Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Dec-2017 ****************************************** %chk=H:\Cyclopentadiene trial fixed coords opt+freq PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- Cyclopentadiene fixed coords opt+freq PM6 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27521 -0.00003 -1.24912 H -1.63092 0.00001 -2.2947 H -0.16606 -0.00008 -1.28621 C -1.80841 1.18134 -0.46663 H -1.6068 2.19084 -0.76709 C -2.52286 0.73748 0.59374 H -3.03193 1.31738 1.34091 C -1.80854 -1.18136 -0.46667 H -1.60706 -2.19088 -0.76717 C -2.52295 -0.73744 0.59371 H -3.0321 -1.31729 1.34086 C 1.27525 -0.00008 1.24914 H 0.16612 -0.00019 1.28627 H 1.63101 -0.00007 2.29471 C 1.80859 -1.18137 0.46663 H 1.60715 -2.19091 0.76711 C 2.52293 -0.73739 -0.59377 H 3.03206 -1.31719 -1.34096 C 1.80838 1.18133 0.46668 H 1.60676 2.19082 0.7672 C 2.5228 0.73753 -0.59373 H 3.03183 1.31746 -1.34089 Add virtual bond connecting atoms H13 and H3 Dist= 4.90D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1044 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1098 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.514 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.514 calculate D2E/DX2 analytically ! ! R5 R(3,13) 2.5938 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0724 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3534 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4749 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0724 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.3535 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0741 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1098 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1044 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.514 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.514 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0724 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3535 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0741 calculate D2E/DX2 analytically ! ! R20 R(17,21) 1.4749 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0724 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3534 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.0741 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.8731 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.0763 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 112.0761 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.6722 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 111.6728 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 102.5722 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 95.4423 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.5685 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 109.5682 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 128.8631 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 128.1788 calculate D2E/DX2 analytically ! ! A12 A(4,6,10) 109.1453 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 122.6752 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 121.5684 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 109.5678 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 128.8636 calculate D2E/DX2 analytically ! ! A17 A(6,10,8) 109.1455 calculate D2E/DX2 analytically ! ! A18 A(6,10,11) 122.6745 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 128.1791 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 106.8737 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.6715 calculate D2E/DX2 analytically ! ! A22 A(13,12,19) 111.6727 calculate D2E/DX2 analytically ! ! A23 A(14,12,15) 112.0761 calculate D2E/DX2 analytically ! ! A24 A(14,12,19) 112.076 calculate D2E/DX2 analytically ! ! A25 A(15,12,19) 102.5727 calculate D2E/DX2 analytically ! ! A26 A(3,13,12) 95.4404 calculate D2E/DX2 analytically ! ! A27 A(12,15,16) 121.5683 calculate D2E/DX2 analytically ! ! A28 A(12,15,17) 109.5675 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 128.864 calculate D2E/DX2 analytically ! ! A30 A(15,17,18) 128.1794 calculate D2E/DX2 analytically ! ! A31 A(15,17,21) 109.1454 calculate D2E/DX2 analytically ! ! A32 A(18,17,21) 122.6745 calculate D2E/DX2 analytically ! ! A33 A(12,19,20) 121.5683 calculate D2E/DX2 analytically ! ! A34 A(12,19,21) 109.5677 calculate D2E/DX2 analytically ! ! A35 A(20,19,21) 128.8638 calculate D2E/DX2 analytically ! ! A36 A(17,21,19) 109.1458 calculate D2E/DX2 analytically ! ! A37 A(17,21,22) 122.6744 calculate D2E/DX2 analytically ! ! A38 A(19,21,22) 128.1791 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -179.9988 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) 57.1026 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,13) -57.1001 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -59.4355 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 120.7026 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 60.4462 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -119.4157 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,5) -179.8323 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,6) 0.3058 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 59.4351 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -120.7025 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,9) -60.4469 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,10) 119.4155 calculate D2E/DX2 analytically ! ! D14 D(4,1,8,9) 179.832 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,10) -0.3056 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,12) -179.9913 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,7) -179.8816 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,10) -0.2026 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.2695 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) 179.9485 calculate D2E/DX2 analytically ! ! D21 D(4,6,10,8) 0.0003 calculate D2E/DX2 analytically ! ! D22 D(4,6,10,11) -179.6994 calculate D2E/DX2 analytically ! ! D23 D(7,6,10,8) 179.7005 calculate D2E/DX2 analytically ! ! D24 D(7,6,10,11) 0.0008 calculate D2E/DX2 analytically ! ! D25 D(1,8,10,6) 0.2022 calculate D2E/DX2 analytically ! ! D26 D(1,8,10,11) 179.8806 calculate D2E/DX2 analytically ! ! D27 D(9,8,10,6) -179.9484 calculate D2E/DX2 analytically ! ! D28 D(9,8,10,11) -0.27 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,3) 179.9982 calculate D2E/DX2 analytically ! ! D30 D(15,12,13,3) -57.1035 calculate D2E/DX2 analytically ! ! D31 D(19,12,13,3) 57.0992 calculate D2E/DX2 analytically ! ! D32 D(13,12,15,16) -60.447 calculate D2E/DX2 analytically ! ! D33 D(13,12,15,17) 119.4154 calculate D2E/DX2 analytically ! ! D34 D(14,12,15,16) 59.4349 calculate D2E/DX2 analytically ! ! D35 D(14,12,15,17) -120.7028 calculate D2E/DX2 analytically ! ! D36 D(19,12,15,16) 179.8318 calculate D2E/DX2 analytically ! ! D37 D(19,12,15,17) -0.3059 calculate D2E/DX2 analytically ! ! D38 D(13,12,19,20) 60.4477 calculate D2E/DX2 analytically ! ! D39 D(13,12,19,21) -119.4147 calculate D2E/DX2 analytically ! ! D40 D(14,12,19,20) -59.4349 calculate D2E/DX2 analytically ! ! D41 D(14,12,19,21) 120.7027 calculate D2E/DX2 analytically ! ! D42 D(15,12,19,20) -179.8319 calculate D2E/DX2 analytically ! ! D43 D(15,12,19,21) 0.3057 calculate D2E/DX2 analytically ! ! D44 D(12,15,17,18) 179.8809 calculate D2E/DX2 analytically ! ! D45 D(12,15,17,21) 0.2026 calculate D2E/DX2 analytically ! ! D46 D(16,15,17,18) -0.2698 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,21) -179.948 calculate D2E/DX2 analytically ! ! D48 D(15,17,21,19) -0.0002 calculate D2E/DX2 analytically ! ! D49 D(15,17,21,22) 179.6995 calculate D2E/DX2 analytically ! ! D50 D(18,17,21,19) -179.6998 calculate D2E/DX2 analytically ! ! D51 D(18,17,21,22) 0.0 calculate D2E/DX2 analytically ! ! D52 D(12,19,21,17) -0.2023 calculate D2E/DX2 analytically ! ! D53 D(12,19,21,22) -179.8807 calculate D2E/DX2 analytically ! ! D54 D(20,19,21,17) 179.9483 calculate D2E/DX2 analytically ! ! D55 D(20,19,21,22) 0.2698 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 126 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275208 -0.000026 -1.249117 2 1 0 -1.630921 0.000009 -2.294700 3 1 0 -0.166064 -0.000082 -1.286211 4 6 0 -1.808408 1.181339 -0.466626 5 1 0 -1.606803 2.190845 -0.767090 6 6 0 -2.522860 0.737481 0.593739 7 1 0 -3.031926 1.317378 1.340905 8 6 0 -1.808543 -1.181355 -0.466665 9 1 0 -1.607056 -2.190876 -0.767167 10 6 0 -2.522949 -0.737438 0.593714 11 1 0 -3.032097 -1.317288 1.340859 12 6 0 1.275253 -0.000083 1.249143 13 1 0 0.166116 -0.000195 1.286274 14 1 0 1.631011 -0.000073 2.294710 15 6 0 1.808590 -1.181370 0.466628 16 1 0 1.607146 -2.190906 0.767107 17 6 0 2.522933 -0.737390 -0.593770 18 1 0 3.032064 -1.317193 -1.340963 19 6 0 1.808381 1.181332 0.466679 20 1 0 1.606760 2.190819 0.767200 21 6 0 2.522801 0.737529 -0.593731 22 1 0 3.031831 1.317460 -1.340894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104435 0.000000 3 H 1.109763 1.778441 0.000000 4 C 1.514007 2.183780 2.182835 0.000000 5 H 2.267646 2.670943 2.673083 1.072392 0.000000 6 C 2.344498 3.111671 3.103659 1.353450 2.191640 7 H 3.395560 4.112894 4.104949 2.186932 2.690272 8 C 1.514006 2.183777 2.182842 2.362694 3.391561 9 H 2.267647 2.670937 2.673096 3.391563 4.381721 10 C 2.344496 3.111668 3.103662 2.305775 3.356479 11 H 3.395558 4.112888 4.104957 3.317763 4.333810 12 C 3.570176 4.583085 2.916405 3.721369 4.143864 13 H 2.916439 4.006584 2.593843 2.892650 3.487148 14 H 4.583101 5.630531 4.006554 4.566214 4.965701 15 C 3.721446 4.566270 2.892602 4.419958 4.955684 16 H 4.144041 4.965868 3.487134 4.955819 5.646501 17 C 3.924163 4.548782 2.872943 4.739008 5.065503 18 H 4.505103 4.938427 3.459162 5.517001 5.844206 19 C 3.721301 4.566129 2.892542 3.735267 3.768924 20 H 4.143799 4.965627 3.487040 3.768919 3.561044 21 C 3.924078 4.548696 2.872908 4.355743 4.381303 22 H 4.504972 4.938286 3.459110 4.920446 4.754890 6 7 8 9 10 6 C 0.000000 7 H 1.074098 0.000000 8 C 2.305783 3.317777 0.000000 9 H 3.356492 4.333829 1.072395 0.000000 10 C 1.474919 2.244910 1.353456 2.191653 0.000000 11 H 2.244902 2.634666 2.186939 2.690292 1.074096 12 C 3.924184 4.505099 3.721452 4.144007 3.924235 13 H 2.873040 3.459256 2.892613 3.487097 2.873018 14 H 4.548839 4.938461 4.566306 4.965863 4.548898 15 C 4.739156 5.517127 3.735597 3.769349 4.356082 16 H 5.065813 5.844509 3.769393 3.561614 4.381817 17 C 5.389383 6.230690 4.356024 4.381723 5.183729 18 H 6.230725 7.134799 4.920806 4.755418 5.910775 19 C 4.355778 4.920503 4.419905 4.955742 4.739012 20 H 4.381329 4.754938 4.955631 5.646428 5.065499 21 C 5.183511 5.910502 4.739072 5.065705 5.389355 22 H 5.910480 6.630324 5.517026 5.844387 6.230642 11 12 13 14 15 11 H 0.000000 12 C 4.505187 0.000000 13 H 3.459231 1.109759 0.000000 14 H 4.938569 1.104434 1.778444 0.000000 15 C 4.920874 1.514007 2.182823 2.183777 0.000000 16 H 4.755521 2.267646 2.673073 2.670934 1.072394 17 C 5.910789 2.344495 3.103645 3.111669 1.353458 18 H 6.630703 3.395558 4.104938 4.112892 2.186944 19 C 5.517021 1.514007 2.182837 2.183776 2.362702 20 H 5.844219 2.267645 2.673094 2.670933 3.391569 21 C 6.230715 2.344490 3.103647 3.111662 2.305783 22 H 7.134768 3.395553 4.104942 4.112883 3.317772 16 17 18 19 20 16 H 0.000000 17 C 2.191657 0.000000 18 H 2.690302 1.074097 0.000000 19 C 3.391569 2.305782 3.317770 0.000000 20 H 4.381725 3.356490 4.333819 1.072394 0.000000 21 C 3.356491 1.474919 2.244902 1.353450 2.191647 22 H 4.333824 2.244901 2.634653 2.186934 2.690287 21 22 21 C 0.000000 22 H 1.074097 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 -1.275208 -0.000026 -1.249117 2 1 0 -1.630921 0.000009 -2.294700 3 1 0 -0.166064 -0.000082 -1.286211 4 6 0 -1.808408 1.181339 -0.466626 5 1 0 -1.606803 2.190845 -0.767090 6 6 0 -2.522860 0.737481 0.593739 7 1 0 -3.031926 1.317378 1.340905 8 6 0 -1.808543 -1.181355 -0.466665 9 1 0 -1.607056 -2.190876 -0.767167 10 6 0 -2.522949 -0.737438 0.593714 11 1 0 -3.032097 -1.317288 1.340859 12 6 0 1.275253 -0.000083 1.249143 13 1 0 0.166116 -0.000195 1.286274 14 1 0 1.631011 -0.000073 2.294710 15 6 0 1.808590 -1.181370 0.466628 16 1 0 1.607146 -2.190906 0.767107 17 6 0 2.522933 -0.737390 -0.593770 18 1 0 3.032064 -1.317193 -1.340963 19 6 0 1.808381 1.181332 0.466679 20 1 0 1.606760 2.190819 0.767200 21 6 0 2.522801 0.737529 -0.593731 22 1 0 3.031831 1.317460 -1.340894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4319931 0.7861989 0.7499482 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9458829743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907894. 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(RPM6) = 0.100384388760 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 52 NBasis= 52 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 52 NOA= 26 NOB= 26 NVA= 26 NVB= 26 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=888451. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=9.81D-03 Max=4.59D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=1.15D-03 Max=1.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=1.83D-04 Max=1.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=3.13D-05 Max=2.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=5.83D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=1.10D-06 Max=7.08D-06 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.81D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 36 RMS=3.73D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 0 RMS=6.55D-09 Max=4.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10773 -1.09508 -0.90007 -0.89761 -0.89665 Alpha occ. eigenvalues -- -0.89655 -0.70791 -0.70601 -0.68324 -0.68169 Alpha occ. eigenvalues -- -0.63125 -0.63101 -0.56008 -0.52554 -0.49635 Alpha occ. eigenvalues -- -0.49554 -0.47789 -0.47751 -0.45768 -0.45703 Alpha occ. eigenvalues -- -0.45406 -0.45342 -0.40589 -0.39343 -0.33930 Alpha occ. eigenvalues -- -0.33621 Alpha virt. eigenvalues -- 0.01948 0.02083 0.07120 0.07223 0.13984 Alpha virt. eigenvalues -- 0.13988 0.15928 0.15953 0.17203 0.17207 Alpha virt. eigenvalues -- 0.20852 0.20935 0.21327 0.21333 0.21652 Alpha virt. eigenvalues -- 0.21659 0.22296 0.22594 0.22692 0.22805 Alpha virt. eigenvalues -- 0.23363 0.23412 0.23755 0.23863 0.23907 Alpha virt. eigenvalues -- 0.23910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296317 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.836607 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.820081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135776 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857618 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176999 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853106 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.135780 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857617 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.176994 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853107 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.296316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.820083 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836607 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.135780 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857616 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176995 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853106 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.135775 0.000000 0.000000 0.000000 20 H 0.000000 0.857616 0.000000 0.000000 21 C 0.000000 0.000000 4.176999 0.000000 22 H 0.000000 0.000000 0.000000 0.853106 Mulliken charges: 1 1 C -0.296317 2 H 0.163393 3 H 0.179919 4 C -0.135776 5 H 0.142382 6 C -0.176999 7 H 0.146894 8 C -0.135780 9 H 0.142383 10 C -0.176994 11 H 0.146893 12 C -0.296316 13 H 0.179917 14 H 0.163393 15 C -0.135780 16 H 0.142384 17 C -0.176995 18 H 0.146894 19 C -0.135775 20 H 0.142384 21 C -0.176999 22 H 0.146894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046995 4 C 0.006606 6 C -0.030104 8 C 0.006603 10 C -0.030101 12 C 0.046994 15 C 0.006604 17 C -0.030101 19 C 0.006608 21 C -0.030105 APT charges: 1 1 C -0.296317 2 H 0.163393 3 H 0.179919 4 C -0.135776 5 H 0.142382 6 C -0.176999 7 H 0.146894 8 C -0.135780 9 H 0.142383 10 C -0.176994 11 H 0.146893 12 C -0.296316 13 H 0.179917 14 H 0.163393 15 C -0.135780 16 H 0.142384 17 C -0.176995 18 H 0.146894 19 C -0.135775 20 H 0.142384 21 C -0.176999 22 H 0.146894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046995 4 C 0.006606 6 C -0.030104 8 C 0.006603 10 C -0.030101 12 C 0.046994 15 C 0.006604 17 C -0.030101 19 C 0.006608 21 C -0.030105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 N-N= 2.739458829743D+02 E-N=-4.823517962877D+02 KE=-3.300971140881D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.651 0.000 57.792 -33.533 -0.001 67.509 Calling FoFJK, ICntrl= 100147 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 -0.000000193 0.000000248 0.000001492 2 1 -0.000000297 0.000000133 0.000000214 3 1 -0.000000818 -0.000000376 0.000000274 4 6 -0.000000811 0.000000999 0.000001192 5 1 0.000000480 0.000000366 -0.000001069 6 6 0.000001869 -0.000001990 -0.000001991 7 1 -0.000000283 -0.000001274 -0.000000263 8 6 -0.000004343 0.000001447 0.000006397 9 1 -0.000000292 0.000001290 0.000000254 10 6 0.000004642 -0.000000722 -0.000006600 11 1 0.000000025 -0.000000153 0.000000099 12 6 0.000000508 -0.000001340 -0.000001314 13 1 -0.000001569 0.000001170 0.000000527 14 1 0.000000110 0.000000048 0.000000507 15 6 0.000007024 0.000003662 -0.000009154 16 1 0.000000320 0.000000854 -0.000000503 17 6 -0.000006230 -0.000001405 0.000009749 18 1 -0.000000358 -0.000000061 0.000000393 19 6 0.000001265 -0.000001044 -0.000001275 20 1 -0.000000094 -0.000000263 0.000000103 21 6 -0.000001030 -0.000001547 0.000001110 22 1 0.000000075 -0.000000042 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009749 RMS 0.000002616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011579 RMS 0.000001539 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00106 0.00141 0.00149 0.00259 0.00559 Eigenvalues --- 0.00586 0.01025 0.01030 0.01412 0.01430 Eigenvalues --- 0.01559 0.01601 0.02333 0.02609 0.02863 Eigenvalues --- 0.03237 0.03533 0.03533 0.03984 0.04372 Eigenvalues --- 0.04946 0.04976 0.04991 0.05358 0.07014 Eigenvalues --- 0.07065 0.08844 0.08849 0.09038 0.09044 Eigenvalues --- 0.09345 0.09347 0.09537 0.09538 0.16987 Eigenvalues --- 0.16997 0.17446 0.17453 0.24371 0.24515 Eigenvalues --- 0.25419 0.25904 0.26179 0.26200 0.26981 Eigenvalues --- 0.27009 0.28208 0.28367 0.28586 0.28591 Eigenvalues --- 0.32694 0.32698 0.34214 0.34320 0.37954 Eigenvalues --- 0.37968 0.58639 0.58639 0.70718 0.70726 RFO step: Lambda= 0.00000000D+00 EMin= 1.06144687D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009797 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 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 R2 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 R3 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R4 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R5 4.90165 0.00000 0.00000 -0.00001 -0.00001 4.90164 R6 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R7 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R8 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 R9 2.78719 0.00000 0.00000 0.00000 0.00000 2.78719 R10 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R11 2.55766 -0.00001 0.00000 -0.00001 -0.00001 2.55765 R12 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 R13 2.09714 0.00000 0.00000 0.00000 0.00000 2.09715 R14 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 R15 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R16 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R17 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R18 2.55767 -0.00001 0.00000 -0.00002 -0.00002 2.55765 R19 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 R20 2.78719 0.00000 0.00000 0.00000 0.00000 2.78719 R21 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R22 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R23 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 A1 1.86529 0.00000 0.00000 0.00001 0.00001 1.86529 A2 1.95610 0.00000 0.00000 -0.00001 -0.00001 1.95609 A3 1.95610 0.00000 0.00000 0.00000 0.00000 1.95609 A4 1.94905 0.00000 0.00000 0.00000 0.00000 1.94905 A5 1.94906 0.00000 0.00000 -0.00001 -0.00001 1.94905 A6 1.79022 0.00000 0.00000 0.00000 0.00000 1.79023 A7 1.66578 0.00000 0.00000 -0.00001 -0.00001 1.66577 A8 2.12177 0.00000 0.00000 -0.00001 -0.00001 2.12177 A9 1.91233 0.00000 0.00000 -0.00001 -0.00001 1.91232 A10 2.24909 0.00000 0.00000 0.00002 0.00002 2.24910 A11 2.23714 0.00000 0.00000 0.00001 0.00001 2.23715 A12 1.90494 0.00000 0.00000 0.00001 0.00001 1.90495 A13 2.14109 0.00000 0.00000 -0.00001 -0.00001 2.14107 A14 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A15 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A16 2.24909 0.00000 0.00000 0.00001 0.00001 2.24910 A17 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A18 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A19 2.23715 0.00000 0.00000 0.00000 0.00000 2.23715 A20 1.86530 0.00000 0.00000 0.00000 0.00000 1.86529 A21 1.94904 0.00000 0.00000 0.00002 0.00002 1.94905 A22 1.94906 0.00000 0.00000 0.00000 0.00000 1.94905 A23 1.95610 0.00000 0.00000 0.00000 0.00000 1.95609 A24 1.95610 0.00000 0.00000 0.00000 0.00000 1.95609 A25 1.79023 0.00000 0.00000 0.00000 0.00000 1.79023 A26 1.66575 0.00000 0.00000 0.00002 0.00002 1.66577 A27 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A28 1.91231 0.00000 0.00000 0.00000 0.00000 1.91232 A29 2.24910 0.00000 0.00000 0.00000 0.00000 2.24910 A30 2.23715 0.00000 0.00000 0.00000 0.00000 2.23715 A31 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A32 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A33 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A34 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A35 2.24910 0.00000 0.00000 0.00000 0.00000 2.24910 A36 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A37 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A38 2.23715 0.00000 0.00000 0.00000 0.00000 2.23715 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.99663 0.00000 0.00000 -0.00002 -0.00002 0.99661 D3 -0.99658 0.00000 0.00000 -0.00003 -0.00003 -0.99661 D4 -1.03735 0.00000 0.00000 0.00001 0.00001 -1.03734 D5 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 D6 1.05499 0.00000 0.00000 0.00001 0.00001 1.05500 D7 -2.08420 0.00000 0.00000 0.00001 0.00001 -2.08419 D8 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 D9 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D10 1.03734 0.00000 0.00000 0.00000 0.00000 1.03734 D11 -2.10666 0.00000 0.00000 0.00000 0.00000 -2.10666 D12 -1.05500 0.00000 0.00000 0.00000 0.00000 -1.05500 D13 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 D14 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D15 -0.00533 0.00000 0.00000 -0.00001 -0.00001 -0.00534 D16 -3.14144 0.00000 0.00000 -0.00015 -0.00015 3.14159 D17 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13951 D18 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00353 D19 0.00470 0.00000 0.00000 0.00000 0.00000 0.00471 D20 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14069 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D23 3.13637 0.00000 0.00000 -0.00001 -0.00001 3.13635 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 0.00353 0.00000 0.00000 0.00001 0.00001 0.00353 D26 3.13951 0.00000 0.00000 0.00001 0.00001 3.13951 D27 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D29 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D30 -0.99664 0.00000 0.00000 0.00004 0.00004 -0.99661 D31 0.99657 0.00000 0.00000 0.00004 0.00004 0.99661 D32 -1.05500 0.00000 0.00000 0.00000 0.00000 -1.05500 D33 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 D34 1.03733 0.00000 0.00000 0.00000 0.00000 1.03734 D35 -2.10666 0.00000 0.00000 0.00000 0.00000 -2.10666 D36 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D37 -0.00534 0.00000 0.00000 0.00000 0.00000 -0.00534 D38 1.05501 0.00000 0.00000 -0.00001 -0.00001 1.05500 D39 -2.08418 0.00000 0.00000 -0.00001 -0.00001 -2.08419 D40 -1.03733 0.00000 0.00000 0.00000 0.00000 -1.03734 D41 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 D42 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D43 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D44 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D45 0.00354 0.00000 0.00000 0.00000 0.00000 0.00353 D46 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D47 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D50 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D53 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D54 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D55 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-3.258281D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1044 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.514 -DE/DX = 0.0 ! ! R4 R(1,8) 1.514 -DE/DX = 0.0 ! ! R5 R(3,13) 2.5938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0724 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3534 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0741 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4749 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0724 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3535 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0741 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1098 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1044 -DE/DX = 0.0 ! ! R15 R(12,15) 1.514 -DE/DX = 0.0 ! ! R16 R(12,19) 1.514 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0724 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3535 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0741 -DE/DX = 0.0 ! ! R20 R(17,21) 1.4749 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0724 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3534 -DE/DX = 0.0 ! ! R23 R(21,22) 1.0741 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.8731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.0763 -DE/DX = 0.0 ! ! A3 A(2,1,8) 112.0761 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.6722 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.6728 -DE/DX = 0.0 ! ! A6 A(4,1,8) 102.5722 -DE/DX = 0.0 ! ! A7 A(1,3,13) 95.4423 -DE/DX = 0.0 ! ! A8 A(1,4,5) 121.5685 -DE/DX = 0.0 ! ! A9 A(1,4,6) 109.5682 -DE/DX = 0.0 ! ! A10 A(5,4,6) 128.8631 -DE/DX = 0.0 ! ! A11 A(4,6,7) 128.1788 -DE/DX = 0.0 ! ! A12 A(4,6,10) 109.1453 -DE/DX = 0.0 ! ! A13 A(7,6,10) 122.6752 -DE/DX = 0.0 ! ! A14 A(1,8,9) 121.5684 -DE/DX = 0.0 ! ! A15 A(1,8,10) 109.5678 -DE/DX = 0.0 ! ! A16 A(9,8,10) 128.8636 -DE/DX = 0.0 ! ! A17 A(6,10,8) 109.1455 -DE/DX = 0.0 ! ! A18 A(6,10,11) 122.6745 -DE/DX = 0.0 ! ! A19 A(8,10,11) 128.1791 -DE/DX = 0.0 ! ! A20 A(13,12,14) 106.8737 -DE/DX = 0.0 ! ! A21 A(13,12,15) 111.6715 -DE/DX = 0.0 ! ! A22 A(13,12,19) 111.6727 -DE/DX = 0.0 ! ! A23 A(14,12,15) 112.0761 -DE/DX = 0.0 ! ! A24 A(14,12,19) 112.076 -DE/DX = 0.0 ! ! A25 A(15,12,19) 102.5727 -DE/DX = 0.0 ! ! A26 A(3,13,12) 95.4404 -DE/DX = 0.0 ! ! A27 A(12,15,16) 121.5683 -DE/DX = 0.0 ! ! A28 A(12,15,17) 109.5675 -DE/DX = 0.0 ! ! A29 A(16,15,17) 128.864 -DE/DX = 0.0 ! ! A30 A(15,17,18) 128.1794 -DE/DX = 0.0 ! ! A31 A(15,17,21) 109.1454 -DE/DX = 0.0 ! ! A32 A(18,17,21) 122.6745 -DE/DX = 0.0 ! ! A33 A(12,19,20) 121.5683 -DE/DX = 0.0 ! ! A34 A(12,19,21) 109.5677 -DE/DX = 0.0 ! ! A35 A(20,19,21) 128.8638 -DE/DX = 0.0 ! ! A36 A(17,21,19) 109.1458 -DE/DX = 0.0 ! ! A37 A(17,21,22) 122.6744 -DE/DX = 0.0 ! ! A38 A(19,21,22) 128.1791 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 180.0012 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) 57.1026 -DE/DX = 0.0 ! ! D3 D(8,1,3,13) -57.1001 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -59.4355 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 120.7026 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 60.4462 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -119.4157 -DE/DX = 0.0 ! ! D8 D(8,1,4,5) -179.8323 -DE/DX = 0.0 ! ! D9 D(8,1,4,6) 0.3058 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 59.4351 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -120.7025 -DE/DX = 0.0 ! ! D12 D(3,1,8,9) -60.4469 -DE/DX = 0.0 ! ! D13 D(3,1,8,10) 119.4155 -DE/DX = 0.0 ! ! D14 D(4,1,8,9) 179.832 -DE/DX = 0.0 ! ! D15 D(4,1,8,10) -0.3056 -DE/DX = 0.0 ! ! D16 D(1,3,13,12) 180.0087 -DE/DX = 0.0 ! ! D17 D(1,4,6,7) -179.8816 -DE/DX = 0.0 ! ! D18 D(1,4,6,10) -0.2026 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 0.2695 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 179.9485 -DE/DX = 0.0 ! ! D21 D(4,6,10,8) 0.0003 -DE/DX = 0.0 ! ! D22 D(4,6,10,11) -179.6994 -DE/DX = 0.0 ! ! D23 D(7,6,10,8) 179.7005 -DE/DX = 0.0 ! ! D24 D(7,6,10,11) 0.0008 -DE/DX = 0.0 ! ! D25 D(1,8,10,6) 0.2022 -DE/DX = 0.0 ! ! D26 D(1,8,10,11) 179.8806 -DE/DX = 0.0 ! ! D27 D(9,8,10,6) -179.9484 -DE/DX = 0.0 ! ! D28 D(9,8,10,11) -0.27 -DE/DX = 0.0 ! ! D29 D(14,12,13,3) 179.9982 -DE/DX = 0.0 ! ! D30 D(15,12,13,3) -57.1035 -DE/DX = 0.0 ! ! D31 D(19,12,13,3) 57.0992 -DE/DX = 0.0 ! ! D32 D(13,12,15,16) -60.447 -DE/DX = 0.0 ! ! D33 D(13,12,15,17) 119.4154 -DE/DX = 0.0 ! ! D34 D(14,12,15,16) 59.4349 -DE/DX = 0.0 ! ! D35 D(14,12,15,17) -120.7028 -DE/DX = 0.0 ! ! D36 D(19,12,15,16) 179.8318 -DE/DX = 0.0 ! ! D37 D(19,12,15,17) -0.3059 -DE/DX = 0.0 ! ! D38 D(13,12,19,20) 60.4477 -DE/DX = 0.0 ! ! D39 D(13,12,19,21) -119.4147 -DE/DX = 0.0 ! ! D40 D(14,12,19,20) -59.4349 -DE/DX = 0.0 ! ! D41 D(14,12,19,21) 120.7027 -DE/DX = 0.0 ! ! D42 D(15,12,19,20) -179.8319 -DE/DX = 0.0 ! ! D43 D(15,12,19,21) 0.3057 -DE/DX = 0.0 ! ! D44 D(12,15,17,18) 179.8809 -DE/DX = 0.0 ! ! D45 D(12,15,17,21) 0.2026 -DE/DX = 0.0 ! ! D46 D(16,15,17,18) -0.2698 -DE/DX = 0.0 ! ! D47 D(16,15,17,21) -179.948 -DE/DX = 0.0 ! ! D48 D(15,17,21,19) -0.0002 -DE/DX = 0.0 ! ! D49 D(15,17,21,22) 179.6995 -DE/DX = 0.0 ! ! D50 D(18,17,21,19) -179.6998 -DE/DX = 0.0 ! ! D51 D(18,17,21,22) 0.0 -DE/DX = 0.0 ! ! D52 D(12,19,21,17) -0.2023 -DE/DX = 0.0 ! ! D53 D(12,19,21,22) -179.8807 -DE/DX = 0.0 ! ! D54 D(20,19,21,17) 179.9483 -DE/DX = 0.0 ! ! D55 D(20,19,21,22) 0.2698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275208 -0.000026 -1.249117 2 1 0 -1.630921 0.000009 -2.294700 3 1 0 -0.166064 -0.000082 -1.286211 4 6 0 -1.808408 1.181339 -0.466626 5 1 0 -1.606803 2.190845 -0.767090 6 6 0 -2.522860 0.737481 0.593739 7 1 0 -3.031926 1.317378 1.340905 8 6 0 -1.808543 -1.181355 -0.466665 9 1 0 -1.607056 -2.190876 -0.767167 10 6 0 -2.522949 -0.737438 0.593714 11 1 0 -3.032097 -1.317288 1.340859 12 6 0 1.275253 -0.000083 1.249143 13 1 0 0.166116 -0.000195 1.286274 14 1 0 1.631011 -0.000073 2.294710 15 6 0 1.808590 -1.181370 0.466628 16 1 0 1.607146 -2.190906 0.767107 17 6 0 2.522933 -0.737390 -0.593770 18 1 0 3.032064 -1.317193 -1.340963 19 6 0 1.808381 1.181332 0.466679 20 1 0 1.606760 2.190819 0.767200 21 6 0 2.522801 0.737529 -0.593731 22 1 0 3.031831 1.317460 -1.340894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104435 0.000000 3 H 1.109763 1.778441 0.000000 4 C 1.514007 2.183780 2.182835 0.000000 5 H 2.267646 2.670943 2.673083 1.072392 0.000000 6 C 2.344498 3.111671 3.103659 1.353450 2.191640 7 H 3.395560 4.112894 4.104949 2.186932 2.690272 8 C 1.514006 2.183777 2.182842 2.362694 3.391561 9 H 2.267647 2.670937 2.673096 3.391563 4.381721 10 C 2.344496 3.111668 3.103662 2.305775 3.356479 11 H 3.395558 4.112888 4.104957 3.317763 4.333810 12 C 3.570176 4.583085 2.916405 3.721369 4.143864 13 H 2.916439 4.006584 2.593843 2.892650 3.487148 14 H 4.583101 5.630531 4.006554 4.566214 4.965701 15 C 3.721446 4.566270 2.892602 4.419958 4.955684 16 H 4.144041 4.965868 3.487134 4.955819 5.646501 17 C 3.924163 4.548782 2.872943 4.739008 5.065503 18 H 4.505103 4.938427 3.459162 5.517001 5.844206 19 C 3.721301 4.566129 2.892542 3.735267 3.768924 20 H 4.143799 4.965627 3.487040 3.768919 3.561044 21 C 3.924078 4.548696 2.872908 4.355743 4.381303 22 H 4.504972 4.938286 3.459110 4.920446 4.754890 6 7 8 9 10 6 C 0.000000 7 H 1.074098 0.000000 8 C 2.305783 3.317777 0.000000 9 H 3.356492 4.333829 1.072395 0.000000 10 C 1.474919 2.244910 1.353456 2.191653 0.000000 11 H 2.244902 2.634666 2.186939 2.690292 1.074096 12 C 3.924184 4.505099 3.721452 4.144007 3.924235 13 H 2.873040 3.459256 2.892613 3.487097 2.873018 14 H 4.548839 4.938461 4.566306 4.965863 4.548898 15 C 4.739156 5.517127 3.735597 3.769349 4.356082 16 H 5.065813 5.844509 3.769393 3.561614 4.381817 17 C 5.389383 6.230690 4.356024 4.381723 5.183729 18 H 6.230725 7.134799 4.920806 4.755418 5.910775 19 C 4.355778 4.920503 4.419905 4.955742 4.739012 20 H 4.381329 4.754938 4.955631 5.646428 5.065499 21 C 5.183511 5.910502 4.739072 5.065705 5.389355 22 H 5.910480 6.630324 5.517026 5.844387 6.230642 11 12 13 14 15 11 H 0.000000 12 C 4.505187 0.000000 13 H 3.459231 1.109759 0.000000 14 H 4.938569 1.104434 1.778444 0.000000 15 C 4.920874 1.514007 2.182823 2.183777 0.000000 16 H 4.755521 2.267646 2.673073 2.670934 1.072394 17 C 5.910789 2.344495 3.103645 3.111669 1.353458 18 H 6.630703 3.395558 4.104938 4.112892 2.186944 19 C 5.517021 1.514007 2.182837 2.183776 2.362702 20 H 5.844219 2.267645 2.673094 2.670933 3.391569 21 C 6.230715 2.344490 3.103647 3.111662 2.305783 22 H 7.134768 3.395553 4.104942 4.112883 3.317772 16 17 18 19 20 16 H 0.000000 17 C 2.191657 0.000000 18 H 2.690302 1.074097 0.000000 19 C 3.391569 2.305782 3.317770 0.000000 20 H 4.381725 3.356490 4.333819 1.072394 0.000000 21 C 3.356491 1.474919 2.244902 1.353450 2.191647 22 H 4.333824 2.244901 2.634653 2.186934 2.690287 21 22 21 C 0.000000 22 H 1.074097 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 -1.275208 -0.000026 -1.249117 2 1 0 -1.630921 0.000009 -2.294700 3 1 0 -0.166064 -0.000082 -1.286211 4 6 0 -1.808408 1.181339 -0.466626 5 1 0 -1.606803 2.190845 -0.767090 6 6 0 -2.522860 0.737481 0.593739 7 1 0 -3.031926 1.317378 1.340905 8 6 0 -1.808543 -1.181355 -0.466665 9 1 0 -1.607056 -2.190876 -0.767167 10 6 0 -2.522949 -0.737438 0.593714 11 1 0 -3.032097 -1.317288 1.340859 12 6 0 1.275253 -0.000083 1.249143 13 1 0 0.166116 -0.000195 1.286274 14 1 0 1.631011 -0.000073 2.294710 15 6 0 1.808590 -1.181370 0.466628 16 1 0 1.607146 -2.190906 0.767107 17 6 0 2.522933 -0.737390 -0.593770 18 1 0 3.032064 -1.317193 -1.340963 19 6 0 1.808381 1.181332 0.466679 20 1 0 1.606760 2.190819 0.767200 21 6 0 2.522801 0.737529 -0.593731 22 1 0 3.031831 1.317460 -1.340894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4319931 0.7861989 0.7499482 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RPM6|ZDO|C10H12|SJ1815|11-Dec-2017 |0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||C yclopentadiene fixed coords opt+freq PM6||0,1|C,-1.27520763,-0.0000262 6,-1.2491165|H,-1.63092062,0.00000875,-2.29469979|H,-0.16606438,-0.000 08196,-1.2862112|C,-1.80840806,1.18133878,-0.46662618|H,-1.60680324,2. 19084471,-0.76709043|C,-2.52286031,0.73748058,0.59373889|H,-3.03192579 ,1.31737805,1.34090517|C,-1.80854316,-1.18135522,-0.46666502|H,-1.6070 5633,-2.1908764,-0.76716734|C,-2.52294905,-0.73743823,0.59371445|H,-3. 03209739,-1.31728792,1.34085858|C,1.27525342,-0.00008273,1.24914339|H, 0.16611561,-0.00019484,1.28627393|H,1.63101069,-0.00007277,2.29471033| C,1.80858952,-1.18137031,0.4666283|H,1.6071463,-2.19090595,0.76710719| C,2.52293276,-0.73739039,-0.59377|H,3.03206398,-1.31719283,-1.34096331 |C,1.80838122,1.18133203,0.46667881|H,1.60675972,2.19081883,0.76720018 |C,2.52280142,0.73752885,-0.59373094|H,3.03183068,1.31745971,-1.340894 46||Version=EM64W-G09RevD.01|State=1-A|HF=0.1003844|RMSD=2.669e-009|RM SF=2.616e-006|Dipole=0.0000221,-0.0000247,0.0000099|Polar=0.,0.,0.,0., 0.,0.|PG=C01 [X(C10H12)]||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 12:06:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Cyclopentadiene trial fixed coords opt+freq PM6.chk" ----------------------------------------- Cyclopentadiene fixed coords opt+freq PM6 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.27520763,-0.00002626,-1.2491165 H,0,-1.63092062,0.00000875,-2.29469979 H,0,-0.16606438,-0.00008196,-1.2862112 C,0,-1.80840806,1.18133878,-0.46662618 H,0,-1.60680324,2.19084471,-0.76709043 C,0,-2.52286031,0.73748058,0.59373889 H,0,-3.03192579,1.31737805,1.34090517 C,0,-1.80854316,-1.18135522,-0.46666502 H,0,-1.60705633,-2.1908764,-0.76716734 C,0,-2.52294905,-0.73743823,0.59371445 H,0,-3.03209739,-1.31728792,1.34085858 C,0,1.27525342,-0.00008273,1.24914339 H,0,0.16611561,-0.00019484,1.28627393 H,0,1.63101069,-0.00007277,2.29471033 C,0,1.80858952,-1.18137031,0.4666283 H,0,1.6071463,-2.19090595,0.76710719 C,0,2.52293276,-0.73739039,-0.59377 H,0,3.03206398,-1.31719283,-1.34096331 C,0,1.80838122,1.18133203,0.46667881 H,0,1.60675972,2.19081883,0.76720018 C,0,2.52280142,0.73752885,-0.59373094 H,0,3.03183068,1.31745971,-1.34089446 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1044 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1098 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.514 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.514 calculate D2E/DX2 analytically ! ! R5 R(3,13) 2.5938 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0724 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3534 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4749 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0724 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.3535 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0741 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1098 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1044 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.514 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.514 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0724 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3535 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0741 calculate D2E/DX2 analytically ! ! R20 R(17,21) 1.4749 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0724 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3534 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.0741 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.8731 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.0763 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 112.0761 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.6722 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 111.6728 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 102.5722 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 95.4423 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.5685 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 109.5682 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 128.8631 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 128.1788 calculate D2E/DX2 analytically ! ! A12 A(4,6,10) 109.1453 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 122.6752 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 121.5684 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 109.5678 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 128.8636 calculate D2E/DX2 analytically ! ! A17 A(6,10,8) 109.1455 calculate D2E/DX2 analytically ! ! A18 A(6,10,11) 122.6745 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 128.1791 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 106.8737 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.6715 calculate D2E/DX2 analytically ! ! A22 A(13,12,19) 111.6727 calculate D2E/DX2 analytically ! ! A23 A(14,12,15) 112.0761 calculate D2E/DX2 analytically ! ! A24 A(14,12,19) 112.076 calculate D2E/DX2 analytically ! ! A25 A(15,12,19) 102.5727 calculate D2E/DX2 analytically ! ! A26 A(3,13,12) 95.4404 calculate D2E/DX2 analytically ! ! A27 A(12,15,16) 121.5683 calculate D2E/DX2 analytically ! ! A28 A(12,15,17) 109.5675 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 128.864 calculate D2E/DX2 analytically ! ! A30 A(15,17,18) 128.1794 calculate D2E/DX2 analytically ! ! A31 A(15,17,21) 109.1454 calculate D2E/DX2 analytically ! ! A32 A(18,17,21) 122.6745 calculate D2E/DX2 analytically ! ! A33 A(12,19,20) 121.5683 calculate D2E/DX2 analytically ! ! A34 A(12,19,21) 109.5677 calculate D2E/DX2 analytically ! ! A35 A(20,19,21) 128.8638 calculate D2E/DX2 analytically ! ! A36 A(17,21,19) 109.1458 calculate D2E/DX2 analytically ! ! A37 A(17,21,22) 122.6744 calculate D2E/DX2 analytically ! ! A38 A(19,21,22) 128.1791 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) -179.9988 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) 57.1026 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,13) -57.1001 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -59.4355 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 120.7026 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 60.4462 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -119.4157 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,5) -179.8323 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,6) 0.3058 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 59.4351 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -120.7025 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,9) -60.4469 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,10) 119.4155 calculate D2E/DX2 analytically ! ! D14 D(4,1,8,9) 179.832 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,10) -0.3056 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,12) -179.9913 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,7) -179.8816 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,10) -0.2026 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.2695 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) 179.9485 calculate D2E/DX2 analytically ! ! D21 D(4,6,10,8) 0.0003 calculate D2E/DX2 analytically ! ! D22 D(4,6,10,11) -179.6994 calculate D2E/DX2 analytically ! ! D23 D(7,6,10,8) 179.7005 calculate D2E/DX2 analytically ! ! D24 D(7,6,10,11) 0.0008 calculate D2E/DX2 analytically ! ! D25 D(1,8,10,6) 0.2022 calculate D2E/DX2 analytically ! ! D26 D(1,8,10,11) 179.8806 calculate D2E/DX2 analytically ! ! D27 D(9,8,10,6) -179.9484 calculate D2E/DX2 analytically ! ! D28 D(9,8,10,11) -0.27 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,3) 179.9982 calculate D2E/DX2 analytically ! ! D30 D(15,12,13,3) -57.1035 calculate D2E/DX2 analytically ! ! D31 D(19,12,13,3) 57.0992 calculate D2E/DX2 analytically ! ! D32 D(13,12,15,16) -60.447 calculate D2E/DX2 analytically ! ! D33 D(13,12,15,17) 119.4154 calculate D2E/DX2 analytically ! ! D34 D(14,12,15,16) 59.4349 calculate D2E/DX2 analytically ! ! D35 D(14,12,15,17) -120.7028 calculate D2E/DX2 analytically ! ! D36 D(19,12,15,16) 179.8318 calculate D2E/DX2 analytically ! ! D37 D(19,12,15,17) -0.3059 calculate D2E/DX2 analytically ! ! D38 D(13,12,19,20) 60.4477 calculate D2E/DX2 analytically ! ! D39 D(13,12,19,21) -119.4147 calculate D2E/DX2 analytically ! ! D40 D(14,12,19,20) -59.4349 calculate D2E/DX2 analytically ! ! D41 D(14,12,19,21) 120.7027 calculate D2E/DX2 analytically ! ! D42 D(15,12,19,20) -179.8319 calculate D2E/DX2 analytically ! ! D43 D(15,12,19,21) 0.3057 calculate D2E/DX2 analytically ! ! D44 D(12,15,17,18) 179.8809 calculate D2E/DX2 analytically ! ! D45 D(12,15,17,21) 0.2026 calculate D2E/DX2 analytically ! ! D46 D(16,15,17,18) -0.2698 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,21) -179.948 calculate D2E/DX2 analytically ! ! D48 D(15,17,21,19) -0.0002 calculate D2E/DX2 analytically ! ! D49 D(15,17,21,22) 179.6995 calculate D2E/DX2 analytically ! ! D50 D(18,17,21,19) -179.6998 calculate D2E/DX2 analytically ! ! D51 D(18,17,21,22) 0.0 calculate D2E/DX2 analytically ! ! D52 D(12,19,21,17) -0.2023 calculate D2E/DX2 analytically ! ! D53 D(12,19,21,22) -179.8807 calculate D2E/DX2 analytically ! ! D54 D(20,19,21,17) 179.9483 calculate D2E/DX2 analytically ! ! D55 D(20,19,21,22) 0.2698 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 -1.275208 -0.000026 -1.249117 2 1 0 -1.630921 0.000009 -2.294700 3 1 0 -0.166064 -0.000082 -1.286211 4 6 0 -1.808408 1.181339 -0.466626 5 1 0 -1.606803 2.190845 -0.767090 6 6 0 -2.522860 0.737481 0.593739 7 1 0 -3.031926 1.317378 1.340905 8 6 0 -1.808543 -1.181355 -0.466665 9 1 0 -1.607056 -2.190876 -0.767167 10 6 0 -2.522949 -0.737438 0.593714 11 1 0 -3.032097 -1.317288 1.340859 12 6 0 1.275253 -0.000083 1.249143 13 1 0 0.166116 -0.000195 1.286274 14 1 0 1.631011 -0.000073 2.294710 15 6 0 1.808590 -1.181370 0.466628 16 1 0 1.607146 -2.190906 0.767107 17 6 0 2.522933 -0.737390 -0.593770 18 1 0 3.032064 -1.317193 -1.340963 19 6 0 1.808381 1.181332 0.466679 20 1 0 1.606760 2.190819 0.767200 21 6 0 2.522801 0.737529 -0.593731 22 1 0 3.031831 1.317460 -1.340894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104435 0.000000 3 H 1.109763 1.778441 0.000000 4 C 1.514007 2.183780 2.182835 0.000000 5 H 2.267646 2.670943 2.673083 1.072392 0.000000 6 C 2.344498 3.111671 3.103659 1.353450 2.191640 7 H 3.395560 4.112894 4.104949 2.186932 2.690272 8 C 1.514006 2.183777 2.182842 2.362694 3.391561 9 H 2.267647 2.670937 2.673096 3.391563 4.381721 10 C 2.344496 3.111668 3.103662 2.305775 3.356479 11 H 3.395558 4.112888 4.104957 3.317763 4.333810 12 C 3.570176 4.583085 2.916405 3.721369 4.143864 13 H 2.916439 4.006584 2.593843 2.892650 3.487148 14 H 4.583101 5.630531 4.006554 4.566214 4.965701 15 C 3.721446 4.566270 2.892602 4.419958 4.955684 16 H 4.144041 4.965868 3.487134 4.955819 5.646501 17 C 3.924163 4.548782 2.872943 4.739008 5.065503 18 H 4.505103 4.938427 3.459162 5.517001 5.844206 19 C 3.721301 4.566129 2.892542 3.735267 3.768924 20 H 4.143799 4.965627 3.487040 3.768919 3.561044 21 C 3.924078 4.548696 2.872908 4.355743 4.381303 22 H 4.504972 4.938286 3.459110 4.920446 4.754890 6 7 8 9 10 6 C 0.000000 7 H 1.074098 0.000000 8 C 2.305783 3.317777 0.000000 9 H 3.356492 4.333829 1.072395 0.000000 10 C 1.474919 2.244910 1.353456 2.191653 0.000000 11 H 2.244902 2.634666 2.186939 2.690292 1.074096 12 C 3.924184 4.505099 3.721452 4.144007 3.924235 13 H 2.873040 3.459256 2.892613 3.487097 2.873018 14 H 4.548839 4.938461 4.566306 4.965863 4.548898 15 C 4.739156 5.517127 3.735597 3.769349 4.356082 16 H 5.065813 5.844509 3.769393 3.561614 4.381817 17 C 5.389383 6.230690 4.356024 4.381723 5.183729 18 H 6.230725 7.134799 4.920806 4.755418 5.910775 19 C 4.355778 4.920503 4.419905 4.955742 4.739012 20 H 4.381329 4.754938 4.955631 5.646428 5.065499 21 C 5.183511 5.910502 4.739072 5.065705 5.389355 22 H 5.910480 6.630324 5.517026 5.844387 6.230642 11 12 13 14 15 11 H 0.000000 12 C 4.505187 0.000000 13 H 3.459231 1.109759 0.000000 14 H 4.938569 1.104434 1.778444 0.000000 15 C 4.920874 1.514007 2.182823 2.183777 0.000000 16 H 4.755521 2.267646 2.673073 2.670934 1.072394 17 C 5.910789 2.344495 3.103645 3.111669 1.353458 18 H 6.630703 3.395558 4.104938 4.112892 2.186944 19 C 5.517021 1.514007 2.182837 2.183776 2.362702 20 H 5.844219 2.267645 2.673094 2.670933 3.391569 21 C 6.230715 2.344490 3.103647 3.111662 2.305783 22 H 7.134768 3.395553 4.104942 4.112883 3.317772 16 17 18 19 20 16 H 0.000000 17 C 2.191657 0.000000 18 H 2.690302 1.074097 0.000000 19 C 3.391569 2.305782 3.317770 0.000000 20 H 4.381725 3.356490 4.333819 1.072394 0.000000 21 C 3.356491 1.474919 2.244902 1.353450 2.191647 22 H 4.333824 2.244901 2.634653 2.186934 2.690287 21 22 21 C 0.000000 22 H 1.074097 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 -1.275208 -0.000026 -1.249117 2 1 0 -1.630921 0.000009 -2.294700 3 1 0 -0.166064 -0.000082 -1.286211 4 6 0 -1.808408 1.181339 -0.466626 5 1 0 -1.606803 2.190845 -0.767090 6 6 0 -2.522860 0.737481 0.593739 7 1 0 -3.031926 1.317378 1.340905 8 6 0 -1.808543 -1.181355 -0.466665 9 1 0 -1.607056 -2.190876 -0.767167 10 6 0 -2.522949 -0.737438 0.593714 11 1 0 -3.032097 -1.317288 1.340859 12 6 0 1.275253 -0.000083 1.249143 13 1 0 0.166116 -0.000195 1.286274 14 1 0 1.631011 -0.000073 2.294710 15 6 0 1.808590 -1.181370 0.466628 16 1 0 1.607146 -2.190906 0.767107 17 6 0 2.522933 -0.737390 -0.593770 18 1 0 3.032064 -1.317193 -1.340963 19 6 0 1.808381 1.181332 0.466679 20 1 0 1.606760 2.190819 0.767200 21 6 0 2.522801 0.737529 -0.593731 22 1 0 3.031831 1.317460 -1.340894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4319931 0.7861989 0.7499482 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.9458829743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907894. 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(RPM6) = 0.100384388760 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0030 Range of M.O.s used for correlation: 1 52 NBasis= 52 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 52 NOA= 26 NOB= 26 NVA= 26 NVB= 26 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=888451. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.25D-01 Max=2.64D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.18D-02 Max=1.93D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=4.70D-03 Max=4.71D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=5.57D-04 Max=4.97D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=5.70D-05 Max=4.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=7.44D-06 Max=7.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=8.48D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.25D-07 Max=9.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 2 RMS=1.33D-08 Max=1.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 69.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10773 -1.09508 -0.90007 -0.89761 -0.89665 Alpha occ. eigenvalues -- -0.89655 -0.70791 -0.70601 -0.68324 -0.68169 Alpha occ. eigenvalues -- -0.63125 -0.63101 -0.56008 -0.52554 -0.49635 Alpha occ. eigenvalues -- -0.49554 -0.47789 -0.47751 -0.45768 -0.45703 Alpha occ. eigenvalues -- -0.45406 -0.45342 -0.40589 -0.39343 -0.33930 Alpha occ. eigenvalues -- -0.33621 Alpha virt. eigenvalues -- 0.01948 0.02083 0.07120 0.07223 0.13984 Alpha virt. eigenvalues -- 0.13988 0.15928 0.15953 0.17203 0.17207 Alpha virt. eigenvalues -- 0.20852 0.20935 0.21327 0.21332 0.21652 Alpha virt. eigenvalues -- 0.21659 0.22296 0.22594 0.22692 0.22805 Alpha virt. eigenvalues -- 0.23363 0.23412 0.23755 0.23863 0.23907 Alpha virt. eigenvalues -- 0.23910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296317 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.836607 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.820081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135776 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857618 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176999 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853106 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.135780 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857617 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.176994 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853107 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.296316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.820083 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836607 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.135780 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857616 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176995 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853106 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.135775 0.000000 0.000000 0.000000 20 H 0.000000 0.857616 0.000000 0.000000 21 C 0.000000 0.000000 4.176999 0.000000 22 H 0.000000 0.000000 0.000000 0.853106 Mulliken charges: 1 1 C -0.296317 2 H 0.163393 3 H 0.179919 4 C -0.135776 5 H 0.142382 6 C -0.176999 7 H 0.146894 8 C -0.135780 9 H 0.142383 10 C -0.176994 11 H 0.146893 12 C -0.296316 13 H 0.179917 14 H 0.163393 15 C -0.135780 16 H 0.142384 17 C -0.176995 18 H 0.146894 19 C -0.135775 20 H 0.142384 21 C -0.176999 22 H 0.146894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046995 4 C 0.006606 6 C -0.030104 8 C 0.006603 10 C -0.030101 12 C 0.046994 15 C 0.006604 17 C -0.030101 19 C 0.006608 21 C -0.030105 APT charges: 1 1 C -0.444301 2 H 0.189136 3 H 0.203155 4 C -0.112375 5 H 0.166529 6 C -0.205320 7 H 0.177171 8 C -0.112380 9 H 0.166531 10 C -0.205311 11 H 0.177170 12 C -0.444300 13 H 0.203151 14 H 0.189136 15 C -0.112381 16 H 0.166533 17 C -0.205314 18 H 0.177171 19 C -0.112377 20 H 0.166532 21 C -0.205319 22 H 0.177171 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052011 4 C 0.054154 6 C -0.028149 8 C 0.054151 10 C -0.028141 12 C -0.052013 15 C 0.054152 17 C -0.028143 19 C 0.054155 21 C -0.028148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 N-N= 2.739458829743D+02 E-N=-4.823517962831D+02 KE=-3.300971141097D+01 Exact polarizability: 53.216 0.000 76.516 -35.091 0.000 78.651 Approx polarizability: 40.651 0.000 57.792 -33.533 -0.001 67.509 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 --- -1.8989 -0.0299 -0.0059 -0.0012 0.8277 1.1986 Low frequencies --- 14.6784 28.7704 32.1081 Diagonal vibrational polarizability: 27.3819411 41.6213537 11.6744791 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 -- 14.6784 28.7703 32.1081 Red. masses -- 3.3186 3.3069 3.5945 Frc consts -- 0.0004 0.0016 0.0022 IR Inten -- 0.3113 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.02 0.00 0.00 0.12 0.00 2 1 0.00 0.21 0.00 0.00 0.17 0.00 0.00 0.02 0.00 3 1 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 0.27 0.00 4 6 -0.10 0.04 0.10 0.15 0.00 0.12 -0.16 0.09 -0.06 5 1 -0.18 0.08 0.19 0.28 0.01 0.23 -0.31 0.10 -0.10 6 6 -0.06 -0.11 0.06 0.09 -0.01 0.08 -0.10 0.04 -0.04 7 1 -0.11 -0.22 0.11 0.17 -0.03 0.14 -0.18 0.00 -0.06 8 6 0.10 0.04 -0.10 -0.15 0.00 -0.12 0.16 0.09 0.06 9 1 0.18 0.08 -0.19 -0.28 0.01 -0.23 0.31 0.10 0.10 10 6 0.06 -0.11 -0.06 -0.09 -0.01 -0.08 0.10 0.04 0.04 11 1 0.11 -0.22 -0.11 -0.17 -0.03 -0.14 0.18 0.00 0.06 12 6 0.00 0.15 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 13 1 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 -0.27 0.00 14 1 0.00 0.21 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 15 6 -0.10 0.04 0.10 0.15 0.00 0.12 0.17 -0.09 0.06 16 1 -0.18 0.08 0.19 0.28 0.01 0.23 0.31 -0.10 0.11 17 6 -0.06 -0.11 0.06 0.09 -0.01 0.08 0.10 -0.04 0.04 18 1 -0.11 -0.22 0.11 0.17 -0.03 0.14 0.18 0.00 0.06 19 6 0.10 0.04 -0.10 -0.15 0.00 -0.12 -0.17 -0.09 -0.06 20 1 0.18 0.08 -0.19 -0.28 0.01 -0.23 -0.31 -0.10 -0.11 21 6 0.06 -0.11 -0.06 -0.09 -0.01 -0.08 -0.10 -0.04 -0.04 22 1 0.11 -0.22 -0.11 -0.17 -0.03 -0.14 -0.18 0.00 -0.06 4 5 6 A A A Frequencies -- 39.4725 57.1077 99.4628 Red. masses -- 5.3230 3.0408 3.7345 Frc consts -- 0.0049 0.0058 0.0218 IR Inten -- 0.0000 1.6230 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.09 -0.16 0.00 -0.11 0.21 0.00 0.16 2 1 0.00 0.00 -0.06 -0.31 0.00 -0.06 0.31 0.00 0.13 3 1 0.08 0.00 -0.17 -0.17 0.00 -0.27 0.21 0.00 0.25 4 6 0.15 0.00 -0.04 -0.04 0.00 -0.03 0.12 0.00 0.10 5 1 0.12 0.00 -0.06 -0.09 0.00 -0.06 0.18 0.00 0.14 6 6 0.26 0.00 0.03 0.13 0.00 0.09 -0.04 0.00 -0.01 7 1 0.33 0.00 0.08 0.25 0.00 0.17 -0.15 0.00 -0.08 8 6 0.15 0.00 -0.04 -0.04 0.00 -0.03 0.12 0.00 0.10 9 1 0.12 0.00 -0.06 -0.09 0.00 -0.06 0.18 0.00 0.14 10 6 0.26 0.00 0.03 0.13 0.00 0.09 -0.04 0.00 -0.01 11 1 0.33 0.00 0.08 0.25 0.00 0.17 -0.15 0.00 -0.08 12 6 -0.08 0.00 0.09 -0.16 0.00 -0.11 -0.21 0.00 -0.16 13 1 -0.08 0.00 0.17 -0.17 0.00 -0.27 -0.21 0.00 -0.25 14 1 0.00 0.00 0.06 -0.31 0.00 -0.06 -0.31 0.00 -0.13 15 6 -0.15 0.00 0.04 -0.04 0.00 -0.03 -0.12 0.00 -0.10 16 1 -0.12 0.00 0.06 -0.09 0.00 -0.06 -0.18 0.00 -0.14 17 6 -0.26 0.00 -0.03 0.13 0.00 0.09 0.04 0.00 0.01 18 1 -0.33 0.00 -0.08 0.25 0.00 0.17 0.15 0.00 0.08 19 6 -0.15 0.00 0.04 -0.04 0.00 -0.03 -0.12 0.00 -0.10 20 1 -0.12 0.00 0.06 -0.09 0.00 -0.06 -0.18 0.00 -0.14 21 6 -0.26 0.00 -0.03 0.13 0.00 0.09 0.04 0.00 0.01 22 1 -0.33 0.00 -0.08 0.25 0.00 0.17 0.15 0.00 0.08 7 8 9 A A A Frequencies -- 326.0785 341.6433 458.1360 Red. masses -- 1.6431 1.6452 2.0589 Frc consts -- 0.1029 0.1131 0.2546 IR Inten -- 20.5597 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.04 -0.07 0.00 -0.05 0.00 0.00 0.00 2 1 0.40 0.00 -0.06 -0.41 0.00 0.05 0.00 -0.12 0.00 3 1 0.08 0.00 0.39 -0.09 0.00 -0.39 0.00 0.13 0.00 4 6 -0.08 0.00 -0.05 0.08 0.00 0.05 -0.07 0.00 -0.05 5 1 -0.21 0.00 -0.14 0.21 0.00 0.14 -0.16 0.00 -0.11 6 6 0.04 0.00 0.03 -0.04 0.00 -0.03 0.11 0.00 0.07 7 1 0.08 0.00 0.05 -0.07 0.00 -0.05 0.35 0.00 0.23 8 6 -0.08 0.00 -0.05 0.08 0.00 0.05 0.07 0.00 0.05 9 1 -0.21 0.00 -0.14 0.21 0.00 0.14 0.16 0.00 0.11 10 6 0.04 0.00 0.03 -0.04 0.00 -0.03 -0.11 0.00 -0.07 11 1 0.08 0.00 0.05 -0.07 0.00 -0.05 -0.35 0.00 -0.23 12 6 0.06 0.00 0.04 0.07 0.00 0.05 0.00 0.00 0.00 13 1 0.08 0.00 0.39 0.09 0.00 0.39 0.00 -0.13 0.00 14 1 0.40 0.00 -0.06 0.41 0.00 -0.05 0.00 0.12 0.00 15 6 -0.08 0.00 -0.05 -0.08 0.00 -0.05 0.07 0.00 0.05 16 1 -0.21 0.00 -0.14 -0.21 0.00 -0.14 0.16 0.00 0.11 17 6 0.04 0.00 0.03 0.04 0.00 0.03 -0.11 0.00 -0.07 18 1 0.08 0.00 0.05 0.07 0.00 0.05 -0.35 0.00 -0.23 19 6 -0.08 0.00 -0.05 -0.08 0.00 -0.05 -0.07 0.00 -0.05 20 1 -0.21 0.00 -0.14 -0.21 0.00 -0.14 -0.16 0.00 -0.11 21 6 0.04 0.00 0.03 0.04 0.00 0.03 0.11 0.00 0.07 22 1 0.08 0.00 0.05 0.07 0.00 0.05 0.35 0.00 0.23 10 11 12 A A A Frequencies -- 458.2855 726.2979 726.5915 Red. masses -- 2.0604 5.4187 5.4855 Frc consts -- 0.2550 1.6841 1.7063 IR Inten -- 0.0078 1.5062 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 0.00 0.20 0.13 0.00 -0.21 2 1 0.00 0.12 0.00 -0.15 0.00 0.20 0.19 0.00 -0.22 3 1 0.00 -0.12 0.00 -0.14 0.00 0.28 0.13 0.00 -0.23 4 6 0.07 0.00 0.05 0.01 0.24 -0.01 -0.01 -0.24 0.01 5 1 0.16 0.00 0.11 0.09 0.19 -0.06 -0.04 -0.20 0.10 6 6 -0.11 0.00 -0.07 0.06 0.03 -0.10 -0.07 -0.03 0.10 7 1 -0.35 0.00 -0.23 0.02 -0.14 0.01 0.01 0.15 0.01 8 6 -0.07 0.00 -0.05 0.01 -0.24 -0.01 -0.01 0.24 0.01 9 1 -0.16 0.00 -0.11 0.09 -0.19 -0.06 -0.04 0.20 0.10 10 6 0.11 0.00 0.07 0.06 -0.03 -0.10 -0.07 0.03 0.10 11 1 0.35 0.00 0.23 0.02 0.14 0.01 0.01 -0.15 0.01 12 6 0.00 0.00 0.00 -0.14 0.00 0.20 -0.13 0.00 0.21 13 1 0.00 -0.13 0.00 -0.14 0.00 0.28 -0.13 0.00 0.23 14 1 0.00 0.12 0.00 -0.15 0.00 0.20 -0.19 0.00 0.22 15 6 0.07 0.00 0.05 0.01 0.24 -0.01 0.01 0.24 -0.01 16 1 0.16 0.00 0.11 0.09 0.19 -0.06 0.04 0.19 -0.10 17 6 -0.11 0.00 -0.07 0.06 0.03 -0.10 0.07 0.03 -0.10 18 1 -0.35 0.00 -0.23 0.02 -0.14 0.01 -0.01 -0.15 -0.01 19 6 -0.07 0.00 -0.05 0.01 -0.24 -0.01 0.01 -0.24 -0.01 20 1 -0.16 0.00 -0.11 0.09 -0.19 -0.06 0.04 -0.19 -0.10 21 6 0.11 0.00 0.07 0.06 -0.03 -0.10 0.07 -0.03 -0.10 22 1 0.35 0.00 0.23 0.02 0.14 0.01 -0.01 0.15 -0.01 13 14 15 A A A Frequencies -- 732.3451 743.0744 745.8965 Red. masses -- 1.1463 1.1278 6.6020 Frc consts -- 0.3622 0.3669 2.1641 IR Inten -- 281.7856 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.04 0.06 0.00 0.03 0.00 -0.13 0.00 2 1 0.26 0.00 -0.13 -0.26 0.00 0.12 0.00 0.00 0.00 3 1 -0.02 0.00 0.28 0.02 0.00 -0.28 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.12 0.11 5 1 0.29 -0.01 0.20 -0.28 0.00 -0.19 0.05 -0.19 -0.07 6 6 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.13 0.19 0.18 7 1 0.18 0.00 0.12 -0.19 0.00 -0.13 -0.14 0.12 0.21 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.08 -0.12 -0.11 9 1 0.29 0.01 0.20 -0.28 0.00 -0.19 -0.05 -0.19 0.07 10 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.13 0.19 -0.18 11 1 0.18 0.00 0.12 -0.19 0.00 -0.13 0.14 0.12 -0.21 12 6 -0.06 0.00 -0.04 -0.06 0.00 -0.03 0.00 0.13 0.00 13 1 -0.02 0.00 0.28 -0.02 0.00 0.28 0.00 0.00 0.00 14 1 0.26 0.00 -0.13 0.26 0.00 -0.12 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 0.12 -0.11 16 1 0.29 -0.01 0.20 0.28 0.00 0.19 -0.05 0.19 0.07 17 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.13 -0.19 -0.18 18 1 0.18 0.00 0.12 0.19 0.00 0.13 0.14 -0.12 -0.21 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 0.12 0.11 20 1 0.29 0.01 0.20 0.28 0.00 0.19 0.05 0.19 -0.07 21 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.13 -0.19 0.18 22 1 0.18 0.00 0.12 0.19 0.00 0.13 -0.14 -0.12 0.21 16 17 18 A A A Frequencies -- 746.3088 833.0647 840.0250 Red. masses -- 6.5939 1.1610 1.1649 Frc consts -- 2.1639 0.4747 0.4843 IR Inten -- 3.0470 0.0000 0.8932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 0.18 0.00 3 1 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 -0.17 0.00 4 6 0.07 0.12 -0.11 0.04 0.00 0.03 0.04 0.00 0.03 5 1 -0.04 0.19 0.08 -0.37 0.00 -0.25 -0.37 0.00 -0.25 6 6 0.12 -0.19 -0.19 0.02 0.00 0.01 0.02 0.00 0.01 7 1 0.15 -0.12 -0.21 -0.10 0.00 -0.07 -0.10 0.00 -0.07 8 6 -0.07 0.12 0.11 -0.04 0.00 -0.03 -0.04 0.00 -0.03 9 1 0.04 0.19 -0.08 0.37 0.00 0.25 0.37 0.00 0.25 10 6 -0.12 -0.19 0.19 -0.02 0.00 -0.01 -0.02 0.00 -0.01 11 1 -0.15 -0.12 0.21 0.10 0.00 0.07 0.10 0.00 0.07 12 6 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 14 1 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 15 6 0.07 0.12 -0.11 -0.04 0.00 -0.03 0.04 0.00 0.03 16 1 -0.04 0.19 0.08 0.37 0.00 0.25 -0.37 0.00 -0.25 17 6 0.12 -0.19 -0.19 -0.02 0.00 -0.01 0.02 0.00 0.01 18 1 0.15 -0.12 -0.21 0.10 0.00 0.07 -0.10 0.00 -0.07 19 6 -0.07 0.12 0.11 0.04 0.00 0.03 -0.04 0.00 -0.03 20 1 0.04 0.19 -0.08 -0.37 0.00 -0.25 0.37 0.00 0.25 21 6 -0.12 -0.19 0.19 0.02 0.00 0.01 -0.02 0.00 -0.01 22 1 -0.15 -0.12 0.21 -0.10 0.00 -0.07 0.10 0.00 0.07 19 20 21 A A A Frequencies -- 884.7349 887.0614 953.0873 Red. masses -- 1.2752 1.2741 1.5405 Frc consts -- 0.5881 0.5907 0.8245 IR Inten -- 22.1176 0.0000 0.0316 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.04 0.06 0.00 0.04 0.00 0.00 0.00 2 1 -0.16 0.00 0.10 -0.18 0.00 0.10 0.00 -0.13 0.00 3 1 0.04 0.00 -0.19 0.03 0.00 -0.18 0.00 0.13 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 5 1 -0.06 0.00 -0.04 -0.07 0.00 -0.05 0.09 0.00 0.06 6 6 -0.05 0.00 -0.03 -0.05 0.00 -0.03 0.09 0.00 0.06 7 1 0.37 0.00 0.25 0.37 0.00 0.25 -0.38 0.00 -0.26 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 9 1 -0.06 0.00 -0.04 -0.07 0.00 -0.05 -0.09 0.00 -0.06 10 6 -0.05 0.00 -0.03 -0.05 0.00 -0.03 -0.09 0.00 -0.06 11 1 0.37 0.00 0.25 0.37 0.00 0.25 0.38 0.00 0.26 12 6 0.06 0.00 0.04 -0.06 0.00 -0.04 0.00 0.00 0.00 13 1 0.04 0.00 -0.19 -0.03 0.00 0.18 0.00 0.13 0.00 14 1 -0.16 0.00 0.10 0.18 0.00 -0.10 0.00 -0.13 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 16 1 -0.06 0.00 -0.04 0.07 0.00 0.05 0.09 0.00 0.06 17 6 -0.05 0.00 -0.03 0.05 0.00 0.03 0.09 0.00 0.06 18 1 0.37 0.00 0.25 -0.37 0.00 -0.25 -0.38 0.00 -0.26 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 20 1 -0.06 0.00 -0.04 0.07 0.00 0.05 -0.09 0.00 -0.06 21 6 -0.05 0.00 -0.03 0.05 0.00 0.03 -0.09 0.00 -0.06 22 1 0.37 0.00 0.25 -0.37 0.00 -0.25 0.38 0.00 0.26 22 23 24 A A A Frequencies -- 953.3324 977.2475 979.4883 Red. masses -- 1.5462 1.8770 1.8703 Frc consts -- 0.8279 1.0562 1.0572 IR Inten -- 0.0000 0.3871 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 -0.06 -0.09 0.00 -0.06 2 1 0.00 0.13 0.00 0.20 0.00 -0.12 0.22 0.00 -0.13 3 1 0.00 -0.12 0.00 -0.05 0.00 0.23 -0.05 0.00 0.23 4 6 0.03 0.00 0.02 0.09 0.00 0.06 0.09 0.00 0.06 5 1 -0.08 0.00 -0.06 -0.34 0.00 -0.23 -0.33 0.00 -0.22 6 6 -0.09 0.00 -0.06 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.38 0.00 0.26 0.09 0.00 0.06 0.08 0.00 0.05 8 6 -0.03 0.00 -0.02 0.09 0.00 0.06 0.09 0.00 0.06 9 1 0.08 0.00 0.06 -0.34 0.00 -0.23 -0.33 0.00 -0.22 10 6 0.09 0.00 0.06 -0.03 0.00 -0.02 -0.03 0.00 -0.02 11 1 -0.38 0.00 -0.26 0.09 0.00 0.06 0.08 0.00 0.05 12 6 0.00 0.00 0.00 -0.09 0.00 -0.06 0.09 0.00 0.06 13 1 0.00 0.12 0.00 -0.05 0.00 0.23 0.05 0.00 -0.23 14 1 0.00 -0.13 0.00 0.20 0.00 -0.12 -0.22 0.00 0.13 15 6 -0.03 0.00 -0.02 0.09 0.00 0.06 -0.09 0.00 -0.06 16 1 0.08 0.00 0.06 -0.34 0.00 -0.23 0.33 0.00 0.22 17 6 0.09 0.00 0.06 -0.03 0.00 -0.02 0.03 0.00 0.02 18 1 -0.38 0.00 -0.26 0.09 0.00 0.06 -0.08 0.00 -0.05 19 6 0.03 0.00 0.02 0.09 0.00 0.06 -0.09 0.00 -0.06 20 1 -0.08 0.00 -0.06 -0.34 0.00 -0.23 0.33 0.00 0.22 21 6 -0.09 0.00 -0.06 -0.03 0.00 -0.02 0.03 0.00 0.02 22 1 0.38 0.00 0.26 0.09 0.00 0.06 -0.08 0.00 -0.05 25 26 27 A A A Frequencies -- 1032.7282 1032.9321 1053.1296 Red. masses -- 1.4983 1.4926 1.1809 Frc consts -- 0.9415 0.9383 0.7716 IR Inten -- 0.0001 30.6828 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.08 -0.06 0.00 0.08 0.00 0.00 0.00 2 1 0.06 0.00 -0.07 -0.07 0.00 0.07 0.00 0.47 0.00 3 1 0.04 0.00 -0.08 -0.04 0.00 0.08 0.00 -0.49 0.00 4 6 -0.02 0.05 0.02 0.02 -0.05 -0.02 -0.05 0.00 -0.03 5 1 -0.21 0.17 0.31 0.21 -0.17 -0.31 0.11 0.00 0.07 6 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.01 0.00 0.01 7 1 -0.06 -0.22 0.09 0.06 0.22 -0.09 -0.01 -0.01 0.00 8 6 -0.02 -0.05 0.02 0.02 0.05 -0.02 0.05 0.00 0.03 9 1 -0.21 -0.17 0.31 0.21 0.17 -0.31 -0.11 0.00 -0.07 10 6 0.01 0.05 -0.01 -0.01 -0.05 0.01 -0.01 0.00 -0.01 11 1 -0.06 0.22 0.09 0.06 -0.22 -0.09 0.01 -0.01 0.00 12 6 -0.06 0.00 0.08 -0.06 0.00 0.08 0.00 0.00 0.00 13 1 -0.04 0.00 0.08 -0.04 0.00 0.08 0.00 0.49 0.00 14 1 -0.06 0.00 0.07 -0.07 0.00 0.07 0.00 -0.47 0.00 15 6 0.02 -0.05 -0.02 0.02 -0.05 -0.02 0.05 0.00 0.03 16 1 0.21 -0.17 -0.31 0.21 -0.17 -0.31 -0.11 0.00 -0.07 17 6 -0.01 0.05 0.01 -0.01 0.05 0.01 -0.01 0.00 -0.01 18 1 0.06 0.22 -0.09 0.06 0.22 -0.09 0.01 0.01 0.00 19 6 0.02 0.05 -0.02 0.02 0.05 -0.02 -0.05 0.00 -0.03 20 1 0.21 0.17 -0.31 0.21 0.17 -0.31 0.11 0.00 0.07 21 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.01 0.00 0.01 22 1 0.06 -0.22 -0.09 0.06 -0.22 -0.09 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1054.3090 1064.0983 1065.7124 Red. masses -- 1.1809 1.4680 1.4740 Frc consts -- 0.7734 0.9794 0.9863 IR Inten -- 0.1912 0.0000 33.4661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 2 1 0.00 0.50 0.00 0.00 -0.36 0.00 0.00 0.29 0.00 3 1 0.00 -0.46 0.00 0.00 -0.32 0.00 0.00 0.37 0.00 4 6 -0.05 -0.01 -0.03 0.00 0.09 0.01 0.01 -0.09 -0.01 5 1 0.10 0.00 0.07 0.04 0.04 -0.07 -0.05 -0.04 0.07 6 6 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.02 -0.02 -0.11 -0.28 0.16 0.11 0.28 -0.16 8 6 0.05 -0.01 0.03 0.00 0.09 -0.01 -0.01 -0.09 0.01 9 1 -0.10 0.00 -0.07 -0.04 0.04 0.07 0.05 -0.04 -0.07 10 6 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.02 0.02 0.11 -0.28 -0.16 -0.11 0.28 0.16 12 6 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.08 0.00 13 1 0.00 -0.46 0.00 0.00 0.32 0.00 0.00 0.37 0.00 14 1 0.00 0.50 0.00 0.00 0.36 0.00 0.00 0.30 0.00 15 6 -0.05 -0.01 -0.03 0.00 -0.09 -0.01 0.01 -0.09 -0.01 16 1 0.10 0.00 0.07 -0.04 -0.04 0.07 -0.05 -0.04 0.07 17 6 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 0.02 -0.02 0.11 0.28 -0.16 0.11 0.28 -0.16 19 6 0.05 -0.01 0.03 0.00 -0.09 0.01 -0.01 -0.09 0.01 20 1 -0.10 0.00 -0.07 0.04 -0.04 -0.07 0.05 -0.04 -0.07 21 6 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 22 1 0.00 0.02 0.02 -0.11 0.28 0.16 -0.11 0.28 0.16 31 32 33 A A A Frequencies -- 1123.9608 1124.6044 1124.8083 Red. masses -- 1.0168 1.0199 1.0204 Frc consts -- 0.7568 0.7600 0.7607 IR Inten -- 0.1909 0.0000 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.00 -0.26 0.00 -0.03 0.00 0.02 0.04 0.00 -0.02 3 1 0.00 -0.27 0.00 -0.01 0.00 0.04 0.01 0.00 -0.04 4 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 -0.21 0.13 0.30 -0.14 0.10 0.21 0.15 -0.10 -0.22 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.04 0.15 -0.07 0.13 0.35 -0.19 -0.13 -0.35 0.19 8 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.21 0.13 -0.30 -0.14 -0.10 0.21 0.14 0.10 -0.21 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 -0.04 0.15 0.07 0.13 -0.35 -0.19 -0.13 0.34 0.19 12 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 0.00 -0.27 0.00 0.01 0.00 -0.04 0.01 0.00 -0.04 14 1 0.00 -0.26 0.00 0.03 0.00 -0.02 0.04 0.00 -0.02 15 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.21 0.13 0.30 0.14 -0.10 -0.21 0.14 -0.10 -0.21 17 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.04 0.15 -0.07 -0.13 -0.35 0.19 -0.13 -0.34 0.19 19 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 20 1 0.21 0.13 -0.30 0.14 0.10 -0.21 0.15 0.10 -0.22 21 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 -0.04 0.15 0.07 -0.13 0.35 0.19 -0.13 0.35 0.19 34 35 36 A A A Frequencies -- 1124.8188 1158.9990 1160.5704 Red. masses -- 1.0176 3.4652 3.9371 Frc consts -- 0.7585 2.7425 3.1244 IR Inten -- 0.0001 0.8454 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.00 -0.12 -0.09 0.00 0.14 2 1 0.00 0.26 0.00 0.27 0.00 -0.16 -0.22 0.00 0.15 3 1 0.00 0.26 0.00 0.05 0.00 -0.30 -0.06 0.00 0.27 4 6 0.00 0.01 0.00 -0.02 0.12 0.04 0.03 -0.13 -0.04 5 1 0.20 -0.12 -0.30 0.10 0.05 -0.15 -0.11 -0.05 0.17 6 6 0.01 -0.01 -0.01 -0.04 0.15 0.06 0.04 -0.17 -0.06 7 1 -0.05 -0.15 0.07 0.00 0.25 0.00 0.01 -0.25 -0.01 8 6 0.00 0.01 0.00 -0.02 -0.12 0.04 0.03 0.13 -0.04 9 1 -0.20 -0.13 0.31 0.10 -0.05 -0.15 -0.11 0.05 0.17 10 6 -0.01 -0.01 0.01 -0.04 -0.15 0.06 0.04 0.17 -0.06 11 1 0.05 -0.16 -0.07 0.00 -0.25 0.00 0.01 0.25 -0.01 12 6 0.00 0.00 0.00 0.08 0.00 -0.12 0.09 0.00 -0.14 13 1 0.00 -0.26 0.00 0.05 0.00 -0.30 0.06 0.00 -0.27 14 1 0.00 -0.26 0.00 0.27 0.00 -0.16 0.22 0.00 -0.15 15 6 0.00 -0.01 0.00 -0.02 0.12 0.04 -0.03 0.13 0.04 16 1 -0.20 0.13 0.31 0.10 0.05 -0.15 0.11 0.05 -0.17 17 6 -0.01 0.01 0.01 -0.04 0.15 0.06 -0.04 0.17 0.06 18 1 0.05 0.16 -0.07 0.00 0.25 0.00 -0.01 0.25 0.01 19 6 0.00 -0.01 0.00 -0.02 -0.12 0.04 -0.03 -0.13 0.04 20 1 0.20 0.12 -0.30 0.10 -0.05 -0.15 0.11 -0.05 -0.17 21 6 0.01 0.01 -0.01 -0.04 -0.15 0.06 -0.04 -0.17 0.06 22 1 -0.05 0.15 0.07 0.00 -0.25 0.00 -0.01 -0.25 0.01 37 38 39 A A A Frequencies -- 1233.6300 1240.7115 1250.7809 Red. masses -- 1.2220 1.1687 1.3426 Frc consts -- 1.0957 1.0600 1.2376 IR Inten -- 106.7600 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.08 -0.05 0.00 0.07 0.00 -0.10 0.00 2 1 -0.47 0.00 0.12 0.46 0.00 -0.12 0.00 0.29 0.00 3 1 0.06 0.00 0.49 -0.05 0.00 -0.51 0.00 0.29 0.00 4 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 -0.03 5 1 0.01 0.00 -0.02 -0.01 0.01 0.02 -0.16 0.11 0.24 6 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 0.04 -0.02 7 1 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.07 -0.21 0.11 8 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 0.03 9 1 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.16 0.11 -0.24 10 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.04 0.02 11 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.07 -0.21 -0.11 12 6 0.05 0.00 -0.08 0.04 0.00 -0.07 0.00 0.10 0.00 13 1 0.06 0.00 0.50 0.05 0.00 0.51 0.00 -0.29 0.00 14 1 -0.48 0.00 0.12 -0.46 0.00 0.12 0.00 -0.29 0.00 15 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 0.00 0.03 16 1 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.16 -0.11 -0.24 17 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.04 0.02 18 1 -0.01 0.00 0.02 -0.01 0.00 0.01 0.07 0.21 -0.11 19 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 -0.03 20 1 0.01 0.00 -0.02 0.01 0.01 -0.02 -0.16 -0.11 0.24 21 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.04 -0.02 22 1 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.07 0.21 0.11 40 41 42 A A A Frequencies -- 1251.3104 1259.4665 1259.8309 Red. masses -- 1.3285 2.7212 2.7593 Frc consts -- 1.2255 2.5432 2.5803 IR Inten -- 8.6811 0.0001 25.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 2 1 0.00 -0.29 0.00 0.00 0.20 0.00 0.00 -0.22 0.00 3 1 0.00 -0.29 0.00 0.00 0.19 0.00 0.00 -0.22 0.00 4 6 -0.02 0.01 0.03 -0.05 0.10 0.07 0.05 -0.10 -0.07 5 1 0.16 -0.11 -0.24 0.02 0.03 -0.04 -0.02 -0.04 0.02 6 6 -0.01 -0.04 0.02 0.00 -0.05 0.00 0.00 0.05 0.00 7 1 0.08 0.22 -0.11 0.13 0.34 -0.20 -0.13 -0.33 0.19 8 6 0.02 0.01 -0.03 0.05 0.10 -0.07 -0.05 -0.10 0.07 9 1 -0.16 -0.11 0.24 -0.02 0.03 0.04 0.02 -0.04 -0.02 10 6 0.01 -0.04 -0.02 0.00 -0.05 0.00 0.00 0.05 0.00 11 1 -0.08 0.22 0.11 -0.13 0.34 0.20 0.13 -0.33 -0.19 12 6 0.00 0.09 0.00 0.00 0.20 0.00 0.00 0.20 0.00 13 1 0.00 -0.28 0.00 0.00 -0.20 0.00 0.00 -0.21 0.00 14 1 0.00 -0.29 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 15 6 -0.02 0.01 0.03 0.05 -0.10 -0.07 0.05 -0.10 -0.07 16 1 0.16 -0.11 -0.24 -0.02 -0.03 0.04 -0.02 -0.04 0.02 17 6 -0.01 -0.04 0.02 0.00 0.05 0.00 0.00 0.05 0.00 18 1 0.08 0.22 -0.11 -0.13 -0.34 0.20 -0.13 -0.33 0.19 19 6 0.02 0.01 -0.03 -0.05 -0.10 0.07 -0.05 -0.10 0.07 20 1 -0.16 -0.11 0.24 0.02 -0.03 -0.04 0.02 -0.04 -0.02 21 6 0.01 -0.04 -0.02 0.00 0.05 0.00 0.00 0.05 0.00 22 1 -0.08 0.22 0.11 0.13 -0.34 -0.20 0.13 -0.33 -0.19 43 44 45 A A A Frequencies -- 1333.8620 1333.9202 1636.2140 Red. masses -- 2.9426 2.9435 8.0622 Frc consts -- 3.0846 3.0858 12.7170 IR Inten -- 7.0919 0.0015 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 0.04 0.00 -0.06 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.02 0.00 -0.03 0.08 0.00 0.01 3 1 -0.02 0.00 0.03 0.02 0.00 -0.03 -0.04 0.00 -0.06 4 6 0.04 -0.07 -0.06 -0.04 0.07 0.06 -0.16 -0.09 0.23 5 1 -0.20 0.10 0.29 0.20 -0.10 -0.30 -0.01 -0.20 0.01 6 6 0.00 0.17 -0.01 0.00 -0.18 0.01 0.14 0.09 -0.21 7 1 -0.10 -0.17 0.15 0.11 0.18 -0.16 0.11 -0.03 -0.17 8 6 0.04 0.07 -0.06 -0.04 -0.07 0.06 -0.16 0.09 0.23 9 1 -0.20 -0.10 0.29 0.20 0.10 -0.30 -0.01 0.20 0.01 10 6 0.00 -0.17 -0.01 0.00 0.18 0.01 0.14 -0.09 -0.21 11 1 -0.10 0.17 0.15 0.11 -0.18 -0.16 0.11 0.03 -0.17 12 6 -0.04 0.00 0.06 -0.04 0.00 0.05 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 -0.02 0.00 0.03 0.04 0.00 0.07 14 1 -0.02 0.00 0.03 -0.02 0.00 0.03 -0.08 0.00 -0.01 15 6 0.04 -0.07 -0.06 0.04 -0.07 -0.06 0.16 0.09 -0.24 16 1 -0.20 0.10 0.30 -0.20 0.10 0.29 0.01 0.20 -0.02 17 6 0.00 0.18 -0.01 0.00 0.17 -0.01 -0.14 -0.09 0.21 18 1 -0.11 -0.18 0.16 -0.10 -0.17 0.15 -0.12 0.03 0.17 19 6 0.04 0.07 -0.06 0.04 0.07 -0.06 0.16 -0.09 -0.24 20 1 -0.20 -0.10 0.30 -0.20 -0.10 0.29 0.01 -0.20 -0.02 21 6 0.00 -0.18 -0.01 0.00 -0.17 -0.01 -0.14 0.09 0.21 22 1 -0.11 0.18 0.16 -0.10 0.17 0.15 -0.12 -0.03 0.17 46 47 48 A A A Frequencies -- 1636.6885 1701.5794 1701.6408 Red. masses -- 8.0976 7.9303 7.9216 Frc consts -- 12.7803 13.5283 13.5145 IR Inten -- 12.2535 4.9280 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 2 1 -0.07 0.00 -0.01 0.00 -0.13 0.00 0.00 0.14 0.00 3 1 0.03 0.00 0.06 0.00 -0.12 0.00 0.00 0.14 0.00 4 6 0.16 0.09 -0.24 -0.14 -0.06 0.21 0.15 0.07 -0.23 5 1 0.01 0.20 -0.02 -0.01 -0.16 0.02 0.01 0.17 -0.02 6 6 -0.14 -0.09 0.21 0.15 0.10 -0.22 -0.16 -0.11 0.24 7 1 -0.12 0.03 0.17 0.03 -0.20 -0.05 -0.03 0.22 0.05 8 6 0.16 -0.09 -0.24 0.14 -0.06 -0.21 -0.15 0.07 0.23 9 1 0.01 -0.20 -0.02 0.01 -0.16 -0.02 -0.01 0.17 0.02 10 6 -0.14 0.09 0.21 -0.15 0.10 0.22 0.16 -0.11 -0.24 11 1 -0.12 -0.03 0.17 -0.03 -0.20 0.05 0.03 0.22 -0.05 12 6 -0.01 0.00 0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.03 0.00 0.06 0.00 -0.14 0.00 0.00 -0.13 0.00 14 1 -0.07 0.00 -0.01 0.00 -0.14 0.00 0.00 -0.13 0.00 15 6 0.16 0.09 -0.23 -0.15 -0.07 0.23 -0.14 -0.06 0.21 16 1 0.01 0.20 -0.02 -0.01 -0.17 0.02 -0.01 -0.16 0.02 17 6 -0.14 -0.09 0.21 0.16 0.11 -0.24 0.15 0.10 -0.21 18 1 -0.12 0.03 0.17 0.03 -0.22 -0.05 0.03 -0.20 -0.05 19 6 0.16 -0.09 -0.23 0.15 -0.07 -0.23 0.14 -0.06 -0.21 20 1 0.01 -0.20 -0.02 0.01 -0.17 -0.02 0.01 -0.16 -0.02 21 6 -0.14 0.09 0.21 -0.16 0.11 0.24 -0.15 0.10 0.21 22 1 -0.12 -0.03 0.17 -0.03 -0.22 0.05 -0.03 -0.20 0.05 49 50 51 A A A Frequencies -- 2664.5219 2667.3606 2740.0015 Red. masses -- 1.0822 1.0824 1.0493 Frc consts -- 4.5269 4.5373 4.6412 IR Inten -- 0.0010 216.0235 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.05 0.00 -0.03 0.02 0.00 -0.04 2 1 0.10 0.00 0.39 0.11 0.00 0.42 0.18 0.00 0.54 3 1 0.58 0.00 -0.05 0.55 0.00 -0.05 -0.41 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.02 -0.02 0.03 12 6 0.05 0.00 0.03 -0.05 0.00 -0.03 -0.02 0.00 0.04 13 1 -0.57 0.00 0.05 0.55 0.00 -0.05 0.41 0.00 0.00 14 1 -0.10 0.00 -0.39 0.11 0.00 0.42 -0.18 0.00 -0.54 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.03 52 53 54 A A A Frequencies -- 2743.3286 2777.0405 2778.0746 Red. masses -- 1.0492 1.0739 1.0737 Frc consts -- 4.6521 4.8797 4.8824 IR Inten -- 169.7309 0.0001 71.6432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.18 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.43 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.01 -0.03 0.01 5 1 0.00 0.02 -0.01 0.08 0.39 -0.12 0.07 0.36 -0.11 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 7 1 -0.02 0.02 0.03 0.13 -0.15 -0.19 0.15 -0.17 -0.22 8 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.01 9 1 0.00 -0.02 -0.01 -0.08 0.39 0.12 -0.07 0.36 0.11 10 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 11 1 -0.02 -0.02 0.03 -0.13 -0.15 0.19 -0.15 -0.17 0.22 12 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.43 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.03 0.01 16 1 0.00 0.02 -0.01 -0.08 -0.39 0.12 0.07 0.36 -0.11 17 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 18 1 -0.02 0.02 0.03 -0.13 0.15 0.19 0.15 -0.17 -0.22 19 6 0.00 0.01 0.00 -0.01 0.03 0.01 0.01 -0.03 -0.01 20 1 0.00 -0.02 -0.01 0.08 -0.39 -0.12 -0.07 0.36 0.11 21 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 22 1 -0.02 -0.02 0.03 0.13 0.15 -0.19 -0.15 -0.17 0.22 55 56 57 A A A Frequencies -- 2779.8723 2779.9349 2785.1740 Red. masses -- 1.0733 1.0734 1.0807 Frc consts -- 4.8867 4.8874 4.9393 IR Inten -- 262.4140 0.0018 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.00 -0.02 0.01 5 1 0.07 0.37 -0.11 0.08 0.37 -0.11 0.05 0.26 -0.08 6 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.02 -0.02 -0.02 7 1 0.15 -0.17 -0.22 0.15 -0.17 -0.22 -0.20 0.22 0.29 8 6 -0.01 0.03 0.01 -0.01 0.03 0.01 0.00 -0.02 -0.01 9 1 0.07 -0.37 -0.11 0.07 -0.37 -0.11 -0.05 0.26 0.08 10 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.02 0.02 11 1 0.15 0.16 -0.21 0.15 0.17 -0.22 0.20 0.22 -0.29 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 15 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 0.02 -0.01 16 1 0.08 0.37 -0.11 -0.07 -0.36 0.11 -0.05 -0.26 0.08 17 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.02 0.02 0.02 18 1 0.15 -0.17 -0.22 -0.15 0.17 0.22 0.20 -0.22 -0.29 19 6 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 20 1 0.08 -0.37 -0.11 -0.07 0.36 0.11 0.05 -0.26 -0.08 21 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.02 0.02 -0.02 22 1 0.15 0.17 -0.22 -0.15 -0.17 0.22 -0.20 -0.22 0.29 58 59 60 A A A Frequencies -- 2785.9105 2795.1516 2796.3235 Red. masses -- 1.0810 1.0922 1.0923 Frc consts -- 4.9433 5.0275 5.0322 IR Inten -- 250.4251 63.0008 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 0.00 0.04 3 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 4 6 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.01 5 1 -0.06 -0.30 0.09 0.06 0.29 -0.09 -0.06 -0.29 0.09 6 6 -0.01 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.02 0.02 7 1 0.18 -0.20 -0.27 -0.19 0.21 0.27 0.18 -0.21 -0.27 8 6 -0.01 0.02 0.01 -0.01 0.03 0.01 0.01 -0.03 -0.01 9 1 0.06 -0.30 -0.09 0.06 -0.29 -0.09 -0.06 0.29 0.09 10 6 0.01 0.02 -0.02 0.02 0.02 -0.02 -0.02 -0.02 0.02 11 1 -0.18 -0.20 0.27 -0.19 -0.21 0.27 0.18 0.21 -0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.04 15 6 0.01 0.02 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 16 1 -0.06 -0.30 0.09 0.06 0.29 -0.09 0.06 0.29 -0.09 17 6 -0.01 0.02 0.02 0.02 -0.02 -0.02 0.02 -0.02 -0.02 18 1 0.18 -0.20 -0.27 -0.19 0.21 0.27 -0.18 0.21 0.27 19 6 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 20 1 0.06 -0.30 -0.09 0.06 -0.29 -0.09 0.06 -0.29 -0.09 21 6 0.01 0.02 -0.02 0.02 0.02 -0.02 0.02 0.02 -0.02 22 1 -0.18 -0.20 0.27 -0.19 -0.21 0.27 -0.18 -0.21 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 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 -- 742.083182295.527632406.48774 X 0.99997 0.00000 -0.00728 Y 0.00000 1.00000 0.00000 Z 0.00728 0.00000 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11672 0.03773 0.03599 Rotational constants (GHZ): 2.43199 0.78620 0.74995 Zero-point vibrational energy 458392.8 (Joules/Mol) 109.55852 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.12 41.39 46.20 56.79 82.17 (Kelvin) 143.10 469.15 491.55 659.15 659.37 1044.98 1045.40 1053.68 1069.12 1073.18 1073.77 1198.59 1208.61 1272.93 1276.28 1371.28 1371.63 1406.04 1409.26 1485.86 1486.16 1515.22 1516.91 1531.00 1533.32 1617.13 1618.05 1618.35 1618.36 1667.54 1669.80 1774.92 1785.10 1799.59 1800.35 1812.09 1812.61 1919.13 1919.21 2354.14 2354.83 2448.19 2448.28 3833.65 3837.73 3942.25 3947.03 3995.54 3997.02 3999.61 3999.70 4007.24 4008.30 4021.59 4023.28 Zero-point correction= 0.174593 (Hartree/Particle) Thermal correction to Energy= 0.185211 Thermal correction to Enthalpy= 0.186155 Thermal correction to Gibbs Free Energy= 0.133765 Sum of electronic and zero-point Energies= 0.274977 Sum of electronic and thermal Energies= 0.285595 Sum of electronic and thermal Enthalpies= 0.286539 Sum of electronic and thermal Free Energies= 0.234150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.222 37.117 110.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.548 Rotational 0.889 2.981 29.795 Vibrational 114.444 31.155 39.920 Vibration 1 0.593 1.986 7.249 Vibration 2 0.593 1.984 5.912 Vibration 3 0.594 1.983 5.695 Vibration 4 0.594 1.981 5.285 Vibration 5 0.596 1.975 4.555 Vibration 6 0.604 1.949 3.465 Vibration 7 0.710 1.623 1.279 Vibration 8 0.721 1.592 1.204 Vibration 9 0.816 1.343 0.772 Vibration 10 0.816 1.343 0.771 Q Log10(Q) Ln(Q) Total Bot 0.296672D-61 -61.527723 -141.672818 Total V=0 0.601359D+19 18.779134 43.240554 Vib (Bot) 0.685949D-75 -75.163708 -173.070834 Vib (Bot) 1 0.141148D+02 1.149674 2.647222 Vib (Bot) 2 0.719694D+01 0.857148 1.973656 Vib (Bot) 3 0.644753D+01 0.809393 1.863697 Vib (Bot) 4 0.524193D+01 0.719491 1.656690 Vib (Bot) 5 0.361721D+01 0.558374 1.285703 Vib (Bot) 6 0.206357D+01 0.314620 0.724440 Vib (Bot) 7 0.574386D+00 -0.240796 -0.554454 Vib (Bot) 8 0.542940D+00 -0.265248 -0.610756 Vib (Bot) 9 0.371833D+00 -0.429652 -0.989311 Vib (Bot) 10 0.371666D+00 -0.429847 -0.989760 Vib (V=0) 0.139043D+06 5.143149 11.842538 Vib (V=0) 1 0.146236D+02 1.165055 2.682638 Vib (V=0) 2 0.771429D+01 0.887296 2.043074 Vib (V=0) 3 0.696689D+01 0.843039 1.941168 Vib (V=0) 4 0.576572D+01 0.760854 1.751930 Vib (V=0) 5 0.415160D+01 0.618216 1.423494 Vib (V=0) 6 0.262329D+01 0.418846 0.964428 Vib (V=0) 7 0.126152D+01 0.100896 0.232321 Vib (V=0) 8 0.123809D+01 0.092754 0.213574 Vib (V=0) 9 0.112310D+01 0.050420 0.116097 Vib (V=0) 10 0.112301D+01 0.050382 0.116008 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596732D+08 7.775779 17.904394 Rotational 0.724779D+06 5.860206 13.493623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000193 0.000000248 0.000001491 2 1 -0.000000297 0.000000133 0.000000215 3 1 -0.000000819 -0.000000376 0.000000274 4 6 -0.000000810 0.000000999 0.000001192 5 1 0.000000480 0.000000366 -0.000001069 6 6 0.000001868 -0.000001990 -0.000001991 7 1 -0.000000283 -0.000001274 -0.000000264 8 6 -0.000004343 0.000001447 0.000006396 9 1 -0.000000292 0.000001290 0.000000254 10 6 0.000004642 -0.000000722 -0.000006600 11 1 0.000000026 -0.000000153 0.000000099 12 6 0.000000508 -0.000001340 -0.000001314 13 1 -0.000001569 0.000001170 0.000000527 14 1 0.000000110 0.000000048 0.000000507 15 6 0.000007024 0.000003661 -0.000009154 16 1 0.000000320 0.000000854 -0.000000503 17 6 -0.000006229 -0.000001405 0.000009749 18 1 -0.000000358 -0.000000061 0.000000393 19 6 0.000001264 -0.000001044 -0.000001275 20 1 -0.000000094 -0.000000263 0.000000103 21 6 -0.000001029 -0.000001547 0.000001110 22 1 0.000000074 -0.000000042 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009749 RMS 0.000002615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011579 RMS 0.000001539 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 --- 0.00106 0.00141 0.00149 0.00259 0.00559 Eigenvalues --- 0.00586 0.01025 0.01030 0.01412 0.01430 Eigenvalues --- 0.01559 0.01601 0.02333 0.02609 0.02863 Eigenvalues --- 0.03237 0.03533 0.03533 0.03984 0.04372 Eigenvalues --- 0.04946 0.04976 0.04991 0.05358 0.07014 Eigenvalues --- 0.07065 0.08844 0.08849 0.09038 0.09044 Eigenvalues --- 0.09345 0.09347 0.09537 0.09538 0.16987 Eigenvalues --- 0.16997 0.17446 0.17453 0.24371 0.24515 Eigenvalues --- 0.25419 0.25904 0.26179 0.26200 0.26981 Eigenvalues --- 0.27009 0.28208 0.28367 0.28586 0.28591 Eigenvalues --- 0.32694 0.32698 0.34214 0.34320 0.37954 Eigenvalues --- 0.37968 0.58639 0.58639 0.70718 0.70726 Angle between quadratic step and forces= 77.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009759 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 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 R2 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 R3 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R4 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R5 4.90165 0.00000 0.00000 -0.00001 -0.00001 4.90164 R6 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R7 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R8 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 R9 2.78719 0.00000 0.00000 0.00000 0.00000 2.78719 R10 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R11 2.55766 -0.00001 0.00000 -0.00001 -0.00001 2.55765 R12 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 R13 2.09714 0.00000 0.00000 0.00000 0.00000 2.09715 R14 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 R15 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R16 2.86106 0.00000 0.00000 0.00000 0.00000 2.86106 R17 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R18 2.55767 -0.00001 0.00000 -0.00002 -0.00002 2.55765 R19 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 R20 2.78719 0.00000 0.00000 0.00000 0.00000 2.78719 R21 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 R22 2.55765 0.00000 0.00000 0.00000 0.00000 2.55765 R23 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 A1 1.86529 0.00000 0.00000 0.00001 0.00001 1.86529 A2 1.95610 0.00000 0.00000 -0.00001 -0.00001 1.95609 A3 1.95610 0.00000 0.00000 0.00000 0.00000 1.95609 A4 1.94905 0.00000 0.00000 0.00000 0.00000 1.94905 A5 1.94906 0.00000 0.00000 -0.00001 -0.00001 1.94905 A6 1.79022 0.00000 0.00000 0.00000 0.00000 1.79023 A7 1.66578 0.00000 0.00000 -0.00001 -0.00001 1.66577 A8 2.12177 0.00000 0.00000 -0.00001 -0.00001 2.12177 A9 1.91233 0.00000 0.00000 -0.00001 -0.00001 1.91232 A10 2.24909 0.00000 0.00000 0.00002 0.00002 2.24910 A11 2.23714 0.00000 0.00000 0.00001 0.00001 2.23715 A12 1.90494 0.00000 0.00000 0.00001 0.00001 1.90495 A13 2.14109 0.00000 0.00000 -0.00001 -0.00001 2.14107 A14 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A15 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A16 2.24909 0.00000 0.00000 0.00001 0.00001 2.24910 A17 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A18 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A19 2.23715 0.00000 0.00000 0.00000 0.00000 2.23715 A20 1.86530 0.00000 0.00000 0.00000 0.00000 1.86529 A21 1.94904 0.00000 0.00000 0.00002 0.00002 1.94905 A22 1.94906 0.00000 0.00000 0.00000 0.00000 1.94905 A23 1.95610 0.00000 0.00000 0.00000 0.00000 1.95609 A24 1.95610 0.00000 0.00000 0.00000 0.00000 1.95609 A25 1.79023 0.00000 0.00000 0.00000 0.00000 1.79023 A26 1.66575 0.00000 0.00000 0.00002 0.00002 1.66577 A27 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A28 1.91231 0.00000 0.00000 0.00000 0.00000 1.91232 A29 2.24910 0.00000 0.00000 0.00000 0.00000 2.24910 A30 2.23715 0.00000 0.00000 0.00000 0.00000 2.23715 A31 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A32 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A33 2.12177 0.00000 0.00000 0.00000 0.00000 2.12177 A34 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A35 2.24910 0.00000 0.00000 0.00000 0.00000 2.24910 A36 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A37 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A38 2.23715 0.00000 0.00000 0.00000 0.00000 2.23715 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.99663 0.00000 0.00000 -0.00002 -0.00002 0.99661 D3 -0.99658 0.00000 0.00000 -0.00002 -0.00002 -0.99661 D4 -1.03735 0.00000 0.00000 0.00001 0.00001 -1.03734 D5 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 D6 1.05499 0.00000 0.00000 0.00001 0.00001 1.05500 D7 -2.08420 0.00000 0.00000 0.00001 0.00001 -2.08419 D8 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 D9 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D10 1.03734 0.00000 0.00000 0.00000 0.00000 1.03734 D11 -2.10666 0.00000 0.00000 0.00000 0.00000 -2.10666 D12 -1.05500 0.00000 0.00000 0.00000 0.00000 -1.05500 D13 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 D14 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D15 -0.00533 0.00000 0.00000 -0.00001 -0.00001 -0.00534 D16 -3.14144 0.00000 0.00000 -0.00015 -0.00015 3.14159 D17 -3.13953 0.00000 0.00000 0.00001 0.00001 -3.13951 D18 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00353 D19 0.00470 0.00000 0.00000 0.00000 0.00000 0.00471 D20 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14069 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D23 3.13637 0.00000 0.00000 -0.00001 -0.00001 3.13635 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 0.00353 0.00000 0.00000 0.00001 0.00001 0.00353 D26 3.13951 0.00000 0.00000 0.00001 0.00001 3.13951 D27 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D28 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D29 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D30 -0.99664 0.00000 0.00000 0.00004 0.00004 -0.99661 D31 0.99657 0.00000 0.00000 0.00004 0.00004 0.99661 D32 -1.05500 0.00000 0.00000 0.00000 0.00000 -1.05500 D33 2.08419 0.00000 0.00000 0.00000 0.00000 2.08419 D34 1.03733 0.00000 0.00000 0.00000 0.00000 1.03734 D35 -2.10666 0.00000 0.00000 0.00000 0.00000 -2.10666 D36 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D37 -0.00534 0.00000 0.00000 0.00000 0.00000 -0.00534 D38 1.05501 0.00000 0.00000 -0.00001 -0.00001 1.05500 D39 -2.08418 0.00000 0.00000 -0.00001 -0.00001 -2.08419 D40 -1.03733 0.00000 0.00000 0.00000 0.00000 -1.03734 D41 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 D42 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D43 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D44 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D45 0.00354 0.00000 0.00000 0.00000 0.00000 0.00353 D46 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D47 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.13635 0.00000 0.00000 0.00000 0.00000 3.13635 D50 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D53 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D54 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D55 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-3.256693D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1044 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.514 -DE/DX = 0.0 ! ! R4 R(1,8) 1.514 -DE/DX = 0.0 ! ! R5 R(3,13) 2.5938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0724 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3534 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0741 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4749 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0724 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3535 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0741 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1098 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1044 -DE/DX = 0.0 ! ! R15 R(12,15) 1.514 -DE/DX = 0.0 ! ! R16 R(12,19) 1.514 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0724 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3535 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0741 -DE/DX = 0.0 ! ! R20 R(17,21) 1.4749 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0724 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3534 -DE/DX = 0.0 ! ! R23 R(21,22) 1.0741 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.8731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.0763 -DE/DX = 0.0 ! ! A3 A(2,1,8) 112.0761 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.6722 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.6728 -DE/DX = 0.0 ! ! A6 A(4,1,8) 102.5722 -DE/DX = 0.0 ! ! A7 A(1,3,13) 95.4423 -DE/DX = 0.0 ! ! A8 A(1,4,5) 121.5685 -DE/DX = 0.0 ! ! A9 A(1,4,6) 109.5682 -DE/DX = 0.0 ! ! A10 A(5,4,6) 128.8631 -DE/DX = 0.0 ! ! A11 A(4,6,7) 128.1788 -DE/DX = 0.0 ! ! A12 A(4,6,10) 109.1453 -DE/DX = 0.0 ! ! A13 A(7,6,10) 122.6752 -DE/DX = 0.0 ! ! A14 A(1,8,9) 121.5684 -DE/DX = 0.0 ! ! A15 A(1,8,10) 109.5678 -DE/DX = 0.0 ! ! A16 A(9,8,10) 128.8636 -DE/DX = 0.0 ! ! A17 A(6,10,8) 109.1455 -DE/DX = 0.0 ! ! A18 A(6,10,11) 122.6745 -DE/DX = 0.0 ! ! A19 A(8,10,11) 128.1791 -DE/DX = 0.0 ! ! A20 A(13,12,14) 106.8737 -DE/DX = 0.0 ! ! A21 A(13,12,15) 111.6715 -DE/DX = 0.0 ! ! A22 A(13,12,19) 111.6727 -DE/DX = 0.0 ! ! A23 A(14,12,15) 112.0761 -DE/DX = 0.0 ! ! A24 A(14,12,19) 112.076 -DE/DX = 0.0 ! ! A25 A(15,12,19) 102.5727 -DE/DX = 0.0 ! ! A26 A(3,13,12) 95.4404 -DE/DX = 0.0 ! ! A27 A(12,15,16) 121.5683 -DE/DX = 0.0 ! ! A28 A(12,15,17) 109.5675 -DE/DX = 0.0 ! ! A29 A(16,15,17) 128.864 -DE/DX = 0.0 ! ! A30 A(15,17,18) 128.1794 -DE/DX = 0.0 ! ! A31 A(15,17,21) 109.1454 -DE/DX = 0.0 ! ! A32 A(18,17,21) 122.6745 -DE/DX = 0.0 ! ! A33 A(12,19,20) 121.5683 -DE/DX = 0.0 ! ! A34 A(12,19,21) 109.5677 -DE/DX = 0.0 ! ! A35 A(20,19,21) 128.8638 -DE/DX = 0.0 ! ! A36 A(17,21,19) 109.1458 -DE/DX = 0.0 ! ! A37 A(17,21,22) 122.6744 -DE/DX = 0.0 ! ! A38 A(19,21,22) 128.1791 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 180.0012 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) 57.1026 -DE/DX = 0.0 ! ! D3 D(8,1,3,13) -57.1001 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -59.4355 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 120.7026 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 60.4462 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -119.4157 -DE/DX = 0.0 ! ! D8 D(8,1,4,5) -179.8323 -DE/DX = 0.0 ! ! D9 D(8,1,4,6) 0.3058 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 59.4351 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -120.7025 -DE/DX = 0.0 ! ! D12 D(3,1,8,9) -60.4469 -DE/DX = 0.0 ! ! D13 D(3,1,8,10) 119.4155 -DE/DX = 0.0 ! ! D14 D(4,1,8,9) 179.832 -DE/DX = 0.0 ! ! D15 D(4,1,8,10) -0.3056 -DE/DX = 0.0 ! ! D16 D(1,3,13,12) 180.0087 -DE/DX = 0.0 ! ! D17 D(1,4,6,7) -179.8816 -DE/DX = 0.0 ! ! D18 D(1,4,6,10) -0.2026 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 0.2695 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 179.9485 -DE/DX = 0.0 ! ! D21 D(4,6,10,8) 0.0003 -DE/DX = 0.0 ! ! D22 D(4,6,10,11) -179.6994 -DE/DX = 0.0 ! ! D23 D(7,6,10,8) 179.7005 -DE/DX = 0.0 ! ! D24 D(7,6,10,11) 0.0008 -DE/DX = 0.0 ! ! D25 D(1,8,10,6) 0.2022 -DE/DX = 0.0 ! ! D26 D(1,8,10,11) 179.8806 -DE/DX = 0.0 ! ! D27 D(9,8,10,6) -179.9484 -DE/DX = 0.0 ! ! D28 D(9,8,10,11) -0.27 -DE/DX = 0.0 ! ! D29 D(14,12,13,3) 179.9982 -DE/DX = 0.0 ! ! D30 D(15,12,13,3) -57.1035 -DE/DX = 0.0 ! ! D31 D(19,12,13,3) 57.0992 -DE/DX = 0.0 ! ! D32 D(13,12,15,16) -60.447 -DE/DX = 0.0 ! ! D33 D(13,12,15,17) 119.4154 -DE/DX = 0.0 ! ! D34 D(14,12,15,16) 59.4349 -DE/DX = 0.0 ! ! D35 D(14,12,15,17) -120.7028 -DE/DX = 0.0 ! ! D36 D(19,12,15,16) 179.8318 -DE/DX = 0.0 ! ! D37 D(19,12,15,17) -0.3059 -DE/DX = 0.0 ! ! D38 D(13,12,19,20) 60.4477 -DE/DX = 0.0 ! ! D39 D(13,12,19,21) -119.4147 -DE/DX = 0.0 ! ! D40 D(14,12,19,20) -59.4349 -DE/DX = 0.0 ! ! D41 D(14,12,19,21) 120.7027 -DE/DX = 0.0 ! ! D42 D(15,12,19,20) -179.8319 -DE/DX = 0.0 ! ! D43 D(15,12,19,21) 0.3057 -DE/DX = 0.0 ! ! D44 D(12,15,17,18) 179.8809 -DE/DX = 0.0 ! ! D45 D(12,15,17,21) 0.2026 -DE/DX = 0.0 ! ! D46 D(16,15,17,18) -0.2698 -DE/DX = 0.0 ! ! D47 D(16,15,17,21) -179.948 -DE/DX = 0.0 ! ! D48 D(15,17,21,19) -0.0002 -DE/DX = 0.0 ! ! D49 D(15,17,21,22) 179.6995 -DE/DX = 0.0 ! ! D50 D(18,17,21,19) -179.6998 -DE/DX = 0.0 ! ! D51 D(18,17,21,22) 0.0 -DE/DX = 0.0 ! ! D52 D(12,19,21,17) -0.2023 -DE/DX = 0.0 ! ! D53 D(12,19,21,22) -179.8807 -DE/DX = 0.0 ! ! D54 D(20,19,21,17) 179.9483 -DE/DX = 0.0 ! ! D55 D(20,19,21,22) 0.2698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RPM6|ZDO|C10H12|SJ1815|11-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Cyc lopentadiene fixed coords opt+freq PM6||0,1|C,-1.27520763,-0.00002626, -1.2491165|H,-1.63092062,0.00000875,-2.29469979|H,-0.16606438,-0.00008 196,-1.2862112|C,-1.80840806,1.18133878,-0.46662618|H,-1.60680324,2.19 084471,-0.76709043|C,-2.52286031,0.73748058,0.59373889|H,-3.03192579,1 .31737805,1.34090517|C,-1.80854316,-1.18135522,-0.46666502|H,-1.607056 33,-2.1908764,-0.76716734|C,-2.52294905,-0.73743823,0.59371445|H,-3.03 209739,-1.31728792,1.34085858|C,1.27525342,-0.00008273,1.24914339|H,0. 16611561,-0.00019484,1.28627393|H,1.63101069,-0.00007277,2.29471033|C, 1.80858952,-1.18137031,0.4666283|H,1.6071463,-2.19090595,0.76710719|C, 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 12:06:53 2017.