0.54 0.00 -0.12 0.25 0.01 0.07 19 20 21 A A A Frequencies -- 1176.2651 1176.5420 1213.2673 Red. masses -- 1.3116 1.1830 1.4723 Frc consts -- 1.0692 0.9648 1.2769 IR Inten -- 0.4521 59.4591 1.0177 Raman Activ -- 0.7603 1.2890 12.8568 Depolar (P) -- 0.7479 0.5367 0.1318 Depolar (U) -- 0.8558 0.6985 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.04 0.04 0.01 0.04 0.07 0.01 -0.04 2 1 -0.42 0.09 -0.17 -0.40 -0.03 -0.10 0.17 0.26 -0.11 3 1 -0.29 0.03 -0.11 -0.11 0.04 -0.17 -0.28 0.04 0.01 4 6 -0.01 0.01 -0.02 0.01 -0.01 -0.02 -0.07 0.08 0.05 5 1 -0.03 0.02 -0.04 -0.05 -0.14 0.02 0.17 0.46 -0.02 6 6 0.01 0.02 0.02 0.00 0.01 -0.03 -0.07 -0.08 0.05 7 1 0.02 0.04 0.04 -0.05 0.14 0.02 0.17 -0.46 -0.02 8 6 -0.06 -0.02 -0.04 0.05 0.00 0.04 0.07 -0.01 -0.04 9 1 0.36 0.09 0.15 -0.45 0.02 -0.12 0.17 -0.26 -0.11 10 1 0.27 0.02 0.09 -0.15 -0.05 -0.18 -0.28 -0.04 0.01 11 6 0.08 -0.02 0.03 0.04 0.01 0.02 0.02 0.01 0.01 12 6 -0.07 -0.02 -0.03 0.05 -0.01 0.03 0.02 -0.01 0.01 13 1 -0.28 0.08 -0.08 -0.29 0.13 -0.09 -0.12 0.06 -0.04 14 1 -0.34 0.11 -0.14 -0.25 0.10 -0.11 -0.14 0.06 -0.06 15 1 0.30 0.10 0.12 -0.30 -0.11 -0.12 -0.14 -0.06 -0.06 16 1 0.24 0.06 0.06 -0.33 -0.14 -0.10 -0.12 -0.06 -0.05 22 23 24 A A A Frequencies -- 1230.9053 1349.8179 1387.0622 Red. masses -- 1.5184 1.8537 1.5028 Frc consts -- 1.3554 1.9899 1.7035 IR Inten -- 0.4122 0.6853 0.0016 Raman Activ -- 5.5598 41.4624 1.6332 Depolar (P) -- 0.7500 0.1504 0.7500 Depolar (U) -- 0.8571 0.2615 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 2 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 3 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 4 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 5 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 6 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 7 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 8 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 9 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 10 1 0.39 -0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 11 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 12 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.12 14 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.35 -0.07 15 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.09 -0.35 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 25 26 27 A A A Frequencies -- 1401.3853 1438.6305 1597.4475 Red. masses -- 1.4783 1.5603 1.2300 Frc consts -- 1.7105 1.9026 1.8494 IR Inten -- 0.0237 0.4910 2.9586 Raman Activ -- 4.8419 5.5030 5.3719 Depolar (P) -- 0.7500 0.3037 0.7500 Depolar (U) -- 0.8571 0.4660 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 2 1 -0.21 -0.21 0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 3 1 0.06 0.00 0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 4 6 0.04 -0.01 -0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 5 1 0.16 0.27 -0.17 0.21 0.44 -0.23 -0.13 -0.37 0.10 6 6 -0.04 -0.01 0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 7 1 -0.16 0.27 0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 8 6 0.05 0.01 -0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 9 1 0.21 -0.21 -0.11 -0.22 0.21 0.11 0.10 -0.34 -0.09 10 1 -0.06 0.00 -0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 11 6 -0.03 0.00 0.08 -0.01 0.09 -0.01 0.00 0.00 0.00 12 6 0.03 0.00 -0.08 -0.01 -0.09 -0.01 0.00 0.00 0.00 13 1 -0.08 0.30 -0.10 0.09 0.16 -0.02 0.01 0.01 0.00 14 1 0.17 -0.33 -0.03 0.07 0.15 0.08 0.01 0.00 0.01 15 1 -0.17 -0.33 0.03 0.07 -0.15 0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1142 1634.0048 1690.4430 Red. masses -- 1.1065 1.8257 1.2488 Frc consts -- 1.7388 2.8721 2.1025 IR Inten -- 2.7766 7.5463 3.6964 Raman Activ -- 4.4634 11.8130 12.2709 Depolar (P) -- 0.7500 0.4571 0.5176 Depolar (U) -- 0.8571 0.6274 0.6821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 2 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 3 1 -0.01 0.00 0.00 -0.26 -0.06 0.33 -0.13 0.00 0.31 4 6 0.00 0.00 0.00 0.03 0.18 -0.02 -0.01 -0.01 0.01 5 1 -0.01 -0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 6 6 0.00 0.00 0.00 0.03 -0.18 -0.02 -0.01 0.01 0.01 7 1 0.01 -0.01 0.00 -0.20 0.31 0.16 0.01 -0.02 0.01 8 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 9 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 10 1 0.01 0.00 0.00 -0.26 0.06 0.33 -0.13 0.00 0.31 11 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 12 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 13 1 -0.19 -0.40 0.24 0.13 0.15 -0.07 -0.17 -0.26 0.18 14 1 -0.01 -0.38 -0.31 0.05 0.15 0.14 -0.02 -0.25 -0.25 15 1 0.01 -0.38 0.31 0.05 -0.15 0.14 -0.02 0.25 -0.25 16 1 0.19 -0.40 -0.24 0.13 -0.15 -0.07 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.7624 1736.3266 3315.6884 Red. masses -- 1.8387 2.0132 1.0596 Frc consts -- 3.2228 3.5761 6.8633 IR Inten -- 2.7599 2.7278 1.8756 Raman Activ -- 16.6119 9.1865 7.3500 Depolar (P) -- 0.7300 0.7500 0.7499 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.05 -0.08 -0.08 0.09 -0.01 -0.02 0.01 2 1 0.07 0.38 -0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 3 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 0.02 0.30 0.04 4 6 0.04 0.11 -0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 5 1 -0.07 -0.12 0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 6 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 7 1 -0.07 0.12 0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 8 6 -0.05 0.07 0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 9 1 0.07 -0.38 -0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 10 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 -0.02 0.30 -0.04 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 14 1 0.04 -0.22 -0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 15 1 0.04 0.22 -0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2938 3323.5642 3331.7372 Red. masses -- 1.0705 1.0626 1.0705 Frc consts -- 6.9493 6.9157 7.0011 IR Inten -- 0.8485 11.1045 32.0915 Raman Activ -- 73.5493 77.2068 8.0575 Depolar (P) -- 0.7500 0.5731 0.7493 Depolar (U) -- 0.8571 0.7286 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 -0.04 0.02 -0.01 -0.03 0.02 2 1 -0.02 0.02 0.04 0.10 -0.13 -0.29 0.11 -0.13 -0.31 3 1 -0.01 -0.21 -0.03 0.04 0.54 0.07 0.03 0.45 0.06 4 6 0.02 -0.02 -0.03 -0.01 0.01 0.01 0.02 -0.01 -0.02 5 1 -0.26 0.24 0.37 0.13 -0.12 -0.19 -0.18 0.17 0.26 6 6 -0.02 -0.02 0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 7 1 0.26 0.24 -0.37 0.13 0.12 -0.19 0.18 0.17 -0.26 8 6 0.00 0.02 0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 9 1 0.02 0.02 -0.04 0.10 0.13 -0.29 -0.11 -0.13 0.31 10 1 0.01 -0.21 0.03 0.04 -0.54 0.07 -0.03 0.46 -0.06 11 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.03 -0.11 -0.20 0.01 -0.05 -0.08 -0.01 0.05 0.09 14 1 -0.16 -0.18 0.27 -0.07 -0.07 0.11 0.06 0.07 -0.10 15 1 0.17 -0.18 -0.27 -0.06 0.07 0.11 -0.07 0.07 0.11 16 1 -0.03 -0.11 0.20 0.01 0.05 -0.08 0.01 0.05 -0.10 37 38 39 A A A Frequencies -- 3334.8566 3348.1131 3395.6075 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9809 7.1997 7.5512 IR Inten -- 12.8905 14.2340 0.4631 Raman Activ -- 127.7035 227.4699 57.7670 Depolar (P) -- 0.0865 0.1187 0.7500 Depolar (U) -- 0.1592 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 2 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.17 3 1 0.01 0.13 0.02 0.01 0.19 0.02 0.01 0.14 0.01 4 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 5 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 6 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 7 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 8 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 9 1 0.01 0.02 -0.03 0.07 0.09 -0.21 0.06 0.07 -0.17 10 1 0.01 -0.13 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 11 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 12 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 13 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.48 14 1 0.26 0.27 -0.42 0.03 0.03 -0.04 0.16 0.17 -0.24 15 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.18 0.25 16 1 -0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.3388 3408.9845 3425.5875 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6130 7.7088 IR Inten -- 12.8585 4.8139 20.2194 Raman Activ -- 14.3961 80.7587 37.7481 Depolar (P) -- 0.7495 0.7158 0.6937 Depolar (U) -- 0.8568 0.8344 0.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.05 0.01 -0.05 -0.04 0.00 0.01 0.01 2 1 -0.17 0.20 0.51 -0.16 0.19 0.48 0.04 -0.05 -0.12 3 1 0.03 0.37 0.03 0.03 0.35 0.03 -0.01 -0.08 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.04 0.04 0.06 -0.05 0.05 0.07 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.04 0.03 -0.05 -0.05 -0.05 0.08 0.01 0.01 -0.01 8 6 -0.01 -0.04 0.04 0.01 0.05 -0.05 0.00 -0.01 0.01 9 1 0.16 0.18 -0.47 -0.18 -0.20 0.52 0.04 0.05 -0.12 10 1 -0.03 0.34 -0.03 0.03 -0.39 0.04 -0.01 0.08 -0.01 11 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 0.01 0.06 12 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 -0.01 0.06 13 1 -0.02 0.09 0.16 0.02 -0.08 -0.13 0.06 -0.29 -0.48 14 1 -0.06 -0.07 0.10 0.04 0.04 -0.06 0.18 0.20 -0.28 15 1 0.07 -0.07 -0.11 0.03 -0.03 -0.05 0.18 -0.20 -0.28 16 1 0.02 0.10 -0.17 0.02 0.07 -0.11 0.06 0.28 -0.48 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.99132 498.01574 766.52725 X 0.99975 -0.00001 -0.02224 Y 0.00001 1.00000 0.00000 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17392 0.11300 Rotational constants (GHZ): 4.44527 3.62386 2.35444 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.5 (Joules/Mol) 95.29935 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.64 409.13 466.84 614.26 685.39 (Kelvin) 816.48 962.30 1051.15 1135.90 1248.60 1289.67 1390.55 1503.77 1568.75 1579.69 1605.65 1648.72 1692.38 1692.78 1745.62 1771.00 1942.08 1995.67 2016.28 2069.87 2298.37 2349.68 2350.97 2432.17 2481.55 2498.18 4770.53 4775.72 4781.86 4793.62 4798.11 4817.18 4885.52 4903.83 4904.76 4928.65 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157557 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122929 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445651 Sum of electronic and thermal Enthalpies= -231.444707 Sum of electronic and thermal Free Energies= -231.480280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.704 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.742 9.199 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.287 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286284D-56 -56.543202 -130.195535 Total V=0 0.204937D+14 13.311621 30.651139 Vib (Bot) 0.695040D-69 -69.157990 -159.242157 Vib (Bot) 1 0.121128D+01 0.083244 0.191677 Vib (Bot) 2 0.674550D+00 -0.170986 -0.393709 Vib (Bot) 3 0.577795D+00 -0.238226 -0.548535 Vib (Bot) 4 0.409090D+00 -0.388182 -0.893821 Vib (Bot) 5 0.352175D+00 -0.453242 -1.043628 Vib (Bot) 6 0.271883D+00 -0.565619 -1.302385 Vib (V=0) 0.497546D+01 0.696833 1.604518 Vib (V=0) 1 0.181042D+01 0.257779 0.593558 Vib (V=0) 2 0.133965D+01 0.126992 0.292411 Vib (V=0) 3 0.126410D+01 0.101781 0.234360 Vib (V=0) 4 0.114603D+01 0.059196 0.136303 Vib (V=0) 5 0.111158D+01 0.045940 0.105780 Vib (V=0) 6 0.106914D+01 0.029035 0.066854 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140926D+06 5.148990 11.855988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038924 -0.000007526 -0.000014188 2 1 0.000004835 -0.000003107 -0.000006806 3 1 0.000000840 -0.000000109 -0.000003649 4 6 0.000018858 -0.000037017 0.000027669 5 1 0.000007527 -0.000003183 -0.000004438 6 6 -0.000010467 0.000045759 0.000020017 7 1 0.000005917 0.000001475 -0.000004703 8 6 -0.000029855 0.000003124 -0.000002083 9 1 -0.000001092 -0.000000643 0.000000406 10 1 0.000006508 0.000002012 -0.000001449 11 6 0.000017592 -0.000050788 0.000014287 12 6 0.000021356 0.000043045 -0.000032996 13 1 -0.000005281 0.000008702 -0.000014695 14 1 -0.000000051 0.000002631 0.000007791 15 1 0.000000251 -0.000005365 0.000000478 16 1 0.000001988 0.000000989 0.000014357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050788 RMS 0.000017784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050954 RMS 0.000006041 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 --- -0.03200 0.00096 0.00504 0.00692 0.00915 Eigenvalues --- 0.00984 0.01190 0.01241 0.01260 0.01528 Eigenvalues --- 0.01675 0.01743 0.01989 0.02143 0.02362 Eigenvalues --- 0.02750 0.02984 0.03328 0.03668 0.04990 Eigenvalues --- 0.05040 0.06052 0.06344 0.06774 0.08830 Eigenvalues --- 0.09121 0.11146 0.12893 0.27688 0.28296 Eigenvalues --- 0.29882 0.30949 0.31004 0.32051 0.32482 Eigenvalues --- 0.33078 0.34878 0.38738 0.39214 0.40210 Eigenvalues --- 0.42265 0.55127 Eigenvalue 1 is -3.20D-02 should be greater than 0.000000 Eigenvector: R17 R4 R21 R8 D28 1 0.33602 0.33602 0.21626 0.21625 -0.17089 D2 R18 R6 R5 R19 1 0.17088 0.16653 0.16648 0.16281 0.16273 Angle between quadratic step and forces= 78.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013050 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R2 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03010 R3 2.58896 -0.00002 0.00000 -0.00012 -0.00012 2.58883 R4 4.17572 0.00000 0.00000 0.00016 0.00016 4.17587 R5 4.69587 0.00001 0.00000 -0.00009 -0.00009 4.69578 R6 4.67468 0.00001 0.00000 0.00019 0.00019 4.67487 R7 4.50829 0.00000 0.00000 -0.00011 -0.00011 4.50818 R8 5.04938 0.00000 0.00000 -0.00005 -0.00005 5.04933 R9 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R10 2.63529 -0.00005 0.00000 -0.00004 -0.00004 2.63524 R11 5.33696 -0.00001 0.00000 0.00015 0.00015 5.33710 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.58891 -0.00001 0.00000 -0.00008 -0.00008 2.58883 R14 5.33703 0.00000 0.00000 0.00007 0.00007 5.33710 R15 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R16 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03010 R17 4.17562 0.00001 0.00000 0.00025 0.00025 4.17587 R18 4.67488 0.00001 0.00000 -0.00001 -0.00001 4.67487 R19 4.69548 0.00000 0.00000 0.00030 0.00030 4.69578 R20 4.50793 0.00000 0.00000 0.00025 0.00025 4.50818 R21 5.04936 0.00000 0.00000 -0.00003 -0.00003 5.04933 R22 2.60004 -0.00004 0.00000 -0.00014 -0.00014 2.59990 R23 2.02346 0.00001 0.00000 0.00004 0.00004 2.02351 R24 2.02910 0.00000 0.00000 0.00001 0.00001 2.02911 R25 2.02911 0.00000 0.00000 0.00000 0.00000 2.02911 R26 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 A1 2.00105 0.00000 0.00000 0.00004 0.00004 2.00108 A2 2.10880 0.00000 0.00000 0.00002 0.00002 2.10882 A3 1.93327 0.00000 0.00000 -0.00015 -0.00015 1.93312 A4 1.23385 0.00000 0.00000 -0.00024 -0.00024 1.23362 A5 2.09375 0.00000 0.00000 0.00003 0.00003 2.09378 A6 1.52757 0.00000 0.00000 -0.00024 -0.00024 1.52733 A7 1.58414 0.00000 0.00000 0.00003 0.00003 1.58417 A8 1.62243 0.00000 0.00000 0.00018 0.00018 1.62261 A9 2.21765 0.00000 0.00000 0.00000 0.00000 2.21766 A10 0.74744 0.00000 0.00000 0.00000 0.00000 0.74744 A11 2.07551 0.00000 0.00000 -0.00004 -0.00004 2.07546 A12 2.12005 0.00000 0.00000 0.00006 0.00006 2.12011 A13 2.06430 0.00000 0.00000 -0.00004 -0.00004 2.06425 A14 2.11219 0.00000 0.00000 -0.00009 -0.00009 2.11209 A15 1.56746 0.00000 0.00000 0.00003 0.00003 1.56749 A16 2.06428 0.00000 0.00000 -0.00002 -0.00002 2.06425 A17 2.12009 0.00000 0.00000 0.00002 0.00002 2.12011 A18 1.56753 0.00000 0.00000 -0.00005 -0.00005 1.56749 A19 2.07551 0.00000 0.00000 -0.00004 -0.00004 2.07546 A20 2.11227 0.00000 0.00000 -0.00018 -0.00018 2.11209 A21 2.10879 0.00000 0.00000 0.00002 0.00002 2.10882 A22 2.09372 0.00000 0.00000 0.00006 0.00006 2.09378 A23 2.21768 0.00000 0.00000 -0.00003 -0.00003 2.21766 A24 1.62272 0.00000 0.00000 -0.00012 -0.00012 1.62261 A25 2.00109 0.00000 0.00000 0.00000 0.00000 2.00108 A26 1.23351 0.00000 0.00000 0.00010 0.00010 1.23362 A27 1.93313 0.00000 0.00000 -0.00001 -0.00001 1.93312 A28 1.58441 0.00000 0.00000 -0.00024 -0.00024 1.58417 A29 1.52739 0.00000 0.00000 -0.00006 -0.00006 1.52733 A30 0.74749 0.00000 0.00000 -0.00005 -0.00005 0.74744 A31 1.90483 0.00000 0.00000 0.00005 0.00005 1.90489 A32 0.72167 0.00000 0.00000 0.00001 0.00001 0.72168 A33 0.82532 0.00000 0.00000 -0.00004 -0.00004 0.82528 A34 1.72036 0.00000 0.00000 0.00020 0.00020 1.72057 A35 2.05329 0.00000 0.00000 -0.00018 -0.00018 2.05311 A36 1.30820 0.00000 0.00000 -0.00011 -0.00011 1.30810 A37 0.79077 0.00000 0.00000 -0.00003 -0.00003 0.79074 A38 2.30511 0.00000 0.00000 0.00005 0.00005 2.30516 A39 1.36169 0.00000 0.00000 -0.00026 -0.00026 1.36143 A40 1.40478 0.00000 0.00000 0.00014 0.00014 1.40492 A41 1.57416 0.00000 0.00000 -0.00006 -0.00006 1.57411 A42 1.45158 0.00000 0.00000 0.00005 0.00005 1.45163 A43 2.07920 0.00000 0.00000 -0.00005 -0.00005 2.07915 A44 2.09399 0.00000 0.00000 0.00001 0.00001 2.09400 A45 2.09013 0.00000 0.00000 0.00002 0.00002 2.09015 A46 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01004 A47 0.82531 0.00000 0.00000 -0.00003 -0.00003 0.82528 A48 0.79075 0.00000 0.00000 -0.00001 -0.00001 0.79074 A49 1.57403 0.00000 0.00000 0.00008 0.00008 1.57411 A50 2.07928 0.00000 0.00000 -0.00013 -0.00013 2.07915 A51 1.45168 0.00000 0.00000 -0.00004 -0.00004 1.45163 A52 1.90493 0.00000 0.00000 -0.00004 -0.00004 1.90489 A53 0.72170 0.00000 0.00000 -0.00001 -0.00001 0.72168 A54 1.72070 0.00000 0.00000 -0.00013 -0.00013 1.72057 A55 1.30811 0.00000 0.00000 -0.00001 -0.00001 1.30810 A56 2.05307 0.00000 0.00000 0.00005 0.00005 2.05311 A57 2.30517 0.00000 0.00000 -0.00001 -0.00001 2.30516 A58 1.40514 0.00000 0.00000 -0.00022 -0.00022 1.40492 A59 1.36133 0.00000 0.00000 0.00010 0.00010 1.36143 A60 2.09010 0.00000 0.00000 0.00005 0.00005 2.09015 A61 2.09394 0.00000 0.00000 0.00006 0.00006 2.09400 A62 2.01011 0.00000 0.00000 -0.00007 -0.00007 2.01004 D1 2.79394 0.00000 0.00000 0.00022 0.00022 2.79416 D2 -0.58206 0.00000 0.00000 0.00009 0.00009 -0.58197 D3 0.09259 0.00000 0.00000 0.00000 0.00000 0.09259 D4 2.99978 0.00000 0.00000 -0.00013 -0.00013 2.99965 D5 -1.45805 0.00000 0.00000 0.00017 0.00017 -1.45788 D6 1.44914 0.00000 0.00000 0.00004 0.00004 1.44918 D7 -1.95023 0.00000 0.00000 -0.00009 -0.00009 -1.95033 D8 0.95695 0.00000 0.00000 -0.00022 -0.00022 0.95673 D9 -2.90864 0.00000 0.00000 0.00012 0.00012 -2.90851 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 -0.71484 0.00000 0.00000 -0.00013 -0.00013 -0.71497 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.90874 0.00000 0.00000 -0.00023 -0.00023 2.90851 D14 2.19380 0.00000 0.00000 -0.00026 -0.00026 2.19354 D15 -2.19365 0.00000 0.00000 0.00011 0.00011 -2.19354 D16 0.71509 0.00000 0.00000 -0.00011 -0.00011 0.71497 D17 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D18 2.35697 0.00000 0.00000 0.00004 0.00004 2.35701 D19 1.33757 0.00000 0.00000 -0.00002 -0.00002 1.33755 D20 -2.15437 0.00000 0.00000 0.00038 0.00038 -2.15400 D21 -0.05672 0.00000 0.00000 0.00039 0.00039 -0.05633 D22 1.95146 0.00000 0.00000 0.00041 0.00041 1.95186 D23 -1.77214 0.00000 0.00000 -0.00004 -0.00004 -1.77218 D24 -2.79154 0.00000 0.00000 -0.00009 -0.00009 -2.79164 D25 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D26 2.09735 0.00000 0.00000 0.00032 0.00032 2.09767 D27 -2.17766 0.00000 0.00000 0.00033 0.00033 -2.17732 D28 0.58195 0.00000 0.00000 0.00002 0.00002 0.58197 D29 -2.99988 0.00000 0.00000 0.00023 0.00023 -2.99965 D30 -0.95661 0.00000 0.00000 -0.00012 -0.00012 -0.95673 D31 -1.44928 0.00000 0.00000 0.00010 0.00010 -1.44918 D32 -2.79396 0.00000 0.00000 -0.00020 -0.00020 -2.79416 D33 -0.09260 0.00000 0.00000 0.00001 0.00001 -0.09259 D34 1.95067 0.00000 0.00000 -0.00034 -0.00034 1.95033 D35 1.45800 0.00000 0.00000 -0.00012 -0.00012 1.45788 D36 1.77212 0.00000 0.00000 0.00006 0.00006 1.77218 D37 2.79157 0.00000 0.00000 0.00006 0.00006 2.79164 D38 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D39 2.17695 0.00000 0.00000 0.00037 0.00037 2.17732 D40 -2.09792 0.00000 0.00000 0.00025 0.00025 -2.09767 D41 -2.35694 0.00000 0.00000 -0.00007 -0.00007 -2.35701 D42 -1.33749 0.00000 0.00000 -0.00007 -0.00007 -1.33755 D43 2.15382 0.00000 0.00000 0.00017 0.00017 2.15400 D44 -1.95210 0.00000 0.00000 0.00024 0.00024 -1.95186 D45 0.05621 0.00000 0.00000 0.00012 0.00012 0.05633 D46 0.37602 0.00000 0.00000 -0.00031 -0.00031 0.37571 D47 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D48 -0.43944 0.00000 0.00000 -0.00031 -0.00031 -0.43975 D49 0.04167 0.00000 0.00000 -0.00053 -0.00053 0.04114 D50 -1.79235 0.00000 0.00000 -0.00023 -0.00023 -1.79258 D51 1.81108 0.00000 0.00000 -0.00033 -0.00032 1.81075 D52 0.81569 0.00000 0.00000 -0.00023 -0.00023 0.81546 D53 0.44006 0.00000 0.00000 -0.00031 -0.00031 0.43975 D54 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D55 0.48134 0.00000 0.00000 -0.00045 -0.00045 0.48089 D56 -1.35268 0.00000 0.00000 -0.00015 -0.00015 -1.35283 D57 2.25075 0.00000 0.00000 -0.00024 -0.00024 2.25051 D58 0.33509 0.00000 0.00000 -0.00052 -0.00052 0.33457 D59 -0.04054 0.00000 0.00000 -0.00060 -0.00060 -0.04114 D60 -0.48037 0.00000 0.00000 -0.00052 -0.00052 -0.48089 D61 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D62 -1.83328 0.00000 0.00000 -0.00044 -0.00044 -1.83372 D63 1.77015 0.00000 0.00000 -0.00053 -0.00053 1.76961 D64 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D65 -0.37548 0.00000 0.00000 -0.00023 -0.00023 -0.37571 D66 -0.81531 0.00000 0.00000 -0.00015 -0.00015 -0.81546 D67 -0.33420 0.00000 0.00000 -0.00037 -0.00037 -0.33457 D68 -2.16822 0.00000 0.00000 -0.00007 -0.00007 -2.16829 D69 1.43521 0.00000 0.00000 -0.00016 -0.00016 1.43505 D70 -1.43487 0.00000 0.00000 -0.00018 -0.00018 -1.43505 D71 -1.81050 0.00000 0.00000 -0.00026 -0.00026 -1.81075 D72 -2.25033 0.00000 0.00000 -0.00018 -0.00018 -2.25051 D73 -1.76922 0.00000 0.00000 -0.00040 -0.00040 -1.76961 D74 2.67995 0.00000 0.00000 -0.00010 -0.00010 2.67985 D75 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D76 2.16852 0.00000 0.00000 -0.00024 -0.00024 2.16829 D77 1.79290 0.00000 0.00000 -0.00032 -0.00032 1.79258 D78 1.35307 0.00000 0.00000 -0.00024 -0.00024 1.35283 D79 1.83418 0.00000 0.00000 -0.00046 -0.00046 1.83372 D80 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D81 -2.67960 0.00000 0.00000 -0.00025 -0.00025 -2.67985 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.226248D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2097 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4849 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4737 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3857 -DE/DX = 0.0 ! ! R8 R(3,11) 2.672 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3945 -DE/DX = -0.0001 ! ! R11 R(4,11) 2.8242 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R13 R(6,8) 1.37 -DE/DX = 0.0 ! ! R14 R(6,12) 2.8242 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R17 R(8,12) 2.2096 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4738 -DE/DX = 0.0 ! ! R19 R(8,16) 2.4847 -DE/DX = 0.0 ! ! R20 R(9,12) 2.3855 -DE/DX = 0.0 ! ! R21 R(10,12) 2.672 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R26 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8254 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.7681 -DE/DX = 0.0 ! ! A4 A(2,1,14) 70.6945 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9628 -DE/DX = 0.0 ! ! A6 A(3,1,13) 87.5235 -DE/DX = 0.0 ! ! A7 A(3,1,14) 90.7646 -DE/DX = 0.0 ! ! A8 A(4,1,13) 92.9582 -DE/DX = 0.0 ! ! A9 A(4,1,14) 127.0622 -DE/DX = 0.0 ! ! A10 A(13,1,14) 42.8253 -DE/DX = 0.0 ! ! A11 A(1,4,5) 118.9177 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.4699 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.2756 -DE/DX = 0.0 ! ! A14 A(5,4,11) 121.0194 -DE/DX = 0.0 ! ! A15 A(6,4,11) 89.8087 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.2743 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.4723 -DE/DX = 0.0 ! ! A18 A(4,6,12) 89.8129 -DE/DX = 0.0 ! ! A19 A(7,6,8) 118.9177 -DE/DX = 0.0 ! ! A20 A(7,6,12) 121.0243 -DE/DX = 0.0 ! ! A21 A(6,8,9) 120.8248 -DE/DX = 0.0 ! ! A22 A(6,8,10) 119.9613 -DE/DX = 0.0 ! ! A23 A(6,8,15) 127.0639 -DE/DX = 0.0 ! ! A24 A(6,8,16) 92.9751 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.6538 -DE/DX = 0.0 ! ! A26 A(9,8,15) 70.675 -DE/DX = 0.0 ! ! A27 A(9,8,16) 110.7601 -DE/DX = 0.0 ! ! A28 A(10,8,15) 90.7802 -DE/DX = 0.0 ! ! A29 A(10,8,16) 87.513 -DE/DX = 0.0 ! ! A30 A(15,8,16) 42.828 -DE/DX = 0.0 ! ! A31 A(1,11,12) 109.139 -DE/DX = 0.0 ! ! A32 A(2,11,3) 41.3486 -DE/DX = 0.0 ! ! A33 A(2,11,4) 47.2873 -DE/DX = 0.0 ! ! A34 A(2,11,12) 98.5695 -DE/DX = 0.0 ! ! A35 A(2,11,13) 117.6446 -DE/DX = 0.0 ! ! A36 A(2,11,14) 74.9545 -DE/DX = 0.0 ! ! A37 A(3,11,4) 45.3079 -DE/DX = 0.0 ! ! A38 A(3,11,12) 132.0729 -DE/DX = 0.0 ! ! A39 A(3,11,13) 78.0191 -DE/DX = 0.0 ! ! A40 A(3,11,14) 80.4882 -DE/DX = 0.0 ! ! A41 A(4,11,12) 90.193 -DE/DX = 0.0 ! ! A42 A(4,11,13) 83.1694 -DE/DX = 0.0 ! ! A43 A(4,11,14) 119.1293 -DE/DX = 0.0 ! ! A44 A(12,11,13) 119.9767 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.7557 -DE/DX = 0.0 ! ! A46 A(13,11,14) 115.1676 -DE/DX = 0.0 ! ! A47 A(6,12,9) 47.287 -DE/DX = 0.0 ! ! A48 A(6,12,10) 45.3068 -DE/DX = 0.0 ! ! A49 A(6,12,11) 90.1854 -DE/DX = 0.0 ! ! A50 A(6,12,15) 119.1339 -DE/DX = 0.0 ! ! A51 A(6,12,16) 83.175 -DE/DX = 0.0 ! ! A52 A(8,12,11) 109.1443 -DE/DX = 0.0 ! ! A53 A(9,12,10) 41.3501 -DE/DX = 0.0 ! ! A54 A(9,12,11) 98.5887 -DE/DX = 0.0 ! ! A55 A(9,12,15) 74.949 -DE/DX = 0.0 ! ! A56 A(9,12,16) 117.632 -DE/DX = 0.0 ! ! A57 A(10,12,11) 132.0767 -DE/DX = 0.0 ! ! A58 A(10,12,15) 80.5086 -DE/DX = 0.0 ! ! A59 A(10,12,16) 77.9987 -DE/DX = 0.0 ! ! A60 A(11,12,15) 119.754 -DE/DX = 0.0 ! ! A61 A(11,12,16) 119.9737 -DE/DX = 0.0 ! ! A62 A(15,12,16) 115.171 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 160.081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.3494 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 5.3052 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 171.8748 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -83.5401 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 83.0295 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -111.7401 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 54.8295 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -166.6526 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) 0.0056 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -40.9574 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) 0.0004 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 166.6585 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) 125.6955 -DE/DX = 0.0 ! ! D15 D(11,4,6,7) -125.6866 -DE/DX = 0.0 ! ! D16 D(11,4,6,8) 40.9715 -DE/DX = 0.0 ! ! D17 D(11,4,6,12) 0.0085 -DE/DX = 0.0 ! ! D18 D(5,4,11,2) 135.0446 -DE/DX = 0.0 ! ! D19 D(5,4,11,3) 76.6372 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) -123.4365 -DE/DX = 0.0 ! ! D21 D(5,4,11,13) -3.2499 -DE/DX = 0.0 ! ! D22 D(5,4,11,14) 111.8103 -DE/DX = 0.0 ! ! D23 D(6,4,11,2) -101.5363 -DE/DX = 0.0 ! ! D24 D(6,4,11,3) -159.9437 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) -0.0174 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) 120.1692 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) -124.7707 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) 33.343 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) -171.8804 -DE/DX = 0.0 ! ! D30 D(4,6,8,15) -54.8096 -DE/DX = 0.0 ! ! D31 D(4,6,8,16) -83.0376 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) -160.0823 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -5.3057 -DE/DX = 0.0 ! ! D34 D(7,6,8,15) 111.7651 -DE/DX = 0.0 ! ! D35 D(7,6,8,16) 83.5371 -DE/DX = 0.0 ! ! D36 D(4,6,12,9) 101.5349 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 159.9453 -DE/DX = 0.0 ! ! D38 D(4,6,12,11) -0.0174 -DE/DX = 0.0 ! ! D39 D(4,6,12,15) 124.7303 -DE/DX = 0.0 ! ! D40 D(4,6,12,16) -120.2018 -DE/DX = 0.0 ! ! D41 D(7,6,12,9) -135.0427 -DE/DX = 0.0 ! ! D42 D(7,6,12,10) -76.6323 -DE/DX = 0.0 ! ! D43 D(7,6,12,11) 123.4049 -DE/DX = 0.0 ! ! D44 D(7,6,12,15) -111.8473 -DE/DX = 0.0 ! ! D45 D(7,6,12,16) 3.2206 -DE/DX = 0.0 ! ! D46 D(1,11,12,6) 21.5444 -DE/DX = 0.0 ! ! D47 D(1,11,12,8) 0.0226 -DE/DX = 0.0 ! ! D48 D(1,11,12,9) -25.1779 -DE/DX = 0.0 ! ! D49 D(1,11,12,10) 2.3877 -DE/DX = 0.0 ! ! D50 D(1,11,12,15) -102.6939 -DE/DX = 0.0 ! ! D51 D(1,11,12,16) 103.7672 -DE/DX = 0.0 ! ! D52 D(2,11,12,6) 46.7354 -DE/DX = 0.0 ! ! D53 D(2,11,12,8) 25.2136 -DE/DX = 0.0 ! ! D54 D(2,11,12,9) 0.0131 -DE/DX = 0.0 ! ! D55 D(2,11,12,10) 27.5788 -DE/DX = 0.0 ! ! D56 D(2,11,12,15) -77.5029 -DE/DX = 0.0 ! ! D57 D(2,11,12,16) 128.9583 -DE/DX = 0.0 ! ! D58 D(3,11,12,6) 19.1992 -DE/DX = 0.0 ! ! D59 D(3,11,12,8) -2.3226 -DE/DX = 0.0 ! ! D60 D(3,11,12,9) -27.5231 -DE/DX = 0.0 ! ! D61 D(3,11,12,10) 0.0426 -DE/DX = 0.0 ! ! D62 D(3,11,12,15) -105.0391 -DE/DX = 0.0 ! ! D63 D(3,11,12,16) 101.4221 -DE/DX = 0.0 ! ! D64 D(4,11,12,6) 0.0086 -DE/DX = 0.0 ! ! D65 D(4,11,12,8) -21.5132 -DE/DX = 0.0 ! ! D66 D(4,11,12,9) -46.7137 -DE/DX = 0.0 ! ! D67 D(4,11,12,10) -19.148 -DE/DX = 0.0 ! ! D68 D(4,11,12,15) -124.2297 -DE/DX = 0.0 ! ! D69 D(4,11,12,16) 82.2315 -DE/DX = 0.0 ! ! D70 D(13,11,12,6) -82.212 -DE/DX = 0.0 ! ! D71 D(13,11,12,8) -103.7338 -DE/DX = 0.0 ! ! D72 D(13,11,12,9) -128.9343 -DE/DX = 0.0 ! ! D73 D(13,11,12,10) -101.3686 -DE/DX = 0.0 ! ! D74 D(13,11,12,15) 153.5497 -DE/DX = 0.0 ! ! D75 D(13,11,12,16) 0.0109 -DE/DX = 0.0 ! ! D76 D(14,11,12,6) 124.2472 -DE/DX = 0.0 ! ! D77 D(14,11,12,8) 102.7254 -DE/DX = 0.0 ! ! D78 D(14,11,12,9) 77.5249 -DE/DX = 0.0 ! ! D79 D(14,11,12,10) 105.0906 -DE/DX = 0.0 ! ! D80 D(14,11,12,15) 0.009 -DE/DX = 0.0 ! ! D81 D(14,11,12,16) -153.5299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-262|Freq|RHF|3-21G|C6H10|ALF10|12-Mar-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requi red||0,1|C,-0.42805162,1.41245551,0.4941264|H,-0.12358372,1.04373334,1 .45221409|H,-0.3571316,2.47841955,0.38103144|C,-1.29382502,0.69721596, -0.29061215|H,-1.82939691,1.20621408,-1.07072033|C,-1.2937033,-0.69731 758,-0.29070871|H,-1.82918748,-1.20627873,-1.07089956|C,-0.42791835,-1 .41255083,0.49398198|H,-0.12352522,-1.04388946,1.4521104|H,-0.35691828 ,-2.47849718,0.3807585|C,1.52971662,0.68802955,-0.23050917|C,1.5298685 7,-0.68785405,-0.23018475|H,1.42369236,1.22280845,-1.15209581|H,2.0376 2051,1.22117713,0.55098462|H,2.0377782,-1.22049488,0.55165533|H,1.4241 307,-1.2230636,-1.15160029||Version=EM64W-G09RevC.01|State=1-A|HF=-231 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:09:58 2013.