Entering Link 1 = C:\G09W\l1.exe PID= 15040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2014 ****************************************** --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.94293 0.70437 0.50129 C -0.80777 -1.05292 -0.55698 C 0.75884 0.11152 1.3639 C 1.40062 1.17286 0.66595 C 1.94265 0.7047 -0.50115 C 1.88785 -0.79951 -0.4912 C 0.80794 -1.05313 0.55665 H 0.30179 0.18892 2.34243 C -0.75866 0.11205 -1.36376 C -1.40074 1.17305 -0.66549 H -0.30159 0.18989 -2.34223 H -1.40024 2.21025 -0.98676 C -1.8878 -0.79982 0.49087 H -1.70585 -1.26624 1.46394 H -2.84481 -1.20046 0.11423 H 0.70972 -2.04246 0.99936 H -0.7095 -2.04204 -1.00012 H -2.48182 1.28913 1.23842 H 2.84495 -1.20007 -0.1147 H 1.70595 -1.26568 -1.4644 H 1.40001 2.20994 0.98759 H 2.48134 1.28982 -1.23814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.3693 estimate D2E/DX2 ! ! R2 R(1,13) 1.5052 estimate D2E/DX2 ! ! R3 R(1,18) 1.0843 estimate D2E/DX2 ! ! R4 R(2,7) 1.9623 estimate D2E/DX2 ! ! R5 R(2,9) 1.4179 estimate D2E/DX2 ! ! R6 R(2,13) 1.5259 estimate D2E/DX2 ! ! R7 R(2,16) 2.3883 estimate D2E/DX2 ! ! R8 R(2,17) 1.0883 estimate D2E/DX2 ! ! R9 R(3,4) 1.4232 estimate D2E/DX2 ! ! R10 R(3,7) 1.4179 estimate D2E/DX2 ! ! R11 R(3,8) 1.0828 estimate D2E/DX2 ! ! R12 R(4,5) 1.3693 estimate D2E/DX2 ! ! R13 R(4,21) 1.0858 estimate D2E/DX2 ! ! R14 R(5,6) 1.5052 estimate D2E/DX2 ! ! R15 R(5,22) 1.0843 estimate D2E/DX2 ! ! R16 R(6,7) 1.5259 estimate D2E/DX2 ! ! R17 R(6,19) 1.1037 estimate D2E/DX2 ! ! R18 R(6,20) 1.0943 estimate D2E/DX2 ! ! R19 R(7,16) 1.0883 estimate D2E/DX2 ! ! R20 R(7,17) 2.3883 estimate D2E/DX2 ! ! R21 R(9,10) 1.4232 estimate D2E/DX2 ! ! R22 R(9,11) 1.0828 estimate D2E/DX2 ! ! R23 R(10,12) 1.0858 estimate D2E/DX2 ! ! R24 R(13,14) 1.0943 estimate D2E/DX2 ! ! R25 R(13,15) 1.1037 estimate D2E/DX2 ! ! A1 A(10,1,13) 108.7618 estimate D2E/DX2 ! ! A2 A(10,1,18) 126.2619 estimate D2E/DX2 ! ! A3 A(13,1,18) 124.1823 estimate D2E/DX2 ! ! A4 A(7,2,9) 107.126 estimate D2E/DX2 ! ! A5 A(7,2,13) 101.1327 estimate D2E/DX2 ! ! A6 A(9,2,13) 106.1987 estimate D2E/DX2 ! ! A7 A(9,2,16) 133.5655 estimate D2E/DX2 ! ! A8 A(9,2,17) 120.792 estimate D2E/DX2 ! ! A9 A(13,2,16) 94.0686 estimate D2E/DX2 ! ! A10 A(13,2,17) 119.6214 estimate D2E/DX2 ! ! A11 A(16,2,17) 80.2932 estimate D2E/DX2 ! ! A12 A(4,3,7) 108.525 estimate D2E/DX2 ! ! A13 A(4,3,8) 125.4673 estimate D2E/DX2 ! ! A14 A(7,3,8) 126.0045 estimate D2E/DX2 ! ! A15 A(3,4,5) 109.9695 estimate D2E/DX2 ! ! A16 A(3,4,21) 124.524 estimate D2E/DX2 ! ! A17 A(5,4,21) 125.3972 estimate D2E/DX2 ! ! A18 A(4,5,6) 108.7603 estimate D2E/DX2 ! ! A19 A(4,5,22) 126.2612 estimate D2E/DX2 ! ! A20 A(6,5,22) 124.183 estimate D2E/DX2 ! ! A21 A(5,6,7) 101.3261 estimate D2E/DX2 ! ! A22 A(5,6,19) 109.4718 estimate D2E/DX2 ! ! A23 A(5,6,20) 115.2061 estimate D2E/DX2 ! ! A24 A(7,6,19) 108.61 estimate D2E/DX2 ! ! A25 A(7,6,20) 114.9771 estimate D2E/DX2 ! ! A26 A(19,6,20) 107.0315 estimate D2E/DX2 ! ! A27 A(2,7,3) 107.1272 estimate D2E/DX2 ! ! A28 A(2,7,6) 101.1268 estimate D2E/DX2 ! ! A29 A(3,7,6) 106.1972 estimate D2E/DX2 ! ! A30 A(3,7,16) 120.7944 estimate D2E/DX2 ! ! A31 A(3,7,17) 133.5669 estimate D2E/DX2 ! ! A32 A(6,7,16) 119.6232 estimate D2E/DX2 ! ! A33 A(6,7,17) 94.0634 estimate D2E/DX2 ! ! A34 A(16,7,17) 80.2938 estimate D2E/DX2 ! ! A35 A(2,9,10) 108.5245 estimate D2E/DX2 ! ! A36 A(2,9,11) 126.0067 estimate D2E/DX2 ! ! A37 A(10,9,11) 125.4657 estimate D2E/DX2 ! ! A38 A(1,10,9) 109.9703 estimate D2E/DX2 ! ! A39 A(1,10,12) 125.3973 estimate D2E/DX2 ! ! A40 A(9,10,12) 124.5233 estimate D2E/DX2 ! ! A41 A(1,13,2) 101.3277 estimate D2E/DX2 ! ! A42 A(1,13,14) 115.2053 estimate D2E/DX2 ! ! A43 A(1,13,15) 109.4708 estimate D2E/DX2 ! ! A44 A(2,13,14) 114.9759 estimate D2E/DX2 ! ! A45 A(2,13,15) 108.6121 estimate D2E/DX2 ! ! A46 A(14,13,15) 107.031 estimate D2E/DX2 ! ! D1 D(13,1,10,9) -10.6008 estimate D2E/DX2 ! ! D2 D(13,1,10,12) 173.0652 estimate D2E/DX2 ! ! D3 D(18,1,10,9) 179.3169 estimate D2E/DX2 ! ! D4 D(18,1,10,12) 2.9829 estimate D2E/DX2 ! ! D5 D(10,1,13,2) 20.1162 estimate D2E/DX2 ! ! D6 D(10,1,13,14) 144.8824 estimate D2E/DX2 ! ! D7 D(10,1,13,15) -94.4703 estimate D2E/DX2 ! ! D8 D(18,1,13,2) -169.5481 estimate D2E/DX2 ! ! D9 D(18,1,13,14) -44.7819 estimate D2E/DX2 ! ! D10 D(18,1,13,15) 75.8654 estimate D2E/DX2 ! ! D11 D(9,2,7,3) 61.4536 estimate D2E/DX2 ! ! D12 D(9,2,7,6) -49.5293 estimate D2E/DX2 ! ! D13 D(13,2,7,3) -49.5329 estimate D2E/DX2 ! ! D14 D(13,2,7,6) -160.5158 estimate D2E/DX2 ! ! D15 D(7,2,9,10) -89.9719 estimate D2E/DX2 ! ! D16 D(7,2,9,11) 89.4195 estimate D2E/DX2 ! ! D17 D(13,2,9,10) 17.4802 estimate D2E/DX2 ! ! D18 D(13,2,9,11) -163.1285 estimate D2E/DX2 ! ! D19 D(16,2,9,10) -94.7467 estimate D2E/DX2 ! ! D20 D(16,2,9,11) 84.6446 estimate D2E/DX2 ! ! D21 D(17,2,9,10) 158.0396 estimate D2E/DX2 ! ! D22 D(17,2,9,11) -22.569 estimate D2E/DX2 ! ! D23 D(7,2,13,1) 89.31 estimate D2E/DX2 ! ! D24 D(7,2,13,14) -35.6105 estimate D2E/DX2 ! ! D25 D(7,2,13,15) -155.4652 estimate D2E/DX2 ! ! D26 D(9,2,13,1) -22.3868 estimate D2E/DX2 ! ! D27 D(9,2,13,14) -147.3073 estimate D2E/DX2 ! ! D28 D(9,2,13,15) 92.838 estimate D2E/DX2 ! ! D29 D(16,2,13,1) 115.3575 estimate D2E/DX2 ! ! D30 D(16,2,13,14) -9.563 estimate D2E/DX2 ! ! D31 D(16,2,13,15) -129.4177 estimate D2E/DX2 ! ! D32 D(17,2,13,1) -163.5014 estimate D2E/DX2 ! ! D33 D(17,2,13,14) 71.5781 estimate D2E/DX2 ! ! D34 D(17,2,13,15) -48.2765 estimate D2E/DX2 ! ! D35 D(7,3,4,5) -4.6196 estimate D2E/DX2 ! ! D36 D(7,3,4,21) 171.7504 estimate D2E/DX2 ! ! D37 D(8,3,4,5) 175.9978 estimate D2E/DX2 ! ! D38 D(8,3,4,21) -7.6322 estimate D2E/DX2 ! ! D39 D(4,3,7,2) -89.9578 estimate D2E/DX2 ! ! D40 D(4,3,7,6) 17.4876 estimate D2E/DX2 ! ! D41 D(4,3,7,16) 158.0508 estimate D2E/DX2 ! ! D42 D(4,3,7,17) -94.7306 estimate D2E/DX2 ! ! D43 D(8,3,7,2) 89.4206 estimate D2E/DX2 ! ! D44 D(8,3,7,6) -163.134 estimate D2E/DX2 ! ! D45 D(8,3,7,16) -22.5708 estimate D2E/DX2 ! ! D46 D(8,3,7,17) 84.6478 estimate D2E/DX2 ! ! D47 D(3,4,5,6) -10.6073 estimate D2E/DX2 ! ! D48 D(3,4,5,22) 179.3199 estimate D2E/DX2 ! ! D49 D(21,4,5,6) 173.0616 estimate D2E/DX2 ! ! D50 D(21,4,5,22) 2.9888 estimate D2E/DX2 ! ! D51 D(4,5,6,7) 20.1265 estimate D2E/DX2 ! ! D52 D(4,5,6,19) -94.4574 estimate D2E/DX2 ! ! D53 D(4,5,6,20) 144.8934 estimate D2E/DX2 ! ! D54 D(22,5,6,7) -169.5473 estimate D2E/DX2 ! ! D55 D(22,5,6,19) 75.8689 estimate D2E/DX2 ! ! D56 D(22,5,6,20) -44.7804 estimate D2E/DX2 ! ! D57 D(5,6,7,2) 89.2981 estimate D2E/DX2 ! ! D58 D(5,6,7,3) -22.3973 estimate D2E/DX2 ! ! D59 D(5,6,7,16) -163.5158 estimate D2E/DX2 ! ! D60 D(5,6,7,17) 115.3454 estimate D2E/DX2 ! ! D61 D(19,6,7,2) -155.4774 estimate D2E/DX2 ! ! D62 D(19,6,7,3) 92.8272 estimate D2E/DX2 ! ! D63 D(19,6,7,16) -48.2914 estimate D2E/DX2 ! ! D64 D(19,6,7,17) -129.4302 estimate D2E/DX2 ! ! D65 D(20,6,7,2) -35.6228 estimate D2E/DX2 ! ! D66 D(20,6,7,3) -147.3182 estimate D2E/DX2 ! ! D67 D(20,6,7,16) 71.5633 estimate D2E/DX2 ! ! D68 D(20,6,7,17) -9.5755 estimate D2E/DX2 ! ! D69 D(2,9,10,1) -4.619 estimate D2E/DX2 ! ! D70 D(2,9,10,12) 171.754 estimate D2E/DX2 ! ! D71 D(11,9,10,1) 175.9856 estimate D2E/DX2 ! ! D72 D(11,9,10,12) -7.6414 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 132 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344475 0.000000 3 C 2.897439 2.738605 0.000000 4 C 3.380224 3.365506 1.423196 0.000000 5 C 4.012803 3.264528 2.287293 1.369339 0.000000 6 C 4.233386 2.708304 2.355004 2.338087 1.505246 7 C 3.264839 1.962318 1.417910 2.306133 2.344452 8 H 2.948601 3.343622 1.082771 2.232973 3.323311 9 C 2.287301 1.417906 3.121368 3.147617 2.896956 10 C 1.369306 2.306144 3.147871 3.101667 3.380028 11 H 3.323295 2.233368 3.855659 3.593451 2.948084 12 H 2.185506 3.344242 3.819934 3.413560 3.698291 13 C 1.505243 1.525938 2.932135 3.838727 4.233202 14 H 2.205953 2.221741 2.825406 4.029414 4.588869 15 H 2.142797 2.149841 4.033519 4.894970 5.189228 16 H 3.850937 2.388337 2.185161 3.305576 3.364306 17 H 3.364275 1.088301 3.518865 4.190939 3.850640 18 H 1.084296 3.392790 3.450272 3.926137 4.789940 19 H 5.189428 3.682346 2.873742 2.885534 2.142812 20 H 4.589049 2.680952 3.285266 3.252397 2.205963 21 H 3.698437 4.231573 2.226231 1.085813 2.185535 22 H 4.789835 4.095199 3.335571 2.192527 1.084296 6 7 8 9 10 6 C 0.000000 7 C 1.525942 0.000000 8 H 3.394410 2.233356 0.000000 9 C 2.931942 2.738581 3.855679 0.000000 10 C 3.838774 3.365674 3.593702 1.423223 0.000000 11 H 3.032965 3.343599 4.723357 1.082764 2.232977 12 H 4.485057 4.231756 4.250426 2.226249 1.085813 13 C 3.901276 2.708412 3.033175 2.355021 2.338081 14 H 4.117652 2.680997 2.630560 3.285229 3.252338 15 H 4.788045 3.682399 4.098332 2.873877 2.885625 16 H 2.270390 1.088312 2.636152 3.518857 4.191093 17 H 2.923881 2.388322 4.143966 2.185123 3.305538 18 H 5.142758 4.095545 3.190261 3.335582 2.192503 19 H 1.103742 2.149817 3.799269 4.033335 4.894993 20 H 1.094306 2.221758 4.310386 2.825345 4.029541 21 H 3.388456 3.344231 2.669497 3.819659 3.413501 22 H 2.296835 3.392772 4.333922 3.449709 3.925826 11 12 13 14 15 11 H 0.000000 12 H 2.669491 0.000000 13 C 3.394415 3.388453 0.000000 14 H 4.310358 4.264418 1.094307 0.000000 15 H 3.799374 3.864174 1.103742 1.767280 0.000000 16 H 4.143955 5.146075 2.924002 2.579402 3.758606 17 H 2.636131 4.308044 2.270357 2.768776 2.551390 18 H 4.333907 2.640010 2.296826 2.680095 2.755647 19 H 4.098123 5.514741 4.788093 4.817291 5.694371 20 H 2.630500 4.686007 4.117660 4.496168 4.817238 21 H 4.250146 3.426280 4.484982 4.685841 5.514712 22 H 3.189604 3.997130 5.142512 5.600644 6.033098 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.619799 4.387347 0.000000 19 H 2.551468 3.758592 6.033366 0.000000 20 H 2.768744 2.579283 5.600863 1.767285 0.000000 21 H 4.308084 5.145905 3.997418 3.864077 4.264482 22 H 4.387382 4.619458 5.546734 2.755692 2.680112 21 22 21 H 0.000000 22 H 2.640034 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3861172 1.2977179 1.2398819 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6911790212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171241900 A.U. after 15 cycles Convg = 0.6210D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18897 -10.18896 -10.18107 -10.18107 -10.17651 Alpha occ. eigenvalues -- -10.17651 -10.17330 -10.17328 -10.17152 -10.17151 Alpha occ. eigenvalues -- -0.85673 -0.82967 -0.70913 -0.69760 -0.68339 Alpha occ. eigenvalues -- -0.67487 -0.55236 -0.54264 -0.52423 -0.50876 Alpha occ. eigenvalues -- -0.50711 -0.49236 -0.44326 -0.41434 -0.38416 Alpha occ. eigenvalues -- -0.37175 -0.36505 -0.36121 -0.35582 -0.35147 Alpha occ. eigenvalues -- -0.34874 -0.33355 -0.30783 -0.25357 -0.25078 Alpha occ. eigenvalues -- -0.16822 Alpha virt. eigenvalues -- -0.02977 0.04303 0.05054 0.10052 0.12817 Alpha virt. eigenvalues -- 0.13826 0.14804 0.14973 0.15946 0.16444 Alpha virt. eigenvalues -- 0.17326 0.17762 0.18195 0.19673 0.19842 Alpha virt. eigenvalues -- 0.21690 0.22958 0.23885 0.24160 0.24711 Alpha virt. eigenvalues -- 0.30824 0.33746 0.37078 0.37422 0.41722 Alpha virt. eigenvalues -- 0.43232 0.49662 0.51855 0.53867 0.56218 Alpha virt. eigenvalues -- 0.56336 0.57995 0.58248 0.59378 0.59507 Alpha virt. eigenvalues -- 0.60158 0.62447 0.62948 0.63770 0.66307 Alpha virt. eigenvalues -- 0.67870 0.70189 0.71999 0.72049 0.73681 Alpha virt. eigenvalues -- 0.78577 0.79422 0.80779 0.83611 0.83778 Alpha virt. eigenvalues -- 0.84910 0.85569 0.85718 0.85775 0.86819 Alpha virt. eigenvalues -- 0.87268 0.88426 0.90484 0.92821 0.93271 Alpha virt. eigenvalues -- 0.93362 0.96542 0.97436 0.98798 1.00450 Alpha virt. eigenvalues -- 1.08328 1.13359 1.16964 1.17931 1.21328 Alpha virt. eigenvalues -- 1.26751 1.28332 1.33686 1.36752 1.39297 Alpha virt. eigenvalues -- 1.42929 1.43034 1.47630 1.47796 1.52602 Alpha virt. eigenvalues -- 1.52738 1.55700 1.59798 1.63397 1.66462 Alpha virt. eigenvalues -- 1.71015 1.71172 1.82810 1.84373 1.89276 Alpha virt. eigenvalues -- 1.89753 1.96270 1.96681 1.99465 2.03458 Alpha virt. eigenvalues -- 2.05003 2.05925 2.08648 2.10625 2.12353 Alpha virt. eigenvalues -- 2.13415 2.16347 2.17116 2.22198 2.26836 Alpha virt. eigenvalues -- 2.27627 2.30984 2.32020 2.37698 2.40276 Alpha virt. eigenvalues -- 2.42366 2.43785 2.46769 2.49418 2.50821 Alpha virt. eigenvalues -- 2.54354 2.63253 2.65133 2.66961 2.67656 Alpha virt. eigenvalues -- 2.68341 2.70231 2.72971 2.73095 2.94033 Alpha virt. eigenvalues -- 2.95404 2.97987 2.98911 4.08388 4.17732 Alpha virt. eigenvalues -- 4.20256 4.35095 4.37013 4.41684 4.49794 Alpha virt. eigenvalues -- 4.61985 4.63958 4.66403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018370 -0.076560 0.040622 -0.004814 -0.001792 0.000125 2 C -0.076560 5.090347 -0.034994 -0.009280 -0.008609 -0.022838 3 C 0.040622 -0.034994 4.980467 0.492184 -0.047129 -0.073713 4 C -0.004814 -0.009280 0.492184 4.802497 0.596817 -0.055896 5 C -0.001792 -0.008609 -0.047129 0.596817 5.018418 0.376127 6 C 0.000125 -0.022838 -0.073713 -0.055896 0.376127 5.079507 7 C -0.008600 0.133275 0.515080 -0.036899 -0.076556 0.373891 8 H 0.001296 -0.000628 0.363821 -0.043344 0.006071 0.006518 9 C -0.047123 0.515085 -0.042639 0.009275 0.040657 -0.007902 10 C 0.596877 -0.036894 0.009271 -0.005119 -0.004818 -0.000348 11 H 0.006069 -0.050881 -0.000055 -0.000242 0.001293 0.000283 12 H -0.055344 0.006477 0.000216 0.000418 -0.000127 -0.000017 13 C 0.376122 0.373898 -0.007900 -0.000348 0.000125 0.002465 14 H -0.030632 -0.036663 -0.001403 0.000397 0.000015 0.000296 15 H -0.034534 -0.028313 0.001554 -0.000052 -0.000045 -0.000078 16 H 0.000089 -0.021725 -0.042587 0.006792 0.004628 -0.042393 17 H 0.004628 0.360891 0.002554 0.000074 0.000090 -0.002771 18 H 0.363536 0.004654 -0.001940 0.000094 0.000012 -0.000002 19 H -0.000045 0.003740 0.000091 -0.003452 -0.034534 0.345406 20 H 0.000015 -0.003291 0.005516 0.004086 -0.030634 0.360365 21 H -0.000127 -0.000038 -0.051935 0.365138 -0.055344 0.007794 22 H 0.000012 0.000206 0.006851 -0.041496 0.363537 -0.048853 7 8 9 10 11 12 1 C -0.008600 0.001296 -0.047123 0.596877 0.006069 -0.055344 2 C 0.133275 -0.000628 0.515085 -0.036894 -0.050881 0.006477 3 C 0.515080 0.363821 -0.042639 0.009271 -0.000055 0.000216 4 C -0.036899 -0.043344 0.009275 -0.005119 -0.000242 0.000418 5 C -0.076556 0.006071 0.040657 -0.004818 0.001293 -0.000127 6 C 0.373891 0.006518 -0.007902 -0.000348 0.000283 -0.000017 7 C 5.090351 -0.050883 -0.034997 -0.009274 -0.000627 -0.000038 8 H -0.050883 0.596444 -0.000056 -0.000241 -0.000004 -0.000016 9 C -0.034997 -0.000056 4.980476 0.492145 0.363820 -0.051935 10 C -0.009274 -0.000241 0.492145 4.802469 -0.043340 0.365136 11 H -0.000627 -0.000004 0.363820 -0.043340 0.596434 -0.003037 12 H -0.000038 -0.000016 -0.051935 0.365136 -0.003037 0.614689 13 C -0.022833 0.000284 -0.073717 -0.055894 0.006518 0.007794 14 H -0.003292 0.001165 0.005515 0.004085 -0.000144 -0.000135 15 H 0.003739 0.000026 0.000093 -0.003453 -0.000199 -0.000192 16 H 0.360885 -0.003363 0.002555 0.000074 -0.000051 0.000004 17 H -0.021724 -0.000051 -0.042587 0.006791 -0.003363 -0.000133 18 H 0.000206 0.000064 0.006850 -0.041494 -0.000150 -0.004141 19 H -0.028314 -0.000199 0.001555 -0.000052 0.000026 -0.000001 20 H -0.036661 -0.000144 -0.001404 0.000397 0.001165 0.000003 21 H 0.006477 -0.003037 0.000216 0.000418 -0.000016 0.000104 22 H 0.004654 -0.000150 -0.001943 0.000095 0.000064 0.000020 13 14 15 16 17 18 1 C 0.376122 -0.030632 -0.034534 0.000089 0.004628 0.363536 2 C 0.373898 -0.036663 -0.028313 -0.021725 0.360891 0.004654 3 C -0.007900 -0.001403 0.001554 -0.042587 0.002554 -0.001940 4 C -0.000348 0.000397 -0.000052 0.006792 0.000074 0.000094 5 C 0.000125 0.000015 -0.000045 0.004628 0.000090 0.000012 6 C 0.002465 0.000296 -0.000078 -0.042393 -0.002771 -0.000002 7 C -0.022833 -0.003292 0.003739 0.360885 -0.021724 0.000206 8 H 0.000284 0.001165 0.000026 -0.003363 -0.000051 0.000064 9 C -0.073717 0.005515 0.000093 0.002555 -0.042587 0.006850 10 C -0.055894 0.004085 -0.003453 0.000074 0.006791 -0.041494 11 H 0.006518 -0.000144 -0.000199 -0.000051 -0.003363 -0.000150 12 H 0.007794 -0.000135 -0.000192 0.000004 -0.000133 -0.004141 13 C 5.079509 0.360364 0.345407 -0.002769 -0.042396 -0.048855 14 H 0.360364 0.595827 -0.037241 0.002560 0.000208 -0.000868 15 H 0.345407 -0.037241 0.598655 -0.000105 -0.000932 0.000730 16 H -0.002769 0.002560 -0.000105 0.608385 -0.002431 0.000004 17 H -0.042396 0.000208 -0.000932 -0.002431 0.608378 -0.000137 18 H -0.048855 -0.000868 0.000730 0.000004 -0.000137 0.598669 19 H -0.000078 -0.000009 0.000000 -0.000930 -0.000105 0.000000 20 H 0.000296 -0.000006 -0.000009 0.000207 0.002561 0.000000 21 H -0.000017 0.000003 -0.000001 -0.000133 0.000004 0.000020 22 H -0.000002 0.000000 0.000000 -0.000137 0.000004 0.000000 19 20 21 22 1 C -0.000045 0.000015 -0.000127 0.000012 2 C 0.003740 -0.003291 -0.000038 0.000206 3 C 0.000091 0.005516 -0.051935 0.006851 4 C -0.003452 0.004086 0.365138 -0.041496 5 C -0.034534 -0.030634 -0.055344 0.363537 6 C 0.345406 0.360365 0.007794 -0.048853 7 C -0.028314 -0.036661 0.006477 0.004654 8 H -0.000199 -0.000144 -0.003037 -0.000150 9 C 0.001555 -0.001404 0.000216 -0.001943 10 C -0.000052 0.000397 0.000418 0.000095 11 H 0.000026 0.001165 -0.000016 0.000064 12 H -0.000001 0.000003 0.000104 0.000020 13 C -0.000078 0.000296 -0.000017 -0.000002 14 H -0.000009 -0.000006 0.000003 0.000000 15 H 0.000000 -0.000009 -0.000001 0.000000 16 H -0.000930 0.000207 -0.000133 -0.000137 17 H -0.000105 0.002561 0.000004 0.000004 18 H 0.000000 0.000000 0.000020 0.000000 19 H 0.598651 -0.037240 -0.000192 0.000729 20 H -0.037240 0.595832 -0.000135 -0.000868 21 H -0.000192 -0.000135 0.614685 -0.004141 22 H 0.000729 -0.000868 -0.004141 0.598672 Mulliken atomic charges: 1 1 C -0.148189 2 C -0.157858 3 C -0.113931 4 C -0.076830 5 C -0.148200 6 C -0.297966 7 C -0.157860 8 H 0.126428 9 C -0.113938 10 C -0.076830 11 H 0.126436 12 H 0.120256 13 C -0.297974 14 H 0.139956 15 H 0.154948 16 H 0.130443 17 H 0.130448 18 H 0.122750 19 H 0.154951 20 H 0.139952 21 H 0.120259 22 H 0.122749 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025439 2 C -0.027410 3 C 0.012497 4 C 0.043428 5 C -0.025451 6 C -0.003063 7 C -0.027417 9 C 0.012498 10 C 0.043426 13 C -0.003070 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1189.7169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4142 Z= -0.0002 Tot= 0.4142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9492 YY= -56.4450 ZZ= -58.4987 XY= 0.0004 XZ= -3.0627 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3182 YY= 2.1859 ZZ= 0.1323 XY= 0.0004 XZ= -3.0627 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 2.5838 ZZZ= 0.0004 XYY= -0.0002 XXY= -1.3062 XXZ= 0.0000 XZZ= -0.0002 YZZ= 1.2792 YYZ= -0.0005 XYZ= -0.5968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.7975 YYYY= -384.5120 ZZZZ= -339.0835 XXXY= 0.0006 XXXZ= -22.4664 YYYX= -0.0001 YYYZ= 0.0009 ZZZX= -12.6229 ZZZY= -0.0002 XXYY= -207.2667 XXZZ= -210.3681 YYZZ= -120.7062 XXYZ= 0.0029 YYXZ= -0.0529 ZZXY= 0.0029 N-N= 5.186911790212D+02 E-N=-1.935798046041D+03 KE= 3.843576939887D+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 -0.000001081 0.000001018 0.000003880 2 6 0.000003513 0.000001325 -0.000001740 3 6 0.000001380 -0.000006940 0.000006772 4 6 0.000004627 -0.000005518 -0.000007395 5 6 -0.000000653 0.000002988 0.000008236 6 6 -0.000000073 0.000002987 0.000001403 7 6 -0.000001920 -0.000002609 -0.000000782 8 1 -0.000001358 0.000003425 -0.000003708 9 6 -0.000007874 0.000000255 -0.000003079 10 6 0.000000646 -0.000000700 -0.000003274 11 1 0.000002022 0.000000337 0.000000484 12 1 -0.000000244 -0.000000404 -0.000000724 13 6 -0.000004560 0.000002906 -0.000000057 14 1 -0.000002265 0.000000290 -0.000000876 15 1 0.000001582 -0.000001890 -0.000002854 16 1 0.000000904 0.000005380 -0.000000709 17 1 0.000003603 -0.000003067 0.000000542 18 1 0.000000431 0.000000725 -0.000000818 19 1 0.000000148 0.000000290 0.000001759 20 1 0.000000917 -0.000000085 0.000001063 21 1 0.000000596 -0.000000647 0.000000792 22 1 -0.000000341 -0.000000064 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008236 RMS 0.000002922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009306 RMS 0.000001918 Search for a local minimum. Step number 1 out of a maximum of 132 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 --- 0.00769 0.00770 0.01390 0.01391 0.01455 Eigenvalues --- 0.01799 0.01800 0.01829 0.01829 0.02172 Eigenvalues --- 0.02172 0.03118 0.03528 0.03894 0.03895 Eigenvalues --- 0.05116 0.05119 0.05357 0.05894 0.06987 Eigenvalues --- 0.07896 0.07941 0.08264 0.08413 0.09462 Eigenvalues --- 0.10817 0.12306 0.12838 0.15615 0.15616 Eigenvalues --- 0.15956 0.15956 0.15998 0.15998 0.16985 Eigenvalues --- 0.17555 0.21494 0.21502 0.28314 0.28362 Eigenvalues --- 0.29480 0.29742 0.30379 0.30401 0.33272 Eigenvalues --- 0.33272 0.34320 0.34320 0.35301 0.35301 Eigenvalues --- 0.35480 0.35480 0.35662 0.35662 0.39886 Eigenvalues --- 0.39886 0.40077 0.40085 0.48539 0.48545 RFO step: Lambda= 0.00000000D+00 EMin= 7.69163773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58761 0.00000 0.00000 0.00000 0.00000 2.58762 R2 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R3 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R4 3.70824 0.00001 0.00000 0.00008 0.00008 3.70833 R5 2.67945 0.00000 0.00000 0.00000 0.00000 2.67946 R6 2.88360 0.00000 0.00000 0.00001 0.00001 2.88362 R7 4.51330 0.00000 0.00000 0.00001 0.00001 4.51331 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.68945 0.00000 0.00000 0.00000 0.00000 2.68945 R10 2.67946 0.00000 0.00000 0.00000 0.00000 2.67946 R11 2.04614 0.00000 0.00000 -0.00001 -0.00001 2.04613 R12 2.58768 -0.00001 0.00000 -0.00002 -0.00002 2.58766 R13 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R14 2.84450 0.00000 0.00000 -0.00001 -0.00001 2.84449 R15 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R16 2.88361 0.00000 0.00000 0.00000 0.00000 2.88361 R17 2.08577 0.00000 0.00000 0.00000 0.00000 2.08577 R18 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R19 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R20 4.51328 0.00000 0.00000 -0.00003 -0.00003 4.51324 R21 2.68950 0.00000 0.00000 0.00000 0.00000 2.68950 R22 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R23 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R24 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R25 2.08577 0.00000 0.00000 0.00000 0.00000 2.08577 A1 1.89825 0.00000 0.00000 -0.00001 -0.00001 1.89824 A2 2.20369 0.00000 0.00000 0.00000 0.00000 2.20369 A3 2.16739 0.00000 0.00000 0.00001 0.00001 2.16740 A4 1.86970 0.00000 0.00000 0.00004 0.00004 1.86974 A5 1.76510 0.00000 0.00000 0.00004 0.00004 1.76514 A6 1.85352 0.00000 0.00000 -0.00002 -0.00002 1.85350 A7 2.33116 0.00000 0.00000 0.00005 0.00005 2.33121 A8 2.10822 0.00000 0.00000 0.00001 0.00001 2.10823 A9 1.64181 0.00000 0.00000 -0.00002 -0.00002 1.64179 A10 2.08779 0.00000 0.00000 0.00000 0.00000 2.08779 A11 1.40138 0.00000 0.00000 -0.00002 -0.00002 1.40136 A12 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A13 2.18982 0.00000 0.00000 -0.00002 -0.00002 2.18980 A14 2.19919 0.00000 0.00000 0.00002 0.00002 2.19921 A15 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A16 2.17335 0.00000 0.00000 -0.00001 -0.00001 2.17335 A17 2.18859 0.00000 0.00000 -0.00001 -0.00001 2.18859 A18 1.89822 0.00000 0.00000 -0.00001 -0.00001 1.89822 A19 2.20367 0.00000 0.00000 0.00000 0.00000 2.20368 A20 2.16740 0.00000 0.00000 0.00000 0.00000 2.16741 A21 1.76847 0.00000 0.00000 0.00001 0.00001 1.76848 A22 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A23 2.01073 0.00000 0.00000 0.00001 0.00001 2.01073 A24 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A25 2.00673 0.00000 0.00000 0.00000 0.00000 2.00673 A26 1.86805 0.00000 0.00000 0.00000 0.00000 1.86805 A27 1.86972 0.00000 0.00000 0.00003 0.00003 1.86975 A28 1.76500 0.00000 0.00000 0.00004 0.00004 1.76504 A29 1.85349 0.00000 0.00000 0.00000 0.00000 1.85349 A30 2.10826 0.00000 0.00000 -0.00001 -0.00001 2.10825 A31 2.33118 0.00000 0.00000 0.00005 0.00005 2.33123 A32 2.08782 0.00000 0.00000 -0.00001 -0.00001 2.08781 A33 1.64172 0.00000 0.00000 -0.00002 -0.00002 1.64169 A34 1.40139 0.00000 0.00000 0.00000 0.00000 1.40139 A35 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A36 2.19923 0.00000 0.00000 0.00000 0.00000 2.19923 A37 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A38 1.91934 0.00000 0.00000 0.00000 0.00000 1.91935 A39 2.18860 0.00000 0.00000 0.00000 0.00000 2.18859 A40 2.17334 0.00000 0.00000 0.00000 0.00000 2.17334 A41 1.76850 0.00000 0.00000 0.00000 0.00000 1.76851 A42 2.01071 0.00000 0.00000 0.00000 0.00000 2.01071 A43 1.91063 0.00000 0.00000 0.00002 0.00002 1.91064 A44 2.00671 0.00000 0.00000 0.00001 0.00001 2.00672 A45 1.89564 0.00000 0.00000 -0.00003 -0.00003 1.89561 A46 1.86804 0.00000 0.00000 0.00000 0.00000 1.86804 D1 -0.18502 0.00000 0.00000 -0.00005 -0.00005 -0.18506 D2 3.02056 0.00000 0.00000 -0.00003 -0.00003 3.02053 D3 3.12967 0.00000 0.00000 -0.00002 -0.00002 3.12965 D4 0.05206 0.00000 0.00000 -0.00001 -0.00001 0.05206 D5 0.35109 0.00000 0.00000 0.00005 0.00005 0.35115 D6 2.52867 0.00000 0.00000 0.00007 0.00007 2.52874 D7 -1.64882 0.00000 0.00000 0.00008 0.00008 -1.64874 D8 -2.95917 0.00000 0.00000 0.00003 0.00003 -2.95914 D9 -0.78159 0.00000 0.00000 0.00005 0.00005 -0.78155 D10 1.32410 0.00000 0.00000 0.00005 0.00005 1.32415 D11 1.07257 0.00000 0.00000 -0.00010 -0.00010 1.07246 D12 -0.86445 0.00000 0.00000 -0.00013 -0.00013 -0.86458 D13 -0.86451 0.00000 0.00000 -0.00012 -0.00012 -0.86463 D14 -2.80153 0.00000 0.00000 -0.00014 -0.00014 -2.80167 D15 -1.57031 0.00000 0.00000 -0.00004 -0.00004 -1.57035 D16 1.56066 0.00000 0.00000 -0.00006 -0.00006 1.56060 D17 0.30509 0.00000 0.00000 0.00002 0.00002 0.30510 D18 -2.84713 0.00000 0.00000 0.00000 0.00000 -2.84713 D19 -1.65364 0.00000 0.00000 0.00003 0.00003 -1.65361 D20 1.47733 0.00000 0.00000 0.00001 0.00001 1.47734 D21 2.75831 0.00000 0.00000 0.00001 0.00001 2.75832 D22 -0.39390 0.00000 0.00000 -0.00001 -0.00001 -0.39392 D23 1.55875 0.00000 0.00000 0.00002 0.00002 1.55877 D24 -0.62152 0.00000 0.00000 0.00001 0.00001 -0.62151 D25 -2.71338 0.00000 0.00000 0.00003 0.00003 -2.71335 D26 -0.39072 0.00000 0.00000 -0.00004 -0.00004 -0.39077 D27 -2.57100 0.00000 0.00000 -0.00005 -0.00005 -2.57105 D28 1.62033 0.00000 0.00000 -0.00003 -0.00003 1.62030 D29 2.01337 0.00000 0.00000 0.00000 0.00000 2.01336 D30 -0.16691 0.00000 0.00000 -0.00001 -0.00001 -0.16692 D31 -2.25876 0.00000 0.00000 0.00001 0.00001 -2.25876 D32 -2.85364 0.00000 0.00000 -0.00003 -0.00003 -2.85367 D33 1.24927 0.00000 0.00000 -0.00004 -0.00004 1.24923 D34 -0.84258 0.00000 0.00000 -0.00002 -0.00002 -0.84261 D35 -0.08063 0.00000 0.00000 0.00004 0.00004 -0.08059 D36 2.99761 0.00000 0.00000 0.00004 0.00004 2.99765 D37 3.07174 0.00000 0.00000 0.00002 0.00002 3.07176 D38 -0.13321 0.00000 0.00000 0.00002 0.00002 -0.13319 D39 -1.57006 0.00000 0.00000 -0.00011 -0.00011 -1.57017 D40 0.30522 0.00000 0.00000 -0.00005 -0.00005 0.30517 D41 2.75851 0.00000 0.00000 -0.00008 -0.00008 2.75843 D42 -1.65336 0.00000 0.00000 -0.00004 -0.00004 -1.65340 D43 1.56068 0.00000 0.00000 -0.00009 -0.00009 1.56059 D44 -2.84723 0.00000 0.00000 -0.00003 -0.00003 -2.84726 D45 -0.39393 0.00000 0.00000 -0.00006 -0.00006 -0.39399 D46 1.47738 0.00000 0.00000 -0.00003 -0.00003 1.47736 D47 -0.18513 0.00000 0.00000 -0.00002 -0.00002 -0.18515 D48 3.12972 0.00000 0.00000 -0.00002 -0.00002 3.12970 D49 3.02049 0.00000 0.00000 -0.00002 -0.00002 3.02048 D50 0.05216 0.00000 0.00000 -0.00002 -0.00002 0.05215 D51 0.35127 0.00000 0.00000 -0.00001 -0.00001 0.35126 D52 -1.64859 0.00000 0.00000 0.00000 0.00000 -1.64859 D53 2.52887 0.00000 0.00000 0.00001 0.00001 2.52887 D54 -2.95916 0.00000 0.00000 -0.00001 -0.00001 -2.95916 D55 1.32416 0.00000 0.00000 0.00000 0.00000 1.32417 D56 -0.78156 0.00000 0.00000 0.00001 0.00001 -0.78155 D57 1.55855 0.00000 0.00000 0.00008 0.00008 1.55863 D58 -0.39091 0.00000 0.00000 0.00003 0.00003 -0.39087 D59 -2.85389 0.00000 0.00000 0.00006 0.00006 -2.85382 D60 2.01316 0.00000 0.00000 0.00007 0.00007 2.01323 D61 -2.71359 0.00000 0.00000 0.00007 0.00007 -2.71353 D62 1.62014 0.00000 0.00000 0.00002 0.00002 1.62016 D63 -0.84284 0.00000 0.00000 0.00005 0.00005 -0.84279 D64 -2.25898 0.00000 0.00000 0.00006 0.00006 -2.25892 D65 -0.62174 0.00000 0.00000 0.00006 0.00006 -0.62168 D66 -2.57119 0.00000 0.00000 0.00001 0.00001 -2.57117 D67 1.24901 0.00000 0.00000 0.00004 0.00004 1.24906 D68 -0.16712 0.00000 0.00000 0.00005 0.00005 -0.16707 D69 -0.08062 0.00000 0.00000 0.00002 0.00002 -0.08060 D70 2.99767 0.00000 0.00000 0.00000 0.00000 2.99767 D71 3.07153 0.00000 0.00000 0.00003 0.00003 3.07156 D72 -0.13337 0.00000 0.00000 0.00002 0.00002 -0.13335 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-2.921249D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.3693 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5052 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,7) 1.9623 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4179 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5259 -DE/DX = 0.0 ! ! R7 R(2,16) 2.3883 -DE/DX = 0.0 ! ! R8 R(2,17) 1.0883 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4232 -DE/DX = 0.0 ! ! R10 R(3,7) 1.4179 -DE/DX = 0.0 ! ! R11 R(3,8) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3693 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0858 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5052 -DE/DX = 0.0 ! ! R15 R(5,22) 1.0843 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5259 -DE/DX = 0.0 ! ! R17 R(6,19) 1.1037 -DE/DX = 0.0 ! ! R18 R(6,20) 1.0943 -DE/DX = 0.0 ! ! R19 R(7,16) 1.0883 -DE/DX = 0.0 ! ! R20 R(7,17) 2.3883 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4232 -DE/DX = 0.0 ! ! R22 R(9,11) 1.0828 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0858 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R25 R(13,15) 1.1037 -DE/DX = 0.0 ! ! A1 A(10,1,13) 108.7618 -DE/DX = 0.0 ! ! A2 A(10,1,18) 126.2619 -DE/DX = 0.0 ! ! A3 A(13,1,18) 124.1823 -DE/DX = 0.0 ! ! A4 A(7,2,9) 107.126 -DE/DX = 0.0 ! ! A5 A(7,2,13) 101.1327 -DE/DX = 0.0 ! ! A6 A(9,2,13) 106.1987 -DE/DX = 0.0 ! ! A7 A(9,2,16) 133.5655 -DE/DX = 0.0 ! ! A8 A(9,2,17) 120.792 -DE/DX = 0.0 ! ! A9 A(13,2,16) 94.0686 -DE/DX = 0.0 ! ! A10 A(13,2,17) 119.6214 -DE/DX = 0.0 ! ! A11 A(16,2,17) 80.2932 -DE/DX = 0.0 ! ! A12 A(4,3,7) 108.525 -DE/DX = 0.0 ! ! A13 A(4,3,8) 125.4673 -DE/DX = 0.0 ! ! A14 A(7,3,8) 126.0045 -DE/DX = 0.0 ! ! A15 A(3,4,5) 109.9695 -DE/DX = 0.0 ! ! A16 A(3,4,21) 124.524 -DE/DX = 0.0 ! ! A17 A(5,4,21) 125.3972 -DE/DX = 0.0 ! ! A18 A(4,5,6) 108.7603 -DE/DX = 0.0 ! ! A19 A(4,5,22) 126.2612 -DE/DX = 0.0 ! ! A20 A(6,5,22) 124.183 -DE/DX = 0.0 ! ! A21 A(5,6,7) 101.3261 -DE/DX = 0.0 ! ! A22 A(5,6,19) 109.4718 -DE/DX = 0.0 ! ! A23 A(5,6,20) 115.2061 -DE/DX = 0.0 ! ! A24 A(7,6,19) 108.61 -DE/DX = 0.0 ! ! A25 A(7,6,20) 114.9771 -DE/DX = 0.0 ! ! A26 A(19,6,20) 107.0315 -DE/DX = 0.0 ! ! A27 A(2,7,3) 107.1272 -DE/DX = 0.0 ! ! A28 A(2,7,6) 101.1268 -DE/DX = 0.0 ! ! A29 A(3,7,6) 106.1972 -DE/DX = 0.0 ! ! A30 A(3,7,16) 120.7944 -DE/DX = 0.0 ! ! A31 A(3,7,17) 133.5669 -DE/DX = 0.0 ! ! A32 A(6,7,16) 119.6232 -DE/DX = 0.0 ! ! A33 A(6,7,17) 94.0634 -DE/DX = 0.0 ! ! A34 A(16,7,17) 80.2938 -DE/DX = 0.0 ! ! A35 A(2,9,10) 108.5245 -DE/DX = 0.0 ! ! A36 A(2,9,11) 126.0067 -DE/DX = 0.0 ! ! A37 A(10,9,11) 125.4657 -DE/DX = 0.0 ! ! A38 A(1,10,9) 109.9703 -DE/DX = 0.0 ! ! A39 A(1,10,12) 125.3973 -DE/DX = 0.0 ! ! A40 A(9,10,12) 124.5233 -DE/DX = 0.0 ! ! A41 A(1,13,2) 101.3277 -DE/DX = 0.0 ! ! A42 A(1,13,14) 115.2053 -DE/DX = 0.0 ! ! A43 A(1,13,15) 109.4708 -DE/DX = 0.0 ! ! A44 A(2,13,14) 114.9759 -DE/DX = 0.0 ! ! A45 A(2,13,15) 108.6121 -DE/DX = 0.0 ! ! A46 A(14,13,15) 107.031 -DE/DX = 0.0 ! ! D1 D(13,1,10,9) -10.6008 -DE/DX = 0.0 ! ! D2 D(13,1,10,12) 173.0652 -DE/DX = 0.0 ! ! D3 D(18,1,10,9) 179.3169 -DE/DX = 0.0 ! ! D4 D(18,1,10,12) 2.9829 -DE/DX = 0.0 ! ! D5 D(10,1,13,2) 20.1162 -DE/DX = 0.0 ! ! D6 D(10,1,13,14) 144.8824 -DE/DX = 0.0 ! ! D7 D(10,1,13,15) -94.4703 -DE/DX = 0.0 ! ! D8 D(18,1,13,2) -169.5481 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -44.7819 -DE/DX = 0.0 ! ! D10 D(18,1,13,15) 75.8654 -DE/DX = 0.0 ! ! D11 D(9,2,7,3) 61.4536 -DE/DX = 0.0 ! ! D12 D(9,2,7,6) -49.5293 -DE/DX = 0.0 ! ! D13 D(13,2,7,3) -49.5329 -DE/DX = 0.0 ! ! D14 D(13,2,7,6) -160.5158 -DE/DX = 0.0 ! ! D15 D(7,2,9,10) -89.9719 -DE/DX = 0.0 ! ! D16 D(7,2,9,11) 89.4195 -DE/DX = 0.0 ! ! D17 D(13,2,9,10) 17.4802 -DE/DX = 0.0 ! ! D18 D(13,2,9,11) -163.1285 -DE/DX = 0.0 ! ! D19 D(16,2,9,10) -94.7467 -DE/DX = 0.0 ! ! D20 D(16,2,9,11) 84.6446 -DE/DX = 0.0 ! ! D21 D(17,2,9,10) 158.0396 -DE/DX = 0.0 ! ! D22 D(17,2,9,11) -22.569 -DE/DX = 0.0 ! ! D23 D(7,2,13,1) 89.31 -DE/DX = 0.0 ! ! D24 D(7,2,13,14) -35.6105 -DE/DX = 0.0 ! ! D25 D(7,2,13,15) -155.4652 -DE/DX = 0.0 ! ! D26 D(9,2,13,1) -22.3868 -DE/DX = 0.0 ! ! D27 D(9,2,13,14) -147.3073 -DE/DX = 0.0 ! ! D28 D(9,2,13,15) 92.838 -DE/DX = 0.0 ! ! D29 D(16,2,13,1) 115.3575 -DE/DX = 0.0 ! ! D30 D(16,2,13,14) -9.563 -DE/DX = 0.0 ! ! D31 D(16,2,13,15) -129.4177 -DE/DX = 0.0 ! ! D32 D(17,2,13,1) -163.5014 -DE/DX = 0.0 ! ! D33 D(17,2,13,14) 71.5781 -DE/DX = 0.0 ! ! D34 D(17,2,13,15) -48.2765 -DE/DX = 0.0 ! ! D35 D(7,3,4,5) -4.6196 -DE/DX = 0.0 ! ! D36 D(7,3,4,21) 171.7504 -DE/DX = 0.0 ! ! D37 D(8,3,4,5) 175.9978 -DE/DX = 0.0 ! ! D38 D(8,3,4,21) -7.6322 -DE/DX = 0.0 ! ! D39 D(4,3,7,2) -89.9578 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) 17.4876 -DE/DX = 0.0 ! ! D41 D(4,3,7,16) 158.0508 -DE/DX = 0.0 ! ! D42 D(4,3,7,17) -94.7306 -DE/DX = 0.0 ! ! D43 D(8,3,7,2) 89.4206 -DE/DX = 0.0 ! ! D44 D(8,3,7,6) -163.134 -DE/DX = 0.0 ! ! D45 D(8,3,7,16) -22.5708 -DE/DX = 0.0 ! ! D46 D(8,3,7,17) 84.6478 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) -10.6073 -DE/DX = 0.0 ! ! D48 D(3,4,5,22) 179.3199 -DE/DX = 0.0 ! ! D49 D(21,4,5,6) 173.0616 -DE/DX = 0.0 ! ! D50 D(21,4,5,22) 2.9888 -DE/DX = 0.0 ! ! D51 D(4,5,6,7) 20.1265 -DE/DX = 0.0 ! ! D52 D(4,5,6,19) -94.4574 -DE/DX = 0.0 ! ! D53 D(4,5,6,20) 144.8934 -DE/DX = 0.0 ! ! D54 D(22,5,6,7) -169.5473 -DE/DX = 0.0 ! ! D55 D(22,5,6,19) 75.8689 -DE/DX = 0.0 ! ! D56 D(22,5,6,20) -44.7804 -DE/DX = 0.0 ! ! D57 D(5,6,7,2) 89.2981 -DE/DX = 0.0 ! ! D58 D(5,6,7,3) -22.3973 -DE/DX = 0.0 ! ! D59 D(5,6,7,16) -163.5158 -DE/DX = 0.0 ! ! D60 D(5,6,7,17) 115.3454 -DE/DX = 0.0 ! ! D61 D(19,6,7,2) -155.4774 -DE/DX = 0.0 ! ! D62 D(19,6,7,3) 92.8272 -DE/DX = 0.0 ! ! D63 D(19,6,7,16) -48.2914 -DE/DX = 0.0 ! ! D64 D(19,6,7,17) -129.4302 -DE/DX = 0.0 ! ! D65 D(20,6,7,2) -35.6228 -DE/DX = 0.0 ! ! D66 D(20,6,7,3) -147.3182 -DE/DX = 0.0 ! ! D67 D(20,6,7,16) 71.5633 -DE/DX = 0.0 ! ! D68 D(20,6,7,17) -9.5755 -DE/DX = 0.0 ! ! D69 D(2,9,10,1) -4.619 -DE/DX = 0.0 ! ! D70 D(2,9,10,12) 171.754 -DE/DX = 0.0 ! ! D71 D(11,9,10,1) 175.9856 -DE/DX = 0.0 ! ! D72 D(11,9,10,12) -7.6414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344475 0.000000 3 C 2.897439 2.738605 0.000000 4 C 3.380224 3.365506 1.423196 0.000000 5 C 4.012803 3.264528 2.287293 1.369339 0.000000 6 C 4.233386 2.708304 2.355004 2.338087 1.505246 7 C 3.264839 1.962318 1.417910 2.306133 2.344452 8 H 2.948601 3.343622 1.082771 2.232973 3.323311 9 C 2.287301 1.417906 3.121368 3.147617 2.896956 10 C 1.369306 2.306144 3.147871 3.101667 3.380028 11 H 3.323295 2.233368 3.855659 3.593451 2.948084 12 H 2.185506 3.344242 3.819934 3.413560 3.698291 13 C 1.505243 1.525938 2.932135 3.838727 4.233202 14 H 2.205953 2.221741 2.825406 4.029414 4.588869 15 H 2.142797 2.149841 4.033519 4.894970 5.189228 16 H 3.850937 2.388337 2.185161 3.305576 3.364306 17 H 3.364275 1.088301 3.518865 4.190939 3.850640 18 H 1.084296 3.392790 3.450272 3.926137 4.789940 19 H 5.189428 3.682346 2.873742 2.885534 2.142812 20 H 4.589049 2.680952 3.285266 3.252397 2.205963 21 H 3.698437 4.231573 2.226231 1.085813 2.185535 22 H 4.789835 4.095199 3.335571 2.192527 1.084296 6 7 8 9 10 6 C 0.000000 7 C 1.525942 0.000000 8 H 3.394410 2.233356 0.000000 9 C 2.931942 2.738581 3.855679 0.000000 10 C 3.838774 3.365674 3.593702 1.423223 0.000000 11 H 3.032965 3.343599 4.723357 1.082764 2.232977 12 H 4.485057 4.231756 4.250426 2.226249 1.085813 13 C 3.901276 2.708412 3.033175 2.355021 2.338081 14 H 4.117652 2.680997 2.630560 3.285229 3.252338 15 H 4.788045 3.682399 4.098332 2.873877 2.885625 16 H 2.270390 1.088312 2.636152 3.518857 4.191093 17 H 2.923881 2.388322 4.143966 2.185123 3.305538 18 H 5.142758 4.095545 3.190261 3.335582 2.192503 19 H 1.103742 2.149817 3.799269 4.033335 4.894993 20 H 1.094306 2.221758 4.310386 2.825345 4.029541 21 H 3.388456 3.344231 2.669497 3.819659 3.413501 22 H 2.296835 3.392772 4.333922 3.449709 3.925826 11 12 13 14 15 11 H 0.000000 12 H 2.669491 0.000000 13 C 3.394415 3.388453 0.000000 14 H 4.310358 4.264418 1.094307 0.000000 15 H 3.799374 3.864174 1.103742 1.767280 0.000000 16 H 4.143955 5.146075 2.924002 2.579402 3.758606 17 H 2.636131 4.308044 2.270357 2.768776 2.551390 18 H 4.333907 2.640010 2.296826 2.680095 2.755647 19 H 4.098123 5.514741 4.788093 4.817291 5.694371 20 H 2.630500 4.686007 4.117660 4.496168 4.817238 21 H 4.250146 3.426280 4.484982 4.685841 5.514712 22 H 3.189604 3.997130 5.142512 5.600644 6.033098 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.619799 4.387347 0.000000 19 H 2.551468 3.758592 6.033366 0.000000 20 H 2.768744 2.579283 5.600863 1.767285 0.000000 21 H 4.308084 5.145905 3.997418 3.864077 4.264482 22 H 4.387382 4.619458 5.546734 2.755692 2.680112 21 22 21 H 0.000000 22 H 2.640034 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3861172 1.2977179 1.2398819 1|1|UNPC-JAKE-PC|FOpt|RB3LYP|6-31G(d)|C10H12|JAKE|11-Mar-2014|0||# fre q b3lyp/6-31g(d) geom=connectivity opt=noeigen||Title Card Required||0 ,1|C,-1.942929,0.704373,0.501286|C,-0.807773,-1.052916,-0.556976|C,0.7 58841,0.111515,1.363904|C,1.40062,1.172863,0.665945|C,1.942647,0.70470 1,-0.501154|C,1.887848,-0.799514,-0.491201|C,0.807943,-1.053128,0.5566 46|H,0.301789,0.188917,2.342426|C,-0.758655,0.11205,-1.363759|C,-1.400 739,1.173048,-0.665493|H,-0.30159,0.18989,-2.342233|H,-1.400238,2.2102 46,-0.986756|C,-1.887796,-0.799824,0.49087|H,-1.705849,-1.266243,1.463 936|H,-2.844813,-1.200455,0.114228|H,0.709718,-2.042463,0.999356|H,-0. 709499,-2.042041,-1.000115|H,-2.481816,1.289129,1.238415|H,2.844954,-1 .200067,-0.114703|H,1.705954,-1.265684,-1.464395|H,1.400005,2.209943,0 .987587|H,2.481342,1.289816,-1.238139||Version=IA32W-G09RevB.01|State= 1-A|HF=-388.1712419|RMSD=6.210e-009|RMSF=2.922e-006|Dipole=-0.0000152, -0.1629768,-0.0000788|Quadrupole=-1.7235432,1.6251993,0.098344,0.00032 77,-2.2770104,0.000095|PG=C01 [X(C10H12)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 2 minutes 56.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 22:45:02 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\G09W\Scratch\gxx.chk Charge = 0 Multiplicity = 1 C,0,-1.942929,0.704373,0.501286 C,0,-0.807773,-1.052916,-0.556976 C,0,0.758841,0.111515,1.363904 C,0,1.40062,1.172863,0.665945 C,0,1.942647,0.704701,-0.501154 C,0,1.887848,-0.799514,-0.491201 C,0,0.807943,-1.053128,0.556646 H,0,0.301789,0.188917,2.342426 C,0,-0.758655,0.11205,-1.363759 C,0,-1.400739,1.173048,-0.665493 H,0,-0.30159,0.18989,-2.342233 H,0,-1.400238,2.210246,-0.986756 C,0,-1.887796,-0.799824,0.49087 H,0,-1.705849,-1.266243,1.463936 H,0,-2.844813,-1.200455,0.114228 H,0,0.709718,-2.042463,0.999356 H,0,-0.709499,-2.042041,-1.000115 H,0,-2.481816,1.289129,1.238415 H,0,2.844954,-1.200067,-0.114703 H,0,1.705954,-1.265684,-1.464395 H,0,1.400005,2.209943,0.987587 H,0,2.481342,1.289816,-1.238139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.3693 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5052 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0843 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.9623 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4179 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5259 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.3883 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4232 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.4179 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3693 calculate D2E/DX2 analytically ! ! R13 R(4,21) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5052 calculate D2E/DX2 analytically ! ! R15 R(5,22) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5259 calculate D2E/DX2 analytically ! ! R17 R(6,19) 1.1037 calculate D2E/DX2 analytically ! ! R18 R(6,20) 1.0943 calculate D2E/DX2 analytically ! ! R19 R(7,16) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(7,17) 2.3883 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.4232 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.0828 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0858 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.0943 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.1037 calculate D2E/DX2 analytically ! ! A1 A(10,1,13) 108.7618 calculate D2E/DX2 analytically ! ! A2 A(10,1,18) 126.2619 calculate D2E/DX2 analytically ! ! A3 A(13,1,18) 124.1823 calculate D2E/DX2 analytically ! ! A4 A(7,2,9) 107.126 calculate D2E/DX2 analytically ! ! A5 A(7,2,13) 101.1327 calculate D2E/DX2 analytically ! ! A6 A(9,2,13) 106.1987 calculate D2E/DX2 analytically ! ! A7 A(9,2,16) 133.5655 calculate D2E/DX2 analytically ! ! A8 A(9,2,17) 120.792 calculate D2E/DX2 analytically ! ! A9 A(13,2,16) 94.0686 calculate D2E/DX2 analytically ! ! A10 A(13,2,17) 119.6214 calculate D2E/DX2 analytically ! ! A11 A(16,2,17) 80.2932 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 108.525 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 125.4673 calculate D2E/DX2 analytically ! ! A14 A(7,3,8) 126.0045 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 109.9695 calculate D2E/DX2 analytically ! ! A16 A(3,4,21) 124.524 calculate D2E/DX2 analytically ! ! A17 A(5,4,21) 125.3972 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 108.7603 calculate D2E/DX2 analytically ! ! A19 A(4,5,22) 126.2612 calculate D2E/DX2 analytically ! ! A20 A(6,5,22) 124.183 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 101.3261 calculate D2E/DX2 analytically ! ! A22 A(5,6,19) 109.4718 calculate D2E/DX2 analytically ! ! A23 A(5,6,20) 115.2061 calculate D2E/DX2 analytically ! ! A24 A(7,6,19) 108.61 calculate D2E/DX2 analytically ! ! A25 A(7,6,20) 114.9771 calculate D2E/DX2 analytically ! ! A26 A(19,6,20) 107.0315 calculate D2E/DX2 analytically ! ! A27 A(2,7,3) 107.1272 calculate D2E/DX2 analytically ! ! A28 A(2,7,6) 101.1268 calculate D2E/DX2 analytically ! ! A29 A(3,7,6) 106.1972 calculate D2E/DX2 analytically ! ! A30 A(3,7,16) 120.7944 calculate D2E/DX2 analytically ! ! A31 A(3,7,17) 133.5669 calculate D2E/DX2 analytically ! ! A32 A(6,7,16) 119.6232 calculate D2E/DX2 analytically ! ! A33 A(6,7,17) 94.0634 calculate D2E/DX2 analytically ! ! A34 A(16,7,17) 80.2938 calculate D2E/DX2 analytically ! ! A35 A(2,9,10) 108.5245 calculate D2E/DX2 analytically ! ! A36 A(2,9,11) 126.0067 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 125.4657 calculate D2E/DX2 analytically ! ! A38 A(1,10,9) 109.9703 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 125.3973 calculate D2E/DX2 analytically ! ! A40 A(9,10,12) 124.5233 calculate D2E/DX2 analytically ! ! A41 A(1,13,2) 101.3277 calculate D2E/DX2 analytically ! ! A42 A(1,13,14) 115.2053 calculate D2E/DX2 analytically ! ! A43 A(1,13,15) 109.4708 calculate D2E/DX2 analytically ! ! A44 A(2,13,14) 114.9759 calculate D2E/DX2 analytically ! ! A45 A(2,13,15) 108.6121 calculate D2E/DX2 analytically ! ! A46 A(14,13,15) 107.031 calculate D2E/DX2 analytically ! ! D1 D(13,1,10,9) -10.6008 calculate D2E/DX2 analytically ! ! D2 D(13,1,10,12) 173.0652 calculate D2E/DX2 analytically ! ! D3 D(18,1,10,9) 179.3169 calculate D2E/DX2 analytically ! ! D4 D(18,1,10,12) 2.9829 calculate D2E/DX2 analytically ! ! D5 D(10,1,13,2) 20.1162 calculate D2E/DX2 analytically ! ! D6 D(10,1,13,14) 144.8824 calculate D2E/DX2 analytically ! ! D7 D(10,1,13,15) -94.4703 calculate D2E/DX2 analytically ! ! D8 D(18,1,13,2) -169.5481 calculate D2E/DX2 analytically ! ! D9 D(18,1,13,14) -44.7819 calculate D2E/DX2 analytically ! ! D10 D(18,1,13,15) 75.8654 calculate D2E/DX2 analytically ! ! D11 D(9,2,7,3) 61.4536 calculate D2E/DX2 analytically ! ! D12 D(9,2,7,6) -49.5293 calculate D2E/DX2 analytically ! ! D13 D(13,2,7,3) -49.5329 calculate D2E/DX2 analytically ! ! D14 D(13,2,7,6) -160.5158 calculate D2E/DX2 analytically ! ! D15 D(7,2,9,10) -89.9719 calculate D2E/DX2 analytically ! ! D16 D(7,2,9,11) 89.4195 calculate D2E/DX2 analytically ! ! D17 D(13,2,9,10) 17.4802 calculate D2E/DX2 analytically ! ! D18 D(13,2,9,11) -163.1285 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,10) -94.7467 calculate D2E/DX2 analytically ! ! D20 D(16,2,9,11) 84.6446 calculate D2E/DX2 analytically ! ! D21 D(17,2,9,10) 158.0396 calculate D2E/DX2 analytically ! ! D22 D(17,2,9,11) -22.569 calculate D2E/DX2 analytically ! ! D23 D(7,2,13,1) 89.31 calculate D2E/DX2 analytically ! ! D24 D(7,2,13,14) -35.6105 calculate D2E/DX2 analytically ! ! D25 D(7,2,13,15) -155.4652 calculate D2E/DX2 analytically ! ! D26 D(9,2,13,1) -22.3868 calculate D2E/DX2 analytically ! ! D27 D(9,2,13,14) -147.3073 calculate D2E/DX2 analytically ! ! D28 D(9,2,13,15) 92.838 calculate D2E/DX2 analytically ! ! D29 D(16,2,13,1) 115.3575 calculate D2E/DX2 analytically ! ! D30 D(16,2,13,14) -9.563 calculate D2E/DX2 analytically ! ! D31 D(16,2,13,15) -129.4177 calculate D2E/DX2 analytically ! ! D32 D(17,2,13,1) -163.5014 calculate D2E/DX2 analytically ! ! D33 D(17,2,13,14) 71.5781 calculate D2E/DX2 analytically ! ! D34 D(17,2,13,15) -48.2765 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,5) -4.6196 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,21) 171.7504 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,5) 175.9978 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,21) -7.6322 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,2) -89.9578 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,6) 17.4876 calculate D2E/DX2 analytically ! ! D41 D(4,3,7,16) 158.0508 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,17) -94.7306 calculate D2E/DX2 analytically ! ! D43 D(8,3,7,2) 89.4206 calculate D2E/DX2 analytically ! ! D44 D(8,3,7,6) -163.134 calculate D2E/DX2 analytically ! ! D45 D(8,3,7,16) -22.5708 calculate D2E/DX2 analytically ! ! D46 D(8,3,7,17) 84.6478 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,6) -10.6073 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,22) 179.3199 calculate D2E/DX2 analytically ! ! D49 D(21,4,5,6) 173.0616 calculate D2E/DX2 analytically ! ! D50 D(21,4,5,22) 2.9888 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,7) 20.1265 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,19) -94.4574 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,20) 144.8934 calculate D2E/DX2 analytically ! ! D54 D(22,5,6,7) -169.5473 calculate D2E/DX2 analytically ! ! D55 D(22,5,6,19) 75.8689 calculate D2E/DX2 analytically ! ! D56 D(22,5,6,20) -44.7804 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,2) 89.2981 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,3) -22.3973 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,16) -163.5158 calculate D2E/DX2 analytically ! ! D60 D(5,6,7,17) 115.3454 calculate D2E/DX2 analytically ! ! D61 D(19,6,7,2) -155.4774 calculate D2E/DX2 analytically ! ! D62 D(19,6,7,3) 92.8272 calculate D2E/DX2 analytically ! ! D63 D(19,6,7,16) -48.2914 calculate D2E/DX2 analytically ! ! D64 D(19,6,7,17) -129.4302 calculate D2E/DX2 analytically ! ! D65 D(20,6,7,2) -35.6228 calculate D2E/DX2 analytically ! ! D66 D(20,6,7,3) -147.3182 calculate D2E/DX2 analytically ! ! D67 D(20,6,7,16) 71.5633 calculate D2E/DX2 analytically ! ! D68 D(20,6,7,17) -9.5755 calculate D2E/DX2 analytically ! ! D69 D(2,9,10,1) -4.619 calculate D2E/DX2 analytically ! ! D70 D(2,9,10,12) 171.754 calculate D2E/DX2 analytically ! ! D71 D(11,9,10,1) 175.9856 calculate D2E/DX2 analytically ! ! D72 D(11,9,10,12) -7.6414 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 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344475 0.000000 3 C 2.897439 2.738605 0.000000 4 C 3.380224 3.365506 1.423196 0.000000 5 C 4.012803 3.264528 2.287293 1.369339 0.000000 6 C 4.233386 2.708304 2.355004 2.338087 1.505246 7 C 3.264839 1.962318 1.417910 2.306133 2.344452 8 H 2.948601 3.343622 1.082771 2.232973 3.323311 9 C 2.287301 1.417906 3.121368 3.147617 2.896956 10 C 1.369306 2.306144 3.147871 3.101667 3.380028 11 H 3.323295 2.233368 3.855659 3.593451 2.948084 12 H 2.185506 3.344242 3.819934 3.413560 3.698291 13 C 1.505243 1.525938 2.932135 3.838727 4.233202 14 H 2.205953 2.221741 2.825406 4.029414 4.588869 15 H 2.142797 2.149841 4.033519 4.894970 5.189228 16 H 3.850937 2.388337 2.185161 3.305576 3.364306 17 H 3.364275 1.088301 3.518865 4.190939 3.850640 18 H 1.084296 3.392790 3.450272 3.926137 4.789940 19 H 5.189428 3.682346 2.873742 2.885534 2.142812 20 H 4.589049 2.680952 3.285266 3.252397 2.205963 21 H 3.698437 4.231573 2.226231 1.085813 2.185535 22 H 4.789835 4.095199 3.335571 2.192527 1.084296 6 7 8 9 10 6 C 0.000000 7 C 1.525942 0.000000 8 H 3.394410 2.233356 0.000000 9 C 2.931942 2.738581 3.855679 0.000000 10 C 3.838774 3.365674 3.593702 1.423223 0.000000 11 H 3.032965 3.343599 4.723357 1.082764 2.232977 12 H 4.485057 4.231756 4.250426 2.226249 1.085813 13 C 3.901276 2.708412 3.033175 2.355021 2.338081 14 H 4.117652 2.680997 2.630560 3.285229 3.252338 15 H 4.788045 3.682399 4.098332 2.873877 2.885625 16 H 2.270390 1.088312 2.636152 3.518857 4.191093 17 H 2.923881 2.388322 4.143966 2.185123 3.305538 18 H 5.142758 4.095545 3.190261 3.335582 2.192503 19 H 1.103742 2.149817 3.799269 4.033335 4.894993 20 H 1.094306 2.221758 4.310386 2.825345 4.029541 21 H 3.388456 3.344231 2.669497 3.819659 3.413501 22 H 2.296835 3.392772 4.333922 3.449709 3.925826 11 12 13 14 15 11 H 0.000000 12 H 2.669491 0.000000 13 C 3.394415 3.388453 0.000000 14 H 4.310358 4.264418 1.094307 0.000000 15 H 3.799374 3.864174 1.103742 1.767280 0.000000 16 H 4.143955 5.146075 2.924002 2.579402 3.758606 17 H 2.636131 4.308044 2.270357 2.768776 2.551390 18 H 4.333907 2.640010 2.296826 2.680095 2.755647 19 H 4.098123 5.514741 4.788093 4.817291 5.694371 20 H 2.630500 4.686007 4.117660 4.496168 4.817238 21 H 4.250146 3.426280 4.484982 4.685841 5.514712 22 H 3.189604 3.997130 5.142512 5.600644 6.033098 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.619799 4.387347 0.000000 19 H 2.551468 3.758592 6.033366 0.000000 20 H 2.768744 2.579283 5.600863 1.767285 0.000000 21 H 4.308084 5.145905 3.997418 3.864077 4.264482 22 H 4.387382 4.619458 5.546734 2.755692 2.680112 21 22 21 H 0.000000 22 H 2.640034 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3861172 1.2977179 1.2398819 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6911790212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the checkpoint file: C:\G09W\Scratch\gxx.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -388.171241900 A.U. after 1 cycles Convg = 0.5041D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 174 NOA= 36 NOB= 36 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 7.20D-15 1.45D-09 XBig12= 2.98D+02 1.56D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.20D-15 1.45D-09 XBig12= 4.15D+01 1.12D+00. 66 vectors produced by pass 2 Test12= 7.20D-15 1.45D-09 XBig12= 2.43D-01 9.67D-02. 66 vectors produced by pass 3 Test12= 7.20D-15 1.45D-09 XBig12= 4.03D-04 2.53D-03. 66 vectors produced by pass 4 Test12= 7.20D-15 1.45D-09 XBig12= 3.54D-07 9.06D-05. 40 vectors produced by pass 5 Test12= 7.20D-15 1.45D-09 XBig12= 2.66D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 7.20D-15 1.45D-09 XBig12= 2.55D-13 6.90D-08. 1 vectors produced by pass 7 Test12= 7.20D-15 1.45D-09 XBig12= 2.53D-16 1.92D-09. Inverted reduced A of dimension 374 with in-core refinement. Isotropic polarizability for W= 0.000000 107.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18897 -10.18896 -10.18107 -10.18107 -10.17651 Alpha occ. eigenvalues -- -10.17651 -10.17330 -10.17328 -10.17152 -10.17151 Alpha occ. eigenvalues -- -0.85673 -0.82967 -0.70913 -0.69760 -0.68339 Alpha occ. eigenvalues -- -0.67487 -0.55236 -0.54264 -0.52423 -0.50876 Alpha occ. eigenvalues -- -0.50711 -0.49236 -0.44326 -0.41434 -0.38416 Alpha occ. eigenvalues -- -0.37175 -0.36505 -0.36121 -0.35582 -0.35147 Alpha occ. eigenvalues -- -0.34874 -0.33355 -0.30783 -0.25357 -0.25078 Alpha occ. eigenvalues -- -0.16822 Alpha virt. eigenvalues -- -0.02977 0.04303 0.05054 0.10052 0.12817 Alpha virt. eigenvalues -- 0.13826 0.14804 0.14973 0.15946 0.16444 Alpha virt. eigenvalues -- 0.17326 0.17762 0.18195 0.19673 0.19842 Alpha virt. eigenvalues -- 0.21690 0.22958 0.23885 0.24160 0.24711 Alpha virt. eigenvalues -- 0.30824 0.33746 0.37078 0.37422 0.41722 Alpha virt. eigenvalues -- 0.43232 0.49662 0.51855 0.53867 0.56218 Alpha virt. eigenvalues -- 0.56336 0.57995 0.58248 0.59378 0.59507 Alpha virt. eigenvalues -- 0.60158 0.62447 0.62948 0.63770 0.66307 Alpha virt. eigenvalues -- 0.67870 0.70189 0.71999 0.72049 0.73681 Alpha virt. eigenvalues -- 0.78577 0.79422 0.80779 0.83611 0.83778 Alpha virt. eigenvalues -- 0.84910 0.85569 0.85718 0.85775 0.86819 Alpha virt. eigenvalues -- 0.87268 0.88426 0.90484 0.92821 0.93271 Alpha virt. eigenvalues -- 0.93362 0.96542 0.97436 0.98798 1.00450 Alpha virt. eigenvalues -- 1.08328 1.13359 1.16964 1.17931 1.21328 Alpha virt. eigenvalues -- 1.26751 1.28332 1.33686 1.36752 1.39297 Alpha virt. eigenvalues -- 1.42929 1.43034 1.47630 1.47796 1.52602 Alpha virt. eigenvalues -- 1.52738 1.55700 1.59798 1.63397 1.66462 Alpha virt. eigenvalues -- 1.71015 1.71172 1.82810 1.84373 1.89276 Alpha virt. eigenvalues -- 1.89753 1.96270 1.96682 1.99465 2.03458 Alpha virt. eigenvalues -- 2.05003 2.05925 2.08648 2.10625 2.12353 Alpha virt. eigenvalues -- 2.13415 2.16347 2.17116 2.22198 2.26836 Alpha virt. eigenvalues -- 2.27627 2.30984 2.32020 2.37698 2.40276 Alpha virt. eigenvalues -- 2.42366 2.43786 2.46769 2.49418 2.50821 Alpha virt. eigenvalues -- 2.54354 2.63253 2.65133 2.66961 2.67656 Alpha virt. eigenvalues -- 2.68341 2.70231 2.72971 2.73095 2.94033 Alpha virt. eigenvalues -- 2.95404 2.97987 2.98911 4.08388 4.17732 Alpha virt. eigenvalues -- 4.20256 4.35095 4.37013 4.41684 4.49794 Alpha virt. eigenvalues -- 4.61985 4.63958 4.66403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018371 -0.076560 0.040622 -0.004814 -0.001792 0.000125 2 C -0.076560 5.090346 -0.034994 -0.009280 -0.008609 -0.022838 3 C 0.040622 -0.034994 4.980466 0.492185 -0.047129 -0.073713 4 C -0.004814 -0.009280 0.492185 4.802496 0.596817 -0.055896 5 C -0.001792 -0.008609 -0.047129 0.596817 5.018418 0.376127 6 C 0.000125 -0.022838 -0.073713 -0.055896 0.376127 5.079507 7 C -0.008600 0.133275 0.515080 -0.036899 -0.076556 0.373891 8 H 0.001296 -0.000628 0.363820 -0.043344 0.006071 0.006518 9 C -0.047124 0.515085 -0.042639 0.009274 0.040657 -0.007902 10 C 0.596877 -0.036894 0.009271 -0.005119 -0.004818 -0.000348 11 H 0.006069 -0.050881 -0.000055 -0.000242 0.001293 0.000283 12 H -0.055344 0.006477 0.000216 0.000418 -0.000127 -0.000017 13 C 0.376122 0.373898 -0.007900 -0.000348 0.000125 0.002465 14 H -0.030632 -0.036663 -0.001403 0.000397 0.000015 0.000296 15 H -0.034534 -0.028313 0.001554 -0.000052 -0.000045 -0.000078 16 H 0.000089 -0.021725 -0.042587 0.006792 0.004628 -0.042394 17 H 0.004628 0.360891 0.002554 0.000074 0.000090 -0.002771 18 H 0.363536 0.004654 -0.001940 0.000094 0.000012 -0.000002 19 H -0.000045 0.003740 0.000091 -0.003452 -0.034534 0.345406 20 H 0.000015 -0.003291 0.005516 0.004086 -0.030634 0.360365 21 H -0.000127 -0.000038 -0.051935 0.365138 -0.055344 0.007794 22 H 0.000012 0.000206 0.006851 -0.041496 0.363537 -0.048853 7 8 9 10 11 12 1 C -0.008600 0.001296 -0.047124 0.596877 0.006069 -0.055344 2 C 0.133275 -0.000628 0.515085 -0.036894 -0.050881 0.006477 3 C 0.515080 0.363820 -0.042639 0.009271 -0.000055 0.000216 4 C -0.036899 -0.043344 0.009274 -0.005119 -0.000242 0.000418 5 C -0.076556 0.006071 0.040657 -0.004818 0.001293 -0.000127 6 C 0.373891 0.006518 -0.007902 -0.000348 0.000283 -0.000017 7 C 5.090351 -0.050883 -0.034997 -0.009274 -0.000627 -0.000038 8 H -0.050883 0.596444 -0.000056 -0.000241 -0.000004 -0.000016 9 C -0.034997 -0.000056 4.980476 0.492146 0.363820 -0.051935 10 C -0.009274 -0.000241 0.492146 4.802469 -0.043340 0.365136 11 H -0.000627 -0.000004 0.363820 -0.043340 0.596434 -0.003037 12 H -0.000038 -0.000016 -0.051935 0.365136 -0.003037 0.614689 13 C -0.022833 0.000284 -0.073717 -0.055894 0.006518 0.007794 14 H -0.003292 0.001165 0.005515 0.004085 -0.000144 -0.000135 15 H 0.003739 0.000026 0.000093 -0.003453 -0.000199 -0.000192 16 H 0.360885 -0.003363 0.002555 0.000074 -0.000051 0.000004 17 H -0.021724 -0.000051 -0.042588 0.006791 -0.003363 -0.000133 18 H 0.000206 0.000064 0.006850 -0.041494 -0.000150 -0.004141 19 H -0.028314 -0.000199 0.001555 -0.000052 0.000026 -0.000001 20 H -0.036661 -0.000144 -0.001404 0.000397 0.001165 0.000003 21 H 0.006477 -0.003037 0.000216 0.000418 -0.000016 0.000104 22 H 0.004654 -0.000150 -0.001943 0.000095 0.000064 0.000020 13 14 15 16 17 18 1 C 0.376122 -0.030632 -0.034534 0.000089 0.004628 0.363536 2 C 0.373898 -0.036663 -0.028313 -0.021725 0.360891 0.004654 3 C -0.007900 -0.001403 0.001554 -0.042587 0.002554 -0.001940 4 C -0.000348 0.000397 -0.000052 0.006792 0.000074 0.000094 5 C 0.000125 0.000015 -0.000045 0.004628 0.000090 0.000012 6 C 0.002465 0.000296 -0.000078 -0.042394 -0.002771 -0.000002 7 C -0.022833 -0.003292 0.003739 0.360885 -0.021724 0.000206 8 H 0.000284 0.001165 0.000026 -0.003363 -0.000051 0.000064 9 C -0.073717 0.005515 0.000093 0.002555 -0.042588 0.006850 10 C -0.055894 0.004085 -0.003453 0.000074 0.006791 -0.041494 11 H 0.006518 -0.000144 -0.000199 -0.000051 -0.003363 -0.000150 12 H 0.007794 -0.000135 -0.000192 0.000004 -0.000133 -0.004141 13 C 5.079509 0.360364 0.345407 -0.002769 -0.042396 -0.048855 14 H 0.360364 0.595827 -0.037241 0.002560 0.000208 -0.000868 15 H 0.345407 -0.037241 0.598655 -0.000105 -0.000932 0.000730 16 H -0.002769 0.002560 -0.000105 0.608385 -0.002431 0.000004 17 H -0.042396 0.000208 -0.000932 -0.002431 0.608378 -0.000137 18 H -0.048855 -0.000868 0.000730 0.000004 -0.000137 0.598669 19 H -0.000078 -0.000009 0.000000 -0.000930 -0.000105 0.000000 20 H 0.000296 -0.000006 -0.000009 0.000207 0.002561 0.000000 21 H -0.000017 0.000003 -0.000001 -0.000133 0.000004 0.000020 22 H -0.000002 0.000000 0.000000 -0.000137 0.000004 0.000000 19 20 21 22 1 C -0.000045 0.000015 -0.000127 0.000012 2 C 0.003740 -0.003291 -0.000038 0.000206 3 C 0.000091 0.005516 -0.051935 0.006851 4 C -0.003452 0.004086 0.365138 -0.041496 5 C -0.034534 -0.030634 -0.055344 0.363537 6 C 0.345406 0.360365 0.007794 -0.048853 7 C -0.028314 -0.036661 0.006477 0.004654 8 H -0.000199 -0.000144 -0.003037 -0.000150 9 C 0.001555 -0.001404 0.000216 -0.001943 10 C -0.000052 0.000397 0.000418 0.000095 11 H 0.000026 0.001165 -0.000016 0.000064 12 H -0.000001 0.000003 0.000104 0.000020 13 C -0.000078 0.000296 -0.000017 -0.000002 14 H -0.000009 -0.000006 0.000003 0.000000 15 H 0.000000 -0.000009 -0.000001 0.000000 16 H -0.000930 0.000207 -0.000133 -0.000137 17 H -0.000105 0.002561 0.000004 0.000004 18 H 0.000000 0.000000 0.000020 0.000000 19 H 0.598651 -0.037240 -0.000192 0.000729 20 H -0.037240 0.595832 -0.000135 -0.000868 21 H -0.000192 -0.000135 0.614685 -0.004141 22 H 0.000729 -0.000868 -0.004141 0.598672 Mulliken atomic charges: 1 1 C -0.148189 2 C -0.157857 3 C -0.113930 4 C -0.076830 5 C -0.148200 6 C -0.297966 7 C -0.157860 8 H 0.126428 9 C -0.113938 10 C -0.076829 11 H 0.126435 12 H 0.120256 13 C -0.297974 14 H 0.139956 15 H 0.154947 16 H 0.130443 17 H 0.130448 18 H 0.122750 19 H 0.154951 20 H 0.139952 21 H 0.120259 22 H 0.122749 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025439 2 C -0.027409 3 C 0.012497 4 C 0.043428 5 C -0.025451 6 C -0.003063 7 C -0.027417 9 C 0.012497 10 C 0.043426 13 C -0.003070 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.010383 2 C 0.085424 3 C -0.103835 4 C 0.003364 5 C -0.010335 6 C 0.021576 7 C 0.085505 8 H 0.032264 9 C -0.103757 10 C 0.003370 11 H 0.032249 12 H 0.021657 13 C 0.021586 14 H -0.007088 15 H -0.034256 16 H -0.012070 17 H -0.012065 18 H 0.003252 19 H -0.034259 20 H -0.007092 21 H 0.021665 22 H 0.003228 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007132 2 C 0.073360 3 C -0.071571 4 C 0.025029 5 C -0.007107 6 C -0.019775 7 C 0.073435 8 H 0.000000 9 C -0.071508 10 C 0.025027 11 H 0.000000 12 H 0.000000 13 C -0.019757 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1189.7169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4142 Z= -0.0002 Tot= 0.4142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9492 YY= -56.4450 ZZ= -58.4987 XY= 0.0004 XZ= -3.0626 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3182 YY= 2.1860 ZZ= 0.1323 XY= 0.0004 XZ= -3.0626 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 2.5838 ZZZ= 0.0005 XYY= -0.0002 XXY= -1.3062 XXZ= 0.0000 XZZ= -0.0002 YZZ= 1.2792 YYZ= -0.0005 XYZ= -0.5968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.7977 YYYY= -384.5121 ZZZZ= -339.0836 XXXY= 0.0006 XXXZ= -22.4663 YYYX= -0.0001 YYYZ= 0.0009 ZZZX= -12.6229 ZZZY= -0.0002 XXYY= -207.2667 XXZZ= -210.3681 YYZZ= -120.7062 XXYZ= 0.0029 YYXZ= -0.0529 ZZXY= 0.0029 N-N= 5.186911790212D+02 E-N=-1.935798035195D+03 KE= 3.843576916199D+02 Exact polarizability: 130.079 0.002 96.953 -4.477 -0.002 95.015 Approx polarizability: 241.094 0.009 161.151 0.960 -0.011 185.610 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 --- -377.3474 -0.0006 -0.0002 0.0006 10.3901 14.9050 Low frequencies --- 23.8961 84.6962 139.0904 ****** 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 -- -377.3466 84.4493 139.0781 Red. masses -- 9.1572 4.5661 3.3236 Frc consts -- 0.7682 0.0192 0.0379 IR Inten -- 1.0206 0.5482 0.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.05 0.24 -0.03 0.14 0.11 0.12 -0.05 2 6 0.45 0.01 0.34 -0.10 -0.07 -0.08 -0.06 -0.07 0.06 3 6 -0.13 0.07 -0.05 -0.20 0.09 -0.11 0.00 -0.14 0.04 4 6 -0.03 -0.04 0.06 0.02 0.06 0.00 -0.09 -0.03 0.12 5 6 -0.12 -0.02 -0.05 0.24 0.03 0.14 -0.11 0.12 0.05 6 6 -0.06 -0.02 -0.04 0.03 0.03 0.04 -0.01 0.11 -0.09 7 6 -0.45 0.01 -0.34 -0.10 0.07 -0.08 0.06 -0.07 -0.06 8 1 0.02 -0.03 0.02 -0.21 0.08 -0.11 0.02 -0.26 0.06 9 6 0.13 0.07 0.05 -0.20 -0.09 -0.11 0.00 -0.14 -0.04 10 6 0.03 -0.04 -0.06 0.02 -0.06 0.00 0.09 -0.03 -0.12 11 1 -0.02 -0.03 -0.02 -0.21 -0.08 -0.11 -0.02 -0.26 -0.06 12 1 -0.11 -0.05 -0.11 0.05 -0.05 0.02 0.15 -0.06 -0.23 13 6 0.06 -0.02 0.04 0.03 -0.03 0.04 0.01 0.11 0.09 14 1 -0.14 -0.02 0.07 0.06 -0.14 -0.02 0.03 0.19 0.12 15 1 0.15 -0.02 -0.20 -0.06 0.13 0.08 -0.03 0.14 0.17 16 1 -0.01 0.07 -0.06 -0.12 0.08 -0.06 0.14 -0.11 -0.14 17 1 0.01 0.07 0.06 -0.12 -0.08 -0.06 -0.14 -0.11 0.14 18 1 0.09 0.00 0.01 0.39 0.00 0.22 0.19 0.23 -0.08 19 1 -0.15 -0.02 0.20 -0.06 -0.13 0.08 0.03 0.14 -0.17 20 1 0.14 -0.02 -0.07 0.06 0.14 -0.02 -0.03 0.19 -0.12 21 1 0.11 -0.05 0.11 0.05 0.05 0.02 -0.15 -0.06 0.23 22 1 -0.09 0.00 -0.01 0.39 0.00 0.22 -0.19 0.23 0.08 4 5 6 A A A Frequencies -- 170.2857 262.1832 324.8635 Red. masses -- 3.9725 3.2226 3.6001 Frc consts -- 0.0679 0.1305 0.2239 IR Inten -- 0.2549 0.0278 0.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.02 -0.09 -0.01 -0.06 -0.02 0.14 -0.03 0.00 2 6 0.02 0.02 0.09 -0.06 -0.09 0.02 0.05 0.04 -0.13 3 6 0.10 -0.03 0.01 0.06 0.09 0.04 0.06 0.03 0.13 4 6 0.21 -0.03 0.12 0.16 0.06 0.06 0.11 -0.01 0.10 5 6 0.21 0.02 0.09 -0.01 0.06 -0.02 -0.14 -0.03 0.00 6 6 0.02 0.03 -0.06 -0.16 0.06 -0.09 -0.18 -0.03 0.02 7 6 -0.02 0.02 -0.09 -0.06 0.09 0.02 -0.05 0.04 0.13 8 1 0.08 -0.07 0.01 0.17 0.08 0.09 0.19 0.03 0.20 9 6 -0.10 -0.03 -0.01 0.06 -0.09 0.04 -0.06 0.03 -0.13 10 6 -0.21 -0.03 -0.12 0.16 -0.06 0.06 -0.11 -0.01 -0.10 11 1 -0.08 -0.07 -0.01 0.17 -0.09 0.09 -0.19 0.03 -0.20 12 1 -0.33 -0.06 -0.22 0.34 -0.03 0.14 -0.26 -0.02 -0.14 13 6 -0.02 0.03 0.06 -0.16 -0.06 -0.09 0.18 -0.03 -0.02 14 1 0.03 0.15 0.12 -0.31 -0.13 -0.09 0.31 -0.05 -0.06 15 1 0.03 -0.14 0.10 -0.14 0.04 -0.24 0.12 -0.02 0.10 16 1 0.01 0.01 -0.11 -0.02 0.11 0.05 -0.14 0.04 0.11 17 1 -0.01 0.01 0.11 -0.02 -0.11 0.05 0.14 0.04 -0.11 18 1 -0.29 0.03 -0.16 0.00 -0.04 -0.03 0.21 -0.06 0.07 19 1 -0.03 -0.14 -0.10 -0.14 -0.04 -0.24 -0.12 -0.02 -0.10 20 1 -0.03 0.15 -0.12 -0.31 0.13 -0.09 -0.31 -0.05 0.06 21 1 0.33 -0.06 0.22 0.34 0.03 0.14 0.26 -0.02 0.14 22 1 0.29 0.03 0.16 0.00 0.04 -0.03 -0.21 -0.06 -0.07 7 8 9 A A A Frequencies -- 413.5256 441.2711 556.2362 Red. masses -- 1.9854 1.8888 2.8674 Frc consts -- 0.2000 0.2167 0.5227 IR Inten -- 0.1111 0.6337 2.4271 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.05 0.08 0.02 0.06 -0.08 -0.02 -0.07 2 6 0.00 -0.01 0.02 0.08 0.02 0.07 0.08 0.02 0.03 3 6 0.10 -0.02 0.03 0.00 -0.01 0.03 0.17 -0.03 0.10 4 6 0.06 0.00 0.02 -0.09 0.01 -0.05 -0.13 0.05 -0.06 5 6 -0.06 0.02 -0.05 0.08 -0.02 0.06 0.08 -0.02 0.07 6 6 0.12 0.01 0.08 -0.04 -0.02 -0.07 -0.02 -0.02 0.02 7 6 0.00 -0.01 -0.02 0.08 -0.02 0.07 -0.08 0.02 -0.03 8 1 0.21 -0.06 0.09 0.04 -0.01 0.04 0.36 -0.07 0.20 9 6 -0.10 -0.02 -0.03 0.00 0.01 0.03 -0.17 -0.03 -0.10 10 6 -0.06 0.00 -0.02 -0.09 -0.01 -0.05 0.13 0.05 0.06 11 1 -0.21 -0.06 -0.09 0.04 0.01 0.04 -0.36 -0.07 -0.20 12 1 -0.09 -0.01 -0.05 -0.22 -0.04 -0.14 0.35 0.09 0.20 13 6 -0.12 0.01 -0.08 -0.04 0.02 -0.07 0.02 -0.02 -0.02 14 1 -0.37 -0.16 -0.12 -0.34 -0.17 -0.11 0.07 0.12 0.03 15 1 -0.10 0.22 -0.35 -0.01 0.23 -0.39 0.09 -0.19 -0.01 16 1 0.05 -0.01 0.01 0.12 -0.02 0.08 -0.04 0.01 -0.03 17 1 -0.05 -0.01 -0.01 0.12 0.02 0.08 0.04 0.01 0.03 18 1 0.13 0.03 0.10 0.06 0.01 0.05 0.05 -0.01 0.02 19 1 0.10 0.22 0.35 -0.01 -0.23 -0.39 -0.09 -0.19 0.01 20 1 0.37 -0.16 0.12 -0.34 0.17 -0.11 -0.07 0.12 -0.03 21 1 0.09 -0.01 0.05 -0.22 0.04 -0.14 -0.35 0.09 -0.19 22 1 -0.13 0.03 -0.10 0.06 -0.01 0.05 -0.05 -0.01 -0.02 10 11 12 A A A Frequencies -- 594.8360 709.8786 710.6860 Red. masses -- 2.3945 1.2989 1.2227 Frc consts -- 0.4992 0.3857 0.3638 IR Inten -- 1.4145 1.7184 31.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.04 2 6 -0.12 -0.03 -0.07 -0.01 0.01 0.02 -0.02 -0.01 -0.03 3 6 0.14 -0.03 0.05 -0.01 0.02 0.00 0.00 0.01 -0.01 4 6 -0.08 0.05 -0.06 0.04 0.01 0.05 0.04 0.02 0.04 5 6 0.07 0.01 0.03 0.01 -0.03 0.04 0.01 -0.02 0.04 6 6 -0.02 0.01 0.03 0.06 -0.03 -0.01 0.04 -0.03 0.00 7 6 -0.12 0.03 -0.07 0.01 0.01 -0.02 -0.02 0.01 -0.03 8 1 0.47 -0.11 0.21 -0.15 0.02 -0.06 -0.13 0.01 -0.07 9 6 0.14 0.03 0.05 0.01 0.02 0.00 0.00 -0.01 -0.01 10 6 -0.08 -0.05 -0.06 -0.04 0.01 -0.05 0.04 -0.02 0.04 11 1 0.47 0.11 0.21 0.15 0.02 0.06 -0.13 -0.01 -0.07 12 1 -0.21 -0.07 -0.12 0.16 0.06 0.12 -0.19 -0.07 -0.12 13 6 -0.02 -0.01 0.03 -0.07 -0.03 0.01 0.04 0.03 0.00 14 1 0.11 -0.05 -0.01 0.04 0.09 0.05 -0.02 -0.09 -0.05 15 1 -0.12 0.07 0.20 -0.05 -0.15 0.11 0.00 0.14 -0.04 16 1 -0.09 0.02 -0.08 0.02 0.03 0.04 -0.04 0.03 0.01 17 1 -0.09 -0.02 -0.08 -0.01 0.03 -0.04 -0.04 -0.03 0.01 18 1 0.00 0.00 -0.03 0.53 0.05 0.29 -0.53 -0.05 -0.30 19 1 -0.12 -0.07 0.20 0.05 -0.15 -0.11 0.00 -0.14 -0.04 20 1 0.11 0.05 -0.01 -0.04 0.09 -0.05 -0.02 0.09 -0.05 21 1 -0.21 0.07 -0.12 -0.16 0.06 -0.12 -0.19 0.07 -0.12 22 1 0.00 0.00 -0.03 -0.53 0.05 -0.28 -0.54 0.05 -0.30 13 14 15 A A A Frequencies -- 747.5063 754.8516 794.5920 Red. masses -- 1.3477 1.3690 3.5161 Frc consts -- 0.4437 0.4596 1.3080 IR Inten -- 49.3147 0.0038 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.01 -0.02 -0.03 0.09 -0.08 0.01 2 6 0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.04 0.15 0.04 3 6 -0.11 0.02 -0.03 -0.07 0.05 -0.04 -0.01 0.05 0.16 4 6 0.01 -0.01 0.00 -0.01 0.03 0.02 -0.06 -0.06 0.02 5 6 -0.01 -0.02 0.01 -0.01 -0.02 0.03 -0.09 -0.08 -0.01 6 6 0.02 -0.02 -0.01 0.04 -0.03 -0.02 0.14 -0.07 -0.11 7 6 0.03 0.01 0.01 0.03 -0.01 0.00 0.04 0.15 -0.04 8 1 0.52 -0.22 0.28 0.54 -0.18 0.26 -0.15 0.03 0.10 9 6 -0.11 -0.02 -0.03 0.07 0.05 0.04 0.01 0.05 -0.16 10 6 0.01 0.01 0.00 0.01 0.03 -0.02 0.06 -0.06 -0.02 11 1 0.53 0.22 0.28 -0.54 -0.18 -0.26 0.15 0.03 -0.10 12 1 0.13 0.02 0.03 -0.11 0.02 -0.04 -0.11 -0.02 0.11 13 6 0.02 0.02 -0.01 -0.04 -0.03 0.02 -0.14 -0.07 0.11 14 1 0.04 0.04 -0.01 0.01 0.04 0.04 -0.02 -0.12 0.07 15 1 0.03 -0.02 0.00 -0.05 -0.06 0.07 -0.18 -0.05 0.18 16 1 0.11 0.03 0.09 0.18 0.04 0.16 -0.11 0.12 -0.14 17 1 0.12 -0.03 0.09 -0.18 0.04 -0.16 0.11 0.12 0.14 18 1 -0.16 -0.02 -0.08 0.01 -0.02 -0.03 -0.27 0.06 -0.35 19 1 0.03 0.02 0.00 0.05 -0.06 -0.07 0.18 -0.05 -0.18 20 1 0.04 -0.04 -0.01 -0.01 0.04 -0.04 0.02 -0.12 -0.07 21 1 0.13 -0.02 0.03 0.11 0.02 0.04 0.11 -0.02 -0.11 22 1 -0.16 0.02 -0.08 -0.01 -0.02 0.03 0.27 0.06 0.35 16 17 18 A A A Frequencies -- 814.8606 823.1385 825.3648 Red. masses -- 4.0394 5.2848 3.6252 Frc consts -- 1.5803 2.1097 1.4550 IR Inten -- 10.1900 21.4401 1.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.10 -0.11 0.02 0.06 -0.06 0.13 -0.03 -0.09 2 6 -0.04 0.07 0.11 -0.04 -0.21 -0.03 -0.03 -0.08 0.06 3 6 -0.07 -0.07 0.03 -0.06 0.05 0.26 0.14 0.03 -0.10 4 6 0.06 -0.15 -0.08 -0.05 -0.17 -0.02 -0.01 0.19 0.06 5 6 0.15 0.10 -0.11 0.02 -0.06 -0.06 -0.13 -0.03 0.09 6 6 -0.06 0.15 0.07 0.13 0.01 -0.13 0.00 -0.12 0.01 7 6 -0.04 -0.07 0.11 -0.04 0.21 -0.04 0.03 -0.08 -0.06 8 1 0.01 0.16 0.05 -0.17 0.12 0.21 -0.25 0.01 -0.28 9 6 -0.07 0.07 0.03 -0.07 -0.05 0.26 -0.14 0.03 0.09 10 6 0.06 0.15 -0.08 -0.05 0.17 -0.02 0.01 0.19 -0.06 11 1 0.01 -0.16 0.05 -0.17 -0.12 0.21 0.25 0.01 0.28 12 1 -0.19 0.16 -0.04 0.06 0.10 -0.25 -0.05 0.18 -0.10 13 6 -0.06 -0.15 0.07 0.13 -0.01 -0.13 0.00 -0.12 -0.01 14 1 -0.07 -0.05 0.12 0.09 0.08 -0.08 0.00 0.01 0.05 15 1 -0.09 -0.11 0.09 0.06 0.06 -0.03 -0.08 -0.03 0.10 16 1 0.09 -0.16 -0.06 -0.05 0.14 -0.19 0.02 0.01 0.14 17 1 0.09 0.16 -0.06 -0.05 -0.14 -0.19 -0.02 0.01 -0.14 18 1 -0.22 -0.16 -0.33 0.00 -0.20 0.14 -0.25 -0.20 -0.22 19 1 -0.09 0.11 0.09 0.06 -0.06 -0.03 0.08 -0.03 -0.10 20 1 -0.07 0.05 0.12 0.09 -0.08 -0.08 0.00 0.01 -0.05 21 1 -0.19 -0.16 -0.04 0.06 -0.10 -0.25 0.05 0.18 0.10 22 1 -0.22 0.16 -0.33 0.00 0.20 0.14 0.25 -0.20 0.22 19 20 21 A A A Frequencies -- 894.3247 923.5313 937.7051 Red. masses -- 1.9952 1.8899 1.5238 Frc consts -- 0.9402 0.9497 0.7894 IR Inten -- 9.4185 11.2213 2.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.05 -0.02 -0.09 -0.05 0.02 0.08 0.04 2 6 0.09 -0.11 -0.06 -0.08 0.04 0.04 0.01 0.03 -0.01 3 6 0.02 0.03 0.03 0.00 0.00 -0.01 -0.02 -0.04 -0.06 4 6 0.01 -0.03 -0.01 0.01 0.01 0.00 0.03 0.01 0.02 5 6 -0.01 0.06 -0.05 -0.02 0.09 -0.05 -0.02 0.08 -0.04 6 6 0.10 0.02 0.02 0.12 -0.06 0.02 0.03 -0.06 0.03 7 6 -0.09 -0.11 0.06 -0.08 -0.04 0.04 -0.01 0.04 0.01 8 1 0.00 0.31 0.01 0.14 0.08 0.05 0.15 -0.18 0.02 9 6 -0.02 0.03 -0.03 0.00 0.00 -0.01 0.02 -0.04 0.06 10 6 -0.01 -0.03 0.01 0.01 -0.01 0.00 -0.03 0.01 -0.02 11 1 0.00 0.31 -0.01 0.14 -0.08 0.05 -0.15 -0.18 -0.02 12 1 0.02 -0.04 -0.05 -0.03 0.03 0.12 0.23 0.00 -0.04 13 6 -0.10 0.02 -0.02 0.12 0.06 0.02 -0.03 -0.06 -0.03 14 1 0.17 0.22 0.03 -0.18 -0.08 0.00 0.15 -0.06 -0.06 15 1 -0.20 -0.07 0.35 0.20 0.15 -0.30 -0.05 -0.14 0.09 16 1 0.10 -0.06 0.25 -0.41 0.01 0.08 -0.52 0.04 -0.11 17 1 -0.10 -0.06 -0.25 -0.41 -0.01 0.08 0.52 0.04 0.11 18 1 -0.13 0.09 -0.07 0.06 -0.18 0.08 -0.07 0.11 -0.04 19 1 0.20 -0.07 -0.35 0.20 -0.15 -0.30 0.05 -0.14 -0.09 20 1 -0.17 0.22 -0.03 -0.18 0.08 0.00 -0.15 -0.06 0.06 21 1 -0.02 -0.04 0.05 -0.03 -0.03 0.12 -0.23 0.00 0.04 22 1 0.13 0.09 0.07 0.06 0.18 0.08 0.07 0.11 0.04 22 23 24 A A A Frequencies -- 949.7419 951.9127 968.9158 Red. masses -- 1.4311 1.4105 1.6322 Frc consts -- 0.7606 0.7531 0.9028 IR Inten -- 0.6645 4.1209 3.3118 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.01 -0.06 0.02 -0.02 -0.03 0.07 0.01 2 6 -0.02 -0.01 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.04 3 6 -0.02 0.01 0.00 -0.03 0.00 0.00 0.00 -0.02 0.02 4 6 0.09 -0.02 0.03 0.09 -0.01 0.04 -0.02 0.01 -0.05 5 6 -0.05 -0.04 -0.01 -0.06 -0.02 -0.02 -0.03 -0.07 0.01 6 6 -0.02 0.05 0.03 0.00 0.03 0.04 0.03 0.08 0.10 7 6 0.02 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.01 -0.04 8 1 0.06 -0.03 0.05 0.11 -0.09 0.07 -0.01 -0.02 0.02 9 6 0.02 0.01 0.00 -0.03 0.00 0.00 0.00 0.02 0.02 10 6 -0.09 -0.02 -0.03 0.09 0.01 0.04 -0.02 -0.01 -0.05 11 1 -0.06 -0.03 -0.05 0.11 0.09 0.07 -0.01 0.02 0.02 12 1 0.44 0.11 0.36 -0.45 -0.11 -0.35 0.36 0.02 0.05 13 6 0.02 0.05 -0.03 0.00 -0.03 0.04 0.03 -0.08 0.10 14 1 0.03 0.13 0.00 -0.08 -0.09 0.02 -0.19 -0.33 0.02 15 1 0.00 0.04 0.03 0.04 -0.02 -0.07 0.10 0.03 -0.21 16 1 0.14 -0.05 -0.09 -0.03 -0.03 -0.12 -0.06 -0.06 -0.20 17 1 -0.14 -0.05 0.09 -0.03 0.03 -0.12 -0.06 0.06 -0.20 18 1 -0.23 -0.17 -0.09 0.24 0.13 0.11 -0.04 0.26 -0.15 19 1 0.00 0.04 -0.03 0.04 0.02 -0.07 0.10 -0.03 -0.21 20 1 -0.03 0.13 0.00 -0.08 0.09 0.02 -0.19 0.33 0.02 21 1 -0.44 0.11 -0.36 -0.45 0.11 -0.35 0.36 -0.02 0.05 22 1 0.23 -0.17 0.09 0.24 -0.13 0.11 -0.04 -0.26 -0.15 25 26 27 A A A Frequencies -- 979.3387 991.7778 1007.2262 Red. masses -- 1.7037 1.8455 1.4101 Frc consts -- 0.9627 1.0695 0.8428 IR Inten -- 0.0070 23.7502 0.0160 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 -0.01 0.06 0.05 -0.01 0.05 0.05 2 6 -0.02 0.03 0.05 -0.06 0.10 0.06 -0.04 0.04 0.05 3 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.01 0.01 0.01 4 6 -0.03 0.01 -0.04 0.02 0.01 -0.01 -0.01 -0.02 0.02 5 6 -0.03 -0.06 -0.01 -0.01 -0.06 0.05 0.01 0.05 -0.05 6 6 0.04 0.07 0.12 0.02 0.06 -0.09 -0.01 -0.05 0.06 7 6 0.02 0.03 -0.05 -0.06 -0.10 0.06 0.04 0.04 -0.05 8 1 -0.02 -0.11 -0.01 0.05 0.21 0.02 -0.06 0.00 -0.02 9 6 0.00 -0.03 0.01 0.00 -0.03 0.01 -0.01 0.01 -0.01 10 6 0.03 0.01 0.04 0.02 -0.01 -0.01 0.01 -0.02 -0.02 11 1 0.02 -0.11 0.01 0.05 -0.21 0.02 0.06 0.00 0.02 12 1 -0.33 -0.04 -0.10 0.05 -0.05 -0.16 0.09 -0.05 -0.12 13 6 -0.04 0.07 -0.12 0.02 -0.06 -0.09 0.01 -0.05 -0.06 14 1 0.24 0.29 -0.06 0.35 -0.23 -0.23 0.27 -0.20 -0.19 15 1 -0.08 -0.11 0.19 0.11 -0.31 -0.02 0.09 -0.26 -0.03 16 1 -0.06 -0.03 -0.23 -0.11 -0.07 0.13 0.46 0.03 0.03 17 1 0.06 -0.03 0.23 -0.11 0.07 0.13 -0.46 0.03 -0.03 18 1 0.02 -0.25 0.14 0.00 0.11 0.03 -0.03 0.13 -0.03 19 1 0.08 -0.11 -0.19 0.11 0.31 -0.02 -0.09 -0.26 0.03 20 1 -0.24 0.29 0.06 0.35 0.23 -0.23 -0.27 -0.20 0.19 21 1 0.33 -0.04 0.10 0.05 0.05 -0.16 -0.09 -0.05 0.12 22 1 -0.02 -0.25 -0.14 0.00 -0.11 0.03 0.03 0.13 0.03 28 29 30 A A A Frequencies -- 1040.1169 1087.2337 1097.6034 Red. masses -- 1.4950 1.9006 1.2052 Frc consts -- 0.9529 1.3237 0.8555 IR Inten -- 11.0290 0.0045 1.3068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.03 0.05 0.03 0.02 -0.01 -0.02 2 6 -0.05 -0.04 -0.01 0.02 -0.08 0.01 -0.03 -0.02 0.02 3 6 0.04 0.01 -0.06 -0.06 -0.03 0.10 0.00 -0.06 0.02 4 6 -0.02 -0.08 0.02 0.03 0.11 -0.02 0.01 0.03 -0.02 5 6 -0.03 -0.03 -0.01 0.03 0.05 -0.03 0.02 0.01 -0.02 6 6 0.03 0.04 0.02 0.00 -0.03 0.00 0.01 0.01 0.00 7 6 -0.05 0.04 -0.01 -0.02 -0.08 -0.01 -0.03 0.02 0.02 8 1 0.04 0.09 -0.08 -0.12 -0.26 0.10 -0.20 -0.49 -0.04 9 6 0.04 -0.01 -0.07 0.06 -0.03 -0.10 0.00 0.06 0.02 10 6 -0.02 0.08 0.02 -0.03 0.11 0.02 0.01 -0.03 -0.02 11 1 0.04 -0.09 -0.08 0.12 -0.26 -0.10 -0.20 0.50 -0.04 12 1 -0.13 0.13 0.15 -0.27 0.22 0.34 0.12 -0.08 -0.18 13 6 0.03 -0.04 0.02 0.00 -0.03 0.00 0.01 -0.01 0.00 14 1 0.00 -0.24 -0.07 0.05 -0.15 -0.05 0.01 -0.01 0.00 15 1 -0.05 0.16 0.00 -0.03 0.00 0.04 0.06 -0.10 -0.05 16 1 0.32 0.18 0.41 0.05 -0.19 -0.23 -0.02 0.15 0.33 17 1 0.32 -0.18 0.41 -0.05 -0.19 0.23 -0.02 -0.15 0.33 18 1 0.05 0.02 0.07 -0.01 0.08 0.03 0.04 0.02 -0.04 19 1 -0.05 -0.16 0.00 0.03 0.00 -0.04 0.06 0.10 -0.05 20 1 0.00 0.24 -0.07 -0.05 -0.15 0.05 0.01 0.01 0.00 21 1 -0.13 -0.13 0.15 0.27 0.22 -0.34 0.12 0.08 -0.18 22 1 0.05 -0.02 0.07 0.01 0.08 -0.03 0.04 -0.02 -0.04 31 32 33 A A A Frequencies -- 1100.0966 1111.1638 1127.4556 Red. masses -- 1.1587 1.2618 1.2649 Frc consts -- 0.8262 0.9179 0.9473 IR Inten -- 1.1375 1.7274 1.2099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.04 -0.01 -0.05 2 6 0.03 0.04 -0.02 -0.03 0.07 -0.01 -0.01 -0.01 0.00 3 6 0.01 -0.05 -0.01 -0.02 0.00 0.03 0.02 0.01 -0.05 4 6 0.01 -0.01 -0.02 0.03 0.03 -0.02 0.01 -0.04 -0.03 5 6 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.04 -0.01 0.05 6 6 0.00 0.02 0.00 0.02 -0.01 0.01 -0.01 0.02 0.03 7 6 -0.03 0.04 0.02 -0.03 -0.07 -0.01 0.01 -0.01 0.00 8 1 -0.16 -0.42 -0.06 -0.04 0.03 0.02 0.06 0.11 -0.05 9 6 -0.01 -0.05 0.01 -0.02 0.00 0.03 -0.02 0.01 0.05 10 6 -0.01 -0.01 0.01 0.03 -0.03 -0.02 -0.01 -0.04 0.03 11 1 0.16 -0.42 0.06 -0.04 -0.03 0.02 -0.06 0.11 0.05 12 1 -0.07 0.03 0.15 0.22 -0.11 -0.25 -0.21 0.03 0.30 13 6 0.00 0.02 0.00 0.02 0.01 0.01 0.01 0.02 -0.03 14 1 0.00 0.06 0.01 0.02 -0.10 -0.04 0.03 0.08 -0.01 15 1 -0.01 0.02 0.02 -0.14 0.31 0.10 0.10 -0.14 -0.09 16 1 0.06 0.22 0.45 0.36 -0.13 -0.05 -0.03 -0.03 -0.07 17 1 -0.06 0.22 -0.44 0.35 0.13 -0.05 0.03 -0.03 0.07 18 1 -0.03 0.03 -0.04 -0.01 -0.22 0.16 0.14 0.41 -0.32 19 1 0.01 0.02 -0.02 -0.14 -0.31 0.10 -0.10 -0.14 0.09 20 1 0.00 0.06 -0.01 0.02 0.10 -0.04 -0.03 0.08 0.01 21 1 0.07 0.03 -0.15 0.22 0.11 -0.25 0.21 0.03 -0.30 22 1 0.03 0.03 0.04 -0.01 0.22 0.16 -0.14 0.41 0.32 34 35 36 A A A Frequencies -- 1131.6071 1150.6318 1180.9906 Red. masses -- 1.4270 1.1460 1.2360 Frc consts -- 1.0766 0.8939 1.0157 IR Inten -- 3.8224 2.0283 2.4415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 -0.03 -0.02 -0.04 -0.02 0.00 -0.01 2 6 0.01 -0.02 -0.01 0.01 0.01 0.03 0.07 -0.02 0.05 3 6 0.04 0.00 -0.06 0.02 0.00 -0.02 0.00 0.01 -0.03 4 6 0.00 -0.06 -0.03 -0.01 -0.02 0.00 0.00 -0.02 -0.01 5 6 -0.01 -0.02 0.07 0.03 -0.02 0.04 -0.02 0.00 -0.01 6 6 -0.03 0.02 0.04 -0.02 0.00 0.02 -0.01 0.03 -0.01 7 6 0.01 0.02 -0.01 -0.01 0.01 -0.03 0.07 0.02 0.05 8 1 0.05 0.03 -0.07 0.05 0.02 -0.01 -0.01 -0.15 -0.03 9 6 0.04 0.00 -0.06 -0.02 0.00 0.02 0.00 -0.01 -0.03 10 6 0.00 0.06 -0.03 0.01 -0.02 0.00 0.00 0.02 -0.01 11 1 0.05 -0.03 -0.07 -0.05 0.02 0.01 -0.01 0.15 -0.03 12 1 0.15 -0.01 -0.28 0.01 0.00 0.08 0.04 0.03 -0.02 13 6 -0.03 -0.02 0.04 0.02 0.00 -0.02 -0.01 -0.03 -0.01 14 1 -0.14 0.10 0.12 0.19 -0.27 -0.18 0.13 -0.23 -0.13 15 1 0.09 -0.20 -0.08 -0.27 0.44 0.25 -0.24 0.29 0.25 16 1 -0.13 0.05 0.02 0.00 0.02 0.00 -0.40 0.04 -0.04 17 1 -0.13 -0.05 0.02 0.00 0.02 0.00 -0.40 -0.04 -0.04 18 1 -0.18 -0.38 0.28 0.08 0.07 -0.03 -0.01 -0.06 0.05 19 1 0.09 0.20 -0.08 0.27 0.44 -0.25 -0.24 -0.29 0.25 20 1 -0.14 -0.10 0.12 -0.19 -0.27 0.18 0.13 0.23 -0.13 21 1 0.15 0.01 -0.28 -0.01 0.00 -0.08 0.04 -0.03 -0.02 22 1 -0.18 0.38 0.28 -0.08 0.07 0.03 -0.01 0.06 0.05 37 38 39 A A A Frequencies -- 1296.2115 1299.3629 1320.9143 Red. masses -- 1.7285 1.7492 1.5551 Frc consts -- 1.7111 1.7400 1.5987 IR Inten -- 3.4712 0.7671 1.0977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.02 -0.03 -0.02 0.00 -0.08 0.02 2 6 0.03 -0.02 -0.02 0.03 -0.01 -0.03 0.06 0.02 -0.09 3 6 -0.01 0.03 0.03 0.01 -0.04 -0.03 -0.02 -0.03 0.03 4 6 0.01 -0.02 -0.03 -0.01 0.03 0.03 -0.02 -0.04 0.03 5 6 0.01 0.03 -0.02 -0.02 -0.03 0.02 0.00 0.08 0.01 6 6 -0.08 -0.12 0.07 0.08 0.12 -0.08 -0.03 -0.02 0.02 7 6 0.03 0.02 -0.03 -0.03 -0.01 0.03 0.06 -0.02 -0.08 8 1 -0.05 -0.07 0.02 0.05 0.10 -0.02 0.07 0.34 0.05 9 6 -0.01 -0.03 0.03 -0.01 -0.04 0.03 -0.02 0.03 0.03 10 6 0.01 0.02 -0.03 0.01 0.03 -0.03 -0.02 0.04 0.03 11 1 -0.05 0.07 0.02 -0.05 0.10 0.02 0.07 -0.34 0.05 12 1 -0.05 0.06 0.08 -0.04 0.06 0.07 0.17 -0.07 -0.30 13 6 -0.08 0.12 0.07 -0.08 0.12 0.08 -0.03 0.02 0.02 14 1 0.27 -0.42 -0.25 0.27 -0.42 -0.25 0.01 -0.02 -0.01 15 1 0.15 -0.24 -0.12 0.15 -0.24 -0.13 -0.04 0.03 0.03 16 1 0.08 0.00 -0.07 -0.06 0.00 0.06 -0.15 0.18 0.32 17 1 0.08 0.00 -0.07 0.06 0.00 -0.06 -0.16 -0.18 0.32 18 1 -0.02 -0.16 0.05 -0.03 -0.16 0.04 0.07 0.20 -0.16 19 1 0.15 0.24 -0.12 -0.15 -0.24 0.13 -0.03 -0.03 0.03 20 1 0.27 0.42 -0.25 -0.27 -0.42 0.25 0.01 0.02 -0.01 21 1 -0.05 -0.06 0.08 0.04 0.06 -0.07 0.17 0.07 -0.29 22 1 -0.03 0.16 0.05 0.03 -0.16 -0.04 0.07 -0.20 -0.16 40 41 42 A A A Frequencies -- 1322.0343 1394.0301 1433.1873 Red. masses -- 1.5718 2.8686 2.9241 Frc consts -- 1.6186 3.2845 3.5388 IR Inten -- 0.3087 5.8795 2.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.01 -0.04 -0.06 0.06 -0.04 -0.10 0.08 2 6 0.07 0.02 -0.09 -0.07 -0.13 0.07 -0.04 -0.14 0.13 3 6 0.02 0.03 -0.03 0.04 0.18 0.04 0.01 -0.12 -0.09 4 6 0.02 0.04 -0.03 -0.04 -0.03 0.04 0.00 -0.04 -0.01 5 6 0.00 -0.08 -0.02 0.04 -0.06 -0.06 -0.04 0.10 0.08 6 6 0.02 0.02 -0.02 -0.02 0.08 0.02 0.02 -0.07 -0.03 7 6 -0.07 0.02 0.09 0.07 -0.13 -0.07 -0.04 0.14 0.13 8 1 -0.07 -0.32 -0.05 -0.11 -0.38 0.02 0.07 0.11 -0.10 9 6 -0.02 0.03 0.03 -0.04 0.18 -0.04 0.01 0.12 -0.09 10 6 -0.02 0.04 0.03 0.04 -0.03 -0.04 0.00 0.04 -0.01 11 1 0.07 -0.32 0.05 0.11 -0.38 -0.02 0.07 -0.11 -0.10 12 1 0.17 -0.06 -0.30 0.07 -0.05 -0.08 0.15 -0.02 -0.23 13 6 -0.02 0.02 0.02 0.02 0.08 -0.02 0.02 0.07 -0.03 14 1 0.00 -0.01 0.00 0.03 -0.09 -0.11 0.05 -0.05 -0.10 15 1 -0.03 0.02 0.03 0.08 -0.11 0.02 0.04 -0.03 0.04 16 1 0.21 -0.18 -0.30 -0.39 0.00 0.15 0.20 -0.08 -0.36 17 1 -0.21 -0.18 0.30 0.39 0.00 -0.15 0.20 0.08 -0.36 18 1 0.06 0.21 -0.17 0.03 0.16 -0.06 0.05 0.30 -0.16 19 1 0.03 0.02 -0.03 -0.08 -0.11 -0.02 0.04 0.03 0.04 20 1 0.00 -0.01 0.00 -0.03 -0.09 0.11 0.05 0.05 -0.10 21 1 -0.17 -0.06 0.30 -0.07 -0.05 0.08 0.15 0.02 -0.23 22 1 -0.06 0.21 0.17 -0.03 0.16 0.06 0.05 -0.30 -0.16 43 44 45 A A A Frequencies -- 1452.8775 1453.7239 1494.6138 Red. masses -- 2.1116 2.7823 1.1250 Frc consts -- 2.6261 3.4644 1.4807 IR Inten -- 2.1950 6.3448 4.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.02 0.03 -0.05 -0.03 -0.01 0.01 0.00 2 6 0.04 0.01 -0.07 -0.03 0.05 0.01 0.00 -0.02 0.01 3 6 0.06 0.09 -0.07 0.06 0.18 -0.05 0.00 -0.03 0.00 4 6 -0.06 -0.10 0.07 -0.09 -0.11 0.12 0.01 0.01 -0.01 5 6 -0.01 0.08 0.02 0.03 0.06 -0.03 -0.01 -0.01 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.01 -0.04 0.04 0.03 7 6 -0.04 0.02 0.07 -0.03 -0.05 0.01 0.00 0.02 0.01 8 1 -0.02 -0.24 -0.09 -0.04 -0.36 -0.06 0.01 0.05 0.00 9 6 -0.06 0.09 0.07 0.06 -0.18 -0.04 0.00 0.03 0.00 10 6 0.06 -0.10 -0.07 -0.09 0.11 0.12 0.01 -0.01 -0.01 11 1 0.02 -0.25 0.10 -0.03 0.35 -0.06 0.01 -0.05 0.00 12 1 -0.17 0.00 0.31 0.16 -0.01 -0.30 0.00 0.00 0.02 13 6 0.00 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.04 0.03 14 1 -0.14 -0.07 0.01 0.09 0.07 0.02 0.45 0.23 0.04 15 1 -0.03 -0.09 0.13 0.05 0.07 -0.16 0.02 0.27 -0.40 16 1 0.12 -0.14 -0.25 0.06 -0.15 -0.17 -0.01 0.02 0.00 17 1 -0.13 -0.15 0.26 0.05 0.14 -0.16 -0.01 -0.02 0.00 18 1 -0.08 -0.26 0.20 0.06 0.16 -0.18 -0.01 -0.02 0.02 19 1 0.03 -0.09 -0.12 0.05 -0.07 -0.17 0.02 -0.27 -0.40 20 1 0.14 -0.07 -0.01 0.10 -0.08 0.02 0.45 -0.22 0.04 21 1 0.17 0.00 -0.29 0.17 0.01 -0.31 0.00 0.00 0.02 22 1 0.08 -0.26 -0.19 0.07 -0.17 -0.19 -0.01 0.02 0.02 46 47 48 A A A Frequencies -- 1494.7785 1558.3398 1575.3093 Red. masses -- 1.1345 3.9275 4.2376 Frc consts -- 1.4935 5.6195 6.1958 IR Inten -- 1.6443 6.0752 0.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.09 0.11 -0.18 -0.09 -0.12 0.20 2 6 0.00 -0.01 -0.01 0.00 -0.05 0.05 0.01 0.04 -0.04 3 6 0.01 0.03 0.00 -0.01 -0.11 -0.06 0.01 -0.07 -0.06 4 6 -0.01 -0.02 0.00 -0.10 0.08 0.20 -0.11 0.07 0.23 5 6 0.00 0.01 0.01 0.09 -0.11 -0.18 0.09 -0.12 -0.20 6 6 0.04 -0.04 -0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 7 6 0.00 -0.01 0.01 0.00 0.05 0.05 -0.01 0.04 0.04 8 1 -0.03 -0.08 -0.01 0.13 0.28 -0.03 0.10 0.23 -0.06 9 6 -0.01 0.03 0.00 -0.01 0.11 -0.06 -0.01 -0.07 0.06 10 6 0.01 -0.02 0.00 -0.09 -0.08 0.20 0.12 0.07 -0.23 11 1 0.03 -0.08 0.01 0.13 -0.28 -0.03 -0.10 0.23 0.06 12 1 -0.01 -0.01 0.02 0.15 -0.24 -0.20 -0.17 0.24 0.23 13 6 -0.04 -0.04 0.03 -0.02 0.01 0.02 0.01 -0.01 -0.02 14 1 0.44 0.22 0.05 0.01 -0.19 -0.07 0.02 0.20 0.07 15 1 0.03 0.26 -0.40 0.04 -0.11 0.00 -0.04 0.12 -0.02 16 1 -0.01 -0.03 -0.02 -0.02 0.02 -0.07 0.01 0.01 -0.05 17 1 0.01 -0.03 0.02 -0.02 -0.02 -0.07 -0.01 0.01 0.05 18 1 -0.02 -0.04 0.03 0.00 -0.30 0.03 -0.02 0.29 -0.02 19 1 -0.03 0.26 0.41 0.04 0.11 0.00 0.04 0.12 0.02 20 1 -0.45 0.22 -0.05 0.01 0.19 -0.07 -0.02 0.20 -0.07 21 1 0.01 -0.01 -0.02 0.15 0.24 -0.20 0.17 0.24 -0.23 22 1 0.02 -0.04 -0.03 0.00 0.30 0.03 0.02 0.29 0.02 49 50 51 A A A Frequencies -- 2994.5589 2994.7222 3101.5037 Red. masses -- 1.0729 1.0725 1.0883 Frc consts -- 5.6684 5.6669 6.1679 IR Inten -- 12.2723 80.6813 11.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 -0.02 0.01 -0.05 0.02 -0.01 0.02 0.02 0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 -0.02 0.02 -0.05 14 1 -0.03 0.03 -0.09 -0.03 0.04 -0.09 0.13 -0.30 0.62 15 1 0.61 0.25 0.25 0.59 0.24 0.24 0.07 0.04 0.02 16 1 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 17 1 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.04 0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 19 1 -0.60 0.24 -0.24 0.61 -0.25 0.25 -0.07 0.04 -0.02 20 1 0.03 0.03 0.09 -0.03 -0.04 -0.09 -0.13 -0.29 -0.62 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 52 53 54 A A A Frequencies -- 3103.0135 3166.9073 3174.2874 Red. masses -- 1.0890 1.0905 1.0896 Frc consts -- 6.1779 6.4438 6.4686 IR Inten -- 31.0909 4.9873 31.1125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.06 0.02 0.01 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.06 0.02 -0.01 -0.06 0.02 8 1 0.00 0.00 0.00 -0.03 0.00 0.07 -0.04 0.00 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.03 0.00 0.07 0.04 0.00 -0.08 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 -0.29 0.62 0.00 0.00 0.01 0.00 0.02 -0.04 15 1 0.08 0.04 0.02 -0.02 -0.01 -0.01 0.02 0.01 0.00 16 1 0.00 0.00 0.00 0.07 0.64 -0.28 0.07 0.63 -0.28 17 1 0.00 0.00 0.00 0.07 -0.63 -0.28 -0.07 0.64 0.28 18 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 19 1 0.08 -0.04 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 20 1 0.13 0.29 0.62 0.00 0.00 0.01 0.00 0.02 0.04 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 55 56 57 A A A Frequencies -- 3207.0144 3208.5032 3234.2310 Red. masses -- 1.0880 1.0881 1.0965 Frc consts -- 6.5932 6.5998 6.7576 IR Inten -- 11.6478 14.8884 18.4258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.03 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.00 0.05 0.02 0.00 -0.05 -0.02 0.00 0.02 0.01 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.03 0.03 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.01 0.11 0.05 -0.01 -0.11 -0.09 0.02 0.20 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 10 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.02 0.01 11 1 -0.05 -0.01 0.11 -0.05 -0.01 0.11 -0.08 -0.02 0.18 12 1 0.00 0.61 -0.19 0.00 0.60 -0.19 0.00 0.21 -0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 17 1 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.01 0.00 18 1 0.13 -0.15 -0.18 0.14 -0.16 -0.19 -0.30 0.33 0.42 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 21 1 0.00 -0.61 -0.19 0.00 0.60 0.19 0.00 -0.22 -0.07 22 1 0.13 0.15 -0.18 -0.14 -0.16 0.20 -0.32 -0.35 0.45 58 59 60 A A A Frequencies -- 3234.3390 3248.6089 3249.1471 Red. masses -- 1.0968 1.0976 1.0981 Frc consts -- 6.7598 6.8250 6.8303 IR Inten -- 16.9691 10.7081 2.3413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 -0.01 0.01 0.01 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.01 0.00 -0.02 0.03 0.00 -0.06 -0.02 0.00 0.05 4 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 5 6 0.03 0.03 -0.04 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.09 0.02 0.20 -0.29 0.05 0.62 0.26 -0.04 -0.56 9 6 -0.01 0.00 0.02 0.02 0.00 -0.05 0.03 0.00 -0.06 10 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 0.02 -0.01 11 1 0.10 0.02 -0.21 -0.27 -0.04 0.57 -0.29 -0.05 0.61 12 1 0.00 -0.23 0.08 0.00 -0.18 0.05 0.00 -0.20 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 -0.02 0.01 -0.01 -0.07 0.03 0.01 0.07 -0.03 17 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 -0.01 0.07 0.03 18 1 0.32 -0.35 -0.44 0.07 -0.07 -0.09 0.08 -0.09 -0.12 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 21 1 0.00 -0.22 -0.07 0.00 0.19 0.06 0.00 -0.18 -0.05 22 1 -0.30 -0.32 0.41 0.07 0.08 -0.11 -0.08 -0.08 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 132.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 756.350611390.703811455.57511 X 0.99951 0.00001 -0.03141 Y -0.00001 1.00000 0.00001 Z 0.03141 -0.00001 0.99951 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11452 0.06228 0.05950 Rotational constants (GHZ): 2.38612 1.29772 1.23988 1 imaginary frequencies ignored. Zero-point vibrational energy 495321.0 (Joules/Mol) 118.38455 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.50 200.10 245.00 377.22 467.41 (Kelvin) 594.97 634.89 800.30 855.84 1021.36 1022.52 1075.49 1086.06 1143.24 1172.40 1184.31 1187.51 1286.73 1328.75 1349.15 1366.47 1369.59 1394.05 1409.05 1426.95 1449.17 1496.49 1564.28 1579.20 1582.79 1598.71 1622.16 1628.13 1655.50 1699.18 1864.96 1869.49 1900.50 1902.11 2005.70 2062.03 2090.36 2091.58 2150.41 2150.65 2242.10 2266.52 4308.50 4308.73 4462.37 4464.54 4556.47 4567.09 4614.17 4616.31 4653.33 4653.49 4674.02 4674.79 Zero-point correction= 0.188658 (Hartree/Particle) Thermal correction to Energy= 0.196701 Thermal correction to Enthalpy= 0.197646 Thermal correction to Gibbs Free Energy= 0.155981 Sum of electronic and zero-point Energies= -387.982584 Sum of electronic and thermal Energies= -387.974540 Sum of electronic and thermal Enthalpies= -387.973596 Sum of electronic and thermal Free Energies= -388.015261 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.432 33.187 87.691 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.548 Rotational 0.889 2.981 28.817 Vibrational 121.655 27.225 18.326 Vibration 1 0.601 1.960 3.785 Vibration 2 0.615 1.914 2.817 Vibration 3 0.625 1.879 2.432 Vibration 4 0.669 1.742 1.647 Vibration 5 0.709 1.626 1.286 Vibration 6 0.777 1.441 0.914 Vibration 7 0.801 1.380 0.823 Vibration 8 0.912 1.126 0.531 Vibration 9 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.179460D-71 -71.746032 -165.201343 Total V=0 0.107237D+16 15.030345 34.608649 Vib (Bot) 0.678964D-85 -85.168154 -196.106921 Vib (Bot) 1 0.243694D+01 0.386845 0.890743 Vib (Bot) 2 0.146239D+01 0.165063 0.380071 Vib (Bot) 3 0.118335D+01 0.073113 0.168348 Vib (Bot) 4 0.740026D+00 -0.130753 -0.301070 Vib (Bot) 5 0.576960D+00 -0.238855 -0.549983 Vib (Bot) 6 0.426707D+00 -0.369870 -0.851657 Vib (Bot) 7 0.391361D+00 -0.407423 -0.938126 Vib (Bot) 8 0.280441D+00 -0.552158 -1.271390 Vib (Bot) 9 0.252359D+00 -0.597981 -1.376902 Vib (V=0) 0.405717D+02 1.608223 3.703071 Vib (V=0) 1 0.298771D+01 0.475338 1.094506 Vib (V=0) 2 0.204550D+01 0.310800 0.715643 Vib (V=0) 3 0.178465D+01 0.251552 0.579220 Vib (V=0) 4 0.139311D+01 0.143984 0.331536 Vib (V=0) 5 0.126347D+01 0.101564 0.233860 Vib (V=0) 6 0.115733D+01 0.063456 0.146113 Vib (V=0) 7 0.113495D+01 0.054977 0.126590 Vib (V=0) 8 0.107328D+01 0.030712 0.070717 Vib (V=0) 9 0.106008D+01 0.025337 0.058341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596732D+08 7.775779 17.904394 Rotational 0.442938D+06 5.646343 13.001184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001052 0.000001051 0.000003891 2 6 0.000003544 0.000001398 -0.000001761 3 6 0.000001468 -0.000006957 0.000006611 4 6 0.000004572 -0.000005690 -0.000007363 5 6 -0.000000704 0.000003043 0.000008319 6 6 -0.000000090 0.000002962 0.000001457 7 6 -0.000001942 -0.000002460 -0.000000674 8 1 -0.000001346 0.000003429 -0.000003733 9 6 -0.000007917 0.000000214 -0.000003020 10 6 0.000000682 -0.000000732 -0.000003347 11 1 0.000002021 0.000000344 0.000000478 12 1 -0.000000252 -0.000000400 -0.000000716 13 6 -0.000004512 0.000002832 -0.000000089 14 1 -0.000002277 0.000000295 -0.000000869 15 1 0.000001551 -0.000001894 -0.000002857 16 1 0.000000915 0.000005390 -0.000000722 17 1 0.000003589 -0.000003061 0.000000545 18 1 0.000000406 0.000000742 -0.000000790 19 1 0.000000148 0.000000289 0.000001743 20 1 0.000000926 -0.000000086 0.000001046 21 1 0.000000603 -0.000000648 0.000000779 22 1 -0.000000332 -0.000000062 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008319 RMS 0.000002924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009399 RMS 0.000001923 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 --- -0.01621 0.00210 0.00657 0.00850 0.00960 Eigenvalues --- 0.01010 0.01030 0.01418 0.01613 0.01732 Eigenvalues --- 0.01966 0.01985 0.02278 0.03522 0.03596 Eigenvalues --- 0.03910 0.03988 0.04377 0.04707 0.05249 Eigenvalues --- 0.06143 0.06342 0.06613 0.06880 0.07390 Eigenvalues --- 0.08787 0.09629 0.10109 0.10841 0.10989 Eigenvalues --- 0.11009 0.11102 0.11958 0.12645 0.16768 Eigenvalues --- 0.19262 0.21377 0.21451 0.25254 0.25566 Eigenvalues --- 0.27626 0.28155 0.28898 0.30432 0.31955 Eigenvalues --- 0.31979 0.34182 0.34195 0.35692 0.36266 Eigenvalues --- 0.36504 0.36527 0.36670 0.37065 0.37284 Eigenvalues --- 0.37415 0.38561 0.39233 0.48003 0.48632 Eigenvalue 1 is -1.62D-02 should be greater than 0.000000 Eigenvector: R4 R20 R7 D21 D41 1 0.60558 0.31685 0.31681 0.14498 0.14491 D33 D67 D51 D5 D34 1 -0.13345 -0.13341 -0.12252 -0.12242 -0.12222 Angle between quadratic step and forces= 72.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010612 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58761 0.00000 0.00000 0.00002 0.00002 2.58763 R2 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R3 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R4 3.70824 0.00001 0.00000 0.00011 0.00011 3.70836 R5 2.67945 0.00000 0.00000 -0.00003 -0.00003 2.67943 R6 2.88360 0.00000 0.00000 0.00001 0.00001 2.88361 R7 4.51330 0.00000 0.00000 -0.00003 -0.00003 4.51327 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.68945 0.00000 0.00000 0.00005 0.00005 2.68950 R10 2.67946 0.00000 0.00000 -0.00003 -0.00003 2.67943 R11 2.04614 0.00000 0.00000 -0.00001 -0.00001 2.04613 R12 2.58768 -0.00001 0.00000 -0.00005 -0.00005 2.58763 R13 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R14 2.84450 0.00000 0.00000 -0.00001 -0.00001 2.84450 R15 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R16 2.88361 0.00000 0.00000 0.00000 0.00000 2.88361 R17 2.08577 0.00000 0.00000 0.00000 0.00000 2.08577 R18 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R19 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R20 4.51328 0.00000 0.00000 0.00001 0.00001 4.51329 R21 2.68950 0.00000 0.00000 -0.00001 -0.00001 2.68949 R22 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R23 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R24 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R25 2.08577 0.00000 0.00000 0.00000 0.00000 2.08577 A1 1.89825 0.00000 0.00000 -0.00002 -0.00002 1.89823 A2 2.20369 0.00000 0.00000 0.00000 0.00000 2.20369 A3 2.16739 0.00000 0.00000 0.00002 0.00002 2.16741 A4 1.86970 0.00000 0.00000 0.00005 0.00005 1.86975 A5 1.76510 0.00000 0.00000 -0.00004 -0.00004 1.76506 A6 1.85352 0.00000 0.00000 -0.00002 -0.00002 1.85350 A7 2.33116 0.00000 0.00000 0.00005 0.00005 2.33121 A8 2.10822 0.00000 0.00000 0.00003 0.00003 2.10825 A9 1.64181 0.00000 0.00000 -0.00004 -0.00004 1.64176 A10 2.08779 0.00000 0.00000 0.00003 0.00003 2.08781 A11 1.40138 0.00000 0.00000 -0.00005 -0.00005 1.40133 A12 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A13 2.18982 0.00000 0.00000 -0.00003 -0.00003 2.18978 A14 2.19919 0.00000 0.00000 0.00004 0.00004 2.19923 A15 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A16 2.17335 0.00000 0.00000 -0.00001 -0.00001 2.17334 A17 2.18859 0.00000 0.00000 0.00000 0.00000 2.18859 A18 1.89822 0.00000 0.00000 0.00001 0.00001 1.89823 A19 2.20367 0.00000 0.00000 0.00001 0.00001 2.20369 A20 2.16740 0.00000 0.00000 0.00000 0.00000 2.16741 A21 1.76847 0.00000 0.00000 0.00003 0.00003 1.76850 A22 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 A23 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A24 1.89560 0.00000 0.00000 -0.00002 -0.00002 1.89559 A25 2.00673 0.00000 0.00000 0.00000 0.00000 2.00673 A26 1.86805 0.00000 0.00000 -0.00001 -0.00001 1.86805 A27 1.86972 0.00000 0.00000 0.00002 0.00002 1.86975 A28 1.76500 0.00000 0.00000 0.00008 0.00008 1.76507 A29 1.85349 0.00000 0.00000 0.00001 0.00001 1.85350 A30 2.10826 0.00000 0.00000 -0.00001 -0.00001 2.10825 A31 2.33118 0.00000 0.00000 0.00003 0.00003 2.33121 A32 2.08782 0.00000 0.00000 -0.00001 -0.00001 2.08781 A33 1.64172 0.00000 0.00000 0.00006 0.00006 1.64178 A34 1.40139 0.00000 0.00000 -0.00007 -0.00007 1.40132 A35 1.89411 0.00000 0.00000 0.00001 0.00001 1.89412 A36 2.19923 0.00000 0.00000 0.00000 0.00000 2.19923 A37 2.18979 0.00000 0.00000 -0.00001 -0.00001 2.18978 A38 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A39 2.18860 0.00000 0.00000 0.00000 0.00000 2.18859 A40 2.17334 0.00000 0.00000 0.00000 0.00000 2.17335 A41 1.76850 0.00000 0.00000 0.00000 0.00000 1.76850 A42 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A43 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A44 2.00671 0.00000 0.00000 0.00003 0.00003 2.00673 A45 1.89564 0.00000 0.00000 -0.00005 -0.00005 1.89558 A46 1.86804 0.00000 0.00000 0.00000 0.00000 1.86805 D1 -0.18502 0.00000 0.00000 -0.00002 -0.00002 -0.18504 D2 3.02056 0.00000 0.00000 -0.00003 -0.00003 3.02052 D3 3.12967 0.00000 0.00000 0.00002 0.00002 3.12969 D4 0.05206 0.00000 0.00000 0.00001 0.00001 0.05207 D5 0.35109 0.00000 0.00000 0.00007 0.00007 0.35117 D6 2.52867 0.00000 0.00000 0.00011 0.00011 2.52878 D7 -1.64882 0.00000 0.00000 0.00013 0.00013 -1.64869 D8 -2.95917 0.00000 0.00000 0.00003 0.00003 -2.95914 D9 -0.78159 0.00000 0.00000 0.00007 0.00007 -0.78153 D10 1.32410 0.00000 0.00000 0.00009 0.00009 1.32419 D11 1.07257 0.00000 0.00000 0.00000 0.00000 1.07257 D12 -0.86445 0.00000 0.00000 -0.00004 -0.00004 -0.86449 D13 -0.86451 0.00000 0.00000 0.00003 0.00003 -0.86448 D14 -2.80153 0.00000 0.00000 -0.00002 -0.00002 -2.80155 D15 -1.57031 0.00000 0.00000 0.00012 0.00012 -1.57018 D16 1.56066 0.00000 0.00000 -0.00011 -0.00011 1.56055 D17 0.30509 0.00000 0.00000 0.00008 0.00008 0.30517 D18 -2.84713 0.00000 0.00000 -0.00015 -0.00015 -2.84728 D19 -1.65364 0.00000 0.00000 0.00014 0.00014 -1.65350 D20 1.47733 0.00000 0.00000 -0.00010 -0.00010 1.47723 D21 2.75831 0.00000 0.00000 0.00014 0.00014 2.75845 D22 -0.39390 0.00000 0.00000 -0.00010 -0.00010 -0.39400 D23 1.55875 0.00000 0.00000 -0.00007 -0.00007 1.55868 D24 -0.62152 0.00000 0.00000 -0.00010 -0.00010 -0.62162 D25 -2.71338 0.00000 0.00000 -0.00008 -0.00008 -2.71346 D26 -0.39072 0.00000 0.00000 -0.00009 -0.00009 -0.39082 D27 -2.57100 0.00000 0.00000 -0.00012 -0.00012 -2.57112 D28 1.62033 0.00000 0.00000 -0.00011 -0.00011 1.62022 D29 2.01337 0.00000 0.00000 -0.00007 -0.00007 2.01330 D30 -0.16691 0.00000 0.00000 -0.00010 -0.00010 -0.16700 D31 -2.25876 0.00000 0.00000 -0.00008 -0.00008 -2.25884 D32 -2.85364 0.00000 0.00000 -0.00015 -0.00015 -2.85379 D33 1.24927 0.00000 0.00000 -0.00018 -0.00018 1.24909 D34 -0.84258 0.00000 0.00000 -0.00016 -0.00016 -0.84275 D35 -0.08063 0.00000 0.00000 -0.00003 -0.00003 -0.08065 D36 2.99761 0.00000 0.00000 0.00004 0.00004 2.99765 D37 3.07174 0.00000 0.00000 -0.00004 -0.00004 3.07170 D38 -0.13321 0.00000 0.00000 0.00002 0.00002 -0.13319 D39 -1.57006 0.00000 0.00000 -0.00015 -0.00015 -1.57021 D40 0.30522 0.00000 0.00000 -0.00006 -0.00006 0.30516 D41 2.75851 0.00000 0.00000 -0.00007 -0.00007 2.75843 D42 -1.65336 0.00000 0.00000 -0.00018 -0.00018 -1.65354 D43 1.56068 0.00000 0.00000 -0.00014 -0.00014 1.56055 D44 -2.84723 0.00000 0.00000 -0.00004 -0.00004 -2.84727 D45 -0.39393 0.00000 0.00000 -0.00006 -0.00006 -0.39399 D46 1.47738 0.00000 0.00000 -0.00016 -0.00016 1.47722 D47 -0.18513 0.00000 0.00000 0.00010 0.00010 -0.18503 D48 3.12972 0.00000 0.00000 -0.00004 -0.00004 3.12968 D49 3.02049 0.00000 0.00000 0.00003 0.00003 3.02053 D50 0.05216 0.00000 0.00000 -0.00010 -0.00010 0.05206 D51 0.35127 0.00000 0.00000 -0.00012 -0.00012 0.35115 D52 -1.64859 0.00000 0.00000 -0.00011 -0.00011 -1.64871 D53 2.52887 0.00000 0.00000 -0.00010 -0.00010 2.52877 D54 -2.95916 0.00000 0.00000 0.00001 0.00001 -2.95914 D55 1.32416 0.00000 0.00000 0.00002 0.00002 1.32418 D56 -0.78156 0.00000 0.00000 0.00004 0.00004 -0.78153 D57 1.55855 0.00000 0.00000 0.00016 0.00016 1.55871 D58 -0.39091 0.00000 0.00000 0.00010 0.00010 -0.39080 D59 -2.85389 0.00000 0.00000 0.00012 0.00012 -2.85377 D60 2.01316 0.00000 0.00000 0.00017 0.00017 2.01332 D61 -2.71359 0.00000 0.00000 0.00016 0.00016 -2.71343 D62 1.62014 0.00000 0.00000 0.00010 0.00010 1.62024 D63 -0.84284 0.00000 0.00000 0.00012 0.00012 -0.84272 D64 -2.25898 0.00000 0.00000 0.00017 0.00017 -2.25882 D65 -0.62174 0.00000 0.00000 0.00014 0.00014 -0.62159 D66 -2.57119 0.00000 0.00000 0.00008 0.00008 -2.57110 D67 1.24901 0.00000 0.00000 0.00010 0.00010 1.24912 D68 -0.16712 0.00000 0.00000 0.00015 0.00015 -0.16698 D69 -0.08062 0.00000 0.00000 -0.00004 -0.00004 -0.08066 D70 2.99767 0.00000 0.00000 -0.00003 -0.00003 2.99764 D71 3.07153 0.00000 0.00000 0.00019 0.00019 3.07172 D72 -0.13337 0.00000 0.00000 0.00020 0.00020 -0.13317 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-3.622581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.3693 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5052 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,7) 1.9623 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4179 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5259 -DE/DX = 0.0 ! ! R7 R(2,16) 2.3883 -DE/DX = 0.0 ! ! R8 R(2,17) 1.0883 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4232 -DE/DX = 0.0 ! ! R10 R(3,7) 1.4179 -DE/DX = 0.0 ! ! R11 R(3,8) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3693 -DE/DX = 0.0 ! ! R13 R(4,21) 1.0858 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5052 -DE/DX = 0.0 ! ! R15 R(5,22) 1.0843 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5259 -DE/DX = 0.0 ! ! R17 R(6,19) 1.1037 -DE/DX = 0.0 ! ! R18 R(6,20) 1.0943 -DE/DX = 0.0 ! ! R19 R(7,16) 1.0883 -DE/DX = 0.0 ! ! R20 R(7,17) 2.3883 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4232 -DE/DX = 0.0 ! ! R22 R(9,11) 1.0828 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0858 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R25 R(13,15) 1.1037 -DE/DX = 0.0 ! ! A1 A(10,1,13) 108.7618 -DE/DX = 0.0 ! ! A2 A(10,1,18) 126.2619 -DE/DX = 0.0 ! ! A3 A(13,1,18) 124.1823 -DE/DX = 0.0 ! ! A4 A(7,2,9) 107.126 -DE/DX = 0.0 ! ! A5 A(7,2,13) 101.1327 -DE/DX = 0.0 ! ! A6 A(9,2,13) 106.1987 -DE/DX = 0.0 ! ! A7 A(9,2,16) 133.5655 -DE/DX = 0.0 ! ! A8 A(9,2,17) 120.792 -DE/DX = 0.0 ! ! A9 A(13,2,16) 94.0686 -DE/DX = 0.0 ! ! A10 A(13,2,17) 119.6214 -DE/DX = 0.0 ! ! A11 A(16,2,17) 80.2932 -DE/DX = 0.0 ! ! A12 A(4,3,7) 108.525 -DE/DX = 0.0 ! ! A13 A(4,3,8) 125.4673 -DE/DX = 0.0 ! ! A14 A(7,3,8) 126.0045 -DE/DX = 0.0 ! ! A15 A(3,4,5) 109.9695 -DE/DX = 0.0 ! ! A16 A(3,4,21) 124.524 -DE/DX = 0.0 ! ! A17 A(5,4,21) 125.3972 -DE/DX = 0.0 ! ! A18 A(4,5,6) 108.7603 -DE/DX = 0.0 ! ! A19 A(4,5,22) 126.2612 -DE/DX = 0.0 ! ! A20 A(6,5,22) 124.183 -DE/DX = 0.0 ! ! A21 A(5,6,7) 101.3261 -DE/DX = 0.0 ! ! A22 A(5,6,19) 109.4718 -DE/DX = 0.0 ! ! A23 A(5,6,20) 115.2061 -DE/DX = 0.0 ! ! A24 A(7,6,19) 108.61 -DE/DX = 0.0 ! ! A25 A(7,6,20) 114.9771 -DE/DX = 0.0 ! ! A26 A(19,6,20) 107.0315 -DE/DX = 0.0 ! ! A27 A(2,7,3) 107.1272 -DE/DX = 0.0 ! ! A28 A(2,7,6) 101.1268 -DE/DX = 0.0 ! ! A29 A(3,7,6) 106.1972 -DE/DX = 0.0 ! ! A30 A(3,7,16) 120.7944 -DE/DX = 0.0 ! ! A31 A(3,7,17) 133.5669 -DE/DX = 0.0 ! ! A32 A(6,7,16) 119.6232 -DE/DX = 0.0 ! ! A33 A(6,7,17) 94.0634 -DE/DX = 0.0 ! ! A34 A(16,7,17) 80.2938 -DE/DX = 0.0 ! ! A35 A(2,9,10) 108.5245 -DE/DX = 0.0 ! ! A36 A(2,9,11) 126.0067 -DE/DX = 0.0 ! ! A37 A(10,9,11) 125.4657 -DE/DX = 0.0 ! ! A38 A(1,10,9) 109.9703 -DE/DX = 0.0 ! ! A39 A(1,10,12) 125.3973 -DE/DX = 0.0 ! ! A40 A(9,10,12) 124.5233 -DE/DX = 0.0 ! ! A41 A(1,13,2) 101.3277 -DE/DX = 0.0 ! ! A42 A(1,13,14) 115.2053 -DE/DX = 0.0 ! ! A43 A(1,13,15) 109.4708 -DE/DX = 0.0 ! ! A44 A(2,13,14) 114.9759 -DE/DX = 0.0 ! ! A45 A(2,13,15) 108.6121 -DE/DX = 0.0 ! ! A46 A(14,13,15) 107.031 -DE/DX = 0.0 ! ! D1 D(13,1,10,9) -10.6008 -DE/DX = 0.0 ! ! D2 D(13,1,10,12) 173.0652 -DE/DX = 0.0 ! ! D3 D(18,1,10,9) 179.3169 -DE/DX = 0.0 ! ! D4 D(18,1,10,12) 2.9829 -DE/DX = 0.0 ! ! D5 D(10,1,13,2) 20.1162 -DE/DX = 0.0 ! ! D6 D(10,1,13,14) 144.8824 -DE/DX = 0.0 ! ! D7 D(10,1,13,15) -94.4703 -DE/DX = 0.0 ! ! D8 D(18,1,13,2) -169.5481 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -44.7819 -DE/DX = 0.0 ! ! D10 D(18,1,13,15) 75.8654 -DE/DX = 0.0 ! ! D11 D(9,2,7,3) 61.4536 -DE/DX = 0.0 ! ! D12 D(9,2,7,6) -49.5293 -DE/DX = 0.0 ! ! D13 D(13,2,7,3) -49.5329 -DE/DX = 0.0 ! ! D14 D(13,2,7,6) -160.5158 -DE/DX = 0.0 ! ! D15 D(7,2,9,10) -89.9719 -DE/DX = 0.0 ! ! D16 D(7,2,9,11) 89.4195 -DE/DX = 0.0 ! ! D17 D(13,2,9,10) 17.4802 -DE/DX = 0.0 ! ! D18 D(13,2,9,11) -163.1285 -DE/DX = 0.0 ! ! D19 D(16,2,9,10) -94.7467 -DE/DX = 0.0 ! ! D20 D(16,2,9,11) 84.6446 -DE/DX = 0.0 ! ! D21 D(17,2,9,10) 158.0396 -DE/DX = 0.0 ! ! D22 D(17,2,9,11) -22.569 -DE/DX = 0.0 ! ! D23 D(7,2,13,1) 89.31 -DE/DX = 0.0 ! ! D24 D(7,2,13,14) -35.6105 -DE/DX = 0.0 ! ! D25 D(7,2,13,15) -155.4652 -DE/DX = 0.0 ! ! D26 D(9,2,13,1) -22.3868 -DE/DX = 0.0 ! ! D27 D(9,2,13,14) -147.3073 -DE/DX = 0.0 ! ! D28 D(9,2,13,15) 92.838 -DE/DX = 0.0 ! ! D29 D(16,2,13,1) 115.3575 -DE/DX = 0.0 ! ! D30 D(16,2,13,14) -9.563 -DE/DX = 0.0 ! ! D31 D(16,2,13,15) -129.4177 -DE/DX = 0.0 ! ! D32 D(17,2,13,1) -163.5014 -DE/DX = 0.0 ! ! D33 D(17,2,13,14) 71.5781 -DE/DX = 0.0 ! ! D34 D(17,2,13,15) -48.2765 -DE/DX = 0.0 ! ! D35 D(7,3,4,5) -4.6196 -DE/DX = 0.0 ! ! D36 D(7,3,4,21) 171.7504 -DE/DX = 0.0 ! ! D37 D(8,3,4,5) 175.9978 -DE/DX = 0.0 ! ! D38 D(8,3,4,21) -7.6322 -DE/DX = 0.0 ! ! D39 D(4,3,7,2) -89.9578 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) 17.4876 -DE/DX = 0.0 ! ! D41 D(4,3,7,16) 158.0508 -DE/DX = 0.0 ! ! D42 D(4,3,7,17) -94.7306 -DE/DX = 0.0 ! ! D43 D(8,3,7,2) 89.4206 -DE/DX = 0.0 ! ! D44 D(8,3,7,6) -163.134 -DE/DX = 0.0 ! ! D45 D(8,3,7,16) -22.5708 -DE/DX = 0.0 ! ! D46 D(8,3,7,17) 84.6478 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) -10.6073 -DE/DX = 0.0 ! ! D48 D(3,4,5,22) 179.3199 -DE/DX = 0.0 ! ! D49 D(21,4,5,6) 173.0616 -DE/DX = 0.0 ! ! D50 D(21,4,5,22) 2.9888 -DE/DX = 0.0 ! ! D51 D(4,5,6,7) 20.1265 -DE/DX = 0.0 ! ! D52 D(4,5,6,19) -94.4574 -DE/DX = 0.0 ! ! D53 D(4,5,6,20) 144.8934 -DE/DX = 0.0 ! ! D54 D(22,5,6,7) -169.5473 -DE/DX = 0.0 ! ! D55 D(22,5,6,19) 75.8689 -DE/DX = 0.0 ! ! D56 D(22,5,6,20) -44.7804 -DE/DX = 0.0 ! ! D57 D(5,6,7,2) 89.2981 -DE/DX = 0.0 ! ! D58 D(5,6,7,3) -22.3973 -DE/DX = 0.0 ! ! D59 D(5,6,7,16) -163.5158 -DE/DX = 0.0 ! ! D60 D(5,6,7,17) 115.3454 -DE/DX = 0.0 ! ! D61 D(19,6,7,2) -155.4774 -DE/DX = 0.0 ! ! D62 D(19,6,7,3) 92.8272 -DE/DX = 0.0 ! ! D63 D(19,6,7,16) -48.2914 -DE/DX = 0.0 ! ! D64 D(19,6,7,17) -129.4302 -DE/DX = 0.0 ! ! D65 D(20,6,7,2) -35.6228 -DE/DX = 0.0 ! ! D66 D(20,6,7,3) -147.3182 -DE/DX = 0.0 ! ! D67 D(20,6,7,16) 71.5633 -DE/DX = 0.0 ! ! D68 D(20,6,7,17) -9.5755 -DE/DX = 0.0 ! ! D69 D(2,9,10,1) -4.619 -DE/DX = 0.0 ! ! D70 D(2,9,10,12) 171.754 -DE/DX = 0.0 ! ! D71 D(11,9,10,1) 175.9856 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 23:03:21 2014.