Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379420/Gau-3980.inp" -scrdir="/scratch/webmo-13362/379420/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3981. 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: EM64L-G09RevD.01 24-Apr-2013 10-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C21H30O2 THC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 O 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 6 B9 5 A8 4 D7 0 C 5 B10 4 A9 3 D8 0 C 11 B11 5 A10 4 D9 0 C 12 B12 11 A11 5 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 13 A17 12 D16 0 H 14 B19 13 A18 12 D17 0 H 13 B20 12 A19 11 D18 0 H 13 B21 12 A20 11 D19 0 H 12 B22 11 A21 5 D20 0 H 12 B23 11 A22 5 D21 0 H 11 B24 12 A23 13 D22 0 H 11 B25 12 A24 13 D23 0 H 4 B26 3 A25 2 D24 0 O 3 B27 2 A26 7 D25 0 C 28 B28 3 A27 2 D26 0 C 29 B29 28 A28 3 D27 0 H 30 B30 29 A29 28 D28 0 H 30 B31 29 A30 28 D29 0 H 30 B32 29 A31 28 D30 0 C 29 B33 28 A32 3 D31 0 H 34 B34 29 A33 28 D32 0 H 34 B35 29 A34 28 D33 0 H 34 B36 29 A35 28 D34 0 C 29 B37 28 A36 3 D35 0 C 38 B38 29 A37 28 D36 0 C 39 B39 38 A38 29 D37 0 C 40 B40 39 A39 38 D38 0 C 1 B41 2 A40 3 D39 0 H 42 B42 1 A41 2 D40 0 C 41 B43 42 A42 1 D41 0 H 44 B44 41 A43 42 D42 0 H 44 B45 41 A44 42 D43 0 H 44 B46 41 A45 42 D44 0 H 40 B47 41 A46 42 D45 0 H 40 B48 41 A47 42 D46 0 H 39 B49 38 A48 29 D47 0 H 39 B50 38 A49 29 D48 0 H 38 B51 29 A50 28 D49 0 H 1 B52 2 A51 3 D50 0 Variables: B1 1.52074 B2 1.35229 B3 1.3456 B4 1.34067 B5 1.34003 B6 1.34372 B7 1.36168 B8 0.97092 B9 1.10294 B10 1.51397 B11 1.53674 B12 1.53739 B13 1.53683 B14 1.53453 B15 1.11479 B16 1.11451 B17 1.11444 B18 1.11629 B19 1.11635 B20 1.11567 B21 1.11597 B22 1.11611 B23 1.1161 B24 1.11543 B25 1.11517 B26 1.10318 B27 1.37141 B28 1.41983 B29 1.54407 B30 1.11287 B31 1.11426 B32 1.11417 B33 1.54197 B34 1.11329 B35 1.11238 B36 1.114 B37 1.53799 B38 1.53581 B39 1.53749 B40 1.51138 B41 1.5124 B42 1.09932 B43 1.50974 B44 1.11357 B45 1.11357 B46 1.11372 B47 1.11546 B48 1.11536 B49 1.11538 B50 1.11428 B51 1.11821 B52 1.11536 A1 119.51902 A2 118.24941 A3 122.97531 A4 117.25818 A5 122.04992 A6 118.39324 A7 108.08897 A8 119.21965 A9 121.01908 A10 111.15804 A11 111.83188 A12 112.02553 A13 111.79781 A14 110.99539 A15 111.11971 A16 111.1561 A17 109.57763 A18 109.53289 A19 109.32907 A20 109.39455 A21 109.39677 A22 109.4733 A23 109.96127 A24 109.71889 A25 118.51425 A26 123.99332 A27 117.11788 A28 105.94651 A29 112.11256 A30 110.99526 A31 111.54204 A32 109.5363 A33 111.11299 A34 113.07065 A35 110.96395 A36 106.86869 A37 116.93169 A38 109.56698 A39 113.96069 A40 116.91531 A41 119.20329 A42 121.92124 A43 110.11391 A44 110.18231 A45 112.84396 A46 106.76217 A47 109.7467 A48 109.54718 A49 112.04092 A50 105.37509 A51 105.09219 D1 178.7412 D2 0.5432 D3 -1.95368 D4 1.4598 D5 -177.8888 D6 7.4088 D7 -178.00041 D8 179.94731 D9 -79.53613 D10 -178.58469 D11 -178.22626 D12 179.15824 D13 -179.76011 D14 -59.9608 D15 60.33953 D16 -59.44418 D17 58.05178 D18 -56.93115 D19 60.36902 D20 -57.26728 D21 60.13722 D22 60.21847 D23 -56.15274 D24 -178.86175 D25 -174.76617 D26 22.23935 D27 -172.17597 D28 -173.48592 D29 -54.20792 D30 65.24545 D31 71.01222 D32 179.07555 D33 -59.99913 D34 59.66332 D35 -53.0335 D36 -174.85638 D37 168.84612 D38 34.82101 D39 130.78504 D40 23.48508 D41 -178.65978 D42 122.36229 D43 -118.04081 D44 2.23278 D45 116.15987 D46 -127.73512 D47 -70.34236 D48 47.81311 D49 -55.73099 D50 -111.73241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5207 estimate D2E/DX2 ! ! R2 R(1,38) 1.5385 estimate D2E/DX2 ! ! R3 R(1,42) 1.5124 estimate D2E/DX2 ! ! R4 R(1,53) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.3523 estimate D2E/DX2 ! ! R6 R(2,7) 1.3513 estimate D2E/DX2 ! ! R7 R(3,4) 1.3456 estimate D2E/DX2 ! ! R8 R(3,28) 1.3714 estimate D2E/DX2 ! ! R9 R(4,5) 1.3407 estimate D2E/DX2 ! ! R10 R(4,27) 1.1032 estimate D2E/DX2 ! ! R11 R(5,6) 1.34 estimate D2E/DX2 ! ! R12 R(5,11) 1.514 estimate D2E/DX2 ! ! R13 R(6,7) 1.3437 estimate D2E/DX2 ! ! R14 R(6,10) 1.1029 estimate D2E/DX2 ! ! R15 R(7,8) 1.3617 estimate D2E/DX2 ! ! R16 R(8,9) 0.9709 estimate D2E/DX2 ! ! R17 R(11,12) 1.5367 estimate D2E/DX2 ! ! R18 R(11,25) 1.1154 estimate D2E/DX2 ! ! R19 R(11,26) 1.1152 estimate D2E/DX2 ! ! R20 R(12,13) 1.5374 estimate D2E/DX2 ! ! R21 R(12,23) 1.1161 estimate D2E/DX2 ! ! R22 R(12,24) 1.1161 estimate D2E/DX2 ! ! R23 R(13,14) 1.5368 estimate D2E/DX2 ! ! R24 R(13,21) 1.1157 estimate D2E/DX2 ! ! R25 R(13,22) 1.116 estimate D2E/DX2 ! ! R26 R(14,15) 1.5345 estimate D2E/DX2 ! ! R27 R(14,19) 1.1163 estimate D2E/DX2 ! ! R28 R(14,20) 1.1164 estimate D2E/DX2 ! ! R29 R(15,16) 1.1148 estimate D2E/DX2 ! ! R30 R(15,17) 1.1145 estimate D2E/DX2 ! ! R31 R(15,18) 1.1144 estimate D2E/DX2 ! ! R32 R(28,29) 1.4198 estimate D2E/DX2 ! ! R33 R(29,30) 1.5441 estimate D2E/DX2 ! ! R34 R(29,34) 1.542 estimate D2E/DX2 ! ! R35 R(29,38) 1.538 estimate D2E/DX2 ! ! R36 R(30,31) 1.1129 estimate D2E/DX2 ! ! R37 R(30,32) 1.1143 estimate D2E/DX2 ! ! R38 R(30,33) 1.1142 estimate D2E/DX2 ! ! R39 R(34,35) 1.1133 estimate D2E/DX2 ! ! R40 R(34,36) 1.1124 estimate D2E/DX2 ! ! R41 R(34,37) 1.114 estimate D2E/DX2 ! ! R42 R(38,39) 1.5358 estimate D2E/DX2 ! ! R43 R(38,52) 1.1182 estimate D2E/DX2 ! ! R44 R(39,40) 1.5375 estimate D2E/DX2 ! ! R45 R(39,50) 1.1154 estimate D2E/DX2 ! ! R46 R(39,51) 1.1143 estimate D2E/DX2 ! ! R47 R(40,41) 1.5114 estimate D2E/DX2 ! ! R48 R(40,48) 1.1155 estimate D2E/DX2 ! ! R49 R(40,49) 1.1154 estimate D2E/DX2 ! ! R50 R(41,42) 1.3443 estimate D2E/DX2 ! ! R51 R(41,44) 1.5097 estimate D2E/DX2 ! ! R52 R(42,43) 1.0993 estimate D2E/DX2 ! ! R53 R(44,45) 1.1136 estimate D2E/DX2 ! ! R54 R(44,46) 1.1136 estimate D2E/DX2 ! ! R55 R(44,47) 1.1137 estimate D2E/DX2 ! ! A1 A(2,1,38) 111.7882 estimate D2E/DX2 ! ! A2 A(2,1,42) 116.9153 estimate D2E/DX2 ! ! A3 A(2,1,53) 105.0922 estimate D2E/DX2 ! ! A4 A(38,1,42) 106.398 estimate D2E/DX2 ! ! A5 A(38,1,53) 110.2283 estimate D2E/DX2 ! ! A6 A(42,1,53) 106.2263 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.519 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.291 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.1357 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.2494 estimate D2E/DX2 ! ! A11 A(2,3,28) 123.9933 estimate D2E/DX2 ! ! A12 A(4,3,28) 117.6522 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.9753 estimate D2E/DX2 ! ! A14 A(3,4,27) 118.5142 estimate D2E/DX2 ! ! A15 A(5,4,27) 118.5079 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.2582 estimate D2E/DX2 ! ! A17 A(4,5,11) 121.0191 estimate D2E/DX2 ! ! A18 A(6,5,11) 121.6945 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.0499 estimate D2E/DX2 ! ! A20 A(5,6,10) 119.2197 estimate D2E/DX2 ! ! A21 A(7,6,10) 118.7283 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.2861 estimate D2E/DX2 ! ! A23 A(2,7,8) 122.2977 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.3932 estimate D2E/DX2 ! ! A25 A(7,8,9) 108.089 estimate D2E/DX2 ! ! A26 A(5,11,12) 111.158 estimate D2E/DX2 ! ! A27 A(5,11,25) 109.3186 estimate D2E/DX2 ! ! A28 A(5,11,26) 110.4281 estimate D2E/DX2 ! ! A29 A(12,11,25) 109.9613 estimate D2E/DX2 ! ! A30 A(12,11,26) 109.7189 estimate D2E/DX2 ! ! A31 A(25,11,26) 106.1309 estimate D2E/DX2 ! ! A32 A(11,12,13) 111.8319 estimate D2E/DX2 ! ! A33 A(11,12,23) 109.3968 estimate D2E/DX2 ! ! A34 A(11,12,24) 109.4733 estimate D2E/DX2 ! ! A35 A(13,12,23) 109.3664 estimate D2E/DX2 ! ! A36 A(13,12,24) 109.2938 estimate D2E/DX2 ! ! A37 A(23,12,24) 107.3733 estimate D2E/DX2 ! ! A38 A(12,13,14) 112.0255 estimate D2E/DX2 ! ! A39 A(12,13,21) 109.3291 estimate D2E/DX2 ! ! A40 A(12,13,22) 109.3946 estimate D2E/DX2 ! ! A41 A(14,13,21) 109.2848 estimate D2E/DX2 ! ! A42 A(14,13,22) 109.3359 estimate D2E/DX2 ! ! A43 A(21,13,22) 107.3571 estimate D2E/DX2 ! ! A44 A(13,14,15) 111.7978 estimate D2E/DX2 ! ! A45 A(13,14,19) 109.5776 estimate D2E/DX2 ! ! A46 A(13,14,20) 109.5329 estimate D2E/DX2 ! ! A47 A(15,14,19) 109.3496 estimate D2E/DX2 ! ! A48 A(15,14,20) 109.1432 estimate D2E/DX2 ! ! A49 A(19,14,20) 107.3331 estimate D2E/DX2 ! ! A50 A(14,15,16) 110.9954 estimate D2E/DX2 ! ! A51 A(14,15,17) 111.1197 estimate D2E/DX2 ! ! A52 A(14,15,18) 111.1561 estimate D2E/DX2 ! ! A53 A(16,15,17) 107.6803 estimate D2E/DX2 ! ! A54 A(16,15,18) 107.7413 estimate D2E/DX2 ! ! A55 A(17,15,18) 107.9917 estimate D2E/DX2 ! ! A56 A(3,28,29) 117.1179 estimate D2E/DX2 ! ! A57 A(28,29,30) 105.9465 estimate D2E/DX2 ! ! A58 A(28,29,34) 109.5363 estimate D2E/DX2 ! ! A59 A(28,29,38) 106.8687 estimate D2E/DX2 ! ! A60 A(30,29,34) 108.4732 estimate D2E/DX2 ! ! A61 A(30,29,38) 111.6152 estimate D2E/DX2 ! ! A62 A(34,29,38) 114.072 estimate D2E/DX2 ! ! A63 A(29,30,31) 112.1126 estimate D2E/DX2 ! ! A64 A(29,30,32) 110.9953 estimate D2E/DX2 ! ! A65 A(29,30,33) 111.542 estimate D2E/DX2 ! ! A66 A(31,30,32) 106.7458 estimate D2E/DX2 ! ! A67 A(31,30,33) 108.0029 estimate D2E/DX2 ! ! A68 A(32,30,33) 107.1842 estimate D2E/DX2 ! ! A69 A(29,34,35) 111.113 estimate D2E/DX2 ! ! A70 A(29,34,36) 113.0707 estimate D2E/DX2 ! ! A71 A(29,34,37) 110.9639 estimate D2E/DX2 ! ! A72 A(35,34,36) 107.4531 estimate D2E/DX2 ! ! A73 A(35,34,37) 107.3929 estimate D2E/DX2 ! ! A74 A(36,34,37) 106.557 estimate D2E/DX2 ! ! A75 A(1,38,29) 110.7538 estimate D2E/DX2 ! ! A76 A(1,38,39) 107.6778 estimate D2E/DX2 ! ! A77 A(1,38,52) 108.4208 estimate D2E/DX2 ! ! A78 A(29,38,39) 116.9317 estimate D2E/DX2 ! ! A79 A(29,38,52) 105.3751 estimate D2E/DX2 ! ! A80 A(39,38,52) 107.3566 estimate D2E/DX2 ! ! A81 A(38,39,40) 109.567 estimate D2E/DX2 ! ! A82 A(38,39,50) 109.5472 estimate D2E/DX2 ! ! A83 A(38,39,51) 112.0409 estimate D2E/DX2 ! ! A84 A(40,39,50) 110.0454 estimate D2E/DX2 ! ! A85 A(40,39,51) 108.94 estimate D2E/DX2 ! ! A86 A(50,39,51) 106.6553 estimate D2E/DX2 ! ! A87 A(39,40,41) 113.9607 estimate D2E/DX2 ! ! A88 A(39,40,48) 108.9147 estimate D2E/DX2 ! ! A89 A(39,40,49) 109.8075 estimate D2E/DX2 ! ! A90 A(41,40,48) 106.7622 estimate D2E/DX2 ! ! A91 A(41,40,49) 109.7467 estimate D2E/DX2 ! ! A92 A(48,40,49) 107.4039 estimate D2E/DX2 ! ! A93 A(40,41,42) 122.3466 estimate D2E/DX2 ! ! A94 A(40,41,44) 115.6886 estimate D2E/DX2 ! ! A95 A(42,41,44) 121.9212 estimate D2E/DX2 ! ! A96 A(1,42,41) 122.8217 estimate D2E/DX2 ! ! A97 A(1,42,43) 119.2033 estimate D2E/DX2 ! ! A98 A(41,42,43) 117.93 estimate D2E/DX2 ! ! A99 A(41,44,45) 110.1139 estimate D2E/DX2 ! ! A100 A(41,44,46) 110.1823 estimate D2E/DX2 ! ! A101 A(41,44,47) 112.844 estimate D2E/DX2 ! ! A102 A(45,44,46) 108.4606 estimate D2E/DX2 ! ! A103 A(45,44,47) 107.5097 estimate D2E/DX2 ! ! A104 A(46,44,47) 107.5851 estimate D2E/DX2 ! ! D1 D(38,1,2,3) 7.836 estimate D2E/DX2 ! ! D2 D(38,1,2,7) -174.8391 estimate D2E/DX2 ! ! D3 D(42,1,2,3) 130.785 estimate D2E/DX2 ! ! D4 D(42,1,2,7) -51.8901 estimate D2E/DX2 ! ! D5 D(53,1,2,3) -111.7324 estimate D2E/DX2 ! ! D6 D(53,1,2,7) 65.5924 estimate D2E/DX2 ! ! D7 D(2,1,38,29) -39.2785 estimate D2E/DX2 ! ! D8 D(2,1,38,39) -168.2649 estimate D2E/DX2 ! ! D9 D(2,1,38,52) 75.8758 estimate D2E/DX2 ! ! D10 D(42,1,38,29) -168.0196 estimate D2E/DX2 ! ! D11 D(42,1,38,39) 62.994 estimate D2E/DX2 ! ! D12 D(42,1,38,52) -52.8653 estimate D2E/DX2 ! ! D13 D(53,1,38,29) 77.2174 estimate D2E/DX2 ! ! D14 D(53,1,38,39) -51.7691 estimate D2E/DX2 ! ! D15 D(53,1,38,52) -167.6283 estimate D2E/DX2 ! ! D16 D(2,1,42,41) -159.0094 estimate D2E/DX2 ! ! D17 D(2,1,42,43) 23.4851 estimate D2E/DX2 ! ! D18 D(38,1,42,41) -33.3254 estimate D2E/DX2 ! ! D19 D(38,1,42,43) 149.1691 estimate D2E/DX2 ! ! D20 D(53,1,42,41) 84.1274 estimate D2E/DX2 ! ! D21 D(53,1,42,43) -93.3781 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 178.7412 estimate D2E/DX2 ! ! D23 D(1,2,3,28) 2.5629 estimate D2E/DX2 ! ! D24 D(7,2,3,4) 1.4121 estimate D2E/DX2 ! ! D25 D(7,2,3,28) -174.7662 estimate D2E/DX2 ! ! D26 D(1,2,7,6) -179.1855 estimate D2E/DX2 ! ! D27 D(1,2,7,8) -0.9583 estimate D2E/DX2 ! ! D28 D(3,2,7,6) -1.8772 estimate D2E/DX2 ! ! D29 D(3,2,7,8) 176.3499 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.5432 estimate D2E/DX2 ! ! D31 D(2,3,4,27) -178.8618 estimate D2E/DX2 ! ! D32 D(28,3,4,5) 176.9664 estimate D2E/DX2 ! ! D33 D(28,3,4,27) -2.4386 estimate D2E/DX2 ! ! D34 D(2,3,28,29) 22.2394 estimate D2E/DX2 ! ! D35 D(4,3,28,29) -153.96 estimate D2E/DX2 ! ! D36 D(3,4,5,6) -1.9537 estimate D2E/DX2 ! ! D37 D(3,4,5,11) 179.9473 estimate D2E/DX2 ! ! D38 D(27,4,5,6) 177.4513 estimate D2E/DX2 ! ! D39 D(27,4,5,11) -0.6477 estimate D2E/DX2 ! ! D40 D(4,5,6,7) 1.4598 estimate D2E/DX2 ! ! D41 D(4,5,6,10) -178.0004 estimate D2E/DX2 ! ! D42 D(11,5,6,7) 179.5451 estimate D2E/DX2 ! ! D43 D(11,5,6,10) 0.0849 estimate D2E/DX2 ! ! D44 D(4,5,11,12) -79.5361 estimate D2E/DX2 ! ! D45 D(4,5,11,25) 42.0366 estimate D2E/DX2 ! ! D46 D(4,5,11,26) 158.4431 estimate D2E/DX2 ! ! D47 D(6,5,11,12) 102.45 estimate D2E/DX2 ! ! D48 D(6,5,11,25) -135.9772 estimate D2E/DX2 ! ! D49 D(6,5,11,26) -19.5708 estimate D2E/DX2 ! ! D50 D(5,6,7,2) 0.4077 estimate D2E/DX2 ! ! D51 D(5,6,7,8) -177.8888 estimate D2E/DX2 ! ! D52 D(10,6,7,2) 179.8705 estimate D2E/DX2 ! ! D53 D(10,6,7,8) 1.574 estimate D2E/DX2 ! ! D54 D(2,7,8,9) -170.8335 estimate D2E/DX2 ! ! D55 D(6,7,8,9) 7.4088 estimate D2E/DX2 ! ! D56 D(5,11,12,13) -178.5847 estimate D2E/DX2 ! ! D57 D(5,11,12,23) -57.2673 estimate D2E/DX2 ! ! D58 D(5,11,12,24) 60.1372 estimate D2E/DX2 ! ! D59 D(25,11,12,13) 60.2185 estimate D2E/DX2 ! ! D60 D(25,11,12,23) -178.4641 estimate D2E/DX2 ! ! D61 D(25,11,12,24) -61.0596 estimate D2E/DX2 ! ! D62 D(26,11,12,13) -56.1527 estimate D2E/DX2 ! ! D63 D(26,11,12,23) 65.1647 estimate D2E/DX2 ! ! D64 D(26,11,12,24) -177.4308 estimate D2E/DX2 ! ! D65 D(11,12,13,14) -178.2263 estimate D2E/DX2 ! ! D66 D(11,12,13,21) -56.9312 estimate D2E/DX2 ! ! D67 D(11,12,13,22) 60.369 estimate D2E/DX2 ! ! D68 D(23,12,13,14) 60.4388 estimate D2E/DX2 ! ! D69 D(23,12,13,21) -178.2661 estimate D2E/DX2 ! ! D70 D(23,12,13,22) -60.9659 estimate D2E/DX2 ! ! D71 D(24,12,13,14) -56.8444 estimate D2E/DX2 ! ! D72 D(24,12,13,21) 64.4507 estimate D2E/DX2 ! ! D73 D(24,12,13,22) -178.2491 estimate D2E/DX2 ! ! D74 D(12,13,14,15) 179.1582 estimate D2E/DX2 ! ! D75 D(12,13,14,19) -59.4442 estimate D2E/DX2 ! ! D76 D(12,13,14,20) 58.0518 estimate D2E/DX2 ! ! D77 D(21,13,14,15) 57.8376 estimate D2E/DX2 ! ! D78 D(21,13,14,19) 179.2352 estimate D2E/DX2 ! ! D79 D(21,13,14,20) -63.2688 estimate D2E/DX2 ! ! D80 D(22,13,14,15) -59.4033 estimate D2E/DX2 ! ! D81 D(22,13,14,19) 61.9943 estimate D2E/DX2 ! ! D82 D(22,13,14,20) 179.4903 estimate D2E/DX2 ! ! D83 D(13,14,15,16) -179.7601 estimate D2E/DX2 ! ! D84 D(13,14,15,17) -59.9608 estimate D2E/DX2 ! ! D85 D(13,14,15,18) 60.3395 estimate D2E/DX2 ! ! D86 D(19,14,15,16) 58.7106 estimate D2E/DX2 ! ! D87 D(19,14,15,17) 178.5099 estimate D2E/DX2 ! ! D88 D(19,14,15,18) -61.1897 estimate D2E/DX2 ! ! D89 D(20,14,15,16) -58.428 estimate D2E/DX2 ! ! D90 D(20,14,15,17) 61.3713 estimate D2E/DX2 ! ! D91 D(20,14,15,18) -178.3284 estimate D2E/DX2 ! ! D92 D(3,28,29,30) -172.176 estimate D2E/DX2 ! ! D93 D(3,28,29,34) 71.0122 estimate D2E/DX2 ! ! D94 D(3,28,29,38) -53.0335 estimate D2E/DX2 ! ! D95 D(28,29,30,31) -173.4859 estimate D2E/DX2 ! ! D96 D(28,29,30,32) -54.2079 estimate D2E/DX2 ! ! D97 D(28,29,30,33) 65.2455 estimate D2E/DX2 ! ! D98 D(34,29,30,31) -55.9607 estimate D2E/DX2 ! ! D99 D(34,29,30,32) 63.3173 estimate D2E/DX2 ! ! D100 D(34,29,30,33) -177.2293 estimate D2E/DX2 ! ! D101 D(38,29,30,31) 70.548 estimate D2E/DX2 ! ! D102 D(38,29,30,32) -170.174 estimate D2E/DX2 ! ! D103 D(38,29,30,33) -50.7206 estimate D2E/DX2 ! ! D104 D(28,29,34,35) 179.0756 estimate D2E/DX2 ! ! D105 D(28,29,34,36) -59.9991 estimate D2E/DX2 ! ! D106 D(28,29,34,37) 59.6633 estimate D2E/DX2 ! ! D107 D(30,29,34,35) 63.8678 estimate D2E/DX2 ! ! D108 D(30,29,34,36) -175.2069 estimate D2E/DX2 ! ! D109 D(30,29,34,37) -55.5444 estimate D2E/DX2 ! ! D110 D(38,29,34,35) -61.2053 estimate D2E/DX2 ! ! D111 D(38,29,34,36) 59.72 estimate D2E/DX2 ! ! D112 D(38,29,34,37) 179.3825 estimate D2E/DX2 ! ! D113 D(28,29,38,1) 61.3123 estimate D2E/DX2 ! ! D114 D(28,29,38,39) -174.8564 estimate D2E/DX2 ! ! D115 D(28,29,38,52) -55.731 estimate D2E/DX2 ! ! D116 D(30,29,38,1) 176.7138 estimate D2E/DX2 ! ! D117 D(30,29,38,39) -59.4549 estimate D2E/DX2 ! ! D118 D(30,29,38,52) 59.6705 estimate D2E/DX2 ! ! D119 D(34,29,38,1) -59.8983 estimate D2E/DX2 ! ! D120 D(34,29,38,39) 63.933 estimate D2E/DX2 ! ! D121 D(34,29,38,52) -176.9416 estimate D2E/DX2 ! ! D122 D(1,38,39,40) -65.7686 estimate D2E/DX2 ! ! D123 D(1,38,39,50) 55.0429 estimate D2E/DX2 ! ! D124 D(1,38,39,51) 173.1984 estimate D2E/DX2 ! ! D125 D(29,38,39,40) 168.8461 estimate D2E/DX2 ! ! D126 D(29,38,39,50) -70.3424 estimate D2E/DX2 ! ! D127 D(29,38,39,51) 47.8131 estimate D2E/DX2 ! ! D128 D(52,38,39,40) 50.7885 estimate D2E/DX2 ! ! D129 D(52,38,39,50) 171.6 estimate D2E/DX2 ! ! D130 D(52,38,39,51) -70.2445 estimate D2E/DX2 ! ! D131 D(38,39,40,41) 34.821 estimate D2E/DX2 ! ! D132 D(38,39,40,48) -84.2499 estimate D2E/DX2 ! ! D133 D(38,39,40,49) 158.3966 estimate D2E/DX2 ! ! D134 D(50,39,40,41) -85.688 estimate D2E/DX2 ! ! D135 D(50,39,40,48) 155.241 estimate D2E/DX2 ! ! D136 D(50,39,40,49) 37.8875 estimate D2E/DX2 ! ! D137 D(51,39,40,41) 157.7115 estimate D2E/DX2 ! ! D138 D(51,39,40,48) 38.6406 estimate D2E/DX2 ! ! D139 D(51,39,40,49) -78.7129 estimate D2E/DX2 ! ! D140 D(39,40,41,42) -4.1266 estimate D2E/DX2 ! ! D141 D(39,40,41,44) 178.2316 estimate D2E/DX2 ! ! D142 D(48,40,41,42) 116.1599 estimate D2E/DX2 ! ! D143 D(48,40,41,44) -61.4819 estimate D2E/DX2 ! ! D144 D(49,40,41,42) -127.7351 estimate D2E/DX2 ! ! D145 D(49,40,41,44) 54.6231 estimate D2E/DX2 ! ! D146 D(40,41,42,1) 3.844 estimate D2E/DX2 ! ! D147 D(40,41,42,43) -178.6204 estimate D2E/DX2 ! ! D148 D(44,41,42,1) -178.6598 estimate D2E/DX2 ! ! D149 D(44,41,42,43) -1.1243 estimate D2E/DX2 ! ! D150 D(40,41,44,45) -59.9849 estimate D2E/DX2 ! ! D151 D(40,41,44,46) 59.612 estimate D2E/DX2 ! ! D152 D(40,41,44,47) 179.8856 estimate D2E/DX2 ! ! D153 D(42,41,44,45) 122.3623 estimate D2E/DX2 ! ! D154 D(42,41,44,46) -118.0408 estimate D2E/DX2 ! ! D155 D(42,41,44,47) 2.2328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202558 -0.416588 0.401086 2 6 0 -0.695518 -0.292868 0.562874 3 6 0 -0.071893 0.835234 0.154027 4 6 0 1.258540 0.928012 0.332833 5 6 0 1.990303 -0.049419 0.886490 6 6 0 1.337669 -1.141598 1.307065 7 6 0 0.009139 -1.279259 1.159935 8 8 0 -0.584225 -2.400984 1.653720 9 1 0 0.080220 -2.895324 2.160502 10 1 0 1.903449 -1.951369 1.797626 11 6 0 3.486043 0.101656 1.065489 12 6 0 4.232411 -0.170774 -0.249917 13 6 0 5.755740 -0.055719 -0.077333 14 6 0 6.504498 -0.284345 -1.399812 15 6 0 8.023016 -0.147874 -1.225835 16 1 0 8.552218 -0.311865 -2.193202 17 1 0 8.295448 0.868681 -0.859066 18 1 0 8.412730 -0.893424 -0.494913 19 1 0 6.267216 -1.301823 -1.792939 20 1 0 6.155077 0.455477 -2.159293 21 1 0 6.007148 0.956752 0.318165 22 1 0 6.100751 -0.802730 0.676539 23 1 0 3.977600 -1.194026 -0.615616 24 1 0 3.893486 0.554926 -1.027201 25 1 0 3.712339 1.132970 1.425162 26 1 0 3.855128 -0.590787 1.857897 27 1 0 1.768865 1.854111 0.018316 28 8 0 -0.721903 1.925584 -0.365004 29 6 0 -2.096620 2.073676 -0.042308 30 6 0 -2.611277 3.245511 -0.906067 31 1 0 -3.656774 3.527526 -0.649384 32 1 0 -1.987059 4.156245 -0.756101 33 1 0 -2.577924 2.998738 -1.992051 34 6 0 -2.238630 2.462400 1.443090 35 1 0 -3.307713 2.601744 1.720707 36 1 0 -1.810377 1.703964 2.135020 37 1 0 -1.711574 3.420337 1.656537 38 6 0 -2.787180 0.750444 -0.413258 39 6 0 -4.315467 0.699426 -0.270278 40 6 0 -4.852834 -0.576728 -0.938506 41 6 0 -3.934025 -1.769942 -0.810853 42 6 0 -2.720565 -1.685344 -0.238656 43 1 0 -2.102699 -2.593971 -0.204944 44 6 0 -4.442661 -3.055454 -1.417528 45 1 0 -5.400310 -3.354372 -0.934214 46 1 0 -4.625096 -2.920001 -2.507672 47 1 0 -3.728723 -3.901913 -1.298468 48 1 0 -4.982884 -0.386146 -2.029846 49 1 0 -5.856508 -0.827678 -0.521740 50 1 0 -4.589681 0.709403 0.810823 51 1 0 -4.808538 1.585085 -0.733010 52 1 0 -2.547350 0.583258 -1.492579 53 1 0 -2.608231 -0.403278 1.439975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4626080 0.1130569 0.1018189 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1973.5657673052 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 2.15D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.729025684 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17197 -19.15748 -10.24304 -10.22878 -10.22416 Alpha occ. eigenvalues -- -10.18721 -10.18429 -10.18345 -10.18329 -10.18286 Alpha occ. eigenvalues -- -10.18103 -10.18078 -10.17933 -10.17810 -10.17745 Alpha occ. eigenvalues -- -10.17683 -10.17673 -10.17578 -10.17433 -10.16950 Alpha occ. eigenvalues -- -10.16503 -10.16202 -10.15513 -1.05862 -1.05466 Alpha occ. eigenvalues -- -0.87146 -0.84152 -0.80391 -0.79052 -0.78043 Alpha occ. eigenvalues -- -0.74861 -0.74206 -0.72565 -0.71302 -0.68209 Alpha occ. eigenvalues -- -0.66901 -0.66872 -0.62463 -0.62104 -0.60859 Alpha occ. eigenvalues -- -0.59118 -0.58086 -0.56840 -0.54055 -0.51899 Alpha occ. eigenvalues -- -0.50652 -0.50030 -0.48824 -0.47132 -0.46654 Alpha occ. eigenvalues -- -0.45365 -0.44693 -0.43606 -0.42702 -0.42426 Alpha occ. eigenvalues -- -0.41926 -0.41293 -0.41247 -0.40591 -0.40133 Alpha occ. eigenvalues -- -0.39594 -0.38997 -0.38818 -0.37954 -0.37722 Alpha occ. eigenvalues -- -0.37044 -0.36600 -0.35960 -0.35804 -0.35709 Alpha occ. eigenvalues -- -0.35320 -0.35184 -0.34548 -0.33904 -0.33249 Alpha occ. eigenvalues -- -0.32887 -0.32529 -0.32070 -0.31855 -0.31069 Alpha occ. eigenvalues -- -0.29506 -0.28570 -0.27828 -0.22510 -0.21538 Alpha occ. eigenvalues -- -0.20855 Alpha virt. eigenvalues -- 0.02191 0.03413 0.03688 0.07117 0.08493 Alpha virt. eigenvalues -- 0.08980 0.10200 0.10406 0.11202 0.11347 Alpha virt. eigenvalues -- 0.11879 0.12544 0.12903 0.13672 0.13817 Alpha virt. eigenvalues -- 0.14543 0.14950 0.15237 0.16120 0.16607 Alpha virt. eigenvalues -- 0.16945 0.17405 0.17754 0.18176 0.18387 Alpha virt. eigenvalues -- 0.18448 0.18911 0.19169 0.19416 0.19817 Alpha virt. eigenvalues -- 0.20377 0.20579 0.20719 0.21808 0.22194 Alpha virt. eigenvalues -- 0.22718 0.23299 0.23611 0.24625 0.25371 Alpha virt. eigenvalues -- 0.25761 0.26027 0.26539 0.27429 0.28921 Alpha virt. eigenvalues -- 0.29621 0.30285 0.31064 0.31115 0.32624 Alpha virt. eigenvalues -- 0.34204 0.36554 0.37938 0.39848 0.43571 Alpha virt. eigenvalues -- 0.44328 0.44856 0.48779 0.49706 0.50067 Alpha virt. eigenvalues -- 0.50497 0.51163 0.52187 0.54105 0.54238 Alpha virt. eigenvalues -- 0.54421 0.54839 0.55625 0.55919 0.56093 Alpha virt. eigenvalues -- 0.56410 0.57398 0.58365 0.58976 0.59678 Alpha virt. eigenvalues -- 0.60502 0.60636 0.61139 0.61401 0.62516 Alpha virt. eigenvalues -- 0.62859 0.63310 0.64667 0.65140 0.66263 Alpha virt. eigenvalues -- 0.67064 0.68279 0.69041 0.69646 0.70159 Alpha virt. eigenvalues -- 0.70643 0.71091 0.72550 0.73314 0.73601 Alpha virt. eigenvalues -- 0.73883 0.74762 0.75995 0.76615 0.76913 Alpha virt. eigenvalues -- 0.78019 0.78757 0.79464 0.80372 0.81310 Alpha virt. eigenvalues -- 0.81709 0.82332 0.82832 0.83137 0.84310 Alpha virt. eigenvalues -- 0.84519 0.85039 0.85467 0.85689 0.86458 Alpha virt. eigenvalues -- 0.87144 0.88035 0.88607 0.89048 0.89411 Alpha virt. eigenvalues -- 0.89851 0.90265 0.90707 0.91160 0.91657 Alpha virt. eigenvalues -- 0.92102 0.92280 0.92896 0.93151 0.93731 Alpha virt. eigenvalues -- 0.94187 0.94567 0.95016 0.95142 0.95917 Alpha virt. eigenvalues -- 0.96306 0.96768 0.97151 0.97368 0.97481 Alpha virt. eigenvalues -- 0.98480 0.99542 1.00288 1.01724 1.02109 Alpha virt. eigenvalues -- 1.03756 1.04865 1.07185 1.09017 1.10512 Alpha virt. eigenvalues -- 1.11702 1.13255 1.15659 1.18035 1.20452 Alpha virt. eigenvalues -- 1.21052 1.22724 1.23860 1.25615 1.27459 Alpha virt. eigenvalues -- 1.28109 1.29624 1.30980 1.31859 1.33241 Alpha virt. eigenvalues -- 1.35425 1.36070 1.38467 1.39877 1.40432 Alpha virt. eigenvalues -- 1.41005 1.43000 1.44158 1.44868 1.47478 Alpha virt. eigenvalues -- 1.49044 1.50047 1.51454 1.52328 1.54176 Alpha virt. eigenvalues -- 1.56733 1.57258 1.60239 1.62616 1.64533 Alpha virt. eigenvalues -- 1.65071 1.69011 1.69671 1.70990 1.73765 Alpha virt. eigenvalues -- 1.74564 1.75643 1.76671 1.78521 1.79906 Alpha virt. eigenvalues -- 1.80747 1.81534 1.81985 1.83182 1.83789 Alpha virt. eigenvalues -- 1.83933 1.84934 1.86225 1.87474 1.88945 Alpha virt. eigenvalues -- 1.89443 1.90121 1.91703 1.92337 1.92459 Alpha virt. eigenvalues -- 1.93241 1.94385 1.95061 1.95642 1.95902 Alpha virt. eigenvalues -- 1.96533 1.96928 1.98687 1.99641 2.00549 Alpha virt. eigenvalues -- 2.00832 2.01392 2.01967 2.02796 2.03616 Alpha virt. eigenvalues -- 2.05673 2.06325 2.07621 2.08996 2.10754 Alpha virt. eigenvalues -- 2.11906 2.12805 2.14072 2.15530 2.16132 Alpha virt. eigenvalues -- 2.17274 2.19776 2.19979 2.21549 2.22014 Alpha virt. eigenvalues -- 2.22991 2.23446 2.25469 2.26773 2.27164 Alpha virt. eigenvalues -- 2.28281 2.29638 2.30383 2.30663 2.32218 Alpha virt. eigenvalues -- 2.34171 2.36056 2.37062 2.38034 2.38883 Alpha virt. eigenvalues -- 2.39633 2.40712 2.42349 2.43403 2.44380 Alpha virt. eigenvalues -- 2.44841 2.46559 2.47330 2.48075 2.49680 Alpha virt. eigenvalues -- 2.50966 2.53857 2.54340 2.55848 2.57028 Alpha virt. eigenvalues -- 2.58255 2.60403 2.63600 2.64973 2.68638 Alpha virt. eigenvalues -- 2.70494 2.71672 2.73655 2.75330 2.76919 Alpha virt. eigenvalues -- 2.79058 2.81907 2.84981 2.85625 2.87407 Alpha virt. eigenvalues -- 2.90720 2.91425 2.95758 2.96435 3.01624 Alpha virt. eigenvalues -- 3.06609 3.08222 3.12637 3.16761 3.35110 Alpha virt. eigenvalues -- 3.60951 4.00343 4.10986 4.12124 4.15640 Alpha virt. eigenvalues -- 4.19967 4.20685 4.23182 4.23557 4.26868 Alpha virt. eigenvalues -- 4.30554 4.31465 4.33371 4.34647 4.43562 Alpha virt. eigenvalues -- 4.45428 4.52182 4.52343 4.55465 4.57754 Alpha virt. eigenvalues -- 4.62106 4.69134 4.83050 4.95595 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.194613 2 C 0.076316 3 C 0.356911 4 C -0.295362 5 C 0.242370 6 C -0.307007 7 C 0.340706 8 O -0.666238 9 H 0.408591 10 H 0.092597 11 C -0.354944 12 C -0.245388 13 C -0.239326 14 C -0.241210 15 C -0.434820 16 H 0.137541 17 H 0.138281 18 H 0.137445 19 H 0.128386 20 H 0.129493 21 H 0.125280 22 H 0.123462 23 H 0.131900 24 H 0.137020 25 H 0.139795 26 H 0.130495 27 H 0.112045 28 O -0.569002 29 C 0.318329 30 C -0.466450 31 H 0.144679 32 H 0.150837 33 H 0.146213 34 C -0.469786 35 H 0.143132 36 H 0.155019 37 H 0.149212 38 C -0.113735 39 C -0.276252 40 C -0.323373 41 C 0.177890 42 C -0.170402 43 H 0.135009 44 C -0.505155 45 H 0.143932 46 H 0.144546 47 H 0.149226 48 H 0.138414 49 H 0.136197 50 H 0.134238 51 H 0.130673 52 H 0.135542 53 H 0.151342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043272 2 C 0.076316 3 C 0.356911 4 C -0.183317 5 C 0.242370 6 C -0.214410 7 C 0.340706 8 O -0.257647 11 C -0.084654 12 C 0.023532 13 C 0.009415 14 C 0.016669 15 C -0.021552 28 O -0.569002 29 C 0.318329 30 C -0.024721 34 C -0.022423 38 C 0.021807 39 C -0.011341 40 C -0.048762 41 C 0.177890 42 C -0.035393 44 C -0.067451 Electronic spatial extent (au): = 11206.9088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0195 Y= -0.5213 Z= 0.9895 Tot= 1.1186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.4118 YY= -135.8868 ZZ= -138.7079 XY= -5.5632 XZ= 3.1632 YZ= -2.8632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5904 YY= 0.1154 ZZ= -2.7057 XY= -5.5632 XZ= 3.1632 YZ= -2.8632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.4222 YYY= -14.5996 ZZZ= 9.3724 XYY= 6.6586 XXY= 9.5905 XXZ= -0.6416 XZZ= -0.3036 YZZ= -11.5256 YYZ= 16.2966 XYZ= -9.5722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12260.0376 YYYY= -2251.0990 ZZZZ= -986.6760 XXXY= -19.9468 XXXZ= 23.2283 YYYX= -40.1588 YYYZ= -63.1310 ZZZX= 7.3411 ZZZY= -58.4427 XXYY= -2375.8669 XXZZ= -2184.8058 YYZZ= -523.8790 XXYZ= -9.3705 YYXZ= 21.9886 ZZXY= -20.3371 N-N= 1.973565767305D+03 E-N=-6.195044142702D+03 KE= 9.598351031091D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003715303 0.003507662 -0.003448898 2 6 -0.005023778 -0.009744541 -0.077511415 3 6 0.029154908 0.004535851 -0.014309729 4 6 0.073393888 -0.002682193 0.039220200 5 6 -0.000391006 0.006343858 0.051047376 6 6 -0.061013123 0.001190596 0.036955533 7 6 -0.032729817 0.002155626 -0.002055054 8 8 -0.007354916 0.001491406 -0.017079031 9 1 0.001784180 -0.001388110 -0.001438202 10 1 0.005116129 -0.000305276 -0.002913528 11 6 -0.000201047 0.006240586 0.001592566 12 6 0.000750952 -0.003062501 0.003349106 13 6 0.000252117 -0.000682786 -0.000437287 14 6 0.000851005 -0.003246919 0.001386288 15 6 0.000863760 -0.004397144 0.009196981 16 1 -0.002481940 0.010709977 -0.002870683 17 1 -0.008015207 -0.006701191 -0.003420465 18 1 0.010031582 -0.002731257 -0.003410951 19 1 0.008450848 0.006575924 0.002226281 20 1 -0.010450068 0.002464952 0.002168505 21 1 -0.007741444 -0.005698480 -0.002449363 22 1 0.009643810 -0.001709486 -0.002357731 23 1 0.008632936 0.006303672 0.002399179 24 1 -0.010643739 0.002744313 0.002198838 25 1 -0.006811431 -0.007790289 -0.002099927 26 1 0.008600263 -0.004365567 -0.004464575 27 1 -0.005812160 0.000326198 -0.006772597 28 8 0.003005982 -0.006428992 0.013778301 29 6 0.008918731 0.010584891 -0.018559632 30 6 0.011566491 -0.004158052 0.000171237 31 1 -0.004575546 -0.005001230 0.010425236 32 1 -0.009871357 -0.004052517 -0.005434325 33 1 -0.003582061 0.010603708 0.001299492 34 6 -0.003186166 0.014947902 0.000112470 35 1 -0.000455836 -0.005046514 0.009861283 36 1 0.009380444 -0.004608342 -0.004711353 37 1 -0.006527618 -0.007537092 -0.006306025 38 6 0.004819573 0.000818089 -0.003587378 39 6 0.006709663 0.007981365 -0.005459149 40 6 0.000591990 -0.003168298 -0.007464542 41 6 -0.003808297 -0.000085670 0.007129398 42 6 -0.014117216 -0.008197249 -0.002386071 43 1 0.006975654 0.005256513 -0.002421987 44 6 -0.005344090 -0.004208059 -0.000875120 45 1 0.004115366 -0.006625385 0.005797918 46 1 -0.006131465 0.007147819 -0.001072252 47 1 0.009631799 0.004432735 -0.005477328 48 1 -0.004567056 0.007458243 -0.002794013 49 1 0.004790879 -0.006208944 0.006739204 50 1 0.004121512 -0.009805071 0.001517092 51 1 -0.010012840 0.000406985 0.005239064 52 1 -0.003837959 0.010751506 0.000995503 53 1 0.006248027 -0.005343223 -0.001218443 ------------------------------------------------------------------- Cartesian Forces: Max 0.077511415 RMS 0.013404487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064249054 RMS 0.009237994 Search for a local minimum. Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00271 0.00279 0.00280 Eigenvalues --- 0.00309 0.00461 0.00581 0.00637 0.00655 Eigenvalues --- 0.01062 0.01105 0.01196 0.01581 0.01730 Eigenvalues --- 0.01961 0.02179 0.02199 0.02620 0.02691 Eigenvalues --- 0.02729 0.02776 0.02803 0.02840 0.02857 Eigenvalues --- 0.02870 0.03547 0.03565 0.03581 0.03644 Eigenvalues --- 0.03798 0.04152 0.04247 0.04610 0.04804 Eigenvalues --- 0.04809 0.04821 0.05016 0.05187 0.05219 Eigenvalues --- 0.05251 0.05316 0.05374 0.05408 0.05410 Eigenvalues --- 0.05453 0.05484 0.05603 0.05931 0.06492 Eigenvalues --- 0.07007 0.07292 0.07800 0.08078 0.08129 Eigenvalues --- 0.08135 0.08161 0.08490 0.09149 0.09589 Eigenvalues --- 0.11761 0.12062 0.12064 0.12086 0.12696 Eigenvalues --- 0.12993 0.15572 0.15906 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.18159 Eigenvalues --- 0.19011 0.21235 0.21885 0.21917 0.21920 Eigenvalues --- 0.21924 0.23254 0.23471 0.23573 0.24945 Eigenvalues --- 0.24974 0.24985 0.24989 0.25710 0.27377 Eigenvalues --- 0.27794 0.28022 0.28161 0.28345 0.28752 Eigenvalues --- 0.28801 0.28809 0.29009 0.29683 0.30368 Eigenvalues --- 0.30814 0.30955 0.31377 0.31746 0.31937 Eigenvalues --- 0.31943 0.31961 0.31963 0.31976 0.32007 Eigenvalues --- 0.32028 0.32032 0.32037 0.32039 0.32039 Eigenvalues --- 0.32058 0.32099 0.32128 0.32135 0.32151 Eigenvalues --- 0.32153 0.32163 0.32180 0.32209 0.32225 Eigenvalues --- 0.32225 0.32254 0.32298 0.32349 0.33333 Eigenvalues --- 0.33359 0.33758 0.40521 0.45791 0.49291 Eigenvalues --- 0.49790 0.52609 0.53189 0.53764 0.54293 Eigenvalues --- 0.55955 0.56179 0.56960 RFO step: Lambda=-5.24836987D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.05290766 RMS(Int)= 0.00036202 Iteration 2 RMS(Cart)= 0.00069705 RMS(Int)= 0.00005863 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87378 0.00533 0.00000 0.01555 0.01549 2.88927 R2 2.90730 0.00459 0.00000 0.00737 0.00726 2.91456 R3 2.85801 0.00459 0.00000 0.01226 0.01224 2.87025 R4 2.10773 -0.00671 0.00000 -0.01639 -0.01639 2.09135 R5 2.55545 0.05339 0.00000 0.08409 0.08415 2.63960 R6 2.55357 0.05384 0.00000 0.08104 0.08102 2.63460 R7 2.54281 0.05652 0.00000 0.08396 0.08400 2.62681 R8 2.59159 -0.00060 0.00000 0.00185 0.00196 2.59355 R9 2.53349 0.06028 0.00000 0.08880 0.08881 2.62231 R10 2.08471 -0.00840 0.00000 -0.01983 -0.01983 2.06488 R11 2.53228 0.06425 0.00000 0.09456 0.09454 2.62682 R12 2.86099 0.00292 0.00000 0.00735 0.00735 2.86834 R13 2.53927 0.06373 0.00000 0.09438 0.09435 2.63362 R14 2.08426 -0.00590 0.00000 -0.01391 -0.01391 2.07035 R15 2.57320 0.01346 0.00000 0.02120 0.02120 2.59440 R16 1.83477 -0.00249 0.00000 -0.00388 -0.00388 1.83089 R17 2.90402 0.00253 0.00000 0.00677 0.00677 2.91079 R18 2.10786 -0.01042 0.00000 -0.02546 -0.02546 2.08240 R19 2.10737 -0.01057 0.00000 -0.02581 -0.02581 2.08156 R20 2.90524 0.00000 0.00000 0.00000 0.00000 2.90523 R21 2.10915 -0.01081 0.00000 -0.02648 -0.02648 2.08267 R22 2.10912 -0.01106 0.00000 -0.02706 -0.02706 2.08206 R23 2.90420 -0.00055 0.00000 -0.00147 -0.00147 2.90273 R24 2.10831 -0.00980 0.00000 -0.02395 -0.02395 2.08436 R25 2.10887 -0.00992 0.00000 -0.02429 -0.02429 2.08458 R26 2.89985 -0.00054 0.00000 -0.00143 -0.00143 2.89842 R27 2.10949 -0.01080 0.00000 -0.02644 -0.02644 2.08305 R28 2.10960 -0.01080 0.00000 -0.02645 -0.02645 2.08315 R29 2.10664 -0.01128 0.00000 -0.02751 -0.02751 2.07913 R30 2.10611 -0.01097 0.00000 -0.02675 -0.02675 2.07936 R31 2.10598 -0.01092 0.00000 -0.02661 -0.02661 2.07937 R32 2.68309 0.01763 0.00000 0.03256 0.03264 2.71572 R33 2.91787 -0.00772 0.00000 -0.02105 -0.02105 2.89682 R34 2.91391 -0.00212 0.00000 -0.00575 -0.00575 2.90815 R35 2.90638 0.00605 0.00000 0.01087 0.01081 2.91719 R36 2.10302 -0.01216 0.00000 -0.02951 -0.02951 2.07351 R37 2.10564 -0.01163 0.00000 -0.02833 -0.02833 2.07731 R38 2.10547 -0.01117 0.00000 -0.02720 -0.02720 2.07827 R39 2.10382 -0.01107 0.00000 -0.02688 -0.02688 2.07694 R40 2.10210 -0.01129 0.00000 -0.02734 -0.02734 2.07475 R41 2.10515 -0.01148 0.00000 -0.02795 -0.02795 2.07720 R42 2.90226 -0.00052 0.00000 -0.00092 -0.00088 2.90137 R43 2.11312 -0.01122 0.00000 -0.02763 -0.02763 2.08549 R44 2.90543 0.00409 0.00000 0.01016 0.01018 2.91560 R45 2.10776 -0.01074 0.00000 -0.02625 -0.02625 2.08152 R46 2.10569 -0.01129 0.00000 -0.02749 -0.02749 2.07820 R47 2.85609 0.00388 0.00000 0.00916 0.00916 2.86525 R48 2.10792 -0.00797 0.00000 -0.01948 -0.01948 2.08844 R49 2.10773 -0.00972 0.00000 -0.02373 -0.02373 2.08399 R50 2.54029 -0.00362 0.00000 -0.00527 -0.00529 2.53500 R51 2.85299 -0.00114 0.00000 -0.00284 -0.00284 2.85015 R52 2.07741 -0.00864 0.00000 -0.02019 -0.02019 2.05722 R53 2.10434 -0.00906 0.00000 -0.02203 -0.02203 2.08231 R54 2.10435 -0.00873 0.00000 -0.02123 -0.02123 2.08312 R55 2.10463 -0.01179 0.00000 -0.02866 -0.02866 2.07597 A1 1.95107 -0.00031 0.00000 -0.00526 -0.00533 1.94574 A2 2.04056 -0.00313 0.00000 -0.01032 -0.01025 2.03031 A3 1.83420 0.00295 0.00000 0.01896 0.01896 1.85316 A4 1.85700 0.00384 0.00000 0.01714 0.01715 1.87415 A5 1.92385 -0.00327 0.00000 -0.02211 -0.02203 1.90181 A6 1.85400 -0.00045 0.00000 -0.00051 -0.00042 1.85358 A7 2.08600 0.00140 0.00000 0.01048 0.01043 2.09643 A8 2.09947 0.00906 0.00000 0.02516 0.02518 2.12465 A9 2.09676 -0.01048 0.00000 -0.03579 -0.03577 2.06099 A10 2.06384 0.01623 0.00000 0.04484 0.04479 2.10864 A11 2.16409 -0.01132 0.00000 -0.02535 -0.02532 2.13877 A12 2.05342 -0.00482 0.00000 -0.01836 -0.01852 2.03490 A13 2.14632 -0.01005 0.00000 -0.03050 -0.03044 2.11589 A14 2.06846 0.00192 0.00000 0.00191 0.00188 2.07035 A15 2.06835 0.00813 0.00000 0.02857 0.02854 2.09689 A16 2.04654 0.00219 0.00000 0.01156 0.01156 2.05810 A17 2.11218 -0.00133 0.00000 -0.00635 -0.00637 2.10581 A18 2.12397 -0.00084 0.00000 -0.00489 -0.00491 2.11905 A19 2.13017 -0.00474 0.00000 -0.01167 -0.01171 2.11846 A20 2.08078 0.00235 0.00000 0.00579 0.00580 2.08658 A21 2.07220 0.00239 0.00000 0.00592 0.00594 2.07814 A22 2.08193 0.00682 0.00000 0.02127 0.02122 2.10315 A23 2.13450 -0.02098 0.00000 -0.06351 -0.06350 2.07100 A24 2.06635 0.01418 0.00000 0.04247 0.04249 2.10884 A25 1.88651 -0.00043 0.00000 -0.00185 -0.00185 1.88466 A26 1.94007 0.00808 0.00000 0.02786 0.02789 1.96796 A27 1.90797 -0.00127 0.00000 0.00005 0.00010 1.90807 A28 1.92733 -0.00308 0.00000 -0.01106 -0.01101 1.91632 A29 1.91919 -0.00345 0.00000 -0.01292 -0.01301 1.90617 A30 1.91496 -0.00229 0.00000 -0.00847 -0.00846 1.90650 A31 1.85233 0.00164 0.00000 0.00315 0.00306 1.85539 A32 1.95183 0.00570 0.00000 0.02157 0.02154 1.97337 A33 1.90933 -0.00195 0.00000 -0.00681 -0.00688 1.90246 A34 1.91067 -0.00178 0.00000 -0.00580 -0.00588 1.90479 A35 1.90880 -0.00103 0.00000 -0.00073 -0.00072 1.90808 A36 1.90754 -0.00114 0.00000 -0.00115 -0.00116 1.90638 A37 1.87402 -0.00004 0.00000 -0.00828 -0.00834 1.86568 A38 1.95521 0.00549 0.00000 0.02076 0.02073 1.97594 A39 1.90815 -0.00128 0.00000 -0.00249 -0.00252 1.90563 A40 1.90930 -0.00138 0.00000 -0.00338 -0.00339 1.90590 A41 1.90738 -0.00146 0.00000 -0.00363 -0.00367 1.90370 A42 1.90827 -0.00152 0.00000 -0.00435 -0.00438 1.90389 A43 1.87374 -0.00006 0.00000 -0.00814 -0.00818 1.86555 A44 1.95124 0.00492 0.00000 0.01877 0.01875 1.96999 A45 1.91249 -0.00161 0.00000 -0.00577 -0.00583 1.90666 A46 1.91171 -0.00169 0.00000 -0.00583 -0.00590 1.90581 A47 1.90851 -0.00096 0.00000 -0.00096 -0.00095 1.90756 A48 1.90491 -0.00070 0.00000 0.00080 0.00081 1.90571 A49 1.87332 -0.00014 0.00000 -0.00809 -0.00813 1.86518 A50 1.93724 0.00191 0.00000 0.00909 0.00908 1.94631 A51 1.93940 0.00015 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0.00000 0.01673 0.01678 2.29941 D4 -0.90565 0.00158 0.00000 0.01187 0.01190 -0.89376 D5 -1.95010 0.00211 0.00000 0.02374 0.02384 -1.92626 D6 1.14480 0.00134 0.00000 0.01887 0.01895 1.16375 D7 -0.68554 -0.00080 0.00000 -0.00106 -0.00105 -0.68659 D8 -2.93678 -0.00291 0.00000 -0.02400 -0.02400 -2.96078 D9 1.32428 -0.00129 0.00000 -0.01347 -0.01353 1.31075 D10 -2.93250 0.00055 0.00000 0.00303 0.00303 -2.92947 D11 1.09945 -0.00157 0.00000 -0.01991 -0.01992 1.07953 D12 -0.92267 0.00005 0.00000 -0.00938 -0.00945 -0.93212 D13 1.34770 0.00060 0.00000 0.00527 0.00537 1.35307 D14 -0.90354 -0.00151 0.00000 -0.01767 -0.01758 -0.92112 D15 -2.92567 0.00011 0.00000 -0.00714 -0.00711 -2.93278 D16 -2.77524 0.00018 0.00000 0.01601 0.01611 -2.75913 D17 0.40989 0.00025 0.00000 0.01122 0.01133 0.42122 D18 -0.58164 0.00071 0.00000 0.01581 0.01578 -0.56586 D19 2.60349 0.00079 0.00000 0.01102 0.01100 2.61449 D20 1.46830 -0.00140 0.00000 -0.00158 -0.00152 1.46678 D21 -1.62976 -0.00133 0.00000 -0.00637 -0.00630 -1.63606 D22 3.11962 0.00077 0.00000 0.01056 0.01072 3.13034 D23 0.04473 -0.00078 0.00000 -0.00948 -0.00938 0.03535 D24 0.02465 0.00101 0.00000 0.01376 0.01382 0.03847 D25 -3.05025 -0.00054 0.00000 -0.00628 -0.00628 -3.05652 D26 -3.12738 -0.00040 0.00000 -0.00706 -0.00697 -3.13435 D27 -0.01673 0.00064 0.00000 0.00299 0.00282 -0.01391 D28 -0.03276 -0.00086 0.00000 -0.01070 -0.01056 -0.04332 D29 3.07789 0.00019 0.00000 -0.00066 -0.00077 3.07711 D30 0.00948 -0.00067 0.00000 -0.00988 -0.01005 -0.00057 D31 -3.12173 -0.00057 0.00000 -0.00854 -0.00873 -3.13046 D32 3.08865 0.00046 0.00000 0.00841 0.00845 3.09710 D33 -0.04256 0.00056 0.00000 0.00974 0.00976 -0.03280 D34 0.38815 -0.00070 0.00000 0.00074 0.00062 0.38877 D35 -2.68711 -0.00298 0.00000 -0.02142 -0.02096 -2.70807 D36 -0.03410 0.00000 0.00000 0.00182 0.00176 -0.03234 D37 3.14067 -0.00074 0.00000 -0.00879 -0.00888 3.13179 D38 3.09711 -0.00014 0.00000 0.00034 0.00027 3.09738 D39 -0.01130 -0.00088 0.00000 -0.01028 -0.01037 -0.02167 D40 0.02548 0.00026 0.00000 0.00193 0.00185 0.02733 D41 -3.10669 0.00005 0.00000 -0.00220 -0.00225 -3.10894 D42 3.13365 0.00100 0.00000 0.01260 0.01255 -3.13698 D43 0.00148 0.00078 0.00000 0.00847 0.00845 0.00993 D44 -1.38817 0.00036 0.00000 0.00233 0.00223 -1.38594 D45 0.73368 0.00043 0.00000 0.00425 0.00426 0.73794 D46 2.76535 -0.00011 0.00000 0.00173 0.00171 2.76706 D47 1.78809 -0.00047 0.00000 -0.00908 -0.00910 1.77899 D48 -2.37325 -0.00040 0.00000 -0.00715 -0.00707 -2.38032 D49 -0.34158 -0.00094 0.00000 -0.00967 -0.00962 -0.35119 D50 0.00712 0.00043 0.00000 0.00345 0.00361 0.01073 D51 -3.10475 0.00005 0.00000 -0.00433 -0.00450 -3.10925 D52 3.13933 0.00065 0.00000 0.00756 0.00769 -3.13616 D53 0.02747 0.00027 0.00000 -0.00022 -0.00042 0.02705 D54 -2.98161 -0.00129 0.00000 -0.01498 -0.01489 -2.99650 D55 0.12931 -0.00037 0.00000 -0.00535 -0.00544 0.12387 D56 -3.11689 0.00039 0.00000 0.00222 0.00220 -3.11469 D57 -0.99950 0.00151 0.00000 0.01080 0.01075 -0.98875 D58 1.04959 -0.00071 0.00000 -0.00654 -0.00653 1.04306 D59 1.05101 -0.00102 0.00000 -0.00752 -0.00746 1.04355 D60 -3.11479 0.00010 0.00000 0.00106 0.00109 -3.11370 D61 -1.06569 -0.00211 0.00000 -0.01627 -0.01619 -1.08188 D62 -0.98005 0.00034 0.00000 0.00110 0.00107 -0.97898 D63 1.13734 0.00146 0.00000 0.00968 0.00962 1.14696 D64 -3.09675 -0.00076 0.00000 -0.00765 -0.00766 -3.10441 D65 -3.11064 -0.00018 0.00000 -0.00224 -0.00224 -3.11287 D66 -0.99364 0.00070 0.00000 0.00510 0.00511 -0.98853 D67 1.05364 -0.00091 0.00000 -0.00811 -0.00811 1.04553 D68 1.05486 -0.00076 0.00000 -0.00729 -0.00732 1.04754 D69 -3.11133 0.00012 0.00000 0.00004 0.00003 -3.11130 D70 -1.06406 -0.00150 0.00000 -0.01317 -0.01319 -1.07724 D71 -0.99212 0.00054 0.00000 0.00378 0.00379 -0.98833 D72 1.12488 0.00141 0.00000 0.01111 0.01114 1.13601 D73 -3.11103 -0.00020 0.00000 -0.00209 -0.00208 -3.11311 D74 3.12690 0.00018 0.00000 0.00193 0.00193 3.12883 D75 -1.03750 0.00111 0.00000 0.00917 0.00915 -1.02835 D76 1.01319 -0.00100 0.00000 -0.00742 -0.00740 1.00580 D77 1.00946 -0.00079 0.00000 -0.00605 -0.00605 1.00341 D78 3.12824 0.00013 0.00000 0.00119 0.00117 3.12941 D79 -1.10425 -0.00198 0.00000 -0.01540 -0.01538 -1.11962 D80 -1.03678 0.00100 0.00000 0.00835 0.00834 -1.02845 D81 1.08200 0.00192 0.00000 0.01558 0.01555 1.09756 D82 3.13270 -0.00019 0.00000 -0.00101 -0.00099 3.13170 D83 -3.13741 -0.00003 0.00000 -0.00052 -0.00052 -3.13793 D84 -1.04651 0.00030 0.00000 0.00234 0.00234 -1.04417 D85 1.05312 -0.00034 0.00000 -0.00311 -0.00312 1.05001 D86 1.02469 -0.00057 0.00000 -0.00492 -0.00493 1.01976 D87 3.11559 -0.00023 0.00000 -0.00206 -0.00207 3.11351 D88 -1.06796 -0.00087 0.00000 -0.00751 -0.00753 -1.07549 D89 -1.01976 0.00055 0.00000 0.00490 0.00492 -1.01484 D90 1.07113 0.00089 0.00000 0.00776 0.00778 1.07892 D91 -3.11242 0.00025 0.00000 0.00231 0.00233 -3.11009 D92 -3.00504 0.00081 0.00000 0.01065 0.01063 -2.99441 D93 1.23940 -0.00039 0.00000 0.00843 0.00841 1.24781 D94 -0.92561 -0.00017 0.00000 0.00532 0.00530 -0.92030 D95 -3.02790 0.00002 0.00000 -0.00211 -0.00205 -3.02996 D96 -0.94611 0.00025 0.00000 -0.00009 -0.00002 -0.94613 D97 1.13875 0.00018 0.00000 -0.00070 -0.00064 1.13811 D98 -0.97670 0.00009 0.00000 -0.00340 -0.00345 -0.98015 D99 1.10510 0.00032 0.00000 -0.00138 -0.00142 1.10368 D100 -3.09324 0.00025 0.00000 -0.00199 -0.00203 -3.09527 D101 1.23129 -0.00043 0.00000 0.00335 0.00333 1.23462 D102 -2.97010 -0.00019 0.00000 0.00537 0.00536 -2.96474 D103 -0.88524 -0.00026 0.00000 0.00476 0.00474 -0.88050 D104 3.12546 -0.00218 0.00000 -0.01025 -0.01025 3.11521 D105 -1.04718 -0.00206 0.00000 -0.00920 -0.00922 -1.05640 D106 1.04132 -0.00212 0.00000 -0.00973 -0.00971 1.03161 D107 1.11470 0.00140 0.00000 0.00969 0.00968 1.12438 D108 -3.05794 0.00153 0.00000 0.01074 0.01071 -3.04723 D109 -0.96943 0.00147 0.00000 0.01022 0.01022 -0.95922 D110 -1.06823 0.00058 0.00000 -0.00128 -0.00127 -1.06951 D111 1.04231 0.00070 0.00000 -0.00023 -0.00024 1.04207 D112 3.13081 0.00064 0.00000 -0.00076 -0.00073 3.13008 D113 1.07010 0.00172 0.00000 -0.00370 -0.00379 1.06632 D114 -3.05182 0.00271 0.00000 0.01490 0.01492 -3.03690 D115 -0.97269 0.00237 0.00000 0.01356 0.01354 -0.95915 D116 3.08424 -0.00238 0.00000 -0.02740 -0.02747 3.05676 D117 -1.03768 -0.00139 0.00000 -0.00881 -0.00877 -1.04645 D118 1.04145 -0.00173 0.00000 -0.01014 -0.01015 1.03130 D119 -1.04542 -0.00014 0.00000 -0.01234 -0.01243 -1.05785 D120 1.11584 0.00084 0.00000 0.00625 0.00628 1.12212 D121 -3.08821 0.00051 0.00000 0.00492 0.00490 -3.08332 D122 -1.14788 0.00257 0.00000 0.01667 0.01666 -1.13122 D123 0.96068 0.00282 0.00000 0.01637 0.01635 0.97703 D124 3.02288 0.00232 0.00000 0.01218 0.01217 3.03505 D125 2.94692 -0.00220 0.00000 -0.00762 -0.00760 2.93932 D126 -1.22771 -0.00195 0.00000 -0.00793 -0.00791 -1.23561 D127 0.83450 -0.00245 0.00000 -0.01211 -0.01209 0.82240 D128 0.88643 -0.00056 0.00000 -0.00297 -0.00299 0.88344 D129 2.99498 -0.00031 0.00000 -0.00327 -0.00329 2.99170 D130 -1.22600 -0.00082 0.00000 -0.00746 -0.00747 -1.23347 D131 0.60774 0.00115 0.00000 0.00345 0.00342 0.61117 D132 -1.47044 -0.00101 0.00000 -0.01320 -0.01322 -1.48365 D133 2.76454 0.00139 0.00000 0.00742 0.00741 2.77195 D134 -1.49554 0.00069 0.00000 0.00365 0.00363 -1.49190 D135 2.70947 -0.00148 0.00000 -0.01300 -0.01301 2.69646 D136 0.66126 0.00093 0.00000 0.00761 0.00762 0.66888 D137 2.75259 0.00069 0.00000 0.00426 0.00425 2.75684 D138 0.67441 -0.00147 0.00000 -0.01239 -0.01239 0.66202 D139 -1.37380 0.00093 0.00000 0.00823 0.00824 -1.36556 D140 -0.07202 0.00013 0.00000 -0.00396 -0.00396 -0.07598 D141 3.11073 -0.00027 0.00000 -0.00453 -0.00451 3.10622 D142 2.02737 0.00162 0.00000 0.00955 0.00957 2.03694 D143 -1.07306 0.00121 0.00000 0.00898 0.00902 -1.06404 D144 -2.22940 -0.00075 0.00000 -0.00911 -0.00912 -2.23852 D145 0.95335 -0.00116 0.00000 -0.00968 -0.00967 0.94368 D146 0.06709 -0.00087 0.00000 -0.00663 -0.00658 0.06052 D147 -3.11751 -0.00107 0.00000 -0.00244 -0.00235 -3.11986 D148 -3.11820 -0.00047 0.00000 -0.00611 -0.00608 -3.12428 D149 -0.01962 -0.00066 0.00000 -0.00192 -0.00185 -0.02147 D150 -1.04693 0.00061 0.00000 0.00217 0.00212 -1.04481 D151 1.04043 -0.00046 0.00000 -0.00559 -0.00556 1.03487 D152 3.13960 0.00008 0.00000 -0.00171 -0.00172 3.13787 D153 2.13562 0.00020 0.00000 0.00162 0.00159 2.13721 D154 -2.06020 -0.00087 0.00000 -0.00615 -0.00609 -2.06630 D155 0.03897 -0.00033 0.00000 -0.00227 -0.00226 0.03671 Item Value Threshold Converged? Maximum Force 0.064249 0.000450 NO RMS Force 0.009238 0.000300 NO Maximum Displacement 0.191014 0.001800 NO RMS Displacement 0.052683 0.001200 NO Predicted change in Energy=-2.873274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263520 -0.418908 0.409608 2 6 0 -0.748366 -0.305932 0.580458 3 6 0 -0.082265 0.854084 0.178252 4 6 0 1.292911 0.977640 0.339034 5 6 0 2.045970 -0.042629 0.902564 6 6 0 1.377221 -1.180358 1.339142 7 6 0 -0.001864 -1.313950 1.189013 8 8 0 -0.656204 -2.425943 1.658223 9 1 0 -0.020982 -2.956513 2.161897 10 1 0 1.941557 -1.989212 1.816198 11 6 0 3.548746 0.101152 1.060329 12 6 0 4.313599 -0.165616 -0.249798 13 6 0 5.838845 -0.058842 -0.089264 14 6 0 6.603125 -0.284691 -1.402405 15 6 0 8.122744 -0.158794 -1.236937 16 1 0 8.647259 -0.320784 -2.190427 17 1 0 8.400499 0.841301 -0.871650 18 1 0 8.507303 -0.896812 -0.517061 19 1 0 6.361266 -1.285510 -1.796018 20 1 0 6.258571 0.445886 -2.152556 21 1 0 6.092523 0.938149 0.308550 22 1 0 6.177676 -0.797311 0.656870 23 1 0 4.055143 -1.171832 -0.617711 24 1 0 3.978338 0.551443 -1.016182 25 1 0 3.782450 1.117535 1.416219 26 1 0 3.909967 -0.589703 1.838515 27 1 0 1.775803 1.904985 0.021526 28 8 0 -0.740397 1.941429 -0.339583 29 6 0 -2.135911 2.089575 -0.029991 30 6 0 -2.606582 3.248310 -0.916377 31 1 0 -3.640891 3.534629 -0.687915 32 1 0 -1.974183 4.132718 -0.754257 33 1 0 -2.546133 2.985378 -1.982545 34 6 0 -2.303718 2.485673 1.447591 35 1 0 -3.363217 2.630998 1.701149 36 1 0 -1.895321 1.733246 2.134958 37 1 0 -1.777977 3.429811 1.648729 38 6 0 -2.829781 0.762396 -0.404400 39 6 0 -4.360637 0.706542 -0.301298 40 6 0 -4.885971 -0.574813 -0.981448 41 6 0 -3.974313 -1.776528 -0.827521 42 6 0 -2.775791 -1.697684 -0.230145 43 1 0 -2.160951 -2.594077 -0.170356 44 6 0 -4.479431 -3.059122 -1.439554 45 1 0 -5.440914 -3.357198 -0.991323 46 1 0 -4.646068 -2.941273 -2.522834 47 1 0 -3.773997 -3.889249 -1.297878 48 1 0 -5.003695 -0.388313 -2.064372 49 1 0 -5.891332 -0.818340 -0.599199 50 1 0 -4.657171 0.717097 0.759474 51 1 0 -4.834491 1.581813 -0.769040 52 1 0 -2.566504 0.593100 -1.462673 53 1 0 -2.691794 -0.390892 1.429689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4556774 0.1100884 0.0992966 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1955.5609226077 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 2.98D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000795 0.001028 0.000455 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.756422774 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707536 0.000786409 0.003371482 2 6 -0.001019273 -0.005451584 -0.020903009 3 6 0.002088076 0.004089626 -0.001601140 4 6 0.014706492 -0.002109590 0.009126200 5 6 0.000359680 0.002939947 0.004480733 6 6 -0.014114880 -0.000575050 0.005054580 7 6 -0.001006739 0.000804201 0.008005620 8 8 0.001354851 0.001105974 -0.002218749 9 1 -0.000827645 -0.000840432 0.000427922 10 1 0.002709938 -0.000076967 -0.001692632 11 6 -0.000460767 0.000970881 -0.001504963 12 6 -0.000085493 -0.000978917 0.002663627 13 6 0.000252230 -0.000670464 -0.001560503 14 6 0.000010848 0.000119357 0.001066535 15 6 0.000175609 -0.001076963 0.001827725 16 1 -0.000554644 0.002285584 -0.001084882 17 1 -0.001738555 -0.001111502 -0.000664529 18 1 0.002043843 -0.000290298 -0.000669229 19 1 0.002307587 0.000965574 -0.000044121 20 1 -0.002495638 -0.000092112 -0.000028906 21 1 -0.002097092 -0.000650488 -0.000039478 22 1 0.002307138 0.000523608 0.000003645 23 1 0.002386473 0.000874821 -0.000001345 24 1 -0.002571970 0.000043186 -0.000290327 25 1 -0.001420741 -0.001851876 -0.000406402 26 1 0.001692115 -0.000923769 -0.001210596 27 1 -0.002760525 0.000304497 -0.003056765 28 8 -0.001340309 -0.002267589 0.008601613 29 6 0.002287288 0.005365360 -0.012138093 30 6 0.004187675 -0.002730613 0.000864330 31 1 -0.001494697 -0.000944453 0.001776341 32 1 -0.002786766 -0.000821473 -0.000813852 33 1 -0.001229277 0.002427032 0.000337378 34 6 -0.001554470 0.004430914 0.001820052 35 1 -0.000006719 -0.001889373 0.001810299 36 1 0.001771106 -0.001899203 -0.000966841 37 1 -0.001119365 -0.002046286 -0.001345118 38 6 0.001344226 0.001206896 0.000234242 39 6 0.001799826 0.001737594 -0.001612142 40 6 0.000061455 -0.000923427 0.000541385 41 6 0.000246248 -0.000107708 0.002195434 42 6 -0.004751157 -0.002722425 -0.002053968 43 1 0.001773650 0.002270403 0.000076124 44 6 -0.001575901 -0.000720382 0.000487541 45 1 0.001117447 -0.001762889 0.000821319 46 1 -0.001255601 0.001702410 -0.000967112 47 1 0.002169848 0.001025466 -0.000775815 48 1 -0.001088437 0.002130476 -0.001876815 49 1 0.001514405 -0.001836483 0.001156951 50 1 0.000701496 -0.002121873 0.000272017 51 1 -0.002011648 -0.000034864 0.001300222 52 1 -0.001034270 0.002321119 0.001041193 53 1 0.002740565 -0.000902282 0.000162822 ------------------------------------------------------------------- Cartesian Forces: Max 0.020903009 RMS 0.003300161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008802720 RMS 0.001605587 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.74D-02 DEPred=-2.87D-02 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6240D-01 Trust test= 9.54D-01 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00271 0.00279 0.00280 Eigenvalues --- 0.00309 0.00461 0.00581 0.00637 0.00647 Eigenvalues --- 0.01055 0.01102 0.01194 0.01588 0.01703 Eigenvalues --- 0.01963 0.02166 0.02198 0.02622 0.02686 Eigenvalues --- 0.02701 0.02731 0.02802 0.02840 0.02857 Eigenvalues --- 0.02870 0.03423 0.03436 0.03467 0.03613 Eigenvalues --- 0.03762 0.04009 0.04191 0.04590 0.04769 Eigenvalues --- 0.04774 0.04789 0.05026 0.05224 0.05254 Eigenvalues --- 0.05343 0.05355 0.05372 0.05417 0.05449 Eigenvalues --- 0.05497 0.05516 0.05581 0.05924 0.06513 Eigenvalues --- 0.07018 0.07175 0.07850 0.08129 0.08325 Eigenvalues --- 0.08346 0.08370 0.08539 0.09367 0.09648 Eigenvalues --- 0.11814 0.12206 0.12223 0.12241 0.12856 Eigenvalues --- 0.13153 0.15690 0.15893 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16034 0.18162 Eigenvalues --- 0.19145 0.21293 0.21909 0.21925 0.21932 Eigenvalues --- 0.22039 0.23158 0.23311 0.23623 0.24578 Eigenvalues --- 0.24975 0.24992 0.25219 0.25785 0.27404 Eigenvalues --- 0.27810 0.28021 0.28164 0.28338 0.28747 Eigenvalues --- 0.28799 0.28810 0.29007 0.29708 0.30371 Eigenvalues --- 0.30800 0.30928 0.31377 0.31748 0.31938 Eigenvalues --- 0.31945 0.31961 0.31967 0.31984 0.31996 Eigenvalues --- 0.32015 0.32031 0.32034 0.32038 0.32045 Eigenvalues --- 0.32062 0.32091 0.32131 0.32139 0.32144 Eigenvalues --- 0.32156 0.32160 0.32181 0.32213 0.32224 Eigenvalues --- 0.32234 0.32251 0.32319 0.32348 0.33287 Eigenvalues --- 0.33353 0.33751 0.40381 0.46099 0.49224 Eigenvalues --- 0.50135 0.52643 0.53180 0.53795 0.54379 Eigenvalues --- 0.55886 0.56932 0.59565 RFO step: Lambda=-2.84768273D-03 EMin= 2.29999992D-03 Quartic linear search produced a step of 0.22959. Iteration 1 RMS(Cart)= 0.07183456 RMS(Int)= 0.00135760 Iteration 2 RMS(Cart)= 0.00283627 RMS(Int)= 0.00016105 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00016105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88927 -0.00228 0.00356 -0.01491 -0.01148 2.87779 R2 2.91456 0.00074 0.00167 0.00266 0.00353 2.91808 R3 2.87025 0.00117 0.00281 0.00448 0.00717 2.87743 R4 2.09135 -0.00179 -0.00376 -0.00280 -0.00657 2.08478 R5 2.63960 0.00748 0.01932 -0.00341 0.01612 2.65572 R6 2.63460 0.00880 0.01860 0.00003 0.01856 2.65316 R7 2.62681 0.00735 0.01928 -0.00377 0.01555 2.64235 R8 2.59355 -0.00261 0.00045 -0.00568 -0.00485 2.58870 R9 2.62231 0.00755 0.02039 -0.00487 0.01559 2.63789 R10 2.06488 -0.00387 -0.00455 -0.00932 -0.01388 2.05100 R11 2.62682 0.00770 0.02171 -0.00625 0.01549 2.64232 R12 2.86834 -0.00195 0.00169 -0.00947 -0.00778 2.86056 R13 2.63362 0.00457 0.02166 -0.01294 0.00869 2.64231 R14 2.07035 -0.00319 -0.00319 -0.00827 -0.01147 2.05888 R15 2.59440 0.00045 0.00487 -0.00403 0.00083 2.59523 R16 1.83089 0.00075 -0.00089 0.00265 0.00176 1.83265 R17 2.91079 0.00052 0.00155 0.00055 0.00210 2.91290 R18 2.08240 -0.00230 -0.00585 -0.00255 -0.00840 2.07400 R19 2.08156 -0.00222 -0.00593 -0.00214 -0.00807 2.07349 R20 2.90523 -0.00120 0.00000 -0.00508 -0.00508 2.90015 R21 2.08267 -0.00221 -0.00608 -0.00195 -0.00803 2.07464 R22 2.08206 -0.00220 -0.00621 -0.00178 -0.00799 2.07407 R23 2.90273 -0.00060 -0.00034 -0.00216 -0.00250 2.90023 R24 2.08436 -0.00185 -0.00550 -0.00120 -0.00670 2.07766 R25 2.08458 -0.00191 -0.00558 -0.00135 -0.00693 2.07766 R26 2.89842 -0.00059 -0.00033 -0.00214 -0.00247 2.89595 R27 2.08305 -0.00218 -0.00607 -0.00188 -0.00795 2.07510 R28 2.08315 -0.00218 -0.00607 -0.00188 -0.00796 2.07519 R29 2.07913 -0.00258 -0.00632 -0.00310 -0.00941 2.06971 R30 2.07936 -0.00214 -0.00614 -0.00158 -0.00772 2.07164 R31 2.07937 -0.00214 -0.00611 -0.00164 -0.00775 2.07162 R32 2.71572 0.00684 0.00749 0.01317 0.02076 2.73648 R33 2.89682 -0.00152 -0.00483 -0.00142 -0.00625 2.89056 R34 2.90815 -0.00123 -0.00132 -0.00387 -0.00519 2.90296 R35 2.91719 -0.00082 0.00248 -0.00575 -0.00337 2.91382 R36 2.07351 -0.00225 -0.00678 -0.00129 -0.00806 2.06545 R37 2.07731 -0.00268 -0.00650 -0.00323 -0.00974 2.06757 R38 2.07827 -0.00262 -0.00625 -0.00329 -0.00954 2.06873 R39 2.07694 -0.00240 -0.00617 -0.00252 -0.00869 2.06825 R40 2.07475 -0.00241 -0.00628 -0.00243 -0.00870 2.06605 R41 2.07720 -0.00245 -0.00642 -0.00246 -0.00888 2.06832 R42 2.90137 -0.00048 -0.00020 -0.00043 -0.00060 2.90077 R43 2.08549 -0.00236 -0.00634 -0.00233 -0.00867 2.07682 R44 2.91560 0.00069 0.00234 -0.00266 -0.00023 2.91538 R45 2.08152 -0.00224 -0.00603 -0.00213 -0.00816 2.07336 R46 2.07820 -0.00237 -0.00631 -0.00227 -0.00859 2.06961 R47 2.86525 0.00110 0.00210 -0.00145 0.00093 2.86617 R48 2.08844 -0.00195 -0.00447 -0.00269 -0.00716 2.08128 R49 2.08399 -0.00214 -0.00545 -0.00233 -0.00778 2.07621 R50 2.53500 -0.00103 -0.00122 -0.00130 -0.00239 2.53262 R51 2.85015 -0.00024 -0.00065 -0.00026 -0.00091 2.84925 R52 2.05722 -0.00217 -0.00464 -0.00291 -0.00755 2.04967 R53 2.08231 -0.00178 -0.00506 -0.00138 -0.00643 2.07588 R54 2.08312 -0.00181 -0.00487 -0.00166 -0.00653 2.07659 R55 2.07597 -0.00238 -0.00658 -0.00203 -0.00861 2.06735 A1 1.94574 -0.00020 -0.00122 -0.01012 -0.01161 1.93413 A2 2.03031 -0.00098 -0.00235 -0.01033 -0.01211 2.01819 A3 1.85316 0.00114 0.00435 0.00840 0.01274 1.86591 A4 1.87415 0.00103 0.00394 0.01332 0.01682 1.89097 A5 1.90181 -0.00135 -0.00506 -0.01350 -0.01858 1.88323 A6 1.85358 0.00028 -0.00010 0.01221 0.01235 1.86593 A7 2.09643 0.00121 0.00239 0.00270 0.00456 2.10099 A8 2.12465 0.00422 0.00578 0.01400 0.02009 2.14475 A9 2.06099 -0.00545 -0.00821 -0.01735 -0.02543 2.03556 A10 2.10864 0.00419 0.01028 0.00922 0.01907 2.12771 A11 2.13877 -0.00144 -0.00581 0.00353 -0.00269 2.13608 A12 2.03490 -0.00270 -0.00425 -0.01092 -0.01552 2.01938 A13 2.11589 -0.00298 -0.00699 -0.00700 -0.01394 2.10195 A14 2.07035 0.00007 0.00043 -0.00387 -0.00346 2.06688 A15 2.09689 0.00291 0.00655 0.01084 0.01737 2.11426 A16 2.05810 0.00209 0.00265 0.00842 0.01101 2.06910 A17 2.10581 -0.00022 -0.00146 0.00021 -0.00140 2.10441 A18 2.11905 -0.00186 -0.00113 -0.00812 -0.00939 2.10966 A19 2.11846 -0.00268 -0.00269 -0.01203 -0.01476 2.10369 A20 2.08658 0.00146 0.00133 0.00691 0.00826 2.09484 A21 2.07814 0.00122 0.00136 0.00513 0.00651 2.08465 A22 2.10315 0.00479 0.00487 0.01775 0.02243 2.12558 A23 2.07100 -0.00491 -0.01458 -0.00793 -0.02248 2.04852 A24 2.10884 0.00013 0.00975 -0.00954 0.00024 2.10908 A25 1.88466 0.00044 -0.00042 0.00377 0.00334 1.88800 A26 1.96796 0.00166 0.00640 0.00225 0.00867 1.97663 A27 1.90807 -0.00018 0.00002 0.00203 0.00206 1.91013 A28 1.91632 -0.00077 -0.00253 -0.00354 -0.00604 1.91028 A29 1.90617 -0.00077 -0.00299 -0.00095 -0.00398 1.90220 A30 1.90650 -0.00043 -0.00194 -0.00145 -0.00338 1.90312 A31 1.85539 0.00042 0.00070 0.00163 0.00230 1.85770 A32 1.97337 -0.00018 0.00495 -0.00315 0.00178 1.97515 A33 1.90246 0.00000 -0.00158 0.00161 -0.00001 1.90245 A34 1.90479 -0.00004 -0.00135 0.00080 -0.00058 1.90421 A35 1.90808 0.00044 -0.00017 0.00632 0.00615 1.91424 A36 1.90638 0.00046 -0.00027 0.00645 0.00619 1.91257 A37 1.86568 -0.00071 -0.00191 -0.01268 -0.01461 1.85107 A38 1.97594 0.00014 0.00476 -0.00089 0.00383 1.97978 A39 1.90563 0.00018 -0.00058 0.00413 0.00352 1.90915 A40 1.90590 0.00011 -0.00078 0.00299 0.00219 1.90809 A41 1.90370 0.00010 -0.00084 0.00348 0.00261 1.90631 A42 1.90389 0.00010 -0.00100 0.00303 0.00201 1.90590 A43 1.86555 -0.00068 -0.00188 -0.01356 -0.01544 1.85012 A44 1.96999 0.00042 0.00430 0.00105 0.00532 1.97530 A45 1.90666 -0.00015 -0.00134 0.00054 -0.00083 1.90583 A46 1.90581 -0.00014 -0.00135 0.00152 0.00011 1.90592 A47 1.90756 0.00015 -0.00022 0.00370 0.00348 1.91105 A48 1.90571 0.00023 0.00018 0.00492 0.00509 1.91080 A49 1.86518 -0.00058 -0.00187 -0.01252 -0.01439 1.85079 A50 1.94631 -0.00019 0.00208 -0.00281 -0.00073 1.94559 A51 1.93961 0.00013 0.00005 0.00056 0.00060 1.94022 A52 1.94098 0.00013 0.00022 0.00023 0.00044 1.94142 A53 1.87672 0.00013 -0.00061 0.00270 0.00209 1.87881 A54 1.87717 0.00010 -0.00075 0.00230 0.00154 1.87872 A55 1.87989 -0.00031 -0.00113 -0.00286 -0.00399 1.87590 A56 2.05561 -0.00010 0.00264 0.00790 0.01036 2.06598 A57 1.82504 -0.00126 -0.00553 -0.01551 -0.02078 1.80425 A58 1.91693 -0.00007 0.00118 -0.00765 -0.00640 1.91053 A59 1.87088 0.00002 0.00130 -0.00780 -0.00661 1.86427 A60 1.90408 0.00171 0.00249 0.01976 0.02211 1.92618 A61 1.95155 0.00008 0.00080 0.00443 0.00503 1.95658 A62 1.98793 -0.00058 -0.00069 0.00405 0.00310 1.99103 A63 1.94580 -0.00093 -0.00251 -0.00381 -0.00635 1.93945 A64 1.92435 -0.00152 -0.00296 -0.00772 -0.01072 1.91363 A65 1.94225 -0.00068 -0.00104 -0.00485 -0.00593 1.93631 A66 1.87721 0.00144 0.00325 0.00907 0.01228 1.88949 A67 1.89236 0.00080 0.00169 0.00335 0.00501 1.89736 A68 1.87937 0.00106 0.00199 0.00488 0.00682 1.88619 A69 1.93977 -0.00097 0.00011 -0.00819 -0.00812 1.93165 A70 1.96509 -0.00142 -0.00192 -0.00868 -0.01065 1.95444 A71 1.92262 -0.00099 -0.00323 -0.00307 -0.00633 1.91629 A72 1.88049 0.00118 0.00117 0.00609 0.00720 1.88769 A73 1.88103 0.00103 0.00153 0.00633 0.00784 1.88887 A74 1.87148 0.00139 0.00269 0.00888 0.01154 1.88302 A75 1.94492 0.00080 0.00273 0.00186 0.00432 1.94924 A76 1.87840 -0.00003 -0.00021 0.01411 0.01354 1.89193 A77 1.87656 -0.00077 -0.00361 -0.01124 -0.01483 1.86173 A78 2.05235 -0.00012 0.00264 -0.00543 -0.00246 2.04989 A79 1.83096 -0.00017 -0.00188 -0.00398 -0.00585 1.82511 A80 1.87201 0.00019 -0.00039 0.00298 0.00270 1.87471 A81 1.91783 -0.00014 0.00127 0.00214 0.00328 1.92111 A82 1.91001 0.00015 -0.00045 0.00157 0.00115 1.91116 A83 1.95207 -0.00020 -0.00078 -0.00400 -0.00474 1.94734 A84 1.91860 -0.00010 -0.00047 -0.00209 -0.00272 1.91588 A85 1.90369 0.00025 0.00054 0.00107 0.00184 1.90553 A86 1.86082 0.00005 -0.00015 0.00123 0.00106 1.86188 A87 1.99188 0.00023 0.00066 0.00060 0.00100 1.99288 A88 1.90507 0.00023 0.00095 0.00719 0.00809 1.91316 A89 1.91878 0.00002 0.00052 -0.00349 -0.00293 1.91585 A90 1.87264 0.00057 0.00213 0.01338 0.01545 1.88809 A91 1.91552 0.00000 0.00002 -0.00114 -0.00102 1.91449 A92 1.85438 -0.00113 -0.00463 -0.01745 -0.02207 1.83231 A93 2.13628 0.00040 0.00021 0.00207 0.00204 2.13832 A94 2.01688 -0.00015 -0.00052 -0.00012 -0.00056 2.01631 A95 2.12929 -0.00025 0.00031 -0.00150 -0.00110 2.12819 A96 2.13931 -0.00080 -0.00099 0.00616 0.00452 2.14384 A97 2.07103 -0.00143 -0.00217 -0.01366 -0.01559 2.05544 A98 2.07221 0.00223 0.00320 0.00808 0.01154 2.08374 A99 1.93606 0.00109 0.00326 0.00378 0.00705 1.94311 A100 1.93745 0.00095 0.00331 0.00241 0.00572 1.94317 A101 1.95542 -0.00126 -0.00323 -0.00400 -0.00721 1.94821 A102 1.87210 -0.00161 -0.00480 -0.01059 -0.01540 1.85670 A103 1.87910 0.00038 0.00062 0.00426 0.00490 1.88400 A104 1.88031 0.00039 0.00060 0.00389 0.00450 1.88481 D1 0.14274 0.00025 0.00137 0.05861 0.05987 0.20261 D2 -3.05043 -0.00021 0.00025 0.04308 0.04320 -3.00722 D3 2.29941 0.00071 0.00385 0.05999 0.06345 2.36287 D4 -0.89376 0.00026 0.00273 0.04446 0.04679 -0.84697 D5 -1.92626 0.00130 0.00547 0.07529 0.08089 -1.84537 D6 1.16375 0.00084 0.00435 0.05977 0.06423 1.22798 D7 -0.68659 -0.00072 -0.00024 -0.05296 -0.05307 -0.73966 D8 -2.96078 -0.00113 -0.00551 -0.05832 -0.06395 -3.02473 D9 1.31075 -0.00095 -0.00311 -0.06320 -0.06628 1.24447 D10 -2.92947 -0.00009 0.00070 -0.04245 -0.04171 -2.97118 D11 1.07953 -0.00050 -0.00457 -0.04780 -0.05259 1.02694 D12 -0.93212 -0.00032 -0.00217 -0.05268 -0.05492 -0.98704 D13 1.35307 -0.00027 0.00123 -0.05691 -0.05539 1.29768 D14 -0.92112 -0.00068 -0.00404 -0.06226 -0.06627 -0.98739 D15 -2.93278 -0.00050 -0.00163 -0.06714 -0.06860 -3.00137 D16 -2.75913 0.00093 0.00370 0.06776 0.07206 -2.68707 D17 0.42122 0.00069 0.00260 0.04977 0.05290 0.47412 D18 -0.56586 0.00080 0.00362 0.05767 0.06145 -0.50441 D19 2.61449 0.00056 0.00253 0.03968 0.04230 2.65679 D20 1.46678 -0.00013 -0.00035 0.05454 0.05440 1.52118 D21 -1.63606 -0.00037 -0.00145 0.03655 0.03524 -1.60081 D22 3.13034 0.00060 0.00246 0.01901 0.02176 -3.13109 D23 0.03535 -0.00054 -0.00215 -0.02918 -0.03154 0.00381 D24 0.03847 0.00076 0.00317 0.03308 0.03614 0.07461 D25 -3.05652 -0.00037 -0.00144 -0.01511 -0.01716 -3.07368 D26 -3.13435 -0.00043 -0.00160 -0.01388 -0.01551 3.13333 D27 -0.01391 0.00000 0.00065 0.00074 0.00129 -0.01262 D28 -0.04332 -0.00070 -0.00242 -0.02856 -0.03080 -0.07412 D29 3.07711 -0.00026 -0.00018 -0.01394 -0.01399 3.06312 D30 -0.00057 -0.00057 -0.00231 -0.02267 -0.02527 -0.02584 D31 -3.13046 -0.00051 -0.00200 -0.02048 -0.02277 3.12996 D32 3.09710 0.00052 0.00194 0.02310 0.02493 3.12203 D33 -0.03280 0.00058 0.00224 0.02528 0.02743 -0.00536 D34 0.38877 -0.00045 0.00014 -0.01621 -0.01630 0.37247 D35 -2.70807 -0.00171 -0.00481 -0.06298 -0.06736 -2.77543 D36 -0.03234 0.00001 0.00040 0.00560 0.00594 -0.02640 D37 3.13179 -0.00046 -0.00204 -0.01949 -0.02171 3.11009 D38 3.09738 -0.00008 0.00006 0.00329 0.00322 3.10060 D39 -0.02167 -0.00054 -0.00238 -0.02181 -0.02442 -0.04610 D40 0.02733 0.00011 0.00043 -0.00091 -0.00052 0.02681 D41 -3.10894 0.00003 -0.00052 -0.00350 -0.00396 -3.11290 D42 -3.13698 0.00060 0.00288 0.02450 0.02732 -3.10966 D43 0.00993 0.00053 0.00194 0.02191 0.02388 0.03381 D44 -1.38594 0.00010 0.00051 -0.01128 -0.01092 -1.39685 D45 0.73794 0.00011 0.00098 -0.00954 -0.00866 0.72927 D46 2.76706 0.00007 0.00039 -0.00842 -0.00814 2.75892 D47 1.77899 -0.00043 -0.00209 -0.03748 -0.03948 1.73951 D48 -2.38032 -0.00043 -0.00162 -0.03574 -0.03722 -2.41754 D49 -0.35119 -0.00046 -0.00221 -0.03462 -0.03670 -0.38790 D50 0.01073 0.00038 0.00083 0.01321 0.01432 0.02505 D51 -3.10925 -0.00001 -0.00103 -0.00176 -0.00280 -3.11204 D52 -3.13616 0.00045 0.00177 0.01580 0.01774 -3.11842 D53 0.02705 0.00006 -0.00010 0.00082 0.00063 0.02768 D54 -2.99650 -0.00110 -0.00342 -0.04576 -0.04905 -3.04554 D55 0.12387 -0.00060 -0.00125 -0.03075 -0.03213 0.09174 D56 -3.11469 0.00008 0.00050 -0.01610 -0.01560 -3.13029 D57 -0.98875 0.00051 0.00247 -0.00899 -0.00654 -0.99529 D58 1.04306 -0.00036 -0.00150 -0.02281 -0.02430 1.01875 D59 1.04355 -0.00026 -0.00171 -0.01952 -0.02122 1.02233 D60 -3.11370 0.00017 0.00025 -0.01241 -0.01216 -3.12585 D61 -1.08188 -0.00069 -0.00372 -0.02623 -0.02992 -1.11180 D62 -0.97898 -0.00009 0.00025 -0.02014 -0.01990 -0.99888 D63 1.14696 0.00034 0.00221 -0.01303 -0.01084 1.13612 D64 -3.10441 -0.00052 -0.00176 -0.02684 -0.02860 -3.13302 D65 -3.11287 -0.00008 -0.00051 -0.01563 -0.01615 -3.12902 D66 -0.98853 0.00027 0.00117 -0.00881 -0.00763 -0.99616 D67 1.04553 -0.00038 -0.00186 -0.02106 -0.02293 1.02260 D68 1.04754 -0.00027 -0.00168 -0.02009 -0.02179 1.02575 D69 -3.11130 0.00008 0.00001 -0.01327 -0.01327 -3.12457 D70 -1.07724 -0.00057 -0.00303 -0.02552 -0.02857 -1.10581 D71 -0.98833 0.00008 0.00087 -0.01210 -0.01122 -0.99955 D72 1.13601 0.00042 0.00256 -0.00527 -0.00270 1.13331 D73 -3.11311 -0.00023 -0.00048 -0.01753 -0.01800 -3.13111 D74 3.12883 0.00010 0.00044 0.00847 0.00891 3.13775 D75 -1.02835 0.00047 0.00210 0.01428 0.01637 -1.01198 D76 1.00580 -0.00038 -0.00170 0.00042 -0.00127 1.00453 D77 1.00341 -0.00029 -0.00139 0.00129 -0.00010 1.00331 D78 3.12941 0.00008 0.00027 0.00710 0.00735 3.13677 D79 -1.11962 -0.00077 -0.00353 -0.00676 -0.01028 -1.12991 D80 -1.02845 0.00041 0.00191 0.01387 0.01579 -1.01266 D81 1.09756 0.00078 0.00357 0.01968 0.02324 1.12080 D82 3.13170 -0.00007 -0.00023 0.00582 0.00561 3.13731 D83 -3.13793 -0.00004 -0.00012 -0.00162 -0.00175 -3.13968 D84 -1.04417 0.00009 0.00054 0.00029 0.00082 -1.04336 D85 1.05001 -0.00013 -0.00072 -0.00280 -0.00352 1.04649 D86 1.01976 -0.00024 -0.00113 -0.00565 -0.00680 1.01296 D87 3.11351 -0.00012 -0.00048 -0.00375 -0.00423 3.10928 D88 -1.07549 -0.00033 -0.00173 -0.00683 -0.00857 -1.08406 D89 -1.01484 0.00023 0.00113 0.00450 0.00565 -1.00919 D90 1.07892 0.00036 0.00179 0.00641 0.00821 1.08713 D91 -3.11009 0.00014 0.00053 0.00332 0.00388 -3.10621 D92 -2.99441 0.00108 0.00244 0.03626 0.03871 -2.95570 D93 1.24781 -0.00019 0.00193 0.02520 0.02707 1.27488 D94 -0.92030 0.00055 0.00122 0.03000 0.03140 -0.88890 D95 -3.02996 -0.00035 -0.00047 -0.00732 -0.00771 -3.03767 D96 -0.94613 -0.00015 -0.00001 -0.00350 -0.00344 -0.94957 D97 1.13811 -0.00025 -0.00015 -0.00558 -0.00565 1.13246 D98 -0.98015 -0.00029 -0.00079 -0.01498 -0.01591 -0.99606 D99 1.10368 -0.00009 -0.00033 -0.01117 -0.01163 1.09204 D100 -3.09527 -0.00019 -0.00047 -0.01325 -0.01384 -3.10911 D101 1.23462 0.00031 0.00076 0.00857 0.00940 1.24402 D102 -2.96474 0.00052 0.00123 0.01239 0.01367 -2.95107 D103 -0.88050 0.00041 0.00109 0.01031 0.01146 -0.86904 D104 3.11521 0.00001 -0.00235 0.00370 0.00145 3.11666 D105 -1.05640 -0.00016 -0.00212 -0.00040 -0.00240 -1.05880 D106 1.03161 -0.00001 -0.00223 0.00303 0.00091 1.03253 D107 1.12438 0.00062 0.00222 0.01547 0.01770 1.14208 D108 -3.04723 0.00044 0.00246 0.01136 0.01385 -3.03338 D109 -0.95922 0.00060 0.00235 0.01479 0.01717 -0.94205 D110 -1.06951 -0.00041 -0.00029 -0.00912 -0.00955 -1.07906 D111 1.04207 -0.00058 -0.00006 -0.01322 -0.01340 1.02867 D112 3.13008 -0.00043 -0.00017 -0.00979 -0.01009 3.12000 D113 1.06632 -0.00009 -0.00087 0.00763 0.00657 1.07289 D114 -3.03690 0.00049 0.00342 0.02463 0.02761 -3.00929 D115 -0.95915 0.00054 0.00311 0.02224 0.02526 -0.93389 D116 3.05676 -0.00155 -0.00631 -0.01310 -0.01941 3.03735 D117 -1.04645 -0.00097 -0.00201 0.00390 0.00163 -1.04482 D118 1.03130 -0.00092 -0.00233 0.00151 -0.00072 1.03057 D119 -1.05785 0.00036 -0.00285 0.02028 0.01737 -1.04047 D120 1.12212 0.00094 0.00144 0.03728 0.03842 1.16053 D121 -3.08332 0.00098 0.00112 0.03490 0.03606 -3.04726 D122 -1.13122 0.00066 0.00382 0.01246 0.01654 -1.11468 D123 0.97703 0.00053 0.00375 0.01221 0.01597 0.99301 D124 3.03505 0.00057 0.00279 0.01230 0.01512 3.05018 D125 2.93932 -0.00031 -0.00175 0.00161 0.00034 2.93966 D126 -1.23561 -0.00044 -0.00182 0.00136 -0.00023 -1.23584 D127 0.82240 -0.00040 -0.00278 0.00145 -0.00108 0.82133 D128 0.88344 -0.00017 -0.00069 0.00789 0.00739 0.89083 D129 2.99170 -0.00029 -0.00076 0.00764 0.00682 2.99852 D130 -1.23347 -0.00026 -0.00172 0.00773 0.00597 -1.22750 D131 0.61117 0.00031 0.00079 0.01735 0.01804 0.62920 D132 -1.48365 -0.00073 -0.00303 -0.00532 -0.00846 -1.49212 D133 2.77195 0.00050 0.00170 0.01355 0.01513 2.78708 D134 -1.49190 0.00029 0.00083 0.01537 0.01626 -1.47565 D135 2.69646 -0.00075 -0.00299 -0.00730 -0.01024 2.68622 D136 0.66888 0.00047 0.00175 0.01157 0.01335 0.68223 D137 2.75684 0.00014 0.00098 0.01445 0.01547 2.77231 D138 0.66202 -0.00090 -0.00284 -0.00821 -0.01103 0.65099 D139 -1.36556 0.00032 0.00189 0.01066 0.01256 -1.35300 D140 -0.07598 -0.00021 -0.00091 -0.01232 -0.01335 -0.08934 D141 3.10622 -0.00032 -0.00103 -0.02451 -0.02556 3.08066 D142 2.03694 0.00062 0.00220 0.00666 0.00882 2.04576 D143 -1.06404 0.00051 0.00207 -0.00553 -0.00339 -1.06743 D144 -2.23852 -0.00041 -0.00209 -0.00726 -0.00942 -2.24795 D145 0.94368 -0.00052 -0.00222 -0.01945 -0.02163 0.92205 D146 0.06052 -0.00039 -0.00151 -0.02805 -0.02948 0.03103 D147 -3.11986 -0.00024 -0.00054 -0.01050 -0.01061 -3.13047 D148 -3.12428 -0.00027 -0.00140 -0.01505 -0.01649 -3.14077 D149 -0.02147 -0.00011 -0.00042 0.00250 0.00239 -0.01908 D150 -1.04481 0.00031 0.00049 -0.00241 -0.00200 -1.04681 D151 1.03487 -0.00037 -0.00128 -0.01165 -0.01298 1.02188 D152 3.13787 -0.00007 -0.00040 -0.00774 -0.00821 3.12967 D153 2.13721 0.00018 0.00036 -0.01463 -0.01421 2.12300 D154 -2.06630 -0.00050 -0.00140 -0.02387 -0.02519 -2.09149 D155 0.03671 -0.00020 -0.00052 -0.01997 -0.02042 0.01630 Item Value Threshold Converged? Maximum Force 0.008803 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.330538 0.001800 NO RMS Displacement 0.071903 0.001200 NO Predicted change in Energy=-2.130209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274838 -0.404676 0.447098 2 6 0 -0.767843 -0.284735 0.630623 3 6 0 -0.097851 0.892675 0.256695 4 6 0 1.286040 1.032707 0.399526 5 6 0 2.047470 0.002499 0.954025 6 6 0 1.391775 -1.152943 1.390063 7 6 0 0.007451 -1.282820 1.242129 8 8 0 -0.647740 -2.399886 1.699231 9 1 0 -0.006912 -2.954943 2.170141 10 1 0 1.959222 -1.960746 1.851038 11 6 0 3.550778 0.134270 1.072836 12 6 0 4.293504 -0.159804 -0.245462 13 6 0 5.818351 -0.041063 -0.118843 14 6 0 6.563066 -0.315522 -1.432419 15 6 0 8.084701 -0.190133 -1.300619 16 1 0 8.587419 -0.389404 -2.253053 17 1 0 8.372350 0.817114 -0.977345 18 1 0 8.478981 -0.898102 -0.562317 19 1 0 6.307820 -1.322401 -1.788590 20 1 0 6.203752 0.379198 -2.203248 21 1 0 6.077443 0.965087 0.240770 22 1 0 6.174956 -0.739529 0.651719 23 1 0 4.028422 -1.168700 -0.587724 24 1 0 3.934134 0.528223 -1.021404 25 1 0 3.803334 1.148929 1.406327 26 1 0 3.917093 -0.548199 1.850010 27 1 0 1.746655 1.962823 0.082210 28 8 0 -0.752271 1.971567 -0.276509 29 6 0 -2.174646 2.100642 -0.037477 30 6 0 -2.591940 3.226692 -0.984904 31 1 0 -3.638220 3.503072 -0.831483 32 1 0 -1.973445 4.110272 -0.800965 33 1 0 -2.456881 2.929179 -2.029734 34 6 0 -2.412881 2.514694 1.422544 35 1 0 -3.482054 2.642690 1.618367 36 1 0 -2.023824 1.774240 2.126588 37 1 0 -1.911571 3.466473 1.624433 38 6 0 -2.815678 0.751875 -0.421453 39 6 0 -4.348710 0.674384 -0.431453 40 6 0 -4.808317 -0.633872 -1.107699 41 6 0 -3.911365 -1.825072 -0.830315 42 6 0 -2.763613 -1.718906 -0.146547 43 1 0 -2.155759 -2.602811 0.013656 44 6 0 -4.376648 -3.137403 -1.408785 45 1 0 -5.363042 -3.419780 -1.016347 46 1 0 -4.483113 -3.077612 -2.500863 47 1 0 -3.678569 -3.948409 -1.181226 48 1 0 -4.858928 -0.488407 -2.198243 49 1 0 -5.838128 -0.867226 -0.804154 50 1 0 -4.724044 0.711340 0.598863 51 1 0 -4.791575 1.526447 -0.958050 52 1 0 -2.470165 0.563716 -1.447624 53 1 0 -2.728087 -0.316921 1.449073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4444396 0.1108100 0.0999874 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.8283082075 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.24D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008513 0.001294 -0.002422 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.758735741 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542785 0.000207569 0.000320033 2 6 -0.000092231 -0.000796918 -0.002362606 3 6 0.000786423 -0.000578248 -0.001532737 4 6 -0.001374696 -0.000455608 0.001294350 5 6 0.001809564 0.000550680 -0.000531529 6 6 -0.000660066 -0.000527313 -0.001336506 7 6 0.001189019 -0.000528068 0.002787742 8 8 -0.001427584 0.001787758 0.000666865 9 1 -0.000190045 -0.000674265 -0.000079088 10 1 -0.000027034 0.000159959 0.000034631 11 6 -0.000276164 -0.000162878 -0.000441619 12 6 -0.000105656 0.000323833 0.000971544 13 6 0.000098500 -0.000654674 -0.000864676 14 6 -0.000257645 0.000812975 0.000506260 15 6 0.000065974 -0.000039369 -0.000550170 16 1 0.000108607 -0.000522182 0.000118076 17 1 0.000360124 0.000345631 0.000165189 18 1 -0.000502529 0.000196208 0.000125515 19 1 -0.000454401 -0.000462893 -0.000256569 20 1 0.000600426 -0.000213479 -0.000194073 21 1 0.000413798 0.000371181 0.000142270 22 1 -0.000523495 0.000309793 0.000288001 23 1 -0.000468798 -0.000478854 -0.000175402 24 1 0.000575642 -0.000146728 -0.000364588 25 1 0.000471121 0.000122819 0.000446651 26 1 -0.000443192 0.000217958 0.000417219 27 1 0.000465810 0.000222597 -0.000012105 28 8 -0.001045820 0.001101632 0.004929623 29 6 -0.000271590 0.000503241 -0.004265327 30 6 0.000125222 0.000031002 -0.000247885 31 1 0.000362796 0.000265360 -0.000639168 32 1 0.000171873 0.000253409 0.000308532 33 1 -0.000306678 -0.000310581 0.000040060 34 6 0.000303978 -0.000486531 0.000856551 35 1 -0.000000680 0.000008607 -0.000714191 36 1 -0.000238732 -0.000212226 0.000270844 37 1 0.000286754 0.000177096 0.000145907 38 6 -0.000457100 -0.000990653 0.000305207 39 6 -0.000545632 -0.000439894 0.000358440 40 6 -0.000121284 0.000432398 0.001208793 41 6 0.001310532 -0.000180829 -0.000028182 42 6 0.000989621 -0.000695759 -0.001334047 43 1 0.000107800 0.000764981 -0.000162104 44 6 -0.000229853 0.000442878 0.000383897 45 1 -0.000176086 0.000246025 -0.000462247 46 1 0.000387555 -0.000320268 -0.000095627 47 1 -0.000321492 -0.000209241 0.000296966 48 1 0.000306028 -0.000373616 0.000066955 49 1 -0.000321951 0.000188618 -0.000772509 50 1 -0.000454927 0.000670111 -0.000063913 51 1 0.000475422 -0.000046416 0.000012579 52 1 0.000302676 -0.000761025 0.000108954 53 1 -0.000237121 0.000554199 -0.000090786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929623 RMS 0.000815205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940216 RMS 0.000468380 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.31D-03 DEPred=-2.13D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0965D+00 Trust test= 1.09D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00271 0.00279 0.00280 Eigenvalues --- 0.00309 0.00463 0.00575 0.00636 0.00661 Eigenvalues --- 0.01047 0.01079 0.01202 0.01583 0.01685 Eigenvalues --- 0.01959 0.02110 0.02171 0.02566 0.02662 Eigenvalues --- 0.02716 0.02738 0.02796 0.02840 0.02859 Eigenvalues --- 0.02871 0.03369 0.03394 0.03407 0.03610 Eigenvalues --- 0.03743 0.03968 0.04019 0.04602 0.04726 Eigenvalues --- 0.04743 0.04755 0.05053 0.05200 0.05356 Eigenvalues --- 0.05372 0.05411 0.05416 0.05419 0.05451 Eigenvalues --- 0.05562 0.05572 0.05603 0.05825 0.06556 Eigenvalues --- 0.07013 0.07131 0.07877 0.08221 0.08393 Eigenvalues --- 0.08407 0.08441 0.08624 0.09429 0.09688 Eigenvalues --- 0.11860 0.12259 0.12266 0.12292 0.12900 Eigenvalues --- 0.13296 0.15436 0.15913 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16096 0.16152 0.18314 Eigenvalues --- 0.19194 0.21376 0.21795 0.21901 0.21920 Eigenvalues --- 0.22004 0.22273 0.23338 0.23677 0.23970 Eigenvalues --- 0.24988 0.25002 0.25463 0.25953 0.27342 Eigenvalues --- 0.27801 0.28022 0.28194 0.28315 0.28728 Eigenvalues --- 0.28798 0.28810 0.29006 0.29926 0.30378 Eigenvalues --- 0.30847 0.31049 0.31377 0.31761 0.31939 Eigenvalues --- 0.31948 0.31962 0.31971 0.31985 0.32011 Eigenvalues --- 0.32027 0.32031 0.32038 0.32039 0.32053 Eigenvalues --- 0.32074 0.32111 0.32130 0.32135 0.32151 Eigenvalues --- 0.32158 0.32176 0.32198 0.32215 0.32225 Eigenvalues --- 0.32246 0.32286 0.32337 0.33259 0.33335 Eigenvalues --- 0.33702 0.34013 0.39871 0.45955 0.48509 Eigenvalues --- 0.50176 0.52684 0.53192 0.53763 0.54288 Eigenvalues --- 0.55763 0.56774 0.60239 RFO step: Lambda=-5.19533830D-04 EMin= 2.29853140D-03 Quartic linear search produced a step of 0.06578. Iteration 1 RMS(Cart)= 0.03205929 RMS(Int)= 0.00044585 Iteration 2 RMS(Cart)= 0.00060111 RMS(Int)= 0.00002495 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87779 0.00104 -0.00076 0.00315 0.00240 2.88018 R2 2.91808 0.00031 0.00023 0.00092 0.00108 2.91916 R3 2.87743 -0.00025 0.00047 0.00069 0.00116 2.87858 R4 2.08478 0.00060 -0.00043 0.00156 0.00113 2.08590 R5 2.65572 0.00112 0.00106 0.00436 0.00543 2.66116 R6 2.65316 0.00224 0.00122 0.00616 0.00738 2.66054 R7 2.64235 0.00079 0.00102 0.00320 0.00422 2.64657 R8 2.58870 -0.00135 -0.00032 -0.00235 -0.00264 2.58606 R9 2.63789 -0.00153 0.00103 -0.00134 -0.00030 2.63759 R10 2.05100 0.00042 -0.00091 0.00069 -0.00022 2.05078 R11 2.64232 0.00015 0.00102 0.00174 0.00277 2.64509 R12 2.86056 0.00033 -0.00051 0.00108 0.00057 2.86112 R13 2.64231 -0.00100 0.00057 -0.00030 0.00028 2.64259 R14 2.05888 0.00004 -0.00075 -0.00034 -0.00110 2.05779 R15 2.59523 0.00112 0.00005 0.00259 0.00264 2.59787 R16 1.83265 0.00002 0.00012 0.00001 0.00013 1.83278 R17 2.91290 0.00009 0.00014 0.00050 0.00064 2.91354 R18 2.07400 0.00056 -0.00055 0.00124 0.00069 2.07469 R19 2.07349 0.00061 -0.00053 0.00139 0.00085 2.07435 R20 2.90015 -0.00052 -0.00033 -0.00202 -0.00235 2.89781 R21 2.07464 0.00069 -0.00053 0.00165 0.00112 2.07576 R22 2.07407 0.00068 -0.00053 0.00162 0.00109 2.07516 R23 2.90023 -0.00015 -0.00016 -0.00064 -0.00080 2.89943 R24 2.07766 0.00057 -0.00044 0.00133 0.00089 2.07855 R25 2.07766 0.00066 -0.00046 0.00161 0.00116 2.07882 R26 2.89595 -0.00014 -0.00016 -0.00058 -0.00075 2.89520 R27 2.07510 0.00070 -0.00052 0.00168 0.00116 2.07626 R28 2.07519 0.00066 -0.00052 0.00157 0.00105 2.07624 R29 2.06971 0.00054 -0.00062 0.00112 0.00050 2.07021 R30 2.07164 0.00052 -0.00051 0.00110 0.00060 2.07223 R31 2.07162 0.00055 -0.00051 0.00118 0.00067 2.07229 R32 2.73648 0.00294 0.00137 0.00875 0.01009 2.74657 R33 2.89056 0.00044 -0.00041 0.00113 0.00072 2.89129 R34 2.90296 -0.00059 -0.00034 -0.00237 -0.00271 2.90025 R35 2.91382 -0.00030 -0.00022 -0.00166 -0.00188 2.91194 R36 2.06545 0.00075 -0.00053 0.00178 0.00125 2.06670 R37 2.06757 0.00041 -0.00064 0.00067 0.00003 2.06760 R38 2.06873 0.00026 -0.00063 0.00021 -0.00042 2.06831 R39 2.06825 0.00067 -0.00057 0.00156 0.00099 2.06923 R40 2.06605 0.00026 -0.00057 0.00020 -0.00037 2.06567 R41 2.06832 0.00036 -0.00058 0.00053 -0.00005 2.06827 R42 2.90077 -0.00038 -0.00004 -0.00185 -0.00191 2.89886 R43 2.07682 0.00082 -0.00057 0.00206 0.00149 2.07831 R44 2.91538 -0.00070 -0.00001 -0.00368 -0.00369 2.91168 R45 2.07336 0.00078 -0.00054 0.00196 0.00142 2.07478 R46 2.06961 0.00044 -0.00056 0.00078 0.00022 2.06983 R47 2.86617 -0.00092 0.00006 -0.00336 -0.00326 2.86291 R48 2.08128 0.00046 -0.00047 0.00105 0.00058 2.08186 R49 2.07621 0.00085 -0.00051 0.00223 0.00172 2.07793 R50 2.53262 -0.00038 -0.00016 -0.00045 -0.00058 2.53203 R51 2.84925 0.00005 -0.00006 0.00011 0.00005 2.84929 R52 2.04967 -0.00039 -0.00050 -0.00169 -0.00219 2.04748 R53 2.07588 0.00055 -0.00042 0.00129 0.00087 2.07674 R54 2.07659 0.00047 -0.00043 0.00105 0.00062 2.07721 R55 2.06735 0.00047 -0.00057 0.00088 0.00032 2.06767 A1 1.93413 0.00000 -0.00076 -0.00344 -0.00425 1.92988 A2 2.01819 0.00091 -0.00080 0.00428 0.00352 2.02171 A3 1.86591 -0.00013 0.00084 0.00275 0.00357 1.86948 A4 1.89097 -0.00092 0.00111 -0.00659 -0.00552 1.88545 A5 1.88323 0.00009 -0.00122 0.00089 -0.00032 1.88291 A6 1.86593 0.00004 0.00081 0.00241 0.00322 1.86915 A7 2.10099 -0.00047 0.00030 -0.00205 -0.00183 2.09915 A8 2.14475 0.00243 0.00132 0.00996 0.01132 2.15606 A9 2.03556 -0.00197 -0.00167 -0.00858 -0.01027 2.02529 A10 2.12771 0.00069 0.00125 0.00406 0.00528 2.13298 A11 2.13608 0.00078 -0.00018 0.00446 0.00420 2.14028 A12 2.01938 -0.00147 -0.00102 -0.00847 -0.00947 2.00992 A13 2.10195 0.00031 -0.00092 0.00038 -0.00057 2.10138 A14 2.06688 -0.00039 -0.00023 -0.00223 -0.00246 2.06443 A15 2.11426 0.00008 0.00114 0.00176 0.00290 2.11716 A16 2.06910 -0.00021 0.00072 -0.00167 -0.00096 2.06814 A17 2.10441 0.00048 -0.00009 0.00250 0.00240 2.10680 A18 2.10966 -0.00028 -0.00062 -0.00083 -0.00145 2.10821 A19 2.10369 0.00050 -0.00097 0.00087 -0.00012 2.10357 A20 2.09484 -0.00027 0.00054 -0.00055 -0.00001 2.09483 A21 2.08465 -0.00023 0.00043 -0.00033 0.00009 2.08473 A22 2.12558 0.00066 0.00148 0.00399 0.00542 2.13099 A23 2.04852 0.00125 -0.00148 0.00346 0.00198 2.05050 A24 2.10908 -0.00191 0.00002 -0.00749 -0.00748 2.10160 A25 1.88800 0.00035 0.00022 0.00230 0.00252 1.89053 A26 1.97663 -0.00033 0.00057 -0.00087 -0.00030 1.97633 A27 1.91013 0.00026 0.00014 0.00249 0.00263 1.91276 A28 1.91028 0.00028 -0.00040 0.00202 0.00162 1.91190 A29 1.90220 -0.00005 -0.00026 -0.00150 -0.00177 1.90043 A30 1.90312 -0.00010 -0.00022 -0.00198 -0.00220 1.90092 A31 1.85770 -0.00005 0.00015 -0.00015 -0.00001 1.85769 A32 1.97515 -0.00021 0.00012 -0.00063 -0.00052 1.97464 A33 1.90245 0.00009 0.00000 0.00002 0.00002 1.90247 A34 1.90421 0.00000 -0.00004 -0.00026 -0.00030 1.90391 A35 1.91424 0.00002 0.00040 -0.00012 0.00028 1.91452 A36 1.91257 0.00015 0.00041 0.00144 0.00185 1.91441 A37 1.85107 -0.00003 -0.00096 -0.00044 -0.00140 1.84967 A38 1.97978 -0.00008 0.00025 0.00018 0.00043 1.98021 A39 1.90915 -0.00003 0.00023 -0.00042 -0.00019 1.90896 A40 1.90809 0.00006 0.00014 0.00050 0.00064 1.90873 A41 1.90631 0.00008 0.00017 0.00055 0.00072 1.90704 A42 1.90590 0.00001 0.00013 0.00013 0.00026 1.90616 A43 1.85012 -0.00004 -0.00102 -0.00102 -0.00204 1.84808 A44 1.97530 0.00004 0.00035 0.00069 0.00104 1.97634 A45 1.90583 -0.00001 -0.00005 -0.00008 -0.00014 1.90569 A46 1.90592 0.00000 0.00001 0.00000 0.00001 1.90592 A47 1.91105 -0.00001 0.00023 0.00004 0.00027 1.91132 A48 1.91080 -0.00003 0.00033 -0.00010 0.00024 1.91104 A49 1.85079 0.00000 -0.00095 -0.00065 -0.00160 1.84919 A50 1.94559 -0.00007 -0.00005 -0.00020 -0.00025 1.94534 A51 1.94022 -0.00001 0.00004 -0.00007 -0.00003 1.94019 A52 1.94142 -0.00010 0.00003 -0.00074 -0.00071 1.94071 A53 1.87881 0.00006 0.00014 0.00054 0.00068 1.87949 A54 1.87872 0.00009 0.00010 0.00057 0.00067 1.87939 A55 1.87590 0.00005 -0.00026 -0.00004 -0.00030 1.87560 A56 2.06598 -0.00038 0.00068 0.00117 0.00173 2.06771 A57 1.80425 0.00036 -0.00137 0.00250 0.00117 1.80542 A58 1.91053 -0.00039 -0.00042 -0.00517 -0.00558 1.90495 A59 1.86427 -0.00004 -0.00043 0.00030 -0.00018 1.86409 A60 1.92618 -0.00006 0.00145 0.00063 0.00206 1.92824 A61 1.95658 -0.00008 0.00033 0.00026 0.00059 1.95717 A62 1.99103 0.00022 0.00020 0.00134 0.00153 1.99256 A63 1.93945 0.00042 -0.00042 0.00276 0.00234 1.94179 A64 1.91363 -0.00015 -0.00070 -0.00150 -0.00221 1.91142 A65 1.93631 -0.00054 -0.00039 -0.00401 -0.00440 1.93191 A66 1.88949 -0.00008 0.00081 0.00049 0.00129 1.89079 A67 1.89736 0.00008 0.00033 0.00088 0.00121 1.89857 A68 1.88619 0.00028 0.00045 0.00147 0.00191 1.88810 A69 1.93165 -0.00025 -0.00053 -0.00181 -0.00235 1.92930 A70 1.95444 -0.00039 -0.00070 -0.00318 -0.00389 1.95055 A71 1.91629 0.00013 -0.00042 0.00067 0.00026 1.91655 A72 1.88769 0.00030 0.00047 0.00176 0.00222 1.88991 A73 1.88887 0.00011 0.00052 0.00151 0.00202 1.89089 A74 1.88302 0.00013 0.00076 0.00128 0.00204 1.88506 A75 1.94924 0.00019 0.00028 0.00123 0.00144 1.95068 A76 1.89193 0.00019 0.00089 -0.00082 0.00003 1.89196 A77 1.86173 0.00013 -0.00098 0.00401 0.00303 1.86476 A78 2.04989 -0.00082 -0.00016 -0.00823 -0.00833 2.04156 A79 1.82511 0.00026 -0.00038 0.00247 0.00209 1.82720 A80 1.87471 0.00013 0.00018 0.00276 0.00294 1.87765 A81 1.92111 0.00008 0.00022 -0.00202 -0.00184 1.91926 A82 1.91116 -0.00007 0.00008 0.00038 0.00046 1.91162 A83 1.94734 -0.00013 -0.00031 -0.00185 -0.00214 1.94520 A84 1.91588 0.00012 -0.00018 0.00064 0.00045 1.91633 A85 1.90553 -0.00010 0.00012 0.00100 0.00116 1.90668 A86 1.86188 0.00010 0.00007 0.00200 0.00207 1.86395 A87 1.99288 -0.00020 0.00007 -0.00493 -0.00491 1.98797 A88 1.91316 -0.00003 0.00053 0.00132 0.00188 1.91505 A89 1.91585 0.00016 -0.00019 0.00141 0.00120 1.91705 A90 1.88809 0.00006 0.00102 0.00218 0.00320 1.89129 A91 1.91449 0.00000 -0.00007 -0.00017 -0.00022 1.91428 A92 1.83231 0.00001 -0.00145 0.00067 -0.00078 1.83153 A93 2.13832 0.00010 0.00013 0.00031 0.00038 2.13871 A94 2.01631 0.00023 -0.00004 0.00116 0.00111 2.01742 A95 2.12819 -0.00032 -0.00007 -0.00112 -0.00121 2.12697 A96 2.14384 0.00055 0.00030 0.00460 0.00482 2.14865 A97 2.05544 -0.00065 -0.00103 -0.00530 -0.00630 2.04915 A98 2.08374 0.00010 0.00076 0.00055 0.00133 2.08507 A99 1.94311 -0.00006 0.00046 0.00010 0.00056 1.94368 A100 1.94317 -0.00026 0.00038 -0.00163 -0.00125 1.94192 A101 1.94821 0.00013 -0.00047 0.00069 0.00022 1.94843 A102 1.85670 0.00010 -0.00101 -0.00051 -0.00153 1.85517 A103 1.88400 0.00004 0.00032 0.00099 0.00132 1.88531 A104 1.88481 0.00005 0.00030 0.00038 0.00068 1.88549 D1 0.20261 0.00003 0.00394 0.00600 0.00992 0.21253 D2 -3.00722 -0.00022 0.00284 -0.00635 -0.00357 -3.01080 D3 2.36287 -0.00052 0.00417 -0.00246 0.00166 2.36453 D4 -0.84697 -0.00076 0.00308 -0.01481 -0.01184 -0.85880 D5 -1.84537 -0.00001 0.00532 0.00518 0.01052 -1.83485 D6 1.22798 -0.00025 0.00422 -0.00717 -0.00298 1.22500 D7 -0.73966 -0.00039 -0.00349 -0.01346 -0.01693 -0.75659 D8 -3.02473 0.00040 -0.00421 -0.00279 -0.00700 -3.03174 D9 1.24447 0.00009 -0.00436 -0.00765 -0.01199 1.23248 D10 -2.97118 -0.00087 -0.00274 -0.01164 -0.01439 -2.98557 D11 1.02694 -0.00008 -0.00346 -0.00097 -0.00447 1.02247 D12 -0.98704 -0.00040 -0.00361 -0.00583 -0.00946 -0.99650 D13 1.29768 -0.00049 -0.00364 -0.01153 -0.01517 1.28251 D14 -0.98739 0.00030 -0.00436 -0.00086 -0.00524 -0.99263 D15 -3.00137 -0.00001 -0.00451 -0.00572 -0.01023 -3.01161 D16 -2.68707 0.00022 0.00474 0.01891 0.02372 -2.66335 D17 0.47412 0.00041 0.00348 0.02773 0.03125 0.50537 D18 -0.50441 0.00013 0.00404 0.01210 0.01615 -0.48826 D19 2.65679 0.00033 0.00278 0.02091 0.02368 2.68046 D20 1.52118 -0.00020 0.00358 0.01109 0.01467 1.53585 D21 -1.60081 -0.00001 0.00232 0.01990 0.02220 -1.57862 D22 -3.13109 0.00008 0.00143 0.00272 0.00421 -3.12688 D23 0.00381 0.00009 -0.00207 0.01074 0.00867 0.01248 D24 0.07461 0.00015 0.00238 0.01363 0.01593 0.09053 D25 -3.07368 0.00016 -0.00113 0.02165 0.02039 -3.05329 D26 3.13333 -0.00001 -0.00102 -0.00284 -0.00381 3.12952 D27 -0.01262 -0.00039 0.00009 -0.01435 -0.01425 -0.02687 D28 -0.07412 -0.00020 -0.00203 -0.01456 -0.01652 -0.09063 D29 3.06312 -0.00058 -0.00092 -0.02606 -0.02696 3.03616 D30 -0.02584 -0.00011 -0.00166 -0.00629 -0.00799 -0.03382 D31 3.12996 0.00002 -0.00150 0.00115 -0.00040 3.12955 D32 3.12203 -0.00013 0.00164 -0.01385 -0.01218 3.10985 D33 -0.00536 0.00000 0.00180 -0.00641 -0.00460 -0.00996 D34 0.37247 -0.00057 -0.00107 -0.02353 -0.02464 0.34783 D35 -2.77543 -0.00055 -0.00443 -0.01593 -0.02042 -2.79585 D36 -0.02640 -0.00002 0.00039 -0.00126 -0.00088 -0.02728 D37 3.11009 -0.00005 -0.00143 -0.00197 -0.00341 3.10668 D38 3.10060 -0.00015 0.00021 -0.00893 -0.00874 3.09186 D39 -0.04610 -0.00018 -0.00161 -0.00964 -0.01127 -0.05737 D40 0.02681 -0.00003 -0.00003 0.00034 0.00030 0.02711 D41 -3.11290 0.00025 -0.00026 0.00963 0.00939 -3.10351 D42 -3.10966 -0.00001 0.00180 0.00104 0.00282 -3.10684 D43 0.03381 0.00027 0.00157 0.01033 0.01191 0.04572 D44 -1.39685 -0.00018 -0.00072 -0.02990 -0.03063 -1.42748 D45 0.72927 -0.00028 -0.00057 -0.03062 -0.03120 0.69808 D46 2.75892 -0.00003 -0.00054 -0.02823 -0.02878 2.73014 D47 1.73951 -0.00021 -0.00260 -0.03063 -0.03321 1.70630 D48 -2.41754 -0.00031 -0.00245 -0.03134 -0.03378 -2.45133 D49 -0.38790 -0.00006 -0.00241 -0.02896 -0.03136 -0.41926 D50 0.02505 0.00020 0.00094 0.00818 0.00918 0.03422 D51 -3.11204 0.00059 -0.00018 0.02004 0.01989 -3.09215 D52 -3.11842 -0.00008 0.00117 -0.00106 0.00014 -3.11828 D53 0.02768 0.00031 0.00004 0.01081 0.01085 0.03854 D54 -3.04554 -0.00040 -0.00323 -0.02285 -0.02609 -3.07163 D55 0.09174 -0.00077 -0.00211 -0.03421 -0.03631 0.05542 D56 -3.13029 0.00000 -0.00103 -0.00956 -0.01059 -3.14088 D57 -0.99529 -0.00005 -0.00043 -0.01013 -0.01056 -1.00586 D58 1.01875 -0.00004 -0.00160 -0.01079 -0.01239 1.00637 D59 1.02233 -0.00007 -0.00140 -0.01108 -0.01248 1.00985 D60 -3.12585 -0.00012 -0.00080 -0.01166 -0.01246 -3.13831 D61 -1.11180 -0.00012 -0.00197 -0.01231 -0.01428 -1.12608 D62 -0.99888 0.00007 -0.00131 -0.00899 -0.01030 -1.00918 D63 1.13612 0.00001 -0.00071 -0.00956 -0.01028 1.12584 D64 -3.13302 0.00002 -0.00188 -0.01022 -0.01210 3.13807 D65 -3.12902 -0.00005 -0.00106 -0.01461 -0.01567 3.13849 D66 -0.99616 -0.00002 -0.00050 -0.01408 -0.01458 -1.01074 D67 1.02260 -0.00005 -0.00151 -0.01526 -0.01677 1.00584 D68 1.02575 -0.00003 -0.00143 -0.01411 -0.01555 1.01021 D69 -3.12457 0.00000 -0.00087 -0.01358 -0.01445 -3.13902 D70 -1.10581 -0.00003 -0.00188 -0.01476 -0.01664 -1.12245 D71 -0.99955 -0.00008 -0.00074 -0.01434 -0.01507 -1.01462 D72 1.13331 -0.00006 -0.00018 -0.01380 -0.01398 1.11933 D73 -3.13111 -0.00008 -0.00118 -0.01499 -0.01617 3.13590 D74 3.13775 -0.00001 0.00059 0.00413 0.00472 -3.14072 D75 -1.01198 -0.00001 0.00108 0.00460 0.00568 -1.00630 D76 1.00453 0.00000 -0.00008 0.00379 0.00370 1.00824 D77 1.00331 0.00002 -0.00001 0.00414 0.00414 1.00744 D78 3.13677 0.00003 0.00048 0.00461 0.00510 -3.14132 D79 -1.12991 0.00003 -0.00068 0.00380 0.00312 -1.12679 D80 -1.01266 0.00002 0.00104 0.00499 0.00603 -1.00663 D81 1.12080 0.00002 0.00153 0.00546 0.00699 1.12779 D82 3.13731 0.00003 0.00037 0.00464 0.00501 -3.14086 D83 -3.13968 -0.00001 -0.00011 -0.00093 -0.00105 -3.14072 D84 -1.04336 0.00001 0.00005 -0.00043 -0.00037 -1.04373 D85 1.04649 -0.00001 -0.00023 -0.00102 -0.00125 1.04524 D86 1.01296 -0.00002 -0.00045 -0.00133 -0.00178 1.01118 D87 3.10928 0.00000 -0.00028 -0.00083 -0.00111 3.10817 D88 -1.08406 -0.00002 -0.00056 -0.00142 -0.00198 -1.08604 D89 -1.00919 0.00000 0.00037 -0.00052 -0.00015 -1.00934 D90 1.08713 0.00002 0.00054 -0.00002 0.00052 1.08765 D91 -3.10621 0.00000 0.00025 -0.00061 -0.00035 -3.10657 D92 -2.95570 0.00041 0.00255 0.01540 0.01796 -2.93775 D93 1.27488 0.00047 0.00178 0.01572 0.01750 1.29239 D94 -0.88890 0.00047 0.00207 0.01701 0.01910 -0.86980 D95 -3.03767 0.00014 -0.00051 0.00954 0.00903 -3.02864 D96 -0.94957 0.00021 -0.00023 0.01092 0.01068 -0.93889 D97 1.13246 0.00012 -0.00037 0.00928 0.00890 1.14137 D98 -0.99606 -0.00015 -0.00105 0.00517 0.00412 -0.99194 D99 1.09204 -0.00008 -0.00077 0.00655 0.00577 1.09782 D100 -3.10911 -0.00017 -0.00091 0.00491 0.00400 -3.10511 D101 1.24402 0.00002 0.00062 0.00769 0.00832 1.25234 D102 -2.95107 0.00009 0.00090 0.00906 0.00997 -2.94109 D103 -0.86904 0.00000 0.00075 0.00743 0.00820 -0.86084 D104 3.11666 0.00022 0.00010 0.02461 0.02473 3.14139 D105 -1.05880 0.00016 -0.00016 0.02343 0.02330 -1.03550 D106 1.03253 0.00016 0.00006 0.02344 0.02352 1.05605 D107 1.14208 0.00005 0.00116 0.02415 0.02531 1.16739 D108 -3.03338 -0.00001 0.00091 0.02297 0.02388 -3.00949 D109 -0.94205 -0.00002 0.00113 0.02298 0.02411 -0.91794 D110 -1.07906 0.00004 -0.00063 0.02218 0.02152 -1.05753 D111 1.02867 -0.00002 -0.00088 0.02100 0.02010 1.04877 D112 3.12000 -0.00002 -0.00066 0.02101 0.02032 3.14032 D113 1.07289 0.00001 0.00043 0.00324 0.00364 1.07653 D114 -3.00929 -0.00026 0.00182 -0.00395 -0.00219 -3.01148 D115 -0.93389 -0.00038 0.00166 -0.00343 -0.00178 -0.93568 D116 3.03735 0.00037 -0.00128 0.00651 0.00523 3.04258 D117 -1.04482 0.00010 0.00011 -0.00069 -0.00061 -1.04543 D118 1.03057 -0.00002 -0.00005 -0.00017 -0.00020 1.03037 D119 -1.04047 0.00039 0.00114 0.00871 0.00985 -1.03063 D120 1.16053 0.00012 0.00253 0.00152 0.00401 1.16455 D121 -3.04726 0.00000 0.00237 0.00204 0.00442 -3.04284 D122 -1.11468 -0.00044 0.00109 -0.01547 -0.01434 -1.12902 D123 0.99301 -0.00029 0.00105 -0.01571 -0.01466 0.97835 D124 3.05018 -0.00029 0.00099 -0.01412 -0.01312 3.03706 D125 2.93966 -0.00021 0.00002 -0.00967 -0.00958 2.93007 D126 -1.23584 -0.00005 -0.00001 -0.00991 -0.00990 -1.24574 D127 0.82133 -0.00005 -0.00007 -0.00832 -0.00836 0.81297 D128 0.89083 -0.00013 0.00049 -0.00979 -0.00927 0.88156 D129 2.99852 0.00003 0.00045 -0.01003 -0.00959 2.98893 D130 -1.22750 0.00003 0.00039 -0.00844 -0.00805 -1.23555 D131 0.62920 0.00004 0.00119 0.01313 0.01430 0.64350 D132 -1.49212 0.00012 -0.00056 0.01274 0.01216 -1.47996 D133 2.78708 0.00003 0.00100 0.01040 0.01137 2.79845 D134 -1.47565 0.00000 0.00107 0.01354 0.01462 -1.46103 D135 2.68622 0.00008 -0.00067 0.01314 0.01248 2.69870 D136 0.68223 -0.00001 0.00088 0.01081 0.01169 0.69392 D137 2.77231 -0.00013 0.00102 0.01018 0.01120 2.78351 D138 0.65099 -0.00005 -0.00073 0.00978 0.00906 0.66005 D139 -1.35300 -0.00014 0.00083 0.00745 0.00827 -1.34473 D140 -0.08934 0.00012 -0.00088 -0.00219 -0.00311 -0.09244 D141 3.08066 -0.00001 -0.00168 -0.01605 -0.01776 3.06290 D142 2.04576 -0.00001 0.00058 -0.00220 -0.00163 2.04412 D143 -1.06743 -0.00014 -0.00022 -0.01605 -0.01629 -1.08372 D144 -2.24795 0.00004 -0.00062 -0.00032 -0.00095 -2.24890 D145 0.92205 -0.00008 -0.00142 -0.01417 -0.01561 0.90644 D146 0.03103 -0.00004 -0.00194 -0.01024 -0.01220 0.01883 D147 -3.13047 -0.00024 -0.00070 -0.01926 -0.01995 3.13276 D148 -3.14077 0.00011 -0.00108 0.00453 0.00341 -3.13736 D149 -0.01908 -0.00010 0.00016 -0.00449 -0.00435 -0.02343 D150 -1.04681 0.00007 -0.00013 -0.00214 -0.00228 -1.04909 D151 1.02188 -0.00002 -0.00085 -0.00379 -0.00465 1.01723 D152 3.12967 -0.00004 -0.00054 -0.00395 -0.00450 3.12517 D153 2.12300 -0.00007 -0.00093 -0.01593 -0.01685 2.10615 D154 -2.09149 -0.00015 -0.00166 -0.01758 -0.01923 -2.11071 D155 0.01630 -0.00017 -0.00134 -0.01774 -0.01908 -0.00278 Item Value Threshold Converged? Maximum Force 0.002940 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.145986 0.001800 NO RMS Displacement 0.031965 0.001200 NO Predicted change in Energy=-2.740737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276671 -0.410428 0.456627 2 6 0 -0.769200 -0.279824 0.639501 3 6 0 -0.107625 0.903230 0.257673 4 6 0 1.277594 1.060380 0.391429 5 6 0 2.052527 0.045103 0.954293 6 6 0 1.409250 -1.111980 1.408793 7 6 0 0.025309 -1.256451 1.269680 8 8 0 -0.612055 -2.367601 1.768688 9 1 0 0.044411 -2.916051 2.225734 10 1 0 1.985097 -1.904459 1.884350 11 6 0 3.555932 0.188868 1.061181 12 6 0 4.294795 -0.159927 -0.246297 13 6 0 5.817295 -0.014527 -0.135265 14 6 0 6.560357 -0.364077 -1.431330 15 6 0 8.080989 -0.218267 -1.314387 16 1 0 8.581607 -0.473718 -2.254741 17 1 0 8.361444 0.809941 -1.056278 18 1 0 8.483372 -0.874966 -0.533760 19 1 0 6.311850 -1.393625 -1.723628 20 1 0 6.191863 0.277657 -2.243446 21 1 0 6.064982 1.016125 0.158390 22 1 0 6.186613 -0.656427 0.678188 23 1 0 4.041384 -1.188481 -0.536888 24 1 0 3.919606 0.483342 -1.053340 25 1 0 3.807867 1.218231 1.348015 26 1 0 3.930457 -0.458078 1.865004 27 1 0 1.722836 1.995110 0.066222 28 8 0 -0.766808 1.979315 -0.271730 29 6 0 -2.198821 2.092182 -0.050272 30 6 0 -2.620525 3.206218 -1.010478 31 1 0 -3.670166 3.477510 -0.866518 32 1 0 -2.007700 4.094716 -0.831211 33 1 0 -2.476178 2.895893 -2.050094 34 6 0 -2.451677 2.512451 1.403994 35 1 0 -3.525740 2.604670 1.596059 36 1 0 -2.037395 1.790311 2.112349 37 1 0 -1.982842 3.482490 1.596634 38 6 0 -2.816935 0.732870 -0.430639 39 6 0 -4.348362 0.646595 -0.452389 40 6 0 -4.791968 -0.661819 -1.134535 41 6 0 -3.896305 -1.845787 -0.832550 42 6 0 -2.762570 -1.730556 -0.127793 43 1 0 -2.163560 -2.612341 0.066053 44 6 0 -4.353663 -3.168297 -1.393970 45 1 0 -5.341812 -3.448830 -1.003345 46 1 0 -4.455755 -3.123257 -2.487504 47 1 0 -3.653089 -3.973214 -1.152099 48 1 0 -4.823063 -0.519783 -2.226570 49 1 0 -5.827344 -0.898636 -0.849893 50 1 0 -4.732387 0.678713 0.575685 51 1 0 -4.790028 1.497579 -0.981970 52 1 0 -2.458778 0.539742 -1.452388 53 1 0 -2.735003 -0.309627 1.455714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4422605 0.1106724 0.1000228 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1953.6579237523 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.33D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006881 -0.000088 -0.001587 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.758999019 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152304 -0.000286580 0.000236635 2 6 -0.000130403 0.000244894 0.001377137 3 6 0.000196083 -0.000593400 -0.001068067 4 6 -0.002883080 -0.000190604 0.000141679 5 6 0.001307748 0.000129196 -0.000730998 6 6 0.001483554 -0.000309993 -0.001658741 7 6 0.000437619 -0.000081817 0.000993352 8 8 0.000074430 0.000262055 -0.000785469 9 1 0.000223003 -0.000569261 -0.000046885 10 1 -0.000328736 0.000103226 0.000131695 11 6 -0.000160499 -0.000152271 -0.000195248 12 6 -0.000094533 0.000042618 -0.000049054 13 6 -0.000048341 -0.000204828 -0.000088259 14 6 -0.000017286 0.000293150 0.000039122 15 6 0.000010484 0.000100575 -0.000302312 16 1 0.000052200 -0.000320071 0.000106590 17 1 0.000245950 0.000141080 0.000128255 18 1 -0.000299924 0.000094129 0.000103041 19 1 -0.000320985 -0.000210378 -0.000049621 20 1 0.000344844 -0.000072630 -0.000060982 21 1 0.000295122 0.000153673 0.000044782 22 1 -0.000316076 0.000063465 0.000096681 23 1 -0.000314631 -0.000218298 -0.000047298 24 1 0.000340065 -0.000009088 -0.000097250 25 1 0.000306296 0.000117253 0.000042214 26 1 -0.000216782 0.000260567 0.000186279 27 1 0.000395247 0.000069446 0.000114008 28 8 -0.000024774 0.000864229 0.001434040 29 6 -0.000474986 -0.000359939 -0.001517092 30 6 -0.000436990 -0.000033215 0.000239516 31 1 0.000157142 0.000166118 -0.000153404 32 1 0.000307237 0.000144556 0.000143309 33 1 0.000176923 -0.000381437 -0.000070324 34 6 0.000323160 -0.000516810 0.000208728 35 1 -0.000006547 0.000264039 -0.000277512 36 1 -0.000283515 0.000144527 0.000190477 37 1 0.000128507 0.000302055 0.000095014 38 6 -0.000065202 0.000177220 0.000758961 39 6 -0.000076748 -0.000553160 -0.000141136 40 6 0.000130894 0.000168245 0.000290941 41 6 -0.000093789 0.000108557 -0.000426162 42 6 0.000773959 0.000825981 0.000123652 43 1 -0.000844597 -0.000005868 0.000540395 44 6 -0.000052487 0.000075541 0.000169673 45 1 -0.000115146 0.000273963 -0.000139428 46 1 0.000201639 -0.000228913 0.000059973 47 1 -0.000232327 -0.000195156 0.000116910 48 1 0.000295371 -0.000213159 0.000164188 49 1 -0.000277501 0.000040016 -0.000234995 50 1 -0.000174958 0.000175892 -0.000016249 51 1 0.000252347 0.000106481 -0.000190493 52 1 0.000015532 -0.000234806 -0.000045961 53 1 -0.000336819 0.000028938 0.000115694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883080 RMS 0.000469875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989390 RMS 0.000319506 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.63D-04 DEPred=-2.74D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.4270D+00 5.4600D-01 Trust test= 9.61D-01 RLast= 1.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00221 0.00231 0.00268 0.00278 0.00280 Eigenvalues --- 0.00309 0.00387 0.00523 0.00630 0.00652 Eigenvalues --- 0.01002 0.01089 0.01196 0.01560 0.01717 Eigenvalues --- 0.01899 0.01976 0.02160 0.02585 0.02684 Eigenvalues --- 0.02726 0.02776 0.02839 0.02856 0.02869 Eigenvalues --- 0.02944 0.03362 0.03394 0.03399 0.03632 Eigenvalues --- 0.03772 0.03960 0.03974 0.04623 0.04734 Eigenvalues --- 0.04745 0.04755 0.05050 0.05179 0.05381 Eigenvalues --- 0.05390 0.05413 0.05424 0.05438 0.05458 Eigenvalues --- 0.05580 0.05588 0.05635 0.06002 0.06548 Eigenvalues --- 0.07008 0.07144 0.07858 0.08266 0.08393 Eigenvalues --- 0.08421 0.08450 0.08612 0.09421 0.09648 Eigenvalues --- 0.11830 0.12255 0.12275 0.12298 0.12902 Eigenvalues --- 0.13377 0.15619 0.15958 0.15992 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16055 0.16117 0.16348 0.18442 Eigenvalues --- 0.19157 0.21331 0.21882 0.21898 0.21952 Eigenvalues --- 0.22015 0.23271 0.23519 0.23683 0.24170 Eigenvalues --- 0.25000 0.25056 0.25781 0.27139 0.27621 Eigenvalues --- 0.27977 0.28156 0.28255 0.28454 0.28720 Eigenvalues --- 0.28799 0.28823 0.29007 0.30264 0.30804 Eigenvalues --- 0.30981 0.31376 0.31656 0.31853 0.31939 Eigenvalues --- 0.31947 0.31962 0.31970 0.31984 0.32010 Eigenvalues --- 0.32030 0.32036 0.32038 0.32041 0.32062 Eigenvalues --- 0.32103 0.32127 0.32133 0.32149 0.32154 Eigenvalues --- 0.32175 0.32197 0.32214 0.32224 0.32245 Eigenvalues --- 0.32264 0.32307 0.32536 0.33271 0.33379 Eigenvalues --- 0.33575 0.35054 0.39056 0.46303 0.49007 Eigenvalues --- 0.51255 0.52641 0.53236 0.53824 0.54543 Eigenvalues --- 0.56117 0.56751 0.63172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.31242104D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03303 -0.03303 Iteration 1 RMS(Cart)= 0.03983263 RMS(Int)= 0.00037601 Iteration 2 RMS(Cart)= 0.00071567 RMS(Int)= 0.00004414 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88018 -0.00135 0.00008 -0.00483 -0.00475 2.87543 R2 2.91916 -0.00035 0.00004 -0.00037 -0.00050 2.91865 R3 2.87858 -0.00082 0.00004 -0.00152 -0.00149 2.87710 R4 2.08590 0.00009 0.00004 0.00059 0.00063 2.08654 R5 2.66116 -0.00124 0.00018 0.00062 0.00084 2.66200 R6 2.66054 -0.00199 0.00024 0.00031 0.00053 2.66107 R7 2.64657 -0.00041 0.00014 0.00196 0.00208 2.64866 R8 2.58606 -0.00024 -0.00009 -0.00145 -0.00146 2.58460 R9 2.63759 -0.00176 -0.00001 -0.00259 -0.00258 2.63501 R10 2.05078 0.00041 -0.00001 0.00073 0.00072 2.05150 R11 2.64509 -0.00060 0.00009 0.00088 0.00100 2.64609 R12 2.86112 -0.00015 0.00002 -0.00040 -0.00038 2.86074 R13 2.64259 -0.00174 0.00001 -0.00270 -0.00268 2.63991 R14 2.05779 0.00035 -0.00004 0.00022 0.00018 2.05797 R15 2.59787 0.00014 0.00009 0.00160 0.00169 2.59956 R16 1.83278 -0.00024 0.00000 -0.00038 -0.00037 1.83240 R17 2.91354 0.00006 0.00002 0.00059 0.00062 2.91415 R18 2.07469 0.00031 0.00002 0.00099 0.00101 2.07570 R19 2.07435 0.00035 0.00003 0.00120 0.00123 2.07558 R20 2.89781 0.00001 -0.00008 -0.00119 -0.00127 2.89653 R21 2.07576 0.00037 0.00004 0.00142 0.00146 2.07722 R22 2.07516 0.00033 0.00004 0.00126 0.00130 2.07646 R23 2.89943 -0.00003 -0.00003 -0.00056 -0.00059 2.89884 R24 2.07855 0.00032 0.00003 0.00118 0.00121 2.07976 R25 2.07882 0.00033 0.00004 0.00133 0.00137 2.08019 R26 2.89520 0.00003 -0.00002 -0.00030 -0.00033 2.89488 R27 2.07626 0.00038 0.00004 0.00145 0.00149 2.07775 R28 2.07624 0.00034 0.00003 0.00129 0.00133 2.07757 R29 2.07021 0.00034 0.00002 0.00098 0.00099 2.07120 R30 2.07223 0.00031 0.00002 0.00095 0.00097 2.07321 R31 2.07229 0.00033 0.00002 0.00107 0.00109 2.07338 R32 2.74657 0.00092 0.00033 0.00832 0.00865 2.75522 R33 2.89129 0.00018 0.00002 0.00073 0.00075 2.89204 R34 2.90025 0.00015 -0.00009 -0.00090 -0.00099 2.89926 R35 2.91194 0.00004 -0.00006 -0.00005 -0.00014 2.91180 R36 2.06670 0.00023 0.00004 0.00099 0.00103 2.06773 R37 2.06760 0.00035 0.00000 0.00076 0.00076 2.06837 R38 2.06831 0.00041 -0.00001 0.00076 0.00074 2.06905 R39 2.06923 0.00035 0.00003 0.00124 0.00128 2.07051 R40 2.06567 0.00036 -0.00001 0.00063 0.00061 2.06629 R41 2.06827 0.00029 0.00000 0.00055 0.00055 2.06882 R42 2.89886 0.00030 -0.00006 0.00064 0.00057 2.89943 R43 2.07831 0.00022 0.00005 0.00107 0.00112 2.07943 R44 2.91168 0.00008 -0.00012 -0.00189 -0.00201 2.90967 R45 2.07478 0.00023 0.00005 0.00108 0.00113 2.07591 R46 2.06983 0.00030 0.00001 0.00073 0.00074 2.07057 R47 2.86291 0.00020 -0.00011 -0.00178 -0.00184 2.86107 R48 2.08186 0.00032 0.00002 0.00103 0.00105 2.08291 R49 2.07793 0.00030 0.00006 0.00149 0.00155 2.07948 R50 2.53203 0.00005 -0.00002 -0.00053 -0.00050 2.53153 R51 2.84929 0.00008 0.00000 0.00026 0.00026 2.84955 R52 2.04748 0.00097 -0.00007 0.00166 0.00158 2.04907 R53 2.07674 0.00026 0.00003 0.00097 0.00100 2.07774 R54 2.07721 0.00028 0.00002 0.00092 0.00094 2.07815 R55 2.06767 0.00029 0.00001 0.00075 0.00076 2.06843 A1 1.92988 -0.00003 -0.00014 -0.00570 -0.00599 1.92389 A2 2.02171 -0.00055 0.00012 -0.00456 -0.00430 2.01742 A3 1.86948 0.00017 0.00012 0.00284 0.00299 1.87247 A4 1.88545 0.00046 -0.00018 0.00555 0.00531 1.89076 A5 1.88291 0.00017 -0.00001 0.00280 0.00281 1.88571 A6 1.86915 -0.00018 0.00011 -0.00033 -0.00023 1.86892 A7 2.09915 0.00053 -0.00006 0.00048 0.00023 2.09938 A8 2.15606 -0.00141 0.00037 0.00108 0.00161 2.15767 A9 2.02529 0.00089 -0.00034 -0.00136 -0.00166 2.02363 A10 2.13298 -0.00093 0.00017 -0.00096 -0.00079 2.13220 A11 2.14028 0.00027 0.00014 0.00375 0.00377 2.14405 A12 2.00992 0.00066 -0.00031 -0.00279 -0.00299 2.00693 A13 2.10138 0.00032 -0.00002 0.00123 0.00118 2.10257 A14 2.06443 -0.00024 -0.00008 -0.00282 -0.00289 2.06154 A15 2.11716 -0.00008 0.00010 0.00154 0.00165 2.11881 A16 2.06814 -0.00017 -0.00003 -0.00056 -0.00058 2.06756 A17 2.10680 0.00030 0.00008 0.00214 0.00220 2.10900 A18 2.10821 -0.00013 -0.00005 -0.00163 -0.00170 2.10651 A19 2.10357 0.00014 0.00000 -0.00016 -0.00015 2.10342 A20 2.09483 -0.00001 0.00000 0.00040 0.00039 2.09522 A21 2.08473 -0.00012 0.00000 -0.00029 -0.00029 2.08444 A22 2.13099 -0.00024 0.00018 0.00175 0.00189 2.13288 A23 2.05050 -0.00089 0.00007 -0.00338 -0.00330 2.04720 A24 2.10160 0.00113 -0.00025 0.00167 0.00144 2.10304 A25 1.89053 -0.00023 0.00008 -0.00021 -0.00013 1.89040 A26 1.97633 -0.00033 -0.00001 -0.00139 -0.00140 1.97494 A27 1.91276 0.00005 0.00009 0.00123 0.00131 1.91407 A28 1.91190 0.00015 0.00005 0.00135 0.00140 1.91330 A29 1.90043 0.00015 -0.00006 -0.00021 -0.00027 1.90017 A30 1.90092 0.00006 -0.00007 -0.00098 -0.00105 1.89987 A31 1.85769 -0.00006 0.00000 0.00006 0.00006 1.85775 A32 1.97464 -0.00007 -0.00002 -0.00060 -0.00061 1.97402 A33 1.90247 0.00006 0.00000 0.00032 0.00032 1.90278 A34 1.90391 -0.00003 -0.00001 -0.00058 -0.00059 1.90332 A35 1.91452 -0.00004 0.00001 -0.00020 -0.00020 1.91432 A36 1.91441 0.00005 0.00006 0.00129 0.00136 1.91577 A37 1.84967 0.00004 -0.00005 -0.00021 -0.00026 1.84941 A38 1.98021 0.00002 0.00001 0.00038 0.00040 1.98061 A39 1.90896 -0.00004 -0.00001 -0.00038 -0.00039 1.90857 A40 1.90873 0.00000 0.00002 0.00036 0.00038 1.90911 A41 1.90704 0.00000 0.00002 0.00034 0.00036 1.90740 A42 1.90616 -0.00002 0.00001 -0.00002 -0.00001 1.90615 A43 1.84808 0.00005 -0.00007 -0.00076 -0.00082 1.84726 A44 1.97634 0.00000 0.00003 0.00059 0.00063 1.97697 A45 1.90569 0.00001 0.00000 -0.00008 -0.00009 1.90561 A46 1.90592 0.00001 0.00000 0.00018 0.00018 1.90611 A47 1.91132 -0.00004 0.00001 -0.00038 -0.00037 1.91095 A48 1.91104 -0.00002 0.00001 0.00008 0.00009 1.91113 A49 1.84919 0.00005 -0.00005 -0.00046 -0.00052 1.84868 A50 1.94534 -0.00002 -0.00001 -0.00029 -0.00029 1.94505 A51 1.94019 0.00004 0.00000 0.00034 0.00034 1.94053 A52 1.94071 -0.00004 -0.00002 -0.00053 -0.00056 1.94015 A53 1.87949 -0.00002 0.00002 0.00021 0.00023 1.87972 A54 1.87939 0.00001 0.00002 0.00029 0.00031 1.87970 A55 1.87560 0.00002 -0.00001 0.00001 0.00000 1.87561 A56 2.06771 -0.00054 0.00006 0.00333 0.00306 2.07077 A57 1.80542 0.00002 0.00004 -0.00192 -0.00180 1.80362 A58 1.90495 -0.00012 -0.00018 -0.00559 -0.00578 1.89917 A59 1.86409 -0.00004 -0.00001 0.00193 0.00183 1.86592 A60 1.92824 -0.00006 0.00007 0.00144 0.00146 1.92970 A61 1.95717 0.00016 0.00002 0.00191 0.00196 1.95913 A62 1.99256 0.00004 0.00005 0.00157 0.00164 1.99420 A63 1.94179 0.00005 0.00008 0.00098 0.00106 1.94285 A64 1.91142 0.00010 -0.00007 -0.00090 -0.00098 1.91045 A65 1.93191 0.00017 -0.00015 -0.00086 -0.00100 1.93091 A66 1.89079 -0.00014 0.00004 -0.00051 -0.00046 1.89032 A67 1.89857 -0.00009 0.00004 0.00048 0.00052 1.89910 A68 1.88810 -0.00010 0.00006 0.00081 0.00088 1.88897 A69 1.92930 0.00018 -0.00008 0.00001 -0.00007 1.92923 A70 1.95055 -0.00001 -0.00013 -0.00230 -0.00243 1.94812 A71 1.91655 0.00021 0.00001 0.00115 0.00116 1.91771 A72 1.88991 -0.00009 0.00007 0.00083 0.00091 1.89081 A73 1.89089 -0.00019 0.00007 0.00016 0.00023 1.89112 A74 1.88506 -0.00014 0.00007 0.00021 0.00027 1.88533 A75 1.95068 -0.00016 0.00005 -0.00243 -0.00250 1.94818 A76 1.89196 -0.00020 0.00000 0.00120 0.00117 1.89313 A77 1.86476 0.00005 0.00010 0.00145 0.00155 1.86631 A78 2.04156 0.00038 -0.00028 -0.00335 -0.00349 2.03807 A79 1.82720 0.00004 0.00007 0.00284 0.00291 1.83011 A80 1.87765 -0.00012 0.00010 0.00090 0.00100 1.87866 A81 1.91926 -0.00007 -0.00006 0.00040 0.00028 1.91954 A82 1.91162 0.00003 0.00002 -0.00076 -0.00073 1.91089 A83 1.94520 0.00004 -0.00007 -0.00029 -0.00034 1.94486 A84 1.91633 -0.00013 0.00001 -0.00150 -0.00151 1.91481 A85 1.90668 0.00015 0.00004 0.00158 0.00169 1.90837 A86 1.86395 -0.00002 0.00007 0.00053 0.00059 1.86454 A87 1.98797 0.00003 -0.00016 -0.00289 -0.00315 1.98482 A88 1.91505 -0.00010 0.00006 0.00098 0.00108 1.91613 A89 1.91705 0.00009 0.00004 0.00088 0.00093 1.91798 A90 1.89129 0.00011 0.00011 0.00339 0.00352 1.89481 A91 1.91428 -0.00021 -0.00001 -0.00240 -0.00237 1.91190 A92 1.83153 0.00009 -0.00003 0.00034 0.00030 1.83182 A93 2.13871 -0.00017 0.00001 -0.00081 -0.00087 2.13784 A94 2.01742 0.00031 0.00004 0.00190 0.00196 2.01938 A95 2.12697 -0.00014 -0.00004 -0.00104 -0.00105 2.12592 A96 2.14865 0.00001 0.00016 0.00407 0.00411 2.15276 A97 2.04915 -0.00021 -0.00021 -0.00560 -0.00575 2.04340 A98 2.08507 0.00019 0.00004 0.00147 0.00158 2.08665 A99 1.94368 -0.00022 0.00002 -0.00084 -0.00083 1.94285 A100 1.94192 -0.00014 -0.00004 -0.00120 -0.00124 1.94068 A101 1.94843 0.00022 0.00001 0.00118 0.00119 1.94962 A102 1.85517 0.00021 -0.00005 0.00016 0.00010 1.85528 A103 1.88531 0.00000 0.00004 0.00072 0.00077 1.88608 A104 1.88549 -0.00006 0.00002 0.00000 0.00002 1.88551 D1 0.21253 0.00020 0.00033 0.03005 0.03034 0.24288 D2 -3.01080 0.00039 -0.00012 0.03303 0.03288 -2.97791 D3 2.36453 0.00037 0.00005 0.02934 0.02931 2.39383 D4 -0.85880 0.00056 -0.00039 0.03232 0.03184 -0.82696 D5 -1.83485 -0.00008 0.00035 0.02813 0.02850 -1.80636 D6 1.22500 0.00010 -0.00010 0.03111 0.03103 1.25604 D7 -0.75659 -0.00021 -0.00056 -0.03171 -0.03219 -0.78878 D8 -3.03174 -0.00043 -0.00023 -0.02635 -0.02656 -3.05829 D9 1.23248 -0.00022 -0.00040 -0.02874 -0.02911 1.20337 D10 -2.98557 0.00019 -0.00048 -0.02592 -0.02634 -3.01191 D11 1.02247 -0.00003 -0.00015 -0.02055 -0.02071 1.00176 D12 -0.99650 0.00018 -0.00031 -0.02294 -0.02326 -1.01976 D13 1.28251 0.00008 -0.00050 -0.02981 -0.03027 1.25224 D14 -0.99263 -0.00014 -0.00017 -0.02444 -0.02464 -1.01727 D15 -3.01161 0.00007 -0.00034 -0.02684 -0.02719 -3.03880 D16 -2.66335 0.00006 0.00078 0.03034 0.03130 -2.63205 D17 0.50537 0.00003 0.00103 0.03257 0.03374 0.53911 D18 -0.48826 -0.00002 0.00053 0.02395 0.02452 -0.46374 D19 2.68046 -0.00005 0.00078 0.02618 0.02695 2.70742 D20 1.53585 0.00032 0.00048 0.02982 0.03035 1.56620 D21 -1.57862 0.00029 0.00073 0.03205 0.03278 -1.54584 D22 -3.12688 -0.00002 0.00014 0.00413 0.00427 -3.12261 D23 0.01248 0.00001 0.00029 0.00056 0.00082 0.01330 D24 0.09053 -0.00009 0.00053 0.00127 0.00177 0.09231 D25 -3.05329 -0.00006 0.00067 -0.00230 -0.00167 -3.05496 D26 3.12952 -0.00011 -0.00013 -0.00543 -0.00554 3.12398 D27 -0.02687 0.00011 -0.00047 -0.00275 -0.00321 -0.03008 D28 -0.09063 0.00006 -0.00055 -0.00250 -0.00303 -0.09366 D29 3.03616 0.00028 -0.00089 0.00019 -0.00070 3.03546 D30 -0.03382 0.00006 -0.00026 -0.00187 -0.00212 -0.03595 D31 3.12955 0.00007 -0.00001 0.00065 0.00063 3.13018 D32 3.10985 0.00003 -0.00040 0.00145 0.00106 3.11091 D33 -0.00996 0.00004 -0.00015 0.00396 0.00381 -0.00615 D34 0.34783 -0.00036 -0.00081 -0.03396 -0.03480 0.31303 D35 -2.79585 -0.00033 -0.00067 -0.03729 -0.03801 -2.83387 D36 -0.02728 0.00007 -0.00003 0.00331 0.00329 -0.02399 D37 3.10668 -0.00002 -0.00011 -0.00480 -0.00492 3.10175 D38 3.09186 0.00006 -0.00029 0.00067 0.00038 3.09224 D39 -0.05737 -0.00003 -0.00037 -0.00745 -0.00783 -0.06519 D40 0.02711 -0.00007 0.00001 -0.00439 -0.00439 0.02272 D41 -3.10351 -0.00007 0.00031 0.00014 0.00045 -3.10306 D42 -3.10684 0.00002 0.00009 0.00371 0.00379 -3.10305 D43 0.04572 0.00001 0.00039 0.00824 0.00863 0.05435 D44 -1.42748 -0.00011 -0.00101 -0.03740 -0.03841 -1.46589 D45 0.69808 -0.00011 -0.00103 -0.03772 -0.03875 0.65933 D46 2.73014 -0.00007 -0.00095 -0.03617 -0.03712 2.69303 D47 1.70630 -0.00020 -0.00110 -0.04570 -0.04680 1.65950 D48 -2.45133 -0.00020 -0.00112 -0.04602 -0.04714 -2.49847 D49 -0.41926 -0.00016 -0.00104 -0.04447 -0.04550 -0.46477 D50 0.03422 -0.00003 0.00030 0.00415 0.00445 0.03868 D51 -3.09215 -0.00024 0.00066 0.00143 0.00209 -3.09006 D52 -3.11828 -0.00002 0.00000 -0.00035 -0.00035 -3.11863 D53 0.03854 -0.00023 0.00036 -0.00307 -0.00271 0.03582 D54 -3.07163 -0.00058 -0.00086 -0.03989 -0.04074 -3.11238 D55 0.05542 -0.00037 -0.00120 -0.03725 -0.03845 0.01697 D56 -3.14088 0.00001 -0.00035 -0.00219 -0.00254 3.13977 D57 -1.00586 -0.00005 -0.00035 -0.00263 -0.00297 -1.00883 D58 1.00637 0.00001 -0.00041 -0.00302 -0.00343 1.00294 D59 1.00985 0.00006 -0.00041 -0.00267 -0.00309 1.00677 D60 -3.13831 0.00000 -0.00041 -0.00311 -0.00352 3.14135 D61 -1.12608 0.00007 -0.00047 -0.00351 -0.00398 -1.13006 D62 -1.00918 0.00001 -0.00034 -0.00210 -0.00244 -1.01162 D63 1.12584 -0.00005 -0.00034 -0.00254 -0.00288 1.12296 D64 3.13807 0.00002 -0.00040 -0.00294 -0.00334 3.13473 D65 3.13849 0.00001 -0.00052 -0.00995 -0.01047 3.12802 D66 -1.01074 -0.00001 -0.00048 -0.00953 -0.01001 -1.02075 D67 1.00584 0.00003 -0.00055 -0.01045 -0.01101 0.99483 D68 1.01021 0.00001 -0.00051 -0.00980 -0.01031 0.99989 D69 -3.13902 0.00000 -0.00048 -0.00938 -0.00986 3.13431 D70 -1.12245 0.00003 -0.00055 -0.01030 -0.01085 -1.13330 D71 -1.01462 -0.00004 -0.00050 -0.01017 -0.01067 -1.02529 D72 1.11933 -0.00006 -0.00046 -0.00975 -0.01021 1.10912 D73 3.13590 -0.00002 -0.00053 -0.01067 -0.01120 3.12470 D74 -3.14072 0.00000 0.00016 0.00386 0.00402 -3.13670 D75 -1.00630 -0.00004 0.00019 0.00372 0.00391 -1.00239 D76 1.00824 0.00002 0.00012 0.00322 0.00335 1.01158 D77 1.00744 0.00004 0.00014 0.00384 0.00398 1.01143 D78 -3.14132 -0.00001 0.00017 0.00370 0.00387 -3.13745 D79 -1.12679 0.00006 0.00010 0.00321 0.00331 -1.12348 D80 -1.00663 -0.00001 0.00020 0.00457 0.00477 -1.00186 D81 1.12779 -0.00005 0.00023 0.00443 0.00466 1.13245 D82 -3.14086 0.00002 0.00017 0.00393 0.00410 -3.13677 D83 -3.14072 -0.00001 -0.00003 -0.00276 -0.00279 3.13967 D84 -1.04373 -0.00002 -0.00001 -0.00246 -0.00247 -1.04620 D85 1.04524 0.00001 -0.00004 -0.00257 -0.00261 1.04263 D86 1.01118 0.00000 -0.00006 -0.00279 -0.00285 1.00834 D87 3.10817 -0.00001 -0.00004 -0.00248 -0.00252 3.10565 D88 -1.08604 0.00002 -0.00007 -0.00259 -0.00266 -1.08870 D89 -1.00934 -0.00002 0.00000 -0.00206 -0.00207 -1.01141 D90 1.08765 -0.00003 0.00002 -0.00176 -0.00174 1.08591 D91 -3.10657 0.00000 -0.00001 -0.00187 -0.00188 -3.10845 D92 -2.93775 0.00026 0.00059 0.02931 0.02990 -2.90784 D93 1.29239 0.00038 0.00058 0.03117 0.03174 1.32412 D94 -0.86980 0.00043 0.00063 0.03140 0.03206 -0.83774 D95 -3.02864 0.00013 0.00030 0.01846 0.01873 -3.00991 D96 -0.93889 0.00005 0.00035 0.01786 0.01819 -0.92070 D97 1.14137 0.00009 0.00029 0.01776 0.01803 1.15940 D98 -0.99194 -0.00003 0.00014 0.01159 0.01172 -0.98021 D99 1.09782 -0.00011 0.00019 0.01100 0.01118 1.10900 D100 -3.10511 -0.00007 0.00013 0.01090 0.01103 -3.09409 D101 1.25234 0.00010 0.00027 0.01641 0.01672 1.26906 D102 -2.94109 0.00001 0.00033 0.01581 0.01617 -2.92492 D103 -0.86084 0.00006 0.00027 0.01572 0.01602 -0.84482 D104 3.14139 0.00003 0.00082 0.01655 0.01744 -3.12436 D105 -1.03550 0.00004 0.00077 0.01607 0.01691 -1.01859 D106 1.05605 0.00001 0.00078 0.01562 0.01646 1.07251 D107 1.16739 0.00011 0.00084 0.02117 0.02200 1.18939 D108 -3.00949 0.00012 0.00079 0.02069 0.02147 -2.98802 D109 -0.91794 0.00009 0.00080 0.02024 0.02102 -0.89692 D110 -1.05753 -0.00008 0.00071 0.01606 0.01672 -1.04081 D111 1.04877 -0.00007 0.00066 0.01558 0.01619 1.06496 D112 3.14032 -0.00010 0.00067 0.01513 0.01575 -3.12712 D113 1.07653 -0.00007 0.00012 0.00358 0.00359 1.08012 D114 -3.01148 -0.00016 -0.00007 0.00017 -0.00002 -3.01150 D115 -0.93568 -0.00007 -0.00006 0.00142 0.00132 -0.93436 D116 3.04258 0.00001 0.00017 0.00333 0.00346 3.04604 D117 -1.04543 -0.00009 -0.00002 -0.00007 -0.00015 -1.04558 D118 1.03037 0.00000 -0.00001 0.00118 0.00120 1.03157 D119 -1.03063 0.00009 0.00033 0.00829 0.00857 -1.02206 D120 1.16455 -0.00001 0.00013 0.00488 0.00495 1.16950 D121 -3.04284 0.00008 0.00015 0.00613 0.00630 -3.03654 D122 -1.12902 0.00019 -0.00047 -0.00227 -0.00269 -1.13171 D123 0.97835 0.00001 -0.00048 -0.00435 -0.00485 0.97350 D124 3.03706 0.00002 -0.00043 -0.00435 -0.00478 3.03227 D125 2.93007 0.00027 -0.00032 0.00272 0.00254 2.93261 D126 -1.24574 0.00010 -0.00033 0.00064 0.00038 -1.24536 D127 0.81297 0.00011 -0.00028 0.00064 0.00045 0.81341 D128 0.88156 0.00008 -0.00031 0.00050 0.00024 0.88179 D129 2.98893 -0.00009 -0.00032 -0.00158 -0.00192 2.98700 D130 -1.23555 -0.00008 -0.00027 -0.00158 -0.00186 -1.23741 D131 0.64350 0.00008 0.00047 0.02086 0.02130 0.66480 D132 -1.47996 -0.00001 0.00040 0.01775 0.01813 -1.46183 D133 2.79845 -0.00011 0.00038 0.01629 0.01663 2.81508 D134 -1.46103 0.00016 0.00048 0.02249 0.02299 -1.43804 D135 2.69870 0.00007 0.00041 0.01938 0.01981 2.71851 D136 0.69392 -0.00002 0.00039 0.01793 0.01832 0.71224 D137 2.78351 0.00018 0.00037 0.02179 0.02217 2.80567 D138 0.66005 0.00009 0.00030 0.01868 0.01899 0.67904 D139 -1.34473 -0.00001 0.00027 0.01723 0.01750 -1.32724 D140 -0.09244 -0.00010 -0.00010 -0.01719 -0.01732 -0.10976 D141 3.06290 -0.00006 -0.00059 -0.02105 -0.02163 3.04126 D142 2.04412 -0.00013 -0.00005 -0.01539 -0.01547 2.02866 D143 -1.08372 -0.00009 -0.00054 -0.01924 -0.01978 -1.10350 D144 -2.24890 -0.00008 -0.00003 -0.01441 -0.01446 -2.26336 D145 0.90644 -0.00004 -0.00052 -0.01827 -0.01878 0.88767 D146 0.01883 -0.00004 -0.00040 -0.00657 -0.00693 0.01190 D147 3.13276 -0.00002 -0.00066 -0.00894 -0.00953 3.12324 D148 -3.13736 -0.00008 0.00011 -0.00245 -0.00233 -3.13969 D149 -0.02343 -0.00006 -0.00014 -0.00483 -0.00493 -0.02836 D150 -1.04909 -0.00007 -0.00008 -0.00984 -0.00993 -1.05902 D151 1.01723 -0.00004 -0.00015 -0.01098 -0.01114 1.00609 D152 3.12517 -0.00006 -0.00015 -0.01100 -0.01116 3.11401 D153 2.10615 -0.00003 -0.00056 -0.01367 -0.01421 2.09194 D154 -2.11071 -0.00001 -0.00064 -0.01481 -0.01543 -2.12614 D155 -0.00278 -0.00002 -0.00063 -0.01482 -0.01544 -0.01822 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.161962 0.001800 NO RMS Displacement 0.039682 0.001200 NO Predicted change in Energy=-1.477819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274429 -0.400526 0.473863 2 6 0 -0.770641 -0.254866 0.654730 3 6 0 -0.121189 0.935431 0.272955 4 6 0 1.264373 1.103626 0.401155 5 6 0 2.050275 0.096050 0.959246 6 6 0 1.419074 -1.068863 1.412307 7 6 0 0.037014 -1.223992 1.280391 8 8 0 -0.590837 -2.341487 1.779753 9 1 0 0.077369 -2.903416 2.201641 10 1 0 2.003272 -1.856947 1.885191 11 6 0 3.553468 0.247607 1.054874 12 6 0 4.286921 -0.152062 -0.241425 13 6 0 5.808601 0.004268 -0.144137 14 6 0 6.548466 -0.408963 -1.422806 15 6 0 8.069234 -0.257286 -1.317984 16 1 0 8.567184 -0.562045 -2.245593 17 1 0 8.350778 0.783388 -1.114642 18 1 0 8.473557 -0.872730 -0.504619 19 1 0 6.299601 -1.452658 -1.662937 20 1 0 6.177037 0.191245 -2.265703 21 1 0 6.053200 1.050213 0.095455 22 1 0 6.183979 -0.593206 0.700760 23 1 0 4.036769 -1.193645 -0.488017 24 1 0 3.903320 0.455758 -1.072567 25 1 0 3.805301 1.288496 1.299089 26 1 0 3.934270 -0.366626 1.881963 27 1 0 1.697775 2.044459 0.076282 28 8 0 -0.787034 2.007576 -0.254105 29 6 0 -2.231025 2.092383 -0.071175 30 6 0 -2.648073 3.186832 -1.056254 31 1 0 -3.702231 3.452732 -0.932511 32 1 0 -2.044659 4.083280 -0.882258 33 1 0 -2.485365 2.859418 -2.088302 34 6 0 -2.522408 2.526149 1.371316 35 1 0 -3.602761 2.582096 1.545075 36 1 0 -2.093079 1.829078 2.096134 37 1 0 -2.091757 3.515438 1.556711 38 6 0 -2.812114 0.715945 -0.447996 39 6 0 -4.341207 0.603756 -0.506312 40 6 0 -4.746330 -0.721705 -1.176987 41 6 0 -3.854907 -1.888479 -0.807875 42 6 0 -2.744098 -1.741268 -0.073684 43 1 0 -2.149491 -2.612577 0.177343 44 6 0 -4.289249 -3.234408 -1.330980 45 1 0 -5.282324 -3.510486 -0.948262 46 1 0 -4.372230 -3.226844 -2.427529 47 1 0 -3.585557 -4.024267 -1.049886 48 1 0 -4.734733 -0.604176 -2.272868 49 1 0 -5.790706 -0.963266 -0.928313 50 1 0 -4.750691 0.643923 0.512246 51 1 0 -4.783225 1.440148 -1.059147 52 1 0 -2.424123 0.512636 -1.457441 53 1 0 -2.738044 -0.275905 1.468183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4388116 0.1111437 0.1002443 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.1364302275 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.34D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009000 0.000602 -0.002405 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759131691 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198735 -0.000690254 -0.000613309 2 6 0.000214280 0.001029672 0.003262573 3 6 -0.000076751 -0.000739670 -0.000824712 4 6 -0.001949700 0.000231014 -0.000454036 5 6 0.000613603 -0.000296585 -0.000516171 6 6 0.001182354 0.000088127 -0.001026731 7 6 0.000149678 -0.000464513 -0.000322579 8 8 -0.000026251 0.000463986 0.000458354 9 1 0.000047295 -0.000191504 0.000137744 10 1 -0.000261051 0.000084697 0.000172059 11 6 -0.000042394 0.000064692 0.000165024 12 6 -0.000116518 -0.000195584 -0.000616204 13 6 -0.000060964 0.000238356 0.000455759 14 6 0.000105935 -0.000246955 -0.000280143 15 6 -0.000024531 0.000132914 0.000048090 16 1 0.000002488 0.000024695 0.000028450 17 1 -0.000001135 -0.000074519 0.000020620 18 1 0.000031010 -0.000055293 0.000003300 19 1 -0.000017327 0.000084522 0.000112595 20 1 -0.000025669 0.000086293 0.000087410 21 1 0.000015563 -0.000103696 -0.000040067 22 1 0.000003065 -0.000150891 -0.000115754 23 1 -0.000011430 0.000115173 0.000066842 24 1 -0.000008524 0.000114176 0.000134585 25 1 0.000022055 -0.000065769 -0.000216618 26 1 0.000084043 0.000171057 -0.000037840 27 1 0.000096802 -0.000084977 0.000202763 28 8 0.000039997 0.000857138 -0.000751129 29 6 -0.000162522 -0.000933001 0.000738630 30 6 -0.000540347 -0.000113843 0.000186944 31 1 -0.000030608 -0.000000540 0.000071246 32 1 0.000105045 0.000005362 -0.000055777 33 1 0.000309763 -0.000083559 -0.000101423 34 6 0.000167300 -0.000333376 -0.000222171 35 1 -0.000017039 0.000275621 0.000140465 36 1 -0.000086218 0.000247269 0.000033807 37 1 -0.000053384 0.000123737 0.000012328 38 6 -0.000250995 0.000639889 0.000397955 39 6 0.000205675 -0.000213292 -0.000242634 40 6 0.000212756 -0.000034396 -0.000462446 41 6 -0.000444716 -0.000046336 -0.000111380 42 6 0.000243813 0.000218862 0.000288117 43 1 0.000089888 -0.000267953 -0.000230992 44 6 0.000076994 -0.000059748 -0.000206741 45 1 -0.000043414 0.000075724 0.000090321 46 1 -0.000033971 -0.000000147 0.000111830 47 1 0.000014458 -0.000030290 -0.000045333 48 1 0.000110651 0.000057727 0.000201523 49 1 0.000060358 0.000003697 0.000166788 50 1 0.000055178 -0.000108594 -0.000013556 51 1 0.000013346 0.000098445 -0.000154712 52 1 -0.000138233 0.000106955 -0.000119979 53 1 -0.000048438 -0.000054513 -0.000013688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262573 RMS 0.000424778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451497 RMS 0.000225124 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.33D-04 DEPred=-1.48D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.4270D+00 6.8030D-01 Trust test= 8.98D-01 RLast= 2.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00214 0.00231 0.00267 0.00278 0.00283 Eigenvalues --- 0.00301 0.00312 0.00512 0.00636 0.00692 Eigenvalues --- 0.01054 0.01094 0.01216 0.01535 0.01686 Eigenvalues --- 0.01817 0.01977 0.02174 0.02600 0.02710 Eigenvalues --- 0.02773 0.02797 0.02851 0.02857 0.02881 Eigenvalues --- 0.02948 0.03358 0.03394 0.03396 0.03679 Eigenvalues --- 0.03789 0.03959 0.03980 0.04643 0.04735 Eigenvalues --- 0.04745 0.04756 0.05046 0.05173 0.05387 Eigenvalues --- 0.05409 0.05415 0.05422 0.05427 0.05460 Eigenvalues --- 0.05576 0.05617 0.05647 0.06018 0.06540 Eigenvalues --- 0.07004 0.07162 0.07863 0.08309 0.08389 Eigenvalues --- 0.08428 0.08456 0.08619 0.09439 0.09634 Eigenvalues --- 0.11813 0.12251 0.12280 0.12305 0.12891 Eigenvalues --- 0.13389 0.15854 0.15987 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16014 0.16086 0.16312 0.16445 0.18451 Eigenvalues --- 0.19196 0.21350 0.21890 0.21897 0.21934 Eigenvalues --- 0.22022 0.23265 0.23540 0.23694 0.24764 Eigenvalues --- 0.25003 0.25111 0.25792 0.27169 0.27602 Eigenvalues --- 0.27967 0.28162 0.28258 0.28532 0.28794 Eigenvalues --- 0.28799 0.28873 0.29020 0.30315 0.30861 Eigenvalues --- 0.31050 0.31376 0.31760 0.31939 0.31945 Eigenvalues --- 0.31958 0.31968 0.31976 0.31997 0.32015 Eigenvalues --- 0.32030 0.32036 0.32038 0.32055 0.32088 Eigenvalues --- 0.32118 0.32131 0.32140 0.32149 0.32155 Eigenvalues --- 0.32175 0.32195 0.32215 0.32224 0.32245 Eigenvalues --- 0.32269 0.32345 0.32739 0.33321 0.33372 Eigenvalues --- 0.33911 0.35823 0.41068 0.46393 0.49046 Eigenvalues --- 0.51275 0.52652 0.53241 0.53824 0.54607 Eigenvalues --- 0.56136 0.56738 0.61940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.98800454D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95783 0.16809 -0.12592 Iteration 1 RMS(Cart)= 0.02342679 RMS(Int)= 0.00014896 Iteration 2 RMS(Cart)= 0.00029614 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87543 0.00116 0.00050 0.00206 0.00257 2.87800 R2 2.91865 -0.00004 0.00016 -0.00070 -0.00055 2.91810 R3 2.87710 0.00015 0.00021 0.00002 0.00023 2.87733 R4 2.08654 -0.00003 0.00012 -0.00001 0.00010 2.08664 R5 2.66200 -0.00116 0.00065 -0.00182 -0.00117 2.66083 R6 2.66107 -0.00063 0.00091 -0.00128 -0.00037 2.66070 R7 2.64866 -0.00070 0.00044 -0.00072 -0.00028 2.64838 R8 2.58460 -0.00016 -0.00027 -0.00049 -0.00076 2.58385 R9 2.63501 -0.00145 0.00007 -0.00290 -0.00283 2.63218 R10 2.05150 0.00017 -0.00006 0.00067 0.00062 2.05212 R11 2.64609 -0.00091 0.00031 -0.00124 -0.00093 2.64516 R12 2.86074 -0.00020 0.00009 -0.00068 -0.00059 2.86015 R13 2.63991 -0.00112 0.00015 -0.00238 -0.00223 2.63768 R14 2.05797 0.00031 -0.00015 0.00096 0.00082 2.05878 R15 2.59956 -0.00031 0.00026 -0.00019 0.00007 2.59963 R16 1.83240 0.00005 0.00003 -0.00005 -0.00001 1.83239 R17 2.91415 0.00000 0.00005 0.00013 0.00018 2.91434 R18 2.07570 -0.00010 0.00004 -0.00007 -0.00003 2.07567 R19 2.07558 -0.00002 0.00006 0.00018 0.00023 2.07581 R20 2.89653 0.00032 -0.00024 0.00081 0.00057 2.89710 R21 2.07722 -0.00008 0.00008 0.00006 0.00014 2.07736 R22 2.07646 -0.00010 0.00008 -0.00003 0.00005 2.07651 R23 2.89884 0.00007 -0.00008 0.00011 0.00004 2.89888 R24 2.07976 -0.00006 0.00006 0.00006 0.00012 2.07988 R25 2.08019 -0.00010 0.00009 -0.00002 0.00006 2.08025 R26 2.89488 0.00010 -0.00008 0.00026 0.00018 2.89506 R27 2.07775 -0.00007 0.00008 0.00009 0.00018 2.07793 R28 2.07757 -0.00009 0.00008 0.00001 0.00009 2.07766 R29 2.07120 -0.00001 0.00002 0.00017 0.00019 2.07140 R30 2.07321 -0.00004 0.00003 0.00008 0.00012 2.07333 R31 2.07338 -0.00004 0.00004 0.00009 0.00013 2.07351 R32 2.75522 -0.00109 0.00091 -0.00063 0.00027 2.75549 R33 2.89204 -0.00013 0.00006 -0.00029 -0.00023 2.89181 R34 2.89926 0.00030 -0.00030 0.00088 0.00058 2.89984 R35 2.91180 -0.00041 -0.00023 -0.00135 -0.00158 2.91022 R36 2.06773 -0.00007 0.00011 -0.00005 0.00006 2.06779 R37 2.06837 0.00003 -0.00003 0.00026 0.00024 2.06860 R38 2.06905 0.00013 -0.00008 0.00057 0.00049 2.06954 R39 2.07051 -0.00005 0.00007 0.00011 0.00018 2.07068 R40 2.06629 0.00015 -0.00007 0.00057 0.00050 2.06678 R41 2.06882 0.00003 -0.00003 0.00020 0.00017 2.06899 R42 2.89943 0.00033 -0.00026 0.00101 0.00074 2.90016 R43 2.07943 -0.00016 0.00014 -0.00029 -0.00015 2.07928 R44 2.90967 -0.00018 -0.00038 -0.00097 -0.00135 2.90832 R45 2.07591 -0.00011 0.00013 -0.00015 -0.00001 2.07589 R46 2.07057 0.00007 0.00000 0.00034 0.00033 2.07090 R47 2.86107 0.00024 -0.00033 0.00075 0.00042 2.86149 R48 2.08291 -0.00001 0.00003 0.00021 0.00024 2.08314 R49 2.07948 -0.00017 0.00015 -0.00020 -0.00005 2.07944 R50 2.53153 0.00028 -0.00005 0.00056 0.00052 2.53205 R51 2.84955 0.00002 -0.00001 0.00012 0.00011 2.84966 R52 2.04907 -0.00013 -0.00034 0.00027 -0.00007 2.04900 R53 2.07774 -0.00004 0.00007 0.00008 0.00015 2.07789 R54 2.07815 -0.00004 0.00004 0.00008 0.00012 2.07827 R55 2.06843 -0.00003 0.00001 0.00005 0.00006 2.06849 A1 1.92389 -0.00002 -0.00028 -0.00090 -0.00121 1.92268 A2 2.01742 0.00036 0.00062 0.00135 0.00199 2.01941 A3 1.87247 -0.00013 0.00032 -0.00004 0.00028 1.87275 A4 1.89076 -0.00025 -0.00092 -0.00016 -0.00109 1.88966 A5 1.88571 0.00001 -0.00016 0.00036 0.00021 1.88593 A6 1.86892 0.00000 0.00042 -0.00063 -0.00021 1.86871 A7 2.09938 -0.00061 -0.00024 -0.00149 -0.00176 2.09762 A8 2.15767 0.00020 0.00136 0.00008 0.00146 2.15913 A9 2.02363 0.00042 -0.00122 0.00185 0.00063 2.02426 A10 2.13220 -0.00053 0.00070 -0.00249 -0.00179 2.13041 A11 2.14405 0.00052 0.00037 0.00278 0.00311 2.14716 A12 2.00693 0.00000 -0.00107 -0.00027 -0.00131 2.00562 A13 2.10257 0.00042 -0.00012 0.00186 0.00173 2.10430 A14 2.06154 -0.00007 -0.00019 -0.00059 -0.00078 2.06076 A15 2.11881 -0.00036 0.00030 -0.00126 -0.00096 2.11785 A16 2.06756 -0.00016 -0.00010 -0.00088 -0.00098 2.06659 A17 2.10900 0.00012 0.00021 0.00100 0.00121 2.11021 A18 2.10651 0.00004 -0.00011 -0.00011 -0.00022 2.10629 A19 2.10342 0.00022 -0.00001 0.00077 0.00076 2.10418 A20 2.09522 -0.00013 -0.00002 -0.00039 -0.00041 2.09481 A21 2.08444 -0.00009 0.00002 -0.00039 -0.00037 2.08407 A22 2.13288 -0.00038 0.00060 -0.00113 -0.00054 2.13234 A23 2.04720 0.00098 0.00039 0.00215 0.00254 2.04974 A24 2.10304 -0.00059 -0.00100 -0.00105 -0.00205 2.10099 A25 1.89040 -0.00025 0.00032 -0.00165 -0.00132 1.88907 A26 1.97494 -0.00021 0.00002 -0.00128 -0.00126 1.97367 A27 1.91407 -0.00006 0.00028 -0.00085 -0.00058 1.91350 A28 1.91330 0.00003 0.00015 0.00010 0.00024 1.91355 A29 1.90017 0.00018 -0.00021 0.00121 0.00100 1.90116 A30 1.89987 0.00011 -0.00023 0.00072 0.00049 1.90036 A31 1.85775 -0.00004 0.00000 0.00021 0.00021 1.85796 A32 1.97402 0.00014 -0.00004 0.00035 0.00031 1.97433 A33 1.90278 -0.00005 -0.00001 -0.00008 -0.00009 1.90269 A34 1.90332 -0.00006 -0.00001 -0.00051 -0.00052 1.90280 A35 1.91432 -0.00006 0.00004 -0.00042 -0.00038 1.91394 A36 1.91577 -0.00007 0.00018 -0.00026 -0.00008 1.91568 A37 1.84941 0.00009 -0.00017 0.00096 0.00080 1.85021 A38 1.98061 0.00005 0.00004 0.00013 0.00017 1.98077 A39 1.90857 0.00000 -0.00001 -0.00007 -0.00008 1.90849 A40 1.90911 -0.00005 0.00006 -0.00032 -0.00025 1.90886 A41 1.90740 -0.00006 0.00008 -0.00041 -0.00034 1.90706 A42 1.90615 -0.00002 0.00003 -0.00023 -0.00020 1.90595 A43 1.84726 0.00007 -0.00022 0.00097 0.00075 1.84800 A44 1.97697 -0.00001 0.00010 -0.00006 0.00004 1.97701 A45 1.90561 0.00001 -0.00001 -0.00008 -0.00009 1.90552 A46 1.90611 0.00001 -0.00001 0.00017 0.00017 1.90627 A47 1.91095 -0.00004 0.00005 -0.00060 -0.00055 1.91040 A48 1.91113 -0.00002 0.00003 -0.00020 -0.00017 1.91096 A49 1.84868 0.00005 -0.00018 0.00082 0.00064 1.84932 A50 1.94505 0.00002 -0.00002 -0.00006 -0.00008 1.94497 A51 1.94053 0.00005 -0.00002 0.00044 0.00042 1.94095 A52 1.94015 0.00002 -0.00007 0.00010 0.00004 1.94019 A53 1.87972 -0.00005 0.00008 -0.00044 -0.00036 1.87935 A54 1.87970 -0.00004 0.00007 -0.00032 -0.00025 1.87945 A55 1.87561 0.00000 -0.00004 0.00025 0.00021 1.87582 A56 2.07077 0.00013 0.00009 0.00070 0.00071 2.07148 A57 1.80362 0.00000 0.00022 -0.00103 -0.00080 1.80283 A58 1.89917 -0.00006 -0.00046 -0.00164 -0.00209 1.89708 A59 1.86592 0.00005 -0.00010 0.00076 0.00064 1.86656 A60 1.92970 -0.00002 0.00020 0.00003 0.00022 1.92991 A61 1.95913 -0.00010 -0.00001 -0.00009 -0.00010 1.95904 A62 1.99420 0.00012 0.00012 0.00164 0.00177 1.99597 A63 1.94285 -0.00015 0.00025 -0.00104 -0.00079 1.94206 A64 1.91045 0.00009 -0.00024 0.00034 0.00010 1.91055 A65 1.93091 0.00046 -0.00051 0.00292 0.00241 1.93332 A66 1.89032 -0.00005 0.00018 -0.00117 -0.00099 1.88934 A67 1.89910 -0.00015 0.00013 -0.00069 -0.00056 1.89854 A68 1.88897 -0.00020 0.00020 -0.00044 -0.00024 1.88873 A69 1.92923 0.00038 -0.00029 0.00251 0.00222 1.93145 A70 1.94812 0.00021 -0.00039 0.00081 0.00042 1.94854 A71 1.91771 0.00005 -0.00002 0.00028 0.00026 1.91797 A72 1.89081 -0.00026 0.00024 -0.00087 -0.00063 1.89019 A73 1.89112 -0.00022 0.00025 -0.00135 -0.00111 1.89001 A74 1.88533 -0.00019 0.00025 -0.00155 -0.00130 1.88403 A75 1.94818 0.00001 0.00029 0.00185 0.00212 1.95030 A76 1.89313 0.00030 -0.00005 0.00268 0.00263 1.89575 A77 1.86631 -0.00009 0.00032 -0.00225 -0.00194 1.86438 A78 2.03807 -0.00020 -0.00090 0.00053 -0.00037 2.03770 A79 1.83011 0.00005 0.00014 -0.00101 -0.00087 1.82924 A80 1.87866 -0.00007 0.00033 -0.00249 -0.00216 1.87650 A81 1.91954 -0.00004 -0.00024 -0.00129 -0.00154 1.91800 A82 1.91089 -0.00003 0.00009 0.00018 0.00027 1.91116 A83 1.94486 0.00015 -0.00026 0.00144 0.00119 1.94605 A84 1.91481 0.00006 0.00012 -0.00036 -0.00025 1.91457 A85 1.90837 -0.00008 0.00007 0.00057 0.00066 1.90903 A86 1.86454 -0.00006 0.00024 -0.00052 -0.00029 1.86425 A87 1.98482 -0.00001 -0.00049 -0.00111 -0.00163 1.98319 A88 1.91613 -0.00008 0.00019 -0.00114 -0.00093 1.91520 A89 1.91798 -0.00006 0.00011 0.00039 0.00050 1.91848 A90 1.89481 0.00000 0.00025 0.00077 0.00103 1.89584 A91 1.91190 0.00008 0.00007 0.00008 0.00016 1.91207 A92 1.83182 0.00008 -0.00011 0.00120 0.00108 1.83291 A93 2.13784 -0.00001 0.00009 0.00011 0.00017 2.13801 A94 2.01938 -0.00007 0.00006 0.00001 0.00007 2.01946 A95 2.12592 0.00008 -0.00011 -0.00014 -0.00025 2.12567 A96 2.15276 0.00012 0.00043 0.00142 0.00183 2.15459 A97 2.04340 0.00026 -0.00055 0.00029 -0.00025 2.04315 A98 2.08665 -0.00038 0.00010 -0.00170 -0.00159 2.08506 A99 1.94285 -0.00007 0.00011 -0.00055 -0.00044 1.94241 A100 1.94068 0.00000 -0.00011 -0.00009 -0.00019 1.94048 A101 1.94962 0.00004 -0.00002 0.00034 0.00032 1.94994 A102 1.85528 0.00011 -0.00020 0.00109 0.00089 1.85617 A103 1.88608 -0.00003 0.00013 -0.00027 -0.00014 1.88594 A104 1.88551 -0.00005 0.00008 -0.00050 -0.00041 1.88510 D1 0.24288 -0.00020 -0.00003 -0.00419 -0.00421 0.23867 D2 -2.97791 -0.00008 -0.00184 0.00292 0.00108 -2.97683 D3 2.39383 -0.00027 -0.00103 -0.00412 -0.00516 2.38867 D4 -0.82696 -0.00015 -0.00283 0.00299 0.00013 -0.82683 D5 -1.80636 -0.00013 0.00012 -0.00410 -0.00397 -1.81033 D6 1.25604 -0.00001 -0.00168 0.00300 0.00132 1.25735 D7 -0.78878 0.00018 -0.00077 -0.00023 -0.00099 -0.78977 D8 -3.05829 0.00020 0.00024 -0.00449 -0.00425 -3.06255 D9 1.20337 0.00018 -0.00028 -0.00177 -0.00204 1.20132 D10 -3.01191 -0.00010 -0.00070 -0.00121 -0.00190 -3.01381 D11 1.00176 -0.00008 0.00031 -0.00547 -0.00517 0.99659 D12 -1.01976 -0.00009 -0.00021 -0.00274 -0.00296 -1.02272 D13 1.25224 0.00002 -0.00063 -0.00057 -0.00120 1.25104 D14 -1.01727 0.00004 0.00038 -0.00484 -0.00446 -1.02173 D15 -3.03880 0.00003 -0.00014 -0.00211 -0.00225 -3.04105 D16 -2.63205 0.00002 0.00167 0.00567 0.00736 -2.62469 D17 0.53911 -0.00002 0.00251 0.00544 0.00796 0.54707 D18 -0.46374 0.00007 0.00100 0.00533 0.00633 -0.45741 D19 2.70742 0.00003 0.00184 0.00509 0.00693 2.71434 D20 1.56620 -0.00004 0.00057 0.00534 0.00591 1.57211 D21 -1.54584 -0.00008 0.00141 0.00511 0.00651 -1.53933 D22 -3.12261 0.00014 0.00035 0.00681 0.00716 -3.11545 D23 0.01330 0.00022 0.00106 0.01054 0.01160 0.02490 D24 0.09231 0.00003 0.00193 0.00030 0.00222 0.09452 D25 -3.05496 0.00011 0.00264 0.00403 0.00666 -3.04831 D26 3.12398 -0.00007 -0.00025 -0.00595 -0.00619 3.11779 D27 -0.03008 -0.00022 -0.00166 -0.00871 -0.01037 -0.04045 D28 -0.09366 0.00000 -0.00195 0.00073 -0.00121 -0.09487 D29 3.03546 -0.00015 -0.00336 -0.00202 -0.00539 3.03008 D30 -0.03595 0.00000 -0.00092 -0.00006 -0.00098 -0.03693 D31 3.13018 -0.00003 -0.00008 -0.00021 -0.00029 3.12989 D32 3.11091 -0.00008 -0.00158 -0.00353 -0.00510 3.10581 D33 -0.00615 -0.00011 -0.00074 -0.00367 -0.00441 -0.01056 D34 0.31303 -0.00011 -0.00164 -0.01294 -0.01459 0.29844 D35 -2.83387 -0.00003 -0.00097 -0.00946 -0.01044 -2.84431 D36 -0.02399 -0.00005 -0.00025 -0.00109 -0.00134 -0.02533 D37 3.10175 0.00002 -0.00022 -0.00007 -0.00029 3.10146 D38 3.09224 -0.00001 -0.00112 -0.00093 -0.00205 3.09019 D39 -0.06519 0.00005 -0.00109 0.00009 -0.00100 -0.06620 D40 0.02272 0.00008 0.00022 0.00216 0.00238 0.02511 D41 -3.10306 0.00009 0.00116 0.00291 0.00407 -3.09899 D42 -3.10305 0.00002 0.00019 0.00113 0.00132 -3.10172 D43 0.05435 0.00002 0.00114 0.00188 0.00302 0.05737 D44 -1.46589 -0.00016 -0.00224 -0.02902 -0.03126 -1.49715 D45 0.65933 -0.00012 -0.00229 -0.02897 -0.03126 0.62807 D46 2.69303 -0.00018 -0.00206 -0.02914 -0.03120 2.66183 D47 1.65950 -0.00009 -0.00221 -0.02798 -0.03019 1.62931 D48 -2.49847 -0.00005 -0.00227 -0.02793 -0.03020 -2.52866 D49 -0.46477 -0.00011 -0.00203 -0.02811 -0.03013 -0.49490 D50 0.03868 -0.00009 0.00097 -0.00212 -0.00115 0.03753 D51 -3.09006 0.00006 0.00242 0.00070 0.00311 -3.08694 D52 -3.11863 -0.00010 0.00003 -0.00287 -0.00283 -3.12146 D53 0.03582 0.00005 0.00148 -0.00005 0.00143 0.03726 D54 -3.11238 -0.00009 -0.00157 -0.01462 -0.01618 -3.12856 D55 0.01697 -0.00024 -0.00295 -0.01732 -0.02027 -0.00330 D56 3.13977 0.00000 -0.00123 0.00623 0.00500 -3.13842 D57 -1.00883 -0.00002 -0.00120 0.00587 0.00466 -1.00417 D58 1.00294 0.00003 -0.00142 0.00669 0.00528 1.00822 D59 1.00677 0.00009 -0.00144 0.00731 0.00587 1.01264 D60 3.14135 0.00007 -0.00142 0.00695 0.00553 -3.13630 D61 -1.13006 0.00012 -0.00163 0.00778 0.00615 -1.12391 D62 -1.01162 -0.00003 -0.00119 0.00601 0.00482 -1.00681 D63 1.12296 -0.00005 -0.00117 0.00565 0.00448 1.12744 D64 3.13473 0.00000 -0.00138 0.00648 0.00509 3.13983 D65 3.12802 0.00003 -0.00153 0.00308 0.00155 3.12957 D66 -1.02075 -0.00001 -0.00141 0.00258 0.00117 -1.01958 D67 0.99483 0.00005 -0.00165 0.00352 0.00188 0.99671 D68 0.99989 0.00004 -0.00152 0.00325 0.00173 1.00162 D69 3.13431 -0.00001 -0.00140 0.00275 0.00135 3.13565 D70 -1.13330 0.00006 -0.00164 0.00369 0.00206 -1.13124 D71 -1.02529 0.00001 -0.00145 0.00248 0.00103 -1.02426 D72 1.10912 -0.00004 -0.00133 0.00198 0.00065 1.10977 D73 3.12470 0.00003 -0.00156 0.00292 0.00136 3.12606 D74 -3.13670 0.00001 0.00042 -0.00076 -0.00034 -3.13704 D75 -1.00239 -0.00004 0.00055 -0.00163 -0.00108 -1.00347 D76 1.01158 0.00004 0.00033 -0.00060 -0.00027 1.01131 D77 1.01143 0.00002 0.00035 -0.00045 -0.00010 1.01133 D78 -3.13745 -0.00003 0.00048 -0.00132 -0.00084 -3.13829 D79 -1.12348 0.00004 0.00025 -0.00028 -0.00003 -1.12351 D80 -1.00186 -0.00003 0.00056 -0.00125 -0.00069 -1.00255 D81 1.13245 -0.00007 0.00068 -0.00212 -0.00144 1.13101 D82 -3.13677 0.00000 0.00046 -0.00108 -0.00063 -3.13739 D83 3.13967 -0.00001 -0.00001 -0.00190 -0.00192 3.13776 D84 -1.04620 -0.00003 0.00006 -0.00220 -0.00215 -1.04834 D85 1.04263 0.00001 -0.00005 -0.00153 -0.00157 1.04106 D86 1.00834 0.00001 -0.00010 -0.00132 -0.00143 1.00691 D87 3.10565 -0.00001 -0.00003 -0.00162 -0.00166 3.10399 D88 -1.08870 0.00004 -0.00014 -0.00095 -0.00108 -1.08979 D89 -1.01141 -0.00002 0.00007 -0.00186 -0.00179 -1.01320 D90 1.08591 -0.00004 0.00014 -0.00216 -0.00202 1.08389 D91 -3.10845 0.00000 0.00003 -0.00149 -0.00145 -3.10990 D92 -2.90784 0.00010 0.00100 0.00909 0.01009 -2.89775 D93 1.32412 0.00015 0.00087 0.01031 0.01118 1.33530 D94 -0.83774 0.00001 0.00105 0.00883 0.00988 -0.82785 D95 -3.00991 0.00007 0.00035 0.00494 0.00528 -3.00463 D96 -0.92070 -0.00003 0.00058 0.00305 0.00362 -0.91708 D97 1.15940 0.00005 0.00036 0.00452 0.00487 1.16428 D98 -0.98021 -0.00001 0.00002 0.00250 0.00252 -0.97769 D99 1.10900 -0.00011 0.00026 0.00061 0.00086 1.10986 D100 -3.09409 -0.00003 0.00004 0.00208 0.00212 -3.09197 D101 1.26906 0.00006 0.00034 0.00466 0.00501 1.27407 D102 -2.92492 -0.00005 0.00057 0.00278 0.00336 -2.92156 D103 -0.84482 0.00004 0.00036 0.00425 0.00461 -0.84020 D104 -3.12436 -0.00008 0.00238 -0.00214 0.00025 -3.12412 D105 -1.01859 -0.00001 0.00222 -0.00098 0.00125 -1.01734 D106 1.07251 -0.00008 0.00227 -0.00222 0.00006 1.07257 D107 1.18939 -0.00004 0.00226 -0.00002 0.00223 1.19163 D108 -2.98802 0.00003 0.00210 0.00113 0.00323 -2.98478 D109 -0.89692 -0.00003 0.00215 -0.00010 0.00205 -0.89487 D110 -1.04081 0.00001 0.00201 -0.00127 0.00072 -1.04009 D111 1.06496 0.00009 0.00185 -0.00012 0.00172 1.06668 D112 -3.12712 0.00002 0.00189 -0.00135 0.00053 -3.12659 D113 1.08012 -0.00007 0.00031 -0.00145 -0.00116 1.07896 D114 -3.01150 0.00019 -0.00027 0.00444 0.00415 -3.00735 D115 -0.93436 0.00001 -0.00028 0.00088 0.00059 -0.93377 D116 3.04604 -0.00009 0.00051 -0.00229 -0.00179 3.04426 D117 -1.04558 0.00017 -0.00007 0.00360 0.00352 -1.04206 D118 1.03157 -0.00001 -0.00008 0.00004 -0.00004 1.03153 D119 -1.02206 -0.00010 0.00088 -0.00094 -0.00007 -1.02213 D120 1.16950 0.00016 0.00030 0.00495 0.00524 1.17474 D121 -3.03654 -0.00002 0.00029 0.00139 0.00168 -3.03485 D122 -1.13171 -0.00004 -0.00169 -0.00145 -0.00313 -1.13484 D123 0.97350 -0.00001 -0.00164 -0.00260 -0.00423 0.96926 D124 3.03227 -0.00001 -0.00145 -0.00225 -0.00370 3.02858 D125 2.93261 -0.00016 -0.00131 -0.00680 -0.00810 2.92451 D126 -1.24536 -0.00013 -0.00126 -0.00794 -0.00920 -1.25456 D127 0.81341 -0.00012 -0.00107 -0.00760 -0.00866 0.80475 D128 0.88179 -0.00004 -0.00118 -0.00402 -0.00519 0.87661 D129 2.98700 -0.00001 -0.00113 -0.00516 -0.00629 2.98072 D130 -1.23741 -0.00001 -0.00094 -0.00481 -0.00575 -1.24316 D131 0.66480 -0.00011 0.00090 0.00718 0.00808 0.67288 D132 -1.46183 -0.00004 0.00077 0.00780 0.00857 -1.45327 D133 2.81508 -0.00006 0.00073 0.00678 0.00750 2.82259 D134 -1.43804 -0.00009 0.00087 0.00800 0.00887 -1.42917 D135 2.71851 -0.00001 0.00074 0.00862 0.00936 2.72787 D136 0.71224 -0.00003 0.00070 0.00760 0.00830 0.72054 D137 2.80567 -0.00001 0.00048 0.00851 0.00898 2.81466 D138 0.67904 0.00006 0.00034 0.00913 0.00947 0.68851 D139 -1.32724 0.00004 0.00030 0.00811 0.00841 -1.31882 D140 -0.10976 -0.00008 0.00034 -0.00941 -0.00908 -0.11884 D141 3.04126 -0.00002 -0.00132 -0.00695 -0.00828 3.03298 D142 2.02866 -0.00020 0.00045 -0.01107 -0.01063 2.01803 D143 -1.10350 -0.00013 -0.00122 -0.00860 -0.00983 -1.11333 D144 -2.26336 -0.00006 0.00049 -0.00919 -0.00870 -2.27206 D145 0.88767 0.00001 -0.00117 -0.00673 -0.00790 0.87977 D146 0.01190 0.00007 -0.00124 0.00268 0.00143 0.01333 D147 3.12324 0.00012 -0.00211 0.00295 0.00084 3.12408 D148 -3.13969 0.00000 0.00053 0.00006 0.00058 -3.13911 D149 -0.02836 0.00005 -0.00034 0.00034 -0.00001 -0.02836 D150 -1.05902 -0.00008 0.00013 -0.00528 -0.00515 -1.06417 D151 1.00609 0.00001 -0.00012 -0.00433 -0.00444 1.00165 D152 3.11401 -0.00003 -0.00010 -0.00479 -0.00489 3.10912 D153 2.09194 -0.00002 -0.00152 -0.00284 -0.00436 2.08758 D154 -2.12614 0.00007 -0.00177 -0.00188 -0.00365 -2.12979 D155 -0.01822 0.00004 -0.00175 -0.00234 -0.00409 -0.02232 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.104445 0.001800 NO RMS Displacement 0.023358 0.001200 NO Predicted change in Energy=-4.858405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271292 -0.402814 0.482697 2 6 0 -0.767987 -0.239959 0.664346 3 6 0 -0.131768 0.951482 0.266471 4 6 0 1.252841 1.131577 0.386950 5 6 0 2.049694 0.139031 0.952653 6 6 0 1.430136 -1.024438 1.423623 7 6 0 0.050259 -1.193853 1.299144 8 8 0 -0.563515 -2.309229 1.820365 9 1 0 0.115995 -2.864835 2.232439 10 1 0 2.022941 -1.800349 1.906810 11 6 0 3.551738 0.303540 1.039626 12 6 0 4.284527 -0.147685 -0.240139 13 6 0 5.806423 0.014439 -0.151317 14 6 0 6.545264 -0.447627 -1.413785 15 6 0 8.066010 -0.289372 -1.317271 16 1 0 8.563284 -0.631480 -2.232255 17 1 0 8.346603 0.759224 -1.157687 18 1 0 8.472418 -0.870350 -0.479858 19 1 0 6.298420 -1.500711 -1.611734 20 1 0 6.171773 0.118236 -2.279286 21 1 0 6.049829 1.069469 0.046272 22 1 0 6.183653 -0.549255 0.715720 23 1 0 4.035809 -1.198978 -0.443521 24 1 0 3.899078 0.425697 -1.094604 25 1 0 3.796918 1.355602 1.238451 26 1 0 3.937445 -0.272240 1.891886 27 1 0 1.677060 2.072555 0.049530 28 8 0 -0.806915 2.015284 -0.264606 29 6 0 -2.252610 2.085590 -0.087969 30 6 0 -2.677212 3.163814 -1.087420 31 1 0 -3.733505 3.422836 -0.967054 32 1 0 -2.081786 4.067682 -0.923819 33 1 0 -2.511947 2.826528 -2.116151 34 6 0 -2.551335 2.534307 1.348761 35 1 0 -3.632236 2.581013 1.522430 36 1 0 -2.114641 1.851956 2.083513 37 1 0 -2.132029 3.530636 1.522648 38 6 0 -2.817095 0.699476 -0.450891 39 6 0 -4.344984 0.571936 -0.518674 40 6 0 -4.730180 -0.760588 -1.185437 41 6 0 -3.833774 -1.916522 -0.794048 42 6 0 -2.729346 -1.752327 -0.053364 43 1 0 -2.131731 -2.617230 0.212100 44 6 0 -4.254526 -3.272097 -1.303341 45 1 0 -5.246660 -3.552045 -0.920775 46 1 0 -4.332800 -3.277718 -2.400310 47 1 0 -3.545359 -4.052852 -1.010681 48 1 0 -4.703086 -0.649667 -2.281861 49 1 0 -5.775873 -1.009264 -0.949759 50 1 0 -4.761722 0.611828 0.496941 51 1 0 -4.792835 1.401190 -1.077879 52 1 0 -2.422338 0.489503 -1.456252 53 1 0 -2.737938 -0.272896 1.474979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4374257 0.1112322 0.1003192 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.0576061813 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.32D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007366 -0.000003 -0.001678 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759187092 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220628 -0.000156762 -0.000589626 2 6 0.000313132 0.000579674 0.001724451 3 6 -0.000167532 -0.000320240 -0.000330203 4 6 -0.000504958 0.000272687 -0.000207811 5 6 0.000202619 -0.000206326 -0.000109330 6 6 0.000412032 0.000034762 -0.000211809 7 6 -0.000265720 -0.000197164 -0.000582243 8 8 0.000313730 -0.000014709 -0.000109864 9 1 -0.000003102 -0.000083447 0.000032492 10 1 -0.000067481 0.000048061 0.000058000 11 6 0.000021139 0.000064609 0.000221574 12 6 -0.000123220 -0.000145829 -0.000367836 13 6 -0.000006198 0.000251653 0.000335431 14 6 0.000059357 -0.000266029 -0.000214697 15 6 -0.000021447 0.000086039 0.000094088 16 1 -0.000000890 0.000070591 -0.000008646 17 1 -0.000049555 -0.000060677 -0.000019843 18 1 0.000077925 -0.000060906 -0.000019285 19 1 0.000063959 0.000091169 0.000079298 20 1 -0.000085186 0.000080694 0.000075859 21 1 -0.000060760 -0.000097082 -0.000036436 22 1 0.000066725 -0.000119173 -0.000107181 23 1 0.000060784 0.000137390 0.000058370 24 1 -0.000064449 0.000081967 0.000097253 25 1 -0.000033361 -0.000138116 -0.000145901 26 1 0.000086478 0.000093921 -0.000043506 27 1 -0.000040951 -0.000110013 0.000099625 28 8 -0.000105878 0.000408925 -0.001005358 29 6 0.000040370 -0.000680003 0.001183017 30 6 -0.000196106 0.000050098 -0.000055782 31 1 0.000008944 -0.000039733 0.000022724 32 1 0.000006400 -0.000028579 -0.000059367 33 1 0.000096351 0.000072605 -0.000037474 34 6 0.000013337 -0.000138167 -0.000247280 35 1 -0.000020677 0.000089252 0.000104626 36 1 -0.000055460 0.000055857 -0.000047612 37 1 -0.000028784 0.000006435 0.000012358 38 6 0.000057084 0.000272517 0.000193406 39 6 0.000071255 0.000061724 -0.000070657 40 6 0.000067658 -0.000045458 -0.000436743 41 6 -0.000331228 -0.000080409 0.000102247 42 6 0.000118430 0.000226083 0.000431095 43 1 -0.000069987 -0.000172506 -0.000025200 44 6 0.000065058 -0.000052434 -0.000174030 45 1 0.000007243 -0.000014500 0.000103460 46 1 -0.000062267 0.000061725 0.000053922 47 1 0.000021766 0.000017547 -0.000039628 48 1 -0.000050082 0.000064644 0.000131588 49 1 0.000071219 -0.000035303 0.000163284 50 1 0.000063367 -0.000031064 -0.000017761 51 1 -0.000092383 0.000051918 0.000019484 52 1 -0.000031394 0.000013058 -0.000063290 53 1 -0.000067933 -0.000050979 -0.000013251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724451 RMS 0.000253501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813899 RMS 0.000123290 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.54D-05 DEPred=-4.86D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0390D-01 Trust test= 1.14D+00 RLast= 1.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00231 0.00239 0.00273 0.00279 Eigenvalues --- 0.00284 0.00310 0.00505 0.00638 0.00683 Eigenvalues --- 0.01066 0.01093 0.01221 0.01558 0.01627 Eigenvalues --- 0.01866 0.01964 0.02169 0.02597 0.02725 Eigenvalues --- 0.02780 0.02800 0.02845 0.02853 0.02873 Eigenvalues --- 0.02989 0.03359 0.03396 0.03397 0.03682 Eigenvalues --- 0.03834 0.03985 0.04026 0.04672 0.04724 Eigenvalues --- 0.04743 0.04752 0.05036 0.05181 0.05383 Eigenvalues --- 0.05402 0.05416 0.05419 0.05434 0.05455 Eigenvalues --- 0.05566 0.05625 0.05641 0.06019 0.06571 Eigenvalues --- 0.07004 0.07157 0.07854 0.08313 0.08390 Eigenvalues --- 0.08426 0.08456 0.08629 0.09414 0.09614 Eigenvalues --- 0.11816 0.12254 0.12280 0.12304 0.12882 Eigenvalues --- 0.13570 0.15762 0.15961 0.15991 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16072 0.16151 0.16247 0.16402 0.18525 Eigenvalues --- 0.19192 0.21314 0.21817 0.21896 0.21923 Eigenvalues --- 0.22024 0.23217 0.23359 0.23694 0.24333 Eigenvalues --- 0.24939 0.25021 0.25777 0.27229 0.27765 Eigenvalues --- 0.27965 0.28175 0.28405 0.28605 0.28744 Eigenvalues --- 0.28800 0.28818 0.29009 0.30254 0.30849 Eigenvalues --- 0.31068 0.31378 0.31789 0.31938 0.31947 Eigenvalues --- 0.31962 0.31971 0.31986 0.32011 0.32026 Eigenvalues --- 0.32034 0.32037 0.32043 0.32059 0.32091 Eigenvalues --- 0.32118 0.32132 0.32144 0.32149 0.32167 Eigenvalues --- 0.32187 0.32209 0.32214 0.32225 0.32249 Eigenvalues --- 0.32312 0.32357 0.33275 0.33325 0.33365 Eigenvalues --- 0.34294 0.38210 0.40417 0.46185 0.49346 Eigenvalues --- 0.52389 0.52919 0.53242 0.53813 0.55254 Eigenvalues --- 0.56206 0.56740 0.60800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.02284622D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53128 -0.43768 -0.20648 0.11288 Iteration 1 RMS(Cart)= 0.02964171 RMS(Int)= 0.00021670 Iteration 2 RMS(Cart)= 0.00043022 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87800 0.00012 0.00065 0.00115 0.00180 2.87980 R2 2.91810 -0.00024 -0.00046 -0.00092 -0.00138 2.91672 R3 2.87733 -0.00013 -0.00015 -0.00053 -0.00067 2.87666 R4 2.08664 -0.00002 -0.00001 0.00021 0.00019 2.08683 R5 2.66083 -0.00080 -0.00115 -0.00088 -0.00204 2.65880 R6 2.66070 -0.00073 -0.00098 -0.00028 -0.00126 2.65944 R7 2.64838 -0.00017 -0.00043 0.00033 -0.00010 2.64827 R8 2.58385 0.00008 -0.00024 -0.00028 -0.00052 2.58332 R9 2.63218 -0.00025 -0.00171 -0.00016 -0.00188 2.63030 R10 2.05212 0.00000 0.00042 -0.00010 0.00031 2.05243 R11 2.64516 -0.00011 -0.00071 0.00042 -0.00030 2.64486 R12 2.86015 -0.00001 -0.00041 0.00028 -0.00014 2.86001 R13 2.63768 -0.00021 -0.00147 -0.00003 -0.00150 2.63618 R14 2.05878 0.00009 0.00057 0.00001 0.00059 2.05937 R15 2.59963 -0.00024 -0.00010 -0.00012 -0.00022 2.59941 R16 1.83239 0.00002 -0.00006 0.00012 0.00006 1.83245 R17 2.91434 -0.00005 0.00008 -0.00017 -0.00009 2.91425 R18 2.07567 -0.00015 0.00000 -0.00048 -0.00048 2.07519 R19 2.07581 -0.00005 0.00014 -0.00005 0.00009 2.07590 R20 2.89710 0.00017 0.00045 0.00027 0.00071 2.89782 R21 2.07736 -0.00014 0.00009 -0.00038 -0.00030 2.07706 R22 2.07651 -0.00012 0.00002 -0.00027 -0.00025 2.07626 R23 2.89888 0.00007 0.00006 0.00017 0.00023 2.89911 R24 2.07988 -0.00011 0.00008 -0.00031 -0.00023 2.07965 R25 2.08025 -0.00014 0.00003 -0.00037 -0.00034 2.07991 R26 2.89506 0.00004 0.00015 0.00002 0.00017 2.89523 R27 2.07793 -0.00012 0.00010 -0.00030 -0.00020 2.07773 R28 2.07766 -0.00013 0.00005 -0.00034 -0.00028 2.07737 R29 2.07140 -0.00007 0.00014 -0.00017 -0.00004 2.07136 R30 2.07333 -0.00008 0.00009 -0.00020 -0.00012 2.07321 R31 2.07351 -0.00010 0.00010 -0.00026 -0.00017 2.07334 R32 2.75549 -0.00081 -0.00019 -0.00105 -0.00124 2.75425 R33 2.89181 -0.00005 -0.00013 -0.00002 -0.00015 2.89166 R34 2.89984 0.00004 0.00052 -0.00052 0.00000 2.89984 R35 2.91022 -0.00025 -0.00064 -0.00132 -0.00196 2.90826 R36 2.06779 -0.00003 -0.00001 0.00019 0.00018 2.06797 R37 2.06860 -0.00005 0.00019 -0.00019 0.00000 2.06861 R38 2.06954 -0.00006 0.00037 -0.00040 -0.00003 2.06951 R39 2.07068 -0.00007 0.00010 -0.00010 0.00001 2.07069 R40 2.06678 0.00004 0.00036 0.00005 0.00041 2.06720 R41 2.06899 -0.00001 0.00015 -0.00003 0.00012 2.06911 R42 2.90016 0.00009 0.00066 -0.00027 0.00039 2.90056 R43 2.07928 -0.00004 -0.00014 0.00028 0.00014 2.07941 R44 2.90832 0.00010 -0.00049 0.00015 -0.00034 2.90797 R45 2.07589 -0.00005 -0.00006 0.00018 0.00012 2.07601 R46 2.07090 -0.00009 0.00022 -0.00039 -0.00017 2.07074 R47 2.86149 0.00022 0.00042 0.00039 0.00081 2.86230 R48 2.08314 -0.00009 0.00016 -0.00030 -0.00014 2.08300 R49 2.07944 -0.00018 -0.00007 -0.00037 -0.00044 2.07900 R50 2.53205 0.00005 0.00029 -0.00007 0.00022 2.53227 R51 2.84966 -0.00001 0.00008 -0.00006 0.00001 2.84968 R52 2.04900 0.00009 0.00036 -0.00020 0.00015 2.04915 R53 2.07789 -0.00010 0.00007 -0.00023 -0.00015 2.07774 R54 2.07827 -0.00009 0.00008 -0.00027 -0.00019 2.07808 R55 2.06849 -0.00004 0.00007 -0.00008 -0.00002 2.06848 A1 1.92268 -0.00002 -0.00072 -0.00025 -0.00096 1.92172 A2 2.01941 -0.00017 0.00026 -0.00075 -0.00048 2.01893 A3 1.87275 0.00002 0.00003 0.00069 0.00072 1.87347 A4 1.88966 0.00015 0.00054 -0.00051 0.00002 1.88969 A5 1.88593 0.00004 0.00041 0.00081 0.00122 1.88714 A6 1.86871 -0.00001 -0.00050 0.00015 -0.00035 1.86836 A7 2.09762 -0.00003 -0.00071 -0.00007 -0.00080 2.09682 A8 2.15913 -0.00064 -0.00035 -0.00088 -0.00125 2.15788 A9 2.02426 0.00067 0.00134 0.00124 0.00257 2.02683 A10 2.13041 -0.00036 -0.00162 -0.00061 -0.00222 2.12818 A11 2.14716 -0.00004 0.00153 -0.00018 0.00134 2.14850 A12 2.00562 0.00040 0.00009 0.00079 0.00088 2.00650 A13 2.10430 0.00005 0.00109 -0.00003 0.00107 2.10536 A14 2.06076 0.00009 -0.00041 0.00057 0.00016 2.06092 A15 2.11785 -0.00014 -0.00069 -0.00050 -0.00118 2.11666 A16 2.06659 -0.00002 -0.00046 0.00011 -0.00036 2.06623 A17 2.11021 0.00005 0.00058 0.00037 0.00095 2.11116 A18 2.10629 -0.00002 -0.00011 -0.00049 -0.00060 2.10570 A19 2.10418 -0.00003 0.00040 0.00003 0.00043 2.10461 A20 2.09481 0.00000 -0.00018 -0.00018 -0.00036 2.09445 A21 2.08407 0.00003 -0.00024 0.00017 -0.00006 2.08401 A22 2.13234 -0.00031 -0.00072 -0.00073 -0.00145 2.13089 A23 2.04974 -0.00011 0.00082 -0.00011 0.00071 2.05044 A24 2.10099 0.00042 -0.00011 0.00083 0.00071 2.10170 A25 1.88907 -0.00004 -0.00100 0.00051 -0.00049 1.88859 A26 1.97367 -0.00014 -0.00077 -0.00094 -0.00171 1.97197 A27 1.91350 -0.00001 -0.00048 0.00002 -0.00046 1.91304 A28 1.91355 0.00002 0.00008 0.00015 0.00023 1.91378 A29 1.90116 0.00009 0.00070 0.00029 0.00100 1.90216 A30 1.90036 0.00007 0.00041 0.00014 0.00055 1.90091 A31 1.85796 -0.00001 0.00012 0.00041 0.00052 1.85848 A32 1.97433 0.00015 0.00017 0.00070 0.00086 1.97520 A33 1.90269 -0.00006 -0.00002 -0.00041 -0.00043 1.90226 A34 1.90280 -0.00005 -0.00030 -0.00040 -0.00070 1.90210 A35 1.91394 -0.00005 -0.00025 -0.00013 -0.00038 1.91357 A36 1.91568 -0.00006 -0.00013 -0.00017 -0.00029 1.91539 A37 1.85021 0.00006 0.00056 0.00038 0.00094 1.85115 A38 1.98077 -0.00003 0.00008 -0.00046 -0.00039 1.98039 A39 1.90849 0.00003 -0.00006 0.00032 0.00026 1.90874 A40 1.90886 -0.00002 -0.00017 -0.00026 -0.00043 1.90843 A41 1.90706 -0.00002 -0.00023 -0.00014 -0.00037 1.90669 A42 1.90595 0.00002 -0.00013 0.00010 -0.00003 1.90592 A43 1.84800 0.00003 0.00055 0.00052 0.00107 1.84907 A44 1.97701 -0.00003 -0.00003 -0.00017 -0.00021 1.97681 A45 1.90552 0.00001 -0.00004 0.00013 0.00009 1.90561 A46 1.90627 0.00001 0.00010 -0.00006 0.00004 1.90632 A47 1.91040 -0.00001 -0.00036 0.00001 -0.00035 1.91004 A48 1.91096 0.00000 -0.00011 -0.00017 -0.00027 1.91068 A49 1.84932 0.00002 0.00047 0.00029 0.00076 1.85008 A50 1.94497 0.00000 -0.00004 -0.00012 -0.00016 1.94481 A51 1.94095 0.00001 0.00026 0.00003 0.00029 1.94124 A52 1.94019 0.00003 0.00005 0.00016 0.00021 1.94040 A53 1.87935 -0.00002 -0.00025 -0.00009 -0.00034 1.87901 A54 1.87945 -0.00002 -0.00018 -0.00010 -0.00028 1.87917 A55 1.87582 0.00000 0.00015 0.00011 0.00026 1.87608 A56 2.07148 0.00015 0.00047 0.00020 0.00064 2.07212 A57 1.80283 0.00005 -0.00072 0.00290 0.00218 1.80501 A58 1.89708 0.00002 -0.00102 -0.00024 -0.00127 1.89581 A59 1.86656 0.00004 0.00053 0.00086 0.00139 1.86795 A60 1.92991 -0.00001 0.00002 -0.00054 -0.00053 1.92938 A61 1.95904 0.00002 0.00007 -0.00006 0.00000 1.95904 A62 1.99597 -0.00010 0.00092 -0.00231 -0.00139 1.99458 A63 1.94206 -0.00001 -0.00059 0.00058 -0.00001 1.94205 A64 1.91055 0.00004 0.00021 -0.00008 0.00013 1.91068 A65 1.93332 0.00015 0.00168 -0.00006 0.00163 1.93494 A66 1.88934 -0.00003 -0.00071 0.00001 -0.00071 1.88863 A67 1.89854 -0.00008 -0.00038 -0.00041 -0.00080 1.89774 A68 1.88873 -0.00008 -0.00026 -0.00005 -0.00031 1.88842 A69 1.93145 0.00016 0.00144 0.00049 0.00193 1.93338 A70 1.94854 0.00005 0.00044 -0.00054 -0.00010 1.94844 A71 1.91797 -0.00002 0.00022 -0.00014 0.00007 1.91805 A72 1.89019 -0.00011 -0.00050 -0.00039 -0.00089 1.88930 A73 1.89001 -0.00006 -0.00080 0.00026 -0.00054 1.88947 A74 1.88403 -0.00002 -0.00090 0.00034 -0.00056 1.88347 A75 1.95030 -0.00007 0.00073 -0.00088 -0.00014 1.95016 A76 1.89575 -0.00002 0.00150 -0.00128 0.00022 1.89597 A77 1.86438 0.00002 -0.00123 0.00124 0.00002 1.86440 A78 2.03770 0.00012 0.00042 -0.00041 0.00000 2.03770 A79 1.82924 -0.00002 -0.00042 0.00111 0.00068 1.82993 A80 1.87650 -0.00003 -0.00138 0.00057 -0.00081 1.87569 A81 1.91800 -0.00005 -0.00059 -0.00079 -0.00139 1.91660 A82 1.91116 0.00004 0.00002 0.00058 0.00061 1.91177 A83 1.94605 0.00000 0.00084 -0.00060 0.00024 1.94629 A84 1.91457 0.00000 -0.00032 0.00061 0.00029 1.91486 A85 1.90903 0.00005 0.00038 0.00038 0.00076 1.90978 A86 1.86425 -0.00004 -0.00033 -0.00013 -0.00046 1.86379 A87 1.98319 0.00000 -0.00060 -0.00049 -0.00111 1.98208 A88 1.91520 0.00000 -0.00061 -0.00040 -0.00101 1.91419 A89 1.91848 -0.00003 0.00022 0.00054 0.00077 1.91925 A90 1.89584 -0.00004 0.00051 -0.00108 -0.00057 1.89527 A91 1.91207 0.00003 -0.00011 0.00103 0.00093 1.91300 A92 1.83291 0.00004 0.00069 0.00046 0.00115 1.83406 A93 2.13801 -0.00007 -0.00003 -0.00032 -0.00035 2.13766 A94 2.01946 -0.00004 0.00010 -0.00005 0.00005 2.01951 A95 2.12567 0.00010 -0.00009 0.00039 0.00031 2.12598 A96 2.15459 -0.00005 0.00081 -0.00027 0.00054 2.15513 A97 2.04315 0.00017 0.00004 0.00062 0.00066 2.04381 A98 2.08506 -0.00012 -0.00085 -0.00042 -0.00127 2.08379 A99 1.94241 -0.00001 -0.00038 0.00019 -0.00019 1.94222 A100 1.94048 0.00002 -0.00008 0.00009 0.00001 1.94049 A101 1.94994 -0.00001 0.00026 -0.00023 0.00003 1.94997 A102 1.85617 0.00003 0.00066 0.00006 0.00072 1.85689 A103 1.88594 -0.00002 -0.00015 -0.00015 -0.00030 1.88564 A104 1.88510 -0.00002 -0.00029 0.00005 -0.00025 1.88485 D1 0.23867 -0.00002 -0.00052 -0.00234 -0.00285 0.23582 D2 -2.97683 0.00010 0.00405 0.00268 0.00673 -2.97010 D3 2.38867 0.00005 -0.00019 -0.00379 -0.00397 2.38470 D4 -0.82683 0.00017 0.00439 0.00123 0.00562 -0.82121 D5 -1.81033 -0.00006 -0.00063 -0.00357 -0.00420 -1.81453 D6 1.25735 0.00006 0.00394 0.00145 0.00539 1.26274 D7 -0.78977 0.00005 -0.00163 -0.00056 -0.00218 -0.79195 D8 -3.06255 -0.00004 -0.00396 0.00171 -0.00225 -3.06480 D9 1.20132 0.00000 -0.00246 0.00103 -0.00143 1.19990 D10 -3.01381 0.00017 -0.00185 0.00093 -0.00091 -3.01473 D11 0.99659 0.00009 -0.00418 0.00320 -0.00098 0.99561 D12 -1.02272 0.00012 -0.00268 0.00252 -0.00016 -1.02288 D13 1.25104 0.00008 -0.00176 0.00061 -0.00115 1.24990 D14 -1.02173 0.00000 -0.00409 0.00287 -0.00121 -1.02295 D15 -3.04105 0.00004 -0.00259 0.00219 -0.00039 -3.04144 D16 -2.62469 -0.00004 0.00416 -0.00135 0.00282 -2.62187 D17 0.54707 -0.00005 0.00386 0.00143 0.00529 0.55236 D18 -0.45741 -0.00007 0.00383 -0.00263 0.00121 -0.45620 D19 2.71434 -0.00008 0.00353 0.00014 0.00368 2.71802 D20 1.57211 0.00005 0.00433 -0.00187 0.00246 1.57457 D21 -1.53933 0.00004 0.00402 0.00090 0.00493 -1.53439 D22 -3.11545 0.00006 0.00373 0.00490 0.00863 -3.10683 D23 0.02490 0.00011 0.00526 0.00609 0.01135 0.03625 D24 0.09452 0.00000 -0.00045 0.00033 -0.00012 0.09441 D25 -3.04831 0.00005 0.00108 0.00152 0.00261 -3.04570 D26 3.11779 -0.00005 -0.00338 -0.00352 -0.00691 3.11088 D27 -0.04045 -0.00002 -0.00420 -0.00460 -0.00880 -0.04926 D28 -0.09487 0.00004 0.00094 0.00126 0.00220 -0.09267 D29 3.03008 0.00007 0.00012 0.00019 0.00030 3.03038 D30 -0.03693 0.00002 0.00018 -0.00037 -0.00019 -0.03712 D31 3.12989 -0.00003 -0.00005 -0.00209 -0.00214 3.12775 D32 3.10581 -0.00002 -0.00124 -0.00147 -0.00271 3.10310 D33 -0.01056 -0.00008 -0.00147 -0.00319 -0.00466 -0.01521 D34 0.29844 -0.00009 -0.00823 -0.00619 -0.01443 0.28402 D35 -2.84431 -0.00004 -0.00680 -0.00508 -0.01188 -2.85618 D36 -0.02533 -0.00002 -0.00031 -0.00106 -0.00136 -0.02669 D37 3.10146 -0.00002 -0.00023 -0.00148 -0.00171 3.09975 D38 3.09019 0.00004 -0.00007 0.00074 0.00068 3.09087 D39 -0.06620 0.00004 0.00001 0.00032 0.00033 -0.06587 D40 0.02511 0.00006 0.00082 0.00261 0.00343 0.02854 D41 -3.09899 0.00000 0.00115 0.00128 0.00242 -3.09656 D42 -3.10172 0.00006 0.00074 0.00302 0.00377 -3.09796 D43 0.05737 -0.00001 0.00107 0.00170 0.00276 0.06013 D44 -1.49715 -0.00010 -0.01674 -0.02458 -0.04132 -1.53847 D45 0.62807 -0.00009 -0.01671 -0.02482 -0.04154 0.58653 D46 2.66183 -0.00010 -0.01680 -0.02423 -0.04103 2.62079 D47 1.62931 -0.00010 -0.01667 -0.02500 -0.04168 1.58764 D48 -2.52866 -0.00009 -0.01664 -0.02525 -0.04189 -2.57055 D49 -0.49490 -0.00010 -0.01673 -0.02466 -0.04139 -0.53629 D50 0.03753 -0.00010 -0.00123 -0.00284 -0.00408 0.03345 D51 -3.08694 -0.00012 -0.00040 -0.00172 -0.00212 -3.08907 D52 -3.12146 -0.00004 -0.00155 -0.00152 -0.00308 -3.12454 D53 0.03726 -0.00006 -0.00072 -0.00041 -0.00113 0.03613 D54 -3.12856 -0.00008 -0.00947 -0.00634 -0.01580 3.13882 D55 -0.00330 -0.00006 -0.01027 -0.00741 -0.01769 -0.02099 D56 -3.13842 0.00000 0.00361 0.00194 0.00556 -3.13286 D57 -1.00417 0.00000 0.00339 0.00196 0.00535 -0.99882 D58 1.00822 0.00001 0.00388 0.00197 0.00585 1.01407 D59 1.01264 0.00005 0.00424 0.00233 0.00657 1.01921 D60 -3.13630 0.00005 0.00402 0.00235 0.00636 -3.12993 D61 -1.12391 0.00006 0.00451 0.00236 0.00687 -1.11704 D62 -1.00681 -0.00002 0.00349 0.00161 0.00510 -1.00170 D63 1.12744 -0.00002 0.00327 0.00162 0.00489 1.13233 D64 3.13983 -0.00001 0.00376 0.00164 0.00540 -3.13796 D65 3.12957 0.00002 0.00161 0.00420 0.00582 3.13539 D66 -1.01958 -0.00001 0.00133 0.00393 0.00526 -1.01432 D67 0.99671 0.00004 0.00186 0.00458 0.00644 1.00315 D68 1.00162 0.00003 0.00171 0.00434 0.00605 1.00768 D69 3.13565 0.00000 0.00143 0.00407 0.00550 3.14115 D70 -1.13124 0.00004 0.00196 0.00472 0.00668 -1.12456 D71 -1.02426 0.00002 0.00125 0.00405 0.00530 -1.01896 D72 1.10977 -0.00001 0.00097 0.00378 0.00475 1.11452 D73 3.12606 0.00003 0.00150 0.00443 0.00593 3.13198 D74 -3.13704 0.00001 -0.00034 0.00009 -0.00024 -3.13728 D75 -1.00347 -0.00001 -0.00085 0.00008 -0.00077 -1.00424 D76 1.01131 0.00003 -0.00025 0.00047 0.00022 1.01153 D77 1.01133 0.00001 -0.00015 0.00011 -0.00004 1.01129 D78 -3.13829 -0.00001 -0.00066 0.00010 -0.00056 -3.13885 D79 -1.12351 0.00003 -0.00006 0.00048 0.00042 -1.12309 D80 -1.00255 -0.00003 -0.00060 -0.00049 -0.00109 -1.00364 D81 1.13101 -0.00004 -0.00112 -0.00050 -0.00161 1.12940 D82 -3.13739 -0.00001 -0.00051 -0.00012 -0.00063 -3.13802 D83 3.13776 0.00001 -0.00116 0.00113 -0.00004 3.13772 D84 -1.04834 -0.00001 -0.00133 0.00095 -0.00038 -1.04872 D85 1.04106 0.00001 -0.00094 0.00123 0.00029 1.04134 D86 1.00691 0.00001 -0.00082 0.00107 0.00024 1.00715 D87 3.10399 0.00000 -0.00099 0.00089 -0.00010 3.10389 D88 -1.08979 0.00002 -0.00060 0.00117 0.00056 -1.08922 D89 -1.01320 -0.00001 -0.00113 0.00081 -0.00032 -1.01352 D90 1.08389 -0.00002 -0.00130 0.00064 -0.00066 1.08322 D91 -3.10990 0.00000 -0.00091 0.00091 0.00000 -3.10990 D92 -2.89775 -0.00005 0.00613 0.00033 0.00645 -2.89130 D93 1.33530 -0.00007 0.00693 -0.00041 0.00652 1.34182 D94 -0.82785 0.00001 0.00610 0.00201 0.00810 -0.81975 D95 -3.00463 0.00001 0.00354 -0.00297 0.00056 -3.00407 D96 -0.91708 -0.00001 0.00242 -0.00265 -0.00023 -0.91732 D97 1.16428 0.00001 0.00327 -0.00280 0.00047 1.16475 D98 -0.97769 0.00006 0.00197 -0.00195 0.00002 -0.97767 D99 1.10986 0.00004 0.00085 -0.00163 -0.00078 1.10908 D100 -3.09197 0.00006 0.00171 -0.00178 -0.00007 -3.09204 D101 1.27407 -0.00007 0.00329 -0.00558 -0.00229 1.27178 D102 -2.92156 -0.00009 0.00217 -0.00526 -0.00309 -2.92465 D103 -0.84020 -0.00007 0.00302 -0.00541 -0.00238 -0.84259 D104 -3.12412 0.00001 -0.00103 -0.00481 -0.00584 -3.12995 D105 -1.01734 0.00001 -0.00038 -0.00533 -0.00571 -1.02305 D106 1.07257 -0.00001 -0.00108 -0.00535 -0.00643 1.06615 D107 1.19163 -0.00006 0.00039 -0.00784 -0.00746 1.18417 D108 -2.98478 -0.00006 0.00103 -0.00836 -0.00733 -2.99212 D109 -0.89487 -0.00007 0.00033 -0.00838 -0.00805 -0.90292 D110 -1.04009 0.00001 -0.00048 -0.00538 -0.00586 -1.04595 D111 1.06668 0.00001 0.00016 -0.00589 -0.00573 1.06095 D112 -3.12659 0.00000 -0.00054 -0.00591 -0.00645 -3.13304 D113 1.07896 -0.00003 -0.00069 0.00122 0.00053 1.07949 D114 -3.00735 -0.00003 0.00245 -0.00174 0.00071 -3.00665 D115 -0.93377 -0.00001 0.00064 -0.00045 0.00018 -0.93358 D116 3.04426 0.00006 -0.00122 0.00514 0.00392 3.04817 D117 -1.04206 0.00006 0.00192 0.00218 0.00410 -1.03796 D118 1.03153 0.00008 0.00011 0.00346 0.00358 1.03510 D119 -1.02213 -0.00002 -0.00035 0.00235 0.00201 -1.02012 D120 1.17474 -0.00002 0.00280 -0.00060 0.00219 1.17693 D121 -3.03485 0.00000 0.00098 0.00068 0.00166 -3.03319 D122 -1.13484 0.00002 -0.00030 -0.00283 -0.00313 -1.13797 D123 0.96926 0.00001 -0.00105 -0.00221 -0.00326 0.96601 D124 3.02858 -0.00001 -0.00093 -0.00237 -0.00329 3.02528 D125 2.92451 0.00004 -0.00298 -0.00014 -0.00313 2.92139 D126 -1.25456 0.00004 -0.00374 0.00048 -0.00326 -1.25782 D127 0.80475 0.00002 -0.00362 0.00032 -0.00329 0.80146 D128 0.87661 0.00002 -0.00169 -0.00172 -0.00341 0.87320 D129 2.98072 0.00001 -0.00244 -0.00110 -0.00354 2.97717 D130 -1.24316 -0.00001 -0.00232 -0.00126 -0.00358 -1.24674 D131 0.67288 -0.00001 0.00467 0.00160 0.00627 0.67915 D132 -1.45327 0.00004 0.00487 0.00364 0.00852 -1.44475 D133 2.82259 0.00001 0.00426 0.00301 0.00727 2.82986 D134 -1.42917 -0.00003 0.00522 0.00100 0.00621 -1.42296 D135 2.72787 0.00002 0.00542 0.00304 0.00846 2.73633 D136 0.72054 0.00000 0.00480 0.00241 0.00721 0.72775 D137 2.81466 -0.00001 0.00558 0.00059 0.00617 2.82082 D138 0.68851 0.00004 0.00579 0.00262 0.00841 0.69692 D139 -1.31882 0.00002 0.00517 0.00200 0.00717 -1.31165 D140 -0.11884 -0.00003 -0.00610 -0.00097 -0.00706 -0.12590 D141 3.03298 -0.00002 -0.00442 -0.00313 -0.00754 3.02544 D142 2.01803 -0.00006 -0.00691 -0.00261 -0.00952 2.00851 D143 -1.11333 -0.00005 -0.00523 -0.00477 -0.01000 -1.12333 D144 -2.27206 -0.00002 -0.00587 -0.00211 -0.00797 -2.28003 D145 0.87977 -0.00001 -0.00419 -0.00426 -0.00845 0.87131 D146 0.01333 0.00002 0.00149 0.00149 0.00298 0.01631 D147 3.12408 0.00003 0.00181 -0.00133 0.00049 3.12456 D148 -3.13911 0.00001 -0.00029 0.00377 0.00349 -3.13562 D149 -0.02836 0.00003 0.00003 0.00095 0.00099 -0.02737 D150 -1.06417 -0.00002 -0.00341 0.00145 -0.00196 -1.06613 D151 1.00165 0.00002 -0.00288 0.00170 -0.00118 1.00047 D152 3.10912 0.00001 -0.00313 0.00167 -0.00147 3.10766 D153 2.08758 -0.00001 -0.00174 -0.00069 -0.00243 2.08515 D154 -2.12979 0.00003 -0.00121 -0.00044 -0.00165 -2.13144 D155 -0.02232 0.00002 -0.00147 -0.00047 -0.00194 -0.02425 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.128088 0.001800 NO RMS Displacement 0.029556 0.001200 NO Predicted change in Energy=-2.505023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265705 -0.401924 0.491084 2 6 0 -0.764217 -0.215988 0.673603 3 6 0 -0.144234 0.976338 0.257001 4 6 0 1.239054 1.170979 0.369096 5 6 0 2.048228 0.195046 0.943699 6 6 0 1.442434 -0.967356 1.434330 7 6 0 0.064963 -1.153806 1.316639 8 8 0 -0.535437 -2.268439 1.854454 9 1 0 0.153515 -2.818854 2.257799 10 1 0 2.045385 -1.729724 1.927126 11 6 0 3.549133 0.373951 1.019965 12 6 0 4.281754 -0.143054 -0.234712 13 6 0 5.803977 0.025042 -0.156744 14 6 0 6.540443 -0.495061 -1.397994 15 6 0 8.061253 -0.330310 -1.312570 16 1 0 8.556811 -0.714507 -2.211618 17 1 0 8.340944 0.724920 -1.203578 18 1 0 8.470631 -0.870767 -0.449964 19 1 0 6.295122 -1.556666 -1.545254 20 1 0 6.164450 0.029153 -2.288098 21 1 0 6.046606 1.088387 -0.010007 22 1 0 6.183298 -0.497424 0.734637 23 1 0 4.034277 -1.203824 -0.381752 24 1 0 3.894799 0.384572 -1.117341 25 1 0 3.786942 1.436856 1.159959 26 1 0 3.939469 -0.151592 1.902116 27 1 0 1.653417 2.110713 0.015800 28 8 0 -0.832942 2.027134 -0.281788 29 6 0 -2.279648 2.077205 -0.112083 30 6 0 -2.719472 3.137120 -1.124332 31 1 0 -3.780265 3.380033 -1.009209 32 1 0 -2.140035 4.052766 -0.969002 33 1 0 -2.546744 2.792830 -2.149494 34 6 0 -2.589550 2.537466 1.318616 35 1 0 -3.671341 2.576287 1.488659 36 1 0 -2.149747 1.866581 2.062345 37 1 0 -2.180013 3.539243 1.484709 38 6 0 -2.822673 0.679583 -0.458866 39 6 0 -4.348512 0.529694 -0.531624 40 6 0 -4.709877 -0.815089 -1.186593 41 6 0 -3.801873 -1.954159 -0.771549 42 6 0 -2.703303 -1.764377 -0.028057 43 1 0 -2.097381 -2.618342 0.253812 44 6 0 -4.204449 -3.322896 -1.259921 45 1 0 -5.194208 -3.608543 -0.875652 46 1 0 -4.278474 -3.347517 -2.356821 47 1 0 -3.486985 -4.090124 -0.952129 48 1 0 -4.670348 -0.716043 -2.283698 49 1 0 -5.754723 -1.074524 -0.960018 50 1 0 -4.770697 0.573672 0.481638 51 1 0 -4.805889 1.346769 -1.100786 52 1 0 -2.421226 0.461510 -1.459924 53 1 0 -2.736915 -0.265829 1.480489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4362275 0.1114412 0.1004211 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.5174476169 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009316 0.000042 -0.002254 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759219581 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007174 -0.000030073 -0.000091963 2 6 0.000226114 0.000053731 0.000004629 3 6 -0.000215198 0.000050208 0.000050852 4 6 0.000588790 0.000232667 -0.000005993 5 6 -0.000058919 -0.000063062 0.000115096 6 6 -0.000321879 -0.000070419 0.000318697 7 6 -0.000376697 0.000000533 -0.000324511 8 8 0.000243410 -0.000109593 -0.000058123 9 1 -0.000018423 0.000046692 -0.000006703 10 1 0.000054531 0.000018858 -0.000020790 11 6 0.000033871 0.000042284 0.000100969 12 6 -0.000092832 -0.000027339 -0.000008451 13 6 0.000023176 0.000091574 0.000038005 14 6 -0.000002234 -0.000104715 -0.000044290 15 6 -0.000014870 -0.000006151 0.000054446 16 1 0.000006086 0.000040485 -0.000008788 17 1 -0.000032640 0.000001254 -0.000030643 18 1 0.000040800 -0.000024298 -0.000005371 19 1 0.000060518 0.000032738 0.000005566 20 1 -0.000046791 0.000032706 0.000012649 21 1 -0.000049543 -0.000021510 -0.000004052 22 1 0.000044412 -0.000028747 -0.000016021 23 1 0.000056654 0.000026700 0.000026254 24 1 -0.000048630 0.000016118 0.000005060 25 1 -0.000024538 -0.000096885 -0.000030711 26 1 0.000035703 0.000040644 -0.000021688 27 1 -0.000084060 -0.000072581 0.000009780 28 8 0.000081744 -0.000043842 -0.000859526 29 6 0.000128765 -0.000104381 0.000848856 30 6 0.000058057 0.000107902 0.000061677 31 1 -0.000055992 -0.000042939 0.000071716 32 1 0.000015493 -0.000035656 -0.000019010 33 1 -0.000033321 0.000024516 0.000016531 34 6 -0.000098727 0.000237971 -0.000091478 35 1 0.000007092 -0.000047939 0.000055791 36 1 0.000099641 -0.000000598 -0.000052903 37 1 -0.000007695 -0.000049918 -0.000006211 38 6 0.000055286 0.000082907 -0.000129479 39 6 -0.000002140 0.000050993 -0.000038948 40 6 -0.000010751 -0.000048440 -0.000125845 41 6 -0.000154827 0.000092770 -0.000025522 42 6 -0.000175306 0.000010000 0.000170940 43 1 0.000020410 -0.000083715 0.000002071 44 6 0.000084369 -0.000056579 -0.000000504 45 1 0.000036941 -0.000030472 0.000043413 46 1 -0.000048456 0.000008994 -0.000017546 47 1 0.000006619 0.000027061 -0.000003067 48 1 -0.000040286 0.000014237 -0.000014896 49 1 0.000020794 -0.000019494 0.000077098 50 1 0.000054522 -0.000046324 0.000027100 51 1 -0.000069072 -0.000028296 0.000002175 52 1 -0.000028238 0.000029569 -0.000038491 53 1 0.000021090 -0.000120147 -0.000017845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859526 RMS 0.000137548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610809 RMS 0.000074890 Search for a local minimum. Step number 7 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.25D-05 DEPred=-2.51D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.4270D+00 3.5895D-01 Trust test= 1.30D+00 RLast= 1.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00231 0.00232 0.00274 0.00280 Eigenvalues --- 0.00283 0.00310 0.00496 0.00633 0.00674 Eigenvalues --- 0.01037 0.01095 0.01210 0.01567 0.01666 Eigenvalues --- 0.01878 0.01968 0.02165 0.02596 0.02731 Eigenvalues --- 0.02762 0.02825 0.02834 0.02852 0.02870 Eigenvalues --- 0.02973 0.03363 0.03395 0.03400 0.03691 Eigenvalues --- 0.03852 0.03989 0.04008 0.04714 0.04724 Eigenvalues --- 0.04749 0.04754 0.05071 0.05178 0.05380 Eigenvalues --- 0.05398 0.05414 0.05416 0.05437 0.05454 Eigenvalues --- 0.05563 0.05630 0.05648 0.06019 0.06657 Eigenvalues --- 0.07006 0.07157 0.07846 0.08322 0.08396 Eigenvalues --- 0.08425 0.08450 0.08632 0.09402 0.09606 Eigenvalues --- 0.11806 0.12260 0.12277 0.12295 0.12876 Eigenvalues --- 0.13561 0.15576 0.15984 0.15993 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16039 Eigenvalues --- 0.16091 0.16127 0.16314 0.16514 0.18535 Eigenvalues --- 0.19202 0.21325 0.21669 0.21897 0.21933 Eigenvalues --- 0.22028 0.23233 0.23689 0.23966 0.24029 Eigenvalues --- 0.24912 0.25041 0.25781 0.27201 0.27762 Eigenvalues --- 0.28031 0.28156 0.28252 0.28505 0.28777 Eigenvalues --- 0.28802 0.28820 0.29011 0.30344 0.30867 Eigenvalues --- 0.31090 0.31380 0.31796 0.31939 0.31947 Eigenvalues --- 0.31962 0.31971 0.31985 0.32010 0.32022 Eigenvalues --- 0.32035 0.32039 0.32042 0.32066 0.32096 Eigenvalues --- 0.32120 0.32132 0.32143 0.32149 0.32168 Eigenvalues --- 0.32191 0.32214 0.32216 0.32226 0.32255 Eigenvalues --- 0.32363 0.32387 0.33283 0.33294 0.33423 Eigenvalues --- 0.33871 0.37625 0.39642 0.46039 0.49061 Eigenvalues --- 0.51800 0.52672 0.53243 0.53814 0.54995 Eigenvalues --- 0.56154 0.56706 0.65982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.41977849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13221 -0.10188 -0.08341 -0.00924 0.06231 Iteration 1 RMS(Cart)= 0.01036747 RMS(Int)= 0.00003289 Iteration 2 RMS(Cart)= 0.00005906 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87980 -0.00008 0.00042 -0.00008 0.00034 2.88014 R2 2.91672 0.00001 -0.00024 0.00024 0.00002 2.91674 R3 2.87666 0.00005 -0.00008 -0.00006 -0.00014 2.87652 R4 2.08683 -0.00011 -0.00008 -0.00019 -0.00027 2.08656 R5 2.65880 -0.00005 -0.00069 -0.00011 -0.00080 2.65800 R6 2.65944 0.00004 -0.00067 0.00036 -0.00030 2.65914 R7 2.64827 0.00016 -0.00040 0.00043 0.00004 2.64831 R8 2.58332 0.00016 0.00015 -0.00006 0.00008 2.58340 R9 2.63030 0.00044 -0.00018 0.00041 0.00023 2.63053 R10 2.05243 -0.00008 0.00004 -0.00013 -0.00009 2.05234 R11 2.64486 0.00030 -0.00029 0.00055 0.00025 2.64511 R12 2.86001 0.00007 -0.00005 0.00024 0.00019 2.86020 R13 2.63618 0.00032 -0.00014 0.00025 0.00011 2.63629 R14 2.05937 -0.00006 0.00016 -0.00016 0.00000 2.05937 R15 2.59941 -0.00017 -0.00028 -0.00014 -0.00042 2.59899 R16 1.83245 0.00001 0.00002 0.00002 0.00004 1.83249 R17 2.91425 -0.00001 -0.00008 0.00002 -0.00005 2.91420 R18 2.07519 -0.00008 -0.00016 -0.00011 -0.00027 2.07492 R19 2.07590 -0.00002 -0.00010 0.00013 0.00003 2.07593 R20 2.89782 0.00000 0.00033 -0.00019 0.00014 2.89796 R21 2.07706 -0.00007 -0.00018 0.00000 -0.00018 2.07688 R22 2.07626 -0.00005 -0.00017 0.00005 -0.00012 2.07613 R23 2.89911 0.00003 0.00011 0.00005 0.00017 2.89927 R24 2.07965 -0.00005 -0.00015 0.00001 -0.00014 2.07951 R25 2.07991 -0.00005 -0.00019 0.00003 -0.00016 2.07975 R26 2.89523 0.00001 0.00009 -0.00002 0.00007 2.89530 R27 2.07773 -0.00006 -0.00017 0.00001 -0.00016 2.07757 R28 2.07737 -0.00006 -0.00017 0.00002 -0.00016 2.07722 R29 2.07136 -0.00004 -0.00008 0.00004 -0.00004 2.07132 R30 2.07321 -0.00004 -0.00010 0.00004 -0.00007 2.07314 R31 2.07334 -0.00005 -0.00012 0.00002 -0.00009 2.07325 R32 2.75425 -0.00061 -0.00124 -0.00072 -0.00196 2.75229 R33 2.89166 -0.00006 -0.00011 -0.00009 -0.00020 2.89145 R34 2.89984 0.00015 0.00024 0.00036 0.00060 2.90044 R35 2.90826 0.00026 -0.00018 0.00093 0.00076 2.90902 R36 2.06797 -0.00009 -0.00011 -0.00008 -0.00019 2.06778 R37 2.06861 -0.00002 -0.00003 0.00008 0.00004 2.06865 R38 2.06951 -0.00003 0.00000 0.00000 0.00000 2.06951 R39 2.07069 -0.00007 -0.00012 -0.00002 -0.00014 2.07055 R40 2.06720 -0.00011 0.00006 -0.00026 -0.00020 2.06700 R41 2.06911 -0.00003 0.00000 0.00001 0.00000 2.06911 R42 2.90056 0.00005 0.00016 0.00014 0.00030 2.90086 R43 2.07941 -0.00004 -0.00014 0.00008 -0.00006 2.07936 R44 2.90797 0.00010 0.00025 0.00023 0.00048 2.90845 R45 2.07601 -0.00007 -0.00013 0.00000 -0.00013 2.07588 R46 2.07074 -0.00006 -0.00006 -0.00007 -0.00013 2.07061 R47 2.86230 0.00007 0.00042 0.00002 0.00043 2.86274 R48 2.08300 -0.00003 -0.00010 0.00004 -0.00007 2.08293 R49 2.07900 -0.00008 -0.00025 -0.00002 -0.00027 2.07873 R50 2.53227 0.00001 0.00011 -0.00008 0.00002 2.53229 R51 2.84968 -0.00003 -0.00001 -0.00007 -0.00009 2.84959 R52 2.04915 0.00000 0.00007 -0.00004 0.00003 2.04918 R53 2.07774 -0.00006 -0.00012 -0.00003 -0.00015 2.07759 R54 2.07808 -0.00003 -0.00011 0.00006 -0.00005 2.07802 R55 2.06848 -0.00001 -0.00006 0.00010 0.00004 2.06851 A1 1.92172 -0.00004 0.00042 0.00028 0.00072 1.92244 A2 2.01893 -0.00011 0.00001 -0.00036 -0.00037 2.01855 A3 1.87347 0.00004 -0.00028 0.00023 -0.00005 1.87342 A4 1.88969 0.00013 0.00003 0.00016 0.00020 1.88989 A5 1.88714 0.00000 0.00004 0.00004 0.00007 1.88721 A6 1.86836 -0.00001 -0.00024 -0.00034 -0.00059 1.86777 A7 2.09682 0.00006 -0.00006 0.00022 0.00019 2.09700 A8 2.15788 -0.00026 -0.00091 -0.00022 -0.00116 2.15672 A9 2.02683 0.00020 0.00109 0.00002 0.00111 2.02794 A10 2.12818 0.00004 -0.00064 0.00027 -0.00036 2.12782 A11 2.14850 -0.00013 -0.00019 -0.00015 -0.00031 2.14819 A12 2.00650 0.00009 0.00083 -0.00012 0.00068 2.00718 A13 2.10536 -0.00015 0.00017 -0.00049 -0.00032 2.10504 A14 2.06092 0.00013 0.00030 0.00041 0.00071 2.06163 A15 2.11666 0.00003 -0.00045 0.00011 -0.00035 2.11631 A16 2.06623 0.00009 0.00001 0.00038 0.00039 2.06662 A17 2.11116 0.00002 -0.00010 0.00030 0.00020 2.11135 A18 2.10570 -0.00011 0.00010 -0.00069 -0.00059 2.10510 A19 2.10461 -0.00012 0.00010 -0.00031 -0.00022 2.10439 A20 2.09445 0.00005 -0.00008 0.00009 0.00002 2.09447 A21 2.08401 0.00007 -0.00001 0.00022 0.00022 2.08422 A22 2.13089 -0.00005 -0.00065 0.00004 -0.00059 2.13030 A23 2.05044 -0.00021 0.00022 -0.00048 -0.00026 2.05019 A24 2.10170 0.00026 0.00042 0.00043 0.00085 2.10255 A25 1.88859 0.00003 -0.00025 0.00036 0.00011 1.88870 A26 1.97197 -0.00005 -0.00017 -0.00054 -0.00071 1.97126 A27 1.91304 0.00002 -0.00031 0.00029 -0.00002 1.91302 A28 1.91378 0.00000 -0.00014 0.00017 0.00003 1.91381 A29 1.90216 0.00000 0.00029 -0.00007 0.00021 1.90237 A30 1.90091 0.00003 0.00028 0.00002 0.00030 1.90121 A31 1.85848 0.00000 0.00007 0.00018 0.00025 1.85874 A32 1.97520 0.00009 0.00019 0.00041 0.00060 1.97579 A33 1.90226 0.00000 -0.00008 0.00026 0.00018 1.90244 A34 1.90210 -0.00005 -0.00006 -0.00046 -0.00052 1.90158 A35 1.91357 -0.00004 -0.00007 -0.00007 -0.00014 1.91343 A36 1.91539 -0.00002 -0.00023 0.00001 -0.00022 1.91517 A37 1.85115 0.00001 0.00025 -0.00019 0.00006 1.85121 A38 1.98039 -0.00008 -0.00009 -0.00043 -0.00053 1.97986 A39 1.90874 0.00004 0.00006 0.00017 0.00023 1.90898 A40 1.90843 0.00002 -0.00012 0.00016 0.00003 1.90846 A41 1.90669 0.00001 -0.00012 -0.00004 -0.00016 1.90653 A42 1.90592 0.00003 -0.00003 0.00019 0.00017 1.90608 A43 1.84907 -0.00002 0.00033 -0.00002 0.00031 1.84938 A44 1.97681 -0.00001 -0.00012 -0.00002 -0.00015 1.97666 A45 1.90561 0.00001 0.00002 0.00019 0.00021 1.90582 A46 1.90632 -0.00001 0.00000 -0.00027 -0.00027 1.90604 A47 1.91004 0.00001 -0.00006 0.00022 0.00016 1.91021 A48 1.91068 0.00001 -0.00006 -0.00004 -0.00010 1.91059 A49 1.85008 -0.00001 0.00025 -0.00008 0.00017 1.85025 A50 1.94481 0.00001 0.00001 0.00001 0.00002 1.94483 A51 1.94124 -0.00003 0.00004 -0.00023 -0.00019 1.94105 A52 1.94040 0.00002 0.00010 0.00009 0.00019 1.94059 A53 1.87901 0.00001 -0.00011 0.00010 -0.00001 1.87900 A54 1.87917 -0.00001 -0.00010 0.00005 -0.00005 1.87912 A55 1.87608 0.00000 0.00006 -0.00002 0.00004 1.87612 A56 2.07212 0.00015 -0.00016 0.00080 0.00071 2.07283 A57 1.80501 -0.00005 0.00029 -0.00090 -0.00063 1.80438 A58 1.89581 0.00008 0.00042 0.00044 0.00086 1.89667 A59 1.86795 -0.00003 0.00012 0.00022 0.00036 1.86831 A60 1.92938 -0.00006 -0.00027 -0.00041 -0.00067 1.92872 A61 1.95904 0.00005 -0.00014 0.00010 -0.00005 1.95898 A62 1.99458 0.00001 -0.00031 0.00046 0.00015 1.99473 A63 1.94205 -0.00005 -0.00023 -0.00007 -0.00030 1.94175 A64 1.91068 0.00007 0.00021 0.00047 0.00068 1.91136 A65 1.93494 -0.00005 0.00062 -0.00071 -0.00009 1.93485 A66 1.88863 0.00001 -0.00018 0.00025 0.00007 1.88870 A67 1.89774 0.00003 -0.00023 0.00004 -0.00019 1.89756 A68 1.88842 -0.00001 -0.00021 0.00004 -0.00018 1.88825 A69 1.93338 -0.00004 0.00047 -0.00037 0.00010 1.93348 A70 1.94844 0.00006 0.00037 0.00018 0.00055 1.94899 A71 1.91805 -0.00006 -0.00006 -0.00030 -0.00036 1.91769 A72 1.88930 0.00000 -0.00032 0.00021 -0.00011 1.88919 A73 1.88947 0.00004 -0.00024 0.00017 -0.00007 1.88940 A74 1.88347 0.00001 -0.00025 0.00013 -0.00013 1.88334 A75 1.95016 -0.00001 0.00009 0.00060 0.00071 1.95087 A76 1.89597 -0.00008 0.00004 -0.00061 -0.00056 1.89541 A77 1.86440 -0.00002 -0.00033 -0.00028 -0.00061 1.86379 A78 2.03770 0.00015 0.00069 0.00065 0.00132 2.03902 A79 1.82993 -0.00005 -0.00022 -0.00003 -0.00025 1.82968 A80 1.87569 -0.00001 -0.00041 -0.00043 -0.00084 1.87485 A81 1.91660 0.00001 -0.00013 0.00014 0.00002 1.91662 A82 1.91177 -0.00001 0.00010 -0.00015 -0.00006 1.91171 A83 1.94629 0.00001 0.00022 0.00002 0.00024 1.94653 A84 1.91486 -0.00001 0.00008 0.00023 0.00032 1.91517 A85 1.90978 -0.00001 -0.00004 -0.00029 -0.00035 1.90943 A86 1.86379 0.00000 -0.00023 0.00006 -0.00017 1.86362 A87 1.98208 0.00002 0.00028 0.00025 0.00055 1.98263 A88 1.91419 0.00000 -0.00034 -0.00013 -0.00048 1.91371 A89 1.91925 0.00000 -0.00001 0.00021 0.00020 1.91945 A90 1.89527 -0.00001 -0.00043 -0.00023 -0.00067 1.89460 A91 1.91300 -0.00001 0.00027 -0.00004 0.00022 1.91322 A92 1.83406 0.00000 0.00022 -0.00008 0.00014 1.83420 A93 2.13766 0.00001 -0.00002 0.00000 -0.00001 2.13765 A94 2.01951 -0.00003 -0.00016 0.00002 -0.00015 2.01936 A95 2.12598 0.00002 0.00016 -0.00003 0.00013 2.12611 A96 2.15513 -0.00008 -0.00039 -0.00036 -0.00074 2.15439 A97 2.04381 0.00009 0.00078 0.00022 0.00099 2.04480 A98 2.08379 -0.00001 -0.00038 0.00015 -0.00024 2.08354 A99 1.94222 -0.00001 -0.00003 -0.00019 -0.00022 1.94200 A100 1.94049 0.00007 0.00014 0.00032 0.00046 1.94095 A101 1.94997 -0.00003 -0.00006 -0.00010 -0.00016 1.94981 A102 1.85689 -0.00003 0.00021 -0.00018 0.00003 1.85691 A103 1.88564 0.00001 -0.00017 0.00006 -0.00011 1.88554 A104 1.88485 0.00000 -0.00009 0.00009 0.00000 1.88485 D1 0.23582 -0.00001 -0.00273 -0.00124 -0.00397 0.23185 D2 -2.97010 0.00002 -0.00060 -0.00068 -0.00128 -2.97138 D3 2.38470 0.00005 -0.00234 -0.00107 -0.00340 2.38131 D4 -0.82121 0.00008 -0.00021 -0.00051 -0.00070 -0.82192 D5 -1.81453 -0.00001 -0.00284 -0.00157 -0.00441 -1.81894 D6 1.26274 0.00002 -0.00071 -0.00101 -0.00172 1.26102 D7 -0.79195 0.00007 0.00244 0.00186 0.00429 -0.78766 D8 -3.06480 -0.00007 0.00142 0.00101 0.00243 -3.06237 D9 1.19990 0.00000 0.00204 0.00196 0.00400 1.20390 D10 -3.01473 0.00014 0.00212 0.00201 0.00412 -3.01061 D11 0.99561 0.00001 0.00109 0.00116 0.00226 0.99787 D12 -1.02288 0.00007 0.00171 0.00211 0.00383 -1.01905 D13 1.24990 0.00009 0.00236 0.00231 0.00467 1.25456 D14 -1.02295 -0.00004 0.00134 0.00147 0.00281 -1.02014 D15 -3.04144 0.00002 0.00196 0.00242 0.00438 -3.03706 D16 -2.62187 -0.00001 -0.00254 -0.00193 -0.00450 -2.62636 D17 0.55236 -0.00003 -0.00280 -0.00190 -0.00471 0.54765 D18 -0.45620 -0.00004 -0.00196 -0.00170 -0.00366 -0.45986 D19 2.71802 -0.00006 -0.00221 -0.00166 -0.00387 2.71416 D20 1.57457 0.00001 -0.00202 -0.00175 -0.00378 1.57079 D21 -1.53439 -0.00001 -0.00227 -0.00172 -0.00399 -1.53838 D22 -3.10683 0.00003 0.00087 0.00159 0.00246 -3.10436 D23 0.03625 0.00002 0.00127 0.00074 0.00202 0.03827 D24 0.09441 0.00002 -0.00103 0.00107 0.00004 0.09445 D25 -3.04570 0.00001 -0.00063 0.00023 -0.00040 -3.04610 D26 3.11088 -0.00003 -0.00057 -0.00117 -0.00175 3.10913 D27 -0.04926 0.00000 -0.00042 -0.00143 -0.00185 -0.05111 D28 -0.09267 0.00000 0.00144 -0.00062 0.00082 -0.09185 D29 3.03038 0.00002 0.00159 -0.00088 0.00071 3.03109 D30 -0.03712 0.00000 0.00056 -0.00053 0.00003 -0.03709 D31 3.12775 -0.00004 -0.00030 -0.00171 -0.00201 3.12575 D32 3.10310 0.00001 0.00019 0.00025 0.00044 3.10354 D33 -0.01521 -0.00003 -0.00067 -0.00093 -0.00160 -0.01681 D34 0.28402 0.00008 0.00103 -0.00049 0.00054 0.28456 D35 -2.85618 0.00007 0.00140 -0.00128 0.00013 -2.85605 D36 -0.02669 -0.00002 -0.00034 -0.00051 -0.00085 -0.02754 D37 3.09975 -0.00003 0.00024 -0.00143 -0.00119 3.09857 D38 3.09087 0.00002 0.00055 0.00071 0.00127 3.09214 D39 -0.06587 0.00001 0.00113 -0.00021 0.00093 -0.06494 D40 0.02854 0.00003 0.00074 0.00094 0.00168 0.03022 D41 -3.09656 0.00000 -0.00017 0.00078 0.00062 -3.09594 D42 -3.09796 0.00004 0.00016 0.00185 0.00201 -3.09594 D43 0.06013 0.00001 -0.00074 0.00169 0.00095 0.06108 D44 -1.53847 -0.00004 -0.00246 -0.01375 -0.01622 -1.55468 D45 0.58653 -0.00006 -0.00244 -0.01400 -0.01644 0.57009 D46 2.62079 -0.00004 -0.00261 -0.01353 -0.01614 2.60466 D47 1.58764 -0.00005 -0.00187 -0.01468 -0.01655 1.57108 D48 -2.57055 -0.00007 -0.00185 -0.01493 -0.01678 -2.58733 D49 -0.53629 -0.00005 -0.00202 -0.01446 -0.01648 -0.55277 D50 0.03345 -0.00003 -0.00138 -0.00037 -0.00176 0.03170 D51 -3.08907 -0.00005 -0.00154 -0.00009 -0.00163 -3.09070 D52 -3.12454 0.00000 -0.00048 -0.00022 -0.00070 -3.12523 D53 0.03613 -0.00002 -0.00064 0.00006 -0.00057 0.03556 D54 3.13882 0.00003 0.00121 -0.00191 -0.00070 3.13812 D55 -0.02099 0.00005 0.00135 -0.00217 -0.00082 -0.02181 D56 -3.13286 0.00000 0.00168 -0.00063 0.00105 -3.13181 D57 -0.99882 0.00001 0.00166 -0.00026 0.00141 -0.99742 D58 1.01407 -0.00001 0.00189 -0.00059 0.00130 1.01537 D59 1.01921 0.00001 0.00199 -0.00058 0.00141 1.02062 D60 -3.12993 0.00002 0.00197 -0.00021 0.00176 -3.12817 D61 -1.11704 0.00000 0.00220 -0.00054 0.00166 -1.11539 D62 -1.00170 -0.00001 0.00159 -0.00076 0.00083 -1.00088 D63 1.13233 0.00000 0.00158 -0.00039 0.00119 1.13352 D64 -3.13796 -0.00002 0.00180 -0.00072 0.00108 -3.13688 D65 3.13539 0.00003 0.00235 0.00406 0.00641 -3.14138 D66 -1.01432 0.00002 0.00217 0.00384 0.00601 -1.00830 D67 1.00315 0.00003 0.00254 0.00400 0.00654 1.00969 D68 1.00768 0.00000 0.00237 0.00350 0.00587 1.01355 D69 3.14115 -0.00001 0.00219 0.00328 0.00547 -3.13656 D70 -1.12456 0.00000 0.00256 0.00343 0.00599 -1.11857 D71 -1.01896 0.00002 0.00224 0.00376 0.00600 -1.01296 D72 1.11452 0.00001 0.00206 0.00354 0.00560 1.12011 D73 3.13198 0.00002 0.00243 0.00369 0.00612 3.13811 D74 -3.13728 0.00000 -0.00055 0.00129 0.00074 -3.13654 D75 -1.00424 0.00001 -0.00070 0.00169 0.00100 -1.00324 D76 1.01153 0.00000 -0.00039 0.00155 0.00116 1.01269 D77 1.01129 0.00000 -0.00048 0.00140 0.00092 1.01221 D78 -3.13885 0.00001 -0.00062 0.00180 0.00118 -3.13767 D79 -1.12309 0.00000 -0.00031 0.00166 0.00134 -1.12174 D80 -1.00364 -0.00001 -0.00079 0.00134 0.00054 -1.00310 D81 1.12940 0.00001 -0.00094 0.00174 0.00080 1.13020 D82 -3.13802 0.00000 -0.00063 0.00160 0.00096 -3.13706 D83 3.13772 0.00002 0.00015 0.00242 0.00258 3.14030 D84 -1.04872 0.00002 0.00004 0.00241 0.00245 -1.04627 D85 1.04134 0.00001 0.00021 0.00229 0.00250 1.04384 D86 1.00715 0.00001 0.00025 0.00204 0.00229 1.00944 D87 3.10389 0.00001 0.00014 0.00202 0.00216 3.10606 D88 -1.08922 0.00000 0.00031 0.00190 0.00221 -1.08702 D89 -1.01352 0.00000 0.00002 0.00203 0.00205 -1.01147 D90 1.08322 0.00000 -0.00009 0.00201 0.00192 1.08515 D91 -3.10990 -0.00001 0.00008 0.00189 0.00197 -3.10792 D92 -2.89130 -0.00007 -0.00155 0.00137 -0.00018 -2.89148 D93 1.34182 -0.00001 -0.00157 0.00210 0.00053 1.34235 D94 -0.81975 -0.00005 -0.00152 0.00114 -0.00038 -0.82013 D95 -3.00407 -0.00005 -0.00132 -0.00066 -0.00198 -3.00605 D96 -0.91732 -0.00002 -0.00155 -0.00009 -0.00163 -0.91895 D97 1.16475 -0.00002 -0.00130 -0.00018 -0.00148 1.16327 D98 -0.97767 -0.00001 -0.00080 -0.00082 -0.00162 -0.97929 D99 1.10908 0.00002 -0.00103 -0.00025 -0.00128 1.10781 D100 -3.09204 0.00002 -0.00078 -0.00034 -0.00112 -3.09316 D101 1.27178 -0.00001 -0.00156 -0.00046 -0.00202 1.26976 D102 -2.92465 0.00002 -0.00179 0.00012 -0.00167 -2.92633 D103 -0.84259 0.00002 -0.00154 0.00003 -0.00152 -0.84410 D104 -3.12995 -0.00004 -0.00323 0.00125 -0.00199 -3.13195 D105 -1.02305 -0.00002 -0.00307 0.00139 -0.00169 -1.02474 D106 1.06615 -0.00002 -0.00319 0.00146 -0.00174 1.06441 D107 1.18417 0.00001 -0.00366 0.00230 -0.00137 1.18280 D108 -2.99212 0.00002 -0.00350 0.00244 -0.00106 -2.99318 D109 -0.90292 0.00003 -0.00362 0.00251 -0.00111 -0.90402 D110 -1.04595 -0.00001 -0.00298 0.00213 -0.00084 -1.04679 D111 1.06095 0.00000 -0.00282 0.00227 -0.00053 1.06041 D112 -3.13304 0.00001 -0.00294 0.00235 -0.00058 -3.13362 D113 1.07949 0.00000 -0.00038 -0.00198 -0.00234 1.07715 D114 -3.00665 0.00001 0.00036 -0.00173 -0.00135 -3.00800 D115 -0.93358 0.00005 0.00008 -0.00192 -0.00182 -0.93541 D116 3.04817 -0.00006 -0.00005 -0.00288 -0.00292 3.04526 D117 -1.03796 -0.00005 0.00069 -0.00263 -0.00192 -1.03989 D118 1.03510 -0.00001 0.00042 -0.00282 -0.00240 1.03270 D119 -1.02012 -0.00009 -0.00081 -0.00297 -0.00377 -1.02388 D120 1.17693 -0.00007 -0.00006 -0.00272 -0.00277 1.17416 D121 -3.03319 -0.00004 -0.00034 -0.00291 -0.00325 -3.03644 D122 -1.13797 0.00007 0.00053 0.00029 0.00081 -1.13716 D123 0.96601 0.00006 0.00061 0.00056 0.00117 0.96718 D124 3.02528 0.00006 0.00052 0.00056 0.00108 3.02636 D125 2.92139 0.00003 -0.00020 -0.00053 -0.00074 2.92065 D126 -1.25782 0.00002 -0.00011 -0.00026 -0.00038 -1.25820 D127 0.80146 0.00002 -0.00020 -0.00026 -0.00048 0.80098 D128 0.87320 0.00000 -0.00004 -0.00057 -0.00062 0.87258 D129 2.97717 -0.00001 0.00004 -0.00030 -0.00026 2.97692 D130 -1.24674 -0.00001 -0.00005 -0.00031 -0.00035 -1.24709 D131 0.67915 0.00000 -0.00095 -0.00089 -0.00183 0.67732 D132 -1.44475 0.00000 -0.00033 -0.00066 -0.00099 -1.44574 D133 2.82986 0.00000 -0.00040 -0.00061 -0.00100 2.82886 D134 -1.42296 0.00001 -0.00104 -0.00093 -0.00197 -1.42493 D135 2.73633 0.00000 -0.00043 -0.00070 -0.00113 2.73519 D136 0.72775 0.00001 -0.00049 -0.00065 -0.00114 0.72661 D137 2.82082 0.00001 -0.00079 -0.00097 -0.00175 2.81907 D138 0.69692 0.00001 -0.00017 -0.00074 -0.00091 0.69601 D139 -1.31165 0.00001 -0.00024 -0.00068 -0.00092 -1.31258 D140 -0.12590 0.00000 -0.00010 0.00076 0.00067 -0.12524 D141 3.02544 0.00003 0.00101 0.00212 0.00313 3.02857 D142 2.00851 0.00002 -0.00066 0.00058 -0.00007 2.00844 D143 -1.12333 0.00004 0.00044 0.00194 0.00239 -1.12094 D144 -2.28003 0.00000 -0.00049 0.00034 -0.00015 -2.28019 D145 0.87131 0.00002 0.00061 0.00170 0.00231 0.87362 D146 0.01631 0.00000 0.00157 0.00062 0.00219 0.01850 D147 3.12456 0.00003 0.00184 0.00059 0.00242 3.12698 D148 -3.13562 -0.00002 0.00039 -0.00082 -0.00043 -3.13605 D149 -0.02737 0.00000 0.00066 -0.00085 -0.00019 -0.02756 D150 -1.06613 -0.00001 0.00025 -0.00024 0.00001 -1.06611 D151 1.00047 -0.00001 0.00059 -0.00039 0.00020 1.00067 D152 3.10766 0.00001 0.00053 -0.00012 0.00041 3.10807 D153 2.08515 0.00002 0.00135 0.00111 0.00246 2.08761 D154 -2.13144 0.00001 0.00169 0.00096 0.00265 -2.12879 D155 -0.02425 0.00003 0.00163 0.00123 0.00286 -0.02139 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.045777 0.001800 NO RMS Displacement 0.010364 0.001200 NO Predicted change in Energy=-6.811078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262926 -0.402777 0.492468 2 6 0 -0.762400 -0.207864 0.675031 3 6 0 -0.148235 0.984590 0.251655 4 6 0 1.234407 1.185288 0.361273 5 6 0 2.047768 0.215168 0.940083 6 6 0 1.447031 -0.946801 1.438270 7 6 0 0.070255 -1.139612 1.322038 8 8 0 -0.526158 -2.253694 1.864837 9 1 0 0.164742 -2.800313 2.270056 10 1 0 2.053514 -1.703929 1.934800 11 6 0 3.548351 0.399034 1.012806 12 6 0 4.281517 -0.143865 -0.230528 13 6 0 5.803719 0.027083 -0.157009 14 6 0 6.538563 -0.511068 -1.391617 15 6 0 8.059461 -0.344542 -1.310663 16 1 0 8.553773 -0.739388 -2.205746 17 1 0 8.338586 0.712103 -1.215102 18 1 0 8.470669 -0.874114 -0.442258 19 1 0 6.293294 -1.574654 -1.523197 20 1 0 6.161250 0.000305 -2.288505 21 1 0 6.045576 1.092701 -0.027005 22 1 0 6.184756 -0.481553 0.741504 23 1 0 4.035012 -1.207617 -0.355241 24 1 0 3.893860 0.364838 -1.123814 25 1 0 3.783718 1.465152 1.129408 26 1 0 3.939631 -0.106354 1.906262 27 1 0 1.645603 2.123789 0.001212 28 8 0 -0.842422 2.029235 -0.292152 29 6 0 -2.288116 2.074614 -0.121400 30 6 0 -2.732094 3.127200 -1.139303 31 1 0 -3.794051 3.365412 -1.026039 32 1 0 -2.157253 4.046590 -0.988943 33 1 0 -2.557310 2.778242 -2.162536 34 6 0 -2.599758 2.542627 1.306747 35 1 0 -3.681616 2.579916 1.476226 36 1 0 -2.158684 1.877739 2.054943 37 1 0 -2.192751 3.546439 1.466666 38 6 0 -2.826736 0.672872 -0.460106 39 6 0 -4.352092 0.514837 -0.529042 40 6 0 -4.707988 -0.834760 -1.177669 41 6 0 -3.792045 -1.967568 -0.762096 42 6 0 -2.692109 -1.769278 -0.022835 43 1 0 -2.079347 -2.618842 0.257604 44 6 0 -4.186825 -3.339475 -1.247794 45 1 0 -5.174171 -3.630443 -0.861543 46 1 0 -4.262247 -3.366751 -2.344508 47 1 0 -3.464264 -4.101721 -0.939480 48 1 0 -4.672112 -0.739386 -2.275190 49 1 0 -5.750547 -1.099214 -0.947093 50 1 0 -4.772348 0.561320 0.484832 51 1 0 -4.815019 1.326835 -1.100844 52 1 0 -2.427057 0.451844 -1.461191 53 1 0 -2.735060 -0.267487 1.481385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4359032 0.1115064 0.1004355 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.5501044944 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.28D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003352 -0.000043 -0.000739 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759230729 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001588 0.000167312 0.000124269 2 6 0.000154183 -0.000113912 -0.000454254 3 6 -0.000141118 0.000091973 0.000104046 4 6 0.000452049 0.000126905 0.000091429 5 6 -0.000007902 0.000019659 0.000108523 6 6 -0.000307425 -0.000103221 0.000217064 7 6 -0.000237126 0.000068815 -0.000026991 8 8 0.000098006 -0.000085258 -0.000029030 9 1 -0.000011727 0.000055518 -0.000013855 10 1 0.000046273 0.000008803 -0.000022266 11 6 -0.000012089 0.000013965 0.000000578 12 6 -0.000031701 0.000022946 0.000086552 13 6 0.000002448 -0.000009156 -0.000066792 14 6 -0.000000148 0.000002342 0.000038864 15 6 -0.000013512 -0.000033541 0.000014864 16 1 0.000003528 0.000022327 -0.000004005 17 1 -0.000012037 0.000008684 -0.000014613 18 1 0.000018605 -0.000002606 -0.000002628 19 1 0.000024709 0.000004077 -0.000011517 20 1 -0.000016006 0.000004237 -0.000009475 21 1 -0.000017947 0.000002953 0.000008244 22 1 0.000023809 0.000013195 0.000014246 23 1 0.000024731 -0.000007774 0.000002913 24 1 -0.000014445 -0.000010715 -0.000023151 25 1 -0.000000909 -0.000055715 0.000008349 26 1 0.000021889 0.000027980 0.000000399 27 1 -0.000051256 -0.000019421 -0.000016373 28 8 -0.000009674 -0.000126054 -0.000319988 29 6 0.000055678 0.000057711 0.000397742 30 6 0.000109947 0.000020800 -0.000105110 31 1 -0.000006029 -0.000022733 -0.000009987 32 1 -0.000043169 -0.000016241 -0.000011385 33 1 -0.000040292 0.000015461 0.000020247 34 6 -0.000083674 0.000112225 -0.000029930 35 1 0.000010390 -0.000061685 0.000008144 36 1 -0.000012671 -0.000051170 -0.000018592 37 1 -0.000006569 -0.000036381 -0.000004612 38 6 0.000077981 -0.000088714 -0.000140467 39 6 -0.000033301 0.000076543 0.000024855 40 6 -0.000041947 -0.000011446 0.000053298 41 6 0.000039633 -0.000005992 -0.000007434 42 6 -0.000116449 -0.000074867 0.000015985 43 1 0.000033777 -0.000005470 0.000014009 44 6 0.000013361 -0.000002617 0.000020954 45 1 0.000006190 -0.000033955 -0.000007902 46 1 -0.000013977 0.000010998 -0.000011072 47 1 0.000012078 0.000017094 -0.000006565 48 1 -0.000037671 -0.000005135 -0.000040946 49 1 0.000008043 0.000012989 0.000001520 50 1 0.000023778 -0.000013711 0.000008840 51 1 0.000000214 -0.000021701 0.000010503 52 1 0.000013243 0.000017485 0.000021592 53 1 0.000047815 0.000016193 -0.000009090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454254 RMS 0.000088840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301227 RMS 0.000044079 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.11D-05 DEPred=-6.81D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.4270D+00 1.5125D-01 Trust test= 1.64D+00 RLast= 5.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00226 0.00233 0.00274 0.00280 Eigenvalues --- 0.00284 0.00309 0.00411 0.00621 0.00683 Eigenvalues --- 0.01011 0.01112 0.01215 0.01567 0.01695 Eigenvalues --- 0.01867 0.01982 0.02178 0.02603 0.02721 Eigenvalues --- 0.02772 0.02816 0.02852 0.02864 0.02948 Eigenvalues --- 0.02986 0.03367 0.03393 0.03400 0.03703 Eigenvalues --- 0.03852 0.03997 0.04027 0.04725 0.04746 Eigenvalues --- 0.04752 0.04822 0.05081 0.05172 0.05383 Eigenvalues --- 0.05412 0.05416 0.05421 0.05428 0.05455 Eigenvalues --- 0.05564 0.05632 0.05649 0.06077 0.06729 Eigenvalues --- 0.07016 0.07163 0.07849 0.08400 0.08404 Eigenvalues --- 0.08424 0.08443 0.08676 0.09421 0.09616 Eigenvalues --- 0.11812 0.12259 0.12275 0.12294 0.12871 Eigenvalues --- 0.13471 0.15708 0.15991 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16012 0.16039 Eigenvalues --- 0.16052 0.16322 0.16470 0.16798 0.18620 Eigenvalues --- 0.19236 0.21334 0.21725 0.21905 0.21923 Eigenvalues --- 0.22037 0.23312 0.23685 0.23720 0.24827 Eigenvalues --- 0.24926 0.25147 0.25878 0.27240 0.27710 Eigenvalues --- 0.28060 0.28139 0.28479 0.28785 0.28792 Eigenvalues --- 0.28812 0.29004 0.29195 0.30522 0.30848 Eigenvalues --- 0.31105 0.31378 0.31800 0.31939 0.31947 Eigenvalues --- 0.31961 0.31971 0.31991 0.32013 0.32020 Eigenvalues --- 0.32036 0.32043 0.32052 0.32070 0.32103 Eigenvalues --- 0.32124 0.32133 0.32149 0.32169 0.32183 Eigenvalues --- 0.32195 0.32218 0.32220 0.32234 0.32253 Eigenvalues --- 0.32394 0.32512 0.33222 0.33333 0.33489 Eigenvalues --- 0.34118 0.36660 0.39802 0.46129 0.48957 Eigenvalues --- 0.51692 0.52594 0.53242 0.53825 0.55048 Eigenvalues --- 0.56313 0.56823 0.64942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.32819853D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26600 -0.07062 -0.38559 0.12935 0.06085 Iteration 1 RMS(Cart)= 0.00987795 RMS(Int)= 0.00003000 Iteration 2 RMS(Cart)= 0.00005446 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88014 -0.00014 0.00024 -0.00039 -0.00015 2.87999 R2 2.91674 0.00001 -0.00013 0.00021 0.00009 2.91682 R3 2.87652 0.00008 -0.00012 0.00026 0.00014 2.87666 R4 2.08656 0.00000 -0.00009 -0.00001 -0.00010 2.08646 R5 2.65800 0.00008 -0.00044 0.00006 -0.00039 2.65761 R6 2.65914 0.00022 -0.00029 0.00044 0.00015 2.65929 R7 2.64831 0.00018 -0.00008 0.00029 0.00021 2.64852 R8 2.58340 0.00009 0.00015 0.00003 0.00018 2.58358 R9 2.63053 0.00030 0.00039 0.00008 0.00047 2.63100 R10 2.05234 -0.00005 -0.00012 -0.00003 -0.00015 2.05219 R11 2.64511 0.00025 0.00012 0.00033 0.00045 2.64555 R12 2.86020 0.00004 0.00016 0.00000 0.00016 2.86036 R13 2.63629 0.00024 0.00032 0.00002 0.00034 2.63663 R14 2.05937 -0.00005 -0.00005 -0.00003 -0.00008 2.05929 R15 2.59899 -0.00005 -0.00027 -0.00008 -0.00035 2.59864 R16 1.83249 0.00000 0.00005 -0.00004 0.00001 1.83249 R17 2.91420 0.00001 -0.00010 0.00012 0.00002 2.91421 R18 2.07492 -0.00003 -0.00022 0.00003 -0.00019 2.07473 R19 2.07593 -0.00001 -0.00009 0.00011 0.00002 2.07595 R20 2.89796 -0.00004 0.00015 -0.00016 -0.00002 2.89794 R21 2.07688 -0.00001 -0.00022 0.00012 -0.00010 2.07678 R22 2.07613 0.00000 -0.00017 0.00014 -0.00003 2.07611 R23 2.89927 0.00001 0.00012 0.00000 0.00012 2.89939 R24 2.07951 -0.00001 -0.00018 0.00011 -0.00007 2.07943 R25 2.07975 -0.00001 -0.00020 0.00013 -0.00008 2.07967 R26 2.89530 -0.00001 0.00004 -0.00001 0.00002 2.89533 R27 2.07757 -0.00002 -0.00021 0.00011 -0.00010 2.07747 R28 2.07722 -0.00001 -0.00019 0.00011 -0.00008 2.07713 R29 2.07132 -0.00002 -0.00012 0.00006 -0.00006 2.07126 R30 2.07314 -0.00001 -0.00012 0.00008 -0.00004 2.07310 R31 2.07325 -0.00002 -0.00015 0.00008 -0.00007 2.07318 R32 2.75229 -0.00016 -0.00134 -0.00020 -0.00153 2.75076 R33 2.89145 0.00005 -0.00009 0.00021 0.00012 2.89158 R34 2.90044 -0.00001 0.00011 0.00020 0.00031 2.90075 R35 2.90902 -0.00002 0.00013 0.00003 0.00016 2.90918 R36 2.06778 0.00000 -0.00009 0.00002 -0.00007 2.06771 R37 2.06865 -0.00004 -0.00008 0.00000 -0.00008 2.06857 R38 2.06951 -0.00002 -0.00014 0.00014 0.00000 2.06951 R39 2.07055 -0.00003 -0.00015 0.00002 -0.00013 2.07042 R40 2.06700 -0.00001 -0.00010 0.00007 -0.00004 2.06697 R41 2.06911 -0.00002 -0.00004 -0.00001 -0.00005 2.06907 R42 2.90086 -0.00005 -0.00002 0.00009 0.00008 2.90094 R43 2.07936 -0.00001 -0.00003 -0.00005 -0.00007 2.07928 R44 2.90845 0.00002 0.00044 -0.00008 0.00036 2.90882 R45 2.07588 -0.00002 -0.00008 -0.00007 -0.00015 2.07573 R46 2.07061 0.00000 -0.00018 0.00018 0.00000 2.07061 R47 2.86274 -0.00003 0.00031 -0.00017 0.00014 2.86288 R48 2.08293 -0.00001 -0.00016 0.00011 -0.00004 2.08289 R49 2.07873 0.00000 -0.00024 0.00013 -0.00011 2.07861 R50 2.53229 0.00001 -0.00002 0.00007 0.00005 2.53234 R51 2.84959 -0.00001 -0.00006 0.00000 -0.00005 2.84954 R52 2.04918 -0.00002 -0.00005 0.00003 -0.00002 2.04917 R53 2.07759 -0.00001 -0.00016 0.00010 -0.00005 2.07753 R54 2.07802 -0.00001 -0.00013 0.00009 -0.00005 2.07798 R55 2.06851 -0.00002 -0.00005 0.00003 -0.00003 2.06849 A1 1.92244 0.00002 0.00060 -0.00002 0.00058 1.92302 A2 2.01855 -0.00004 -0.00031 -0.00006 -0.00038 2.01818 A3 1.87342 0.00000 -0.00011 0.00009 -0.00002 1.87340 A4 1.88989 0.00001 -0.00006 -0.00010 -0.00015 1.88974 A5 1.88721 -0.00002 0.00005 -0.00029 -0.00024 1.88697 A6 1.86777 0.00003 -0.00017 0.00037 0.00020 1.86797 A7 2.09700 0.00005 0.00021 0.00004 0.00027 2.09727 A8 2.15672 -0.00003 -0.00093 0.00025 -0.00069 2.15603 A9 2.02794 -0.00002 0.00078 -0.00034 0.00044 2.02838 A10 2.12782 0.00012 -0.00014 0.00033 0.00019 2.12801 A11 2.14819 -0.00013 -0.00064 -0.00015 -0.00078 2.14741 A12 2.00718 0.00002 0.00078 -0.00018 0.00059 2.00776 A13 2.10504 -0.00011 -0.00028 -0.00028 -0.00055 2.10449 A14 2.06163 0.00007 0.00054 0.00010 0.00065 2.06228 A15 2.11631 0.00005 -0.00024 0.00018 -0.00007 2.11624 A16 2.06662 0.00006 0.00026 0.00019 0.00044 2.06706 A17 2.11135 0.00002 -0.00013 0.00027 0.00015 2.11150 A18 2.10510 -0.00007 -0.00013 -0.00046 -0.00059 2.10451 A19 2.10439 -0.00007 -0.00011 -0.00016 -0.00027 2.10412 A20 2.09447 0.00003 -0.00001 0.00008 0.00007 2.09453 A21 2.08422 0.00004 0.00014 0.00007 0.00021 2.08443 A22 2.13030 0.00003 -0.00045 0.00019 -0.00027 2.13004 A23 2.05019 -0.00014 -0.00021 -0.00026 -0.00047 2.04972 A24 2.10255 0.00011 0.00067 0.00007 0.00074 2.10328 A25 1.88870 0.00004 0.00019 -0.00004 0.00016 1.88885 A26 1.97126 0.00000 -0.00020 -0.00019 -0.00038 1.97088 A27 1.91302 0.00002 -0.00007 0.00015 0.00008 1.91310 A28 1.91381 0.00000 -0.00008 0.00012 0.00004 1.91385 A29 1.90237 -0.00002 0.00008 -0.00006 0.00002 1.90238 A30 1.90121 0.00000 0.00016 0.00001 0.00017 1.90138 A31 1.85874 0.00000 0.00013 -0.00003 0.00010 1.85883 A32 1.97579 0.00003 0.00031 0.00018 0.00048 1.97628 A33 1.90244 0.00000 -0.00004 0.00018 0.00015 1.90259 A34 1.90158 -0.00002 -0.00014 -0.00017 -0.00031 1.90127 A35 1.91343 -0.00001 -0.00003 -0.00015 -0.00017 1.91326 A36 1.91517 0.00000 -0.00018 0.00017 -0.00001 1.91516 A37 1.85121 -0.00001 0.00006 -0.00024 -0.00018 1.85104 A38 1.97986 -0.00003 -0.00027 -0.00005 -0.00033 1.97953 A39 1.90898 0.00002 0.00015 0.00005 0.00021 1.90918 A40 1.90846 0.00001 -0.00005 0.00016 0.00011 1.90858 A41 1.90653 0.00001 -0.00007 -0.00003 -0.00010 1.90643 A42 1.90608 0.00001 0.00008 0.00004 0.00012 1.90620 A43 1.84938 -0.00002 0.00020 -0.00019 0.00001 1.84939 A44 1.97666 0.00001 -0.00013 0.00015 0.00003 1.97669 A45 1.90582 0.00000 0.00010 0.00000 0.00009 1.90591 A46 1.90604 -0.00001 -0.00011 -0.00015 -0.00026 1.90578 A47 1.91021 0.00000 0.00010 0.00002 0.00012 1.91033 A48 1.91059 0.00001 -0.00005 0.00009 0.00003 1.91062 A49 1.85025 -0.00001 0.00010 -0.00013 -0.00002 1.85022 A50 1.94483 0.00001 0.00001 0.00009 0.00009 1.94492 A51 1.94105 -0.00002 -0.00009 -0.00013 -0.00023 1.94082 A52 1.94059 0.00001 0.00012 0.00001 0.00013 1.94072 A53 1.87900 0.00001 -0.00001 0.00004 0.00003 1.87903 A54 1.87912 0.00000 -0.00004 0.00004 0.00000 1.87912 A55 1.87612 0.00000 0.00002 -0.00005 -0.00003 1.87609 A56 2.07283 0.00006 -0.00001 -0.00006 -0.00001 2.07282 A57 1.80438 0.00000 0.00052 -0.00002 0.00049 1.80487 A58 1.89667 0.00002 0.00073 0.00007 0.00080 1.89747 A59 1.86831 0.00002 0.00013 -0.00019 -0.00004 1.86826 A60 1.92872 0.00006 -0.00041 0.00057 0.00016 1.92888 A61 1.95898 -0.00002 -0.00012 -0.00022 -0.00034 1.95865 A62 1.99473 -0.00008 -0.00067 -0.00021 -0.00088 1.99384 A63 1.94175 0.00002 0.00001 0.00001 0.00002 1.94177 A64 1.91136 -0.00002 0.00025 -0.00004 0.00020 1.91156 A65 1.93485 -0.00006 -0.00010 -0.00021 -0.00031 1.93453 A66 1.88870 0.00002 0.00010 0.00013 0.00023 1.88893 A67 1.89756 0.00002 -0.00013 0.00007 -0.00006 1.89750 A68 1.88825 0.00003 -0.00012 0.00004 -0.00007 1.88817 A69 1.93348 -0.00007 -0.00001 -0.00035 -0.00036 1.93312 A70 1.94899 -0.00005 0.00019 -0.00021 -0.00002 1.94898 A71 1.91769 -0.00001 -0.00020 0.00012 -0.00008 1.91761 A72 1.88919 0.00005 -0.00014 0.00018 0.00004 1.88922 A73 1.88940 0.00004 0.00007 0.00010 0.00018 1.88957 A74 1.88334 0.00004 0.00009 0.00017 0.00026 1.88360 A75 1.95087 -0.00004 -0.00009 -0.00041 -0.00049 1.95037 A76 1.89541 -0.00001 -0.00068 0.00030 -0.00038 1.89504 A77 1.86379 0.00002 0.00012 -0.00003 0.00009 1.86388 A78 2.03902 0.00004 0.00063 -0.00003 0.00059 2.03962 A79 1.82968 -0.00001 0.00005 0.00001 0.00006 1.82974 A80 1.87485 0.00001 -0.00003 0.00017 0.00014 1.87499 A81 1.91662 -0.00001 0.00001 0.00023 0.00025 1.91687 A82 1.91171 0.00000 0.00010 -0.00024 -0.00014 1.91156 A83 1.94653 -0.00001 -0.00009 0.00020 0.00010 1.94663 A84 1.91517 0.00000 0.00028 -0.00008 0.00020 1.91537 A85 1.90943 0.00001 -0.00017 -0.00012 -0.00029 1.90914 A86 1.86362 0.00000 -0.00012 0.00000 -0.00011 1.86351 A87 1.98263 0.00002 0.00043 0.00024 0.00069 1.98332 A88 1.91371 0.00002 -0.00021 0.00012 -0.00010 1.91361 A89 1.91945 -0.00001 0.00005 -0.00021 -0.00017 1.91929 A90 1.89460 -0.00002 -0.00070 0.00022 -0.00048 1.89412 A91 1.91322 0.00000 0.00035 -0.00027 0.00008 1.91330 A92 1.83420 -0.00001 0.00004 -0.00013 -0.00009 1.83410 A93 2.13765 0.00001 -0.00005 0.00007 0.00003 2.13768 A94 2.01936 -0.00002 -0.00016 0.00000 -0.00017 2.01919 A95 2.12611 0.00001 0.00021 -0.00009 0.00012 2.12623 A96 2.15439 -0.00004 -0.00069 0.00002 -0.00066 2.15373 A97 2.04480 0.00000 0.00079 -0.00016 0.00062 2.04542 A98 2.08354 0.00003 -0.00011 0.00017 0.00006 2.08361 A99 1.94200 0.00003 0.00004 0.00006 0.00010 1.94210 A100 1.94095 0.00001 0.00024 -0.00003 0.00021 1.94116 A101 1.94981 -0.00002 -0.00017 0.00003 -0.00014 1.94967 A102 1.85691 -0.00003 -0.00003 -0.00010 -0.00013 1.85678 A103 1.88554 0.00000 -0.00011 0.00005 -0.00005 1.88548 A104 1.88485 0.00001 0.00003 -0.00002 0.00001 1.88486 D1 0.23185 0.00002 -0.00266 0.00025 -0.00241 0.22944 D2 -2.97138 0.00000 -0.00123 -0.00078 -0.00201 -2.97339 D3 2.38131 0.00001 -0.00248 0.00006 -0.00242 2.37889 D4 -0.82192 -0.00001 -0.00105 -0.00097 -0.00203 -0.82394 D5 -1.81894 0.00003 -0.00297 0.00055 -0.00242 -1.82136 D6 1.26102 0.00001 -0.00154 -0.00048 -0.00202 1.25899 D7 -0.78766 0.00000 0.00286 -0.00054 0.00231 -0.78535 D8 -3.06237 -0.00001 0.00263 -0.00042 0.00221 -3.06016 D9 1.20390 -0.00002 0.00294 -0.00075 0.00219 1.20609 D10 -3.01061 0.00003 0.00288 -0.00038 0.00250 -3.00811 D11 0.99787 0.00003 0.00265 -0.00026 0.00240 1.00027 D12 -1.01905 0.00002 0.00297 -0.00059 0.00237 -1.01667 D13 1.25456 0.00000 0.00309 -0.00061 0.00247 1.25703 D14 -1.02014 0.00000 0.00286 -0.00049 0.00237 -1.01777 D15 -3.03706 -0.00001 0.00317 -0.00082 0.00235 -3.03471 D16 -2.62636 -0.00002 -0.00395 0.00024 -0.00373 -2.63009 D17 0.54765 -0.00002 -0.00379 -0.00080 -0.00459 0.54306 D18 -0.45986 -0.00001 -0.00343 0.00008 -0.00335 -0.46321 D19 2.71416 -0.00001 -0.00327 -0.00095 -0.00422 2.70994 D20 1.57079 -0.00002 -0.00350 -0.00011 -0.00361 1.56718 D21 -1.53838 -0.00002 -0.00333 -0.00115 -0.00448 -1.54286 D22 -3.10436 -0.00001 0.00072 -0.00024 0.00048 -3.10388 D23 0.03827 -0.00001 0.00050 -0.00002 0.00048 0.03876 D24 0.09445 0.00001 -0.00054 0.00069 0.00015 0.09460 D25 -3.04610 0.00001 -0.00076 0.00092 0.00015 -3.04594 D26 3.10913 0.00001 -0.00030 -0.00003 -0.00032 3.10881 D27 -0.05111 0.00002 -0.00005 -0.00002 -0.00006 -0.05117 D28 -0.09185 -0.00001 0.00106 -0.00101 0.00006 -0.09179 D29 3.03109 0.00000 0.00132 -0.00100 0.00031 3.03141 D30 -0.03709 0.00000 0.00029 -0.00012 0.00017 -0.03692 D31 3.12575 -0.00001 -0.00093 -0.00030 -0.00124 3.12451 D32 3.10354 0.00000 0.00049 -0.00033 0.00016 3.10370 D33 -0.01681 -0.00001 -0.00073 -0.00051 -0.00124 -0.01805 D34 0.28456 0.00003 0.00222 0.00021 0.00244 0.28700 D35 -2.85605 0.00003 0.00201 0.00042 0.00244 -2.85361 D36 -0.02754 -0.00001 -0.00044 -0.00020 -0.00064 -0.02818 D37 3.09857 -0.00002 -0.00029 -0.00070 -0.00099 3.09757 D38 3.09214 0.00000 0.00084 -0.00002 0.00081 3.09295 D39 -0.06494 0.00000 0.00098 -0.00051 0.00046 -0.06448 D40 0.03022 0.00000 0.00093 -0.00011 0.00082 0.03104 D41 -3.09594 0.00000 -0.00016 0.00062 0.00046 -3.09549 D42 -3.09594 0.00001 0.00079 0.00038 0.00117 -3.09478 D43 0.06108 0.00001 -0.00031 0.00111 0.00080 0.06188 D44 -1.55468 -0.00003 -0.00410 -0.01031 -0.01441 -1.56910 D45 0.57009 -0.00004 -0.00419 -0.01041 -0.01459 0.55549 D46 2.60466 -0.00003 -0.00412 -0.01029 -0.01441 2.59025 D47 1.57108 -0.00004 -0.00396 -0.01081 -0.01476 1.55632 D48 -2.58733 -0.00005 -0.00404 -0.01091 -0.01495 -2.60228 D49 -0.55277 -0.00004 -0.00397 -0.01079 -0.01476 -0.56752 D50 0.03170 0.00001 -0.00132 0.00076 -0.00055 0.03114 D51 -3.09070 0.00000 -0.00157 0.00076 -0.00081 -3.09150 D52 -3.12523 0.00001 -0.00023 0.00003 -0.00020 -3.12543 D53 0.03556 0.00000 -0.00048 0.00003 -0.00045 0.03511 D54 3.13812 0.00004 0.00228 -0.00044 0.00185 3.13997 D55 -0.02181 0.00005 0.00252 -0.00043 0.00209 -0.01972 D56 -3.13181 0.00001 0.00057 -0.00008 0.00049 -3.13132 D57 -0.99742 0.00001 0.00071 -0.00001 0.00070 -0.99671 D58 1.01537 -0.00001 0.00069 -0.00029 0.00041 1.01578 D59 1.02062 0.00000 0.00073 -0.00010 0.00063 1.02125 D60 -3.12817 0.00000 0.00087 -0.00003 0.00084 -3.12733 D61 -1.11539 -0.00002 0.00086 -0.00031 0.00055 -1.11484 D62 -1.00088 0.00000 0.00045 -0.00004 0.00041 -1.00046 D63 1.13352 0.00001 0.00060 0.00003 0.00063 1.13415 D64 -3.13688 -0.00001 0.00058 -0.00025 0.00033 -3.13655 D65 -3.14138 0.00000 0.00318 0.00017 0.00335 -3.13803 D66 -1.00830 0.00000 0.00302 0.00014 0.00315 -1.00515 D67 1.00969 0.00000 0.00331 0.00003 0.00334 1.01303 D68 1.01355 -0.00001 0.00304 -0.00008 0.00296 1.01651 D69 -3.13656 -0.00001 0.00287 -0.00012 0.00276 -3.13381 D70 -1.11857 -0.00001 0.00317 -0.00022 0.00294 -1.11563 D71 -1.01296 0.00001 0.00308 0.00020 0.00328 -1.00968 D72 1.12011 0.00001 0.00291 0.00016 0.00308 1.12319 D73 3.13811 0.00000 0.00321 0.00005 0.00326 3.14137 D74 -3.13654 0.00000 -0.00003 0.00147 0.00144 -3.13510 D75 -1.00324 0.00001 0.00008 0.00160 0.00169 -1.00155 D76 1.01269 -0.00001 0.00020 0.00137 0.00157 1.01426 D77 1.01221 0.00000 0.00001 0.00146 0.00148 1.01369 D78 -3.13767 0.00001 0.00013 0.00159 0.00172 -3.13595 D79 -1.12174 -0.00001 0.00024 0.00136 0.00160 -1.12014 D80 -1.00310 0.00001 -0.00023 0.00168 0.00145 -1.00165 D81 1.13020 0.00002 -0.00011 0.00181 0.00170 1.13190 D82 -3.13706 0.00000 0.00000 0.00158 0.00158 -3.13548 D83 3.14030 0.00001 0.00121 0.00089 0.00210 -3.14079 D84 -1.04627 0.00001 0.00114 0.00091 0.00205 -1.04423 D85 1.04384 0.00000 0.00118 0.00077 0.00195 1.04579 D86 1.00944 0.00000 0.00110 0.00077 0.00187 1.01131 D87 3.10606 0.00000 0.00102 0.00079 0.00182 3.10787 D88 -1.08702 -0.00001 0.00107 0.00065 0.00172 -1.08530 D89 -1.01147 0.00000 0.00095 0.00086 0.00181 -1.00966 D90 1.08515 0.00001 0.00087 0.00089 0.00176 1.08691 D91 -3.10792 0.00000 0.00092 0.00074 0.00166 -3.10626 D92 -2.89148 -0.00003 -0.00253 -0.00028 -0.00280 -2.89428 D93 1.34235 -0.00012 -0.00264 -0.00095 -0.00359 1.33876 D94 -0.82013 -0.00005 -0.00235 -0.00062 -0.00297 -0.82310 D95 -3.00605 -0.00003 -0.00256 -0.00151 -0.00406 -3.01011 D96 -0.91895 -0.00001 -0.00228 -0.00136 -0.00363 -0.92258 D97 1.16327 -0.00002 -0.00233 -0.00146 -0.00379 1.15949 D98 -0.97929 0.00003 -0.00162 -0.00118 -0.00280 -0.98209 D99 1.10781 0.00005 -0.00134 -0.00103 -0.00237 1.10544 D100 -3.09316 0.00003 -0.00139 -0.00114 -0.00252 -3.09568 D101 1.26976 -0.00004 -0.00296 -0.00117 -0.00413 1.26563 D102 -2.92633 -0.00002 -0.00267 -0.00103 -0.00370 -2.93003 D103 -0.84410 -0.00004 -0.00272 -0.00113 -0.00386 -0.84796 D104 -3.13195 0.00002 -0.00278 -0.00082 -0.00361 -3.13556 D105 -1.02474 0.00000 -0.00283 -0.00098 -0.00382 -1.02856 D106 1.06441 0.00002 -0.00273 -0.00081 -0.00355 1.06086 D107 1.18280 -0.00003 -0.00358 -0.00114 -0.00472 1.17809 D108 -2.99318 -0.00005 -0.00364 -0.00129 -0.00493 -2.99810 D109 -0.90402 -0.00003 -0.00354 -0.00113 -0.00466 -0.90869 D110 -1.04679 0.00001 -0.00252 -0.00115 -0.00367 -1.05046 D111 1.06041 -0.00001 -0.00258 -0.00131 -0.00388 1.05654 D112 -3.13362 0.00001 -0.00247 -0.00114 -0.00361 -3.13723 D113 1.07715 0.00001 -0.00052 0.00070 0.00019 1.07733 D114 -3.00800 -0.00002 -0.00101 0.00071 -0.00029 -3.00828 D115 -0.93541 0.00001 -0.00064 0.00092 0.00028 -0.93513 D116 3.04526 0.00001 0.00012 0.00045 0.00058 3.04583 D117 -1.03989 -0.00001 -0.00037 0.00047 0.00010 -1.03978 D118 1.03270 0.00001 0.00000 0.00068 0.00067 1.03337 D119 -1.02388 0.00002 -0.00112 0.00087 -0.00024 -1.02413 D120 1.17416 -0.00001 -0.00161 0.00089 -0.00072 1.17344 D121 -3.03644 0.00002 -0.00124 0.00109 -0.00015 -3.03659 D122 -1.13716 -0.00001 0.00036 0.00074 0.00110 -1.13606 D123 0.96718 -0.00001 0.00078 0.00063 0.00141 0.96859 D124 3.02636 -0.00001 0.00064 0.00060 0.00123 3.02759 D125 2.92065 0.00003 0.00058 0.00107 0.00164 2.92228 D126 -1.25820 0.00003 0.00099 0.00096 0.00194 -1.25625 D127 0.80098 0.00003 0.00085 0.00093 0.00177 0.80275 D128 0.87258 0.00001 0.00014 0.00095 0.00109 0.87366 D129 2.97692 0.00001 0.00055 0.00084 0.00139 2.97831 D130 -1.24709 0.00001 0.00041 0.00081 0.00122 -1.24587 D131 0.67732 0.00000 -0.00209 -0.00107 -0.00316 0.67416 D132 -1.44574 0.00000 -0.00133 -0.00161 -0.00294 -1.44868 D133 2.82886 0.00001 -0.00129 -0.00140 -0.00268 2.82618 D134 -1.42493 0.00000 -0.00240 -0.00086 -0.00326 -1.42819 D135 2.73519 0.00000 -0.00164 -0.00140 -0.00304 2.73215 D136 0.72661 0.00001 -0.00159 -0.00119 -0.00278 0.72383 D137 2.81907 -0.00001 -0.00232 -0.00074 -0.00306 2.81601 D138 0.69601 -0.00001 -0.00156 -0.00129 -0.00284 0.69316 D139 -1.31258 0.00000 -0.00151 -0.00108 -0.00258 -1.31516 D140 -0.12524 0.00002 0.00158 0.00091 0.00249 -0.12275 D141 3.02857 0.00001 0.00225 0.00178 0.00403 3.03259 D142 2.00844 0.00004 0.00108 0.00139 0.00247 2.01091 D143 -1.12094 0.00003 0.00176 0.00226 0.00401 -1.11693 D144 -2.28019 0.00002 0.00094 0.00121 0.00215 -2.27804 D145 0.87362 0.00001 0.00161 0.00208 0.00369 0.87731 D146 0.01850 -0.00001 0.00131 -0.00038 0.00093 0.01942 D147 3.12698 0.00000 0.00116 0.00067 0.00182 3.12881 D148 -3.13605 0.00000 0.00060 -0.00131 -0.00071 -3.13676 D149 -0.02756 0.00000 0.00044 -0.00025 0.00019 -0.02738 D150 -1.06611 0.00002 0.00120 -0.00014 0.00107 -1.06504 D151 1.00067 0.00001 0.00135 -0.00024 0.00110 1.00178 D152 3.10807 0.00001 0.00143 -0.00027 0.00117 3.10924 D153 2.08761 0.00001 0.00187 0.00073 0.00260 2.09021 D154 -2.12879 0.00000 0.00202 0.00062 0.00263 -2.12616 D155 -0.02139 0.00000 0.00210 0.00060 0.00270 -0.01870 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.043904 0.001800 NO RMS Displacement 0.009877 0.001200 NO Predicted change in Energy=-4.006831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260514 -0.403226 0.492990 2 6 0 -0.760799 -0.201281 0.673900 3 6 0 -0.151462 0.991271 0.244547 4 6 0 1.230587 1.197862 0.352086 5 6 0 2.047735 0.232935 0.934831 6 6 0 1.451618 -0.928886 1.439534 7 6 0 0.075312 -1.127250 1.324912 8 8 0 -0.517560 -2.240626 1.872545 9 1 0 0.174716 -2.782571 2.281682 10 1 0 2.061232 -1.681245 1.939371 11 6 0 3.547957 0.421456 1.004776 12 6 0 4.282492 -0.143940 -0.227687 13 6 0 5.804449 0.030505 -0.157554 14 6 0 6.539208 -0.526152 -1.384058 15 6 0 8.060097 -0.358057 -1.305990 16 1 0 8.554216 -0.764376 -2.195994 17 1 0 8.338652 0.699888 -1.224456 18 1 0 8.471983 -0.875889 -0.430899 19 1 0 6.294051 -1.591567 -1.499662 20 1 0 6.161513 -0.028312 -2.288315 21 1 0 6.044921 1.098355 -0.044757 22 1 0 6.186751 -0.463183 0.748676 23 1 0 4.037678 -1.210184 -0.332376 24 1 0 3.894102 0.347075 -1.130485 25 1 0 3.781017 1.490037 1.100683 26 1 0 3.939878 -0.065716 1.908029 27 1 0 1.638615 2.135482 -0.013581 28 8 0 -0.850867 2.030301 -0.303549 29 6 0 -2.295402 2.071707 -0.128946 30 6 0 -2.746272 3.119539 -1.148820 31 1 0 -3.809596 3.351433 -1.035629 32 1 0 -2.176876 4.042668 -1.000990 33 1 0 -2.569863 2.769204 -2.171304 34 6 0 -2.605697 2.542255 1.298836 35 1 0 -3.687386 2.579797 1.468888 36 1 0 -2.164151 1.878504 2.047736 37 1 0 -2.198490 3.546308 1.456543 38 6 0 -2.830587 0.667169 -0.461850 39 6 0 -4.355569 0.503161 -0.525825 40 6 0 -4.708650 -0.850816 -1.167277 41 6 0 -3.785420 -1.978300 -0.753084 42 6 0 -2.683557 -1.773137 -0.018540 43 1 0 -2.064548 -2.618870 0.259716 44 6 0 -4.174349 -3.352692 -1.236384 45 1 0 -5.159513 -3.648112 -0.848030 46 1 0 -4.251665 -3.381905 -2.332892 47 1 0 -3.447471 -4.110908 -0.928327 48 1 0 -4.679177 -0.759507 -2.265311 49 1 0 -5.748720 -1.118968 -0.930110 50 1 0 -4.773054 0.553097 0.488944 51 1 0 -4.823176 1.310672 -1.100171 52 1 0 -2.432830 0.444139 -1.463213 53 1 0 -2.732452 -0.267484 1.481881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4360682 0.1115220 0.1004099 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.6035574126 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002815 -0.000086 -0.000614 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759237802 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046928 0.000115185 0.000143549 2 6 0.000059188 -0.000147576 -0.000442568 3 6 -0.000068147 0.000119021 0.000084532 4 6 0.000128568 0.000013175 0.000094182 5 6 0.000063942 0.000052695 0.000039224 6 6 -0.000143769 -0.000088462 0.000020650 7 6 -0.000052605 0.000075282 0.000165872 8 8 -0.000010748 -0.000054428 -0.000007333 9 1 -0.000014884 0.000042313 -0.000009714 10 1 0.000021702 -0.000000741 -0.000012894 11 6 -0.000025967 -0.000006695 -0.000049840 12 6 -0.000002904 0.000028983 0.000094416 13 6 -0.000004955 -0.000047060 -0.000081317 14 6 -0.000001441 0.000047656 0.000057720 15 6 -0.000000238 -0.000020576 -0.000019453 16 1 0.000002100 0.000002891 -0.000003316 17 1 0.000006254 0.000008543 0.000004413 18 1 -0.000000098 0.000010264 -0.000001469 19 1 -0.000004452 -0.000010555 -0.000015029 20 1 0.000004823 -0.000013013 -0.000013224 21 1 0.000006878 0.000012179 0.000012958 22 1 0.000002290 0.000029498 0.000018353 23 1 -0.000005204 -0.000019825 -0.000011437 24 1 0.000005773 -0.000012999 -0.000024648 25 1 0.000016394 -0.000018978 0.000017058 26 1 0.000007286 0.000016650 0.000019884 27 1 -0.000013644 0.000016221 -0.000023408 28 8 0.000043383 -0.000155088 0.000088959 29 6 0.000003630 0.000146383 -0.000056636 30 6 0.000062773 0.000012081 -0.000043336 31 1 0.000005257 0.000001180 -0.000012833 32 1 -0.000011806 0.000000217 0.000004536 33 1 -0.000043464 0.000011877 0.000014226 34 6 -0.000016733 0.000022205 0.000020414 35 1 0.000003834 -0.000034296 -0.000019698 36 1 0.000014662 -0.000028661 0.000003749 37 1 0.000006389 -0.000015342 -0.000006463 38 6 0.000026276 -0.000114213 -0.000128368 39 6 -0.000046820 0.000028387 0.000056522 40 6 -0.000043130 0.000011370 0.000103835 41 6 0.000113516 -0.000041324 0.000015960 42 6 -0.000034522 -0.000071602 -0.000061467 43 1 0.000010533 0.000039230 0.000011709 44 6 -0.000026659 0.000022221 0.000020110 45 1 -0.000007249 -0.000018567 -0.000019530 46 1 0.000009773 0.000003496 -0.000003073 47 1 0.000002639 0.000004326 -0.000000678 48 1 -0.000029080 -0.000011574 -0.000034629 49 1 -0.000005202 0.000015202 -0.000038408 50 1 -0.000002868 0.000019726 -0.000005609 51 1 0.000001623 -0.000016215 0.000024334 52 1 0.000016760 -0.000002681 0.000021530 53 1 0.000017272 0.000022013 -0.000012314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442568 RMS 0.000060356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187559 RMS 0.000025932 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -7.07D-06 DEPred=-4.01D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 1.4270D+00 1.3855D-01 Trust test= 1.77D+00 RLast= 4.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00227 0.00241 0.00278 0.00280 Eigenvalues --- 0.00289 0.00308 0.00349 0.00622 0.00688 Eigenvalues --- 0.01031 0.01114 0.01218 0.01530 0.01669 Eigenvalues --- 0.01841 0.01972 0.02177 0.02602 0.02718 Eigenvalues --- 0.02784 0.02845 0.02851 0.02872 0.02946 Eigenvalues --- 0.02979 0.03368 0.03393 0.03405 0.03714 Eigenvalues --- 0.03855 0.04003 0.04063 0.04732 0.04741 Eigenvalues --- 0.04753 0.04800 0.05101 0.05170 0.05388 Eigenvalues --- 0.05410 0.05416 0.05421 0.05428 0.05453 Eigenvalues --- 0.05566 0.05633 0.05635 0.06049 0.06758 Eigenvalues --- 0.07022 0.07158 0.07854 0.08406 0.08409 Eigenvalues --- 0.08422 0.08441 0.08636 0.09409 0.09619 Eigenvalues --- 0.11827 0.12266 0.12277 0.12292 0.12873 Eigenvalues --- 0.13532 0.15843 0.15961 0.15992 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16014 0.16046 Eigenvalues --- 0.16079 0.16348 0.16486 0.16608 0.18630 Eigenvalues --- 0.19304 0.21313 0.21834 0.21899 0.21931 Eigenvalues --- 0.22040 0.23357 0.23402 0.23697 0.24660 Eigenvalues --- 0.24883 0.25006 0.25816 0.27640 0.27698 Eigenvalues --- 0.28097 0.28275 0.28530 0.28772 0.28801 Eigenvalues --- 0.28817 0.29006 0.29227 0.30228 0.30938 Eigenvalues --- 0.31096 0.31380 0.31802 0.31939 0.31947 Eigenvalues --- 0.31963 0.31971 0.31988 0.32011 0.32025 Eigenvalues --- 0.32033 0.32048 0.32052 0.32071 0.32104 Eigenvalues --- 0.32125 0.32133 0.32151 0.32168 0.32177 Eigenvalues --- 0.32201 0.32217 0.32225 0.32230 0.32263 Eigenvalues --- 0.32407 0.32550 0.33182 0.33331 0.33388 Eigenvalues --- 0.34394 0.36863 0.41503 0.46414 0.49057 Eigenvalues --- 0.51969 0.52708 0.53246 0.53886 0.55213 Eigenvalues --- 0.56406 0.56710 0.61062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.22747523D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42880 -0.34126 -0.10650 -0.00259 0.02156 Iteration 1 RMS(Cart)= 0.01039791 RMS(Int)= 0.00003828 Iteration 2 RMS(Cart)= 0.00006219 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87999 -0.00012 -0.00012 -0.00028 -0.00041 2.87959 R2 2.91682 0.00002 0.00008 0.00007 0.00015 2.91697 R3 2.87666 0.00003 0.00006 0.00005 0.00011 2.87677 R4 2.08646 0.00002 -0.00007 0.00003 -0.00004 2.08643 R5 2.65761 0.00011 -0.00017 0.00006 -0.00011 2.65750 R6 2.65929 0.00019 0.00007 0.00029 0.00036 2.65966 R7 2.64852 0.00008 0.00010 0.00015 0.00025 2.64877 R8 2.58358 0.00005 0.00011 0.00004 0.00015 2.58373 R9 2.63100 0.00005 0.00032 -0.00015 0.00017 2.63117 R10 2.05219 -0.00002 -0.00009 -0.00005 -0.00014 2.05205 R11 2.64555 0.00011 0.00024 0.00016 0.00039 2.64595 R12 2.86036 0.00000 0.00010 -0.00007 0.00003 2.86039 R13 2.63663 0.00004 0.00023 -0.00014 0.00009 2.63672 R14 2.05929 -0.00002 -0.00006 -0.00002 -0.00008 2.05921 R15 2.59864 0.00003 -0.00018 0.00005 -0.00014 2.59850 R16 1.83249 0.00000 0.00000 0.00001 0.00001 1.83251 R17 2.91421 0.00000 0.00000 0.00002 0.00002 2.91423 R18 2.07473 0.00001 -0.00010 -0.00002 -0.00011 2.07462 R19 2.07595 0.00001 0.00000 0.00004 0.00005 2.07600 R20 2.89794 -0.00004 -0.00002 -0.00011 -0.00014 2.89781 R21 2.07678 0.00002 -0.00006 0.00005 0.00000 2.07678 R22 2.07611 0.00002 -0.00002 0.00004 0.00003 2.07613 R23 2.89939 -0.00001 0.00006 -0.00004 0.00002 2.89940 R24 2.07943 0.00001 -0.00004 0.00004 -0.00001 2.07943 R25 2.07967 0.00002 -0.00004 0.00004 0.00000 2.07968 R26 2.89533 -0.00002 0.00001 -0.00007 -0.00006 2.89526 R27 2.07747 0.00002 -0.00006 0.00004 -0.00001 2.07746 R28 2.07713 0.00001 -0.00005 0.00003 -0.00002 2.07712 R29 2.07126 0.00000 -0.00003 -0.00002 -0.00005 2.07121 R30 2.07310 0.00001 -0.00002 0.00002 0.00000 2.07310 R31 2.07318 0.00000 -0.00004 0.00000 -0.00003 2.07315 R32 2.75076 0.00013 -0.00081 0.00027 -0.00054 2.75022 R33 2.89158 0.00002 0.00004 -0.00001 0.00004 2.89161 R34 2.90075 -0.00005 0.00017 -0.00013 0.00004 2.90079 R35 2.90918 0.00005 0.00021 0.00018 0.00038 2.90956 R36 2.06771 0.00001 -0.00005 0.00001 -0.00004 2.06768 R37 2.06857 0.00000 -0.00004 0.00001 -0.00003 2.06854 R38 2.06951 -0.00002 -0.00001 -0.00006 -0.00007 2.06944 R39 2.07042 0.00001 -0.00007 0.00002 -0.00005 2.07036 R40 2.06697 -0.00002 -0.00005 -0.00006 -0.00011 2.06686 R41 2.06907 -0.00001 -0.00003 -0.00002 -0.00004 2.06902 R42 2.90094 -0.00008 0.00004 -0.00022 -0.00018 2.90075 R43 2.07928 0.00001 -0.00004 0.00001 -0.00003 2.07925 R44 2.90882 0.00000 0.00023 -0.00002 0.00021 2.90903 R45 2.07573 0.00002 -0.00008 0.00005 -0.00002 2.07570 R46 2.07061 -0.00001 -0.00001 -0.00004 -0.00005 2.07056 R47 2.86288 -0.00007 0.00007 -0.00017 -0.00010 2.86278 R48 2.08289 0.00000 -0.00003 -0.00002 -0.00005 2.08284 R49 2.07861 0.00004 -0.00006 0.00010 0.00004 2.07865 R50 2.53234 -0.00002 0.00001 -0.00002 -0.00002 2.53232 R51 2.84954 0.00000 -0.00003 0.00001 -0.00002 2.84952 R52 2.04917 -0.00001 -0.00001 -0.00001 -0.00002 2.04915 R53 2.07753 0.00001 -0.00004 0.00003 0.00000 2.07753 R54 2.07798 0.00000 -0.00002 0.00000 -0.00002 2.07796 R55 2.06849 -0.00001 -0.00001 -0.00003 -0.00004 2.06845 A1 1.92302 0.00001 0.00036 0.00003 0.00039 1.92341 A2 2.01818 -0.00001 -0.00023 -0.00009 -0.00031 2.01786 A3 1.87340 0.00000 -0.00003 0.00021 0.00018 1.87358 A4 1.88974 -0.00001 -0.00002 -0.00026 -0.00028 1.88945 A5 1.88697 -0.00001 -0.00013 -0.00007 -0.00019 1.88678 A6 1.86797 0.00002 0.00004 0.00018 0.00022 1.86819 A7 2.09727 0.00005 0.00018 0.00015 0.00033 2.09760 A8 2.15603 0.00006 -0.00040 0.00012 -0.00028 2.15575 A9 2.02838 -0.00011 0.00022 -0.00030 -0.00008 2.02830 A10 2.12801 0.00008 0.00013 0.00016 0.00028 2.12829 A11 2.14741 -0.00004 -0.00045 0.00001 -0.00044 2.14697 A12 2.00776 -0.00004 0.00032 -0.00017 0.00016 2.00792 A13 2.10449 -0.00003 -0.00032 -0.00002 -0.00035 2.10414 A14 2.06228 0.00000 0.00035 -0.00007 0.00028 2.06256 A15 2.11624 0.00003 -0.00002 0.00009 0.00007 2.11632 A16 2.06706 0.00002 0.00025 0.00001 0.00026 2.06732 A17 2.11150 0.00001 0.00004 0.00017 0.00021 2.11171 A18 2.10451 -0.00003 -0.00029 -0.00018 -0.00047 2.10404 A19 2.10412 -0.00001 -0.00016 -0.00002 -0.00018 2.10394 A20 2.09453 0.00001 0.00005 0.00001 0.00006 2.09459 A21 2.08443 0.00000 0.00012 0.00000 0.00012 2.08456 A22 2.13004 0.00005 -0.00013 0.00016 0.00003 2.13007 A23 2.04972 -0.00005 -0.00029 -0.00015 -0.00044 2.04928 A24 2.10328 0.00000 0.00042 0.00000 0.00042 2.10370 A25 1.88885 0.00003 0.00012 0.00014 0.00025 1.88911 A26 1.97088 0.00002 -0.00017 -0.00004 -0.00021 1.97067 A27 1.91310 0.00000 0.00005 0.00002 0.00007 1.91317 A28 1.91385 0.00001 0.00001 0.00018 0.00019 1.91404 A29 1.90238 -0.00001 -0.00002 0.00002 0.00000 1.90239 A30 1.90138 -0.00002 0.00008 -0.00014 -0.00006 1.90132 A31 1.85883 0.00000 0.00005 -0.00004 0.00001 1.85884 A32 1.97628 -0.00001 0.00024 0.00002 0.00025 1.97653 A33 1.90259 0.00000 0.00009 -0.00006 0.00003 1.90261 A34 1.90127 0.00000 -0.00015 0.00000 -0.00015 1.90112 A35 1.91326 0.00001 -0.00007 -0.00002 -0.00009 1.91317 A36 1.91516 0.00001 -0.00002 0.00015 0.00013 1.91529 A37 1.85104 -0.00001 -0.00011 -0.00010 -0.00020 1.85083 A38 1.97953 0.00000 -0.00018 0.00005 -0.00014 1.97940 A39 1.90918 0.00000 0.00011 0.00005 0.00016 1.90934 A40 1.90858 0.00000 0.00007 0.00002 0.00009 1.90866 A41 1.90643 0.00000 -0.00004 -0.00001 -0.00005 1.90638 A42 1.90620 0.00000 0.00007 0.00002 0.00009 1.90630 A43 1.84939 -0.00001 -0.00001 -0.00014 -0.00015 1.84924 A44 1.97669 0.00001 0.00000 0.00008 0.00008 1.97677 A45 1.90591 -0.00001 0.00006 -0.00006 -0.00001 1.90591 A46 1.90578 0.00000 -0.00014 0.00003 -0.00011 1.90568 A47 1.91033 0.00000 0.00009 -0.00001 0.00008 1.91041 A48 1.91062 0.00000 0.00001 0.00004 0.00006 1.91068 A49 1.85022 -0.00001 -0.00002 -0.00010 -0.00012 1.85010 A50 1.94492 0.00000 0.00005 -0.00002 0.00003 1.94495 A51 1.94082 0.00000 -0.00013 0.00006 -0.00007 1.94076 A52 1.94072 -0.00001 0.00007 -0.00005 0.00002 1.94074 A53 1.87903 0.00000 0.00003 -0.00001 0.00002 1.87905 A54 1.87912 0.00001 0.00001 0.00003 0.00004 1.87916 A55 1.87609 0.00000 -0.00002 -0.00002 -0.00004 1.87605 A56 2.07282 -0.00003 0.00003 -0.00020 -0.00017 2.07265 A57 1.80487 0.00001 0.00013 0.00001 0.00014 1.80501 A58 1.89747 0.00001 0.00049 0.00000 0.00048 1.89795 A59 1.86826 -0.00001 -0.00003 -0.00004 -0.00007 1.86819 A60 1.92888 0.00000 0.00002 -0.00011 -0.00009 1.92878 A61 1.95865 0.00000 -0.00015 0.00000 -0.00015 1.95850 A62 1.99384 0.00000 -0.00038 0.00013 -0.00025 1.99360 A63 1.94177 0.00002 0.00000 0.00009 0.00009 1.94186 A64 1.91156 -0.00001 0.00014 -0.00001 0.00014 1.91170 A65 1.93453 -0.00006 -0.00023 -0.00028 -0.00051 1.93403 A66 1.88893 0.00000 0.00014 0.00004 0.00018 1.88911 A67 1.89750 0.00002 -0.00001 0.00010 0.00008 1.89758 A68 1.88817 0.00003 -0.00004 0.00007 0.00004 1.88821 A69 1.93312 -0.00005 -0.00023 -0.00012 -0.00035 1.93277 A70 1.94898 -0.00003 0.00003 -0.00008 -0.00005 1.94893 A71 1.91761 0.00000 -0.00007 -0.00003 -0.00010 1.91751 A72 1.88922 0.00003 0.00004 0.00014 0.00018 1.88940 A73 1.88957 0.00002 0.00010 0.00005 0.00016 1.88973 A74 1.88360 0.00002 0.00014 0.00005 0.00019 1.88379 A75 1.95037 0.00000 -0.00019 0.00008 -0.00011 1.95026 A76 1.89504 -0.00002 -0.00027 -0.00022 -0.00049 1.89455 A77 1.86388 0.00001 0.00003 0.00005 0.00008 1.86396 A78 2.03962 0.00000 0.00038 -0.00003 0.00035 2.03997 A79 1.82974 -0.00001 0.00001 -0.00005 -0.00004 1.82970 A80 1.87499 0.00002 0.00005 0.00019 0.00024 1.87523 A81 1.91687 0.00001 0.00017 0.00003 0.00020 1.91707 A82 1.91156 0.00000 -0.00008 0.00005 -0.00003 1.91153 A83 1.94663 -0.00002 0.00003 -0.00020 -0.00017 1.94647 A84 1.91537 0.00000 0.00011 0.00011 0.00022 1.91559 A85 1.90914 0.00000 -0.00019 -0.00002 -0.00020 1.90894 A86 1.86351 0.00001 -0.00005 0.00003 -0.00002 1.86348 A87 1.98332 0.00001 0.00040 0.00008 0.00048 1.98380 A88 1.91361 0.00002 -0.00005 0.00018 0.00013 1.91374 A89 1.91929 -0.00001 -0.00008 -0.00010 -0.00018 1.91911 A90 1.89412 -0.00001 -0.00027 -0.00005 -0.00033 1.89380 A91 1.91330 0.00000 0.00003 0.00003 0.00006 1.91336 A92 1.83410 -0.00001 -0.00007 -0.00015 -0.00023 1.83388 A93 2.13768 0.00000 0.00002 -0.00004 -0.00003 2.13765 A94 2.01919 0.00000 -0.00009 0.00004 -0.00005 2.01914 A95 2.12623 0.00000 0.00006 0.00002 0.00008 2.12631 A96 2.15373 -0.00001 -0.00040 -0.00003 -0.00043 2.15331 A97 2.04542 -0.00003 0.00035 -0.00018 0.00017 2.04559 A98 2.08361 0.00004 0.00006 0.00019 0.00026 2.08387 A99 1.94210 0.00003 0.00004 0.00021 0.00025 1.94235 A100 1.94116 -0.00002 0.00013 -0.00021 -0.00008 1.94108 A101 1.94967 0.00000 -0.00008 0.00002 -0.00006 1.94961 A102 1.85678 -0.00001 -0.00009 -0.00006 -0.00015 1.85663 A103 1.88548 0.00000 -0.00002 0.00003 0.00001 1.88549 A104 1.88486 0.00001 0.00002 0.00000 0.00002 1.88488 D1 0.22944 0.00001 -0.00123 0.00005 -0.00118 0.22826 D2 -2.97339 -0.00001 -0.00113 -0.00059 -0.00172 -2.97511 D3 2.37889 0.00000 -0.00115 -0.00033 -0.00148 2.37741 D4 -0.82394 -0.00003 -0.00104 -0.00097 -0.00202 -0.82596 D5 -1.82136 0.00002 -0.00126 -0.00001 -0.00127 -1.82263 D6 1.25899 -0.00001 -0.00115 -0.00065 -0.00180 1.25719 D7 -0.78535 -0.00001 0.00143 0.00028 0.00171 -0.78365 D8 -3.06016 0.00000 0.00130 0.00043 0.00172 -3.05843 D9 1.20609 -0.00001 0.00136 0.00029 0.00165 1.20773 D10 -3.00811 0.00000 0.00149 0.00055 0.00203 -3.00608 D11 1.00027 0.00001 0.00136 0.00070 0.00205 1.00232 D12 -1.01667 0.00000 0.00142 0.00056 0.00198 -1.01470 D13 1.25703 -0.00001 0.00152 0.00050 0.00202 1.25906 D14 -1.01777 0.00001 0.00138 0.00066 0.00204 -1.01573 D15 -3.03471 -0.00001 0.00145 0.00052 0.00196 -3.03275 D16 -2.63009 0.00000 -0.00220 0.00005 -0.00216 -2.63225 D17 0.54306 0.00001 -0.00265 0.00031 -0.00234 0.54072 D18 -0.46321 0.00000 -0.00192 -0.00018 -0.00209 -0.46530 D19 2.70994 0.00001 -0.00237 0.00009 -0.00228 2.70766 D20 1.56718 -0.00002 -0.00205 -0.00029 -0.00235 1.56484 D21 -1.54286 -0.00001 -0.00250 -0.00003 -0.00253 -1.54539 D22 -3.10388 -0.00002 0.00010 -0.00015 -0.00005 -3.10393 D23 0.03876 -0.00003 -0.00008 -0.00065 -0.00073 0.03803 D24 0.09460 0.00000 0.00002 0.00043 0.00046 0.09506 D25 -3.04594 -0.00001 -0.00016 -0.00006 -0.00022 -3.04617 D26 3.10881 0.00001 -0.00003 0.00013 0.00010 3.10891 D27 -0.05117 0.00002 0.00020 0.00033 0.00053 -0.05065 D28 -0.09179 -0.00001 0.00008 -0.00048 -0.00040 -0.09219 D29 3.03141 0.00000 0.00031 -0.00028 0.00003 3.03143 D30 -0.03692 -0.00001 0.00010 -0.00034 -0.00025 -0.03717 D31 3.12451 0.00000 -0.00066 -0.00007 -0.00073 3.12378 D32 3.10370 0.00001 0.00027 0.00011 0.00039 3.10409 D33 -0.01805 0.00002 -0.00049 0.00039 -0.00010 -0.01815 D34 0.28700 0.00004 0.00168 0.00085 0.00253 0.28953 D35 -2.85361 0.00002 0.00151 0.00038 0.00189 -2.85172 D36 -0.02818 0.00001 -0.00029 0.00024 -0.00005 -0.02823 D37 3.09757 0.00000 -0.00049 -0.00019 -0.00068 3.09690 D38 3.09295 0.00000 0.00049 -0.00004 0.00045 3.09340 D39 -0.06448 -0.00001 0.00029 -0.00047 -0.00017 -0.06466 D40 0.03104 -0.00001 0.00038 -0.00028 0.00010 0.03114 D41 -3.09549 0.00000 0.00012 0.00009 0.00021 -3.09528 D42 -3.09478 -0.00001 0.00058 0.00014 0.00071 -3.09406 D43 0.06188 0.00000 0.00031 0.00051 0.00082 0.06271 D44 -1.56910 -0.00002 -0.00614 -0.00886 -0.01501 -1.58410 D45 0.55549 -0.00002 -0.00624 -0.00886 -0.01509 0.54040 D46 2.59025 -0.00002 -0.00614 -0.00879 -0.01493 2.57532 D47 1.55632 -0.00003 -0.00634 -0.00930 -0.01564 1.54068 D48 -2.60228 -0.00003 -0.00643 -0.00929 -0.01572 -2.61800 D49 -0.56752 -0.00002 -0.00634 -0.00922 -0.01556 -0.58308 D50 0.03114 0.00002 -0.00029 0.00043 0.00014 0.03128 D51 -3.09150 0.00001 -0.00052 0.00023 -0.00029 -3.09179 D52 -3.12543 0.00001 -0.00003 0.00005 0.00003 -3.12540 D53 0.03511 0.00000 -0.00025 -0.00015 -0.00040 0.03471 D54 3.13997 0.00003 0.00138 0.00006 0.00144 3.14141 D55 -0.01972 0.00004 0.00160 0.00026 0.00186 -0.01786 D56 -3.13132 0.00000 0.00009 -0.00044 -0.00035 -3.13167 D57 -0.99671 0.00000 0.00022 -0.00049 -0.00027 -0.99698 D58 1.01578 -0.00001 0.00006 -0.00064 -0.00058 1.01519 D59 1.02125 -0.00001 0.00014 -0.00045 -0.00031 1.02094 D60 -3.12733 -0.00001 0.00028 -0.00050 -0.00023 -3.12755 D61 -1.11484 -0.00002 0.00012 -0.00065 -0.00054 -1.11538 D62 -1.00046 0.00001 0.00005 -0.00034 -0.00029 -1.00075 D63 1.13415 0.00001 0.00018 -0.00039 -0.00021 1.13394 D64 -3.13655 0.00000 0.00002 -0.00054 -0.00052 -3.13707 D65 -3.13803 -0.00001 0.00186 -0.00189 -0.00003 -3.13806 D66 -1.00515 0.00000 0.00175 -0.00183 -0.00008 -1.00523 D67 1.01303 -0.00001 0.00184 -0.00196 -0.00012 1.01291 D68 1.01651 -0.00001 0.00163 -0.00181 -0.00018 1.01633 D69 -3.13381 0.00000 0.00153 -0.00175 -0.00022 -3.13403 D70 -1.11563 -0.00001 0.00162 -0.00188 -0.00027 -1.11589 D71 -1.00968 0.00000 0.00181 -0.00176 0.00005 -1.00964 D72 1.12319 0.00000 0.00170 -0.00170 0.00000 1.12319 D73 3.14137 -0.00001 0.00179 -0.00184 -0.00004 3.14133 D74 -3.13510 0.00000 0.00069 0.00009 0.00079 -3.13431 D75 -1.00155 0.00001 0.00085 0.00009 0.00094 -1.00061 D76 1.01426 -0.00001 0.00078 -0.00004 0.00074 1.01499 D77 1.01369 0.00000 0.00072 0.00000 0.00072 1.01440 D78 -3.13595 0.00000 0.00087 0.00000 0.00087 -3.13508 D79 -1.12014 -0.00001 0.00080 -0.00013 0.00066 -1.11948 D80 -1.00165 0.00001 0.00071 0.00017 0.00088 -1.00077 D81 1.13190 0.00001 0.00086 0.00017 0.00103 1.13293 D82 -3.13548 0.00000 0.00079 0.00003 0.00082 -3.13466 D83 -3.14079 0.00000 0.00117 -0.00027 0.00090 -3.13989 D84 -1.04423 0.00000 0.00115 -0.00025 0.00090 -1.04332 D85 1.04579 0.00000 0.00108 -0.00026 0.00082 1.04661 D86 1.01131 0.00000 0.00103 -0.00023 0.00080 1.01211 D87 3.10787 0.00000 0.00101 -0.00021 0.00080 3.10867 D88 -1.08530 0.00000 0.00094 -0.00023 0.00072 -1.08458 D89 -1.00966 0.00000 0.00100 -0.00014 0.00086 -1.00879 D90 1.08691 0.00001 0.00098 -0.00012 0.00086 1.08777 D91 -3.10626 0.00000 0.00092 -0.00013 0.00078 -3.10548 D92 -2.89428 -0.00002 -0.00156 -0.00039 -0.00195 -2.89622 D93 1.33876 -0.00002 -0.00186 -0.00027 -0.00213 1.33663 D94 -0.82310 -0.00002 -0.00167 -0.00041 -0.00208 -0.82518 D95 -3.01011 -0.00001 -0.00204 0.00035 -0.00169 -3.01180 D96 -0.92258 0.00000 -0.00177 0.00045 -0.00133 -0.92391 D97 1.15949 -0.00001 -0.00187 0.00036 -0.00151 1.15798 D98 -0.98209 0.00000 -0.00140 0.00030 -0.00110 -0.98319 D99 1.10544 0.00001 -0.00113 0.00040 -0.00073 1.10471 D100 -3.09568 0.00000 -0.00122 0.00031 -0.00091 -3.09659 D101 1.26563 0.00000 -0.00201 0.00039 -0.00162 1.26401 D102 -2.93003 0.00001 -0.00175 0.00049 -0.00126 -2.93129 D103 -0.84796 0.00000 -0.00184 0.00040 -0.00144 -0.84940 D104 -3.13556 0.00001 -0.00162 0.00203 0.00042 -3.13514 D105 -1.02856 0.00001 -0.00170 0.00208 0.00037 -1.02819 D106 1.06086 0.00001 -0.00156 0.00206 0.00051 1.06137 D107 1.17809 0.00000 -0.00205 0.00208 0.00003 1.17812 D108 -2.99810 -0.00001 -0.00214 0.00212 -0.00001 -2.99812 D109 -0.90869 0.00000 -0.00199 0.00211 0.00012 -0.90856 D110 -1.05046 0.00000 -0.00155 0.00206 0.00051 -1.04994 D111 1.05654 0.00000 -0.00164 0.00211 0.00047 1.05700 D112 -3.13723 0.00001 -0.00149 0.00209 0.00061 -3.13662 D113 1.07733 0.00001 -0.00011 -0.00011 -0.00022 1.07711 D114 -3.00828 -0.00001 -0.00034 -0.00037 -0.00072 -3.00900 D115 -0.93513 0.00000 -0.00006 -0.00019 -0.00024 -0.93537 D116 3.04583 0.00002 -0.00004 -0.00012 -0.00017 3.04567 D117 -1.03978 -0.00001 -0.00028 -0.00038 -0.00066 -1.04044 D118 1.03337 0.00001 0.00001 -0.00020 -0.00019 1.03319 D119 -1.02413 0.00001 -0.00047 -0.00016 -0.00063 -1.02476 D120 1.17344 -0.00002 -0.00070 -0.00042 -0.00112 1.17231 D121 -3.03659 0.00000 -0.00042 -0.00023 -0.00065 -3.03724 D122 -1.13606 -0.00001 0.00067 -0.00023 0.00044 -1.13562 D123 0.96859 0.00000 0.00086 -0.00005 0.00081 0.96940 D124 3.02759 -0.00001 0.00077 -0.00010 0.00066 3.02826 D125 2.92228 0.00000 0.00087 -0.00013 0.00075 2.92303 D126 -1.25625 0.00001 0.00106 0.00006 0.00112 -1.25513 D127 0.80275 0.00001 0.00097 0.00001 0.00098 0.80373 D128 0.87366 0.00000 0.00059 -0.00018 0.00041 0.87407 D129 2.97831 0.00001 0.00078 0.00001 0.00078 2.97910 D130 -1.24587 0.00000 0.00069 -0.00005 0.00063 -1.24523 D131 0.67416 0.00001 -0.00181 -0.00076 -0.00256 0.67160 D132 -1.44868 0.00001 -0.00169 -0.00088 -0.00257 -1.45126 D133 2.82618 0.00001 -0.00154 -0.00073 -0.00227 2.82391 D134 -1.42819 0.00000 -0.00188 -0.00091 -0.00279 -1.43097 D135 2.73215 0.00000 -0.00177 -0.00103 -0.00280 2.72936 D136 0.72383 0.00000 -0.00161 -0.00089 -0.00250 0.72133 D137 2.81601 -0.00001 -0.00178 -0.00100 -0.00277 2.81324 D138 0.69316 -0.00001 -0.00166 -0.00112 -0.00278 0.69038 D139 -1.31516 -0.00001 -0.00151 -0.00097 -0.00248 -1.31764 D140 -0.12275 0.00002 0.00145 0.00141 0.00286 -0.11989 D141 3.03259 0.00000 0.00232 0.00038 0.00270 3.03530 D142 2.01091 0.00004 0.00146 0.00165 0.00311 2.01402 D143 -1.11693 0.00002 0.00233 0.00063 0.00296 -1.11397 D144 -2.27804 0.00002 0.00125 0.00146 0.00270 -2.27533 D145 0.87731 0.00000 0.00211 0.00043 0.00255 0.87986 D146 0.01942 -0.00001 0.00050 -0.00089 -0.00039 0.01903 D147 3.12881 -0.00002 0.00097 -0.00117 -0.00021 3.12860 D148 -3.13676 0.00001 -0.00042 0.00019 -0.00023 -3.13699 D149 -0.02738 0.00000 0.00004 -0.00009 -0.00004 -0.02742 D150 -1.06504 0.00002 0.00061 0.00077 0.00138 -1.06366 D151 1.00178 0.00001 0.00061 0.00069 0.00130 1.00308 D152 3.10924 0.00000 0.00067 0.00057 0.00124 3.11047 D153 2.09021 0.00000 0.00147 -0.00024 0.00123 2.09143 D154 -2.12616 -0.00001 0.00147 -0.00032 0.00115 -2.12501 D155 -0.01870 -0.00001 0.00153 -0.00045 0.00108 -0.01762 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.049560 0.001800 NO RMS Displacement 0.010398 0.001200 NO Predicted change in Energy=-1.880042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258376 -0.403965 0.493958 2 6 0 -0.759443 -0.195529 0.672158 3 6 0 -0.154923 0.997565 0.237723 4 6 0 1.226572 1.209930 0.342807 5 6 0 2.047788 0.250153 0.928545 6 6 0 1.456543 -0.912036 1.438681 7 6 0 0.080802 -1.115854 1.326259 8 8 0 -0.507910 -2.229094 1.878459 9 1 0 0.186111 -2.766571 2.290538 10 1 0 2.069455 -1.660009 1.940966 11 6 0 3.547533 0.443590 0.995561 12 6 0 4.283778 -0.143691 -0.225608 13 6 0 5.805231 0.035820 -0.158984 14 6 0 6.541157 -0.542818 -1.374576 15 6 0 8.061714 -0.370634 -1.299672 16 1 0 8.556543 -0.792165 -2.182144 17 1 0 8.338319 0.689129 -1.237401 18 1 0 8.474552 -0.871657 -0.415317 19 1 0 6.297778 -1.610634 -1.469961 20 1 0 6.162604 -0.062957 -2.288136 21 1 0 6.043248 1.106210 -0.067020 22 1 0 6.188841 -0.439118 0.756667 23 1 0 4.041690 -1.212375 -0.309721 24 1 0 3.894030 0.328655 -1.137749 25 1 0 3.778053 1.514303 1.070958 26 1 0 3.940367 -0.025232 1.908111 27 1 0 1.630865 2.147303 -0.027394 28 8 0 -0.859135 2.031453 -0.314129 29 6 0 -2.303043 2.068953 -0.135865 30 6 0 -2.760092 3.111868 -1.158054 31 1 0 -3.824208 3.339528 -1.043902 32 1 0 -2.194301 4.037815 -1.014166 33 1 0 -2.583756 2.758801 -2.179571 34 6 0 -2.611751 2.543106 1.291090 35 1 0 -3.693207 2.577158 1.463168 36 1 0 -2.166103 1.883428 2.041076 37 1 0 -2.207889 3.549165 1.444393 38 6 0 -2.834712 0.661459 -0.462804 39 6 0 -4.359182 0.491689 -0.521380 40 6 0 -4.709653 -0.866014 -1.156631 41 6 0 -3.779488 -1.988417 -0.744344 42 6 0 -2.676143 -1.776942 -0.013842 43 1 0 -2.051937 -2.619115 0.263558 44 6 0 -4.163472 -3.365260 -1.224579 45 1 0 -5.146406 -3.664634 -0.833614 46 1 0 -4.243241 -3.396444 -2.320846 47 1 0 -3.432460 -4.119701 -0.917112 48 1 0 -4.686634 -0.778232 -2.255081 49 1 0 -5.747324 -1.137789 -0.913063 50 1 0 -4.773684 0.544335 0.494461 51 1 0 -4.831316 1.295248 -1.097508 52 1 0 -2.439076 0.436551 -1.464569 53 1 0 -2.729598 -0.267694 1.483096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4363210 0.1115250 0.1003599 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.5975343771 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002756 -0.000096 -0.000601 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759243041 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017913 0.000053896 0.000119379 2 6 0.000007008 -0.000080828 -0.000209158 3 6 -0.000017687 0.000057672 0.000032579 4 6 -0.000095758 -0.000019476 0.000046511 5 6 0.000079813 0.000031196 -0.000004515 6 6 -0.000002555 -0.000046103 -0.000092293 7 6 0.000049735 0.000052154 0.000188147 8 8 -0.000060704 -0.000033374 -0.000005956 9 1 -0.000000417 0.000030154 -0.000001071 10 1 -0.000004408 -0.000005908 -0.000001362 11 6 -0.000014118 -0.000007793 -0.000049807 12 6 0.000004767 0.000019174 0.000052861 13 6 -0.000003487 -0.000039971 -0.000048422 14 6 -0.000004453 0.000043339 0.000034692 15 6 0.000005752 -0.000004805 -0.000028101 16 1 0.000001446 -0.000011632 0.000002719 17 1 0.000014616 0.000006353 0.000009567 18 1 -0.000010218 0.000015112 0.000004220 19 1 -0.000014832 -0.000010020 -0.000007322 20 1 0.000014266 -0.000015519 -0.000012658 21 1 0.000018243 0.000010382 0.000007123 22 1 -0.000011027 0.000024146 0.000015397 23 1 -0.000017538 -0.000019459 -0.000009676 24 1 0.000012325 -0.000009353 -0.000012777 25 1 0.000020513 0.000003247 0.000009706 26 1 -0.000001168 0.000013064 0.000025718 27 1 0.000014923 0.000024237 -0.000014679 28 8 0.000041948 -0.000129498 0.000234284 29 6 -0.000037499 0.000144811 -0.000259528 30 6 0.000010257 -0.000026717 -0.000012510 31 1 0.000009162 0.000009189 -0.000020142 32 1 -0.000005563 0.000007529 0.000006658 33 1 -0.000004032 -0.000010512 -0.000000063 34 6 0.000011710 -0.000043958 0.000030697 35 1 0.000001693 -0.000001344 -0.000020151 36 1 -0.000016628 -0.000014420 0.000010204 37 1 0.000005959 0.000013985 -0.000001542 38 6 0.000009742 -0.000060506 -0.000034358 39 6 -0.000011567 -0.000005286 0.000039696 40 6 -0.000015365 -0.000002614 0.000078444 41 6 0.000054603 0.000005521 -0.000019092 42 6 -0.000001602 -0.000022967 -0.000077319 43 1 -0.000001068 0.000027949 0.000014929 44 6 -0.000017819 0.000008734 0.000017327 45 1 -0.000007365 0.000003608 -0.000010557 46 1 0.000010940 -0.000009994 0.000000506 47 1 -0.000007259 -0.000004122 0.000007754 48 1 0.000001808 -0.000009965 -0.000021920 49 1 -0.000018765 0.000009261 -0.000028313 50 1 -0.000010311 0.000012345 -0.000005558 51 1 0.000017871 -0.000004237 0.000002276 52 1 0.000012464 -0.000005514 0.000015329 53 1 -0.000000435 0.000028837 0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259528 RMS 0.000048068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222429 RMS 0.000021453 Search for a local minimum. Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -5.24D-06 DEPred=-1.88D-06 R= 2.79D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 1.4270D+00 1.2319D-01 Trust test= 2.79D+00 RLast= 4.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00230 0.00243 0.00273 0.00279 Eigenvalues --- 0.00283 0.00313 0.00358 0.00625 0.00695 Eigenvalues --- 0.01033 0.01108 0.01225 0.01456 0.01609 Eigenvalues --- 0.01830 0.01961 0.02170 0.02602 0.02721 Eigenvalues --- 0.02778 0.02847 0.02852 0.02892 0.02904 Eigenvalues --- 0.02985 0.03369 0.03390 0.03405 0.03696 Eigenvalues --- 0.03863 0.04004 0.04104 0.04719 0.04745 Eigenvalues --- 0.04752 0.04799 0.05099 0.05180 0.05383 Eigenvalues --- 0.05416 0.05417 0.05428 0.05440 0.05453 Eigenvalues --- 0.05572 0.05630 0.05645 0.06027 0.06772 Eigenvalues --- 0.07017 0.07153 0.07855 0.08409 0.08422 Eigenvalues --- 0.08440 0.08457 0.08655 0.09387 0.09618 Eigenvalues --- 0.11851 0.12273 0.12281 0.12293 0.12891 Eigenvalues --- 0.13555 0.15647 0.15982 0.15992 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16011 0.16037 0.16052 Eigenvalues --- 0.16119 0.16343 0.16397 0.16693 0.18683 Eigenvalues --- 0.19305 0.21307 0.21765 0.21903 0.21933 Eigenvalues --- 0.22042 0.23199 0.23570 0.23761 0.24196 Eigenvalues --- 0.24953 0.25027 0.25811 0.27492 0.27749 Eigenvalues --- 0.28069 0.28210 0.28488 0.28729 0.28804 Eigenvalues --- 0.28819 0.29009 0.29240 0.30157 0.30897 Eigenvalues --- 0.31114 0.31381 0.31806 0.31939 0.31947 Eigenvalues --- 0.31965 0.31971 0.31983 0.32010 0.32024 Eigenvalues --- 0.32032 0.32041 0.32054 0.32070 0.32104 Eigenvalues --- 0.32124 0.32133 0.32148 0.32160 0.32179 Eigenvalues --- 0.32197 0.32216 0.32227 0.32234 0.32261 Eigenvalues --- 0.32421 0.32602 0.33232 0.33301 0.33399 Eigenvalues --- 0.34002 0.37274 0.40960 0.46063 0.48952 Eigenvalues --- 0.51793 0.52781 0.53248 0.53841 0.54926 Eigenvalues --- 0.55909 0.56720 0.66095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.42299816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91809 -0.86771 -0.24209 0.25808 -0.06638 Iteration 1 RMS(Cart)= 0.01444884 RMS(Int)= 0.00009377 Iteration 2 RMS(Cart)= 0.00013183 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87959 -0.00005 -0.00033 -0.00010 -0.00043 2.87916 R2 2.91697 0.00003 0.00004 0.00016 0.00020 2.91717 R3 2.87677 0.00001 0.00009 0.00004 0.00013 2.87689 R4 2.08643 0.00003 0.00003 0.00000 0.00002 2.08645 R5 2.65750 0.00004 -0.00010 -0.00001 -0.00011 2.65739 R6 2.65966 0.00008 0.00032 0.00015 0.00047 2.66012 R7 2.64877 0.00000 0.00022 0.00005 0.00027 2.64904 R8 2.58373 0.00001 0.00010 0.00003 0.00013 2.58386 R9 2.63117 -0.00009 0.00001 -0.00014 -0.00013 2.63104 R10 2.05205 0.00001 -0.00010 0.00002 -0.00007 2.05197 R11 2.64595 0.00000 0.00032 0.00008 0.00040 2.64635 R12 2.86039 -0.00001 -0.00001 0.00000 -0.00001 2.86038 R13 2.63672 -0.00008 -0.00002 -0.00015 -0.00017 2.63656 R14 2.05921 0.00000 -0.00004 0.00001 -0.00003 2.05918 R15 2.59850 0.00006 -0.00008 0.00009 0.00002 2.59852 R16 1.83251 0.00000 0.00001 -0.00001 0.00000 1.83251 R17 2.91423 0.00000 0.00002 0.00002 0.00005 2.91428 R18 2.07462 0.00002 -0.00009 0.00002 -0.00007 2.07455 R19 2.07600 0.00002 0.00004 0.00009 0.00013 2.07613 R20 2.89781 -0.00003 -0.00010 -0.00009 -0.00020 2.89761 R21 2.07678 0.00003 0.00001 0.00008 0.00009 2.07687 R22 2.07613 0.00002 0.00003 0.00004 0.00006 2.07620 R23 2.89940 -0.00002 0.00000 -0.00004 -0.00004 2.89937 R24 2.07943 0.00002 0.00000 0.00005 0.00005 2.07948 R25 2.07968 0.00003 0.00001 0.00008 0.00009 2.07976 R26 2.89526 -0.00001 -0.00006 -0.00003 -0.00009 2.89517 R27 2.07746 0.00002 0.00000 0.00005 0.00005 2.07751 R28 2.07712 0.00002 -0.00001 0.00006 0.00006 2.07717 R29 2.07121 0.00001 -0.00004 0.00006 0.00002 2.07123 R30 2.07310 0.00002 0.00000 0.00005 0.00005 2.07315 R31 2.07315 0.00002 -0.00003 0.00006 0.00003 2.07318 R32 2.75022 0.00022 -0.00028 0.00043 0.00015 2.75037 R33 2.89161 0.00002 0.00007 0.00000 0.00007 2.89168 R34 2.90079 -0.00004 -0.00006 0.00003 -0.00003 2.90076 R35 2.90956 -0.00002 0.00009 0.00006 0.00014 2.90971 R36 2.06768 0.00002 0.00001 0.00002 0.00003 2.06771 R37 2.06854 0.00001 -0.00004 0.00004 0.00001 2.06855 R38 2.06944 0.00001 -0.00006 0.00006 0.00000 2.06944 R39 2.07036 0.00002 -0.00003 0.00004 0.00001 2.07038 R40 2.06686 0.00002 -0.00003 0.00001 -0.00002 2.06684 R41 2.06902 0.00001 -0.00003 0.00005 0.00002 2.06904 R42 2.90075 -0.00004 -0.00020 0.00001 -0.00019 2.90056 R43 2.07925 0.00001 -0.00001 0.00002 0.00000 2.07926 R44 2.90903 -0.00001 0.00010 0.00002 0.00012 2.90915 R45 2.07570 0.00002 0.00000 0.00000 0.00001 2.07571 R46 2.07056 0.00002 -0.00003 0.00005 0.00002 2.07057 R47 2.86278 -0.00004 -0.00011 -0.00006 -0.00017 2.86260 R48 2.08284 0.00001 -0.00004 0.00006 0.00002 2.08286 R49 2.07865 0.00003 0.00006 0.00005 0.00010 2.07876 R50 2.53232 -0.00001 0.00000 -0.00001 -0.00002 2.53230 R51 2.84952 0.00000 0.00000 -0.00001 -0.00001 2.84951 R52 2.04915 0.00000 -0.00002 0.00002 0.00001 2.04915 R53 2.07753 0.00001 0.00001 0.00000 0.00001 2.07754 R54 2.07796 0.00002 -0.00002 0.00007 0.00005 2.07801 R55 2.06845 0.00001 -0.00005 0.00006 0.00001 2.06846 A1 1.92341 0.00002 0.00018 -0.00004 0.00014 1.92355 A2 2.01786 0.00002 -0.00027 0.00011 -0.00016 2.01771 A3 1.87358 -0.00001 0.00022 -0.00007 0.00015 1.87373 A4 1.88945 -0.00003 -0.00030 0.00009 -0.00021 1.88924 A5 1.88678 -0.00001 -0.00012 0.00001 -0.00011 1.88667 A6 1.86819 0.00001 0.00030 -0.00011 0.00019 1.86839 A7 2.09760 0.00002 0.00023 -0.00001 0.00021 2.09781 A8 2.15575 0.00006 -0.00015 0.00015 0.00000 2.15575 A9 2.02830 -0.00009 -0.00009 -0.00017 -0.00026 2.02804 A10 2.12829 0.00002 0.00019 0.00003 0.00022 2.12851 A11 2.14697 0.00001 -0.00029 0.00008 -0.00021 2.14676 A12 2.00792 -0.00004 0.00010 -0.00011 -0.00001 2.00791 A13 2.10414 0.00003 -0.00021 0.00009 -0.00012 2.10402 A14 2.06256 -0.00003 0.00017 -0.00015 0.00002 2.06258 A15 2.11632 0.00001 0.00005 0.00005 0.00010 2.11642 A16 2.06732 -0.00002 0.00016 -0.00008 0.00008 2.06740 A17 2.11171 0.00000 0.00022 0.00007 0.00029 2.11200 A18 2.10404 0.00002 -0.00039 0.00001 -0.00038 2.10366 A19 2.10394 0.00002 -0.00011 0.00001 -0.00011 2.10383 A20 2.09459 0.00000 0.00003 0.00003 0.00006 2.09466 A21 2.08456 -0.00001 0.00008 -0.00004 0.00004 2.08460 A22 2.13007 0.00004 0.00003 0.00011 0.00015 2.13021 A23 2.04928 0.00001 -0.00033 -0.00007 -0.00040 2.04887 A24 2.10370 -0.00004 0.00031 -0.00004 0.00026 2.10397 A25 1.88911 0.00001 0.00019 0.00000 0.00018 1.88929 A26 1.97067 0.00002 -0.00019 0.00001 -0.00018 1.97049 A27 1.91317 -0.00001 0.00004 -0.00009 -0.00004 1.91313 A28 1.91404 0.00001 0.00019 0.00025 0.00043 1.91447 A29 1.90239 0.00000 0.00003 0.00007 0.00010 1.90249 A30 1.90132 -0.00003 -0.00006 -0.00018 -0.00025 1.90107 A31 1.85884 0.00000 0.00000 -0.00006 -0.00005 1.85879 A32 1.97653 -0.00003 0.00020 -0.00004 0.00016 1.97670 A33 1.90261 0.00000 -0.00003 0.00008 0.00004 1.90266 A34 1.90112 0.00001 -0.00010 -0.00002 -0.00012 1.90099 A35 1.91317 0.00001 -0.00009 0.00005 -0.00004 1.91313 A36 1.91529 0.00001 0.00014 -0.00003 0.00012 1.91541 A37 1.85083 -0.00001 -0.00015 -0.00004 -0.00018 1.85065 A38 1.97940 0.00001 -0.00006 -0.00003 -0.00010 1.97930 A39 1.90934 -0.00001 0.00013 -0.00007 0.00006 1.90940 A40 1.90866 0.00000 0.00005 0.00010 0.00015 1.90882 A41 1.90638 0.00000 -0.00005 0.00000 -0.00005 1.90633 A42 1.90630 -0.00001 0.00006 0.00002 0.00008 1.90638 A43 1.84924 0.00000 -0.00013 -0.00003 -0.00016 1.84909 A44 1.97677 0.00000 0.00009 -0.00004 0.00006 1.97683 A45 1.90591 0.00000 -0.00004 0.00001 -0.00002 1.90588 A46 1.90568 0.00000 -0.00006 0.00000 -0.00005 1.90563 A47 1.91041 0.00000 0.00002 0.00006 0.00008 1.91049 A48 1.91068 0.00000 0.00006 0.00000 0.00005 1.91073 A49 1.85010 0.00000 -0.00009 -0.00004 -0.00013 1.84998 A50 1.94495 0.00000 0.00001 0.00000 0.00002 1.94496 A51 1.94076 0.00001 -0.00002 -0.00001 -0.00002 1.94073 A52 1.94074 -0.00001 0.00000 0.00000 0.00000 1.94074 A53 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A54 1.87916 0.00000 0.00003 0.00004 0.00006 1.87922 A55 1.87605 0.00000 -0.00003 -0.00003 -0.00005 1.87600 A56 2.07265 -0.00006 -0.00025 -0.00019 -0.00044 2.07220 A57 1.80501 0.00000 0.00042 -0.00034 0.00008 1.80509 A58 1.89795 -0.00001 0.00024 -0.00007 0.00016 1.89812 A59 1.86819 0.00000 -0.00004 -0.00031 -0.00035 1.86785 A60 1.92878 0.00002 0.00002 0.00021 0.00022 1.92901 A61 1.95850 -0.00001 -0.00014 0.00018 0.00004 1.95854 A62 1.99360 0.00000 -0.00039 0.00023 -0.00016 1.99344 A63 1.94186 0.00001 0.00014 -0.00008 0.00006 1.94192 A64 1.91170 -0.00002 0.00001 -0.00004 -0.00003 1.91168 A65 1.93403 0.00000 -0.00036 0.00010 -0.00026 1.93377 A66 1.88911 0.00000 0.00011 -0.00003 0.00008 1.88920 A67 1.89758 0.00000 0.00005 0.00003 0.00008 1.89766 A68 1.88821 0.00001 0.00004 0.00002 0.00007 1.88828 A69 1.93277 -0.00001 -0.00023 0.00003 -0.00020 1.93257 A70 1.94893 -0.00003 -0.00016 -0.00013 -0.00028 1.94865 A71 1.91751 0.00002 -0.00002 0.00019 0.00016 1.91767 A72 1.88940 0.00001 0.00013 -0.00001 0.00011 1.88952 A73 1.88973 0.00000 0.00013 -0.00006 0.00007 1.88980 A74 1.88379 0.00000 0.00017 -0.00002 0.00015 1.88394 A75 1.95026 -0.00001 -0.00027 -0.00006 -0.00033 1.94993 A76 1.89455 0.00001 -0.00035 0.00018 -0.00017 1.89438 A77 1.86396 0.00001 0.00020 -0.00004 0.00015 1.86411 A78 2.03997 -0.00002 0.00010 0.00006 0.00016 2.04013 A79 1.82970 0.00001 0.00006 -0.00006 0.00000 1.82970 A80 1.87523 0.00000 0.00033 -0.00011 0.00022 1.87545 A81 1.91707 0.00000 0.00010 0.00008 0.00018 1.91725 A82 1.91153 0.00000 0.00002 -0.00007 -0.00006 1.91147 A83 1.94647 -0.00001 -0.00018 0.00005 -0.00013 1.94634 A84 1.91559 0.00000 0.00017 -0.00005 0.00012 1.91571 A85 1.90894 0.00000 -0.00008 -0.00001 -0.00010 1.90884 A86 1.86348 0.00000 -0.00002 0.00001 -0.00002 1.86347 A87 1.98380 0.00000 0.00030 -0.00001 0.00028 1.98408 A88 1.91374 0.00000 0.00014 0.00001 0.00015 1.91389 A89 1.91911 0.00000 -0.00016 0.00005 -0.00011 1.91899 A90 1.89380 0.00001 -0.00023 0.00026 0.00003 1.89383 A91 1.91336 -0.00001 0.00008 -0.00026 -0.00018 1.91319 A92 1.83388 0.00000 -0.00016 -0.00005 -0.00021 1.83367 A93 2.13765 0.00000 -0.00004 0.00004 0.00000 2.13765 A94 2.01914 0.00001 -0.00002 0.00004 0.00002 2.01917 A95 2.12631 -0.00001 0.00007 -0.00010 -0.00003 2.12628 A96 2.15331 0.00001 -0.00025 0.00011 -0.00014 2.15317 A97 2.04559 -0.00003 0.00004 -0.00016 -0.00011 2.04548 A98 2.08387 0.00002 0.00020 0.00007 0.00028 2.08414 A99 1.94235 0.00000 0.00026 -0.00015 0.00012 1.94246 A100 1.94108 -0.00001 -0.00015 0.00008 -0.00007 1.94101 A101 1.94961 0.00000 -0.00003 0.00000 -0.00002 1.94959 A102 1.85663 0.00000 -0.00010 0.00002 -0.00008 1.85655 A103 1.88549 0.00000 0.00001 0.00006 0.00006 1.88555 A104 1.88488 0.00000 0.00000 0.00000 0.00000 1.88488 D1 0.22826 0.00000 -0.00064 0.00010 -0.00054 0.22772 D2 -2.97511 -0.00002 -0.00099 -0.00054 -0.00152 -2.97663 D3 2.37741 -0.00001 -0.00109 0.00027 -0.00082 2.37658 D4 -0.82596 -0.00003 -0.00144 -0.00036 -0.00181 -0.82776 D5 -1.82263 0.00001 -0.00072 0.00015 -0.00057 -1.82320 D6 1.25719 -0.00001 -0.00107 -0.00049 -0.00155 1.25564 D7 -0.78365 -0.00002 0.00071 -0.00027 0.00044 -0.78321 D8 -3.05843 0.00001 0.00108 -0.00046 0.00061 -3.05782 D9 1.20773 0.00000 0.00076 -0.00040 0.00036 1.20809 D10 -3.00608 -0.00003 0.00114 -0.00045 0.00069 -3.00538 D11 1.00232 0.00000 0.00151 -0.00064 0.00087 1.00319 D12 -1.01470 -0.00002 0.00119 -0.00058 0.00061 -1.01409 D13 1.25906 -0.00002 0.00101 -0.00037 0.00063 1.25969 D14 -1.01573 0.00001 0.00137 -0.00056 0.00081 -1.01492 D15 -3.03275 -0.00001 0.00105 -0.00050 0.00055 -3.03220 D16 -2.63225 0.00000 -0.00112 0.00057 -0.00055 -2.63279 D17 0.54072 0.00000 -0.00112 -0.00026 -0.00139 0.53933 D18 -0.46530 0.00002 -0.00131 0.00067 -0.00064 -0.46594 D19 2.70766 0.00001 -0.00132 -0.00016 -0.00148 2.70618 D20 1.56484 0.00000 -0.00145 0.00067 -0.00078 1.56406 D21 -1.54539 -0.00001 -0.00146 -0.00016 -0.00162 -1.54700 D22 -3.10393 -0.00002 0.00008 -0.00045 -0.00037 -3.10430 D23 0.03803 -0.00002 -0.00028 -0.00030 -0.00058 0.03744 D24 0.09506 -0.00001 0.00041 0.00013 0.00054 0.09560 D25 -3.04617 -0.00001 0.00005 0.00028 0.00033 -3.04584 D26 3.10891 0.00002 -0.00005 0.00045 0.00041 3.10932 D27 -0.05065 0.00002 0.00025 0.00045 0.00071 -0.04994 D28 -0.09219 0.00000 -0.00037 -0.00015 -0.00053 -0.09272 D29 3.03143 0.00000 -0.00008 -0.00015 -0.00023 3.03120 D30 -0.03717 0.00000 -0.00023 -0.00014 -0.00037 -0.03754 D31 3.12378 0.00001 -0.00049 0.00023 -0.00026 3.12353 D32 3.10409 0.00000 0.00010 -0.00028 -0.00018 3.10391 D33 -0.01815 0.00002 -0.00016 0.00010 -0.00006 -0.01821 D34 0.28953 0.00001 0.00138 0.00058 0.00197 0.29149 D35 -2.85172 0.00001 0.00105 0.00072 0.00177 -2.84996 D36 -0.02823 0.00001 -0.00001 0.00015 0.00014 -0.02809 D37 3.09690 0.00001 -0.00056 0.00020 -0.00035 3.09654 D38 3.09340 -0.00001 0.00026 -0.00024 0.00002 3.09342 D39 -0.06466 -0.00001 -0.00029 -0.00018 -0.00048 -0.06513 D40 0.03114 -0.00001 0.00004 -0.00017 -0.00014 0.03100 D41 -3.09528 0.00000 0.00026 0.00002 0.00028 -3.09500 D42 -3.09406 -0.00001 0.00058 -0.00023 0.00035 -3.09371 D43 0.06271 0.00000 0.00080 -0.00004 0.00076 0.06347 D44 -1.58410 -0.00002 -0.01414 -0.00693 -0.02107 -1.60517 D45 0.54040 -0.00001 -0.01420 -0.00690 -0.02109 0.51931 D46 2.57532 -0.00001 -0.01406 -0.00687 -0.02093 2.55439 D47 1.54068 -0.00002 -0.01469 -0.00687 -0.02157 1.51911 D48 -2.61800 -0.00001 -0.01475 -0.00684 -0.02159 -2.63960 D49 -0.58308 -0.00001 -0.01462 -0.00682 -0.02144 -0.60452 D50 0.03128 0.00001 0.00017 0.00019 0.00035 0.03164 D51 -3.09179 0.00001 -0.00013 0.00019 0.00005 -3.09174 D52 -3.12540 0.00000 -0.00005 0.00000 -0.00006 -3.12546 D53 0.03471 0.00000 -0.00035 0.00000 -0.00036 0.03435 D54 3.14141 0.00002 0.00050 0.00055 0.00106 -3.14072 D55 -0.01786 0.00002 0.00079 0.00055 0.00135 -0.01652 D56 -3.13167 -0.00001 -0.00013 -0.00208 -0.00221 -3.13388 D57 -0.99698 -0.00001 -0.00013 -0.00199 -0.00212 -0.99910 D58 1.01519 -0.00001 -0.00037 -0.00200 -0.00238 1.01281 D59 1.02094 -0.00001 -0.00008 -0.00202 -0.00210 1.01884 D60 -3.12755 -0.00001 -0.00008 -0.00193 -0.00201 -3.12957 D61 -1.11538 -0.00001 -0.00033 -0.00195 -0.00227 -1.11765 D62 -1.00075 0.00001 -0.00006 -0.00189 -0.00196 -1.00271 D63 1.13394 0.00000 -0.00006 -0.00180 -0.00187 1.13207 D64 -3.13707 0.00001 -0.00031 -0.00182 -0.00213 -3.13920 D65 -3.13806 -0.00001 -0.00070 -0.00136 -0.00206 -3.14012 D66 -1.00523 -0.00001 -0.00072 -0.00143 -0.00215 -1.00738 D67 1.01291 -0.00001 -0.00077 -0.00145 -0.00221 1.01069 D68 1.01633 -0.00001 -0.00073 -0.00147 -0.00220 1.01413 D69 -3.13403 0.00000 -0.00075 -0.00154 -0.00229 -3.13632 D70 -1.11589 -0.00001 -0.00080 -0.00155 -0.00235 -1.11824 D71 -1.00964 -0.00001 -0.00059 -0.00144 -0.00203 -1.01166 D72 1.12319 0.00000 -0.00060 -0.00151 -0.00211 1.12108 D73 3.14133 -0.00001 -0.00066 -0.00152 -0.00218 3.13915 D74 -3.13431 0.00000 0.00064 -0.00131 -0.00068 -3.13499 D75 -1.00061 0.00000 0.00071 -0.00126 -0.00055 -1.00116 D76 1.01499 -0.00001 0.00055 -0.00129 -0.00075 1.01425 D77 1.01440 0.00000 0.00055 -0.00121 -0.00065 1.01375 D78 -3.13508 0.00000 0.00062 -0.00115 -0.00053 -3.13561 D79 -1.11948 -0.00001 0.00046 -0.00118 -0.00072 -1.12020 D80 -1.00077 0.00000 0.00070 -0.00119 -0.00049 -1.00126 D81 1.13293 0.00000 0.00077 -0.00113 -0.00036 1.13256 D82 -3.13466 0.00000 0.00061 -0.00116 -0.00056 -3.13521 D83 -3.13989 0.00000 0.00044 -0.00017 0.00027 -3.13962 D84 -1.04332 0.00000 0.00044 -0.00017 0.00026 -1.04306 D85 1.04661 0.00000 0.00039 -0.00022 0.00018 1.04679 D86 1.01211 0.00000 0.00040 -0.00020 0.00020 1.01231 D87 3.10867 0.00000 0.00040 -0.00020 0.00020 3.10887 D88 -1.08458 0.00000 0.00036 -0.00025 0.00011 -1.08447 D89 -1.00879 0.00000 0.00047 -0.00019 0.00028 -1.00851 D90 1.08777 0.00000 0.00047 -0.00019 0.00027 1.08805 D91 -3.10548 0.00000 0.00043 -0.00024 0.00019 -3.10529 D92 -2.89622 -0.00001 -0.00147 -0.00049 -0.00196 -2.89818 D93 1.33663 -0.00002 -0.00180 -0.00053 -0.00233 1.33430 D94 -0.82518 -0.00001 -0.00145 -0.00058 -0.00202 -0.82720 D95 -3.01180 0.00000 -0.00134 0.00042 -0.00092 -3.01272 D96 -0.92391 0.00000 -0.00110 0.00031 -0.00080 -0.92470 D97 1.15798 0.00000 -0.00126 0.00037 -0.00089 1.15709 D98 -0.98319 0.00000 -0.00084 0.00025 -0.00058 -0.98377 D99 1.10471 0.00000 -0.00060 0.00014 -0.00046 1.10425 D100 -3.09659 0.00000 -0.00076 0.00020 -0.00055 -3.09715 D101 1.26401 0.00001 -0.00146 0.00089 -0.00058 1.26343 D102 -2.93129 0.00000 -0.00123 0.00077 -0.00045 -2.93174 D103 -0.84940 0.00000 -0.00138 0.00084 -0.00055 -0.84995 D104 -3.13514 0.00001 0.00020 0.00005 0.00024 -3.13489 D105 -1.02819 0.00000 0.00010 -0.00004 0.00006 -1.02813 D106 1.06137 0.00001 0.00020 -0.00002 0.00018 1.06154 D107 1.17812 0.00000 -0.00044 0.00038 -0.00006 1.17805 D108 -2.99812 -0.00001 -0.00054 0.00029 -0.00025 -2.99837 D109 -0.90856 0.00000 -0.00044 0.00031 -0.00013 -0.90870 D110 -1.04994 0.00000 0.00006 -0.00024 -0.00018 -1.05013 D111 1.05700 -0.00001 -0.00004 -0.00033 -0.00037 1.05663 D112 -3.13662 0.00000 0.00006 -0.00031 -0.00025 -3.13688 D113 1.07711 0.00001 0.00029 0.00044 0.00073 1.07784 D114 -3.00900 0.00000 -0.00037 0.00070 0.00033 -3.00867 D115 -0.93537 0.00000 0.00015 0.00055 0.00071 -0.93466 D116 3.04567 0.00001 0.00069 -0.00005 0.00065 3.04631 D117 -1.04044 0.00000 0.00004 0.00021 0.00025 -1.04019 D118 1.03319 0.00000 0.00056 0.00007 0.00063 1.03382 D119 -1.02476 0.00002 0.00026 0.00060 0.00086 -1.02390 D120 1.17231 0.00001 -0.00039 0.00086 0.00047 1.17278 D121 -3.03724 0.00001 0.00013 0.00071 0.00084 -3.03639 D122 -1.13562 -0.00002 0.00009 0.00026 0.00035 -1.13527 D123 0.96940 -0.00001 0.00038 0.00020 0.00058 0.96998 D124 3.02826 -0.00001 0.00025 0.00019 0.00044 3.02870 D125 2.92303 0.00000 0.00070 0.00012 0.00083 2.92386 D126 -1.25513 0.00000 0.00099 0.00006 0.00105 -1.25408 D127 0.80373 0.00000 0.00086 0.00006 0.00091 0.80464 D128 0.87407 0.00000 0.00032 0.00024 0.00056 0.87463 D129 2.97910 0.00000 0.00060 0.00018 0.00079 2.97988 D130 -1.24523 0.00000 0.00047 0.00018 0.00065 -1.24458 D131 0.67160 0.00001 -0.00174 0.00011 -0.00164 0.66996 D132 -1.45126 0.00000 -0.00175 -0.00023 -0.00199 -1.45324 D133 2.82391 0.00000 -0.00155 -0.00020 -0.00175 2.82216 D134 -1.43097 0.00000 -0.00193 0.00018 -0.00175 -1.43273 D135 2.72936 0.00000 -0.00194 -0.00016 -0.00210 2.72726 D136 0.72133 0.00000 -0.00173 -0.00013 -0.00186 0.71947 D137 2.81324 0.00000 -0.00195 0.00021 -0.00174 2.81149 D138 0.69038 -0.00001 -0.00196 -0.00013 -0.00209 0.68829 D139 -1.31764 -0.00001 -0.00176 -0.00010 -0.00186 -1.31950 D140 -0.11989 0.00001 0.00215 -0.00010 0.00205 -0.11784 D141 3.03530 0.00000 0.00158 0.00100 0.00259 3.03788 D142 2.01402 0.00001 0.00237 0.00009 0.00246 2.01648 D143 -1.11397 0.00001 0.00180 0.00120 0.00299 -1.11098 D144 -2.27533 0.00001 0.00209 0.00004 0.00213 -2.27320 D145 0.87986 0.00000 0.00152 0.00115 0.00267 0.88252 D146 0.01903 -0.00001 -0.00053 -0.00029 -0.00083 0.01820 D147 3.12860 -0.00001 -0.00053 0.00055 0.00002 3.12862 D148 -3.13699 -0.00001 0.00007 -0.00147 -0.00140 -3.13838 D149 -0.02742 -0.00001 0.00007 -0.00062 -0.00055 -0.02797 D150 -1.06366 0.00000 0.00119 -0.00088 0.00031 -1.06336 D151 1.00308 0.00000 0.00113 -0.00090 0.00023 1.00331 D152 3.11047 0.00000 0.00102 -0.00085 0.00017 3.11064 D153 2.09143 0.00000 0.00062 0.00022 0.00084 2.09227 D154 -2.12501 0.00000 0.00057 0.00019 0.00076 -2.12424 D155 -0.01762 -0.00001 0.00045 0.00025 0.00070 -0.01692 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.074278 0.001800 NO RMS Displacement 0.014458 0.001200 NO Predicted change in Energy=-1.446022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256052 -0.404657 0.495720 2 6 0 -0.757930 -0.188559 0.669617 3 6 0 -0.159663 1.005255 0.228741 4 6 0 1.221147 1.224668 0.330208 5 6 0 2.047796 0.271597 0.919083 6 6 0 1.462873 -0.891095 1.435898 7 6 0 0.087971 -1.101748 1.326956 8 8 0 -0.494951 -2.214925 1.885412 9 1 0 0.201820 -2.746910 2.299976 10 1 0 2.080097 -1.633645 1.940912 11 6 0 3.546834 0.471667 0.982225 12 6 0 4.285829 -0.144718 -0.222865 13 6 0 5.806302 0.043916 -0.161735 14 6 0 6.544817 -0.566299 -1.360169 15 6 0 8.064434 -0.384037 -1.291223 16 1 0 8.561102 -0.828483 -2.161343 17 1 0 8.335467 0.678559 -1.260008 18 1 0 8.480293 -0.856851 -0.392842 19 1 0 6.306918 -1.637719 -1.424071 20 1 0 6.163310 -0.115494 -2.287235 21 1 0 6.039271 1.117670 -0.101024 22 1 0 6.192356 -0.402219 0.767332 23 1 0 4.048969 -1.216497 -0.278139 24 1 0 3.893406 0.300868 -1.147283 25 1 0 3.773713 1.544706 1.029997 26 1 0 3.940902 0.027941 1.906795 27 1 0 1.620313 2.162123 -0.045200 28 8 0 -0.869828 2.033246 -0.326659 29 6 0 -2.313341 2.065425 -0.143590 30 6 0 -2.778319 3.102723 -1.167970 31 1 0 -3.843204 3.325690 -1.051590 32 1 0 -2.216485 4.031807 -1.028847 33 1 0 -2.603104 2.746836 -2.188701 34 6 0 -2.619389 2.542946 1.282796 35 1 0 -3.700450 2.572773 1.458151 36 1 0 -2.168421 1.887432 2.033235 37 1 0 -2.219429 3.551241 1.431626 38 6 0 -2.839816 0.654359 -0.463822 39 6 0 -4.363563 0.477452 -0.517226 40 6 0 -4.709977 -0.884647 -1.145399 41 6 0 -3.772635 -2.000864 -0.732913 42 6 0 -2.668308 -1.781514 -0.006244 43 1 0 -2.038566 -2.619390 0.271673 44 6 0 -4.150197 -3.380932 -1.208947 45 1 0 -5.130594 -3.684813 -0.815085 46 1 0 -4.232332 -3.415113 -2.304977 47 1 0 -3.414301 -4.130600 -0.901433 48 1 0 -4.692620 -0.801330 -2.244310 49 1 0 -5.745209 -1.160596 -0.895972 50 1 0 -4.775346 0.533000 0.499570 51 1 0 -4.840861 1.276301 -1.095661 52 1 0 -2.445877 0.427381 -1.465792 53 1 0 -2.725779 -0.266853 1.485369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4367035 0.1115195 0.1002827 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.5762824978 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003438 -0.000122 -0.000774 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759249998 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002151 -0.000008831 0.000011097 2 6 -0.000031342 0.000000265 0.000055344 3 6 0.000019651 0.000022126 -0.000010480 4 6 -0.000175241 -0.000022866 -0.000007202 5 6 0.000037264 -0.000007314 -0.000018377 6 6 0.000086888 0.000003926 -0.000109860 7 6 0.000089721 0.000024042 0.000094993 8 8 -0.000055618 -0.000027783 -0.000010148 9 1 0.000009628 0.000020559 0.000007900 10 1 -0.000017478 -0.000011165 0.000004693 11 6 -0.000003530 -0.000003161 -0.000027204 12 6 0.000012298 0.000007112 -0.000011221 13 6 -0.000005370 -0.000006927 0.000004415 14 6 -0.000001015 0.000011012 0.000002323 15 6 0.000003988 0.000001426 -0.000013119 16 1 -0.000002610 -0.000005552 0.000004613 17 1 0.000009482 -0.000003411 0.000004890 18 1 -0.000003378 0.000011797 0.000004454 19 1 -0.000007336 0.000002510 0.000006367 20 1 0.000006156 -0.000008994 -0.000007829 21 1 0.000012399 -0.000001765 -0.000004199 22 1 -0.000004790 0.000007912 0.000007497 23 1 -0.000009113 -0.000004666 -0.000001913 24 1 0.000008406 -0.000005593 0.000005486 25 1 0.000011417 0.000006702 -0.000009077 26 1 0.000006232 0.000011589 0.000015144 27 1 0.000018231 0.000011304 -0.000004309 28 8 0.000027891 -0.000085610 0.000227920 29 6 -0.000031416 0.000090221 -0.000269814 30 6 -0.000035220 -0.000024235 0.000019081 31 1 0.000006300 0.000006069 -0.000009208 32 1 -0.000000199 0.000002723 0.000000541 33 1 0.000015077 -0.000008987 -0.000008062 34 6 0.000026828 -0.000068725 0.000021751 35 1 -0.000001475 0.000013799 -0.000009805 36 1 -0.000004218 0.000009663 0.000006248 37 1 0.000003045 0.000009899 -0.000004017 38 6 -0.000022782 -0.000001414 0.000026891 39 6 0.000003970 -0.000011323 0.000008092 40 6 -0.000002510 0.000001280 0.000007292 41 6 0.000035731 -0.000025590 0.000008058 42 6 0.000034659 0.000005187 -0.000022274 43 1 -0.000014643 0.000014791 0.000004818 44 6 -0.000027364 0.000014219 -0.000009595 45 1 -0.000015186 0.000004734 -0.000005777 46 1 0.000003926 0.000004672 0.000010054 47 1 -0.000005564 -0.000002018 0.000002493 48 1 0.000001788 0.000000079 0.000004997 49 1 -0.000006811 0.000004746 -0.000009189 50 1 -0.000008232 0.000005053 -0.000005635 51 1 0.000009667 0.000001864 -0.000002260 52 1 -0.000000247 0.000001485 0.000003185 53 1 -0.000010110 0.000013164 0.000009937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269814 RMS 0.000039143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196065 RMS 0.000019557 Search for a local minimum. Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -6.96D-06 DEPred=-1.45D-06 R= 4.81D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 1.4270D+00 1.6275D-01 Trust test= 4.81D+00 RLast= 5.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00229 0.00240 0.00244 0.00279 Eigenvalues --- 0.00283 0.00312 0.00394 0.00622 0.00691 Eigenvalues --- 0.01028 0.01092 0.01266 0.01372 0.01599 Eigenvalues --- 0.01827 0.01990 0.02177 0.02607 0.02726 Eigenvalues --- 0.02768 0.02825 0.02856 0.02868 0.02936 Eigenvalues --- 0.03012 0.03369 0.03389 0.03406 0.03694 Eigenvalues --- 0.03866 0.04005 0.04091 0.04724 0.04748 Eigenvalues --- 0.04753 0.04827 0.05103 0.05182 0.05379 Eigenvalues --- 0.05416 0.05422 0.05431 0.05439 0.05454 Eigenvalues --- 0.05572 0.05631 0.05663 0.06057 0.06789 Eigenvalues --- 0.07017 0.07159 0.07859 0.08417 0.08425 Eigenvalues --- 0.08439 0.08455 0.08700 0.09408 0.09631 Eigenvalues --- 0.11865 0.12276 0.12289 0.12310 0.12871 Eigenvalues --- 0.13570 0.15540 0.15987 0.15992 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16011 0.16016 0.16043 0.16069 Eigenvalues --- 0.16098 0.16354 0.16725 0.16886 0.18672 Eigenvalues --- 0.19313 0.21363 0.21582 0.21911 0.21934 Eigenvalues --- 0.22043 0.23204 0.23657 0.23947 0.24278 Eigenvalues --- 0.25000 0.25486 0.25909 0.27349 0.27812 Eigenvalues --- 0.28071 0.28217 0.28510 0.28768 0.28808 Eigenvalues --- 0.28836 0.29014 0.29171 0.30372 0.30897 Eigenvalues --- 0.31129 0.31387 0.31805 0.31940 0.31948 Eigenvalues --- 0.31963 0.31971 0.31985 0.32012 0.32023 Eigenvalues --- 0.32034 0.32046 0.32056 0.32072 0.32105 Eigenvalues --- 0.32125 0.32135 0.32148 0.32166 0.32180 Eigenvalues --- 0.32197 0.32218 0.32234 0.32238 0.32265 Eigenvalues --- 0.32439 0.32630 0.33284 0.33325 0.33592 Eigenvalues --- 0.33845 0.38104 0.39276 0.46219 0.48955 Eigenvalues --- 0.51814 0.52669 0.53247 0.53862 0.55081 Eigenvalues --- 0.56128 0.56763 0.70304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.73186283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88764 -0.39511 -0.57754 0.15941 -0.07440 Iteration 1 RMS(Cart)= 0.02626493 RMS(Int)= 0.00032537 Iteration 2 RMS(Cart)= 0.00045382 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87916 0.00002 -0.00054 0.00005 -0.00049 2.87867 R2 2.91717 0.00000 0.00025 -0.00009 0.00015 2.91733 R3 2.87689 -0.00001 0.00014 -0.00004 0.00011 2.87700 R4 2.08645 0.00001 -0.00001 0.00002 0.00001 2.08646 R5 2.65739 -0.00003 -0.00018 -0.00018 -0.00036 2.65703 R6 2.66012 -0.00003 0.00056 0.00001 0.00057 2.66070 R7 2.64904 -0.00006 0.00035 0.00003 0.00038 2.64942 R8 2.58386 -0.00001 0.00018 -0.00005 0.00014 2.58400 R9 2.63104 -0.00012 -0.00005 -0.00029 -0.00034 2.63070 R10 2.05197 0.00001 -0.00013 0.00003 -0.00010 2.05187 R11 2.64635 -0.00006 0.00053 0.00007 0.00060 2.64695 R12 2.86038 -0.00002 0.00001 -0.00006 -0.00005 2.86033 R13 2.63656 -0.00010 -0.00012 -0.00024 -0.00036 2.63619 R14 2.05918 0.00002 -0.00006 0.00007 0.00001 2.05919 R15 2.59852 0.00004 -0.00005 0.00007 0.00002 2.59854 R16 1.83251 0.00000 0.00001 -0.00001 0.00000 1.83251 R17 2.91428 0.00000 0.00005 0.00003 0.00008 2.91436 R18 2.07455 0.00001 -0.00012 -0.00005 -0.00017 2.07438 R19 2.07613 0.00001 0.00014 0.00007 0.00021 2.07634 R20 2.89761 0.00001 -0.00023 0.00002 -0.00021 2.89740 R21 2.07687 0.00001 0.00007 0.00003 0.00010 2.07697 R22 2.07620 0.00001 0.00006 0.00003 0.00009 2.07629 R23 2.89937 -0.00001 -0.00002 0.00000 -0.00002 2.89935 R24 2.07948 0.00001 0.00004 0.00001 0.00005 2.07953 R25 2.07976 0.00001 0.00007 0.00004 0.00011 2.07987 R26 2.89517 0.00000 -0.00011 0.00001 -0.00010 2.89507 R27 2.07751 0.00000 0.00003 0.00000 0.00003 2.07754 R28 2.07717 0.00001 0.00004 0.00004 0.00007 2.07724 R29 2.07123 0.00001 -0.00001 0.00003 0.00002 2.07125 R30 2.07315 0.00001 0.00004 0.00002 0.00006 2.07321 R31 2.07318 0.00001 0.00001 0.00003 0.00004 2.07322 R32 2.75037 0.00020 -0.00015 0.00047 0.00032 2.75069 R33 2.89168 -0.00001 0.00005 -0.00005 0.00000 2.89168 R34 2.90076 -0.00003 0.00001 -0.00009 -0.00008 2.90068 R35 2.90971 -0.00003 0.00036 -0.00024 0.00012 2.90983 R36 2.06771 0.00001 0.00000 0.00004 0.00004 2.06775 R37 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R38 2.06944 0.00001 -0.00003 0.00004 0.00001 2.06945 R39 2.07038 0.00001 -0.00001 0.00004 0.00002 2.07040 R40 2.06684 0.00001 -0.00009 0.00004 -0.00005 2.06679 R41 2.06904 0.00001 0.00000 0.00001 0.00001 2.06904 R42 2.90056 -0.00001 -0.00025 0.00002 -0.00023 2.90033 R43 2.07926 0.00000 -0.00001 -0.00001 -0.00002 2.07924 R44 2.90915 -0.00001 0.00021 -0.00006 0.00015 2.90930 R45 2.07571 0.00001 0.00000 0.00001 0.00001 2.07573 R46 2.07057 0.00001 -0.00002 0.00005 0.00002 2.07060 R47 2.86260 -0.00001 -0.00018 0.00001 -0.00017 2.86244 R48 2.08286 0.00000 -0.00001 0.00001 0.00000 2.08286 R49 2.07876 0.00001 0.00010 0.00001 0.00011 2.07887 R50 2.53230 0.00001 -0.00003 0.00004 0.00002 2.53232 R51 2.84951 0.00001 -0.00002 0.00003 0.00001 2.84952 R52 2.04915 0.00001 0.00000 0.00005 0.00005 2.04920 R53 2.07754 0.00001 0.00000 0.00004 0.00004 2.07757 R54 2.07801 0.00000 0.00004 -0.00001 0.00003 2.07804 R55 2.06846 0.00000 0.00000 0.00001 0.00001 2.06847 A1 1.92355 0.00001 0.00032 -0.00007 0.00025 1.92380 A2 2.01771 0.00002 -0.00029 0.00003 -0.00026 2.01745 A3 1.87373 -0.00001 0.00022 -0.00002 0.00019 1.87392 A4 1.88924 -0.00002 -0.00030 -0.00006 -0.00035 1.88889 A5 1.88667 0.00000 -0.00017 0.00009 -0.00007 1.88659 A6 1.86839 0.00000 0.00022 0.00004 0.00026 1.86864 A7 2.09781 0.00000 0.00034 -0.00008 0.00026 2.09807 A8 2.15575 0.00002 -0.00017 0.00003 -0.00013 2.15562 A9 2.02804 -0.00002 -0.00022 0.00006 -0.00017 2.02787 A10 2.12851 -0.00003 0.00029 -0.00017 0.00012 2.12864 A11 2.14676 0.00004 -0.00036 0.00019 -0.00017 2.14659 A12 2.00791 -0.00001 0.00007 -0.00002 0.00005 2.00796 A13 2.10402 0.00005 -0.00026 0.00019 -0.00007 2.10395 A14 2.06258 -0.00004 0.00016 -0.00014 0.00002 2.06260 A15 2.11642 -0.00002 0.00010 -0.00006 0.00005 2.11646 A16 2.06740 -0.00003 0.00019 -0.00010 0.00009 2.06749 A17 2.11200 -0.00003 0.00036 0.00000 0.00037 2.11237 A18 2.10366 0.00006 -0.00056 0.00010 -0.00047 2.10319 A19 2.10383 0.00002 -0.00018 0.00001 -0.00017 2.10366 A20 2.09466 0.00000 0.00008 0.00005 0.00013 2.09479 A21 2.08460 -0.00002 0.00009 -0.00006 0.00004 2.08463 A22 2.13021 0.00001 0.00012 0.00002 0.00014 2.13035 A23 2.04887 0.00003 -0.00056 -0.00007 -0.00062 2.04825 A24 2.10397 -0.00004 0.00044 0.00005 0.00049 2.10446 A25 1.88929 -0.00002 0.00028 -0.00015 0.00013 1.88942 A26 1.97049 0.00003 -0.00028 -0.00001 -0.00029 1.97021 A27 1.91313 -0.00003 -0.00001 -0.00026 -0.00027 1.91285 A28 1.91447 0.00001 0.00047 0.00026 0.00074 1.91520 A29 1.90249 0.00001 0.00010 0.00017 0.00027 1.90276 A30 1.90107 -0.00002 -0.00024 -0.00011 -0.00035 1.90073 A31 1.85879 0.00000 -0.00003 -0.00006 -0.00009 1.85870 A32 1.97670 -0.00002 0.00027 0.00002 0.00030 1.97699 A33 1.90266 0.00000 0.00005 -0.00007 -0.00001 1.90264 A34 1.90099 0.00002 -0.00020 0.00012 -0.00008 1.90091 A35 1.91313 0.00001 -0.00007 -0.00003 -0.00011 1.91302 A36 1.91541 0.00000 0.00015 -0.00006 0.00010 1.91550 A37 1.85065 0.00000 -0.00024 0.00002 -0.00023 1.85042 A38 1.97930 0.00001 -0.00017 -0.00002 -0.00019 1.97910 A39 1.90940 -0.00001 0.00013 -0.00011 0.00003 1.90943 A40 1.90882 0.00001 0.00017 0.00015 0.00032 1.90914 A41 1.90633 0.00000 -0.00007 0.00003 -0.00004 1.90629 A42 1.90638 -0.00001 0.00012 -0.00008 0.00004 1.90642 A43 1.84909 0.00000 -0.00019 0.00003 -0.00016 1.84893 A44 1.97683 -0.00001 0.00008 -0.00003 0.00005 1.97688 A45 1.90588 0.00000 -0.00002 -0.00008 -0.00010 1.90579 A46 1.90563 0.00001 -0.00010 0.00008 -0.00002 1.90561 A47 1.91049 0.00000 0.00011 -0.00005 0.00006 1.91055 A48 1.91073 0.00000 0.00007 0.00007 0.00013 1.91086 A49 1.84998 0.00000 -0.00016 0.00001 -0.00015 1.84983 A50 1.94496 0.00000 0.00002 0.00005 0.00008 1.94504 A51 1.94073 0.00000 -0.00005 -0.00003 -0.00008 1.94065 A52 1.94074 0.00000 0.00002 0.00003 0.00004 1.94078 A53 1.87905 0.00000 0.00001 -0.00003 -0.00003 1.87903 A54 1.87922 0.00000 0.00007 0.00001 0.00008 1.87930 A55 1.87600 0.00000 -0.00006 -0.00003 -0.00009 1.87591 A56 2.07220 -0.00006 -0.00042 -0.00019 -0.00062 2.07159 A57 1.80509 0.00000 0.00006 0.00002 0.00008 1.80518 A58 1.89812 -0.00001 0.00038 -0.00014 0.00024 1.89835 A59 1.86785 -0.00001 -0.00031 -0.00015 -0.00046 1.86738 A60 1.92901 -0.00001 0.00009 0.00011 0.00020 1.92921 A61 1.95854 0.00000 -0.00001 0.00008 0.00007 1.95860 A62 1.99344 0.00001 -0.00017 0.00006 -0.00012 1.99332 A63 1.94192 0.00000 0.00007 -0.00002 0.00006 1.94197 A64 1.91168 -0.00001 0.00008 -0.00012 -0.00004 1.91163 A65 1.93377 0.00003 -0.00046 0.00025 -0.00021 1.93357 A66 1.88920 0.00000 0.00015 -0.00008 0.00007 1.88927 A67 1.89766 -0.00001 0.00010 -0.00004 0.00007 1.89773 A68 1.88828 0.00000 0.00007 -0.00001 0.00007 1.88834 A69 1.93257 0.00001 -0.00032 0.00012 -0.00020 1.93237 A70 1.94865 0.00001 -0.00023 -0.00003 -0.00026 1.94838 A71 1.91767 0.00001 0.00007 0.00008 0.00015 1.91783 A72 1.88952 -0.00001 0.00018 -0.00007 0.00011 1.88963 A73 1.88980 -0.00001 0.00012 -0.00008 0.00005 1.88985 A74 1.88394 -0.00001 0.00020 -0.00003 0.00016 1.88411 A75 1.94993 0.00001 -0.00026 0.00001 -0.00025 1.94968 A76 1.89438 0.00002 -0.00040 0.00020 -0.00020 1.89418 A77 1.86411 0.00000 0.00012 -0.00005 0.00007 1.86418 A78 2.04013 -0.00003 0.00037 -0.00005 0.00031 2.04045 A79 1.82970 0.00001 -0.00004 -0.00004 -0.00009 1.82961 A80 1.87545 0.00000 0.00024 -0.00007 0.00017 1.87562 A81 1.91725 0.00000 0.00023 -0.00010 0.00013 1.91738 A82 1.91147 0.00000 -0.00006 0.00002 -0.00004 1.91144 A83 1.94634 0.00000 -0.00018 0.00002 -0.00016 1.94618 A84 1.91571 0.00000 0.00022 0.00000 0.00023 1.91593 A85 1.90884 0.00000 -0.00019 0.00007 -0.00012 1.90873 A86 1.86347 0.00000 -0.00003 -0.00001 -0.00004 1.86342 A87 1.98408 -0.00001 0.00047 -0.00010 0.00036 1.98444 A88 1.91389 0.00000 0.00017 -0.00005 0.00012 1.91402 A89 1.91899 0.00000 -0.00016 0.00001 -0.00015 1.91884 A90 1.89383 0.00000 -0.00014 0.00006 -0.00008 1.89375 A91 1.91319 0.00000 -0.00012 0.00001 -0.00011 1.91308 A92 1.83367 0.00000 -0.00028 0.00009 -0.00020 1.83347 A93 2.13765 0.00000 -0.00002 0.00001 -0.00001 2.13764 A94 2.01917 0.00001 0.00000 0.00005 0.00005 2.01922 A95 2.12628 -0.00001 0.00001 -0.00006 -0.00004 2.12624 A96 2.15317 0.00001 -0.00033 0.00012 -0.00022 2.15295 A97 2.04548 -0.00001 0.00000 -0.00012 -0.00011 2.04537 A98 2.08414 0.00000 0.00035 -0.00001 0.00034 2.08448 A99 1.94246 0.00001 0.00020 0.00011 0.00031 1.94278 A100 1.94101 -0.00002 -0.00009 -0.00014 -0.00022 1.94078 A101 1.94959 0.00001 -0.00005 0.00000 -0.00005 1.94954 A102 1.85655 0.00001 -0.00013 0.00006 -0.00007 1.85648 A103 1.88555 0.00000 0.00006 0.00000 0.00006 1.88561 A104 1.88488 0.00000 0.00001 -0.00004 -0.00003 1.88486 D1 0.22772 -0.00001 -0.00115 -0.00020 -0.00135 0.22637 D2 -2.97663 -0.00001 -0.00212 0.00004 -0.00208 -2.97871 D3 2.37658 -0.00001 -0.00151 -0.00031 -0.00181 2.37477 D4 -0.82776 -0.00001 -0.00248 -0.00007 -0.00255 -0.83031 D5 -1.82320 -0.00001 -0.00125 -0.00026 -0.00151 -1.82470 D6 1.25564 -0.00001 -0.00222 -0.00002 -0.00224 1.25340 D7 -0.78321 -0.00001 0.00135 -0.00030 0.00105 -0.78215 D8 -3.05782 0.00001 0.00139 -0.00039 0.00099 -3.05683 D9 1.20809 0.00000 0.00124 -0.00038 0.00086 1.20895 D10 -3.00538 -0.00002 0.00171 -0.00025 0.00146 -3.00392 D11 1.00319 -0.00001 0.00174 -0.00035 0.00140 1.00459 D12 -1.01409 -0.00001 0.00160 -0.00033 0.00127 -1.01282 D13 1.25969 -0.00001 0.00170 -0.00032 0.00138 1.26107 D14 -1.01492 0.00000 0.00173 -0.00041 0.00132 -1.01360 D15 -3.03220 0.00000 0.00158 -0.00039 0.00119 -3.03101 D16 -2.63279 0.00000 -0.00157 0.00059 -0.00097 -2.63377 D17 0.53933 0.00000 -0.00234 0.00100 -0.00134 0.53799 D18 -0.46594 0.00001 -0.00159 0.00048 -0.00111 -0.46706 D19 2.70618 0.00001 -0.00237 0.00088 -0.00149 2.70470 D20 1.56406 0.00000 -0.00182 0.00058 -0.00125 1.56281 D21 -1.54700 0.00000 -0.00260 0.00098 -0.00162 -1.54862 D22 -3.10430 -0.00001 -0.00021 0.00035 0.00014 -3.10417 D23 0.03744 -0.00001 -0.00077 0.00051 -0.00026 0.03718 D24 0.09560 -0.00001 0.00069 0.00013 0.00082 0.09641 D25 -3.04584 -0.00001 0.00014 0.00028 0.00042 -3.04542 D26 3.10932 0.00001 0.00031 -0.00005 0.00026 3.10958 D27 -0.04994 0.00001 0.00075 -0.00003 0.00073 -0.04922 D28 -0.09272 0.00001 -0.00061 0.00018 -0.00043 -0.09315 D29 3.03120 0.00001 -0.00016 0.00020 0.00003 3.03124 D30 -0.03754 0.00000 -0.00046 -0.00031 -0.00077 -0.03832 D31 3.12353 0.00001 -0.00063 -0.00004 -0.00067 3.12285 D32 3.10391 0.00000 0.00005 -0.00046 -0.00040 3.10350 D33 -0.01821 0.00001 -0.00012 -0.00019 -0.00030 -0.01851 D34 0.29149 0.00001 0.00282 -0.00045 0.00237 0.29386 D35 -2.84996 0.00000 0.00230 -0.00031 0.00200 -2.84796 D36 -0.02809 0.00001 0.00009 0.00018 0.00027 -0.02782 D37 3.09654 0.00002 -0.00065 0.00040 -0.00025 3.09629 D38 3.09342 0.00000 0.00026 -0.00010 0.00016 3.09358 D39 -0.06513 0.00000 -0.00048 0.00012 -0.00036 -0.06549 D40 0.03100 -0.00001 -0.00002 0.00013 0.00011 0.03111 D41 -3.09500 -0.00001 0.00036 0.00002 0.00037 -3.09463 D42 -3.09371 -0.00001 0.00071 -0.00009 0.00062 -3.09309 D43 0.06347 -0.00002 0.00109 -0.00021 0.00088 0.06435 D44 -1.60517 -0.00002 -0.02607 -0.01223 -0.03831 -1.64348 D45 0.51931 -0.00001 -0.02614 -0.01221 -0.03835 0.48096 D46 2.55439 -0.00002 -0.02591 -0.01228 -0.03819 2.51620 D47 1.51911 -0.00001 -0.02682 -0.01201 -0.03883 1.48028 D48 -2.63960 0.00000 -0.02689 -0.01199 -0.03888 -2.67847 D49 -0.60452 -0.00001 -0.02666 -0.01205 -0.03872 -0.64323 D50 0.03164 0.00000 0.00030 -0.00032 -0.00002 0.03162 D51 -3.09174 0.00000 -0.00015 -0.00034 -0.00049 -3.09223 D52 -3.12546 0.00000 -0.00007 -0.00020 -0.00028 -3.12574 D53 0.03435 0.00000 -0.00052 -0.00023 -0.00075 0.03361 D54 -3.14072 0.00001 0.00144 -0.00059 0.00085 -3.13987 D55 -0.01652 0.00001 0.00187 -0.00057 0.00130 -0.01522 D56 -3.13388 -0.00001 -0.00210 -0.00206 -0.00416 -3.13804 D57 -0.99910 -0.00001 -0.00197 -0.00213 -0.00410 -1.00320 D58 1.01281 -0.00001 -0.00234 -0.00209 -0.00442 1.00839 D59 1.01884 0.00000 -0.00197 -0.00184 -0.00381 1.01503 D60 -3.12957 -0.00001 -0.00184 -0.00191 -0.00375 -3.13332 D61 -1.11765 0.00000 -0.00221 -0.00187 -0.00407 -1.12173 D62 -1.00271 0.00000 -0.00185 -0.00181 -0.00366 -1.00637 D63 1.13207 0.00000 -0.00172 -0.00188 -0.00360 1.12847 D64 -3.13920 0.00001 -0.00209 -0.00183 -0.00392 3.14006 D65 -3.14012 -0.00002 -0.00165 -0.00336 -0.00501 3.13805 D66 -1.00738 -0.00001 -0.00176 -0.00342 -0.00518 -1.01256 D67 1.01069 -0.00001 -0.00182 -0.00335 -0.00518 1.00552 D68 1.01413 -0.00001 -0.00186 -0.00327 -0.00512 1.00901 D69 -3.13632 0.00000 -0.00197 -0.00333 -0.00529 3.14158 D70 -1.11824 0.00000 -0.00202 -0.00326 -0.00528 -1.12353 D71 -1.01166 -0.00001 -0.00161 -0.00324 -0.00484 -1.01650 D72 1.12108 0.00000 -0.00172 -0.00330 -0.00501 1.11607 D73 3.13915 0.00000 -0.00177 -0.00323 -0.00501 3.13415 D74 -3.13499 -0.00001 -0.00028 -0.00184 -0.00212 -3.13711 D75 -1.00116 -0.00001 -0.00010 -0.00198 -0.00208 -1.00324 D76 1.01425 -0.00001 -0.00035 -0.00197 -0.00231 1.01193 D77 1.01375 0.00000 -0.00028 -0.00171 -0.00199 1.01176 D78 -3.13561 0.00000 -0.00010 -0.00185 -0.00195 -3.13756 D79 -1.12020 0.00000 -0.00035 -0.00183 -0.00218 -1.12238 D80 -1.00126 0.00000 -0.00008 -0.00172 -0.00180 -1.00306 D81 1.13256 0.00000 0.00010 -0.00186 -0.00176 1.13080 D82 -3.13521 0.00000 -0.00015 -0.00185 -0.00200 -3.13721 D83 -3.13962 -0.00001 0.00070 -0.00119 -0.00050 -3.14011 D84 -1.04306 -0.00001 0.00068 -0.00122 -0.00053 -1.04359 D85 1.04679 -0.00001 0.00058 -0.00126 -0.00067 1.04612 D86 1.01231 0.00000 0.00058 -0.00103 -0.00045 1.01186 D87 3.10887 0.00000 0.00057 -0.00106 -0.00049 3.10838 D88 -1.08447 0.00000 0.00047 -0.00110 -0.00063 -1.08510 D89 -1.00851 0.00000 0.00067 -0.00106 -0.00039 -1.00890 D90 1.08805 0.00000 0.00066 -0.00109 -0.00042 1.08762 D91 -3.10529 0.00000 0.00056 -0.00112 -0.00056 -3.10585 D92 -2.89818 0.00000 -0.00247 0.00003 -0.00244 -2.90062 D93 1.33430 0.00001 -0.00277 -0.00004 -0.00282 1.33148 D94 -0.82720 0.00000 -0.00259 0.00006 -0.00253 -0.82973 D95 -3.01272 0.00001 -0.00145 0.00011 -0.00134 -3.01406 D96 -0.92470 0.00000 -0.00117 -0.00007 -0.00124 -0.92595 D97 1.15709 0.00000 -0.00132 0.00000 -0.00132 1.15577 D98 -0.98377 0.00000 -0.00094 0.00001 -0.00093 -0.98470 D99 1.10425 -0.00001 -0.00066 -0.00017 -0.00084 1.10341 D100 -3.09715 -0.00001 -0.00081 -0.00010 -0.00091 -3.09806 D101 1.26343 0.00001 -0.00111 0.00024 -0.00087 1.26256 D102 -2.93174 0.00000 -0.00083 0.00006 -0.00078 -2.93252 D103 -0.84995 0.00001 -0.00098 0.00013 -0.00085 -0.85080 D104 -3.13489 0.00000 0.00058 0.00022 0.00080 -3.13409 D105 -1.02813 0.00000 0.00043 0.00020 0.00063 -1.02750 D106 1.06154 0.00000 0.00058 0.00019 0.00077 1.06231 D107 1.17805 0.00000 0.00026 0.00022 0.00047 1.17853 D108 -2.99837 0.00001 0.00011 0.00019 0.00030 -2.99807 D109 -0.90870 0.00000 0.00026 0.00018 0.00044 -0.90826 D110 -1.05013 0.00000 0.00034 -0.00003 0.00031 -1.04982 D111 1.05663 0.00000 0.00019 -0.00005 0.00014 1.05677 D112 -3.13688 0.00000 0.00034 -0.00006 0.00027 -3.13660 D113 1.07784 0.00000 0.00034 0.00036 0.00070 1.07854 D114 -3.00867 0.00001 -0.00014 0.00060 0.00047 -3.00820 D115 -0.93466 0.00000 0.00035 0.00045 0.00080 -0.93386 D116 3.04631 0.00000 0.00023 0.00034 0.00057 3.04688 D117 -1.04019 0.00001 -0.00025 0.00058 0.00033 -1.03986 D118 1.03382 0.00000 0.00023 0.00043 0.00066 1.03448 D119 -1.02390 0.00000 0.00019 0.00061 0.00080 -1.02309 D120 1.17278 0.00001 -0.00029 0.00085 0.00057 1.17335 D121 -3.03639 0.00000 0.00020 0.00070 0.00090 -3.03550 D122 -1.13527 -0.00001 0.00050 -0.00017 0.00033 -1.13494 D123 0.96998 -0.00001 0.00088 -0.00022 0.00066 0.97064 D124 3.02870 -0.00001 0.00069 -0.00020 0.00049 3.02919 D125 2.92386 -0.00001 0.00091 -0.00031 0.00060 2.92445 D126 -1.25408 -0.00001 0.00129 -0.00036 0.00093 -1.25315 D127 0.80464 -0.00001 0.00111 -0.00035 0.00076 0.80540 D128 0.87463 0.00000 0.00056 -0.00017 0.00039 0.87503 D129 2.97988 0.00000 0.00095 -0.00022 0.00073 2.98061 D130 -1.24458 0.00000 0.00076 -0.00020 0.00056 -1.24403 D131 0.66996 0.00000 -0.00258 0.00044 -0.00214 0.66782 D132 -1.45324 0.00000 -0.00285 0.00047 -0.00239 -1.45563 D133 2.82216 0.00000 -0.00252 0.00038 -0.00214 2.82002 D134 -1.43273 0.00000 -0.00280 0.00048 -0.00232 -1.43505 D135 2.72726 0.00000 -0.00307 0.00050 -0.00257 2.72469 D136 0.71947 0.00000 -0.00273 0.00042 -0.00232 0.71715 D137 2.81149 0.00000 -0.00278 0.00045 -0.00233 2.80916 D138 0.68829 0.00000 -0.00305 0.00047 -0.00258 0.68571 D139 -1.31950 0.00000 -0.00272 0.00039 -0.00233 -1.32182 D140 -0.11784 0.00000 0.00307 -0.00048 0.00259 -0.11525 D141 3.03788 -0.00001 0.00352 -0.00096 0.00256 3.04044 D142 2.01648 0.00000 0.00350 -0.00056 0.00294 2.01942 D143 -1.11098 -0.00001 0.00395 -0.00105 0.00291 -1.10807 D144 -2.27320 0.00000 0.00303 -0.00042 0.00261 -2.27060 D145 0.88252 0.00000 0.00348 -0.00091 0.00258 0.88510 D146 0.01820 0.00000 -0.00084 -0.00002 -0.00086 0.01734 D147 3.12862 -0.00001 -0.00006 -0.00043 -0.00049 3.12813 D148 -3.13838 0.00001 -0.00132 0.00050 -0.00083 -3.13921 D149 -0.02797 0.00000 -0.00054 0.00008 -0.00045 -0.02842 D150 -1.06336 0.00000 0.00086 0.00000 0.00087 -1.06249 D151 1.00331 0.00001 0.00077 0.00006 0.00083 1.00415 D152 3.11064 0.00000 0.00069 -0.00008 0.00061 3.11125 D153 2.09227 0.00000 0.00131 -0.00048 0.00083 2.09310 D154 -2.12424 0.00000 0.00122 -0.00042 0.00080 -2.12345 D155 -0.01692 -0.00001 0.00114 -0.00056 0.00058 -0.01634 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.137209 0.001800 NO RMS Displacement 0.026336 0.001200 NO Predicted change in Energy=-2.198528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251844 -0.406073 0.498941 2 6 0 -0.755169 -0.176266 0.665281 3 6 0 -0.168342 1.018837 0.213270 4 6 0 1.211218 1.250272 0.307602 5 6 0 2.047629 0.308860 0.901000 6 6 0 1.474074 -0.854660 1.429422 7 6 0 0.100752 -1.077304 1.327048 8 8 0 -0.471674 -2.190728 1.895801 9 1 0 0.230323 -2.713652 2.313069 10 1 0 2.099070 -1.587933 1.938428 11 6 0 3.545299 0.520829 0.956719 12 6 0 4.289519 -0.146207 -0.217852 13 6 0 5.808152 0.058806 -0.167483 14 6 0 6.551835 -0.607892 -1.332142 15 6 0 8.069494 -0.406517 -1.275542 16 1 0 8.570011 -0.892801 -2.120734 17 1 0 8.329468 0.658976 -1.303004 18 1 0 8.491077 -0.824952 -0.353146 19 1 0 6.324925 -1.683595 -1.337394 20 1 0 6.164625 -0.212154 -2.281757 21 1 0 6.031663 1.136302 -0.164284 22 1 0 6.198407 -0.333593 0.783881 23 1 0 4.062420 -1.221567 -0.221194 24 1 0 3.892438 0.250522 -1.162378 25 1 0 3.765274 1.596274 0.955070 26 1 0 3.941430 0.122810 1.901135 27 1 0 1.601313 2.187797 -0.076906 28 8 0 -0.889100 2.036668 -0.347348 29 6 0 -2.331920 2.059124 -0.156197 30 6 0 -2.810680 3.086296 -1.184424 31 1 0 -3.876872 3.300934 -1.064210 32 1 0 -2.256036 4.020887 -1.053585 33 1 0 -2.637302 2.725625 -2.203792 34 6 0 -2.633804 2.542865 1.268934 35 1 0 -3.714106 2.564703 1.450117 36 1 0 -2.173149 1.895526 2.020547 37 1 0 -2.241471 3.555345 1.409451 38 6 0 -2.848860 0.641869 -0.464726 39 6 0 -4.371232 0.452159 -0.509205 40 6 0 -4.709796 -0.917122 -1.126143 41 6 0 -3.759984 -2.022510 -0.713346 42 6 0 -2.654045 -1.789419 0.006579 43 1 0 -2.015055 -2.619892 0.285705 44 6 0 -4.126990 -3.408311 -1.180925 45 1 0 -5.102835 -3.719467 -0.781426 46 1 0 -4.213554 -3.448425 -2.276429 47 1 0 -3.382782 -4.149633 -0.873164 48 1 0 -4.701096 -0.840907 -2.225672 49 1 0 -5.740832 -1.200527 -0.867598 50 1 0 -4.778388 0.511803 0.509229 51 1 0 -4.857786 1.243004 -1.090942 52 1 0 -2.457954 0.411545 -1.467111 53 1 0 -2.718859 -0.266296 1.489605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4374004 0.1115143 0.1001375 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.5416196249 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005964 -0.000215 -0.001389 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759262994 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033660 -0.000078175 -0.000086267 2 6 -0.000066377 0.000080031 0.000302289 3 6 0.000066654 -0.000020233 -0.000048050 4 6 -0.000218009 -0.000020793 -0.000064768 5 6 -0.000033248 -0.000060424 -0.000038074 6 6 0.000164353 0.000064861 -0.000095516 7 6 0.000136906 -0.000003882 -0.000031113 8 8 -0.000054087 -0.000010847 0.000006902 9 1 0.000010200 0.000012232 0.000015261 10 1 -0.000022605 -0.000024858 0.000009681 11 6 0.000015783 -0.000006334 0.000007573 12 6 0.000006368 0.000001403 -0.000077838 13 6 0.000002807 0.000032080 0.000063626 14 6 -0.000003199 -0.000023042 -0.000030084 15 6 0.000025066 0.000011528 0.000006872 16 1 -0.000010392 0.000000879 0.000002761 17 1 -0.000000806 -0.000013678 0.000002698 18 1 -0.000001139 0.000007999 -0.000002592 19 1 0.000000556 0.000011529 0.000021939 20 1 -0.000002094 -0.000000958 0.000000149 21 1 -0.000001903 -0.000009730 -0.000020854 22 1 -0.000002795 -0.000015296 -0.000004541 23 1 0.000000423 0.000002068 0.000004731 24 1 0.000009396 0.000006175 0.000033795 25 1 0.000002716 0.000015808 -0.000033709 26 1 0.000012337 0.000008675 0.000013548 27 1 0.000018665 -0.000007354 0.000005175 28 8 0.000005470 -0.000020393 0.000190612 29 6 -0.000031036 0.000019676 -0.000255030 30 6 -0.000067360 -0.000026795 0.000044666 31 1 0.000005090 0.000005687 0.000010922 32 1 0.000008462 -0.000003700 -0.000004305 33 1 0.000031733 -0.000007525 -0.000015548 34 6 0.000041777 -0.000083888 0.000014005 35 1 -0.000001907 0.000026514 0.000002865 36 1 0.000000351 0.000024719 0.000001942 37 1 -0.000000030 0.000012346 -0.000002383 38 6 -0.000046881 0.000048131 0.000090390 39 6 0.000026293 -0.000015898 -0.000022830 40 6 0.000019635 -0.000008147 -0.000058854 41 6 -0.000028937 0.000007906 0.000005507 42 6 0.000034912 0.000047321 -0.000000621 43 1 -0.000012321 -0.000006019 -0.000008848 44 6 -0.000014717 -0.000002257 -0.000018042 45 1 -0.000010601 0.000017009 0.000012446 46 1 -0.000009267 0.000004118 0.000009444 47 1 -0.000006092 -0.000000292 0.000000147 48 1 0.000009674 0.000008592 0.000024895 49 1 -0.000000826 -0.000006476 0.000017388 50 1 -0.000006831 -0.000006508 -0.000002986 51 1 -0.000002207 0.000005611 -0.000007902 52 1 -0.000008247 0.000003770 -0.000009983 53 1 -0.000025370 -0.000003167 0.000018508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302289 RMS 0.000051114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141008 RMS 0.000026646 Search for a local minimum. Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.30D-05 DEPred=-2.20D-06 R= 5.91D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 1.4270D+00 2.9301D-01 Trust test= 5.91D+00 RLast= 9.77D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00175 0.00230 0.00242 0.00279 Eigenvalues --- 0.00285 0.00311 0.00364 0.00622 0.00692 Eigenvalues --- 0.00974 0.01078 0.01252 0.01298 0.01598 Eigenvalues --- 0.01826 0.02021 0.02181 0.02614 0.02725 Eigenvalues --- 0.02761 0.02808 0.02856 0.02879 0.02956 Eigenvalues --- 0.03027 0.03369 0.03390 0.03402 0.03694 Eigenvalues --- 0.03868 0.04012 0.04077 0.04722 0.04749 Eigenvalues --- 0.04754 0.04839 0.05101 0.05185 0.05375 Eigenvalues --- 0.05416 0.05423 0.05431 0.05442 0.05455 Eigenvalues --- 0.05572 0.05630 0.05662 0.06059 0.06803 Eigenvalues --- 0.07018 0.07160 0.07861 0.08422 0.08428 Eigenvalues --- 0.08438 0.08456 0.08712 0.09420 0.09637 Eigenvalues --- 0.11869 0.12271 0.12285 0.12293 0.12843 Eigenvalues --- 0.13507 0.15397 0.15985 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16011 0.16017 0.16047 0.16067 Eigenvalues --- 0.16094 0.16320 0.16730 0.16918 0.18667 Eigenvalues --- 0.19325 0.21275 0.21392 0.21913 0.21942 Eigenvalues --- 0.22043 0.23146 0.23621 0.23833 0.24138 Eigenvalues --- 0.25000 0.25619 0.25973 0.27199 0.27811 Eigenvalues --- 0.28046 0.28206 0.28552 0.28789 0.28817 Eigenvalues --- 0.28850 0.29015 0.29147 0.30422 0.30878 Eigenvalues --- 0.31115 0.31384 0.31802 0.31939 0.31948 Eigenvalues --- 0.31962 0.31971 0.31985 0.32014 0.32022 Eigenvalues --- 0.32034 0.32050 0.32057 0.32073 0.32105 Eigenvalues --- 0.32125 0.32136 0.32148 0.32169 0.32180 Eigenvalues --- 0.32198 0.32218 0.32232 0.32240 0.32266 Eigenvalues --- 0.32424 0.32650 0.33259 0.33337 0.33560 Eigenvalues --- 0.34048 0.37713 0.38907 0.46243 0.48947 Eigenvalues --- 0.51590 0.52612 0.53243 0.53864 0.55137 Eigenvalues --- 0.56272 0.56634 0.67245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.00190513D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95019 -0.02214 -0.19030 0.02984 0.23241 Iteration 1 RMS(Cart)= 0.00686405 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87867 0.00011 0.00020 0.00006 0.00026 2.87892 R2 2.91733 -0.00001 -0.00008 0.00001 -0.00006 2.91726 R3 2.87700 -0.00002 -0.00007 0.00002 -0.00005 2.87695 R4 2.08646 0.00000 0.00003 -0.00001 0.00002 2.08649 R5 2.65703 -0.00007 0.00014 -0.00003 0.00011 2.65715 R6 2.66070 -0.00013 -0.00019 -0.00002 -0.00021 2.66048 R7 2.64942 -0.00011 -0.00015 -0.00006 -0.00022 2.64921 R8 2.58400 -0.00005 -0.00010 0.00001 -0.00009 2.58391 R9 2.63070 -0.00014 -0.00013 0.00002 -0.00010 2.63060 R10 2.05187 0.00002 0.00008 -0.00003 0.00006 2.05193 R11 2.64695 -0.00013 -0.00027 -0.00001 -0.00027 2.64668 R12 2.86033 -0.00001 -0.00004 0.00002 -0.00002 2.86031 R13 2.63619 -0.00009 -0.00007 0.00006 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0.00013 -0.00022 3.12791 D148 -3.13921 0.00000 0.00037 0.00011 0.00047 -3.13873 D149 -0.02842 0.00000 0.00003 0.00013 0.00015 -0.02827 D150 -1.06249 -0.00001 -0.00068 0.00011 -0.00056 -1.06305 D151 1.00415 0.00000 -0.00066 0.00014 -0.00051 1.00363 D152 3.11125 0.00000 -0.00064 0.00014 -0.00050 3.11075 D153 2.09310 -0.00001 -0.00103 0.00012 -0.00091 2.09220 D154 -2.12345 0.00000 -0.00101 0.00015 -0.00086 -2.12431 D155 -0.01634 0.00000 -0.00099 0.00014 -0.00085 -0.01719 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.028392 0.001800 NO RMS Displacement 0.006867 0.001200 NO Predicted change in Energy=-6.102346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253665 -0.405833 0.497806 2 6 0 -0.756145 -0.181164 0.664807 3 6 0 -0.165865 1.013737 0.216586 4 6 0 1.214153 1.241070 0.312465 5 6 0 2.047886 0.295812 0.903385 6 6 0 1.471004 -0.867873 1.427422 7 6 0 0.097156 -1.086580 1.323737 8 8 0 -0.478030 -2.200567 1.888757 9 1 0 0.222667 -2.726120 2.304903 10 1 0 2.093804 -1.604635 1.934119 11 6 0 3.545776 0.505330 0.962113 12 6 0 4.290283 -0.147413 -0.220252 13 6 0 5.809048 0.055959 -0.165684 14 6 0 6.554008 -0.598017 -1.336718 15 6 0 8.071462 -0.395908 -1.276937 16 1 0 8.573191 -0.874564 -2.125762 17 1 0 8.330690 0.669959 -1.294964 18 1 0 8.492413 -0.821979 -0.357740 19 1 0 6.328148 -1.673819 -1.353066 20 1 0 6.167113 -0.192959 -2.282532 21 1 0 6.033026 1.133234 -0.150022 22 1 0 6.197858 -0.347400 0.781676 23 1 0 4.062350 -1.222468 -0.237432 24 1 0 3.894637 0.261689 -1.160078 25 1 0 3.766607 1.580565 0.974066 26 1 0 3.941140 0.095337 1.901700 27 1 0 1.606744 2.179060 -0.068438 28 8 0 -0.883306 2.035374 -0.341237 29 6 0 -2.326481 2.061348 -0.150848 30 6 0 -2.801427 3.092634 -1.176659 31 1 0 -3.866627 3.311553 -1.055376 32 1 0 -2.242852 4.024618 -1.043927 33 1 0 -2.630099 2.733695 -2.196990 34 6 0 -2.627461 2.542481 1.275272 35 1 0 -3.707735 2.566590 1.456437 36 1 0 -2.168530 1.892351 2.025552 37 1 0 -2.232696 3.553674 1.418270 38 6 0 -2.847086 0.646399 -0.463348 39 6 0 -4.370018 0.461452 -0.509552 40 6 0 -4.712107 -0.904905 -1.130860 41 6 0 -3.766819 -2.014478 -0.718860 42 6 0 -2.660747 -1.786687 0.002556 43 1 0 -2.025341 -2.620100 0.281098 44 6 0 -4.138696 -3.398263 -1.188601 45 1 0 -5.115765 -3.706410 -0.789760 46 1 0 -4.225078 -3.436453 -2.284185 47 1 0 -3.397289 -4.142752 -0.881719 48 1 0 -4.700852 -0.825734 -2.230160 49 1 0 -5.744593 -1.185504 -0.875110 50 1 0 -4.777822 0.519095 0.508750 51 1 0 -4.853733 1.255547 -1.089234 52 1 0 -2.456187 0.417673 -1.466103 53 1 0 -2.720048 -0.266819 1.488889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4376199 0.1114558 0.1001108 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.4539699904 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002043 0.000045 0.000484 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -968.759260043 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019616 -0.000040824 -0.000066300 2 6 -0.000027401 0.000054530 0.000187966 3 6 0.000036677 -0.000025911 -0.000037369 4 6 -0.000084541 0.000008337 -0.000037631 5 6 -0.000027644 -0.000009593 -0.000011062 6 6 0.000080497 0.000027727 -0.000026965 7 6 0.000048461 -0.000015049 -0.000048562 8 8 -0.000013627 -0.000004365 0.000005296 9 1 0.000007737 0.000007884 0.000008382 10 1 -0.000012520 -0.000007007 0.000006127 11 6 0.000022288 -0.000012661 0.000013713 12 6 -0.000009376 0.000001484 -0.000046248 13 6 0.000003550 0.000017684 0.000041512 14 6 -0.000003157 -0.000016718 -0.000021372 15 6 0.000007650 0.000008513 0.000007285 16 1 -0.000002839 0.000002216 0.000001657 17 1 0.000000056 -0.000007600 -0.000002021 18 1 0.000003999 -0.000000023 0.000000416 19 1 0.000000229 0.000006063 0.000005267 20 1 -0.000003562 0.000003887 0.000004929 21 1 0.000004242 -0.000004830 -0.000006798 22 1 0.000003389 -0.000010418 -0.000005591 23 1 0.000003502 0.000007667 0.000004883 24 1 -0.000003609 0.000005385 0.000011081 25 1 0.000004155 0.000002160 -0.000012303 26 1 0.000005191 -0.000000656 -0.000008913 27 1 0.000010243 -0.000010439 0.000008979 28 8 -0.000003217 0.000002008 0.000040396 29 6 -0.000008825 -0.000018929 -0.000065294 30 6 -0.000033626 -0.000014067 0.000016471 31 1 -0.000001587 -0.000007644 -0.000004877 32 1 0.000003071 -0.000003964 -0.000004114 33 1 0.000017293 -0.000004189 -0.000008937 34 6 0.000016791 -0.000032286 -0.000003085 35 1 -0.000001557 0.000009023 0.000004625 36 1 -0.000000732 0.000014352 -0.000000517 37 1 0.000000838 0.000002498 -0.000002219 38 6 -0.000020532 0.000035706 0.000066139 39 6 0.000013205 -0.000008674 -0.000025441 40 6 0.000011601 -0.000000062 -0.000041362 41 6 -0.000039387 0.000002452 0.000006590 42 6 0.000027415 0.000029639 0.000025489 43 1 -0.000005863 -0.000007702 -0.000005505 44 6 -0.000006954 -0.000002588 -0.000012234 45 1 -0.000006091 0.000010201 0.000009032 46 1 -0.000010770 0.000004426 0.000004179 47 1 -0.000003173 0.000002414 -0.000000768 48 1 0.000003451 0.000006212 0.000017002 49 1 0.000001053 -0.000005681 0.000012257 50 1 -0.000002857 -0.000007205 0.000000208 51 1 -0.000002213 0.000006738 -0.000003162 52 1 -0.000010526 -0.000000324 -0.000008859 53 1 -0.000010014 0.000000205 0.000007630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187966 RMS 0.000025572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080558 RMS 0.000011523 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= 2.95D-06 DEPred=-6.10D-07 R=-4.84D+00 Trust test=-4.84D+00 RLast= 2.66D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00213 0.00234 0.00248 0.00276 Eigenvalues --- 0.00281 0.00300 0.00336 0.00624 0.00699 Eigenvalues --- 0.01011 0.01100 0.01247 0.01370 0.01613 Eigenvalues --- 0.01826 0.01939 0.02181 0.02581 0.02694 Eigenvalues --- 0.02770 0.02784 0.02836 0.02876 0.02939 Eigenvalues --- 0.02989 0.03370 0.03389 0.03401 0.03702 Eigenvalues --- 0.03869 0.04023 0.04080 0.04716 0.04742 Eigenvalues --- 0.04752 0.04811 0.05120 0.05190 0.05387 Eigenvalues --- 0.05413 0.05416 0.05433 0.05443 0.05454 Eigenvalues --- 0.05572 0.05632 0.05633 0.06018 0.06814 Eigenvalues --- 0.07023 0.07155 0.07860 0.08382 0.08423 Eigenvalues --- 0.08438 0.08460 0.08632 0.09380 0.09624 Eigenvalues --- 0.11875 0.12165 0.12279 0.12294 0.12780 Eigenvalues --- 0.13456 0.15653 0.15830 0.15987 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16013 0.16038 0.16059 Eigenvalues --- 0.16101 0.16260 0.16365 0.16780 0.18699 Eigenvalues --- 0.19334 0.21032 0.21503 0.21895 0.21942 Eigenvalues --- 0.22043 0.23139 0.23277 0.23684 0.24257 Eigenvalues --- 0.24755 0.25007 0.25828 0.27473 0.27691 Eigenvalues --- 0.28118 0.28138 0.28533 0.28723 0.28797 Eigenvalues --- 0.28828 0.29011 0.29258 0.30123 0.30882 Eigenvalues --- 0.31102 0.31377 0.31802 0.31940 0.31949 Eigenvalues --- 0.31962 0.31971 0.31989 0.32011 0.32024 Eigenvalues --- 0.32032 0.32041 0.32057 0.32075 0.32105 Eigenvalues --- 0.32125 0.32132 0.32150 0.32164 0.32181 Eigenvalues --- 0.32199 0.32217 0.32230 0.32239 0.32270 Eigenvalues --- 0.32441 0.32690 0.33165 0.33322 0.33382 Eigenvalues --- 0.34257 0.35949 0.39038 0.46078 0.48988 Eigenvalues --- 0.51909 0.52553 0.53246 0.53865 0.55252 Eigenvalues --- 0.55911 0.56690 0.60971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.03312902D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09647 0.43829 -1.25394 0.46651 0.25268 Iteration 1 RMS(Cart)= 0.00212230 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87892 0.00005 0.00017 0.00011 0.00028 2.87920 R2 2.91726 -0.00002 -0.00011 -0.00005 -0.00015 2.91711 R3 2.87695 -0.00002 -0.00007 0.00000 -0.00006 2.87688 R4 2.08649 0.00000 0.00000 0.00001 0.00001 2.08650 R5 2.65715 -0.00004 -0.00007 -0.00004 -0.00011 2.65704 R6 2.66048 -0.00008 -0.00014 -0.00003 -0.00017 2.66031 R7 2.64921 -0.00004 -0.00007 0.00000 -0.00007 2.64913 R8 2.58391 -0.00002 -0.00007 -0.00001 -0.00008 2.58383 R9 2.63060 -0.00004 -0.00014 0.00001 -0.00013 2.63047 R10 2.05193 0.00001 0.00004 0.00000 0.00004 2.05197 R11 2.64668 -0.00006 -0.00009 -0.00003 -0.00012 2.64656 R12 2.86031 -0.00001 -0.00003 0.00001 -0.00002 2.86029 R13 2.63618 -0.00004 -0.00010 0.00001 -0.00009 2.63609 R14 2.05923 0.00002 0.00005 0.00001 0.00006 2.05929 R15 2.59867 0.00000 0.00004 -0.00001 0.00004 2.59871 R16 1.83251 0.00000 -0.00001 0.00001 0.00000 1.83251 R17 2.91432 -0.00001 0.00000 -0.00007 -0.00007 2.91425 R18 2.07443 0.00000 -0.00001 -0.00002 -0.00002 2.07441 R19 2.07632 -0.00001 0.00001 0.00000 0.00001 2.07632 R20 2.89750 0.00002 0.00007 0.00005 0.00012 2.89762 R21 2.07697 -0.00001 -0.00001 -0.00001 -0.00002 2.07696 R22 2.07627 -0.00001 -0.00001 -0.00003 -0.00004 2.07623 R23 2.89934 0.00000 0.00001 0.00001 0.00002 2.89936 R24 2.07950 0.00000 -0.00001 -0.00001 -0.00003 2.07947 R25 2.07987 -0.00001 0.00000 -0.00003 -0.00003 2.07984 R26 2.89510 0.00001 0.00003 0.00000 0.00003 2.89513 R27 2.07752 0.00000 -0.00002 -0.00001 -0.00002 2.07750 R28 2.07726 -0.00001 0.00000 -0.00002 -0.00002 2.07724 R29 2.07125 0.00000 0.00001 -0.00001 0.00000 2.07125 R30 2.07319 0.00000 0.00000 -0.00002 -0.00002 2.07317 R31 2.07324 0.00000 0.00001 -0.00001 0.00000 2.07325 R32 2.75127 0.00003 0.00026 -0.00005 0.00021 2.75148 R33 2.89160 -0.00001 -0.00007 -0.00001 -0.00007 2.89153 R34 2.90053 0.00000 -0.00004 -0.00001 -0.00005 2.90048 R35 2.90967 -0.00004 -0.00015 -0.00005 -0.00020 2.90947 R36 2.06775 0.00000 0.00001 0.00000 0.00001 2.06776 R37 2.06855 0.00000 0.00000 0.00000 0.00001 2.06856 R38 2.06946 0.00000 0.00002 -0.00001 0.00001 2.06947 R39 2.07043 0.00000 0.00002 -0.00001 0.00001 2.07044 R40 2.06682 0.00001 0.00002 0.00000 0.00003 2.06684 R41 2.06906 0.00000 0.00001 0.00000 0.00001 2.06906 R42 2.90038 0.00002 0.00007 0.00002 0.00009 2.90047 R43 2.07925 -0.00001 0.00000 0.00000 0.00000 2.07925 R44 2.90918 -0.00001 -0.00007 -0.00001 -0.00008 2.90910 R45 2.07575 -0.00001 0.00001 -0.00001 0.00000 2.07574 R46 2.07061 0.00000 0.00002 -0.00002 0.00000 2.07061 R47 2.86246 0.00002 0.00006 0.00004 0.00010 2.86256 R48 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 R49 2.07884 -0.00001 -0.00003 -0.00004 -0.00006 2.07878 R50 2.53232 0.00001 0.00003 0.00000 0.00003 2.53235 R51 2.84955 0.00000 0.00002 -0.00001 0.00001 2.84956 R52 2.04920 0.00000 0.00003 -0.00003 0.00000 2.04920 R53 2.07758 0.00000 0.00001 -0.00003 -0.00002 2.07756 R54 2.07803 0.00000 -0.00002 0.00001 -0.00001 2.07802 R55 2.06847 0.00000 0.00001 -0.00001 0.00000 2.06847 A1 1.92366 0.00000 -0.00008 0.00000 -0.00008 1.92359 A2 2.01779 0.00001 0.00009 0.00010 0.00019 2.01799 A3 1.87365 -0.00001 -0.00007 -0.00008 -0.00015 1.87350 A4 1.88905 0.00000 0.00005 0.00001 0.00006 1.88910 A5 1.88670 0.00001 0.00010 0.00005 0.00015 1.88685 A6 1.86842 0.00000 -0.00008 -0.00009 -0.00017 1.86825 A7 2.09790 -0.00002 -0.00011 -0.00002 -0.00013 2.09777 A8 2.15584 -0.00002 0.00002 -0.00006 -0.00004 2.15580 A9 2.02781 0.00004 0.00011 0.00008 0.00019 2.02800 A10 2.12851 -0.00004 -0.00018 -0.00005 -0.00023 2.12828 A11 2.14685 0.00002 0.00020 0.00000 0.00020 2.14705 A12 2.00782 0.00002 -0.00002 0.00005 0.00003 2.00785 A13 2.10423 0.00002 0.00017 0.00002 0.00019 2.10442 A14 2.06236 0.00000 -0.00010 0.00005 -0.00005 2.06230 A15 2.11642 -0.00002 -0.00007 -0.00006 -0.00013 2.11628 A16 2.06727 -0.00001 -0.00010 0.00001 -0.00009 2.06718 A17 2.11201 -0.00001 -0.00010 -0.00001 -0.00011 2.11190 A18 2.10378 0.00002 0.00020 0.00001 0.00021 2.10399 A19 2.10377 0.00001 0.00004 0.00000 0.00004 2.10382 A20 2.09478 0.00000 0.00001 0.00001 0.00002 2.09480 A21 2.08452 -0.00001 -0.00005 -0.00001 -0.00006 2.08447 A22 2.13042 -0.00002 -0.00003 -0.00003 -0.00006 2.13035 A23 2.04853 0.00003 0.00010 0.00008 0.00018 2.04871 A24 2.10411 -0.00002 -0.00007 -0.00005 -0.00012 2.10399 A25 1.88928 -0.00002 -0.00014 0.00003 -0.00011 1.88917 A26 1.97079 0.00001 0.00008 0.00015 0.00023 1.97102 A27 1.91249 -0.00001 -0.00017 -0.00009 -0.00026 1.91223 A28 1.91519 -0.00001 0.00003 -0.00007 -0.00003 1.91516 A29 1.90267 0.00001 0.00006 0.00005 0.00011 1.90278 A30 1.90072 0.00000 0.00001 -0.00006 -0.00005 1.90067 A31 1.85855 0.00000 -0.00003 0.00001 -0.00001 1.85853 A32 1.97660 0.00000 -0.00006 -0.00006 -0.00012 1.97648 A33 1.90273 0.00000 -0.00004 0.00013 0.00009 1.90282 A34 1.90114 0.00000 0.00011 -0.00007 0.00003 1.90117 A35 1.91316 0.00000 0.00001 0.00004 0.00005 1.91320 A36 1.91531 -0.00001 -0.00008 -0.00007 -0.00015 1.91516 A37 1.85059 0.00000 0.00008 0.00005 0.00012 1.85071 A38 1.97931 0.00000 0.00002 0.00001 0.00003 1.97935 A39 1.90918 -0.00001 -0.00010 -0.00004 -0.00014 1.90904 A40 1.90916 0.00000 0.00004 -0.00001 0.00004 1.90919 A41 1.90638 0.00000 0.00003 0.00002 0.00006 1.90643 A42 1.90629 -0.00001 -0.00007 -0.00003 -0.00010 1.90618 A43 1.84899 0.00000 0.00007 0.00005 0.00012 1.84911 A44 1.97677 -0.00001 -0.00005 -0.00005 -0.00010 1.97668 A45 1.90573 0.00000 -0.00004 0.00002 -0.00002 1.90570 A46 1.90579 0.00000 0.00007 0.00001 0.00008 1.90587 A47 1.91045 0.00000 -0.00005 0.00003 -0.00003 1.91043 A48 1.91090 0.00000 0.00002 -0.00003 0.00000 1.91089 A49 1.84989 0.00000 0.00005 0.00003 0.00008 1.84997 A50 1.94505 0.00000 0.00002 -0.00001 0.00002 1.94506 A51 1.94075 0.00000 0.00000 0.00004 0.00004 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1.00874 0.00000 -0.00047 0.00074 0.00027 1.00901 D59 1.01518 0.00000 -0.00043 0.00054 0.00010 1.01528 D60 -3.13320 0.00000 -0.00049 0.00064 0.00015 -3.13305 D61 -1.12124 0.00001 -0.00036 0.00072 0.00036 -1.12088 D62 -1.00599 -0.00001 -0.00044 0.00053 0.00009 -1.00590 D63 1.12882 -0.00001 -0.00050 0.00063 0.00013 1.12895 D64 3.14078 0.00000 -0.00037 0.00071 0.00034 3.14112 D65 3.13659 0.00000 -0.00133 0.00076 -0.00058 3.13601 D66 -1.01395 0.00000 -0.00134 0.00076 -0.00058 -1.01453 D67 1.00407 0.00000 -0.00129 0.00079 -0.00049 1.00358 D68 1.00760 0.00000 -0.00125 0.00061 -0.00064 1.00696 D69 3.14025 0.00000 -0.00126 0.00061 -0.00065 3.13960 D70 -1.12492 0.00000 -0.00120 0.00064 -0.00056 -1.12547 D71 -1.01808 0.00000 -0.00130 0.00057 -0.00073 -1.01881 D72 1.11457 0.00000 -0.00131 0.00058 -0.00073 1.11383 D73 3.13259 0.00000 -0.00125 0.00061 -0.00064 3.13195 D74 -3.13896 0.00000 -0.00103 -0.00037 -0.00139 -3.14035 D75 -1.00533 0.00000 -0.00115 -0.00036 -0.00151 -1.00684 D76 1.00998 0.00000 -0.00108 -0.00031 -0.00138 1.00860 D77 1.01002 0.00000 -0.00094 -0.00034 -0.00128 1.00874 D78 -3.13953 0.00000 -0.00107 -0.00033 -0.00140 -3.14093 D79 -1.12422 0.00000 -0.00099 -0.00028 -0.00127 -1.12550 D80 -1.00485 0.00000 -0.00101 -0.00039 -0.00140 -1.00625 D81 1.12878 -0.00001 -0.00114 -0.00038 -0.00152 1.12727 D82 -3.13909 0.00000 -0.00106 -0.00033 -0.00139 -3.14048 D83 3.14120 0.00000 -0.00087 -0.00035 -0.00121 3.13999 D84 -1.04537 0.00000 -0.00087 -0.00030 -0.00117 -1.04654 D85 1.04435 0.00000 -0.00087 -0.00028 -0.00115 1.04320 D86 1.01021 0.00000 -0.00075 -0.00035 -0.00110 1.00911 D87 3.10682 0.00000 -0.00075 -0.00030 -0.00106 3.10576 D88 -1.08665 0.00000 -0.00075 -0.00029 -0.00104 -1.08769 D89 -1.01059 0.00000 -0.00079 -0.00039 -0.00118 -1.01176 D90 1.08603 0.00000 -0.00080 -0.00034 -0.00113 1.08489 D91 -3.10744 0.00000 -0.00079 -0.00032 -0.00111 -3.10856 D92 -2.90014 0.00001 0.00064 -0.00020 0.00044 -2.89970 D93 1.33224 0.00001 0.00078 -0.00022 0.00056 1.33280 D94 -0.82914 0.00000 0.00068 -0.00016 0.00052 -0.82862 D95 -3.01208 0.00000 0.00056 -0.00038 0.00019 -3.01190 D96 -0.92425 0.00000 0.00041 -0.00037 0.00003 -0.92422 D97 1.15753 0.00000 0.00049 -0.00036 0.00012 1.15765 D98 -0.98317 0.00000 0.00035 -0.00034 0.00000 -0.98317 D99 1.10466 -0.00001 0.00019 -0.00034 -0.00015 1.10451 D100 -3.09674 0.00000 0.00027 -0.00033 -0.00006 -3.09680 D101 1.26461 0.00000 0.00056 -0.00042 0.00013 1.26474 D102 -2.93075 0.00000 0.00040 -0.00042 -0.00002 -2.93076 D103 -0.84896 0.00000 0.00048 -0.00041 0.00007 -0.84889 D104 -3.13366 0.00000 0.00019 -0.00012 0.00007 -3.13359 D105 -1.02702 0.00000 0.00025 -0.00016 0.00009 -1.02693 D106 1.06274 0.00000 0.00020 -0.00013 0.00007 1.06281 D107 1.17938 0.00000 0.00037 -0.00017 0.00021 1.17959 D108 -2.99716 0.00000 0.00043 -0.00021 0.00023 -2.99694 D109 -0.90740 0.00000 0.00038 -0.00018 0.00020 -0.90720 D110 -1.04944 0.00000 0.00020 -0.00013 0.00008 -1.04937 D111 1.05720 0.00000 0.00026 -0.00017 0.00010 1.05730 D112 -3.13622 0.00000 0.00021 -0.00014 0.00007 -3.13615 D113 1.07853 0.00000 -0.00009 0.00002 -0.00007 1.07845 D114 -3.00791 0.00001 0.00022 -0.00003 0.00019 -3.00772 D115 -0.93389 0.00000 -0.00002 -0.00005 -0.00007 -0.93396 D116 3.04669 0.00000 -0.00014 0.00008 -0.00006 3.04663 D117 -1.03974 0.00001 0.00017 0.00003 0.00020 -1.03954 D118 1.03428 0.00000 -0.00007 0.00001 -0.00006 1.03422 D119 -1.02292 0.00000 -0.00001 0.00002 0.00001 -1.02291 D120 1.17383 0.00001 0.00030 -0.00003 0.00027 1.17410 D121 -3.03533 0.00000 0.00005 -0.00004 0.00001 -3.03532 D122 -1.13520 0.00000 -0.00021 -0.00017 -0.00039 -1.13559 D123 0.97022 0.00000 -0.00030 -0.00019 -0.00049 0.96973 D124 3.02888 0.00000 -0.00025 -0.00017 -0.00042 3.02846 D125 2.92393 -0.00001 -0.00052 -0.00015 -0.00066 2.92327 D126 -1.25383 -0.00001 -0.00061 -0.00016 -0.00077 -1.25460 D127 0.80483 -0.00001 -0.00055 -0.00014 -0.00070 0.80414 D128 0.87482 0.00000 -0.00032 -0.00017 -0.00049 0.87432 D129 2.98024 0.00000 -0.00041 -0.00019 -0.00060 2.97964 D130 -1.24428 0.00000 -0.00036 -0.00017 -0.00052 -1.24481 D131 0.66924 0.00000 0.00082 0.00033 0.00115 0.67038 D132 -1.45420 0.00000 0.00094 0.00041 0.00135 -1.45285 D133 2.82128 0.00000 0.00081 0.00037 0.00118 2.82246 D134 -1.43358 0.00000 0.00086 0.00034 0.00120 -1.43237 D135 2.72617 0.00000 0.00099 0.00042 0.00141 2.72758 D136 0.71847 0.00000 0.00086 0.00038 0.00124 0.71971 D137 2.81058 0.00000 0.00084 0.00030 0.00114 2.81172 D138 0.68714 0.00000 0.00097 0.00038 0.00134 0.68848 D139 -1.32056 0.00000 0.00084 0.00034 0.00118 -1.31939 D140 -0.11676 -0.00001 -0.00096 -0.00039 -0.00135 -0.11811 D141 3.03858 0.00000 -0.00136 0.00017 -0.00118 3.03740 D142 2.01781 -0.00002 -0.00114 -0.00050 -0.00164 2.01617 D143 -1.11003 -0.00001 -0.00154 0.00006 -0.00147 -1.11151 D144 -2.27199 -0.00001 -0.00095 -0.00045 -0.00140 -2.27339 D145 0.88336 0.00000 -0.00135 0.00011 -0.00124 0.88212 D146 0.01744 0.00000 0.00024 0.00023 0.00048 0.01792 D147 3.12791 0.00000 -0.00025 0.00050 0.00026 3.12817 D148 -3.13873 0.00000 0.00067 -0.00036 0.00031 -3.13843 D149 -0.02827 0.00000 0.00018 -0.00009 0.00009 -0.02818 D150 -1.06305 -0.00001 -0.00016 -0.00051 -0.00067 -1.06372 D151 1.00363 0.00000 -0.00010 -0.00050 -0.00060 1.00303 D152 3.11075 0.00000 -0.00015 -0.00042 -0.00057 3.11018 D153 2.09220 0.00000 -0.00056 0.00004 -0.00051 2.09168 D154 -2.12431 0.00000 -0.00050 0.00006 -0.00044 -2.12475 D155 -0.01719 0.00000 -0.00055 0.00014 -0.00041 -0.01760 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011202 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-2.631695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253704 -0.405950 0.498078 2 6 0 -0.756017 -0.180863 0.664350 3 6 0 -0.166446 1.014161 0.215708 4 6 0 1.213553 1.241679 0.310871 5 6 0 2.047889 0.296728 0.901268 6 6 0 1.471609 -0.867113 1.425450 7 6 0 0.097829 -1.086247 1.322419 8 8 0 -0.476553 -2.200636 1.887513 9 1 0 0.224715 -2.726016 2.302918 10 1 0 2.094897 -1.603901 1.931576 11 6 0 3.545631 0.507276 0.959820 12 6 0 4.291106 -0.147961 -0.220507 13 6 0 5.809749 0.056719 -0.165628 14 6 0 6.555975 -0.600346 -1.334137 15 6 0 8.073055 -0.395165 -1.274920 16 1 0 8.575929 -0.877128 -2.121189 17 1 0 8.330380 0.671051 -1.298147 18 1 0 8.494466 -0.815944 -0.353497 19 1 0 6.332160 -1.676618 -1.346317 20 1 0 6.168467 -0.199641 -2.281541 21 1 0 6.032768 1.134220 -0.153204 22 1 0 6.198309 -0.343448 0.783169 23 1 0 4.063958 -1.223211 -0.235132 24 1 0 3.895805 0.258613 -1.161551 25 1 0 3.765545 1.582713 0.969147 26 1 0 3.940961 0.100008 1.900609 27 1 0 1.605770 2.179757 -0.070258 28 8 0 -0.884359 2.035745 -0.341506 29 6 0 -2.327596 2.061163 -0.150679 30 6 0 -2.803190 3.092192 -1.176392 31 1 0 -3.868401 3.310833 -1.054678 32 1 0 -2.244879 4.024366 -1.043854 33 1 0 -2.632231 2.733457 -2.196861 34 6 0 -2.628162 2.542434 1.275453 35 1 0 -3.708350 2.566148 1.457208 36 1 0 -2.168640 1.892716 2.025750 37 1 0 -2.233784 3.553830 1.418117 38 6 0 -2.847729 0.646070 -0.462805 39 6 0 -4.370667 0.460721 -0.508745 40 6 0 -4.712248 -0.905461 -1.130613 41 6 0 -3.767151 -2.014982 -0.717834 42 6 0 -2.660957 -1.786896 0.003331 43 1 0 -2.025699 -2.620325 0.282168 44 6 0 -4.139266 -3.399014 -1.186683 45 1 0 -5.116098 -3.706877 -0.787073 46 1 0 -4.226227 -3.437839 -2.282194 47 1 0 -3.397723 -4.143357 -0.879780 48 1 0 -4.699802 -0.825971 -2.229875 49 1 0 -5.744930 -1.186167 -0.875915 50 1 0 -4.778297 0.517671 0.509663 51 1 0 -4.854765 1.254952 -1.087919 52 1 0 -2.457116 0.417379 -1.465680 53 1 0 -2.719482 -0.267016 1.489463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4377925 0.1114344 0.1000779 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.4215770531 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 -0.000008 -0.000054 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -968.759260700 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001917 0.000002727 -0.000009711 2 6 -0.000014351 0.000000442 0.000003311 3 6 0.000012508 -0.000004467 -0.000001513 4 6 0.000021091 0.000009391 -0.000006059 5 6 -0.000010794 0.000009073 0.000004195 6 6 0.000004270 0.000002493 0.000022634 7 6 -0.000002705 -0.000001167 -0.000017560 8 8 0.000002282 -0.000002423 0.000001426 9 1 0.000004505 0.000009781 0.000001725 10 1 0.000000804 0.000002599 0.000000632 11 6 0.000003883 -0.000005613 0.000004902 12 6 0.000001033 0.000006018 -0.000000686 13 6 0.000001593 -0.000004338 0.000002439 14 6 0.000000398 0.000001050 -0.000002840 15 6 -0.000005191 0.000000542 0.000001746 16 1 0.000001850 -0.000000349 0.000000672 17 1 0.000002550 -0.000000349 -0.000003033 18 1 0.000003501 -0.000000723 0.000002954 19 1 -0.000000205 0.000000910 -0.000003427 20 1 -0.000000931 0.000000096 0.000000777 21 1 0.000005957 -0.000000416 0.000002916 22 1 0.000004452 0.000003102 -0.000000606 23 1 0.000001523 0.000004617 0.000001997 24 1 -0.000003648 -0.000005651 -0.000005798 25 1 0.000003449 -0.000004249 0.000004000 26 1 0.000001786 0.000000820 -0.000005651 27 1 0.000001486 -0.000004850 0.000001714 28 8 -0.000000927 -0.000001491 -0.000013238 29 6 0.000002246 -0.000011193 0.000012522 30 6 0.000003295 -0.000002214 -0.000000201 31 1 -0.000001166 -0.000007257 -0.000004227 32 1 0.000001037 -0.000006052 -0.000002892 33 1 -0.000003584 -0.000004850 -0.000001992 34 6 0.000001351 0.000005072 -0.000002921 35 1 0.000002136 -0.000003258 0.000000033 36 1 0.000002564 -0.000002291 -0.000000627 37 1 0.000002487 -0.000004000 -0.000001734 38 6 -0.000002198 0.000004839 0.000012997 39 6 -0.000002075 -0.000006000 -0.000014497 40 6 -0.000002138 0.000009279 -0.000005375 41 6 -0.000005397 -0.000010854 0.000010021 42 6 0.000007938 0.000000550 0.000010311 43 1 -0.000003425 0.000003269 0.000000487 44 6 -0.000008302 0.000007196 -0.000001501 45 1 -0.000007319 0.000002986 -0.000000964 46 1 -0.000006694 0.000006256 0.000000684 47 1 -0.000004742 0.000003872 0.000001524 48 1 -0.000005314 -0.000000476 0.000002981 49 1 -0.000001391 -0.000001230 -0.000001629 50 1 -0.000001759 -0.000001864 0.000001827 51 1 -0.000003906 -0.000000304 -0.000002300 52 1 -0.000005805 -0.000002484 -0.000002283 53 1 0.000003907 0.000003433 0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022634 RMS 0.000005606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020882 RMS 0.000003508 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -6.56D-07 DEPred=-2.63D-07 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.09D-02 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00226 0.00241 0.00246 0.00270 Eigenvalues --- 0.00280 0.00300 0.00335 0.00623 0.00685 Eigenvalues --- 0.01000 0.01095 0.01216 0.01335 0.01601 Eigenvalues --- 0.01815 0.01923 0.02170 0.02569 0.02690 Eigenvalues --- 0.02764 0.02777 0.02828 0.02890 0.02926 Eigenvalues --- 0.02988 0.03370 0.03397 0.03403 0.03696 Eigenvalues --- 0.03873 0.04035 0.04073 0.04715 0.04743 Eigenvalues --- 0.04752 0.04804 0.05119 0.05188 0.05380 Eigenvalues --- 0.05416 0.05418 0.05439 0.05444 0.05454 Eigenvalues --- 0.05572 0.05630 0.05641 0.05989 0.06822 Eigenvalues --- 0.07022 0.07157 0.07858 0.08374 0.08423 Eigenvalues --- 0.08439 0.08492 0.08634 0.09364 0.09619 Eigenvalues --- 0.11876 0.12220 0.12279 0.12295 0.12831 Eigenvalues --- 0.13576 0.15556 0.15890 0.15988 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16013 0.16021 0.16054 0.16064 Eigenvalues --- 0.16102 0.16253 0.16391 0.16799 0.18714 Eigenvalues --- 0.19334 0.20873 0.21415 0.21882 0.21929 Eigenvalues --- 0.22048 0.23139 0.23349 0.23695 0.23999 Eigenvalues --- 0.24724 0.25013 0.25877 0.27420 0.27638 Eigenvalues --- 0.28099 0.28166 0.28509 0.28686 0.28799 Eigenvalues --- 0.28835 0.29008 0.29418 0.30026 0.30908 Eigenvalues --- 0.31114 0.31381 0.31801 0.31940 0.31949 Eigenvalues --- 0.31965 0.31971 0.31987 0.32012 0.32025 Eigenvalues --- 0.32031 0.32041 0.32058 0.32075 0.32106 Eigenvalues --- 0.32125 0.32129 0.32150 0.32160 0.32181 Eigenvalues --- 0.32198 0.32217 0.32233 0.32244 0.32270 Eigenvalues --- 0.32449 0.32737 0.33128 0.33317 0.33398 Eigenvalues --- 0.33956 0.36545 0.39004 0.46111 0.49042 Eigenvalues --- 0.51894 0.52620 0.53237 0.53850 0.55124 Eigenvalues --- 0.55677 0.56767 0.63553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.10611629D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09641 -0.24087 0.29159 -0.29657 0.14944 Iteration 1 RMS(Cart)= 0.00281335 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87920 0.00000 -0.00002 0.00002 0.00000 2.87920 R2 2.91711 -0.00001 -0.00001 -0.00001 -0.00002 2.91709 R3 2.87688 0.00000 0.00000 0.00000 0.00000 2.87688 R4 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 R5 2.65704 0.00001 -0.00006 0.00002 -0.00004 2.65699 R6 2.66031 -0.00001 0.00003 -0.00001 0.00001 2.66032 R7 2.64913 0.00001 0.00004 0.00000 0.00004 2.64918 R8 2.58383 0.00000 0.00001 -0.00001 0.00000 2.58382 R9 2.63047 0.00002 -0.00003 0.00002 -0.00001 2.63046 R10 2.05197 0.00000 -0.00001 0.00000 -0.00001 2.05196 R11 2.64656 0.00000 0.00006 -0.00002 0.00004 2.64659 R12 2.86029 0.00000 -0.00001 0.00001 0.00000 2.86030 R13 2.63609 0.00001 -0.00004 0.00002 -0.00002 2.63607 R14 2.05929 0.00000 0.00001 0.00000 0.00001 2.05929 R15 2.59871 0.00000 -0.00002 0.00000 -0.00001 2.59869 R16 1.83251 0.00000 0.00000 0.00000 0.00000 1.83251 R17 2.91425 0.00000 0.00000 -0.00002 -0.00001 2.91424 R18 2.07441 0.00000 -0.00002 0.00000 -0.00003 2.07438 R19 2.07632 0.00000 0.00002 0.00000 0.00002 2.07634 R20 2.89762 0.00000 0.00000 0.00001 0.00000 2.89762 R21 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 R22 2.07623 0.00000 0.00000 0.00001 0.00001 2.07624 R23 2.89936 0.00000 0.00001 -0.00001 0.00000 2.89936 R24 2.07947 0.00000 0.00000 0.00001 0.00001 2.07948 R25 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 R26 2.89513 0.00000 0.00000 0.00001 0.00000 2.89514 R27 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 R28 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 R29 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R30 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R31 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R32 2.75148 -0.00001 -0.00004 0.00000 -0.00004 2.75144 R33 2.89153 0.00000 -0.00001 0.00000 0.00000 2.89152 R34 2.90048 0.00000 0.00001 0.00001 0.00002 2.90050 R35 2.90947 0.00000 0.00000 0.00000 0.00000 2.90947 R36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06775 R37 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R39 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 R40 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 R41 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R42 2.90047 0.00001 0.00000 0.00004 0.00004 2.90051 R43 2.07925 0.00000 0.00000 0.00000 0.00000 2.07924 R44 2.90910 0.00000 0.00001 -0.00002 -0.00001 2.90910 R45 2.07574 0.00000 0.00000 0.00000 -0.00001 2.07574 R46 2.07061 0.00000 0.00000 0.00000 0.00000 2.07060 R47 2.86256 0.00000 0.00001 0.00001 0.00002 2.86258 R48 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 R49 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R50 2.53235 0.00000 0.00001 0.00000 0.00001 2.53236 R51 2.84956 0.00000 0.00000 0.00000 0.00000 2.84956 R52 2.04920 0.00000 0.00001 0.00000 0.00000 2.04921 R53 2.07756 0.00000 0.00000 0.00000 0.00001 2.07756 R54 2.07802 0.00000 0.00000 0.00000 -0.00001 2.07802 R55 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A1 1.92359 0.00000 0.00003 0.00001 0.00004 1.92362 A2 2.01799 0.00000 -0.00005 0.00002 -0.00003 2.01796 A3 1.87350 0.00000 0.00003 -0.00003 0.00000 1.87349 A4 1.88910 0.00000 -0.00004 0.00000 -0.00003 1.88907 A5 1.88685 0.00000 0.00000 -0.00001 0.00000 1.88685 A6 1.86825 0.00000 0.00002 0.00001 0.00003 1.86829 A7 2.09777 0.00000 0.00002 -0.00001 0.00001 2.09778 A8 2.15580 -0.00001 -0.00006 0.00001 -0.00004 2.15576 A9 2.02800 0.00001 0.00004 0.00000 0.00004 2.02804 A10 2.12828 0.00000 -0.00002 0.00000 -0.00002 2.12826 A11 2.14705 0.00000 -0.00001 0.00000 -0.00001 2.14704 A12 2.00785 0.00001 0.00003 0.00000 0.00003 2.00788 A13 2.10442 -0.00001 -0.00001 0.00000 -0.00001 2.10440 A14 2.06230 0.00001 0.00003 0.00001 0.00004 2.06234 A15 2.11628 0.00000 -0.00001 -0.00001 -0.00002 2.11626 A16 2.06718 0.00000 0.00002 0.00000 0.00002 2.06720 A17 2.11190 0.00001 0.00005 0.00001 0.00007 2.11197 A18 2.10399 -0.00002 -0.00008 -0.00001 -0.00009 2.10391 A19 2.10382 0.00000 -0.00002 0.00001 -0.00002 2.10380 A20 2.09480 0.00000 0.00001 0.00001 0.00002 2.09482 A21 2.08447 0.00000 0.00001 -0.00001 0.00000 2.08446 A22 2.13035 0.00000 -0.00002 0.00000 -0.00001 2.13034 A23 2.04871 0.00000 -0.00005 0.00002 -0.00004 2.04867 A24 2.10399 0.00000 0.00007 -0.00002 0.00005 2.10404 A25 1.88917 0.00000 0.00000 -0.00002 -0.00002 1.88915 A26 1.97102 -0.00002 -0.00008 0.00001 -0.00007 1.97095 A27 1.91223 0.00001 -0.00001 0.00001 0.00001 1.91224 A28 1.91516 0.00000 0.00004 -0.00002 0.00003 1.91518 A29 1.90278 0.00000 0.00005 0.00000 0.00005 1.90283 A30 1.90067 0.00000 -0.00002 0.00000 -0.00002 1.90065 A31 1.85853 0.00000 0.00002 0.00000 0.00002 1.85855 A32 1.97648 0.00001 0.00006 0.00000 0.00006 1.97654 A33 1.90282 -0.00001 -0.00001 -0.00001 -0.00002 1.90279 A34 1.90117 0.00000 -0.00002 0.00003 0.00001 1.90119 A35 1.91320 0.00000 -0.00002 -0.00002 -0.00004 1.91316 A36 1.91516 0.00000 0.00001 0.00002 0.00002 1.91518 A37 1.85071 0.00000 -0.00002 -0.00002 -0.00003 1.85068 A38 1.97935 -0.00001 -0.00004 -0.00001 -0.00005 1.97930 A39 1.90904 0.00001 0.00002 0.00001 0.00003 1.90907 A40 1.90919 0.00000 0.00003 -0.00002 0.00001 1.90920 A41 1.90643 0.00000 -0.00001 0.00000 0.00000 1.90643 A42 1.90618 0.00000 0.00000 0.00001 0.00002 1.90620 A43 1.84911 0.00000 0.00000 0.00000 0.00000 1.84911 A44 1.97668 0.00000 0.00000 -0.00001 0.00000 1.97668 A45 1.90570 0.00000 0.00000 0.00001 0.00000 1.90571 A46 1.90587 0.00000 -0.00001 -0.00001 -0.00002 1.90585 A47 1.91043 0.00000 0.00001 0.00002 0.00002 1.91045 A48 1.91089 0.00000 0.00001 -0.00001 0.00000 1.91089 A49 1.84997 0.00000 0.00000 0.00000 -0.00001 1.84996 A50 1.94506 0.00000 0.00001 0.00000 0.00001 1.94507 A51 1.94079 -0.00001 -0.00002 -0.00002 -0.00004 1.94075 A52 1.94062 0.00001 0.00002 0.00001 0.00003 1.94065 A53 1.87905 0.00000 -0.00001 0.00000 -0.00001 1.87904 A54 1.87924 0.00000 0.00000 0.00000 0.00000 1.87925 A55 1.87594 0.00000 0.00000 0.00000 0.00000 1.87594 A56 2.07154 0.00000 -0.00002 0.00000 -0.00002 2.07152 A57 1.80493 0.00000 0.00003 -0.00004 -0.00001 1.80492 A58 1.89796 0.00000 0.00004 -0.00002 0.00002 1.89797 A59 1.86738 0.00000 -0.00001 0.00000 -0.00001 1.86737 A60 1.92912 0.00000 0.00000 0.00003 0.00003 1.92915 A61 1.95888 0.00000 -0.00002 0.00003 0.00002 1.95889 A62 1.99370 0.00000 -0.00003 -0.00001 -0.00004 1.99366 A63 1.94191 0.00000 0.00000 0.00000 0.00000 1.94191 A64 1.91146 0.00000 0.00001 0.00002 0.00003 1.91149 A65 1.93414 0.00000 -0.00001 -0.00002 -0.00003 1.93411 A66 1.88904 0.00000 0.00001 0.00000 0.00001 1.88905 A67 1.89767 0.00000 -0.00001 0.00000 -0.00001 1.89766 A68 1.88827 0.00000 0.00000 0.00000 0.00000 1.88827 A69 1.93263 0.00000 -0.00001 0.00001 0.00000 1.93263 A70 1.94858 0.00000 0.00000 -0.00003 -0.00003 1.94855 A71 1.91790 0.00000 0.00000 0.00003 0.00002 1.91792 A72 1.88944 0.00000 0.00000 0.00000 0.00000 1.88944 A73 1.88968 0.00000 0.00000 0.00000 0.00001 1.88969 A74 1.88390 0.00000 0.00001 0.00000 0.00001 1.88391 A75 1.95001 0.00000 0.00000 -0.00001 0.00000 1.95001 A76 1.89458 0.00000 -0.00003 -0.00001 -0.00004 1.89454 A77 1.86408 0.00000 -0.00002 -0.00001 -0.00002 1.86405 A78 2.04010 0.00000 0.00005 0.00002 0.00007 2.04017 A79 1.82956 0.00000 0.00000 0.00002 0.00001 1.82957 A80 1.87535 0.00000 -0.00001 -0.00002 -0.00003 1.87533 A81 1.91710 0.00000 -0.00001 -0.00001 -0.00002 1.91708 A82 1.91156 0.00000 0.00000 -0.00002 -0.00002 1.91154 A83 1.94622 0.00000 0.00000 0.00003 0.00003 1.94625 A84 1.91580 0.00000 0.00003 -0.00002 0.00001 1.91581 A85 1.90892 0.00000 0.00000 0.00001 0.00000 1.90892 A86 1.86349 0.00000 -0.00001 0.00001 0.00000 1.86349 A87 1.98396 0.00000 0.00003 -0.00003 0.00001 1.98396 A88 1.91386 0.00000 -0.00001 -0.00001 -0.00003 1.91383 A89 1.91902 0.00000 0.00000 0.00002 0.00002 1.91904 A90 1.89394 0.00000 -0.00004 -0.00001 -0.00004 1.89389 A91 1.91315 0.00000 0.00002 0.00002 0.00004 1.91319 A92 1.83373 0.00000 0.00000 0.00000 0.00000 1.83374 A93 2.13767 0.00000 -0.00001 0.00000 -0.00001 2.13767 A94 2.01926 0.00000 0.00000 0.00000 -0.00001 2.01926 A95 2.12616 0.00000 0.00001 0.00001 0.00001 2.12618 A96 2.15329 0.00000 -0.00003 0.00002 -0.00002 2.15327 A97 2.04529 0.00000 0.00002 0.00000 0.00002 2.04531 A98 2.08420 0.00000 0.00001 -0.00002 -0.00001 2.08420 A99 1.94257 0.00000 0.00003 -0.00001 0.00002 1.94259 A100 1.94086 0.00000 -0.00002 -0.00001 -0.00002 1.94084 A101 1.94958 0.00000 -0.00001 0.00001 0.00000 1.94958 A102 1.85664 0.00000 0.00000 0.00000 0.00000 1.85663 A103 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A104 1.88483 0.00000 0.00000 0.00000 0.00000 1.88482 D1 0.22722 0.00000 -0.00025 0.00001 -0.00023 0.22698 D2 -2.97768 0.00000 -0.00012 -0.00004 -0.00016 -2.97784 D3 2.37614 0.00000 -0.00031 0.00004 -0.00027 2.37586 D4 -0.82876 0.00000 -0.00018 -0.00001 -0.00019 -0.82895 D5 -1.82380 0.00000 -0.00028 0.00004 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0.09545 0.00000 0.00009 -0.00003 0.00006 0.09552 D25 -3.04585 0.00000 0.00005 0.00002 0.00007 -3.04579 D26 3.11040 0.00000 -0.00013 0.00007 -0.00006 3.11034 D27 -0.04870 0.00000 -0.00010 0.00006 -0.00004 -0.04874 D28 -0.09216 0.00000 -0.00001 0.00002 0.00001 -0.09215 D29 3.03192 0.00000 0.00002 0.00001 0.00003 3.03195 D30 -0.03809 0.00000 -0.00008 0.00003 -0.00005 -0.03814 D31 3.12371 0.00000 -0.00018 -0.00003 -0.00020 3.12351 D32 3.10323 0.00000 -0.00004 -0.00001 -0.00005 3.10318 D33 -0.01815 0.00000 -0.00014 -0.00007 -0.00020 -0.01835 D34 0.29303 0.00000 0.00003 0.00004 0.00006 0.29310 D35 -2.84829 0.00000 -0.00001 0.00008 0.00007 -2.84822 D36 -0.02729 0.00000 -0.00003 -0.00002 -0.00004 -0.02734 D37 3.09865 -0.00001 -0.00015 -0.00004 -0.00020 3.09845 D38 3.09346 0.00000 0.00008 0.00004 0.00011 3.09357 D39 -0.06379 0.00000 -0.00005 0.00001 -0.00004 -0.06383 D40 0.03062 0.00000 0.00011 0.00001 0.00012 0.03074 D41 -3.09544 0.00000 0.00006 -0.00007 -0.00001 -3.09545 D42 -3.09539 0.00001 0.00024 0.00003 0.00027 -3.09512 D43 0.06173 0.00000 0.00019 -0.00005 0.00014 0.06187 D44 -1.63781 0.00000 -0.00404 -0.00016 -0.00420 -1.64201 D45 0.48675 0.00000 -0.00403 -0.00015 -0.00418 0.48258 D46 2.52141 0.00000 -0.00399 -0.00015 -0.00414 2.51727 D47 1.48780 -0.00001 -0.00417 -0.00019 -0.00435 1.48345 D48 -2.67082 -0.00001 -0.00416 -0.00017 -0.00433 -2.67515 D49 -0.63617 0.00000 -0.00412 -0.00017 -0.00429 -0.64046 D50 0.03132 0.00000 -0.00009 -0.00001 -0.00011 0.03121 D51 -3.09222 0.00000 -0.00012 0.00000 -0.00012 -3.09234 D52 -3.12572 0.00000 -0.00005 0.00007 0.00003 -3.12569 D53 0.03393 0.00000 -0.00008 0.00009 0.00001 0.03394 D54 -3.13924 0.00000 -0.00014 0.00025 0.00010 -3.13914 D55 -0.01488 0.00000 -0.00011 0.00023 0.00012 -0.01476 D56 -3.13801 0.00000 -0.00028 -0.00006 -0.00034 -3.13836 D57 -1.00317 0.00000 -0.00028 -0.00010 -0.00038 -1.00354 D58 1.00901 0.00000 -0.00032 -0.00010 -0.00042 1.00858 D59 1.01528 0.00000 -0.00026 -0.00008 -0.00034 1.01494 D60 -3.13305 0.00000 -0.00026 -0.00012 -0.00037 -3.13343 D61 -1.12088 0.00000 -0.00030 -0.00013 -0.00042 -1.12130 D62 -1.00590 0.00000 -0.00029 -0.00008 -0.00037 -1.00628 D63 1.12895 0.00000 -0.00029 -0.00012 -0.00041 1.12854 D64 3.14112 -0.00001 -0.00033 -0.00012 -0.00045 3.14066 D65 3.13601 0.00000 -0.00027 0.00008 -0.00020 3.13582 D66 -1.01453 0.00000 -0.00030 0.00008 -0.00021 -1.01474 D67 1.00358 0.00000 -0.00027 0.00008 -0.00019 1.00339 D68 1.00696 0.00000 -0.00028 0.00011 -0.00017 1.00679 D69 3.13960 0.00000 -0.00031 0.00012 -0.00019 3.13941 D70 -1.12547 0.00000 -0.00028 0.00011 -0.00017 -1.12564 D71 -1.01881 0.00000 -0.00025 0.00013 -0.00012 -1.01893 D72 1.11383 0.00000 -0.00028 0.00014 -0.00014 1.11370 D73 3.13195 0.00000 -0.00025 0.00013 -0.00012 3.13183 D74 -3.14035 0.00000 -0.00008 0.00015 0.00007 -3.14028 D75 -1.00684 0.00000 -0.00007 0.00017 0.00011 -1.00673 D76 1.00860 0.00000 -0.00008 0.00017 0.00009 1.00869 D77 1.00874 0.00000 -0.00007 0.00014 0.00007 1.00881 D78 -3.14093 0.00000 -0.00006 0.00016 0.00010 -3.14083 D79 -1.12550 0.00000 -0.00007 0.00016 0.00009 -1.12541 D80 -1.00625 0.00000 -0.00007 0.00013 0.00006 -1.00619 D81 1.12727 0.00000 -0.00006 0.00015 0.00009 1.12736 D82 -3.14048 0.00000 -0.00007 0.00015 0.00008 -3.14041 D83 3.13999 0.00000 0.00004 0.00012 0.00016 3.14015 D84 -1.04654 0.00000 0.00003 0.00011 0.00014 -1.04640 D85 1.04320 0.00000 0.00002 0.00011 0.00013 1.04333 D86 1.00911 0.00000 0.00004 0.00010 0.00014 1.00925 D87 3.10576 0.00000 0.00002 0.00009 0.00011 3.10588 D88 -1.08769 0.00000 0.00002 0.00009 0.00011 -1.08758 D89 -1.01176 0.00000 0.00003 0.00010 0.00013 -1.01163 D90 1.08489 0.00000 0.00002 0.00009 0.00011 1.08500 D91 -3.10856 0.00000 0.00001 0.00009 0.00010 -3.10846 D92 -2.89970 0.00000 -0.00009 -0.00005 -0.00014 -2.89984 D93 1.33280 0.00000 -0.00012 -0.00005 -0.00017 1.33263 D94 -0.82862 0.00000 -0.00010 -0.00003 -0.00013 -0.82875 D95 -3.01190 0.00000 -0.00033 0.00020 -0.00012 -3.01202 D96 -0.92422 0.00000 -0.00031 0.00021 -0.00009 -0.92431 D97 1.15765 0.00000 -0.00030 0.00021 -0.00009 1.15756 D98 -0.98317 0.00000 -0.00027 0.00017 -0.00010 -0.98327 D99 1.10451 0.00000 -0.00025 0.00018 -0.00007 1.10444 D100 -3.09680 0.00000 -0.00025 0.00018 -0.00006 -3.09687 D101 1.26474 0.00000 -0.00032 0.00021 -0.00012 1.26462 D102 -2.93076 0.00000 -0.00030 0.00022 -0.00009 -2.93085 D103 -0.84889 0.00000 -0.00030 0.00022 -0.00008 -0.84898 D104 -3.13359 0.00000 0.00003 -0.00018 -0.00015 -3.13374 D105 -1.02693 0.00000 0.00002 -0.00020 -0.00018 -1.02711 D106 1.06281 0.00000 0.00003 -0.00020 -0.00017 1.06264 D107 1.17959 0.00000 -0.00002 -0.00014 -0.00017 1.17942 D108 -2.99694 0.00000 -0.00003 -0.00016 -0.00019 -2.99713 D109 -0.90720 0.00000 -0.00002 -0.00017 -0.00019 -0.90739 D110 -1.04937 0.00000 0.00003 -0.00020 -0.00018 -1.04954 D111 1.05730 0.00000 0.00002 -0.00023 -0.00020 1.05709 D112 -3.13615 0.00000 0.00003 -0.00023 -0.00020 -3.13635 D113 1.07845 0.00000 -0.00001 0.00001 0.00000 1.07845 D114 -3.00772 0.00000 -0.00001 0.00000 0.00000 -3.00772 D115 -0.93396 0.00000 0.00001 0.00001 0.00002 -0.93395 D116 3.04663 0.00000 0.00001 -0.00002 -0.00001 3.04662 D117 -1.03954 0.00000 0.00001 -0.00002 -0.00001 -1.03955 D118 1.03422 0.00000 0.00003 -0.00002 0.00001 1.03423 D119 -1.02291 0.00000 -0.00003 0.00004 0.00000 -1.02291 D120 1.17410 0.00000 -0.00003 0.00004 0.00001 1.17411 D121 -3.03532 0.00000 -0.00002 0.00004 0.00002 -3.03530 D122 -1.13559 0.00000 0.00000 -0.00006 -0.00006 -1.13565 D123 0.96973 0.00000 0.00002 -0.00009 -0.00007 0.96966 D124 3.02846 0.00000 0.00001 -0.00008 -0.00007 3.02840 D125 2.92327 0.00000 -0.00002 -0.00005 -0.00008 2.92319 D126 -1.25460 0.00000 0.00000 -0.00009 -0.00009 -1.25468 D127 0.80414 0.00000 -0.00001 -0.00008 -0.00009 0.80405 D128 0.87432 0.00000 -0.00004 -0.00008 -0.00012 0.87420 D129 2.97964 0.00000 -0.00001 -0.00012 -0.00013 2.97951 D130 -1.24481 0.00000 -0.00003 -0.00010 -0.00013 -1.24494 D131 0.67038 0.00000 -0.00016 0.00013 -0.00003 0.67035 D132 -1.45285 0.00000 -0.00013 0.00017 0.00004 -1.45281 D133 2.82246 0.00000 -0.00012 0.00016 0.00004 2.82250 D134 -1.43237 0.00000 -0.00018 0.00017 0.00000 -1.43238 D135 2.72758 0.00000 -0.00014 0.00021 0.00007 2.72765 D136 0.71971 0.00000 -0.00013 0.00020 0.00007 0.71978 D137 2.81172 0.00000 -0.00018 0.00017 -0.00001 2.81171 D138 0.68848 0.00000 -0.00014 0.00021 0.00007 0.68855 D139 -1.31939 0.00000 -0.00013 0.00020 0.00007 -1.31932 D140 -0.11811 0.00000 0.00016 -0.00014 0.00002 -0.11809 D141 3.03740 0.00000 0.00014 -0.00020 -0.00005 3.03735 D142 2.01617 0.00000 0.00014 -0.00018 -0.00004 2.01613 D143 -1.11151 0.00000 0.00012 -0.00024 -0.00012 -1.11162 D144 -2.27339 0.00000 0.00013 -0.00017 -0.00004 -2.27343 D145 0.88212 0.00000 0.00011 -0.00023 -0.00011 0.88200 D146 0.01792 0.00000 0.00003 0.00005 0.00008 0.01800 D147 3.12817 0.00000 -0.00002 -0.00001 -0.00003 3.12814 D148 -3.13843 0.00000 0.00005 0.00011 0.00016 -3.13827 D149 -0.02818 0.00000 0.00000 0.00005 0.00005 -0.02814 D150 -1.06372 0.00000 0.00010 -0.00012 -0.00003 -1.06375 D151 1.00303 0.00000 0.00010 -0.00014 -0.00003 1.00300 D152 3.11018 0.00000 0.00008 -0.00013 -0.00005 3.11013 D153 2.09168 0.00000 0.00008 -0.00018 -0.00010 2.09159 D154 -2.12475 0.00000 0.00009 -0.00019 -0.00010 -2.12485 D155 -0.01760 0.00000 0.00006 -0.00018 -0.00012 -0.01772 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.013818 0.001800 NO RMS Displacement 0.002813 0.001200 NO Predicted change in Energy=-9.076860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253167 -0.406102 0.498454 2 6 0 -0.755658 -0.179337 0.664056 3 6 0 -0.167440 1.015841 0.214122 4 6 0 1.212402 1.244756 0.308523 5 6 0 2.047849 0.301132 0.899461 6 6 0 1.472875 -0.862762 1.425010 7 6 0 0.099282 -1.083320 1.322649 8 8 0 -0.473881 -2.197743 1.888894 9 1 0 0.228001 -2.722044 2.304620 10 1 0 2.097057 -1.598505 1.931561 11 6 0 3.545455 0.512927 0.957050 12 6 0 4.291353 -0.147990 -0.219829 13 6 0 5.809836 0.058235 -0.166307 14 6 0 6.556374 -0.604734 -1.331276 15 6 0 8.073313 -0.398107 -1.273424 16 1 0 8.576414 -0.884233 -2.117175 17 1 0 8.329801 0.668169 -1.302449 18 1 0 8.495218 -0.813578 -0.349821 19 1 0 6.333327 -1.681216 -1.337493 20 1 0 6.168427 -0.209534 -2.280810 21 1 0 6.032009 1.135966 -0.159924 22 1 0 6.198863 -0.336336 0.784642 23 1 0 4.065137 -1.223497 -0.228619 24 1 0 3.895546 0.253127 -1.163006 25 1 0 3.764692 1.588521 0.960836 26 1 0 3.940995 0.110747 1.899950 27 1 0 1.603639 2.182773 -0.073750 28 8 0 -0.886584 2.036229 -0.343688 29 6 0 -2.329733 2.060425 -0.152190 30 6 0 -2.806785 3.090209 -1.178474 31 1 0 -3.872172 3.307847 -1.056504 32 1 0 -2.249375 4.023056 -1.046884 33 1 0 -2.635874 2.730856 -2.198734 34 6 0 -2.630098 2.542470 1.273735 35 1 0 -3.710228 2.565439 1.455918 36 1 0 -2.169749 1.893622 2.024275 37 1 0 -2.236470 3.554277 1.415545 38 6 0 -2.848660 0.644589 -0.462958 39 6 0 -4.371448 0.457640 -0.508043 40 6 0 -4.711884 -0.909334 -1.128788 41 6 0 -3.765405 -2.017578 -0.715706 42 6 0 -2.659106 -1.787815 0.004775 43 1 0 -2.022842 -2.620382 0.283900 44 6 0 -4.136334 -3.402332 -1.183355 45 1 0 -5.112621 -3.710953 -0.782990 46 1 0 -4.223864 -3.442009 -2.278787 47 1 0 -3.393831 -4.145677 -0.876351 48 1 0 -4.699983 -0.830587 -2.228109 49 1 0 -5.744163 -1.190944 -0.873459 50 1 0 -4.778632 0.514881 0.510524 51 1 0 -4.856668 1.250952 -1.087533 52 1 0 -2.458302 0.415465 -1.465832 53 1 0 -2.718747 -0.266965 1.489902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4378292 0.1114396 0.1000673 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.4253104826 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000693 -0.000023 -0.000164 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -968.759262160 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000561 0.000001024 -0.000000988 2 6 -0.000008473 -0.000001836 -0.000003929 3 6 0.000007816 -0.000000051 0.000005122 4 6 0.000011316 0.000001516 -0.000003576 5 6 -0.000004657 0.000001039 0.000001113 6 6 0.000002867 0.000003026 0.000012767 7 6 0.000003128 0.000003493 -0.000008015 8 8 -0.000000047 -0.000000877 0.000001961 9 1 0.000000902 0.000008930 0.000001760 10 1 0.000002038 0.000002251 0.000000655 11 6 0.000003540 -0.000000918 0.000001123 12 6 0.000001141 0.000002682 0.000000689 13 6 0.000001987 -0.000001950 -0.000000217 14 6 0.000000369 0.000001144 -0.000000088 15 6 -0.000000508 -0.000000499 0.000000666 16 1 0.000000589 0.000000031 -0.000000076 17 1 0.000002084 -0.000000718 -0.000001011 18 1 0.000002538 -0.000000048 0.000000488 19 1 -0.000000350 0.000001149 -0.000000462 20 1 -0.000000673 -0.000000970 0.000000202 21 1 0.000003042 -0.000001144 0.000000328 22 1 0.000003481 0.000002201 0.000000215 23 1 -0.000000016 0.000001028 0.000000919 24 1 -0.000000948 -0.000001384 -0.000001680 25 1 0.000004000 -0.000001231 0.000000960 26 1 0.000003817 0.000001066 -0.000000286 27 1 0.000001711 -0.000002965 -0.000000688 28 8 -0.000002810 -0.000005083 -0.000001607 29 6 0.000003247 -0.000002413 0.000001381 30 6 0.000001172 -0.000004855 -0.000004374 31 1 -0.000000276 -0.000006008 -0.000004128 32 1 -0.000000643 -0.000005453 -0.000002461 33 1 -0.000001851 -0.000005116 -0.000001598 34 6 0.000001000 0.000000421 -0.000001808 35 1 0.000002444 -0.000003137 -0.000001005 36 1 0.000004271 -0.000000918 -0.000000046 37 1 0.000004170 -0.000004684 -0.000001493 38 6 0.000000383 0.000000056 0.000003162 39 6 -0.000002838 -0.000002378 -0.000004772 40 6 -0.000001476 0.000002151 0.000001051 41 6 -0.000007384 0.000002068 0.000000953 42 6 -0.000000769 0.000004371 0.000000554 43 1 -0.000002404 0.000003605 0.000001912 44 6 -0.000005557 0.000003000 0.000002249 45 1 -0.000005786 0.000004734 0.000001769 46 1 -0.000007444 0.000002655 -0.000000459 47 1 -0.000005124 0.000004110 0.000001709 48 1 -0.000004513 -0.000001096 0.000000160 49 1 -0.000003530 -0.000000392 0.000000324 50 1 -0.000001166 0.000000179 0.000000811 51 1 -0.000001159 -0.000001273 -0.000000278 52 1 -0.000002178 -0.000001643 -0.000000911 53 1 0.000000089 0.000001112 0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012767 RMS 0.000003137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008944 RMS 0.000001296 Search for a local minimum. Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.46D-06 DEPred=-9.08D-08 R= 1.61D+01 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 7.1352D-01 3.1751D-02 Trust test= 1.61D+01 RLast= 1.06D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00215 0.00237 0.00246 0.00270 Eigenvalues --- 0.00281 0.00297 0.00321 0.00624 0.00652 Eigenvalues --- 0.00980 0.01082 0.01178 0.01360 0.01586 Eigenvalues --- 0.01800 0.01940 0.02140 0.02575 0.02685 Eigenvalues --- 0.02765 0.02769 0.02801 0.02867 0.02931 Eigenvalues --- 0.02985 0.03370 0.03395 0.03404 0.03689 Eigenvalues --- 0.03875 0.04039 0.04074 0.04714 0.04742 Eigenvalues --- 0.04752 0.04810 0.05121 0.05190 0.05382 Eigenvalues --- 0.05416 0.05417 0.05431 0.05446 0.05454 Eigenvalues --- 0.05572 0.05634 0.05640 0.05972 0.06830 Eigenvalues --- 0.07025 0.07158 0.07862 0.08373 0.08423 Eigenvalues --- 0.08438 0.08503 0.08646 0.09358 0.09619 Eigenvalues --- 0.11879 0.12227 0.12279 0.12294 0.12817 Eigenvalues --- 0.13561 0.15387 0.15857 0.15988 0.15993 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16013 0.16021 0.16049 0.16069 Eigenvalues --- 0.16124 0.16273 0.16401 0.16815 0.18710 Eigenvalues --- 0.19347 0.20881 0.21417 0.21851 0.21911 Eigenvalues --- 0.22047 0.22924 0.23338 0.23658 0.23803 Eigenvalues --- 0.24699 0.25010 0.25855 0.27146 0.27574 Eigenvalues --- 0.28075 0.28170 0.28504 0.28665 0.28797 Eigenvalues --- 0.28825 0.29006 0.29456 0.29948 0.30895 Eigenvalues --- 0.31119 0.31381 0.31801 0.31939 0.31950 Eigenvalues --- 0.31963 0.31972 0.31988 0.32014 0.32027 Eigenvalues --- 0.32033 0.32043 0.32058 0.32079 0.32106 Eigenvalues --- 0.32126 0.32130 0.32150 0.32161 0.32181 Eigenvalues --- 0.32198 0.32217 0.32233 0.32246 0.32271 Eigenvalues --- 0.32455 0.32772 0.33137 0.33312 0.33399 Eigenvalues --- 0.33823 0.36241 0.38931 0.46107 0.48994 Eigenvalues --- 0.51871 0.52576 0.53240 0.53798 0.54641 Eigenvalues --- 0.55610 0.56785 0.62696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.27529218D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94868 0.08845 -0.09467 0.04030 0.01723 Iteration 1 RMS(Cart)= 0.00031694 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87920 0.00000 0.00000 0.00000 0.00000 2.87920 R2 2.91709 0.00000 0.00000 0.00000 -0.00001 2.91708 R3 2.87688 0.00000 0.00000 0.00000 0.00000 2.87687 R4 2.08650 0.00000 0.00000 0.00000 0.00000 2.08649 R5 2.65699 0.00001 0.00000 0.00002 0.00002 2.65701 R6 2.66032 0.00000 0.00000 -0.00001 -0.00001 2.66031 R7 2.64918 0.00000 0.00000 0.00000 0.00000 2.64917 R8 2.58382 0.00000 0.00000 0.00000 0.00000 2.58382 R9 2.63046 0.00001 0.00001 0.00001 0.00002 2.63048 R10 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R11 2.64659 0.00000 0.00000 -0.00001 -0.00001 2.64658 R12 2.86030 0.00000 0.00000 0.00000 0.00000 2.86030 R13 2.63607 0.00001 0.00000 0.00001 0.00002 2.63609 R14 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R15 2.59869 0.00000 -0.00001 0.00000 0.00000 2.59869 R16 1.83251 0.00000 0.00000 0.00000 0.00000 1.83251 R17 2.91424 0.00000 0.00000 0.00000 0.00000 2.91423 R18 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 R19 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 R20 2.89762 0.00000 0.00000 0.00000 0.00000 2.89763 R21 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 R22 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R23 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R24 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 R25 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 R26 2.89514 0.00000 0.00000 0.00000 0.00000 2.89514 R27 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 R28 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 R29 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R30 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R31 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R32 2.75144 0.00000 -0.00003 0.00002 -0.00001 2.75143 R33 2.89152 0.00000 0.00000 0.00000 0.00000 2.89152 R34 2.90050 0.00000 0.00001 0.00000 0.00000 2.90050 R35 2.90947 0.00000 0.00000 -0.00001 -0.00001 2.90946 R36 2.06775 0.00000 0.00000 0.00000 0.00000 2.06776 R37 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R39 2.07044 0.00000 0.00000 0.00000 0.00000 2.07043 R40 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 R41 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R42 2.90051 0.00000 0.00000 0.00000 0.00001 2.90052 R43 2.07924 0.00000 0.00000 0.00000 0.00000 2.07924 R44 2.90910 0.00000 0.00000 -0.00001 -0.00001 2.90909 R45 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 R46 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 R47 2.86258 0.00000 0.00000 0.00000 0.00001 2.86259 R48 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 R49 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R50 2.53236 0.00000 0.00000 0.00000 0.00000 2.53236 R51 2.84956 0.00000 0.00000 0.00000 0.00000 2.84956 R52 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R53 2.07756 0.00000 0.00000 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0.48258 0.00000 0.00027 0.00006 0.00033 0.48290 D46 2.51727 0.00000 0.00028 0.00006 0.00034 2.51760 D47 1.48345 0.00000 0.00023 0.00004 0.00027 1.48372 D48 -2.67515 0.00000 0.00023 0.00005 0.00028 -2.67487 D49 -0.64046 0.00000 0.00024 0.00005 0.00029 -0.64017 D50 0.03121 0.00000 -0.00001 0.00001 0.00000 0.03121 D51 -3.09234 0.00000 0.00000 -0.00002 -0.00002 -3.09236 D52 -3.12569 0.00000 0.00000 0.00005 0.00005 -3.12564 D53 0.03394 0.00000 0.00000 0.00003 0.00004 0.03398 D54 -3.13914 0.00000 -0.00006 0.00020 0.00014 -3.13900 D55 -0.01476 0.00000 -0.00007 0.00022 0.00015 -0.01461 D56 -3.13836 0.00000 0.00009 0.00000 0.00009 -3.13827 D57 -1.00354 0.00000 0.00009 -0.00001 0.00008 -1.00346 D58 1.00858 0.00000 0.00009 -0.00002 0.00007 1.00865 D59 1.01494 0.00000 0.00008 -0.00001 0.00007 1.01501 D60 -3.13343 0.00000 0.00008 -0.00002 0.00006 -3.13337 D61 -1.12130 0.00000 0.00008 -0.00003 0.00005 -1.12125 D62 -1.00628 0.00000 0.00006 -0.00001 0.00006 -1.00622 D63 1.12854 0.00000 0.00007 -0.00002 0.00005 1.12859 D64 3.14066 0.00000 0.00006 -0.00003 0.00004 3.14070 D65 3.13582 0.00000 0.00016 0.00005 0.00021 3.13603 D66 -1.01474 0.00000 0.00016 0.00005 0.00021 -1.01454 D67 1.00339 0.00000 0.00016 0.00004 0.00020 1.00360 D68 1.00679 0.00000 0.00015 0.00006 0.00021 1.00700 D69 3.13941 0.00000 0.00015 0.00005 0.00021 3.13962 D70 -1.12564 0.00000 0.00016 0.00005 0.00021 -1.12543 D71 -1.01893 0.00000 0.00015 0.00007 0.00022 -1.01870 D72 1.11370 0.00000 0.00015 0.00007 0.00022 1.11392 D73 3.13183 0.00000 0.00016 0.00006 0.00022 3.13205 D74 -3.14028 0.00000 0.00009 0.00010 0.00019 -3.14009 D75 -1.00673 0.00000 0.00009 0.00011 0.00021 -1.00652 D76 1.00869 0.00000 0.00010 0.00011 0.00021 1.00889 D77 1.00881 0.00000 0.00008 0.00010 0.00018 1.00899 D78 -3.14083 0.00000 0.00009 0.00011 0.00020 -3.14063 D79 -1.12541 0.00000 0.00009 0.00011 0.00020 -1.12521 D80 -1.00619 0.00000 0.00008 0.00010 0.00018 -1.00601 D81 1.12736 0.00000 0.00009 0.00011 0.00020 1.12756 D82 -3.14041 0.00000 0.00009 0.00011 0.00020 -3.14021 D83 3.14015 0.00000 0.00006 0.00011 0.00017 3.14032 D84 -1.04640 0.00000 0.00006 0.00011 0.00017 -1.04624 D85 1.04333 0.00000 0.00006 0.00011 0.00017 1.04350 D86 1.00925 0.00000 0.00005 0.00010 0.00016 1.00940 D87 3.10588 0.00000 0.00005 0.00010 0.00015 3.10603 D88 -1.08758 0.00000 0.00006 0.00010 0.00015 -1.08743 D89 -1.01163 0.00000 0.00005 0.00010 0.00016 -1.01147 D90 1.08500 0.00000 0.00005 0.00010 0.00015 1.08515 D91 -3.10846 0.00000 0.00005 0.00010 0.00015 -3.10830 D92 -2.89984 0.00000 0.00004 0.00001 0.00005 -2.89979 D93 1.33263 0.00000 0.00003 0.00000 0.00004 1.33267 D94 -0.82875 0.00000 0.00004 0.00000 0.00003 -0.82872 D95 -3.01202 0.00000 -0.00008 -0.00012 -0.00020 -3.01222 D96 -0.92431 0.00000 -0.00007 -0.00012 -0.00019 -0.92450 D97 1.15756 0.00000 -0.00007 -0.00012 -0.00019 1.15737 D98 -0.98327 0.00000 -0.00007 -0.00010 -0.00017 -0.98344 D99 1.10444 0.00000 -0.00006 -0.00010 -0.00016 1.10428 D100 -3.09687 0.00000 -0.00006 -0.00010 -0.00016 -3.09703 D101 1.26462 0.00000 -0.00009 -0.00011 -0.00020 1.26442 D102 -2.93085 0.00000 -0.00008 -0.00011 -0.00019 -2.93104 D103 -0.84898 0.00000 -0.00008 -0.00011 -0.00019 -0.84917 D104 -3.13374 0.00000 -0.00003 0.00010 0.00008 -3.13366 D105 -1.02711 0.00000 -0.00003 0.00011 0.00008 -1.02702 D106 1.06264 0.00000 -0.00003 0.00011 0.00008 1.06272 D107 1.17942 0.00000 -0.00004 0.00009 0.00005 1.17947 D108 -2.99713 0.00000 -0.00004 0.00009 0.00005 -2.99708 D109 -0.90739 0.00000 -0.00004 0.00009 0.00005 -0.90733 D110 -1.04954 0.00000 -0.00002 0.00010 0.00009 -1.04945 D111 1.05709 0.00000 -0.00001 0.00011 0.00010 1.05719 D112 -3.13635 0.00000 -0.00001 0.00011 0.00009 -3.13626 D113 1.07845 0.00000 -0.00001 -0.00001 -0.00003 1.07842 D114 -3.00772 0.00000 -0.00002 0.00000 -0.00002 -3.00774 D115 -0.93395 0.00000 -0.00002 -0.00002 -0.00003 -0.93398 D116 3.04662 0.00000 0.00000 -0.00001 -0.00001 3.04661 D117 -1.03955 0.00000 0.00000 0.00000 -0.00001 -1.03956 D118 1.03423 0.00000 0.00000 -0.00002 -0.00002 1.03421 D119 -1.02291 0.00000 -0.00002 -0.00002 -0.00004 -1.02295 D120 1.17411 0.00000 -0.00003 -0.00001 -0.00004 1.17407 D121 -3.03530 0.00000 -0.00003 -0.00002 -0.00005 -3.03535 D122 -1.13565 0.00000 0.00000 -0.00004 -0.00004 -1.13569 D123 0.96966 0.00000 0.00000 -0.00005 -0.00005 0.96961 D124 3.02840 0.00000 0.00000 -0.00004 -0.00005 3.02835 D125 2.92319 0.00000 0.00000 -0.00005 -0.00005 2.92314 D126 -1.25468 0.00000 0.00000 -0.00006 -0.00006 -1.25475 D127 0.80405 0.00000 0.00000 -0.00006 -0.00006 0.80399 D128 0.87420 0.00000 -0.00001 -0.00004 -0.00005 0.87416 D129 2.97951 0.00000 -0.00001 -0.00005 -0.00006 2.97946 D130 -1.24494 0.00000 -0.00001 -0.00005 -0.00005 -1.24499 D131 0.67035 0.00000 0.00000 0.00009 0.00009 0.67044 D132 -1.45281 0.00000 0.00001 0.00010 0.00010 -1.45271 D133 2.82250 0.00000 0.00001 0.00009 0.00010 2.82260 D134 -1.43238 0.00000 0.00000 0.00010 0.00010 -1.43227 D135 2.72765 0.00000 0.00001 0.00011 0.00012 2.72776 D136 0.71978 0.00000 0.00001 0.00011 0.00011 0.71989 D137 2.81171 0.00000 0.00000 0.00009 0.00009 2.81180 D138 0.68855 0.00000 0.00001 0.00009 0.00010 0.68865 D139 -1.31932 0.00000 0.00001 0.00009 0.00010 -1.31922 D140 -0.11809 0.00000 -0.00001 -0.00009 -0.00009 -0.11818 D141 3.03735 0.00000 0.00002 -0.00011 -0.00009 3.03726 D142 2.01613 0.00000 -0.00002 -0.00009 -0.00011 2.01602 D143 -1.11162 0.00000 0.00001 -0.00012 -0.00011 -1.11173 D144 -2.27343 0.00000 -0.00001 -0.00009 -0.00010 -2.27354 D145 0.88200 0.00000 0.00002 -0.00012 -0.00010 0.88190 D146 0.01800 0.00000 0.00002 0.00001 0.00004 0.01804 D147 3.12814 0.00000 0.00003 -0.00001 0.00002 3.12816 D148 -3.13827 0.00000 -0.00001 0.00004 0.00003 -3.13824 D149 -0.02814 0.00000 0.00000 0.00002 0.00002 -0.02811 D150 -1.06375 0.00000 -0.00001 -0.00011 -0.00011 -1.06386 D151 1.00300 0.00000 -0.00001 -0.00011 -0.00012 1.00288 D152 3.11013 0.00000 0.00000 -0.00011 -0.00011 3.11003 D153 2.09159 0.00000 0.00002 -0.00013 -0.00011 2.09148 D154 -2.12485 0.00000 0.00002 -0.00014 -0.00011 -2.12496 D155 -0.01772 0.00000 0.00003 -0.00013 -0.00010 -0.01782 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001883 0.001800 NO RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-3.928412D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253164 -0.406094 0.498447 2 6 0 -0.755653 -0.179386 0.664135 3 6 0 -0.167375 1.015805 0.214285 4 6 0 1.212467 1.244679 0.308775 5 6 0 2.047855 0.300983 0.899701 6 6 0 1.472819 -0.862911 1.425170 7 6 0 0.099216 -1.083423 1.322728 8 8 0 -0.474003 -2.197863 1.888882 9 1 0 0.227828 -2.722137 2.304729 10 1 0 2.096955 -1.598721 1.931679 11 6 0 3.545477 0.512665 0.957313 12 6 0 4.291270 -0.147906 -0.219825 13 6 0 5.809784 0.058079 -0.166256 14 6 0 6.556167 -0.604311 -1.331653 15 6 0 8.073165 -0.398158 -1.273624 16 1 0 8.576131 -0.883707 -2.117787 17 1 0 8.329944 0.668072 -1.301749 18 1 0 8.494959 -0.814525 -0.350375 19 1 0 6.332806 -1.680723 -1.338624 20 1 0 6.168363 -0.208339 -2.280922 21 1 0 6.032118 1.135774 -0.159255 22 1 0 6.198791 -0.337100 0.784448 23 1 0 4.064912 -1.223381 -0.229015 24 1 0 3.895492 0.253609 -1.162843 25 1 0 3.764806 1.588240 0.961465 26 1 0 3.941009 0.110119 1.900058 27 1 0 1.603764 2.182689 -0.073454 28 8 0 -0.886465 2.036224 -0.343539 29 6 0 -2.329625 2.060452 -0.152161 30 6 0 -2.806598 3.090228 -1.178490 31 1 0 -3.872037 3.307732 -1.056726 32 1 0 -2.249320 4.023130 -1.046744 33 1 0 -2.635441 2.730940 -2.198732 34 6 0 -2.630120 2.542502 1.273738 35 1 0 -3.710264 2.565416 1.455840 36 1 0 -2.169788 1.893697 2.024325 37 1 0 -2.236556 3.554333 1.415550 38 6 0 -2.848565 0.644637 -0.462974 39 6 0 -4.371359 0.457733 -0.508156 40 6 0 -4.711771 -0.909192 -1.129008 41 6 0 -3.765392 -2.017492 -0.715831 42 6 0 -2.659132 -1.787781 0.004727 43 1 0 -2.022930 -2.620382 0.283897 44 6 0 -4.136374 -3.402229 -1.183484 45 1 0 -5.112661 -3.710815 -0.783091 46 1 0 -4.223940 -3.441898 -2.278913 47 1 0 -3.393891 -4.145603 -0.876505 48 1 0 -4.699696 -0.830395 -2.228324 49 1 0 -5.744100 -1.190767 -0.873849 50 1 0 -4.778591 0.514911 0.510396 51 1 0 -4.856528 1.251100 -1.087615 52 1 0 -2.458159 0.415520 -1.465831 53 1 0 -2.718787 -0.266961 1.489875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4378111 0.1114415 0.1000704 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.4280975061 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -968.759262098 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000107 0.000001614 0.000001194 2 6 -0.000003298 -0.000000781 -0.000004939 3 6 0.000003985 -0.000000445 0.000002672 4 6 0.000005789 -0.000000735 -0.000001764 5 6 0.000000497 0.000000941 0.000000534 6 6 0.000001177 0.000001548 0.000005617 7 6 0.000002664 0.000003819 -0.000001330 8 8 -0.000000232 0.000000907 0.000001950 9 1 0.000000751 0.000007849 0.000002101 10 1 0.000002148 0.000003079 0.000001110 11 6 0.000002721 0.000000548 -0.000000095 12 6 0.000001240 0.000000632 0.000001677 13 6 0.000002032 -0.000001137 -0.000001211 14 6 0.000000697 0.000000992 0.000000822 15 6 0.000000118 -0.000000469 -0.000000464 16 1 0.000000179 -0.000000157 -0.000000189 17 1 0.000002299 -0.000001162 -0.000000398 18 1 0.000002243 0.000000984 0.000000511 19 1 -0.000000852 0.000001205 0.000000192 20 1 -0.000000653 -0.000001324 -0.000000566 21 1 0.000003163 -0.000001258 0.000000079 22 1 0.000003210 0.000001975 0.000000682 23 1 -0.000000059 0.000001290 0.000000542 24 1 0.000000104 -0.000000987 -0.000001096 25 1 0.000004148 -0.000001264 0.000000268 26 1 0.000004090 0.000001479 0.000000782 27 1 0.000002048 -0.000002185 -0.000001063 28 8 0.000000935 -0.000002990 -0.000000182 29 6 0.000000004 -0.000002233 -0.000003151 30 6 0.000001345 -0.000004477 -0.000001328 31 1 -0.000000058 -0.000004758 -0.000001575 32 1 0.000001596 -0.000005818 -0.000002267 33 1 -0.000002547 -0.000004713 -0.000001991 34 6 0.000002787 -0.000001698 0.000000036 35 1 0.000002855 -0.000002574 -0.000000820 36 1 0.000003089 -0.000001669 -0.000000181 37 1 0.000003905 -0.000003093 -0.000001173 38 6 -0.000000385 -0.000002106 0.000000376 39 6 -0.000003052 -0.000002249 -0.000001850 40 6 -0.000002929 0.000001334 0.000001004 41 6 -0.000004399 0.000002167 0.000000988 42 6 -0.000002134 0.000002552 -0.000000821 43 1 -0.000002248 0.000003985 0.000001505 44 6 -0.000005726 0.000003252 0.000001869 45 1 -0.000005977 0.000004372 0.000001524 46 1 -0.000007141 0.000002514 0.000000029 47 1 -0.000005383 0.000004276 0.000001821 48 1 -0.000004866 -0.000000759 -0.000000316 49 1 -0.000004237 0.000000096 -0.000000237 50 1 -0.000001000 -0.000000118 -0.000000081 51 1 -0.000002641 -0.000002250 -0.000000989 52 1 -0.000002458 -0.000002036 -0.000000612 53 1 0.000000564 0.000002033 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007849 RMS 0.000002452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004247 RMS 0.000000583 Search for a local minimum. Step number 16 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 6.29D-08 DEPred=-3.93D-09 R=-1.60D+01 Trust test=-1.60D+01 RLast= 1.51D-03 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00221 0.00236 0.00261 0.00280 Eigenvalues --- 0.00285 0.00299 0.00303 0.00581 0.00627 Eigenvalues --- 0.00934 0.01099 0.01171 0.01283 0.01585 Eigenvalues --- 0.01781 0.01925 0.02080 0.02549 0.02689 Eigenvalues --- 0.02757 0.02774 0.02811 0.02851 0.02966 Eigenvalues --- 0.03013 0.03370 0.03396 0.03414 0.03722 Eigenvalues --- 0.03876 0.04053 0.04149 0.04703 0.04741 Eigenvalues --- 0.04752 0.04869 0.05155 0.05204 0.05382 Eigenvalues --- 0.05414 0.05415 0.05444 0.05449 0.05454 Eigenvalues --- 0.05574 0.05630 0.05640 0.05979 0.06845 Eigenvalues --- 0.07028 0.07153 0.07871 0.08374 0.08423 Eigenvalues --- 0.08438 0.08514 0.08696 0.09351 0.09620 Eigenvalues --- 0.11883 0.12158 0.12280 0.12302 0.12810 Eigenvalues --- 0.13752 0.15440 0.15880 0.15948 0.15989 Eigenvalues --- 0.15993 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16012 0.16020 0.16050 0.16120 Eigenvalues --- 0.16138 0.16348 0.16499 0.16830 0.18832 Eigenvalues --- 0.19384 0.20684 0.21414 0.21875 0.21908 Eigenvalues --- 0.22049 0.23047 0.23306 0.23633 0.23841 Eigenvalues --- 0.24773 0.25009 0.25768 0.27214 0.27593 Eigenvalues --- 0.28089 0.28270 0.28494 0.28674 0.28798 Eigenvalues --- 0.28812 0.29010 0.29694 0.29926 0.30897 Eigenvalues --- 0.31124 0.31379 0.31801 0.31940 0.31949 Eigenvalues --- 0.31960 0.31972 0.31989 0.32014 0.32028 Eigenvalues --- 0.32034 0.32040 0.32058 0.32081 0.32107 Eigenvalues --- 0.32124 0.32128 0.32150 0.32160 0.32182 Eigenvalues --- 0.32203 0.32217 0.32245 0.32254 0.32365 Eigenvalues --- 0.32459 0.32861 0.33170 0.33310 0.33385 Eigenvalues --- 0.33789 0.36706 0.39043 0.45978 0.48827 Eigenvalues --- 0.51926 0.52540 0.53203 0.53849 0.54351 Eigenvalues --- 0.55629 0.56864 0.60602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.21814657D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.35761 -0.13878 -0.26842 0.09618 -0.04659 Iteration 1 RMS(Cart)= 0.00019980 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87920 0.00000 0.00000 0.00000 0.00000 2.87920 R2 2.91708 0.00000 0.00000 0.00000 0.00000 2.91708 R3 2.87687 0.00000 0.00000 0.00000 0.00000 2.87687 R4 2.08649 0.00000 0.00000 0.00000 0.00000 2.08650 R5 2.65701 0.00000 0.00001 0.00001 0.00001 2.65702 R6 2.66031 0.00000 0.00000 0.00000 0.00000 2.66031 R7 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R8 2.58382 0.00000 0.00000 0.00000 0.00000 2.58382 R9 2.63048 0.00000 0.00001 0.00000 0.00001 2.63048 R10 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R11 2.64658 0.00000 0.00000 0.00000 0.00000 2.64658 R12 2.86030 0.00000 0.00000 0.00000 0.00000 2.86030 R13 2.63609 0.00000 0.00001 0.00000 0.00001 2.63610 R14 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R15 2.59869 0.00000 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-0.00014 -2.12510 D155 -0.01782 0.00000 -0.00008 -0.00005 -0.00013 -0.01795 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.537585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5236 -DE/DX = 0.0 ! ! R2 R(1,38) 1.5437 -DE/DX = 0.0 ! ! R3 R(1,42) 1.5224 -DE/DX = 0.0 ! ! R4 R(1,53) 1.1041 -DE/DX = 0.0 ! ! R5 R(2,3) 1.406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R8 R(3,28) 1.3673 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,27) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R12 R(5,11) 1.5136 -DE/DX = 0.0 ! ! R13 R(6,7) 1.395 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3752 -DE/DX = 0.0 ! ! R16 R(8,9) 0.9697 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5421 -DE/DX = 0.0 ! ! R18 R(11,25) 1.0977 -DE/DX = 0.0 ! ! R19 R(11,26) 1.0988 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5334 -DE/DX = 0.0 ! ! R21 R(12,23) 1.0991 -DE/DX = 0.0 ! ! R22 R(12,24) 1.0987 -DE/DX = 0.0 ! ! R23 R(13,14) 1.5343 -DE/DX = 0.0 ! ! R24 R(13,21) 1.1004 -DE/DX = 0.0 ! ! R25 R(13,22) 1.1006 -DE/DX = 0.0 ! ! R26 R(14,15) 1.532 -DE/DX = 0.0 ! ! R27 R(14,19) 1.0994 -DE/DX = 0.0 ! ! R28 R(14,20) 1.0992 -DE/DX = 0.0 ! ! R29 R(15,16) 1.0961 -DE/DX = 0.0 ! ! R30 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R31 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R32 R(28,29) 1.456 -DE/DX = 0.0 ! ! R33 R(29,30) 1.5301 -DE/DX = 0.0 ! ! R34 R(29,34) 1.5349 -DE/DX = 0.0 ! ! R35 R(29,38) 1.5396 -DE/DX = 0.0 ! ! R36 R(30,31) 1.0942 -DE/DX = 0.0 ! ! R37 R(30,32) 1.0946 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0951 -DE/DX = 0.0 ! ! R39 R(34,35) 1.0956 -DE/DX = 0.0 ! ! R40 R(34,36) 1.0937 -DE/DX = 0.0 ! ! R41 R(34,37) 1.0949 -DE/DX = 0.0 ! ! R42 R(38,39) 1.5349 -DE/DX = 0.0 ! ! R43 R(38,52) 1.1003 -DE/DX = 0.0 ! ! R44 R(39,40) 1.5394 -DE/DX = 0.0 ! ! R45 R(39,50) 1.0984 -DE/DX = 0.0 ! ! R46 R(39,51) 1.0957 -DE/DX = 0.0 ! ! R47 R(40,41) 1.5148 -DE/DX = 0.0 ! ! R48 R(40,48) 1.1022 -DE/DX = 0.0 ! ! R49 R(40,49) 1.1 -DE/DX = 0.0 ! ! R50 R(41,42) 1.3401 -DE/DX = 0.0 ! ! R51 R(41,44) 1.5079 -DE/DX = 0.0 ! ! R52 R(42,43) 1.0844 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0994 -DE/DX = 0.0 ! ! R54 R(44,46) 1.0996 -DE/DX = 0.0 ! ! R55 R(44,47) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,38) 110.2153 -DE/DX = 0.0 ! ! A2 A(2,1,42) 115.6208 -DE/DX = 0.0 ! ! A3 A(2,1,53) 107.343 -DE/DX = 0.0 ! ! A4 A(38,1,42) 108.236 -DE/DX = 0.0 ! ! A5 A(38,1,53) 108.1086 -DE/DX = 0.0 ! ! A6 A(42,1,53) 107.0446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1934 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.5158 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.1987 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9402 -DE/DX = 0.0 ! ! A11 A(2,3,28) 123.0163 -DE/DX = 0.0 ! ! A12 A(4,3,28) 115.0435 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.573 -DE/DX = 0.0 ! ! A14 A(3,4,27) 118.1643 -DE/DX = 0.0 ! ! A15 A(5,4,27) 121.2526 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4424 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.0074 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.5439 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.5389 -DE/DX = 0.0 ! ! A20 A(5,6,10) 120.0246 -DE/DX = 0.0 ! ! A21 A(7,6,10) 119.4308 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.0591 -DE/DX = 0.0 ! ! A23 A(2,7,8) 117.3807 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.5525 -DE/DX = 0.0 ! ! A25 A(7,8,9) 108.2405 -DE/DX = 0.0 ! ! A26 A(5,11,12) 112.926 -DE/DX = 0.0 ! ! A27 A(5,11,25) 109.5646 -DE/DX = 0.0 ! ! A28 A(5,11,26) 109.7308 -DE/DX = 0.0 ! ! A29 A(12,11,25) 109.0241 -DE/DX = 0.0 ! ! A30 A(12,11,26) 108.8996 -DE/DX = 0.0 ! ! A31 A(25,11,26) 106.4874 -DE/DX = 0.0 ! ! A32 A(11,12,13) 113.2483 -DE/DX = 0.0 ! ! A33 A(11,12,23) 109.0219 -DE/DX = 0.0 ! ! A34 A(11,12,24) 108.9298 -DE/DX = 0.0 ! ! A35 A(13,12,23) 109.6153 -DE/DX = 0.0 ! ! A36 A(13,12,24) 109.7325 -DE/DX = 0.0 ! ! A37 A(23,12,24) 106.0355 -DE/DX = 0.0 ! ! A38 A(12,13,14) 113.4052 -DE/DX = 0.0 ! ! A39 A(12,13,21) 109.3826 -DE/DX = 0.0 ! ! A40 A(12,13,22) 109.3884 -DE/DX = 0.0 ! ! A41 A(14,13,21) 109.2298 -DE/DX = 0.0 ! ! A42 A(14,13,22) 109.2181 -DE/DX = 0.0 ! ! A43 A(21,13,22) 105.9463 -DE/DX = 0.0 ! ! A44 A(13,14,15) 113.2555 -DE/DX = 0.0 ! ! A45 A(13,14,19) 109.1895 -DE/DX = 0.0 ! ! A46 A(13,14,20) 109.1964 -DE/DX = 0.0 ! ! A47 A(15,14,19) 109.4613 -DE/DX = 0.0 ! ! A48 A(15,14,20) 109.4857 -DE/DX = 0.0 ! ! A49 A(19,14,20) 105.9949 -DE/DX = 0.0 ! ! A50 A(14,15,16) 111.4444 -DE/DX = 0.0 ! ! A51 A(14,15,17) 111.1964 -DE/DX = 0.0 ! ! A52 A(14,15,18) 111.1917 -DE/DX = 0.0 ! ! A53 A(16,15,17) 107.6613 -DE/DX = 0.0 ! ! A54 A(16,15,18) 107.6729 -DE/DX = 0.0 ! ! A55 A(17,15,18) 107.4834 -DE/DX = 0.0 ! ! A56 A(3,28,29) 118.6904 -DE/DX = 0.0 ! ! A57 A(28,29,30) 103.4153 -DE/DX = 0.0 ! ! A58 A(28,29,34) 108.7468 -DE/DX = 0.0 ! ! A59 A(28,29,38) 106.9926 -DE/DX = 0.0 ! ! A60 A(30,29,34) 110.5319 -DE/DX = 0.0 ! ! A61 A(30,29,38) 112.235 -DE/DX = 0.0 ! ! A62 A(34,29,38) 114.2277 -DE/DX = 0.0 ! ! A63 A(29,30,31) 111.2637 -DE/DX = 0.0 ! ! A64 A(29,30,32) 109.5202 -DE/DX = 0.0 ! ! A65 A(29,30,33) 110.8161 -DE/DX = 0.0 ! ! A66 A(31,30,32) 108.2349 -DE/DX = 0.0 ! ! A67 A(31,30,33) 108.7276 -DE/DX = 0.0 ! ! A68 A(32,30,33) 108.1899 -DE/DX = 0.0 ! ! A69 A(29,34,35) 110.7313 -DE/DX = 0.0 ! ! A70 A(29,34,36) 111.6438 -DE/DX = 0.0 ! ! A71 A(29,34,37) 109.8883 -DE/DX = 0.0 ! ! A72 A(35,34,36) 108.257 -DE/DX = 0.0 ! ! A73 A(35,34,37) 108.2714 -DE/DX = 0.0 ! ! A74 A(36,34,37) 107.9404 -DE/DX = 0.0 ! ! A75 A(1,38,29) 111.7281 -DE/DX = 0.0 ! ! A76 A(1,38,39) 108.5491 -DE/DX = 0.0 ! ! A77 A(1,38,52) 106.8024 -DE/DX = 0.0 ! ! A78 A(29,38,39) 116.8928 -DE/DX = 0.0 ! ! A79 A(29,38,52) 104.8266 -DE/DX = 0.0 ! ! A80 A(39,38,52) 107.448 -DE/DX = 0.0 ! ! A81 A(38,39,40) 109.8394 -DE/DX = 0.0 ! ! A82 A(38,39,50) 109.5229 -DE/DX = 0.0 ! ! A83 A(38,39,51) 111.512 -DE/DX = 0.0 ! ! A84 A(40,39,50) 109.768 -DE/DX = 0.0 ! ! A85 A(40,39,51) 109.374 -DE/DX = 0.0 ! ! A86 A(50,39,51) 106.7702 -DE/DX = 0.0 ! ! A87 A(39,40,41) 113.6722 -DE/DX = 0.0 ! ! A88 A(39,40,48) 109.6543 -DE/DX = 0.0 ! ! A89 A(39,40,49) 109.9534 -DE/DX = 0.0 ! ! A90 A(41,40,48) 108.512 -DE/DX = 0.0 ! ! A91 A(41,40,49) 109.6181 -DE/DX = 0.0 ! ! A92 A(48,40,49) 105.0656 -DE/DX = 0.0 ! ! A93 A(40,41,42) 122.479 -DE/DX = 0.0 ! ! A94 A(40,41,44) 115.6949 -DE/DX = 0.0 ! ! A95 A(42,41,44) 121.8212 -DE/DX = 0.0 ! ! A96 A(1,42,41) 123.3737 -DE/DX = 0.0 ! ! A97 A(1,42,43) 117.1876 -DE/DX = 0.0 ! ! A98 A(41,42,43) 119.4155 -DE/DX = 0.0 ! ! A99 A(41,44,45) 111.3019 -DE/DX = 0.0 ! ! A100 A(41,44,46) 111.2023 -DE/DX = 0.0 ! ! A101 A(41,44,47) 111.7031 -DE/DX = 0.0 ! ! A102 A(45,44,46) 106.3771 -DE/DX = 0.0 ! ! A103 A(45,44,47) 108.0352 -DE/DX = 0.0 ! ! A104 A(46,44,47) 107.9927 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 13.0067 -DE/DX = 0.0 ! ! D2 D(38,1,2,7) -170.6161 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 136.129 -DE/DX = 0.0 ! ! D4 D(42,1,2,7) -47.4938 -DE/DX = 0.0 ! ! D5 D(53,1,2,3) -104.509 -DE/DX = 0.0 ! ! D6 D(53,1,2,7) 71.8681 -DE/DX = 0.0 ! ! D7 D(2,1,38,29) -44.8524 -DE/DX = 0.0 ! ! D8 D(2,1,38,39) -175.1922 -DE/DX = 0.0 ! ! D9 D(2,1,38,52) 69.2324 -DE/DX = 0.0 ! ! D10 D(42,1,38,29) -172.1884 -DE/DX = 0.0 ! ! D11 D(42,1,38,39) 57.4717 -DE/DX = 0.0 ! ! D12 D(42,1,38,52) -58.1036 -DE/DX = 0.0 ! ! D13 D(53,1,38,29) 72.1888 -DE/DX = 0.0 ! ! D14 D(53,1,38,39) -58.151 -DE/DX = 0.0 ! ! D15 D(53,1,38,52) -173.7264 -DE/DX = 0.0 ! ! D16 D(2,1,42,41) -150.8302 -DE/DX = 0.0 ! ! D17 D(2,1,42,43) 30.9355 -DE/DX = 0.0 ! ! D18 D(38,1,42,41) -26.6704 -DE/DX = 0.0 ! ! D19 D(38,1,42,43) 155.0952 -DE/DX = 0.0 ! ! D20 D(53,1,42,41) 89.6443 -DE/DX = 0.0 ! ! D21 D(53,1,42,43) -88.59 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -177.8936 -DE/DX = 0.0 ! ! D23 D(1,2,3,28) 2.122 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 5.4724 -DE/DX = 0.0 ! ! D25 D(7,2,3,28) -174.512 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 178.2096 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -2.792 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -5.2801 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 173.7183 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -2.1839 -DE/DX = 0.0 ! ! D31 D(2,3,4,27) 178.9625 -DE/DX = 0.0 ! ! D32 D(28,3,4,5) 177.8016 -DE/DX = 0.0 ! ! D33 D(28,3,4,27) -1.0519 -DE/DX = 0.0 ! ! D34 D(2,3,28,29) 16.7929 -DE/DX = 0.0 ! ! D35 D(4,3,28,29) -163.1925 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -1.5679 -DE/DX = 0.0 ! ! D37 D(3,4,5,11) 177.5239 -DE/DX = 0.0 ! ! D38 D(27,4,5,6) 177.2498 -DE/DX = 0.0 ! ! D39 D(27,4,5,11) -3.6584 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 1.7625 -DE/DX = 0.0 ! ! D41 D(4,5,6,10) -177.3582 -DE/DX = 0.0 ! ! D42 D(11,5,6,7) -177.3337 -DE/DX = 0.0 ! ! D43 D(11,5,6,10) 3.5456 -DE/DX = 0.0 ! ! D44 D(4,5,11,12) -94.0619 -DE/DX = 0.0 ! ! D45 D(4,5,11,25) 27.6684 -DE/DX = 0.0 ! ! D46 D(4,5,11,26) 144.2481 -DE/DX = 0.0 ! ! D47 D(6,5,11,12) 85.0109 -DE/DX = 0.0 ! ! D48 D(6,5,11,25) -153.2589 -DE/DX = 0.0 ! ! D49 D(6,5,11,26) -36.6791 -DE/DX = 0.0 ! ! D50 D(5,6,7,2) 1.7881 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) -177.1792 -DE/DX = 0.0 ! ! D52 D(10,6,7,2) -179.0861 -DE/DX = 0.0 ! ! D53 D(10,6,7,8) 1.9467 -DE/DX = 0.0 ! ! D54 D(2,7,8,9) -179.8514 -DE/DX = 0.0 ! ! D55 D(6,7,8,9) -0.837 -DE/DX = 0.0 ! ! D56 D(5,11,12,13) -179.8097 -DE/DX = 0.0 ! ! D57 D(5,11,12,23) -57.4942 -DE/DX = 0.0 ! ! D58 D(5,11,12,24) 57.7913 -DE/DX = 0.0 ! ! D59 D(25,11,12,13) 58.1558 -DE/DX = 0.0 ! ! D60 D(25,11,12,23) -179.5287 -DE/DX = 0.0 ! ! D61 D(25,11,12,24) -64.2432 -DE/DX = 0.0 ! ! D62 D(26,11,12,13) -57.6521 -DE/DX = 0.0 ! ! D63 D(26,11,12,23) 64.6634 -DE/DX = 0.0 ! ! D64 D(26,11,12,24) 179.9489 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) 179.6811 -DE/DX = 0.0 ! ! D66 D(11,12,13,21) -58.1287 -DE/DX = 0.0 ! ! D67 D(11,12,13,22) 57.5018 -DE/DX = 0.0 ! ! D68 D(23,12,13,14) 57.6967 -DE/DX = 0.0 ! ! D69 D(23,12,13,21) 179.8869 -DE/DX = 0.0 ! ! D70 D(23,12,13,22) -64.4827 -DE/DX = 0.0 ! ! D71 D(24,12,13,14) -58.3675 -DE/DX = 0.0 ! ! D72 D(24,12,13,21) 63.8227 -DE/DX = 0.0 ! ! D73 D(24,12,13,22) 179.4532 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -179.914 -DE/DX = 0.0 ! ! D75 D(12,13,14,19) -57.6696 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 57.8052 -DE/DX = 0.0 ! ! D77 D(21,13,14,15) 57.8109 -DE/DX = 0.0 ! ! D78 D(21,13,14,19) -179.9447 -DE/DX = 0.0 ! ! D79 D(21,13,14,20) -64.4699 -DE/DX = 0.0 ! ! D80 D(22,13,14,15) -57.6401 -DE/DX = 0.0 ! ! D81 D(22,13,14,19) 64.6043 -DE/DX = 0.0 ! ! D82 D(22,13,14,20) -179.9209 -DE/DX = 0.0 ! ! D83 D(13,14,15,16) 179.9273 -DE/DX = 0.0 ! ! D84 D(13,14,15,17) -59.9449 -DE/DX = 0.0 ! ! D85 D(13,14,15,18) 59.7879 -DE/DX = 0.0 ! ! D86 D(19,14,15,16) 57.8344 -DE/DX = 0.0 ! ! D87 D(19,14,15,17) 177.9623 -DE/DX = 0.0 ! ! D88 D(19,14,15,18) -62.305 -DE/DX = 0.0 ! ! D89 D(20,14,15,16) -57.9532 -DE/DX = 0.0 ! ! D90 D(20,14,15,17) 62.1747 -DE/DX = 0.0 ! ! D91 D(20,14,15,18) -178.0926 -DE/DX = 0.0 ! ! D92 D(3,28,29,30) -166.1458 -DE/DX = 0.0 ! ! D93 D(3,28,29,34) 76.3562 -DE/DX = 0.0 ! ! D94 D(3,28,29,38) -47.4821 -DE/DX = 0.0 ! ! D95 D(28,29,30,31) -172.5874 -DE/DX = 0.0 ! ! D96 D(28,29,30,32) -52.9698 -DE/DX = 0.0 ! ! D97 D(28,29,30,33) 66.3127 -DE/DX = 0.0 ! ! D98 D(34,29,30,31) -56.3468 -DE/DX = 0.0 ! ! D99 D(34,29,30,32) 63.2708 -DE/DX = 0.0 ! ! D100 D(34,29,30,33) -177.4467 -DE/DX = 0.0 ! ! D101 D(38,29,30,31) 72.4461 -DE/DX = 0.0 ! ! D102 D(38,29,30,32) -167.9363 -DE/DX = 0.0 ! ! D103 D(38,29,30,33) -48.6539 -DE/DX = 0.0 ! ! D104 D(28,29,34,35) -179.5457 -DE/DX = 0.0 ! ! D105 D(28,29,34,36) -58.844 -DE/DX = 0.0 ! ! D106 D(28,29,34,37) 60.8892 -DE/DX = 0.0 ! ! D107 D(30,29,34,35) 67.5786 -DE/DX = 0.0 ! ! D108 D(30,29,34,36) -171.7197 -DE/DX = 0.0 ! ! D109 D(30,29,34,37) -51.9865 -DE/DX = 0.0 ! ! D110 D(38,29,34,35) -60.1292 -DE/DX = 0.0 ! ! D111 D(38,29,34,36) 60.5725 -DE/DX = 0.0 ! ! D112 D(38,29,34,37) -179.6943 -DE/DX = 0.0 ! ! D113 D(28,29,38,1) 61.789 -DE/DX = 0.0 ! ! D114 D(28,29,38,39) -172.331 -DE/DX = 0.0 ! ! D115 D(28,29,38,52) -53.513 -DE/DX = 0.0 ! ! D116 D(30,29,38,1) 174.5578 -DE/DX = 0.0 ! ! D117 D(30,29,38,39) -59.5622 -DE/DX = 0.0 ! ! D118 D(30,29,38,52) 59.2558 -DE/DX = 0.0 ! ! D119 D(34,29,38,1) -58.6108 -DE/DX = 0.0 ! ! D120 D(34,29,38,39) 67.2692 -DE/DX = 0.0 ! ! D121 D(34,29,38,52) -173.9128 -DE/DX = 0.0 ! ! D122 D(1,38,39,40) -65.0702 -DE/DX = 0.0 ! ! D123 D(1,38,39,50) 55.5546 -DE/DX = 0.0 ! ! D124 D(1,38,39,51) 173.5116 -DE/DX = 0.0 ! ! D125 D(29,38,39,40) 167.4834 -DE/DX = 0.0 ! ! D126 D(29,38,39,50) -71.8918 -DE/DX = 0.0 ! ! D127 D(29,38,39,51) 46.0652 -DE/DX = 0.0 ! ! D128 D(52,38,39,40) 50.0856 -DE/DX = 0.0 ! ! D129 D(52,38,39,50) 170.7104 -DE/DX = 0.0 ! ! D130 D(52,38,39,51) -71.3326 -DE/DX = 0.0 ! ! D131 D(38,39,40,41) 38.4134 -DE/DX = 0.0 ! ! D132 D(38,39,40,48) -83.2341 -DE/DX = 0.0 ! ! D133 D(38,39,40,49) 161.7231 -DE/DX = 0.0 ! ! D134 D(50,39,40,41) -82.0631 -DE/DX = 0.0 ! ! D135 D(50,39,40,48) 156.2894 -DE/DX = 0.0 ! ! D136 D(50,39,40,49) 41.2466 -DE/DX = 0.0 ! ! D137 D(51,39,40,41) 161.1044 -DE/DX = 0.0 ! ! D138 D(51,39,40,48) 39.4569 -DE/DX = 0.0 ! ! D139 D(51,39,40,49) -75.586 -DE/DX = 0.0 ! ! D140 D(39,40,41,42) -6.7714 -DE/DX = 0.0 ! ! D141 D(39,40,41,44) 174.0219 -DE/DX = 0.0 ! ! D142 D(48,40,41,42) 115.5093 -DE/DX = 0.0 ! ! D143 D(48,40,41,44) -63.6973 -DE/DX = 0.0 ! ! D144 D(49,40,41,42) -130.2641 -DE/DX = 0.0 ! ! D145 D(49,40,41,44) 50.5293 -DE/DX = 0.0 ! ! D146 D(40,41,42,1) 1.0336 -DE/DX = 0.0 ! ! D147 D(40,41,42,43) 179.2305 -DE/DX = 0.0 ! ! D148 D(44,41,42,1) -179.8078 -DE/DX = 0.0 ! ! D149 D(44,41,42,43) -1.6109 -DE/DX = 0.0 ! ! D150 D(40,41,44,45) -60.9548 -DE/DX = 0.0 ! ! D151 D(40,41,44,46) 57.461 -DE/DX = 0.0 ! ! D152 D(40,41,44,47) 178.1914 -DE/DX = 0.0 ! ! D153 D(42,41,44,45) 119.8329 -DE/DX = 0.0 ! ! D154 D(42,41,44,46) -121.7513 -DE/DX = 0.0 ! ! D155 D(42,41,44,47) -1.021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253164 -0.406094 0.498447 2 6 0 -0.755653 -0.179386 0.664135 3 6 0 -0.167375 1.015805 0.214285 4 6 0 1.212467 1.244679 0.308775 5 6 0 2.047855 0.300983 0.899701 6 6 0 1.472819 -0.862911 1.425170 7 6 0 0.099216 -1.083423 1.322728 8 8 0 -0.474003 -2.197863 1.888882 9 1 0 0.227828 -2.722137 2.304729 10 1 0 2.096955 -1.598721 1.931679 11 6 0 3.545477 0.512665 0.957313 12 6 0 4.291270 -0.147906 -0.219825 13 6 0 5.809784 0.058079 -0.166256 14 6 0 6.556167 -0.604311 -1.331653 15 6 0 8.073165 -0.398158 -1.273624 16 1 0 8.576131 -0.883707 -2.117787 17 1 0 8.329944 0.668072 -1.301749 18 1 0 8.494959 -0.814525 -0.350375 19 1 0 6.332806 -1.680723 -1.338624 20 1 0 6.168363 -0.208339 -2.280922 21 1 0 6.032118 1.135774 -0.159255 22 1 0 6.198791 -0.337100 0.784448 23 1 0 4.064912 -1.223381 -0.229015 24 1 0 3.895492 0.253609 -1.162843 25 1 0 3.764806 1.588240 0.961465 26 1 0 3.941009 0.110119 1.900058 27 1 0 1.603764 2.182689 -0.073454 28 8 0 -0.886465 2.036224 -0.343539 29 6 0 -2.329625 2.060452 -0.152161 30 6 0 -2.806598 3.090228 -1.178490 31 1 0 -3.872037 3.307732 -1.056726 32 1 0 -2.249320 4.023130 -1.046744 33 1 0 -2.635441 2.730940 -2.198732 34 6 0 -2.630120 2.542502 1.273738 35 1 0 -3.710264 2.565416 1.455840 36 1 0 -2.169788 1.893697 2.024325 37 1 0 -2.236556 3.554333 1.415550 38 6 0 -2.848565 0.644637 -0.462974 39 6 0 -4.371359 0.457733 -0.508156 40 6 0 -4.711771 -0.909192 -1.129008 41 6 0 -3.765392 -2.017492 -0.715831 42 6 0 -2.659132 -1.787781 0.004727 43 1 0 -2.022930 -2.620382 0.283897 44 6 0 -4.136374 -3.402229 -1.183484 45 1 0 -5.112661 -3.710815 -0.783091 46 1 0 -4.223940 -3.441898 -2.278913 47 1 0 -3.393891 -4.145603 -0.876505 48 1 0 -4.699696 -0.830395 -2.228324 49 1 0 -5.744100 -1.190767 -0.873849 50 1 0 -4.778591 0.514911 0.510396 51 1 0 -4.856528 1.251100 -1.087615 52 1 0 -2.458159 0.415520 -1.465831 53 1 0 -2.718787 -0.266961 1.489875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4378111 0.1114415 0.1000704 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17442 -19.15730 -10.24371 -10.24160 -10.23461 Alpha occ. eigenvalues -- -10.18993 -10.18732 -10.18305 -10.18132 -10.18093 Alpha occ. eigenvalues -- -10.18066 -10.17975 -10.17829 -10.17677 -10.17641 Alpha occ. eigenvalues -- -10.17527 -10.17329 -10.17320 -10.17243 -10.17210 Alpha occ. eigenvalues -- -10.17052 -10.16460 -10.16364 -1.05381 -1.04607 Alpha occ. eigenvalues -- -0.84524 -0.84040 -0.80170 -0.79208 -0.77602 Alpha occ. eigenvalues -- -0.74712 -0.74252 -0.71665 -0.70889 -0.68931 Alpha occ. eigenvalues -- -0.67237 -0.66934 -0.62403 -0.61576 -0.60832 Alpha occ. eigenvalues -- -0.59348 -0.57908 -0.57215 -0.53598 -0.51636 Alpha occ. eigenvalues -- -0.50799 -0.49085 -0.47926 -0.47165 -0.46544 Alpha occ. eigenvalues -- -0.45400 -0.44400 -0.43432 -0.42878 -0.42480 Alpha occ. eigenvalues -- -0.42011 -0.41693 -0.41214 -0.40663 -0.40270 Alpha occ. eigenvalues -- -0.39524 -0.39270 -0.38924 -0.38272 -0.38070 Alpha occ. eigenvalues -- -0.37371 -0.36709 -0.36203 -0.35938 -0.35592 Alpha occ. eigenvalues -- -0.35440 -0.35311 -0.34887 -0.33918 -0.33460 Alpha occ. eigenvalues -- -0.32912 -0.32423 -0.31863 -0.31769 -0.31308 Alpha occ. eigenvalues -- -0.29680 -0.28425 -0.27842 -0.22410 -0.21134 Alpha occ. eigenvalues -- -0.20108 Alpha virt. eigenvalues -- 0.01195 0.02717 0.03808 0.07041 0.08785 Alpha virt. eigenvalues -- 0.09331 0.10512 0.10879 0.11557 0.11829 Alpha virt. eigenvalues -- 0.12221 0.13017 0.13391 0.14092 0.14169 Alpha virt. eigenvalues -- 0.14882 0.15366 0.15626 0.16368 0.16479 Alpha virt. eigenvalues -- 0.16916 0.17517 0.17828 0.18247 0.18603 Alpha virt. eigenvalues -- 0.18638 0.19212 0.19354 0.19680 0.19969 Alpha virt. eigenvalues -- 0.20330 0.20707 0.21295 0.21774 0.22093 Alpha virt. eigenvalues -- 0.22769 0.22997 0.23422 0.24657 0.25037 Alpha virt. eigenvalues -- 0.25688 0.25839 0.26432 0.26757 0.28130 Alpha virt. eigenvalues -- 0.29404 0.29626 0.29918 0.30442 0.31581 Alpha virt. eigenvalues -- 0.32398 0.35558 0.36581 0.38215 0.41938 Alpha virt. eigenvalues -- 0.42657 0.44711 0.48587 0.49297 0.49680 Alpha virt. eigenvalues -- 0.50525 0.50699 0.51471 0.52965 0.53602 Alpha virt. eigenvalues -- 0.53788 0.54163 0.54986 0.55510 0.56065 Alpha virt. eigenvalues -- 0.56412 0.56799 0.57755 0.58653 0.59405 Alpha virt. eigenvalues -- 0.59867 0.60262 0.60916 0.61168 0.62026 Alpha virt. eigenvalues -- 0.62329 0.62759 0.64020 0.64722 0.65326 Alpha virt. eigenvalues -- 0.66318 0.67422 0.67831 0.68495 0.69413 Alpha virt. eigenvalues -- 0.69965 0.70515 0.72241 0.72619 0.73272 Alpha virt. eigenvalues -- 0.73813 0.75029 0.75632 0.76194 0.76578 Alpha virt. eigenvalues -- 0.77480 0.78550 0.79071 0.80048 0.81242 Alpha virt. eigenvalues -- 0.81745 0.82447 0.82666 0.83603 0.84520 Alpha virt. eigenvalues -- 0.85108 0.86100 0.86252 0.86521 0.87178 Alpha virt. eigenvalues -- 0.87362 0.88721 0.89082 0.89722 0.89956 Alpha virt. eigenvalues -- 0.90774 0.91055 0.91299 0.91543 0.91888 Alpha virt. eigenvalues -- 0.92785 0.93299 0.93417 0.93636 0.93925 Alpha virt. eigenvalues -- 0.95216 0.95339 0.95580 0.95832 0.96753 Alpha virt. eigenvalues -- 0.96868 0.97023 0.97790 0.98375 0.98512 Alpha virt. eigenvalues -- 0.98701 0.99143 0.99576 1.01599 1.02238 Alpha virt. eigenvalues -- 1.03499 1.04527 1.06275 1.07469 1.09167 Alpha virt. eigenvalues -- 1.10784 1.12504 1.14042 1.17697 1.19080 Alpha virt. eigenvalues -- 1.19737 1.21141 1.22628 1.24244 1.25888 Alpha virt. eigenvalues -- 1.27323 1.28617 1.30214 1.32196 1.33194 Alpha virt. eigenvalues -- 1.34149 1.35800 1.37217 1.39261 1.40639 Alpha virt. eigenvalues -- 1.42002 1.42553 1.43740 1.43774 1.46511 Alpha virt. eigenvalues -- 1.48380 1.49526 1.50295 1.51123 1.55022 Alpha virt. eigenvalues -- 1.56847 1.57516 1.59272 1.61935 1.62642 Alpha virt. eigenvalues -- 1.64352 1.68278 1.69461 1.70337 1.72701 Alpha virt. eigenvalues -- 1.74065 1.75389 1.76608 1.77448 1.77873 Alpha virt. eigenvalues -- 1.79375 1.80025 1.80803 1.82147 1.83318 Alpha virt. eigenvalues -- 1.83978 1.84368 1.86154 1.86582 1.87395 Alpha virt. eigenvalues -- 1.89758 1.90471 1.91068 1.91358 1.91705 Alpha virt. eigenvalues -- 1.92103 1.93412 1.93776 1.93998 1.95134 Alpha virt. eigenvalues -- 1.95656 1.95724 1.96413 1.98222 1.98987 Alpha virt. eigenvalues -- 1.99725 2.00157 2.00910 2.01276 2.03076 Alpha virt. eigenvalues -- 2.03353 2.05405 2.06497 2.08008 2.09725 Alpha virt. eigenvalues -- 2.11403 2.12290 2.12450 2.14441 2.14786 Alpha virt. eigenvalues -- 2.15481 2.18656 2.19257 2.20281 2.22151 Alpha virt. eigenvalues -- 2.23158 2.23567 2.24966 2.26346 2.28064 Alpha virt. eigenvalues -- 2.28291 2.28960 2.29526 2.30226 2.31952 Alpha virt. eigenvalues -- 2.34270 2.35153 2.37003 2.38114 2.39445 Alpha virt. eigenvalues -- 2.40271 2.41157 2.41942 2.42380 2.44146 Alpha virt. eigenvalues -- 2.44632 2.45115 2.46313 2.47673 2.48619 Alpha virt. eigenvalues -- 2.50438 2.51107 2.52726 2.53477 2.57353 Alpha virt. eigenvalues -- 2.58103 2.61338 2.61942 2.62669 2.65408 Alpha virt. eigenvalues -- 2.67257 2.70230 2.70969 2.73687 2.74815 Alpha virt. eigenvalues -- 2.75609 2.78722 2.81025 2.82313 2.83132 Alpha virt. eigenvalues -- 2.86177 2.89211 2.91771 2.93141 2.98609 Alpha virt. eigenvalues -- 3.02692 3.06874 3.08356 3.12243 3.27668 Alpha virt. eigenvalues -- 3.45519 3.98735 4.09162 4.11788 4.14344 Alpha virt. eigenvalues -- 4.16614 4.19148 4.21630 4.23385 4.25225 Alpha virt. eigenvalues -- 4.29585 4.32224 4.33102 4.34612 4.41590 Alpha virt. eigenvalues -- 4.44639 4.47628 4.51534 4.54555 4.56837 Alpha virt. eigenvalues -- 4.59976 4.68801 4.78524 4.85204 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.192944 2 C 0.067208 3 C 0.332787 4 C -0.262072 5 C 0.180895 6 C -0.261869 7 C 0.292262 8 O -0.652112 9 H 0.407487 10 H 0.100942 11 C -0.352086 12 C -0.247910 13 C -0.244668 14 C -0.246781 15 C -0.441424 16 H 0.141641 17 H 0.141424 18 H 0.140397 19 H 0.129938 20 H 0.132086 21 H 0.127528 22 H 0.124908 23 H 0.131994 24 H 0.138388 25 H 0.140553 26 H 0.134920 27 H 0.121826 28 O -0.567230 29 C 0.306850 30 C -0.463854 31 H 0.145570 32 H 0.156335 33 H 0.151303 34 C -0.466000 35 H 0.145703 36 H 0.161850 37 H 0.152880 38 C -0.120231 39 C -0.279348 40 C -0.328321 41 C 0.179930 42 C -0.179934 43 H 0.143423 44 C -0.511191 45 H 0.146498 46 H 0.146967 47 H 0.152076 48 H 0.141410 49 H 0.138458 50 H 0.137134 51 H 0.134007 52 H 0.138155 53 H 0.152244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040699 2 C 0.067208 3 C 0.332787 4 C -0.140246 5 C 0.180895 6 C -0.160928 7 C 0.292262 8 O -0.244625 11 C -0.076614 12 C 0.022472 13 C 0.007768 14 C 0.015243 15 C -0.017962 28 O -0.567230 29 C 0.306850 30 C -0.010648 34 C -0.005567 38 C 0.017925 39 C -0.008207 40 C -0.048452 41 C 0.179930 42 C -0.036510 44 C -0.065650 Electronic spatial extent (au): = 11414.2102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1981 Y= -0.6241 Z= 0.5736 Tot= 0.8705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.7622 YY= -135.4945 ZZ= -138.9047 XY= -5.3853 XZ= 4.0687 YZ= -3.3005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2916 YY= -0.4407 ZZ= -3.8509 XY= -5.3853 XZ= 4.0687 YZ= -3.3005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.8967 YYY= -13.0354 ZZZ= 6.4899 XYY= 3.1710 XXY= 8.7957 XXZ= -3.5598 XZZ= 1.8014 YZZ= -11.5407 YYZ= 14.3866 XYZ= -12.7570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12217.4076 YYYY= -2366.5711 ZZZZ= -1025.5310 XXXY= -23.0297 XXXZ= 35.8297 YYYX= -36.0326 YYYZ= -64.3205 ZZZX= 15.1341 ZZZY= -55.5114 XXYY= -2400.5699 XXZZ= -2192.5848 YYZZ= -553.7570 XXYZ= -7.5856 YYXZ= 22.5309 ZZXY= -27.0059 N-N= 1.954428097506D+03 E-N=-6.156510918374D+03 KE= 9.594372454712D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C21H30O2\BESSELMAN\10-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C21H30O2 THC\\0,1\ C,0.0017027654,0.1040751613,-0.0477397231\C,0.0308996944,0.1368124065, 1.4752381925\C,1.2534328641,0.2728083787,2.156292616\C,1.3275494829,0. 2636907824,3.5561848506\C,0.1719946106,0.1630773512,4.3257304427\C,-1. 0637197279,0.1051843406,3.6691559593\C,-1.126904311,0.1108576481,2.275 6424606\O,-2.3415952292,0.1122993103,1.6309645401\H,-3.041404853,0.095 3839893,2.3020371917\H,-1.9870137026,0.0696439938,4.2468925493\C,0.244 3883015,0.0964057445,5.8361326356\C,0.2517563805,-1.3488874674,6.37398 53046\C,0.3202896404,-1.4249873624,7.9039195786\C,0.3199886146,-2.8613 203749,8.4433133684\C,0.3864311535,-2.9333221205,9.9722183562\H,0.3832 846816,-3.9710417028,10.3250245349\H,1.2976255924,-2.4552044669,10.352 6145014\H,-0.4696541386,-2.4230066537,10.4308636121\H,-0.5834518846,-3 .3793736381,8.0911520902\H,1.1703752887,-3.4091233147,8.0131374172\H,1 .2248634006,-0.9061063643,8.2552253093\H,-0.5302271664,-0.8757432311,8 .3355231134\H,-0.6495766019,-1.8679045725,6.0187555655\H,1.1040517393, -1.8873883262,5.9372376472\H,1.1487866032,0.6122417979,6.1839271146\H, -0.6086321996,0.6341887975,6.2724844222\H,2.305829695,0.3561202818,4.0 182444609\O,2.4512220303,0.4230995474,1.5142448772\C,2.4482553897,0.81 26372201,0.1113279546\C,3.8842306579,0.5337821952,-0.3375688601\H,4.06 25410078,0.9059220196,-1.3509854215\H,4.5830129793,1.0353988512,0.3394 140794\H,4.0975060653,-0.5401217541,-0.3147564174\C,2.1362391522,2.312 472482,0.0164837495\H,2.1179511854,2.6394502596,-1.0290540226\H,1.1692 520822,2.5526616441,0.467570856\H,2.9057425897,2.886987616,0.542412352 2\C,1.4281154092,-0.0914202331,-0.6045131247\C,1.3717451018,0.00210654 09,-2.1355103341\C,0.5447116878,-1.167034089,-2.7002645013\C,-0.665001 9191,-1.5185069825,-1.8589939532\C,-0.9004039998,-0.9548282849,-0.6662 514326\H,-1.7890890884,-1.2342624815,-0.1112129835\C,-1.5850570752,-2. 5620251848,-2.4407096383\H,-2.0048913529,-2.2330820772,-3.4020689273\H ,-1.0464535131,-3.4993436314,-2.6420679355\H,-2.4175661209,-2.78845023 89,-1.7670754474\H,1.1812275911,-2.0624592757,-2.789214055\H,0.2261572 104,-0.9394016902,-3.7282729984\H,0.9138474561,0.9566374934,-2.4283506 826\H,2.3747064482,-0.0158201457,-2.5763491049\H,1.7320026602,-1.11723 32262,-0.3476198262\H,-0.3691259674,1.0857833813,-0.3910001454\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-968.7592621\RMSD=7.920e-09\RMSF=2.452 e-06\Dipole=-0.3225005,0.0788343,-0.0841572\Quadrupole=1.6942144,-4.35 0528,2.6563135,0.7230406,-5.0191698,-0.5508735\PG=C01 [X(C21H30O2)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 4 hours 26 minutes 31.3 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 11:16:19 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" ------------ C21H30O2 THC ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0017027654,0.1040751613,-0.0477397231 C,0,0.0308996944,0.1368124065,1.4752381925 C,0,1.2534328641,0.2728083787,2.156292616 C,0,1.3275494829,0.2636907824,3.5561848506 C,0,0.1719946106,0.1630773512,4.3257304427 C,0,-1.0637197279,0.1051843406,3.6691559593 C,0,-1.126904311,0.1108576481,2.2756424606 O,0,-2.3415952292,0.1122993103,1.6309645401 H,0,-3.041404853,0.0953839893,2.3020371917 H,0,-1.9870137026,0.0696439938,4.2468925493 C,0,0.2443883015,0.0964057445,5.8361326356 C,0,0.2517563805,-1.3488874674,6.3739853046 C,0,0.3202896404,-1.4249873624,7.9039195786 C,0,0.3199886146,-2.8613203749,8.4433133684 C,0,0.3864311535,-2.9333221205,9.9722183562 H,0,0.3832846816,-3.9710417028,10.3250245349 H,0,1.2976255924,-2.4552044669,10.3526145014 H,0,-0.4696541386,-2.4230066537,10.4308636121 H,0,-0.5834518846,-3.3793736381,8.0911520902 H,0,1.1703752887,-3.4091233147,8.0131374172 H,0,1.2248634006,-0.9061063643,8.2552253093 H,0,-0.5302271664,-0.8757432311,8.3355231134 H,0,-0.6495766019,-1.8679045725,6.0187555655 H,0,1.1040517393,-1.8873883262,5.9372376472 H,0,1.1487866032,0.6122417979,6.1839271146 H,0,-0.6086321996,0.6341887975,6.2724844222 H,0,2.305829695,0.3561202818,4.0182444609 O,0,2.4512220303,0.4230995474,1.5142448772 C,0,2.4482553897,0.8126372201,0.1113279546 C,0,3.8842306579,0.5337821952,-0.3375688601 H,0,4.0625410078,0.9059220196,-1.3509854215 H,0,4.5830129793,1.0353988512,0.3394140794 H,0,4.0975060653,-0.5401217541,-0.3147564174 C,0,2.1362391522,2.312472482,0.0164837495 H,0,2.1179511854,2.6394502596,-1.0290540226 H,0,1.1692520822,2.5526616441,0.467570856 H,0,2.9057425897,2.886987616,0.5424123522 C,0,1.4281154092,-0.0914202331,-0.6045131247 C,0,1.3717451018,0.0021065409,-2.1355103341 C,0,0.5447116878,-1.167034089,-2.7002645013 C,0,-0.6650019191,-1.5185069825,-1.8589939532 C,0,-0.9004039998,-0.9548282849,-0.6662514326 H,0,-1.7890890884,-1.2342624815,-0.1112129835 C,0,-1.5850570752,-2.5620251848,-2.4407096383 H,0,-2.0048913529,-2.2330820772,-3.4020689273 H,0,-1.0464535131,-3.4993436314,-2.6420679355 H,0,-2.4175661209,-2.7884502389,-1.7670754474 H,0,1.1812275911,-2.0624592757,-2.789214055 H,0,0.2261572104,-0.9394016902,-3.7282729984 H,0,0.9138474561,0.9566374934,-2.4283506826 H,0,2.3747064482,-0.0158201457,-2.5763491049 H,0,1.7320026602,-1.1172332262,-0.3476198262 H,0,-0.3691259674,1.0857833813,-0.3910001454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5236 calculate D2E/DX2 analytically ! ! R2 R(1,38) 1.5437 calculate D2E/DX2 analytically ! ! R3 R(1,42) 1.5224 calculate D2E/DX2 analytically ! ! R4 R(1,53) 1.1041 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.406 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4019 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.3673 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.392 calculate D2E/DX2 analytically ! ! R10 R(4,27) 1.0859 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.5136 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.395 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3752 calculate D2E/DX2 analytically ! ! R16 R(8,9) 0.9697 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5421 calculate D2E/DX2 analytically ! ! R18 R(11,25) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(11,26) 1.0988 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5334 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.0991 calculate D2E/DX2 analytically ! ! R22 R(12,24) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.5343 calculate D2E/DX2 analytically ! ! R24 R(13,21) 1.1004 calculate D2E/DX2 analytically ! ! R25 R(13,22) 1.1006 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.532 calculate D2E/DX2 analytically ! ! R27 R(14,19) 1.0994 calculate D2E/DX2 analytically ! ! R28 R(14,20) 1.0992 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.0961 calculate D2E/DX2 analytically ! ! R30 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R31 R(15,18) 1.0971 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.456 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.5301 calculate D2E/DX2 analytically ! ! R34 R(29,34) 1.5349 calculate D2E/DX2 analytically ! ! R35 R(29,38) 1.5396 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.0942 calculate D2E/DX2 analytically ! ! R37 R(30,32) 1.0946 calculate D2E/DX2 analytically ! ! R38 R(30,33) 1.0951 calculate D2E/DX2 analytically ! ! R39 R(34,35) 1.0956 calculate D2E/DX2 analytically ! ! R40 R(34,36) 1.0937 calculate D2E/DX2 analytically ! ! R41 R(34,37) 1.0949 calculate D2E/DX2 analytically ! ! R42 R(38,39) 1.5349 calculate D2E/DX2 analytically ! ! R43 R(38,52) 1.1003 calculate D2E/DX2 analytically ! ! R44 R(39,40) 1.5394 calculate D2E/DX2 analytically ! ! R45 R(39,50) 1.0984 calculate D2E/DX2 analytically ! ! R46 R(39,51) 1.0957 calculate D2E/DX2 analytically ! ! R47 R(40,41) 1.5148 calculate D2E/DX2 analytically ! ! R48 R(40,48) 1.1022 calculate D2E/DX2 analytically ! ! R49 R(40,49) 1.1 calculate D2E/DX2 analytically ! ! R50 R(41,42) 1.3401 calculate D2E/DX2 analytically ! ! R51 R(41,44) 1.5079 calculate D2E/DX2 analytically ! ! R52 R(42,43) 1.0844 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.0994 calculate D2E/DX2 analytically ! ! R54 R(44,46) 1.0996 calculate D2E/DX2 analytically ! ! R55 R(44,47) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,38) 110.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,42) 115.6208 calculate D2E/DX2 analytically ! ! A3 A(2,1,53) 107.343 calculate D2E/DX2 analytically ! ! A4 A(38,1,42) 108.236 calculate D2E/DX2 analytically ! ! A5 A(38,1,53) 108.1086 calculate D2E/DX2 analytically ! ! A6 A(42,1,53) 107.0446 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.1934 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 123.5158 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.1987 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.9402 calculate D2E/DX2 analytically ! ! A11 A(2,3,28) 123.0163 calculate D2E/DX2 analytically ! ! A12 A(4,3,28) 115.0435 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.573 calculate D2E/DX2 analytically ! ! A14 A(3,4,27) 118.1643 calculate D2E/DX2 analytically ! ! A15 A(5,4,27) 121.2526 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.4424 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 121.0074 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.5439 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.5389 calculate D2E/DX2 analytically ! ! A20 A(5,6,10) 120.0246 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 119.4308 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.0591 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 117.3807 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.5525 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 108.2405 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 112.926 calculate D2E/DX2 analytically ! ! A27 A(5,11,25) 109.5646 calculate D2E/DX2 analytically ! ! A28 A(5,11,26) 109.7308 calculate D2E/DX2 analytically ! ! A29 A(12,11,25) 109.0241 calculate D2E/DX2 analytically ! ! A30 A(12,11,26) 108.8996 calculate D2E/DX2 analytically ! ! A31 A(25,11,26) 106.4874 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 113.2483 calculate D2E/DX2 analytically ! ! A33 A(11,12,23) 109.0219 calculate D2E/DX2 analytically ! ! A34 A(11,12,24) 108.9298 calculate D2E/DX2 analytically ! ! A35 A(13,12,23) 109.6153 calculate D2E/DX2 analytically ! ! A36 A(13,12,24) 109.7325 calculate D2E/DX2 analytically ! ! A37 A(23,12,24) 106.0355 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 113.4052 calculate D2E/DX2 analytically ! ! A39 A(12,13,21) 109.3826 calculate D2E/DX2 analytically ! ! A40 A(12,13,22) 109.3884 calculate D2E/DX2 analytically ! ! A41 A(14,13,21) 109.2298 calculate D2E/DX2 analytically ! ! A42 A(14,13,22) 109.2181 calculate D2E/DX2 analytically ! ! A43 A(21,13,22) 105.9463 calculate D2E/DX2 analytically ! ! A44 A(13,14,15) 113.2555 calculate D2E/DX2 analytically ! ! A45 A(13,14,19) 109.1895 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 109.1964 calculate D2E/DX2 analytically ! ! A47 A(15,14,19) 109.4613 calculate D2E/DX2 analytically ! ! A48 A(15,14,20) 109.4857 calculate D2E/DX2 analytically ! ! A49 A(19,14,20) 105.9949 calculate D2E/DX2 analytically ! ! A50 A(14,15,16) 111.4444 calculate D2E/DX2 analytically ! ! A51 A(14,15,17) 111.1964 calculate D2E/DX2 analytically ! ! A52 A(14,15,18) 111.1917 calculate D2E/DX2 analytically ! ! A53 A(16,15,17) 107.6613 calculate D2E/DX2 analytically ! ! A54 A(16,15,18) 107.6729 calculate D2E/DX2 analytically ! ! A55 A(17,15,18) 107.4834 calculate D2E/DX2 analytically ! ! A56 A(3,28,29) 118.6904 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 103.4153 calculate D2E/DX2 analytically ! ! A58 A(28,29,34) 108.7468 calculate D2E/DX2 analytically ! ! A59 A(28,29,38) 106.9926 calculate D2E/DX2 analytically ! ! A60 A(30,29,34) 110.5319 calculate D2E/DX2 analytically ! ! A61 A(30,29,38) 112.235 calculate D2E/DX2 analytically ! ! A62 A(34,29,38) 114.2277 calculate D2E/DX2 analytically ! ! A63 A(29,30,31) 111.2637 calculate D2E/DX2 analytically ! ! A64 A(29,30,32) 109.5202 calculate D2E/DX2 analytically ! ! A65 A(29,30,33) 110.8161 calculate D2E/DX2 analytically ! ! A66 A(31,30,32) 108.2349 calculate D2E/DX2 analytically ! ! A67 A(31,30,33) 108.7276 calculate D2E/DX2 analytically ! ! A68 A(32,30,33) 108.1899 calculate D2E/DX2 analytically ! ! A69 A(29,34,35) 110.7313 calculate D2E/DX2 analytically ! ! A70 A(29,34,36) 111.6438 calculate D2E/DX2 analytically ! ! A71 A(29,34,37) 109.8883 calculate D2E/DX2 analytically ! ! A72 A(35,34,36) 108.257 calculate D2E/DX2 analytically ! ! A73 A(35,34,37) 108.2714 calculate D2E/DX2 analytically ! ! A74 A(36,34,37) 107.9404 calculate D2E/DX2 analytically ! ! A75 A(1,38,29) 111.7281 calculate D2E/DX2 analytically ! ! A76 A(1,38,39) 108.5491 calculate D2E/DX2 analytically ! ! A77 A(1,38,52) 106.8024 calculate D2E/DX2 analytically ! ! A78 A(29,38,39) 116.8928 calculate D2E/DX2 analytically ! ! A79 A(29,38,52) 104.8266 calculate D2E/DX2 analytically ! ! A80 A(39,38,52) 107.448 calculate D2E/DX2 analytically ! ! A81 A(38,39,40) 109.8394 calculate D2E/DX2 analytically ! ! A82 A(38,39,50) 109.5229 calculate D2E/DX2 analytically ! ! A83 A(38,39,51) 111.512 calculate D2E/DX2 analytically ! ! A84 A(40,39,50) 109.768 calculate D2E/DX2 analytically ! ! A85 A(40,39,51) 109.374 calculate D2E/DX2 analytically ! ! A86 A(50,39,51) 106.7702 calculate D2E/DX2 analytically ! ! A87 A(39,40,41) 113.6722 calculate D2E/DX2 analytically ! ! A88 A(39,40,48) 109.6543 calculate D2E/DX2 analytically ! ! A89 A(39,40,49) 109.9534 calculate D2E/DX2 analytically ! ! A90 A(41,40,48) 108.512 calculate D2E/DX2 analytically ! ! A91 A(41,40,49) 109.6181 calculate D2E/DX2 analytically ! ! A92 A(48,40,49) 105.0656 calculate D2E/DX2 analytically ! ! A93 A(40,41,42) 122.479 calculate D2E/DX2 analytically ! ! A94 A(40,41,44) 115.6949 calculate D2E/DX2 analytically ! ! A95 A(42,41,44) 121.8212 calculate D2E/DX2 analytically ! ! A96 A(1,42,41) 123.3737 calculate D2E/DX2 analytically ! ! A97 A(1,42,43) 117.1876 calculate D2E/DX2 analytically ! ! A98 A(41,42,43) 119.4155 calculate D2E/DX2 analytically ! ! A99 A(41,44,45) 111.3019 calculate D2E/DX2 analytically ! ! A100 A(41,44,46) 111.2023 calculate D2E/DX2 analytically ! ! A101 A(41,44,47) 111.7031 calculate D2E/DX2 analytically ! ! A102 A(45,44,46) 106.3771 calculate D2E/DX2 analytically ! ! A103 A(45,44,47) 108.0352 calculate D2E/DX2 analytically ! ! A104 A(46,44,47) 107.9927 calculate D2E/DX2 analytically ! ! D1 D(38,1,2,3) 13.0067 calculate D2E/DX2 analytically ! ! D2 D(38,1,2,7) -170.6161 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) 136.129 calculate D2E/DX2 analytically ! ! D4 D(42,1,2,7) -47.4938 calculate D2E/DX2 analytically ! ! D5 D(53,1,2,3) -104.509 calculate D2E/DX2 analytically ! ! D6 D(53,1,2,7) 71.8681 calculate D2E/DX2 analytically ! ! D7 D(2,1,38,29) -44.8524 calculate D2E/DX2 analytically ! ! D8 D(2,1,38,39) -175.1922 calculate D2E/DX2 analytically ! ! D9 D(2,1,38,52) 69.2324 calculate D2E/DX2 analytically ! ! D10 D(42,1,38,29) -172.1884 calculate D2E/DX2 analytically ! ! D11 D(42,1,38,39) 57.4717 calculate D2E/DX2 analytically ! ! D12 D(42,1,38,52) -58.1036 calculate D2E/DX2 analytically ! ! D13 D(53,1,38,29) 72.1888 calculate D2E/DX2 analytically ! ! D14 D(53,1,38,39) -58.151 calculate D2E/DX2 analytically ! ! D15 D(53,1,38,52) -173.7264 calculate D2E/DX2 analytically ! ! D16 D(2,1,42,41) -150.8302 calculate D2E/DX2 analytically ! ! D17 D(2,1,42,43) 30.9355 calculate D2E/DX2 analytically ! ! D18 D(38,1,42,41) -26.6704 calculate D2E/DX2 analytically ! ! D19 D(38,1,42,43) 155.0952 calculate D2E/DX2 analytically ! ! D20 D(53,1,42,41) 89.6443 calculate D2E/DX2 analytically ! ! D21 D(53,1,42,43) -88.59 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -177.8936 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,28) 2.122 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 5.4724 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,28) -174.512 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) 178.2096 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) -2.792 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) -5.2801 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) 173.7183 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -2.1839 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,27) 178.9625 calculate D2E/DX2 analytically ! ! D32 D(28,3,4,5) 177.8016 calculate D2E/DX2 analytically ! ! D33 D(28,3,4,27) -1.0519 calculate D2E/DX2 analytically ! ! D34 D(2,3,28,29) 16.7929 calculate D2E/DX2 analytically ! ! D35 D(4,3,28,29) -163.1925 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -1.5679 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,11) 177.5239 calculate D2E/DX2 analytically ! ! D38 D(27,4,5,6) 177.2498 calculate D2E/DX2 analytically ! ! D39 D(27,4,5,11) -3.6584 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) 1.7625 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,10) -177.3582 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,7) -177.3337 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,10) 3.5456 calculate D2E/DX2 analytically ! ! D44 D(4,5,11,12) -94.0619 calculate D2E/DX2 analytically ! ! D45 D(4,5,11,25) 27.6684 calculate D2E/DX2 analytically ! ! D46 D(4,5,11,26) 144.2481 calculate D2E/DX2 analytically ! ! D47 D(6,5,11,12) 85.0109 calculate D2E/DX2 analytically ! ! D48 D(6,5,11,25) -153.2589 calculate D2E/DX2 analytically ! ! D49 D(6,5,11,26) -36.6791 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,2) 1.7881 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,8) -177.1792 calculate D2E/DX2 analytically ! ! D52 D(10,6,7,2) -179.0861 calculate D2E/DX2 analytically ! ! D53 D(10,6,7,8) 1.9467 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,9) -179.8514 calculate D2E/DX2 analytically ! ! D55 D(6,7,8,9) -0.837 calculate D2E/DX2 analytically ! ! D56 D(5,11,12,13) -179.8097 calculate D2E/DX2 analytically ! ! D57 D(5,11,12,23) -57.4942 calculate D2E/DX2 analytically ! ! D58 D(5,11,12,24) 57.7913 calculate D2E/DX2 analytically ! ! D59 D(25,11,12,13) 58.1558 calculate D2E/DX2 analytically ! ! D60 D(25,11,12,23) -179.5287 calculate D2E/DX2 analytically ! ! D61 D(25,11,12,24) -64.2432 calculate D2E/DX2 analytically ! ! D62 D(26,11,12,13) -57.6521 calculate D2E/DX2 analytically ! ! D63 D(26,11,12,23) 64.6634 calculate D2E/DX2 analytically ! ! D64 D(26,11,12,24) 179.9489 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,14) 179.6811 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,21) -58.1287 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,22) 57.5018 calculate D2E/DX2 analytically ! ! D68 D(23,12,13,14) 57.6967 calculate D2E/DX2 analytically ! ! D69 D(23,12,13,21) 179.8869 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,22) -64.4827 calculate D2E/DX2 analytically ! ! D71 D(24,12,13,14) -58.3675 calculate D2E/DX2 analytically ! ! D72 D(24,12,13,21) 63.8227 calculate D2E/DX2 analytically ! ! D73 D(24,12,13,22) 179.4532 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) -179.914 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,19) -57.6696 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 57.8052 calculate D2E/DX2 analytically ! ! D77 D(21,13,14,15) 57.8109 calculate D2E/DX2 analytically ! ! D78 D(21,13,14,19) -179.9447 calculate D2E/DX2 analytically ! ! D79 D(21,13,14,20) -64.4699 calculate D2E/DX2 analytically ! ! D80 D(22,13,14,15) -57.6401 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,19) 64.6043 calculate D2E/DX2 analytically ! ! D82 D(22,13,14,20) -179.9209 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,16) 179.9273 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,17) -59.9449 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,18) 59.7879 calculate D2E/DX2 analytically ! ! D86 D(19,14,15,16) 57.8344 calculate D2E/DX2 analytically ! ! D87 D(19,14,15,17) 177.9623 calculate D2E/DX2 analytically ! ! D88 D(19,14,15,18) -62.305 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,16) -57.9532 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,17) 62.1747 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,18) -178.0926 calculate D2E/DX2 analytically ! ! D92 D(3,28,29,30) -166.1458 calculate D2E/DX2 analytically ! ! D93 D(3,28,29,34) 76.3562 calculate D2E/DX2 analytically ! ! D94 D(3,28,29,38) -47.4821 calculate D2E/DX2 analytically ! ! D95 D(28,29,30,31) -172.5874 calculate D2E/DX2 analytically ! ! D96 D(28,29,30,32) -52.9698 calculate D2E/DX2 analytically ! ! D97 D(28,29,30,33) 66.3127 calculate D2E/DX2 analytically ! ! D98 D(34,29,30,31) -56.3468 calculate D2E/DX2 analytically ! ! D99 D(34,29,30,32) 63.2708 calculate D2E/DX2 analytically ! ! D100 D(34,29,30,33) -177.4467 calculate D2E/DX2 analytically ! ! D101 D(38,29,30,31) 72.4461 calculate D2E/DX2 analytically ! ! D102 D(38,29,30,32) -167.9363 calculate D2E/DX2 analytically ! ! D103 D(38,29,30,33) -48.6539 calculate D2E/DX2 analytically ! ! D104 D(28,29,34,35) -179.5457 calculate D2E/DX2 analytically ! ! D105 D(28,29,34,36) -58.844 calculate D2E/DX2 analytically ! ! D106 D(28,29,34,37) 60.8892 calculate D2E/DX2 analytically ! ! D107 D(30,29,34,35) 67.5786 calculate D2E/DX2 analytically ! ! D108 D(30,29,34,36) -171.7197 calculate D2E/DX2 analytically ! ! D109 D(30,29,34,37) -51.9865 calculate D2E/DX2 analytically ! ! D110 D(38,29,34,35) -60.1292 calculate D2E/DX2 analytically ! ! D111 D(38,29,34,36) 60.5725 calculate D2E/DX2 analytically ! ! D112 D(38,29,34,37) -179.6943 calculate D2E/DX2 analytically ! ! D113 D(28,29,38,1) 61.789 calculate D2E/DX2 analytically ! ! D114 D(28,29,38,39) -172.331 calculate D2E/DX2 analytically ! ! D115 D(28,29,38,52) -53.513 calculate D2E/DX2 analytically ! ! D116 D(30,29,38,1) 174.5578 calculate D2E/DX2 analytically ! ! D117 D(30,29,38,39) -59.5622 calculate D2E/DX2 analytically ! ! D118 D(30,29,38,52) 59.2558 calculate D2E/DX2 analytically ! ! D119 D(34,29,38,1) -58.6108 calculate D2E/DX2 analytically ! ! D120 D(34,29,38,39) 67.2692 calculate D2E/DX2 analytically ! ! D121 D(34,29,38,52) -173.9128 calculate D2E/DX2 analytically ! ! D122 D(1,38,39,40) -65.0702 calculate D2E/DX2 analytically ! ! D123 D(1,38,39,50) 55.5546 calculate D2E/DX2 analytically ! ! D124 D(1,38,39,51) 173.5116 calculate D2E/DX2 analytically ! ! D125 D(29,38,39,40) 167.4834 calculate D2E/DX2 analytically ! ! D126 D(29,38,39,50) -71.8918 calculate D2E/DX2 analytically ! ! D127 D(29,38,39,51) 46.0652 calculate D2E/DX2 analytically ! ! D128 D(52,38,39,40) 50.0856 calculate D2E/DX2 analytically ! ! D129 D(52,38,39,50) 170.7104 calculate D2E/DX2 analytically ! ! D130 D(52,38,39,51) -71.3326 calculate D2E/DX2 analytically ! ! D131 D(38,39,40,41) 38.4134 calculate D2E/DX2 analytically ! ! D132 D(38,39,40,48) -83.2341 calculate D2E/DX2 analytically ! ! D133 D(38,39,40,49) 161.7231 calculate D2E/DX2 analytically ! ! D134 D(50,39,40,41) -82.0631 calculate D2E/DX2 analytically ! ! D135 D(50,39,40,48) 156.2894 calculate D2E/DX2 analytically ! ! D136 D(50,39,40,49) 41.2466 calculate D2E/DX2 analytically ! ! D137 D(51,39,40,41) 161.1044 calculate D2E/DX2 analytically ! ! D138 D(51,39,40,48) 39.4569 calculate D2E/DX2 analytically ! ! D139 D(51,39,40,49) -75.586 calculate D2E/DX2 analytically ! ! D140 D(39,40,41,42) -6.7714 calculate D2E/DX2 analytically ! ! D141 D(39,40,41,44) 174.0219 calculate D2E/DX2 analytically ! ! D142 D(48,40,41,42) 115.5093 calculate D2E/DX2 analytically ! ! D143 D(48,40,41,44) -63.6973 calculate D2E/DX2 analytically ! ! D144 D(49,40,41,42) -130.2641 calculate D2E/DX2 analytically ! ! D145 D(49,40,41,44) 50.5293 calculate D2E/DX2 analytically ! ! D146 D(40,41,42,1) 1.0336 calculate D2E/DX2 analytically ! ! D147 D(40,41,42,43) 179.2305 calculate D2E/DX2 analytically ! ! D148 D(44,41,42,1) -179.8078 calculate D2E/DX2 analytically ! ! D149 D(44,41,42,43) -1.6109 calculate D2E/DX2 analytically ! ! D150 D(40,41,44,45) -60.9548 calculate D2E/DX2 analytically ! ! D151 D(40,41,44,46) 57.461 calculate D2E/DX2 analytically ! ! D152 D(40,41,44,47) 178.1914 calculate D2E/DX2 analytically ! ! D153 D(42,41,44,45) 119.8329 calculate D2E/DX2 analytically ! ! D154 D(42,41,44,46) -121.7513 calculate D2E/DX2 analytically ! ! D155 D(42,41,44,47) -1.021 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 Stoichiometry C21H30O2 Framework group C1[X(C21H30O2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253164 -0.406094 0.498447 2 6 0 -0.755653 -0.179386 0.664135 3 6 0 -0.167375 1.015805 0.214285 4 6 0 1.212467 1.244679 0.308775 5 6 0 2.047855 0.300983 0.899701 6 6 0 1.472819 -0.862911 1.425170 7 6 0 0.099216 -1.083423 1.322728 8 8 0 -0.474003 -2.197863 1.888882 9 1 0 0.227828 -2.722137 2.304729 10 1 0 2.096955 -1.598721 1.931679 11 6 0 3.545477 0.512665 0.957313 12 6 0 4.291270 -0.147906 -0.219825 13 6 0 5.809784 0.058079 -0.166256 14 6 0 6.556167 -0.604311 -1.331653 15 6 0 8.073165 -0.398158 -1.273624 16 1 0 8.576131 -0.883707 -2.117787 17 1 0 8.329944 0.668072 -1.301749 18 1 0 8.494959 -0.814525 -0.350375 19 1 0 6.332806 -1.680723 -1.338624 20 1 0 6.168363 -0.208339 -2.280922 21 1 0 6.032118 1.135774 -0.159255 22 1 0 6.198791 -0.337100 0.784448 23 1 0 4.064912 -1.223381 -0.229015 24 1 0 3.895492 0.253609 -1.162843 25 1 0 3.764806 1.588240 0.961465 26 1 0 3.941009 0.110119 1.900058 27 1 0 1.603764 2.182689 -0.073454 28 8 0 -0.886465 2.036224 -0.343539 29 6 0 -2.329625 2.060452 -0.152161 30 6 0 -2.806598 3.090228 -1.178490 31 1 0 -3.872037 3.307732 -1.056726 32 1 0 -2.249320 4.023130 -1.046744 33 1 0 -2.635441 2.730940 -2.198732 34 6 0 -2.630120 2.542502 1.273738 35 1 0 -3.710264 2.565416 1.455840 36 1 0 -2.169788 1.893697 2.024325 37 1 0 -2.236556 3.554333 1.415550 38 6 0 -2.848565 0.644637 -0.462974 39 6 0 -4.371359 0.457733 -0.508156 40 6 0 -4.711771 -0.909192 -1.129008 41 6 0 -3.765392 -2.017492 -0.715831 42 6 0 -2.659132 -1.787781 0.004727 43 1 0 -2.022930 -2.620382 0.283897 44 6 0 -4.136374 -3.402229 -1.183484 45 1 0 -5.112661 -3.710815 -0.783091 46 1 0 -4.223940 -3.441898 -2.278913 47 1 0 -3.393891 -4.145603 -0.876505 48 1 0 -4.699696 -0.830395 -2.228324 49 1 0 -5.744100 -1.190767 -0.873849 50 1 0 -4.778591 0.514911 0.510396 51 1 0 -4.856528 1.251100 -1.087615 52 1 0 -2.458159 0.415520 -1.465831 53 1 0 -2.718787 -0.266961 1.489875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4378111 0.1114415 0.1000704 Standard basis: 6-31G(d) (6D, 7F) There are 405 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 764 primitive gaussians, 405 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 1954.4280975061 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.29D-04 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/379420/Gau-3981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -968.759262097 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 405 NOA= 86 NOB= 86 NVA= 319 NVB= 319 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 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=11111111111111111111111111111111111111111111111111 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 2.30D+02 6.38D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 3.42D+01 1.34D+00. 159 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 2.43D-01 5.10D-02. 159 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 7.10D-04 2.10D-03. 159 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 7.10D-07 5.34D-05. 84 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 5.43D-10 1.40D-06. 6 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 3.99D-13 5.58D-08. 2 vectors produced by pass 7 Test12= 2.74D-14 1.00D-09 XBig12= 5.49D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 887 with 162 vectors. Isotropic polarizability for W= 0.000000 228.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17442 -19.15730 -10.24371 -10.24160 -10.23461 Alpha occ. eigenvalues -- -10.18993 -10.18732 -10.18305 -10.18132 -10.18093 Alpha occ. eigenvalues -- -10.18066 -10.17975 -10.17829 -10.17677 -10.17641 Alpha occ. eigenvalues -- -10.17527 -10.17329 -10.17320 -10.17243 -10.17210 Alpha occ. eigenvalues -- -10.17052 -10.16460 -10.16364 -1.05381 -1.04607 Alpha occ. eigenvalues -- -0.84524 -0.84040 -0.80170 -0.79208 -0.77602 Alpha occ. eigenvalues -- -0.74712 -0.74252 -0.71665 -0.70889 -0.68931 Alpha occ. eigenvalues -- -0.67237 -0.66934 -0.62403 -0.61576 -0.60832 Alpha occ. eigenvalues -- -0.59348 -0.57908 -0.57215 -0.53598 -0.51636 Alpha occ. eigenvalues -- -0.50799 -0.49085 -0.47926 -0.47165 -0.46544 Alpha occ. eigenvalues -- -0.45400 -0.44400 -0.43432 -0.42878 -0.42480 Alpha occ. eigenvalues -- -0.42011 -0.41693 -0.41214 -0.40663 -0.40270 Alpha occ. eigenvalues -- -0.39524 -0.39270 -0.38924 -0.38272 -0.38070 Alpha occ. eigenvalues -- -0.37371 -0.36709 -0.36203 -0.35938 -0.35592 Alpha occ. eigenvalues -- -0.35440 -0.35311 -0.34887 -0.33918 -0.33460 Alpha occ. eigenvalues -- -0.32912 -0.32423 -0.31863 -0.31769 -0.31308 Alpha occ. eigenvalues -- -0.29680 -0.28425 -0.27842 -0.22410 -0.21134 Alpha occ. eigenvalues -- -0.20108 Alpha virt. eigenvalues -- 0.01195 0.02717 0.03808 0.07041 0.08785 Alpha virt. eigenvalues -- 0.09331 0.10512 0.10879 0.11557 0.11829 Alpha virt. eigenvalues -- 0.12221 0.13017 0.13391 0.14092 0.14169 Alpha virt. eigenvalues -- 0.14882 0.15366 0.15626 0.16368 0.16479 Alpha virt. eigenvalues -- 0.16916 0.17517 0.17828 0.18247 0.18603 Alpha virt. eigenvalues -- 0.18638 0.19212 0.19354 0.19680 0.19969 Alpha virt. eigenvalues -- 0.20330 0.20707 0.21295 0.21774 0.22093 Alpha virt. eigenvalues -- 0.22769 0.22997 0.23422 0.24657 0.25037 Alpha virt. eigenvalues -- 0.25688 0.25839 0.26432 0.26757 0.28130 Alpha virt. eigenvalues -- 0.29404 0.29626 0.29918 0.30442 0.31581 Alpha virt. eigenvalues -- 0.32398 0.35558 0.36581 0.38215 0.41938 Alpha virt. eigenvalues -- 0.42657 0.44711 0.48587 0.49297 0.49680 Alpha virt. eigenvalues -- 0.50525 0.50699 0.51471 0.52965 0.53602 Alpha virt. eigenvalues -- 0.53788 0.54163 0.54986 0.55510 0.56065 Alpha virt. eigenvalues -- 0.56412 0.56799 0.57755 0.58653 0.59405 Alpha virt. eigenvalues -- 0.59867 0.60262 0.60916 0.61168 0.62026 Alpha virt. eigenvalues -- 0.62329 0.62759 0.64020 0.64722 0.65326 Alpha virt. eigenvalues -- 0.66318 0.67422 0.67831 0.68495 0.69413 Alpha virt. eigenvalues -- 0.69965 0.70515 0.72241 0.72619 0.73272 Alpha virt. eigenvalues -- 0.73813 0.75029 0.75632 0.76194 0.76578 Alpha virt. eigenvalues -- 0.77480 0.78550 0.79071 0.80048 0.81242 Alpha virt. eigenvalues -- 0.81745 0.82447 0.82666 0.83603 0.84520 Alpha virt. eigenvalues -- 0.85108 0.86100 0.86252 0.86521 0.87178 Alpha virt. eigenvalues -- 0.87362 0.88721 0.89082 0.89722 0.89956 Alpha virt. eigenvalues -- 0.90774 0.91055 0.91299 0.91543 0.91888 Alpha virt. eigenvalues -- 0.92785 0.93299 0.93417 0.93636 0.93925 Alpha virt. eigenvalues -- 0.95216 0.95339 0.95580 0.95832 0.96753 Alpha virt. eigenvalues -- 0.96868 0.97023 0.97790 0.98375 0.98512 Alpha virt. eigenvalues -- 0.98701 0.99143 0.99576 1.01599 1.02238 Alpha virt. eigenvalues -- 1.03499 1.04527 1.06275 1.07469 1.09167 Alpha virt. eigenvalues -- 1.10784 1.12504 1.14042 1.17697 1.19080 Alpha virt. eigenvalues -- 1.19737 1.21141 1.22628 1.24244 1.25888 Alpha virt. eigenvalues -- 1.27323 1.28617 1.30214 1.32196 1.33194 Alpha virt. eigenvalues -- 1.34149 1.35800 1.37217 1.39261 1.40639 Alpha virt. eigenvalues -- 1.42002 1.42553 1.43740 1.43774 1.46511 Alpha virt. eigenvalues -- 1.48380 1.49526 1.50295 1.51123 1.55022 Alpha virt. eigenvalues -- 1.56847 1.57516 1.59272 1.61935 1.62642 Alpha virt. eigenvalues -- 1.64352 1.68278 1.69461 1.70337 1.72701 Alpha virt. eigenvalues -- 1.74065 1.75389 1.76608 1.77448 1.77873 Alpha virt. eigenvalues -- 1.79375 1.80025 1.80803 1.82147 1.83318 Alpha virt. eigenvalues -- 1.83978 1.84368 1.86154 1.86582 1.87395 Alpha virt. eigenvalues -- 1.89758 1.90471 1.91068 1.91358 1.91705 Alpha virt. eigenvalues -- 1.92103 1.93412 1.93776 1.93998 1.95134 Alpha virt. eigenvalues -- 1.95656 1.95724 1.96413 1.98222 1.98987 Alpha virt. eigenvalues -- 1.99725 2.00157 2.00910 2.01276 2.03076 Alpha virt. eigenvalues -- 2.03353 2.05405 2.06497 2.08008 2.09725 Alpha virt. eigenvalues -- 2.11403 2.12290 2.12450 2.14441 2.14786 Alpha virt. eigenvalues -- 2.15481 2.18656 2.19257 2.20281 2.22151 Alpha virt. eigenvalues -- 2.23158 2.23567 2.24966 2.26346 2.28064 Alpha virt. eigenvalues -- 2.28291 2.28960 2.29526 2.30226 2.31952 Alpha virt. eigenvalues -- 2.34270 2.35153 2.37003 2.38114 2.39445 Alpha virt. eigenvalues -- 2.40271 2.41157 2.41942 2.42380 2.44146 Alpha virt. eigenvalues -- 2.44632 2.45115 2.46313 2.47673 2.48619 Alpha virt. eigenvalues -- 2.50438 2.51107 2.52726 2.53477 2.57353 Alpha virt. eigenvalues -- 2.58103 2.61338 2.61942 2.62669 2.65408 Alpha virt. eigenvalues -- 2.67257 2.70230 2.70969 2.73687 2.74815 Alpha virt. eigenvalues -- 2.75609 2.78722 2.81025 2.82313 2.83132 Alpha virt. eigenvalues -- 2.86177 2.89211 2.91771 2.93141 2.98609 Alpha virt. eigenvalues -- 3.02692 3.06874 3.08356 3.12243 3.27668 Alpha virt. eigenvalues -- 3.45519 3.98735 4.09162 4.11788 4.14344 Alpha virt. eigenvalues -- 4.16614 4.19148 4.21630 4.23385 4.25225 Alpha virt. eigenvalues -- 4.29585 4.32224 4.33102 4.34612 4.41590 Alpha virt. eigenvalues -- 4.44639 4.47628 4.51534 4.54555 4.56837 Alpha virt. eigenvalues -- 4.59976 4.68801 4.78524 4.85204 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.192945 2 C 0.067208 3 C 0.332785 4 C -0.262073 5 C 0.180899 6 C -0.261868 7 C 0.292261 8 O -0.652112 9 H 0.407487 10 H 0.100941 11 C -0.352087 12 C -0.247909 13 C -0.244668 14 C -0.246781 15 C -0.441423 16 H 0.141641 17 H 0.141424 18 H 0.140397 19 H 0.129938 20 H 0.132086 21 H 0.127528 22 H 0.124908 23 H 0.131994 24 H 0.138388 25 H 0.140553 26 H 0.134920 27 H 0.121826 28 O -0.567231 29 C 0.306850 30 C -0.463854 31 H 0.145570 32 H 0.156335 33 H 0.151303 34 C -0.466001 35 H 0.145703 36 H 0.161850 37 H 0.152881 38 C -0.120231 39 C -0.279348 40 C -0.328321 41 C 0.179931 42 C -0.179935 43 H 0.143423 44 C -0.511191 45 H 0.146498 46 H 0.146967 47 H 0.152076 48 H 0.141410 49 H 0.138458 50 H 0.137134 51 H 0.134007 52 H 0.138156 53 H 0.152244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040700 2 C 0.067208 3 C 0.332785 4 C -0.140247 5 C 0.180899 6 C -0.160927 7 C 0.292261 8 O -0.244625 11 C -0.076615 12 C 0.022472 13 C 0.007767 14 C 0.015243 15 C -0.017962 28 O -0.567231 29 C 0.306850 30 C -0.010647 34 C -0.005567 38 C 0.017924 39 C -0.008207 40 C -0.048452 41 C 0.179931 42 C -0.036512 44 C -0.065650 APT charges: 1 1 C 0.170075 2 C -0.210410 3 C 0.667565 4 C -0.296298 5 C 0.216654 6 C -0.291003 7 C 0.615935 8 O -0.677012 9 H 0.264752 10 H -0.000868 11 C 0.131233 12 C 0.084210 13 C 0.122823 14 C 0.119650 15 C 0.093022 16 H -0.052638 17 H -0.030680 18 H -0.031700 19 H -0.056379 20 H -0.055057 21 H -0.056335 22 H -0.058755 23 H -0.041212 24 H -0.037716 25 H -0.046797 26 H -0.058279 27 H 0.031287 28 O -0.929288 29 C 0.617893 30 C 0.006001 31 H -0.013422 32 H -0.005201 33 H -0.009723 34 C -0.039689 35 H -0.009377 36 H 0.005870 37 H -0.011670 38 C -0.012968 39 C 0.105072 40 C 0.115959 41 C 0.070443 42 C -0.072258 43 H 0.037835 44 C 0.086388 45 H -0.051209 46 H -0.043670 47 H -0.016448 48 H -0.055422 49 H -0.060194 50 H -0.039248 51 H -0.051151 52 H -0.042731 53 H -0.097860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072215 2 C -0.210410 3 C 0.667565 4 C -0.265012 5 C 0.216654 6 C -0.291871 7 C 0.615935 8 O -0.412260 11 C 0.026157 12 C 0.005282 13 C 0.007733 14 C 0.008214 15 C -0.021996 28 O -0.929288 29 C 0.617893 30 C -0.022345 34 C -0.054865 38 C -0.055699 39 C 0.014673 40 C 0.000343 41 C 0.070443 42 C -0.034422 44 C -0.024938 Electronic spatial extent (au): = 11414.2102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1981 Y= -0.6242 Z= 0.5736 Tot= 0.8705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.7621 YY= -135.4945 ZZ= -138.9047 XY= -5.3853 XZ= 4.0688 YZ= -3.3005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2917 YY= -0.4408 ZZ= -3.8509 XY= -5.3853 XZ= 4.0688 YZ= -3.3005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.8971 YYY= -13.0354 ZZZ= 6.4899 XYY= 3.1709 XXY= 8.7956 XXZ= -3.5599 XZZ= 1.8014 YZZ= -11.5407 YYZ= 14.3866 XYZ= -12.7570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12217.4072 YYYY= -2366.5711 ZZZZ= -1025.5310 XXXY= -23.0301 XXXZ= 35.8300 YYYX= -36.0327 YYYZ= -64.3204 ZZZX= 15.1342 ZZZY= -55.5113 XXYY= -2400.5696 XXZZ= -2192.5846 YYZZ= -553.7570 XXYZ= -7.5854 YYXZ= 22.5309 ZZXY= -27.0059 N-N= 1.954428097506D+03 E-N=-6.156510927914D+03 KE= 9.594372475744D+02 Exact polarizability: 298.206 4.337 219.644 20.824 -10.718 168.901 Approx polarizability: 368.614 7.310 329.705 31.162 -36.490 266.119 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 --- -9.3455 -2.6467 -0.0009 0.0002 0.0007 4.6344 Low frequencies --- 15.5726 24.9132 45.1192 Diagonal vibrational polarizability: 14.8469666 18.5384317 35.9362800 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 -- 15.3858 24.8606 45.1036 Red. masses -- 3.5494 4.2685 1.7005 Frc consts -- 0.0005 0.0016 0.0020 IR Inten -- 0.0244 0.1527 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.03 0.04 0.00 -0.04 -0.07 0.00 0.00 0.00 3 6 0.03 -0.05 0.02 0.01 -0.05 -0.07 0.00 0.00 0.00 4 6 0.03 -0.08 0.05 0.01 -0.05 -0.08 0.00 0.01 0.00 5 6 0.00 -0.09 0.08 0.01 -0.06 -0.08 0.00 0.01 -0.01 6 6 -0.04 -0.06 0.09 0.00 -0.06 -0.09 0.00 0.01 -0.01 7 6 -0.04 -0.03 0.07 0.00 -0.05 -0.08 0.01 0.00 -0.01 8 8 -0.08 -0.01 0.08 0.00 -0.05 -0.08 0.01 0.00 -0.01 9 1 -0.10 -0.02 0.10 0.00 -0.06 -0.09 0.01 0.00 -0.01 10 1 -0.07 -0.07 0.11 0.00 -0.06 -0.09 0.01 0.01 -0.01 11 6 0.00 -0.12 0.10 0.00 -0.04 -0.04 0.00 0.01 0.00 12 6 -0.02 0.02 0.00 0.06 0.00 -0.02 -0.01 0.11 -0.07 13 6 -0.02 0.01 0.00 0.05 0.05 0.05 0.01 -0.03 0.02 14 6 -0.05 0.16 -0.11 0.13 0.09 0.08 -0.01 0.10 -0.06 15 6 -0.05 0.16 -0.12 0.12 0.15 0.16 0.02 -0.14 0.09 16 1 -0.06 0.27 -0.19 0.18 0.18 0.17 0.00 -0.03 0.02 17 1 -0.05 0.16 0.01 0.08 0.16 0.18 0.18 -0.18 0.34 18 1 -0.02 0.05 -0.18 0.09 0.15 0.17 -0.11 -0.41 0.03 19 1 -0.04 0.16 -0.24 0.17 0.08 0.05 -0.17 0.13 -0.30 20 1 -0.07 0.28 -0.05 0.16 0.09 0.07 0.11 0.35 -0.01 21 1 -0.02 0.01 0.13 0.01 0.05 0.08 0.11 -0.05 0.22 22 1 0.00 -0.11 -0.06 0.02 0.05 0.06 -0.07 -0.23 -0.03 23 1 -0.02 0.02 -0.12 0.10 -0.01 -0.04 -0.10 0.13 -0.22 24 1 -0.04 0.13 0.06 0.09 0.00 -0.03 0.06 0.27 -0.03 25 1 0.02 -0.12 0.23 -0.02 -0.03 -0.01 0.01 0.01 0.10 26 1 0.00 -0.24 0.04 -0.02 -0.04 -0.03 0.01 -0.08 -0.04 27 1 0.06 -0.09 0.04 0.01 -0.05 -0.07 -0.01 0.01 0.00 28 8 0.06 -0.04 -0.01 0.01 -0.04 -0.07 -0.01 0.00 0.00 29 6 0.06 -0.01 -0.05 0.02 -0.01 -0.02 -0.01 0.00 0.00 30 6 0.11 -0.02 -0.08 0.01 -0.01 -0.01 -0.01 -0.01 0.00 31 1 0.11 0.01 -0.12 0.02 0.01 0.02 -0.01 -0.01 0.00 32 1 0.13 -0.03 -0.09 0.03 -0.02 -0.04 -0.01 0.00 0.00 33 1 0.13 -0.05 -0.07 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 34 6 0.04 0.03 -0.07 0.08 0.01 -0.02 0.00 0.00 0.00 35 1 0.03 0.06 -0.10 0.09 0.04 0.02 0.00 -0.01 0.00 36 1 0.00 0.04 -0.04 0.09 0.00 -0.03 0.00 0.00 0.00 37 1 0.06 0.03 -0.08 0.11 0.00 -0.04 -0.01 0.00 0.00 38 6 0.04 0.00 -0.03 -0.03 0.00 0.01 0.00 -0.01 0.00 39 6 0.03 0.03 -0.06 -0.04 0.04 0.09 0.00 -0.01 0.01 40 6 0.02 0.03 -0.04 -0.11 0.05 0.12 0.00 -0.01 0.01 41 6 -0.02 0.01 0.01 -0.11 0.02 0.07 0.00 -0.01 0.01 42 6 -0.03 0.00 0.03 -0.07 0.00 0.01 0.01 0.00 0.00 43 1 -0.06 0.00 0.07 -0.07 -0.02 -0.02 0.01 0.00 0.00 44 6 -0.04 0.01 0.04 -0.18 0.03 0.11 0.00 -0.01 0.01 45 1 -0.06 0.05 0.02 -0.16 0.06 0.17 0.01 -0.01 0.02 46 1 -0.01 -0.02 0.03 -0.25 0.03 0.11 0.00 -0.01 0.02 47 1 -0.07 0.00 0.08 -0.18 0.01 0.06 0.01 -0.01 0.01 48 1 0.05 0.00 -0.04 -0.16 0.04 0.12 -0.01 -0.01 0.01 49 1 0.00 0.06 -0.07 -0.10 0.08 0.18 0.00 -0.01 0.02 50 1 0.01 0.06 -0.08 0.02 0.06 0.11 0.00 -0.01 0.01 51 1 0.07 0.03 -0.09 -0.04 0.05 0.11 -0.01 -0.01 0.01 52 1 0.06 -0.03 -0.01 -0.08 -0.01 -0.01 -0.01 0.00 0.00 53 1 -0.03 0.04 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 4 5 6 A A A Frequencies -- 62.2529 69.3027 88.8608 Red. masses -- 3.5112 4.1518 3.1586 Frc consts -- 0.0080 0.0117 0.0147 IR Inten -- 0.5051 0.0941 0.8630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.05 0.03 0.07 0.01 -0.01 -0.06 2 6 0.00 0.00 -0.02 -0.05 0.03 0.06 0.01 -0.01 -0.06 3 6 0.01 -0.03 -0.08 -0.03 -0.01 0.00 0.02 -0.01 -0.08 4 6 0.01 -0.03 -0.07 -0.01 -0.06 -0.10 0.01 0.00 -0.05 5 6 -0.01 0.00 0.01 -0.02 -0.07 -0.11 0.00 0.03 0.01 6 6 -0.02 0.04 0.08 -0.03 -0.02 -0.02 -0.01 0.04 0.04 7 6 -0.02 0.04 0.07 -0.05 0.03 0.06 0.00 0.03 0.00 8 8 -0.06 0.09 0.12 -0.07 0.09 0.16 -0.02 0.05 0.03 9 1 -0.09 0.10 0.18 -0.07 0.08 0.15 -0.03 0.07 0.08 10 1 -0.04 0.07 0.15 -0.04 -0.02 -0.01 -0.02 0.07 0.09 11 6 -0.01 -0.01 0.02 -0.01 -0.10 -0.15 0.00 0.04 0.04 12 6 -0.01 -0.01 0.02 0.01 -0.09 -0.14 0.00 0.04 0.04 13 6 -0.01 -0.01 0.02 0.01 -0.05 -0.06 0.00 0.03 0.02 14 6 -0.02 0.01 0.00 0.12 0.02 -0.03 -0.04 0.00 0.02 15 6 -0.02 0.01 -0.01 0.11 0.08 0.12 -0.03 -0.03 -0.03 16 1 -0.02 0.03 -0.02 0.21 0.13 0.15 -0.07 -0.05 -0.04 17 1 -0.02 0.01 0.02 0.06 0.09 0.18 -0.01 -0.03 -0.05 18 1 -0.01 -0.01 -0.02 0.04 0.07 0.14 -0.01 -0.02 -0.04 19 1 -0.02 0.01 -0.02 0.17 0.01 -0.08 -0.06 0.01 0.04 20 1 -0.02 0.03 0.01 0.19 0.03 -0.05 -0.06 -0.01 0.02 21 1 -0.01 -0.01 0.04 -0.03 -0.04 -0.02 0.01 0.03 0.01 22 1 -0.01 -0.03 0.01 -0.04 -0.05 -0.05 0.01 0.04 0.02 23 1 -0.01 -0.01 0.01 0.03 -0.09 -0.16 -0.01 0.04 0.04 24 1 -0.01 0.00 0.02 0.04 -0.08 -0.15 -0.01 0.04 0.04 25 1 0.00 -0.01 0.03 0.00 -0.10 -0.15 -0.01 0.04 0.05 26 1 -0.01 -0.02 0.02 -0.01 -0.09 -0.15 -0.01 0.03 0.04 27 1 0.03 -0.06 -0.12 0.00 -0.09 -0.15 0.02 -0.01 -0.06 28 8 0.01 -0.06 -0.13 -0.03 0.02 0.03 0.01 -0.03 -0.09 29 6 0.02 -0.02 -0.01 -0.03 0.02 0.05 0.03 -0.02 0.02 30 6 -0.04 -0.01 0.02 -0.04 0.03 0.07 -0.06 0.08 0.16 31 1 -0.03 0.00 0.10 -0.04 0.04 0.11 -0.04 0.08 0.29 32 1 -0.02 -0.02 -0.01 -0.03 0.03 0.08 -0.02 0.05 0.19 33 1 -0.11 -0.01 0.01 -0.07 0.05 0.07 -0.17 0.17 0.11 34 6 0.14 -0.01 0.01 -0.02 -0.01 0.06 0.15 -0.14 0.09 35 1 0.16 0.01 0.09 -0.01 -0.05 0.08 0.16 -0.24 0.21 36 1 0.18 -0.03 -0.03 0.02 0.00 0.05 0.28 -0.15 0.00 37 1 0.18 -0.02 -0.02 -0.05 0.01 0.06 0.08 -0.12 0.12 38 6 -0.03 -0.01 0.03 -0.01 0.02 0.03 0.02 0.00 -0.05 39 6 -0.04 -0.01 0.14 -0.01 -0.01 -0.07 0.02 0.00 -0.11 40 6 -0.07 0.00 0.13 0.07 0.00 -0.12 0.04 0.00 -0.11 41 6 0.02 0.01 -0.05 0.04 0.01 -0.02 -0.02 -0.02 -0.01 42 6 0.06 -0.01 -0.10 -0.03 0.02 0.08 -0.02 -0.02 -0.02 43 1 0.13 0.00 -0.23 -0.05 0.03 0.16 -0.06 -0.03 0.06 44 6 0.08 0.04 -0.19 0.09 0.00 -0.02 -0.11 -0.04 0.12 45 1 0.12 -0.07 -0.17 0.04 0.01 -0.13 -0.12 0.06 0.17 46 1 0.01 0.17 -0.19 0.22 -0.03 -0.03 -0.13 -0.14 0.12 47 1 0.14 0.05 -0.34 0.05 0.00 0.08 -0.14 -0.06 0.18 48 1 -0.22 0.04 0.14 0.19 0.00 -0.11 0.14 -0.02 -0.11 49 1 -0.03 -0.05 0.26 0.05 -0.02 -0.23 0.01 0.03 -0.19 50 1 0.04 -0.03 0.17 -0.08 -0.03 -0.10 -0.02 0.00 -0.12 51 1 -0.09 0.00 0.19 0.02 -0.01 -0.09 0.05 0.00 -0.13 52 1 -0.11 -0.01 0.00 0.04 0.02 0.05 0.05 0.04 -0.05 53 1 0.02 -0.08 -0.01 -0.06 0.05 0.05 0.02 0.00 -0.06 7 8 9 A A A Frequencies -- 98.0247 127.8165 132.6492 Red. masses -- 2.3718 2.3245 1.9396 Frc consts -- 0.0134 0.0224 0.0201 IR Inten -- 0.0400 0.4875 0.1544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.00 0.08 -0.01 0.01 0.04 2 6 0.00 -0.03 0.02 -0.01 -0.03 0.02 -0.01 0.00 0.00 3 6 0.01 -0.03 0.01 -0.02 -0.04 -0.02 -0.01 -0.01 -0.02 4 6 0.00 -0.03 0.02 -0.02 -0.02 -0.04 -0.01 0.00 -0.02 5 6 0.00 -0.03 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 -0.03 0.03 0.02 0.00 -0.02 0.00 0.00 -0.03 7 6 -0.01 -0.03 0.03 0.02 -0.03 -0.01 0.00 -0.01 -0.02 8 8 -0.01 -0.02 0.03 0.05 -0.05 -0.02 0.02 -0.02 -0.02 9 1 -0.02 -0.02 0.03 0.07 -0.04 -0.04 0.03 -0.01 -0.04 10 1 -0.01 -0.03 0.03 0.03 0.01 -0.02 0.01 0.00 -0.03 11 6 0.00 -0.02 0.01 -0.01 0.06 0.00 0.00 0.00 0.02 12 6 -0.03 0.15 -0.10 0.02 -0.04 0.09 -0.01 0.14 -0.06 13 6 -0.03 0.20 -0.13 0.01 0.06 0.02 0.02 -0.10 0.09 14 6 0.00 -0.04 0.03 -0.03 0.07 -0.01 0.00 -0.09 0.07 15 6 0.00 -0.08 0.07 -0.01 -0.06 -0.02 -0.02 0.06 -0.06 16 1 0.03 -0.31 0.21 -0.07 -0.02 -0.07 -0.03 0.00 -0.03 17 1 0.05 -0.10 -0.17 0.07 -0.07 0.08 -0.13 0.08 -0.22 18 1 -0.07 0.12 0.19 -0.03 -0.18 -0.06 0.10 0.22 -0.04 19 1 -0.03 -0.04 0.24 -0.11 0.08 -0.06 0.09 -0.11 0.14 20 1 0.06 -0.23 -0.07 -0.01 0.13 0.01 -0.10 -0.18 0.08 21 1 -0.05 0.21 -0.34 -0.05 0.08 -0.03 0.18 -0.13 0.22 22 1 -0.03 0.40 -0.05 0.08 0.11 0.01 -0.11 -0.26 0.08 23 1 0.02 0.14 -0.19 0.10 -0.06 0.23 -0.17 0.18 -0.30 24 1 -0.08 0.22 -0.04 -0.02 -0.20 0.04 0.12 0.40 -0.01 25 1 -0.02 -0.01 0.15 -0.06 0.07 -0.12 0.01 -0.01 0.18 26 1 0.03 -0.14 -0.06 -0.02 0.19 0.06 -0.02 -0.15 -0.03 27 1 0.01 -0.04 0.02 -0.04 -0.02 -0.05 -0.01 0.00 -0.02 28 8 0.02 -0.03 0.00 -0.01 -0.05 -0.05 -0.01 -0.01 -0.03 29 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 0.04 -0.01 -0.01 -0.02 -0.05 -0.02 -0.03 -0.02 -0.01 31 1 0.04 0.00 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.03 32 1 0.05 -0.02 -0.02 0.02 -0.06 -0.11 -0.01 -0.02 -0.05 33 1 0.04 -0.03 -0.01 -0.11 -0.11 -0.01 -0.07 -0.04 0.00 34 6 0.02 0.00 0.00 0.08 0.06 0.00 0.04 0.03 0.00 35 1 0.02 0.02 -0.01 0.09 0.07 0.05 0.04 0.03 0.03 36 1 0.01 0.00 0.00 0.12 0.10 0.00 0.07 0.05 0.00 37 1 0.04 0.00 -0.01 0.09 0.07 -0.07 0.03 0.04 -0.03 38 6 0.01 -0.01 0.01 -0.02 -0.01 0.07 -0.02 0.00 0.03 39 6 0.01 0.01 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.02 40 6 0.00 0.02 -0.01 0.05 0.05 -0.09 0.02 0.01 -0.03 41 6 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 0.01 42 6 -0.02 -0.01 0.01 -0.08 0.00 0.11 -0.03 0.01 0.06 43 1 -0.03 -0.01 0.01 -0.14 -0.02 0.19 -0.05 0.00 0.09 44 6 -0.02 0.02 -0.03 0.02 0.04 -0.07 0.04 0.01 -0.02 45 1 -0.03 0.03 -0.06 -0.10 0.10 -0.31 -0.01 0.02 -0.13 46 1 0.01 0.03 -0.04 0.30 0.04 -0.09 0.17 0.00 -0.03 47 1 -0.03 0.01 -0.02 -0.09 0.00 0.12 -0.01 0.00 0.08 48 1 0.02 0.03 -0.01 0.21 0.12 -0.08 0.09 0.03 -0.03 49 1 0.00 0.03 -0.03 0.01 0.03 -0.25 0.01 0.00 -0.09 50 1 0.00 0.00 0.00 -0.05 -0.10 0.04 -0.02 -0.05 0.02 51 1 0.02 0.02 0.01 -0.02 0.04 0.10 -0.02 0.00 0.04 52 1 0.01 -0.01 0.01 -0.02 -0.04 0.08 -0.02 -0.01 0.03 53 1 -0.01 -0.01 0.01 0.01 0.04 0.10 0.01 0.03 0.05 10 11 12 A A A Frequencies -- 151.7262 159.5804 181.4412 Red. masses -- 3.6661 3.3003 1.4770 Frc consts -- 0.0497 0.0495 0.0286 IR Inten -- 0.5824 0.0442 0.5942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 0.03 -0.06 -0.01 -0.01 0.00 -0.01 2 6 0.00 -0.03 0.00 0.04 -0.03 0.02 0.00 -0.01 0.00 3 6 -0.01 -0.03 0.01 0.01 -0.01 0.03 0.00 0.00 0.01 4 6 0.00 -0.03 -0.05 -0.01 0.05 0.05 0.00 0.01 0.01 5 6 0.03 0.00 -0.04 0.02 0.08 0.06 0.01 0.02 0.01 6 6 0.02 0.02 0.02 0.05 0.08 0.10 0.01 0.02 0.02 7 6 0.01 0.01 0.05 0.06 0.02 0.06 0.01 0.01 0.01 8 8 0.00 0.07 0.14 0.10 -0.01 0.04 0.03 0.00 0.01 9 1 0.00 0.08 0.16 0.12 0.02 0.05 0.04 0.01 0.01 10 1 0.02 0.04 0.06 0.07 0.11 0.11 0.01 0.03 0.03 11 6 0.04 0.05 -0.01 0.01 0.07 -0.07 0.01 0.03 -0.02 12 6 0.14 0.08 0.04 -0.10 -0.03 -0.09 0.00 0.00 -0.01 13 6 0.15 0.03 0.07 -0.09 -0.11 -0.06 0.00 -0.02 -0.01 14 6 0.08 0.01 0.03 -0.01 -0.05 -0.04 0.01 -0.01 -0.01 15 6 0.10 -0.07 -0.15 -0.03 0.09 0.11 0.00 0.01 0.01 16 1 -0.04 -0.11 -0.21 0.11 0.16 0.15 0.02 0.02 0.01 17 1 0.16 -0.09 -0.20 -0.14 0.12 0.17 -0.01 0.01 0.02 18 1 0.20 -0.08 -0.20 -0.09 0.11 0.15 0.00 0.01 0.01 19 1 0.03 0.02 0.05 0.07 -0.06 -0.09 0.02 -0.01 -0.02 20 1 0.01 0.01 0.06 0.03 -0.04 -0.06 0.01 -0.01 -0.01 21 1 0.20 0.02 0.09 -0.06 -0.12 0.01 0.01 -0.02 0.00 22 1 0.14 -0.01 0.06 -0.14 -0.17 -0.07 -0.01 -0.03 -0.01 23 1 0.13 0.08 0.00 -0.18 -0.01 -0.05 -0.02 0.01 0.00 24 1 0.20 0.09 0.02 -0.08 -0.01 -0.08 0.00 0.00 -0.02 25 1 -0.02 0.06 0.00 0.03 0.07 -0.17 0.00 0.03 -0.05 26 1 0.01 0.08 0.02 0.09 0.13 -0.08 0.03 0.05 -0.01 27 1 -0.02 -0.02 -0.06 -0.04 0.05 0.02 -0.01 0.01 0.00 28 8 -0.03 0.00 0.08 0.01 -0.03 0.00 0.01 0.00 0.01 29 6 -0.04 -0.03 0.02 0.02 -0.03 0.00 0.01 -0.02 -0.02 30 6 0.01 -0.05 -0.02 0.02 -0.07 -0.03 0.03 0.02 0.01 31 1 0.00 -0.06 -0.10 0.02 -0.05 -0.04 0.03 0.03 0.01 32 1 -0.02 -0.03 0.01 0.03 -0.07 -0.07 0.04 0.00 0.05 33 1 0.09 -0.05 -0.01 0.02 -0.10 -0.02 0.03 0.05 0.00 34 6 -0.14 -0.04 0.00 0.01 -0.01 -0.01 -0.02 -0.07 0.00 35 1 -0.16 -0.01 -0.11 0.01 0.03 -0.03 -0.02 -0.15 0.00 36 1 -0.23 -0.06 0.03 -0.02 -0.01 0.00 0.02 -0.06 -0.02 37 1 -0.13 -0.05 0.04 0.04 -0.02 -0.01 -0.09 -0.05 0.03 38 6 -0.01 -0.03 0.01 0.02 -0.03 0.03 0.02 -0.01 -0.05 39 6 -0.01 0.00 0.02 0.02 -0.01 0.06 0.02 0.04 -0.07 40 6 -0.03 0.04 -0.05 0.04 0.06 -0.08 -0.07 -0.01 0.08 41 6 -0.06 0.01 -0.05 -0.02 0.02 -0.06 -0.05 0.00 0.04 42 6 -0.04 -0.04 -0.05 -0.01 -0.04 -0.04 -0.03 -0.01 0.02 43 1 -0.07 -0.06 -0.05 -0.06 -0.08 -0.02 -0.02 -0.01 0.00 44 6 -0.16 0.04 -0.07 -0.16 0.05 -0.04 0.00 0.02 -0.06 45 1 -0.16 0.10 -0.01 -0.16 0.14 0.03 -0.22 0.15 -0.49 46 1 -0.24 0.08 -0.06 -0.25 0.06 -0.03 0.50 -0.01 -0.10 47 1 -0.19 -0.02 -0.13 -0.21 -0.03 -0.10 -0.23 -0.06 0.30 48 1 0.01 0.08 -0.04 0.15 0.15 -0.07 -0.20 -0.10 0.07 49 1 -0.04 0.05 -0.09 0.01 0.06 -0.20 -0.04 0.02 0.22 50 1 0.00 -0.05 0.03 0.05 -0.13 0.07 0.00 0.17 -0.08 51 1 -0.01 0.04 0.07 0.01 0.05 0.15 0.07 0.00 -0.16 52 1 -0.02 -0.02 0.00 -0.01 -0.03 0.01 0.04 -0.03 -0.04 53 1 -0.01 -0.08 -0.01 0.04 -0.09 0.00 -0.02 0.04 -0.02 13 14 15 A A A Frequencies -- 196.8728 208.8868 223.0595 Red. masses -- 1.6354 1.7632 2.5148 Frc consts -- 0.0373 0.0453 0.0737 IR Inten -- 0.9072 0.6686 0.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.00 0.00 0.00 -0.05 0.00 -0.01 2 6 0.03 0.01 -0.07 0.00 -0.04 -0.01 -0.04 0.02 0.06 3 6 0.02 0.02 -0.03 0.00 -0.05 -0.04 -0.03 0.02 0.06 4 6 0.02 0.01 0.00 -0.01 -0.06 -0.11 -0.03 0.04 0.11 5 6 0.00 -0.01 0.01 -0.01 -0.01 -0.05 0.00 0.04 0.08 6 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.03 0.05 0.09 7 6 -0.01 0.01 -0.03 0.01 -0.02 0.00 -0.03 0.03 0.06 8 8 -0.06 0.05 -0.01 0.04 -0.02 0.03 0.01 -0.05 -0.06 9 1 -0.09 0.05 0.05 0.05 0.00 0.04 0.03 -0.07 -0.10 10 1 -0.02 -0.01 0.01 0.02 0.03 0.03 -0.03 0.03 0.06 11 6 0.01 -0.05 0.04 -0.03 0.06 -0.04 0.03 0.00 0.00 12 6 0.00 -0.02 0.01 -0.03 0.03 0.00 0.04 -0.01 -0.02 13 6 -0.01 0.01 -0.02 -0.04 0.00 0.04 0.07 -0.02 -0.04 14 6 0.00 0.00 -0.01 -0.06 0.01 0.03 0.10 -0.01 -0.04 15 6 0.00 0.00 0.01 -0.06 0.01 0.02 0.11 -0.01 -0.04 16 1 0.01 -0.01 0.02 -0.06 0.03 0.01 0.10 -0.02 -0.05 17 1 0.00 0.00 0.00 -0.07 0.01 0.03 0.12 -0.02 -0.05 18 1 -0.02 0.01 0.02 -0.05 0.00 0.01 0.12 -0.02 -0.05 19 1 0.00 0.00 0.00 -0.06 0.01 0.03 0.11 -0.02 -0.04 20 1 0.01 0.00 -0.01 -0.07 0.01 0.04 0.11 -0.02 -0.04 21 1 -0.03 0.01 -0.04 -0.01 0.00 0.06 0.06 -0.02 -0.04 22 1 0.01 0.03 -0.01 -0.05 -0.02 0.03 0.07 -0.02 -0.04 23 1 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.04 -0.01 -0.03 24 1 -0.03 -0.01 0.02 0.00 0.01 -0.01 0.04 -0.01 -0.02 25 1 0.05 -0.06 0.09 -0.08 0.07 -0.10 0.05 -0.01 -0.01 26 1 -0.01 -0.11 0.02 -0.02 0.13 -0.01 0.05 -0.01 -0.01 27 1 0.04 0.02 0.03 -0.02 -0.06 -0.14 -0.04 0.04 0.08 28 8 0.00 0.03 0.01 0.01 -0.02 0.02 -0.03 -0.05 -0.06 29 6 -0.01 0.01 0.01 0.01 0.01 0.02 -0.02 0.01 -0.01 30 6 -0.01 0.00 0.00 0.11 0.07 0.03 -0.03 0.04 0.02 31 1 -0.05 -0.11 -0.10 0.06 -0.05 -0.19 -0.05 -0.06 -0.03 32 1 -0.12 0.06 0.08 -0.01 0.12 0.25 -0.11 0.08 0.11 33 1 0.13 0.05 0.01 0.39 0.19 0.03 0.06 0.11 0.01 34 6 -0.03 0.02 0.00 -0.01 0.01 0.01 0.09 0.05 0.00 35 1 -0.04 0.15 -0.07 -0.03 0.39 -0.15 0.08 0.51 -0.08 36 1 -0.15 -0.05 0.02 -0.36 -0.20 0.05 -0.24 -0.16 0.01 37 1 0.09 -0.03 0.04 0.34 -0.14 0.13 0.51 -0.12 0.05 38 6 -0.01 0.01 0.01 0.00 0.01 0.00 -0.06 0.01 -0.01 39 6 -0.01 -0.05 0.12 0.00 0.00 -0.01 -0.06 -0.02 -0.04 40 6 0.04 0.00 -0.02 0.00 -0.01 0.01 -0.04 -0.04 -0.03 41 6 0.02 -0.02 -0.02 0.00 -0.01 0.01 -0.03 -0.02 -0.02 42 6 0.03 -0.01 -0.05 0.00 0.00 0.01 -0.03 0.00 -0.02 43 1 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.01 -0.02 44 6 -0.02 -0.03 0.05 0.03 -0.01 0.01 0.00 -0.04 0.01 45 1 -0.20 0.18 -0.25 0.05 -0.05 0.04 0.00 -0.05 -0.01 46 1 0.36 -0.18 0.02 0.00 -0.01 0.01 0.03 -0.08 0.00 47 1 -0.23 -0.09 0.42 0.06 0.01 -0.02 0.01 -0.02 0.05 48 1 0.12 0.10 -0.01 -0.01 -0.02 0.01 -0.05 -0.05 -0.03 49 1 0.02 -0.03 -0.12 0.00 -0.01 0.02 -0.04 -0.04 -0.02 50 1 0.07 -0.22 0.16 0.00 0.02 -0.01 -0.09 0.01 -0.06 51 1 -0.12 -0.01 0.26 0.00 0.00 -0.02 -0.05 -0.04 -0.08 52 1 -0.08 0.04 -0.02 0.00 0.02 0.00 -0.04 0.02 -0.01 53 1 0.07 -0.04 -0.03 0.00 0.00 0.00 -0.08 -0.02 -0.02 16 17 18 A A A Frequencies -- 233.0659 246.5907 249.4680 Red. masses -- 3.6487 1.5450 1.1243 Frc consts -- 0.1168 0.0554 0.0412 IR Inten -- 0.0510 0.2744 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 -0.02 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.05 -0.09 -0.21 -0.01 0.04 0.07 0.00 -0.01 0.00 5 6 0.01 0.02 0.04 0.00 0.02 0.02 0.00 0.00 0.00 6 6 -0.04 0.14 0.25 0.00 -0.01 -0.03 0.00 0.00 0.01 7 6 -0.01 0.04 0.05 0.00 0.01 -0.01 0.00 0.00 0.01 8 8 0.04 -0.09 -0.15 -0.01 0.02 0.01 0.00 -0.01 -0.01 9 1 0.05 -0.06 -0.13 -0.01 0.02 0.01 -0.01 -0.01 -0.01 10 1 -0.07 0.22 0.41 0.00 -0.03 -0.07 0.00 0.00 0.02 11 6 0.03 -0.07 0.06 0.01 0.01 0.00 0.00 0.00 -0.01 12 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 13 6 0.01 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.03 -0.02 14 6 0.03 0.00 -0.03 0.02 -0.01 -0.01 0.01 -0.07 0.05 15 6 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 16 1 0.05 -0.05 0.03 0.02 0.02 -0.01 -0.06 0.49 -0.32 17 1 0.04 -0.01 -0.04 0.01 0.00 0.01 -0.09 0.05 0.50 18 1 0.00 0.04 0.03 0.02 -0.01 -0.01 0.14 -0.43 -0.27 19 1 0.03 0.00 -0.03 0.02 -0.01 -0.01 0.06 -0.08 0.14 20 1 0.04 0.00 -0.03 0.02 -0.01 -0.02 -0.03 -0.17 0.02 21 1 0.00 0.00 -0.04 0.01 -0.01 -0.02 -0.01 0.04 -0.14 22 1 0.04 0.02 -0.03 0.01 0.00 -0.01 -0.01 0.14 0.03 23 1 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.03 -0.03 24 1 -0.02 0.01 0.03 0.00 0.00 0.00 -0.01 0.04 -0.02 25 1 0.10 -0.08 0.15 0.01 0.01 0.00 -0.01 0.00 0.01 26 1 -0.02 -0.17 0.03 0.02 0.01 0.00 0.01 -0.02 -0.02 27 1 0.08 -0.18 -0.39 -0.02 0.06 0.10 0.00 -0.01 -0.01 28 8 -0.01 0.02 0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 29 6 -0.02 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 30 6 -0.01 0.02 0.01 0.06 0.03 -0.01 0.01 0.00 0.00 31 1 -0.02 -0.02 -0.04 -0.03 -0.24 -0.31 0.01 0.02 0.00 32 1 -0.05 0.03 0.07 -0.20 0.15 0.29 0.02 0.00 -0.01 33 1 0.06 0.06 0.01 0.47 0.22 -0.01 0.00 0.00 0.00 34 6 -0.12 -0.04 0.00 0.01 -0.10 -0.01 0.00 0.00 0.00 35 1 -0.13 -0.24 -0.03 0.01 -0.33 0.07 0.00 -0.03 0.01 36 1 -0.03 0.03 0.01 0.20 -0.02 -0.07 0.03 0.02 0.00 37 1 -0.31 0.03 0.02 -0.20 -0.02 0.00 -0.03 0.02 -0.01 38 6 -0.02 0.01 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 39 6 -0.02 0.00 0.04 -0.03 -0.02 0.05 0.00 0.00 0.01 40 6 0.00 0.02 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 41 6 0.00 0.03 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 42 6 -0.02 0.03 0.04 -0.06 0.02 0.07 0.01 0.00 -0.01 43 1 -0.03 0.03 0.05 -0.08 0.01 0.11 0.01 0.00 -0.01 44 6 0.04 0.02 0.01 0.03 0.01 -0.02 0.00 0.00 0.01 45 1 0.08 -0.04 0.05 0.09 -0.09 0.04 0.00 0.01 0.00 46 1 -0.01 0.03 0.02 -0.06 0.07 -0.01 0.01 -0.02 0.01 47 1 0.10 0.06 -0.03 0.12 0.05 -0.12 0.00 0.00 0.02 48 1 0.04 0.05 -0.01 0.07 0.05 -0.02 0.00 0.00 0.00 49 1 -0.01 0.01 -0.05 -0.03 0.00 -0.10 0.00 0.00 0.00 50 1 0.01 -0.06 0.05 0.03 -0.11 0.08 0.00 -0.01 0.01 51 1 -0.05 0.02 0.09 -0.10 0.00 0.14 -0.01 0.00 0.01 52 1 -0.03 0.00 0.00 -0.07 -0.04 -0.03 0.00 0.00 0.00 53 1 0.01 0.05 0.01 0.00 0.08 0.01 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 256.2899 271.0313 287.6379 Red. masses -- 2.0168 1.6218 2.9084 Frc consts -- 0.0781 0.0702 0.1418 IR Inten -- 0.1049 1.0831 1.2436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 0.02 -0.02 -0.02 0.00 -0.03 2 6 -0.03 -0.01 0.05 0.01 -0.03 -0.05 0.00 -0.04 -0.02 3 6 -0.03 -0.03 0.04 0.01 -0.02 -0.02 0.00 -0.02 -0.02 4 6 -0.04 -0.03 0.01 0.00 0.02 0.04 0.01 0.02 -0.03 5 6 -0.02 -0.01 0.00 0.01 0.02 0.02 0.02 0.02 -0.02 6 6 -0.02 -0.01 0.04 0.01 0.00 -0.02 0.03 0.02 -0.06 7 6 -0.02 -0.02 0.04 0.01 -0.01 -0.02 0.04 -0.01 -0.01 8 8 -0.02 -0.05 0.00 0.03 0.02 0.03 0.19 -0.02 0.12 9 1 -0.01 -0.07 -0.04 0.03 0.07 0.10 0.29 0.09 0.09 10 1 -0.01 0.00 0.04 0.01 0.00 -0.03 0.05 0.04 -0.05 11 6 -0.03 0.07 -0.08 0.02 -0.01 0.04 0.04 -0.11 0.10 12 6 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 -0.03 0.04 13 6 0.01 -0.01 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.02 14 6 0.01 0.02 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.02 15 6 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.02 0.01 0.02 16 1 -0.01 -0.09 0.00 0.04 0.02 0.02 0.01 0.03 0.03 17 1 0.05 -0.02 -0.11 -0.01 0.01 0.03 -0.04 0.01 0.05 18 1 0.03 0.05 0.00 -0.01 0.00 0.02 -0.05 0.00 0.03 19 1 0.00 0.02 -0.01 0.02 -0.02 -0.02 -0.01 -0.01 -0.01 20 1 0.01 0.04 0.02 0.02 -0.02 -0.03 -0.01 -0.02 -0.02 21 1 0.03 -0.01 0.07 0.01 -0.01 -0.04 -0.03 0.01 -0.06 22 1 -0.02 -0.05 0.02 0.02 0.00 -0.03 0.04 0.05 -0.02 23 1 0.00 0.02 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.02 24 1 0.05 -0.02 -0.06 -0.02 0.01 0.03 -0.04 0.02 0.08 25 1 -0.12 0.09 -0.20 0.05 -0.02 0.07 0.17 -0.14 0.29 26 1 0.03 0.21 -0.04 0.01 -0.05 0.03 -0.08 -0.32 0.06 27 1 -0.04 -0.04 -0.02 -0.01 0.05 0.08 -0.02 0.04 -0.01 28 8 0.00 -0.03 0.01 -0.01 -0.03 -0.03 -0.03 -0.01 0.01 29 6 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.04 0.05 0.02 30 6 0.12 0.08 -0.01 0.06 0.08 0.02 -0.02 0.08 0.03 31 1 0.16 0.25 0.00 0.17 0.47 0.29 -0.05 -0.03 -0.06 32 1 0.28 -0.01 -0.03 0.43 -0.11 -0.16 -0.12 0.12 0.16 33 1 0.05 0.04 -0.01 -0.33 -0.02 -0.01 0.12 0.17 0.02 34 6 0.02 0.05 0.00 -0.08 -0.05 -0.03 0.00 0.16 0.00 35 1 0.04 -0.27 0.14 -0.09 0.05 -0.14 0.02 -0.02 0.10 36 1 0.32 0.24 -0.02 -0.23 -0.14 -0.01 0.20 0.33 0.03 37 1 -0.28 0.19 -0.11 0.01 -0.10 0.07 -0.17 0.25 -0.17 38 6 -0.03 0.03 0.00 -0.04 0.00 -0.02 -0.05 0.03 0.00 39 6 -0.03 -0.02 0.05 -0.04 -0.02 0.05 -0.06 -0.02 -0.05 40 6 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 -0.05 -0.05 -0.01 41 6 0.02 -0.01 -0.06 -0.03 0.01 0.01 -0.03 -0.04 -0.03 42 6 0.04 0.01 -0.11 -0.05 0.02 0.04 -0.02 -0.01 -0.05 43 1 0.07 0.02 -0.13 -0.07 0.01 0.07 0.00 0.00 -0.04 44 6 0.02 -0.06 0.06 0.05 -0.01 0.00 -0.04 -0.05 -0.03 45 1 -0.03 0.03 0.02 0.09 -0.11 0.03 -0.05 -0.03 -0.03 46 1 0.11 -0.21 0.06 0.02 0.00 0.01 -0.02 -0.06 -0.03 47 1 -0.04 -0.04 0.23 0.13 0.05 -0.03 -0.05 -0.06 -0.01 48 1 -0.03 0.04 -0.01 0.04 0.05 -0.02 -0.10 -0.07 -0.02 49 1 0.00 -0.04 -0.01 -0.03 0.00 -0.08 -0.03 -0.06 0.04 50 1 0.00 -0.10 0.07 0.01 -0.10 0.07 -0.10 0.02 -0.07 51 1 -0.09 0.00 0.11 -0.09 0.02 0.13 -0.04 -0.05 -0.10 52 1 -0.06 0.05 -0.01 -0.08 0.00 -0.04 -0.03 0.07 0.00 53 1 -0.06 -0.06 -0.04 0.04 0.05 -0.01 -0.01 -0.02 -0.02 22 23 24 A A A Frequencies -- 292.7726 314.3743 323.1673 Red. masses -- 3.8252 2.9305 2.7724 Frc consts -- 0.1932 0.1706 0.1706 IR Inten -- 2.0464 5.0598 1.0812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.02 0.04 0.04 0.00 -0.02 2 6 0.02 -0.05 -0.16 -0.04 0.09 0.08 0.03 -0.05 -0.02 3 6 0.02 -0.01 -0.05 -0.02 0.07 0.03 0.00 -0.03 -0.02 4 6 0.02 0.00 -0.01 -0.01 0.06 -0.03 -0.01 -0.04 0.05 5 6 0.02 0.03 0.05 -0.02 0.03 -0.06 -0.01 -0.05 0.05 6 6 -0.01 0.03 0.06 -0.03 0.06 -0.03 0.01 -0.06 0.05 7 6 0.00 0.01 -0.08 -0.03 0.07 0.02 0.00 -0.06 0.02 8 8 -0.13 0.09 -0.08 0.00 0.03 -0.05 -0.03 -0.05 0.01 9 1 -0.26 0.17 0.24 0.05 -0.09 -0.28 -0.06 0.00 0.14 10 1 -0.05 0.06 0.14 -0.02 0.04 -0.07 0.01 -0.07 0.05 11 6 0.02 0.09 0.02 -0.02 -0.10 -0.03 -0.02 0.05 -0.04 12 6 0.00 0.03 0.02 0.00 -0.05 -0.03 -0.01 0.02 -0.02 13 6 0.02 -0.04 -0.05 -0.02 0.04 0.05 0.00 -0.01 0.00 14 6 0.03 -0.03 -0.05 -0.02 0.04 0.06 0.02 0.00 0.00 15 6 0.02 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.00 -0.01 16 1 0.09 0.04 0.04 -0.09 -0.05 -0.05 0.01 -0.01 -0.02 17 1 -0.02 0.02 0.04 0.04 -0.03 -0.06 0.02 0.00 -0.02 18 1 -0.01 0.02 0.03 0.03 -0.03 -0.05 0.03 0.00 -0.02 19 1 0.05 -0.04 -0.07 -0.04 0.05 0.07 0.02 0.00 0.00 20 1 0.05 -0.03 -0.06 -0.04 0.04 0.07 0.02 0.00 0.00 21 1 0.06 -0.04 -0.04 -0.08 0.05 0.04 0.02 -0.01 0.02 22 1 0.03 -0.05 -0.06 -0.04 0.06 0.07 -0.02 -0.03 0.00 23 1 -0.04 0.04 0.06 0.04 -0.06 -0.07 -0.02 0.02 0.01 24 1 -0.02 0.02 0.02 0.02 -0.03 -0.03 0.01 0.00 -0.03 25 1 -0.02 0.09 -0.06 0.08 -0.12 0.08 -0.11 0.07 -0.15 26 1 0.07 0.16 0.03 -0.09 -0.21 -0.05 0.07 0.18 -0.02 27 1 0.01 0.02 0.03 -0.01 0.04 -0.07 0.02 -0.05 0.07 28 8 0.02 0.07 0.12 0.00 0.03 -0.03 0.01 -0.01 -0.06 29 6 0.02 0.02 0.08 0.01 0.01 -0.02 0.01 0.04 -0.06 30 6 0.10 -0.01 0.01 0.12 0.08 0.00 -0.13 0.15 0.09 31 1 0.10 0.06 -0.05 0.16 0.27 0.03 -0.14 0.01 0.23 32 1 0.15 -0.04 -0.02 0.30 -0.03 0.01 -0.23 0.19 0.24 33 1 0.13 -0.08 0.04 0.04 0.07 -0.01 -0.18 0.37 0.00 34 6 0.06 0.14 0.06 0.03 -0.02 -0.01 -0.09 0.11 -0.10 35 1 0.08 0.08 0.15 0.03 0.00 0.00 -0.10 0.04 -0.19 36 1 0.18 0.25 0.09 0.02 -0.04 -0.03 -0.10 0.21 0.00 37 1 0.00 0.18 -0.09 0.05 -0.03 0.01 -0.19 0.15 -0.17 38 6 0.00 -0.01 0.04 0.01 -0.02 0.00 0.05 0.01 -0.05 39 6 -0.01 -0.05 -0.04 0.02 -0.07 0.03 0.07 -0.02 0.02 40 6 -0.03 -0.08 0.00 0.08 -0.08 0.03 0.08 -0.02 0.04 41 6 -0.08 -0.10 0.05 0.04 -0.10 0.06 0.03 -0.04 0.06 42 6 -0.11 -0.08 0.09 0.03 -0.09 0.07 0.03 -0.03 0.07 43 1 -0.12 -0.08 0.11 0.06 -0.06 0.10 0.03 -0.02 0.09 44 6 -0.02 -0.09 -0.08 -0.13 -0.01 -0.10 -0.05 0.02 -0.05 45 1 0.03 -0.24 -0.08 -0.17 0.08 -0.13 -0.06 0.04 -0.06 46 1 -0.06 0.06 -0.09 -0.17 0.19 -0.10 -0.08 0.16 -0.05 47 1 0.07 -0.07 -0.23 -0.24 -0.18 -0.24 -0.09 -0.06 -0.15 48 1 0.00 -0.12 -0.01 0.15 -0.08 0.03 0.11 -0.03 0.04 49 1 -0.05 -0.02 -0.02 0.06 -0.08 -0.04 0.06 0.00 0.01 50 1 -0.07 0.00 -0.07 0.05 -0.10 0.04 0.13 -0.04 0.05 51 1 0.03 -0.07 -0.10 -0.03 -0.09 0.05 0.01 -0.04 0.06 52 1 0.03 0.03 0.05 0.01 -0.04 0.01 0.04 0.01 -0.06 53 1 0.12 0.01 0.04 -0.06 0.00 0.01 0.05 0.07 -0.03 25 26 27 A A A Frequencies -- 343.0285 356.4880 381.8909 Red. masses -- 2.6408 1.5048 2.5919 Frc consts -- 0.1831 0.1127 0.2227 IR Inten -- 6.8155 64.0670 8.9480 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.00 0.00 0.04 -0.04 0.04 -0.03 2 6 0.03 -0.05 -0.09 -0.01 0.00 0.00 -0.05 0.05 0.10 3 6 0.01 0.01 0.00 -0.02 -0.02 -0.02 -0.01 0.04 0.06 4 6 -0.01 0.04 0.06 -0.03 0.02 0.00 0.01 -0.05 -0.05 5 6 -0.02 0.01 0.01 -0.03 0.03 0.01 0.01 -0.04 -0.04 6 6 -0.01 0.04 0.07 -0.02 0.01 -0.02 -0.02 -0.02 -0.02 7 6 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.03 0.02 0.05 8 8 0.06 -0.03 0.00 0.00 -0.04 -0.06 0.05 -0.07 -0.02 9 1 0.03 0.28 0.46 -0.11 0.46 0.76 0.01 0.32 0.53 10 1 0.00 0.05 0.07 0.00 -0.02 -0.10 -0.02 -0.07 -0.09 11 6 -0.03 -0.09 -0.12 -0.02 0.00 0.03 0.00 0.03 0.01 12 6 -0.04 -0.08 -0.11 -0.01 0.00 0.01 0.05 0.04 0.04 13 6 -0.06 0.05 0.10 0.00 -0.01 -0.02 0.05 -0.01 -0.02 14 6 0.00 0.09 0.14 0.02 -0.01 -0.02 -0.03 -0.04 -0.05 15 6 0.02 -0.04 -0.06 0.03 0.00 -0.01 -0.05 0.02 0.03 16 1 -0.19 -0.12 -0.14 0.03 0.00 -0.01 0.06 0.06 0.08 17 1 0.14 -0.07 -0.14 0.03 0.00 -0.01 -0.11 0.03 0.08 18 1 0.14 -0.07 -0.13 0.03 0.00 -0.01 -0.11 0.03 0.07 19 1 -0.04 0.10 0.14 0.03 -0.01 -0.02 -0.02 -0.04 -0.04 20 1 -0.04 0.08 0.15 0.03 -0.01 -0.02 -0.03 -0.03 -0.05 21 1 -0.16 0.07 0.14 0.00 -0.01 -0.02 0.10 -0.02 -0.04 22 1 -0.16 0.07 0.14 0.01 0.00 -0.02 0.09 -0.02 -0.05 23 1 0.03 -0.09 -0.14 -0.02 0.00 0.01 0.04 0.04 0.04 24 1 0.02 -0.08 -0.14 -0.02 0.01 0.02 0.05 0.03 0.04 25 1 0.04 -0.10 -0.12 0.01 -0.01 0.06 -0.06 0.04 0.01 26 1 0.02 -0.11 -0.15 -0.04 -0.04 0.02 -0.02 0.07 0.04 27 1 -0.01 0.05 0.08 -0.04 0.03 0.01 0.03 -0.07 -0.09 28 8 0.02 0.04 0.05 -0.03 -0.04 -0.04 0.05 0.11 0.09 29 6 0.01 0.01 0.00 -0.02 -0.01 0.02 0.02 0.04 -0.06 30 6 -0.02 -0.02 -0.01 0.04 0.00 -0.01 -0.06 0.03 -0.05 31 1 -0.03 -0.04 0.01 0.04 0.03 -0.07 -0.05 0.00 0.05 32 1 -0.05 0.00 -0.05 0.07 -0.02 0.01 -0.07 0.05 -0.12 33 1 -0.05 -0.04 -0.01 0.09 -0.02 0.01 -0.16 0.02 -0.06 34 6 0.03 0.00 0.00 -0.02 -0.01 0.02 0.08 -0.05 -0.03 35 1 0.04 0.03 0.04 -0.02 -0.03 0.01 0.10 0.00 0.05 36 1 0.05 -0.01 -0.01 -0.02 -0.01 0.02 0.11 -0.14 -0.12 37 1 0.07 -0.01 -0.01 -0.04 -0.01 0.04 0.17 -0.10 0.02 38 6 0.02 0.01 -0.03 -0.02 0.00 0.04 0.03 0.02 -0.09 39 6 0.02 0.01 0.01 -0.01 0.02 -0.02 0.02 -0.05 0.05 40 6 -0.03 0.03 -0.01 0.05 0.00 0.02 -0.02 -0.02 -0.01 41 6 -0.06 0.00 0.01 0.07 0.02 0.01 -0.04 -0.04 -0.01 42 6 -0.06 0.01 0.01 0.07 0.00 0.00 -0.05 0.01 0.00 43 1 -0.08 -0.01 0.03 0.09 0.00 -0.03 -0.04 0.02 0.03 44 6 0.05 -0.03 0.01 -0.02 0.05 0.01 -0.02 -0.05 -0.03 45 1 0.08 -0.14 0.00 -0.05 0.15 0.02 -0.01 -0.09 -0.03 46 1 0.06 -0.03 0.00 -0.03 0.05 0.01 -0.01 -0.04 -0.03 47 1 0.13 0.06 0.00 -0.09 -0.02 0.01 0.01 -0.04 -0.04 48 1 -0.01 0.04 -0.01 0.04 -0.02 0.02 -0.01 0.02 0.00 49 1 -0.04 0.07 -0.02 0.06 -0.05 0.03 -0.03 0.02 -0.02 50 1 0.07 -0.03 0.04 -0.09 0.09 -0.06 0.18 -0.18 0.12 51 1 -0.01 0.03 0.07 0.04 -0.01 -0.11 -0.12 -0.02 0.21 52 1 0.01 0.03 -0.05 0.00 -0.01 0.05 0.01 0.00 -0.09 53 1 0.07 0.04 -0.04 0.00 -0.05 0.04 -0.13 0.09 -0.08 28 29 30 A A A Frequencies -- 387.7057 417.9756 431.1228 Red. masses -- 3.8618 3.1320 2.2639 Frc consts -- 0.3420 0.3224 0.2479 IR Inten -- 8.6863 1.6708 2.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.01 0.09 -0.06 0.02 -0.04 -0.05 2 6 0.04 0.08 0.12 0.04 -0.01 -0.07 -0.01 0.00 0.02 3 6 0.08 0.03 0.04 0.04 0.00 0.00 -0.02 0.00 0.02 4 6 0.11 -0.02 0.02 0.06 -0.05 0.04 -0.02 0.02 0.01 5 6 0.12 -0.04 -0.01 0.05 -0.07 0.05 -0.01 0.00 -0.03 6 6 0.10 -0.03 0.00 0.02 -0.05 0.07 -0.01 0.02 -0.01 7 6 0.07 0.07 0.05 0.02 -0.03 -0.02 -0.01 0.01 0.03 8 8 -0.05 0.06 -0.12 0.02 -0.02 0.03 0.00 -0.02 0.00 9 1 -0.22 0.20 0.32 0.05 -0.06 -0.07 0.00 0.00 0.02 10 1 0.09 -0.12 -0.10 -0.02 -0.05 0.13 0.00 0.01 -0.03 11 6 0.11 -0.02 -0.08 0.05 0.01 -0.05 0.00 -0.02 -0.01 12 6 0.08 -0.02 -0.06 0.04 0.00 -0.03 0.05 0.01 0.01 13 6 0.02 0.03 0.05 0.02 0.01 0.02 0.04 0.01 0.00 14 6 -0.10 0.02 0.05 -0.04 0.00 0.02 -0.02 -0.01 -0.02 15 6 -0.13 0.01 0.04 -0.05 0.00 0.02 -0.04 0.01 0.02 16 1 -0.10 0.02 0.05 -0.03 0.01 0.02 0.02 0.03 0.04 17 1 -0.15 0.02 0.06 -0.07 0.01 0.03 -0.07 0.02 0.04 18 1 -0.15 0.02 0.05 -0.06 0.01 0.02 -0.07 0.02 0.04 19 1 -0.14 0.03 0.07 -0.05 0.01 0.03 -0.03 -0.01 -0.01 20 1 -0.14 0.03 0.07 -0.05 0.01 0.02 -0.03 -0.01 -0.01 21 1 0.02 0.03 0.05 0.03 0.01 0.03 0.06 0.00 -0.02 22 1 0.01 0.02 0.05 0.01 -0.01 0.02 0.07 0.00 -0.01 23 1 0.12 -0.03 -0.07 0.06 0.00 -0.04 0.07 0.00 -0.01 24 1 0.12 -0.02 -0.08 0.07 -0.01 -0.05 0.06 0.00 0.00 25 1 0.10 -0.02 -0.14 -0.04 0.03 -0.15 0.01 -0.02 0.02 26 1 0.18 0.02 -0.09 0.15 0.12 -0.05 -0.04 -0.04 -0.01 27 1 0.14 -0.06 -0.04 0.11 -0.07 0.06 -0.04 0.02 0.00 28 8 0.03 -0.07 -0.08 -0.02 0.01 0.05 -0.02 -0.03 -0.03 29 6 0.01 -0.04 0.01 -0.07 0.04 -0.01 0.00 0.00 0.02 30 6 0.00 0.00 0.08 -0.03 0.00 -0.08 0.00 -0.02 0.00 31 1 0.00 -0.03 0.12 -0.03 0.03 -0.11 0.00 -0.02 -0.03 32 1 -0.02 0.00 0.16 0.00 0.00 -0.18 0.00 -0.01 -0.01 33 1 -0.01 0.10 0.04 -0.03 -0.11 -0.04 0.03 -0.04 0.01 34 6 -0.07 0.04 -0.04 0.03 -0.04 0.05 -0.02 0.01 0.02 35 1 -0.09 0.00 -0.16 0.05 -0.02 0.17 -0.02 -0.01 0.00 36 1 -0.12 0.13 0.07 0.09 -0.14 -0.07 -0.02 0.03 0.03 37 1 -0.15 0.08 -0.09 0.10 -0.08 0.11 -0.05 0.02 0.02 38 6 -0.04 -0.04 0.06 -0.14 0.07 -0.03 0.01 0.02 0.01 39 6 -0.07 -0.03 -0.03 -0.17 -0.03 -0.05 0.01 0.06 0.00 40 6 -0.10 -0.03 -0.06 0.03 -0.09 0.00 0.04 0.06 0.01 41 6 -0.05 0.01 -0.05 0.06 0.00 0.10 -0.15 -0.04 0.21 42 6 -0.05 0.02 -0.03 0.09 0.06 0.03 0.05 -0.03 -0.11 43 1 -0.07 -0.02 -0.07 0.15 0.11 0.02 0.18 -0.01 -0.33 44 6 -0.01 -0.03 0.00 -0.04 0.10 -0.02 0.03 -0.02 0.00 45 1 0.00 -0.04 0.01 -0.09 0.18 -0.07 0.05 -0.28 -0.15 46 1 0.00 -0.10 0.00 -0.06 0.28 -0.02 0.16 0.16 -0.02 47 1 0.01 0.01 0.05 -0.15 -0.05 -0.13 0.14 0.05 -0.07 48 1 -0.14 -0.03 -0.06 0.17 -0.15 -0.01 0.50 0.04 0.01 49 1 -0.09 -0.04 -0.02 0.02 -0.19 -0.13 -0.10 0.22 -0.41 50 1 -0.15 -0.03 -0.06 -0.24 -0.01 -0.07 -0.03 0.12 -0.02 51 1 0.00 -0.01 -0.06 -0.20 -0.11 -0.13 0.06 0.04 -0.06 52 1 -0.03 -0.07 0.07 -0.19 0.10 -0.06 -0.01 0.05 -0.01 53 1 -0.01 -0.07 0.07 0.06 0.10 -0.04 -0.01 -0.11 -0.06 31 32 33 A A A Frequencies -- 447.1029 475.3595 493.6775 Red. masses -- 3.2807 3.4664 3.1901 Frc consts -- 0.3864 0.4615 0.4581 IR Inten -- 0.5234 0.5431 2.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.06 -0.02 -0.02 -0.01 -0.12 0.14 2 6 -0.01 -0.08 -0.10 0.04 -0.03 0.04 0.01 -0.04 -0.02 3 6 -0.05 -0.02 0.01 -0.01 -0.01 0.08 -0.05 0.01 -0.01 4 6 -0.08 0.07 0.07 -0.01 0.03 -0.06 -0.03 -0.04 0.01 5 6 -0.03 0.02 -0.06 -0.01 0.05 -0.05 0.01 -0.01 0.02 6 6 -0.06 0.09 0.06 0.04 0.03 -0.02 0.06 -0.02 0.05 7 6 -0.04 -0.02 -0.01 0.04 -0.03 0.01 0.07 -0.02 -0.04 8 8 -0.03 -0.03 0.01 -0.07 0.02 -0.02 0.00 0.05 -0.01 9 1 -0.01 -0.05 -0.05 -0.15 -0.04 0.05 -0.05 -0.02 -0.02 10 1 -0.05 0.13 0.11 0.09 0.09 0.00 0.05 0.01 0.10 11 6 0.01 -0.07 -0.09 -0.01 0.00 0.02 0.02 -0.02 0.00 12 6 0.19 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.01 -0.01 13 6 0.15 0.03 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.09 -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.15 0.02 0.06 0.02 0.00 -0.01 -0.01 0.00 0.00 16 1 0.04 0.09 0.13 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 1 -0.26 0.05 0.13 0.03 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.26 0.06 0.13 0.03 -0.01 -0.01 -0.01 0.00 0.00 19 1 -0.13 -0.03 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 20 1 -0.14 -0.02 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 21 1 0.22 0.02 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 22 1 0.23 0.01 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 23 1 0.28 -0.02 -0.07 -0.04 0.00 0.02 0.01 -0.01 -0.02 24 1 0.28 -0.02 -0.07 -0.04 0.00 0.02 0.01 0.00 -0.01 25 1 0.06 -0.08 -0.01 0.07 -0.02 0.11 0.04 -0.02 0.02 26 1 -0.06 -0.13 -0.08 -0.09 -0.10 0.02 0.02 -0.04 -0.01 27 1 -0.13 0.10 0.09 -0.07 0.04 -0.11 -0.03 -0.04 0.02 28 8 -0.05 -0.03 0.00 -0.07 -0.05 0.16 -0.01 0.10 0.06 29 6 -0.02 -0.02 0.00 -0.07 -0.14 -0.06 -0.05 0.04 -0.11 30 6 0.01 0.00 0.00 0.01 0.01 0.07 -0.05 0.16 -0.10 31 1 0.02 0.03 -0.03 0.03 0.08 0.12 -0.05 0.18 -0.08 32 1 0.04 -0.02 0.04 0.08 -0.07 0.27 -0.03 0.12 0.04 33 1 0.04 0.01 0.01 -0.02 0.22 -0.01 -0.05 0.30 -0.15 34 6 0.01 0.01 0.00 0.09 0.03 -0.12 0.05 -0.08 -0.11 35 1 0.02 0.04 0.05 0.13 0.16 0.10 0.08 -0.09 0.05 36 1 0.04 0.04 0.01 0.21 0.16 -0.08 0.14 -0.20 -0.27 37 1 0.03 0.01 -0.05 0.21 0.02 -0.42 0.11 -0.11 0.00 38 6 0.03 -0.02 -0.02 -0.01 -0.12 -0.10 -0.04 -0.04 0.14 39 6 0.06 0.02 0.01 -0.03 -0.07 -0.03 -0.04 0.09 0.02 40 6 0.04 0.03 0.03 -0.05 -0.01 -0.04 0.02 0.06 0.02 41 6 0.08 0.03 -0.07 -0.01 0.10 0.07 0.01 -0.01 -0.03 42 6 -0.01 -0.03 0.07 0.05 0.03 -0.01 0.02 -0.09 -0.03 43 1 -0.08 -0.04 0.18 0.03 -0.01 -0.10 0.02 -0.12 -0.10 44 6 0.02 0.03 0.02 0.04 0.15 0.05 0.02 -0.04 0.01 45 1 0.02 0.10 0.08 0.03 0.12 0.01 0.03 -0.04 0.04 46 1 -0.03 -0.05 0.02 0.06 0.21 0.04 0.02 -0.14 0.01 47 1 0.00 0.02 0.04 0.04 0.15 0.02 0.04 0.01 0.08 48 1 -0.14 0.05 0.03 0.04 -0.05 -0.04 0.10 0.11 0.02 49 1 0.09 -0.02 0.19 -0.06 -0.04 -0.10 0.00 0.03 -0.08 50 1 0.10 0.04 0.02 0.06 -0.13 0.01 -0.23 0.25 -0.07 51 1 0.06 0.03 0.02 -0.03 0.00 0.07 0.14 0.06 -0.17 52 1 0.03 0.01 -0.03 -0.02 -0.14 -0.10 -0.05 -0.19 0.16 53 1 0.06 0.04 -0.01 0.01 0.04 -0.05 0.06 -0.27 0.19 34 35 36 A A A Frequencies -- 505.2164 537.1860 551.7909 Red. masses -- 3.8092 4.4801 4.4957 Frc consts -- 0.5728 0.7617 0.8065 IR Inten -- 3.5756 0.2901 1.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.02 0.08 -0.02 0.13 -0.01 0.06 0.06 2 6 -0.13 0.03 -0.06 0.06 0.05 -0.07 0.04 -0.08 0.03 3 6 0.03 -0.03 0.00 0.05 0.11 -0.09 0.09 -0.06 0.02 4 6 0.03 -0.03 0.03 0.02 0.08 0.04 0.05 0.17 -0.08 5 6 0.02 -0.01 0.03 -0.11 -0.07 -0.03 0.02 0.19 -0.05 6 6 -0.11 0.05 -0.03 -0.10 -0.02 0.05 -0.02 0.11 -0.07 7 6 -0.11 0.07 -0.08 -0.07 -0.02 0.02 -0.02 -0.16 0.03 8 8 0.08 0.03 0.00 0.05 -0.09 0.06 -0.17 -0.16 0.08 9 1 0.22 0.14 -0.09 0.18 0.01 -0.02 -0.24 -0.26 0.09 10 1 -0.21 -0.02 0.00 -0.08 0.01 0.06 0.13 0.23 -0.09 11 6 0.01 0.02 -0.01 -0.14 -0.02 -0.03 0.06 0.02 -0.01 12 6 0.00 0.00 -0.01 0.02 0.03 0.02 0.01 -0.02 -0.02 13 6 0.00 0.00 0.00 0.05 0.01 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.01 0.01 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.01 0.00 0.00 0.06 0.03 0.03 -0.03 -0.01 0.00 17 1 -0.01 0.00 0.00 -0.04 0.01 0.03 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 -0.04 0.01 0.03 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 -0.03 -0.03 -0.01 0.01 0.01 20 1 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.02 0.02 21 1 0.01 0.00 0.01 0.10 0.00 -0.02 -0.03 0.01 0.00 22 1 -0.01 -0.01 0.00 0.08 -0.01 -0.02 -0.01 0.02 0.01 23 1 0.01 0.00 -0.01 0.06 0.02 0.00 0.00 -0.02 0.02 24 1 0.01 0.00 -0.02 0.06 0.01 0.00 0.01 -0.04 -0.03 25 1 -0.04 0.03 -0.09 -0.25 0.01 -0.07 0.24 -0.01 0.09 26 1 0.07 0.09 -0.01 -0.13 0.08 0.01 -0.02 -0.12 -0.04 27 1 0.00 -0.02 0.05 0.16 0.07 0.16 -0.10 0.22 -0.11 28 8 0.13 0.03 0.08 0.07 0.16 -0.06 0.11 -0.02 0.05 29 6 0.14 -0.11 -0.02 0.05 -0.02 0.00 0.12 0.06 -0.03 30 6 0.03 -0.10 0.14 0.05 -0.01 0.05 -0.03 0.01 -0.01 31 1 0.03 -0.21 0.32 0.06 0.03 0.05 -0.05 -0.16 0.15 32 1 -0.05 -0.06 0.20 0.09 -0.04 0.11 -0.18 0.12 -0.11 33 1 -0.09 0.06 0.06 0.05 0.05 0.03 -0.15 0.02 -0.04 34 6 0.01 0.00 -0.13 0.00 -0.01 -0.04 0.01 -0.04 -0.05 35 1 -0.02 -0.01 -0.29 -0.02 -0.03 -0.14 -0.02 -0.13 -0.20 36 1 -0.07 0.14 0.04 -0.07 0.00 0.01 -0.07 -0.10 -0.06 37 1 -0.06 0.04 -0.25 -0.04 0.00 -0.02 -0.08 -0.03 0.12 38 6 -0.09 -0.03 -0.01 0.03 -0.10 0.14 -0.03 0.07 0.07 39 6 -0.13 0.10 0.03 -0.02 -0.15 -0.04 -0.07 0.01 0.01 40 6 0.05 0.03 0.04 -0.13 -0.09 -0.08 0.00 -0.04 0.00 41 6 0.06 -0.01 0.00 -0.06 0.06 0.04 0.01 -0.04 -0.01 42 6 0.05 -0.06 0.01 0.02 0.07 -0.06 0.00 0.06 -0.02 43 1 0.08 -0.03 0.03 0.03 0.02 -0.23 0.06 0.09 -0.05 44 6 0.02 0.00 0.01 0.00 0.09 0.02 -0.03 -0.06 -0.03 45 1 0.01 0.05 0.04 -0.01 0.07 -0.01 -0.04 -0.01 -0.02 46 1 0.00 -0.03 0.02 0.02 0.13 0.02 -0.04 -0.05 -0.03 47 1 -0.01 -0.01 0.03 0.00 0.09 0.02 -0.07 -0.10 -0.03 48 1 0.16 0.10 0.04 -0.09 -0.18 -0.09 0.04 -0.03 0.00 49 1 0.05 -0.07 -0.10 -0.13 -0.07 -0.07 -0.01 -0.06 -0.05 50 1 -0.18 0.18 0.00 -0.12 -0.21 -0.07 -0.17 0.04 -0.04 51 1 -0.11 0.03 -0.08 0.08 -0.07 -0.01 -0.06 -0.05 -0.08 52 1 -0.19 -0.11 -0.04 0.11 -0.19 0.19 -0.06 0.00 0.07 53 1 -0.13 -0.03 -0.03 0.19 -0.14 0.19 0.03 0.01 0.08 37 38 39 A A A Frequencies -- 569.9653 607.3430 622.8010 Red. masses -- 4.0701 4.0472 4.3089 Frc consts -- 0.7790 0.8796 0.9847 IR Inten -- 1.4709 5.1949 2.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 -0.14 0.02 0.04 0.00 0.01 -0.07 -0.04 2 6 0.13 0.06 0.01 0.04 -0.06 -0.02 -0.01 -0.07 -0.01 3 6 0.08 0.15 0.05 -0.05 -0.01 0.19 -0.01 -0.18 -0.23 4 6 0.09 0.10 -0.04 -0.09 -0.02 0.05 -0.08 -0.01 0.06 5 6 -0.04 -0.07 -0.11 -0.07 -0.08 -0.20 0.00 0.01 -0.06 6 6 0.02 -0.05 0.01 0.08 0.02 0.10 0.07 0.00 -0.03 7 6 0.00 -0.01 0.15 0.13 0.00 -0.06 0.01 0.18 0.31 8 8 -0.03 -0.10 0.02 0.03 0.13 -0.07 -0.01 0.01 -0.09 9 1 -0.04 -0.09 0.06 -0.09 0.07 0.05 -0.07 -0.10 -0.12 10 1 0.10 -0.01 -0.03 0.10 0.22 0.35 0.16 -0.18 -0.42 11 6 -0.09 0.00 0.01 -0.17 -0.03 -0.01 -0.02 -0.01 0.01 12 6 -0.03 0.03 0.05 -0.02 0.03 0.07 -0.01 0.00 0.01 13 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.00 0.00 0.00 15 6 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 17 1 0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 18 1 0.02 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.03 -0.01 -0.02 0.02 -0.02 -0.04 0.00 0.00 -0.01 20 1 0.03 -0.01 -0.03 0.02 -0.02 -0.04 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 0.02 -0.01 -0.03 -0.01 0.00 -0.01 22 1 0.00 -0.01 -0.02 0.04 0.00 -0.02 0.01 0.01 0.00 23 1 -0.04 0.03 0.05 -0.02 0.03 0.06 -0.01 0.00 0.01 24 1 -0.04 0.02 0.05 -0.01 0.01 0.05 -0.01 0.00 0.02 25 1 -0.18 0.02 0.01 -0.19 -0.03 0.15 0.03 -0.02 0.08 26 1 -0.14 0.05 0.05 -0.36 -0.13 0.03 -0.09 -0.08 0.00 27 1 0.23 0.05 -0.01 -0.14 -0.02 0.00 -0.23 0.20 0.42 28 8 -0.03 0.03 -0.04 0.08 -0.08 0.00 0.07 0.04 0.06 29 6 -0.05 -0.04 0.01 0.13 0.06 -0.01 0.07 0.06 0.00 30 6 0.01 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.03 -0.03 31 1 0.02 0.04 -0.04 -0.02 -0.20 0.16 -0.02 -0.06 0.03 32 1 0.07 -0.06 0.06 -0.15 0.09 -0.12 -0.09 0.09 -0.12 33 1 0.06 -0.02 0.02 -0.12 -0.04 0.00 -0.06 -0.02 -0.02 34 6 0.00 0.01 0.00 0.01 -0.02 -0.03 0.00 0.01 0.02 35 1 0.00 0.05 0.05 -0.02 -0.13 -0.22 -0.02 -0.04 -0.05 36 1 0.02 0.05 0.03 -0.09 -0.06 0.00 -0.03 -0.03 0.01 37 1 0.02 0.02 -0.08 -0.11 0.01 0.13 -0.05 0.02 0.12 38 6 -0.08 -0.01 -0.03 -0.01 0.08 0.03 -0.01 0.02 -0.02 39 6 -0.12 0.14 0.02 -0.05 0.00 0.00 -0.06 -0.02 -0.02 40 6 0.01 0.08 0.02 -0.01 -0.04 -0.01 -0.02 -0.03 -0.02 41 6 0.04 -0.01 -0.05 0.01 -0.01 0.00 0.01 0.03 0.02 42 6 -0.02 -0.15 0.10 -0.01 0.06 0.00 0.01 -0.06 0.02 43 1 -0.21 -0.21 0.33 0.02 0.08 0.01 -0.04 -0.09 0.04 44 6 0.01 -0.06 -0.01 -0.01 -0.02 -0.01 0.03 0.08 0.03 45 1 0.04 -0.09 0.01 -0.02 0.01 -0.02 0.03 0.07 0.02 46 1 0.01 -0.11 -0.01 -0.02 0.01 -0.01 0.03 0.10 0.03 47 1 0.06 -0.01 0.00 -0.04 -0.05 -0.03 0.04 0.09 0.02 48 1 -0.02 0.17 0.03 -0.01 -0.06 -0.01 -0.04 -0.07 -0.02 49 1 0.04 -0.04 0.01 0.00 -0.06 -0.01 0.01 -0.09 0.02 50 1 -0.22 0.29 -0.03 -0.11 -0.02 -0.02 -0.04 -0.08 -0.01 51 1 -0.01 0.09 -0.15 -0.08 -0.04 -0.04 -0.10 -0.02 0.02 52 1 -0.25 0.07 -0.12 -0.05 0.07 0.02 -0.04 0.05 -0.04 53 1 0.16 -0.02 -0.12 0.07 0.03 0.02 0.00 -0.06 -0.04 40 41 42 A A A Frequencies -- 637.0487 668.6288 701.4859 Red. masses -- 3.8109 4.9230 3.3043 Frc consts -- 0.9112 1.2967 0.9580 IR Inten -- 0.1650 7.9987 5.5117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.08 -0.01 0.04 -0.02 0.09 -0.01 -0.03 2 6 0.06 0.01 -0.04 0.03 0.04 0.12 0.05 0.00 -0.02 3 6 0.06 -0.05 -0.14 -0.11 0.02 -0.13 0.06 -0.02 0.07 4 6 0.03 0.05 0.04 -0.14 -0.03 -0.04 0.05 0.01 -0.09 5 6 -0.03 -0.05 -0.03 -0.13 0.13 0.21 -0.12 0.09 0.22 6 6 0.01 -0.02 0.04 0.17 -0.10 0.06 -0.07 -0.02 -0.06 7 6 0.00 0.06 0.09 0.17 -0.11 -0.06 -0.04 0.05 0.02 8 8 0.03 0.01 -0.03 -0.02 0.01 0.02 0.04 0.07 -0.02 9 1 0.03 -0.01 -0.06 -0.16 -0.14 0.06 0.09 0.08 -0.10 10 1 0.03 -0.08 -0.08 0.34 -0.11 -0.17 -0.02 -0.27 -0.50 11 6 -0.07 -0.02 -0.01 -0.10 -0.04 -0.03 -0.15 -0.05 -0.03 12 6 0.00 0.01 0.01 0.03 -0.03 -0.04 0.01 -0.01 -0.02 13 6 0.01 0.00 0.00 0.07 0.02 0.02 0.06 0.02 0.02 14 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.03 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.01 0.05 0.02 0.03 0.08 0.03 0.03 17 1 -0.01 0.00 0.01 -0.06 0.01 0.03 -0.05 0.01 0.03 18 1 -0.01 0.00 0.01 -0.05 0.02 0.03 -0.05 0.01 0.03 19 1 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 20 1 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.02 -0.02 -0.02 21 1 0.02 0.00 0.00 0.08 0.01 -0.01 0.09 0.02 0.00 22 1 0.02 0.00 -0.01 0.10 0.02 0.01 0.10 0.01 0.00 23 1 0.01 0.01 -0.01 0.12 -0.05 -0.05 0.10 -0.03 -0.11 24 1 0.01 0.02 0.01 0.12 -0.07 -0.09 0.10 0.01 -0.04 25 1 -0.13 -0.01 -0.04 0.07 -0.07 0.09 -0.16 -0.04 -0.12 26 1 -0.07 0.03 0.01 -0.10 -0.18 -0.09 -0.05 0.07 -0.02 27 1 0.07 0.14 0.29 -0.10 -0.12 -0.22 0.12 -0.15 -0.38 28 8 -0.08 -0.06 0.10 0.01 0.18 -0.05 0.01 -0.14 0.08 29 6 -0.08 -0.09 -0.02 0.04 -0.03 0.01 0.03 0.03 -0.01 30 6 0.01 -0.04 0.04 0.07 -0.11 0.10 -0.03 0.05 -0.05 31 1 0.02 0.03 0.03 0.07 -0.09 0.08 -0.04 -0.05 0.04 32 1 0.07 -0.11 0.18 0.10 -0.13 0.09 -0.12 0.12 -0.10 33 1 0.03 0.05 0.01 0.09 -0.14 0.12 -0.10 0.07 -0.07 34 6 0.01 -0.04 -0.09 0.01 0.00 -0.02 0.01 0.00 -0.01 35 1 0.04 0.06 0.06 0.00 0.02 -0.11 0.00 -0.06 -0.03 36 1 0.09 0.01 -0.10 -0.04 0.08 0.08 0.00 -0.06 -0.05 37 1 0.12 -0.06 -0.25 -0.01 0.02 -0.11 -0.03 0.00 0.09 38 6 0.00 0.02 0.03 -0.02 0.02 -0.08 0.00 0.02 0.05 39 6 0.06 0.05 0.03 -0.08 0.05 0.01 0.00 -0.01 0.00 40 6 0.05 0.03 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.02 41 6 0.00 -0.07 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 42 6 -0.02 0.19 -0.03 0.01 0.02 0.01 0.00 -0.02 0.01 43 1 0.16 0.30 -0.12 0.03 0.05 0.03 -0.10 -0.06 0.10 44 6 -0.06 -0.17 -0.07 -0.01 -0.04 -0.02 0.00 0.00 0.00 45 1 -0.08 -0.09 -0.04 -0.02 -0.01 -0.01 0.00 -0.04 -0.02 46 1 -0.09 -0.20 -0.07 -0.02 -0.04 -0.01 0.02 0.03 0.00 47 1 -0.12 -0.23 -0.06 -0.03 -0.06 -0.02 0.02 0.01 -0.02 48 1 0.13 0.12 0.05 0.05 0.04 0.01 -0.07 -0.02 -0.02 49 1 0.00 0.11 -0.06 -0.01 -0.05 -0.07 0.00 -0.01 0.04 50 1 0.00 0.19 0.00 -0.02 0.04 0.03 -0.08 0.00 -0.03 51 1 0.13 0.00 -0.09 -0.14 0.02 0.02 0.06 0.00 -0.04 52 1 0.02 -0.06 0.05 -0.09 0.03 -0.11 -0.03 0.05 0.03 53 1 0.05 0.22 0.10 -0.12 0.12 -0.08 0.15 -0.07 0.01 43 44 45 A A A Frequencies -- 725.1151 739.6114 767.1946 Red. masses -- 4.9599 1.0690 1.1433 Frc consts -- 1.5365 0.3445 0.3965 IR Inten -- 2.4537 2.1408 1.1947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.12 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.15 -0.12 -0.22 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.11 0.12 0.06 0.00 0.00 0.00 -0.01 0.01 -0.01 5 6 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.03 0.04 0.08 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.04 -0.11 -0.21 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.05 0.03 0.01 0.01 0.00 -0.02 -0.01 0.01 10 1 -0.03 0.16 0.24 -0.01 -0.01 0.01 0.03 0.02 -0.01 11 6 -0.12 -0.04 -0.02 -0.01 0.01 -0.01 0.01 -0.04 0.03 12 6 -0.01 0.00 0.01 0.00 0.03 -0.02 0.01 -0.05 0.03 13 6 0.02 0.01 0.01 0.00 0.04 -0.03 0.00 0.01 -0.01 14 6 0.00 -0.01 -0.02 0.00 0.03 -0.02 -0.01 0.05 -0.03 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.05 0.01 0.01 0.01 -0.03 0.02 0.00 -0.09 0.05 17 1 -0.01 0.00 0.02 0.12 -0.02 0.06 0.24 -0.04 0.09 18 1 -0.02 0.01 0.01 -0.11 -0.08 0.01 -0.22 -0.14 0.02 19 1 0.00 -0.01 -0.01 0.11 0.00 0.33 0.20 0.01 0.34 20 1 -0.01 -0.02 -0.02 -0.07 -0.31 -0.13 -0.16 -0.33 -0.13 21 1 0.03 0.01 -0.01 0.20 -0.01 0.40 -0.12 0.03 0.11 22 1 0.05 0.01 0.00 -0.15 -0.39 -0.14 0.12 -0.07 -0.09 23 1 0.02 0.00 -0.07 0.20 -0.02 0.31 -0.11 -0.02 -0.37 24 1 0.04 0.05 0.01 -0.16 -0.32 -0.10 0.07 0.34 0.17 25 1 -0.20 -0.02 -0.11 0.01 0.01 0.16 -0.02 -0.03 -0.30 26 1 -0.11 0.07 0.02 0.00 -0.14 -0.08 0.01 0.27 0.16 27 1 0.14 0.23 0.35 0.01 0.00 0.00 -0.03 0.02 0.00 28 8 0.03 -0.09 0.07 0.00 0.00 0.00 -0.01 0.01 0.00 29 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 6 -0.04 0.07 -0.08 0.00 0.00 0.00 0.00 -0.01 0.01 31 1 -0.05 0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 32 1 -0.09 0.10 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.07 0.07 -0.08 0.00 0.00 0.00 0.00 -0.01 0.01 34 6 -0.03 0.03 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 -0.02 0.06 0.15 0.00 0.00 0.01 0.00 -0.01 -0.02 36 1 0.00 0.03 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 0.00 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 -0.03 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 39 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.04 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.13 -0.08 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 -0.12 0.08 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 0.03 -0.04 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 53 1 -0.26 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 785.3083 798.7331 802.4825 Red. masses -- 2.1050 1.6395 2.1194 Frc consts -- 0.7648 0.6163 0.8041 IR Inten -- 1.4225 18.4477 2.3529 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.08 0.02 0.01 0.03 -0.01 -0.01 -0.09 2 6 0.00 0.06 0.08 0.01 0.00 -0.01 -0.01 0.03 0.06 3 6 -0.02 -0.01 -0.06 0.00 0.00 0.00 0.01 -0.02 -0.03 4 6 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 5 6 0.01 -0.02 -0.01 -0.03 0.03 0.07 -0.01 0.01 0.03 6 6 -0.02 0.00 0.00 0.01 -0.09 -0.15 0.01 -0.04 -0.05 7 6 -0.01 -0.01 -0.04 -0.01 0.04 0.07 0.01 0.00 0.00 8 8 0.00 0.00 0.01 0.01 -0.01 -0.02 0.01 0.01 -0.01 9 1 0.02 0.03 0.01 0.00 0.02 0.02 -0.01 0.01 0.03 10 1 -0.07 0.04 0.13 -0.14 0.44 0.81 -0.05 0.21 0.37 11 6 0.04 0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 13 6 -0.01 0.00 -0.01 0.02 0.01 0.01 0.01 0.00 0.01 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 0.01 17 1 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 22 1 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.02 0.01 -0.02 -0.04 0.01 -0.01 -0.02 24 1 -0.02 -0.02 -0.01 0.03 -0.01 -0.03 0.02 -0.01 -0.02 25 1 0.04 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 26 1 0.06 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 27 1 -0.05 0.04 0.13 -0.02 0.03 0.05 0.02 0.03 0.04 28 8 -0.06 -0.01 0.03 0.00 -0.01 0.01 0.01 0.00 0.01 29 6 0.00 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 30 6 0.02 -0.04 0.05 0.00 0.00 -0.01 0.00 0.01 0.00 31 1 0.02 -0.04 0.04 0.00 -0.01 0.01 0.00 0.01 0.00 32 1 0.02 -0.04 0.04 -0.02 0.02 -0.01 0.01 0.00 0.00 33 1 0.03 -0.06 0.06 -0.01 0.00 -0.01 0.00 0.01 -0.01 34 6 0.03 -0.03 -0.13 0.00 0.00 0.01 0.00 0.00 -0.01 35 1 0.03 -0.10 -0.17 0.00 0.01 0.01 0.00 -0.01 -0.01 36 1 0.03 -0.10 -0.19 -0.01 0.01 0.02 0.00 -0.01 -0.02 37 1 0.00 -0.03 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 38 6 -0.02 0.10 0.11 0.01 -0.01 -0.02 0.00 -0.01 0.03 39 6 0.03 0.01 -0.01 -0.02 0.03 -0.02 0.04 -0.11 0.07 40 6 0.03 0.01 -0.06 -0.04 0.02 -0.03 0.10 -0.08 0.11 41 6 -0.03 -0.01 0.05 0.02 0.00 0.02 -0.05 0.02 -0.07 42 6 0.03 0.00 -0.04 0.04 -0.01 0.02 -0.12 0.04 -0.05 43 1 -0.27 -0.07 0.45 0.08 0.00 -0.04 -0.23 0.00 0.06 44 6 -0.01 -0.01 0.02 0.00 -0.03 -0.01 0.01 0.09 0.01 45 1 -0.02 -0.17 -0.12 -0.01 -0.01 -0.01 0.04 0.05 0.05 46 1 0.08 0.19 0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.02 47 1 0.06 0.01 -0.10 -0.03 -0.07 -0.03 0.08 0.20 0.09 48 1 -0.31 -0.14 -0.07 -0.07 -0.02 -0.04 0.26 0.11 0.12 49 1 0.11 0.05 0.29 -0.03 0.02 0.01 0.05 -0.10 -0.13 50 1 -0.07 -0.18 -0.04 0.06 -0.08 0.02 -0.20 0.31 -0.06 51 1 0.01 0.06 0.07 -0.06 0.10 0.11 0.22 -0.32 -0.38 52 1 -0.04 0.21 0.08 0.03 -0.03 0.00 -0.11 0.05 -0.02 53 1 0.06 -0.20 -0.05 0.02 0.03 0.03 -0.05 -0.02 -0.11 49 50 51 A A A Frequencies -- 821.5632 851.5111 860.6911 Red. masses -- 3.0446 1.4585 1.3071 Frc consts -- 1.2108 0.6231 0.5705 IR Inten -- 2.2700 5.1934 4.8708 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.05 -0.06 0.03 0.00 0.01 -0.01 0.00 0.00 2 6 0.02 0.05 0.08 0.02 0.01 0.01 0.00 0.01 -0.01 3 6 -0.05 -0.06 -0.02 -0.02 0.04 0.03 0.01 0.03 0.04 4 6 -0.11 -0.09 0.04 -0.01 -0.03 -0.11 0.02 -0.05 -0.08 5 6 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.01 0.01 0.03 6 6 -0.08 0.05 -0.01 -0.01 0.01 0.02 0.00 -0.01 0.02 7 6 -0.04 -0.01 -0.05 0.00 -0.01 -0.02 -0.01 0.00 -0.01 8 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.05 0.06 -0.02 0.01 0.01 0.00 0.02 0.01 0.00 10 1 -0.14 -0.01 -0.04 0.00 -0.03 -0.05 -0.01 -0.06 -0.04 11 6 0.07 0.02 0.01 0.02 -0.04 0.04 -0.02 0.06 -0.03 12 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.02 13 6 -0.01 -0.02 -0.01 0.00 0.04 -0.03 0.02 -0.05 0.04 14 6 0.00 0.02 0.01 0.00 -0.02 0.02 0.00 0.02 -0.02 15 6 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.02 16 1 -0.05 -0.03 0.00 -0.03 0.07 -0.05 0.03 -0.10 0.07 17 1 0.05 -0.01 0.00 -0.19 0.02 -0.06 0.25 -0.03 0.08 18 1 -0.01 -0.02 -0.01 0.17 0.08 -0.02 -0.25 -0.12 0.03 19 1 0.04 0.01 0.03 -0.15 0.02 -0.03 0.21 -0.02 0.03 20 1 -0.02 -0.01 0.01 0.14 0.07 0.00 -0.21 -0.07 0.03 21 1 -0.05 -0.01 -0.03 0.12 0.01 0.14 -0.14 -0.02 -0.21 22 1 0.00 0.01 0.00 -0.10 -0.15 -0.06 0.14 0.21 0.10 23 1 -0.04 0.00 0.00 0.14 -0.04 -0.08 -0.16 0.03 0.11 24 1 0.01 0.02 0.01 -0.13 0.01 0.05 0.18 -0.07 -0.12 25 1 0.10 0.02 0.03 -0.03 -0.02 -0.19 0.06 0.04 0.25 26 1 0.05 -0.02 0.00 0.09 0.16 0.10 -0.03 -0.23 -0.15 27 1 -0.24 -0.03 0.05 -0.12 0.31 0.62 -0.04 0.22 0.53 28 8 0.04 0.01 0.00 -0.05 -0.01 0.00 0.00 -0.01 -0.01 29 6 0.03 -0.02 -0.02 0.03 0.03 0.01 0.00 0.00 0.00 30 6 -0.01 0.03 -0.04 0.02 0.00 0.02 0.00 0.00 0.00 31 1 -0.01 0.01 0.00 0.01 -0.08 0.05 0.00 0.00 0.00 32 1 -0.03 0.04 -0.02 -0.03 0.04 -0.06 0.00 0.00 0.00 33 1 -0.04 0.08 -0.07 -0.01 -0.06 0.03 -0.01 0.01 -0.01 34 6 -0.01 0.02 0.08 0.02 0.00 -0.03 0.00 0.00 0.00 35 1 -0.01 0.04 0.06 0.01 -0.05 -0.10 0.00 0.00 0.01 36 1 -0.03 0.06 0.13 -0.02 -0.03 -0.03 0.00 0.00 0.01 37 1 -0.02 0.03 0.05 -0.03 0.01 0.04 0.00 0.00 0.00 38 6 0.06 -0.11 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 39 6 -0.05 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 40 6 -0.14 0.00 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.00 41 6 0.04 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 42 6 0.06 0.08 0.04 -0.02 -0.03 0.04 0.00 0.00 -0.01 43 1 -0.10 0.03 0.26 0.10 -0.03 -0.21 -0.01 0.00 0.01 44 6 -0.01 -0.08 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 45 1 -0.04 -0.01 -0.05 0.01 0.07 0.05 0.00 -0.01 0.00 46 1 -0.04 0.01 -0.02 -0.03 -0.08 0.00 0.01 0.00 0.00 47 1 -0.08 -0.18 -0.10 -0.01 0.01 0.04 0.01 0.01 0.00 48 1 0.08 0.21 -0.02 0.08 0.02 0.01 -0.01 0.00 0.00 49 1 -0.16 -0.11 -0.27 -0.05 -0.02 -0.10 0.01 0.01 0.01 50 1 -0.21 0.32 -0.02 0.01 0.04 0.00 0.00 -0.01 0.00 51 1 0.30 0.03 -0.18 -0.02 -0.02 -0.02 0.00 0.00 0.00 52 1 -0.11 -0.11 -0.07 0.02 0.05 -0.02 0.00 -0.01 0.00 53 1 0.21 0.09 -0.06 0.03 0.05 0.00 -0.01 -0.01 0.00 52 53 54 A A A Frequencies -- 863.1643 902.2737 910.7533 Red. masses -- 1.8783 2.3905 2.0817 Frc consts -- 0.8245 1.1466 1.0174 IR Inten -- 16.9447 7.5153 4.8911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.07 0.00 -0.05 -0.04 0.00 0.02 2 6 -0.02 -0.04 -0.02 -0.01 -0.02 0.05 -0.01 0.01 -0.03 3 6 0.01 0.00 0.06 0.02 -0.06 0.03 -0.02 0.04 -0.03 4 6 0.02 -0.03 -0.06 0.00 -0.07 0.02 0.01 0.02 0.00 5 6 0.00 0.03 0.02 0.04 0.03 0.00 0.03 -0.01 -0.01 6 6 0.03 0.02 0.00 -0.03 0.07 -0.04 0.02 -0.02 0.02 7 6 0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 8 8 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.01 9 1 -0.05 -0.04 0.02 -0.02 0.00 0.00 0.01 -0.01 0.00 10 1 0.08 0.04 -0.03 -0.03 0.08 -0.03 0.01 -0.04 0.01 11 6 -0.04 -0.04 0.01 -0.02 -0.02 -0.03 0.04 -0.01 -0.02 12 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.05 0.01 0.02 13 6 0.01 0.04 0.00 -0.02 0.06 0.09 -0.04 0.07 0.12 14 6 0.00 -0.02 -0.01 -0.03 -0.05 -0.07 -0.05 -0.06 -0.09 15 6 0.01 -0.02 0.00 0.08 -0.02 -0.05 0.11 -0.03 -0.07 16 1 0.06 0.07 -0.02 0.44 0.12 0.09 0.60 0.14 0.13 17 1 -0.15 0.02 -0.02 -0.12 0.03 0.10 -0.13 0.04 0.15 18 1 0.10 0.07 0.00 -0.10 0.07 0.08 -0.15 0.09 0.11 19 1 -0.12 0.01 -0.02 -0.14 -0.02 -0.01 -0.18 -0.03 -0.01 20 1 0.09 0.03 -0.02 -0.12 -0.02 -0.02 -0.19 -0.03 -0.01 21 1 0.08 0.02 0.12 -0.04 0.07 0.11 -0.09 0.08 0.13 22 1 -0.05 -0.09 -0.03 -0.04 0.04 0.10 -0.09 0.08 0.15 23 1 0.09 -0.03 -0.08 0.00 -0.01 -0.01 -0.02 0.00 0.02 24 1 -0.07 0.03 0.04 -0.01 0.01 0.01 -0.03 0.00 0.01 25 1 -0.04 -0.03 -0.14 0.01 -0.03 -0.05 0.07 -0.02 -0.04 26 1 -0.03 0.09 0.06 -0.02 -0.02 -0.03 0.09 -0.02 -0.05 27 1 -0.08 0.17 0.31 -0.11 0.00 0.09 0.07 -0.02 -0.05 28 8 0.09 0.03 -0.03 0.12 0.03 -0.04 -0.10 -0.02 0.02 29 6 -0.03 -0.06 -0.03 -0.13 0.00 0.03 0.07 0.02 0.00 30 6 -0.03 0.01 -0.04 -0.05 -0.03 0.03 0.03 0.02 0.00 31 1 -0.01 0.11 -0.06 -0.03 0.21 -0.20 0.01 -0.13 0.10 32 1 0.05 -0.06 0.10 0.15 -0.16 0.14 -0.09 0.10 -0.11 33 1 0.00 0.13 -0.08 0.14 -0.06 0.07 -0.06 -0.03 0.00 34 6 -0.03 0.01 0.07 -0.03 -0.02 -0.05 0.03 0.01 0.00 35 1 -0.02 0.10 0.17 0.00 0.04 0.13 0.00 -0.06 -0.13 36 1 0.01 0.08 0.11 0.07 -0.04 -0.13 -0.04 0.00 0.04 37 1 0.03 0.00 -0.06 0.07 -0.05 -0.12 -0.05 0.03 0.08 38 6 -0.02 -0.06 0.01 -0.01 0.06 0.04 0.02 -0.03 -0.02 39 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 40 6 0.05 0.02 -0.01 0.00 0.01 -0.02 -0.05 -0.01 0.01 41 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 42 6 0.05 0.08 -0.09 -0.04 -0.03 0.07 0.04 0.01 -0.03 43 1 -0.25 0.06 0.51 0.21 0.02 -0.37 -0.12 -0.02 0.26 44 6 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.01 0.00 0.01 45 1 -0.03 -0.14 -0.11 0.01 0.06 0.05 -0.01 0.02 -0.02 46 1 0.07 0.17 0.01 -0.04 -0.08 -0.01 0.00 0.07 0.01 47 1 0.03 -0.03 -0.10 -0.02 -0.01 0.04 -0.02 -0.04 -0.04 48 1 -0.12 0.00 -0.02 -0.05 -0.07 -0.02 0.07 0.09 0.01 49 1 0.09 -0.01 0.14 0.00 0.07 0.06 -0.07 -0.06 -0.13 50 1 -0.02 -0.02 0.00 -0.06 -0.07 -0.03 0.05 0.10 0.03 51 1 0.03 0.03 0.02 0.03 0.03 0.01 0.04 -0.01 -0.02 52 1 -0.04 -0.15 0.02 -0.05 0.19 0.00 0.06 -0.08 0.00 53 1 -0.09 -0.11 0.00 0.08 0.07 -0.05 -0.06 -0.04 0.01 55 56 57 A A A Frequencies -- 930.2996 942.8404 951.4758 Red. masses -- 1.9641 1.9499 1.5883 Frc consts -- 1.0015 1.0213 0.8472 IR Inten -- 5.5280 4.3883 0.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.07 -0.01 0.12 0.04 0.00 0.06 2 6 0.03 0.05 0.01 0.04 -0.02 0.01 0.03 0.00 0.01 3 6 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 4 6 -0.05 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 -0.05 0.03 -0.02 -0.03 0.02 -0.01 7 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.03 0.02 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 10 1 -0.03 -0.02 0.01 -0.08 0.01 -0.02 -0.04 0.01 -0.01 11 6 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 0.04 0.02 0.02 0.00 0.01 0.02 0.00 0.00 17 1 -0.05 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.01 18 1 -0.02 0.03 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 19 1 -0.06 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.03 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 21 1 -0.04 0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 24 1 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 25 1 0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.04 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 27 1 -0.07 -0.01 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 0.00 28 8 -0.02 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 0.00 29 6 0.07 -0.06 -0.06 -0.06 0.05 -0.05 0.01 -0.03 0.08 30 6 0.04 0.00 -0.06 0.05 -0.07 0.05 -0.06 0.09 0.00 31 1 0.04 -0.14 0.22 0.05 -0.15 0.19 -0.08 0.17 -0.34 32 1 -0.08 0.05 0.05 0.00 -0.04 0.09 0.03 0.07 -0.25 33 1 -0.16 0.23 -0.17 -0.04 0.00 0.01 0.14 -0.26 0.16 34 6 -0.01 0.02 0.09 -0.06 0.04 -0.01 0.06 -0.08 -0.01 35 1 -0.01 0.04 0.07 0.00 0.04 0.34 0.01 0.03 -0.34 36 1 -0.04 0.07 0.15 0.14 -0.14 -0.29 -0.12 0.23 0.36 37 1 -0.01 0.02 0.06 0.10 -0.04 0.12 -0.07 0.02 -0.35 38 6 -0.06 -0.03 0.00 0.04 0.06 -0.08 0.01 0.00 -0.04 39 6 -0.03 -0.01 -0.03 -0.07 0.01 -0.05 -0.06 0.01 -0.04 40 6 0.16 0.04 0.00 0.02 -0.02 0.08 0.05 0.00 0.05 41 6 -0.05 0.03 0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.01 42 6 -0.05 0.02 0.02 0.02 -0.01 -0.06 0.00 0.02 -0.03 43 1 0.11 0.02 -0.36 -0.28 -0.14 0.23 -0.13 -0.05 0.07 44 6 -0.04 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 -0.01 -0.02 45 1 0.02 -0.19 -0.01 0.02 -0.14 0.00 0.01 -0.13 -0.01 46 1 0.04 -0.14 -0.02 0.04 -0.13 -0.02 0.03 -0.10 -0.02 47 1 0.09 0.17 0.09 0.09 0.16 0.07 0.07 0.12 0.05 48 1 -0.18 -0.17 -0.02 0.19 0.04 0.08 0.07 -0.03 0.04 49 1 0.22 0.10 0.34 0.00 -0.12 -0.12 0.06 -0.07 0.00 50 1 -0.12 -0.22 -0.06 0.17 0.01 0.04 0.06 -0.05 0.01 51 1 -0.12 -0.03 0.02 -0.35 -0.11 0.02 -0.22 -0.04 0.03 52 1 -0.18 -0.14 -0.02 0.22 -0.01 0.01 0.10 -0.01 -0.01 53 1 0.15 0.04 0.03 0.12 -0.10 0.15 0.08 -0.01 0.08 58 59 60 A A A Frequencies -- 982.8890 991.5425 1013.4181 Red. masses -- 1.3087 2.2454 3.5364 Frc consts -- 0.7449 1.3007 2.1399 IR Inten -- 7.4200 2.0560 0.9627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 0.01 0.00 0.03 0.00 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 4 6 -0.01 0.03 -0.01 0.00 0.03 -0.01 -0.02 0.08 -0.02 5 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.04 -0.08 6 6 -0.01 0.01 -0.01 -0.02 -0.03 0.02 -0.02 -0.07 0.05 7 6 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 8 8 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 0.03 -0.02 9 1 -0.03 -0.01 0.01 0.02 0.03 -0.01 0.02 0.03 -0.02 10 1 0.01 0.03 -0.01 -0.06 -0.06 0.02 -0.03 -0.13 -0.02 11 6 0.02 -0.07 0.05 0.02 0.04 0.00 0.01 0.14 0.22 12 6 0.00 0.06 -0.04 0.01 -0.02 0.00 -0.04 -0.15 -0.22 13 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.13 0.03 0.02 14 6 0.00 -0.03 0.02 0.00 0.01 -0.01 0.13 0.04 0.04 15 6 0.00 0.05 -0.03 0.01 -0.02 0.01 -0.10 -0.06 -0.07 16 1 0.02 -0.12 0.08 0.03 0.05 -0.02 0.30 0.09 0.08 17 1 0.29 -0.02 0.08 -0.11 0.01 -0.02 -0.35 0.01 0.13 18 1 -0.27 -0.12 0.02 0.08 0.05 0.00 -0.36 0.06 0.10 19 1 0.22 -0.08 -0.23 -0.10 0.03 0.09 -0.06 0.08 0.13 20 1 -0.23 0.14 0.19 0.06 -0.05 -0.06 -0.06 0.08 0.13 21 1 0.26 -0.07 -0.20 -0.12 0.03 0.08 -0.07 0.07 0.10 22 1 -0.27 0.11 0.18 0.08 -0.03 -0.05 -0.07 0.06 0.11 23 1 0.27 0.00 0.09 -0.11 0.00 -0.02 -0.11 -0.13 -0.16 24 1 -0.25 -0.12 0.00 0.10 0.03 -0.02 -0.11 -0.11 -0.18 25 1 -0.15 -0.03 -0.19 0.07 0.03 0.08 0.00 0.14 0.19 26 1 0.16 0.19 0.10 0.01 -0.06 -0.04 0.00 0.11 0.21 27 1 -0.03 0.03 -0.05 0.02 0.02 0.00 -0.05 0.04 -0.15 28 8 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.04 -0.01 0.00 29 6 0.01 -0.01 -0.01 0.03 -0.06 -0.01 -0.02 0.01 0.00 30 6 0.00 -0.01 -0.01 -0.03 -0.03 -0.06 -0.01 0.00 0.01 31 1 0.00 0.02 0.00 0.01 0.13 0.01 -0.01 0.03 -0.05 32 1 0.02 -0.03 0.05 0.08 -0.13 0.24 0.01 -0.01 -0.02 33 1 0.00 0.05 -0.03 -0.03 0.28 -0.17 0.03 -0.05 0.04 34 6 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.01 0.00 -0.01 35 1 0.00 0.01 0.00 -0.01 0.05 0.03 0.00 0.01 0.03 36 1 -0.01 0.02 0.03 -0.01 0.07 0.12 0.02 -0.01 -0.04 37 1 0.00 0.00 -0.01 0.01 -0.01 -0.10 0.01 -0.01 0.00 38 6 0.02 0.01 0.01 0.10 0.07 0.05 -0.01 0.00 -0.01 39 6 -0.01 0.03 0.01 -0.04 0.17 0.01 0.00 -0.02 0.00 40 6 0.01 -0.02 -0.01 0.00 -0.15 -0.01 0.00 0.02 0.00 41 6 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 42 6 -0.02 0.02 0.00 -0.10 0.05 -0.02 0.01 0.00 0.00 43 1 0.00 0.03 -0.05 -0.07 0.04 -0.10 0.01 0.00 0.01 44 6 0.01 0.00 0.01 0.05 0.03 0.02 0.00 0.00 0.00 45 1 -0.01 0.04 0.00 -0.01 0.23 0.03 0.00 -0.02 -0.01 46 1 -0.01 0.05 0.01 -0.06 0.14 0.03 0.01 0.01 0.00 47 1 -0.02 -0.05 -0.02 -0.08 -0.13 -0.05 0.00 -0.01 -0.01 48 1 -0.01 -0.05 -0.01 0.11 -0.25 -0.02 -0.02 0.04 0.00 49 1 0.02 -0.06 0.01 0.02 -0.30 -0.12 0.00 0.04 0.02 50 1 0.00 0.00 0.01 0.15 0.03 0.10 -0.03 0.00 -0.01 51 1 -0.02 0.04 0.03 -0.19 0.20 0.19 0.02 -0.03 -0.03 52 1 0.00 0.01 0.00 0.16 0.08 0.07 -0.02 0.00 -0.01 53 1 0.00 -0.02 -0.01 0.06 -0.15 0.01 -0.03 0.02 -0.01 61 62 63 A A A Frequencies -- 1020.5923 1022.5469 1030.0725 Red. masses -- 3.8156 1.4914 2.2943 Frc consts -- 2.3416 0.9188 1.4343 IR Inten -- 18.5511 1.8182 5.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.01 0.03 -0.03 0.02 -0.13 -0.03 2 6 0.01 -0.07 0.03 -0.01 0.01 -0.01 0.01 -0.03 0.05 3 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.03 0.19 -0.10 -0.01 0.03 -0.02 0.04 0.00 0.01 5 6 -0.14 -0.02 -0.01 -0.02 0.00 -0.01 0.02 -0.01 0.01 6 6 -0.07 -0.19 0.09 0.01 -0.04 0.02 -0.03 0.03 -0.02 7 6 -0.03 -0.05 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 8 8 0.06 0.09 -0.04 0.00 0.00 0.00 0.01 0.02 -0.01 9 1 0.04 0.08 -0.04 0.01 0.01 0.00 -0.03 -0.02 0.01 10 1 -0.16 -0.26 0.11 0.01 -0.04 0.02 -0.06 0.02 -0.01 11 6 0.13 0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 12 6 0.13 0.03 0.03 0.02 0.00 0.00 -0.02 0.00 0.01 13 6 -0.13 -0.03 -0.03 -0.02 0.00 0.00 0.01 0.00 0.01 14 6 -0.13 -0.01 0.00 -0.02 0.00 0.00 0.01 0.01 -0.01 15 6 0.12 0.02 0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 16 1 0.07 0.02 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 17 1 0.14 0.01 -0.02 0.03 0.00 0.00 -0.05 0.00 -0.01 18 1 0.20 0.02 -0.02 0.01 0.00 0.00 0.02 0.01 0.00 19 1 -0.16 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.03 20 1 -0.11 -0.04 -0.03 -0.03 0.01 0.01 0.05 -0.02 -0.03 21 1 -0.18 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.02 22 1 -0.09 -0.04 -0.05 -0.04 0.00 0.00 0.07 0.00 -0.02 23 1 0.10 0.04 0.04 0.04 0.00 0.00 -0.07 0.01 0.03 24 1 0.20 0.03 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 25 1 0.16 0.02 0.02 0.04 0.00 -0.01 -0.05 0.01 0.02 26 1 0.20 0.00 -0.04 0.01 0.01 0.01 0.02 -0.03 -0.04 27 1 -0.19 0.24 -0.14 -0.05 0.04 -0.03 0.10 -0.02 0.03 28 8 0.09 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 29 6 -0.04 0.03 0.00 0.00 -0.02 0.01 -0.01 0.05 0.01 30 6 0.00 0.01 0.05 -0.07 -0.05 -0.04 -0.01 0.00 0.05 31 1 -0.02 0.00 -0.09 -0.01 0.28 -0.10 -0.02 0.05 -0.10 32 1 0.00 0.04 -0.12 0.19 -0.26 0.35 0.04 -0.01 -0.05 33 1 0.06 -0.19 0.13 0.07 0.26 -0.13 0.09 -0.15 0.11 34 6 -0.03 0.00 -0.02 0.07 0.05 0.01 0.05 0.08 -0.03 35 1 0.00 0.06 0.15 0.01 -0.19 -0.29 0.01 -0.20 -0.18 36 1 0.07 -0.01 -0.08 -0.13 -0.11 0.00 -0.06 -0.19 -0.20 37 1 0.06 -0.03 -0.07 -0.15 0.09 0.35 -0.12 0.08 0.42 38 6 -0.01 -0.02 -0.03 0.01 -0.01 0.03 -0.03 -0.13 -0.05 39 6 -0.01 -0.02 0.03 -0.01 -0.04 -0.05 -0.05 0.00 -0.05 40 6 0.02 0.03 -0.03 -0.03 0.03 0.05 0.07 0.06 0.05 41 6 0.00 0.00 0.00 0.01 0.03 0.01 0.02 0.02 0.01 42 6 0.00 0.01 0.00 0.04 -0.01 0.01 -0.07 0.15 0.01 43 1 0.02 0.00 -0.09 0.01 0.01 0.16 -0.02 0.16 -0.12 44 6 0.00 -0.02 0.02 -0.03 0.00 -0.05 0.05 -0.07 0.02 45 1 -0.03 -0.05 -0.06 0.04 -0.07 0.07 -0.05 0.16 -0.05 46 1 0.03 0.12 0.02 -0.01 -0.27 -0.04 -0.07 0.19 0.02 47 1 -0.01 -0.06 -0.07 0.06 0.15 0.12 -0.15 -0.34 -0.16 48 1 -0.12 0.06 -0.03 0.13 0.01 0.05 0.01 0.06 0.04 49 1 0.05 0.02 0.10 -0.07 0.06 -0.09 0.08 0.08 0.10 50 1 -0.11 0.04 -0.02 0.05 -0.10 -0.02 0.07 -0.09 0.00 51 1 0.07 -0.05 -0.07 -0.08 -0.02 0.03 -0.15 0.01 0.05 52 1 -0.10 -0.03 -0.06 0.10 0.09 0.05 0.03 -0.15 -0.02 53 1 -0.07 0.03 -0.02 -0.03 0.05 -0.04 0.05 -0.24 0.00 64 65 66 A A A Frequencies -- 1039.3302 1047.3543 1059.3942 Red. masses -- 1.6480 2.8812 1.7127 Frc consts -- 1.0488 1.8621 1.1325 IR Inten -- 5.0116 7.0100 3.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.01 0.00 0.00 0.01 0.03 0.09 2 6 0.00 0.04 0.00 0.01 0.02 -0.01 0.04 -0.04 0.01 3 6 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 4 6 -0.02 -0.01 0.00 0.02 -0.08 0.05 0.01 -0.02 0.01 5 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 6 6 0.01 -0.01 0.01 0.02 0.09 -0.04 -0.04 0.03 -0.02 7 6 0.00 0.01 -0.01 0.02 0.02 -0.01 0.00 -0.02 0.01 8 8 -0.01 -0.02 0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 9 1 0.02 0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.02 0.00 10 1 0.03 0.00 0.01 0.10 0.13 -0.07 -0.04 0.03 -0.02 11 6 0.00 0.01 0.02 -0.10 0.07 0.13 0.00 0.00 0.00 12 6 0.03 -0.01 -0.02 0.19 -0.06 -0.13 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.01 -0.09 -0.05 -0.06 0.00 0.00 0.00 14 6 -0.03 0.00 0.01 -0.15 0.00 0.03 0.00 0.00 0.00 15 6 0.02 0.01 0.00 0.12 0.02 0.01 0.00 0.00 0.00 16 1 0.02 0.00 0.01 0.12 0.02 0.01 0.00 0.01 0.00 17 1 0.05 0.00 0.01 0.16 0.01 0.00 -0.02 0.00 0.00 18 1 0.01 0.00 0.00 0.16 0.02 0.00 0.01 0.01 0.00 19 1 -0.03 0.00 -0.01 -0.23 0.01 0.05 -0.01 0.01 0.02 20 1 -0.05 0.01 0.02 -0.23 0.01 0.06 0.01 -0.01 -0.01 21 1 0.00 -0.01 -0.01 -0.15 -0.04 -0.05 -0.04 0.00 0.01 22 1 -0.06 -0.01 0.00 -0.16 -0.06 -0.04 0.03 0.00 -0.01 23 1 0.07 -0.01 -0.04 0.29 -0.08 -0.18 -0.03 0.01 0.02 24 1 0.02 0.00 -0.01 0.28 -0.08 -0.18 0.03 -0.01 -0.02 25 1 0.01 0.01 0.01 -0.24 0.10 0.19 -0.05 0.01 0.02 26 1 -0.04 0.02 0.04 -0.24 0.10 0.20 0.03 0.00 -0.01 27 1 -0.05 0.00 0.00 0.14 -0.13 0.06 0.05 -0.03 0.02 28 8 0.03 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.02 0.00 29 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 -0.02 30 6 0.03 0.01 -0.03 0.00 0.00 0.01 -0.03 -0.05 -0.03 31 1 0.02 -0.09 0.11 0.00 0.00 -0.01 0.01 0.11 0.00 32 1 -0.07 0.07 -0.02 0.00 0.01 -0.02 0.11 -0.16 0.21 33 1 -0.10 0.08 -0.08 0.01 -0.03 0.02 0.02 0.18 -0.10 34 6 -0.02 -0.04 0.02 0.01 0.02 -0.01 0.04 -0.01 0.03 35 1 -0.01 0.10 0.07 0.00 -0.05 -0.05 0.00 -0.03 -0.17 36 1 0.02 0.11 0.13 -0.01 -0.05 -0.05 -0.09 0.05 0.16 37 1 0.05 -0.03 -0.24 -0.03 0.02 0.10 -0.07 0.04 0.04 38 6 -0.06 0.06 0.04 0.00 -0.03 -0.01 0.00 0.10 -0.05 39 6 0.03 -0.07 -0.08 0.00 0.03 0.01 -0.01 -0.06 0.02 40 6 -0.03 0.07 0.07 0.01 -0.03 -0.01 0.00 0.05 -0.02 41 6 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.05 42 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.07 -0.03 43 1 -0.10 0.00 0.14 0.02 0.01 -0.03 -0.06 -0.15 -0.16 44 6 0.09 -0.02 -0.02 -0.01 0.01 0.01 0.03 -0.01 0.10 45 1 0.01 0.41 0.13 0.00 -0.06 -0.03 -0.08 -0.04 -0.19 46 1 -0.18 -0.05 0.00 0.03 0.03 0.00 0.09 0.47 0.07 47 1 -0.18 -0.29 -0.03 0.03 0.05 0.00 -0.03 -0.19 -0.22 48 1 0.14 0.10 0.08 -0.01 -0.04 -0.01 -0.14 0.30 0.00 49 1 -0.16 0.40 -0.06 0.04 -0.11 0.00 -0.01 0.13 0.05 50 1 0.09 -0.15 -0.05 0.03 0.04 0.02 -0.08 0.11 -0.02 51 1 -0.19 -0.14 -0.01 0.04 0.07 0.03 -0.10 -0.26 -0.18 52 1 0.04 0.07 0.07 0.00 -0.04 -0.01 -0.02 0.12 -0.07 53 1 0.12 -0.21 0.05 -0.01 0.02 0.00 -0.02 0.13 0.05 67 68 69 A A A Frequencies -- 1071.5844 1072.4291 1079.1574 Red. masses -- 2.3161 2.5920 2.0260 Frc consts -- 1.5670 1.7564 1.3902 IR Inten -- 3.1402 108.0035 12.1044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.05 0.09 2 6 0.00 0.02 -0.01 -0.01 0.16 -0.07 0.06 0.02 -0.01 3 6 0.00 0.01 0.00 0.00 0.05 -0.03 0.00 0.01 0.00 4 6 -0.01 0.00 0.00 -0.08 -0.02 0.00 -0.03 -0.02 0.01 5 6 0.00 0.00 -0.02 -0.02 0.03 -0.02 -0.01 0.00 0.00 6 6 0.01 -0.01 0.01 0.09 -0.06 0.05 -0.02 0.00 -0.01 7 6 0.00 0.01 -0.01 -0.02 0.08 -0.05 0.00 0.00 0.00 8 8 -0.01 -0.01 0.01 -0.04 -0.08 0.04 0.00 0.00 0.00 9 1 0.03 0.02 -0.01 0.17 0.12 -0.05 0.03 0.02 -0.01 10 1 0.01 -0.02 0.00 0.12 -0.03 0.05 -0.02 0.01 -0.01 11 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.01 12 6 -0.14 -0.03 -0.01 0.02 0.00 0.02 -0.01 0.00 0.01 13 6 0.19 -0.03 -0.08 -0.03 0.02 0.01 0.00 0.00 0.00 14 6 -0.17 0.03 0.09 0.03 -0.03 0.00 0.00 0.00 0.00 15 6 0.11 0.03 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 16 1 0.08 0.01 0.02 -0.01 -0.03 0.02 0.01 0.00 0.00 17 1 0.17 0.02 0.02 0.04 -0.01 0.02 0.00 0.00 0.01 18 1 0.15 0.02 0.01 -0.09 -0.04 0.00 -0.01 0.00 0.00 19 1 -0.34 0.07 0.17 0.11 -0.04 -0.12 0.00 0.00 -0.01 20 1 -0.35 0.09 0.19 0.02 0.04 0.03 -0.01 0.01 0.01 21 1 0.38 -0.07 -0.18 0.08 0.00 0.02 0.02 0.00 0.00 22 1 0.34 -0.08 -0.17 -0.19 0.00 0.06 -0.01 0.00 0.00 23 1 -0.24 -0.01 0.02 0.16 -0.03 -0.10 0.00 0.00 0.00 24 1 -0.28 0.00 0.05 -0.09 0.07 0.10 -0.03 0.01 0.02 25 1 0.10 -0.02 -0.06 0.24 -0.03 -0.06 0.06 -0.01 -0.02 26 1 0.03 -0.03 -0.03 -0.18 0.00 0.06 0.00 0.00 0.00 27 1 -0.03 0.00 -0.02 -0.21 0.02 -0.03 -0.06 -0.02 0.00 28 8 0.02 -0.01 0.01 0.11 -0.10 0.05 0.03 -0.01 0.02 29 6 -0.01 0.00 0.00 -0.06 0.00 0.02 -0.02 0.01 -0.04 30 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.03 -0.01 0.04 31 1 0.00 0.01 -0.01 -0.03 0.06 -0.10 -0.02 0.08 -0.11 32 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 -0.06 0.01 33 1 0.00 -0.01 0.01 0.04 -0.07 0.06 0.08 -0.10 0.08 34 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.03 0.04 0.01 35 1 0.00 -0.01 0.00 0.00 -0.06 -0.01 0.00 -0.09 -0.13 36 1 0.00 -0.01 -0.01 -0.01 -0.09 -0.12 -0.07 -0.06 -0.01 37 1 0.00 0.00 0.01 -0.03 0.02 0.13 -0.09 0.06 0.22 38 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.09 -0.02 -0.07 39 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.06 0.06 0.05 40 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 -0.05 -0.05 41 6 0.00 0.00 -0.01 0.01 -0.02 -0.07 -0.08 -0.07 0.05 42 6 -0.01 0.00 0.00 -0.05 -0.02 0.00 -0.01 -0.05 -0.09 43 1 0.00 0.00 -0.03 0.01 -0.03 -0.19 -0.26 -0.19 0.09 44 6 0.00 0.00 0.02 0.00 0.00 0.09 0.09 0.04 -0.05 45 1 -0.01 -0.03 -0.03 -0.07 -0.13 -0.19 0.07 0.45 0.23 46 1 0.02 0.07 0.01 0.13 0.41 0.06 -0.20 -0.17 -0.01 47 1 0.01 -0.01 -0.03 0.03 -0.07 -0.17 -0.13 -0.10 0.11 48 1 0.00 0.03 0.00 0.01 0.13 0.02 -0.06 -0.21 -0.06 49 1 0.00 -0.02 0.00 0.03 -0.10 -0.03 0.02 0.10 0.09 50 1 0.02 0.01 0.01 0.18 0.07 0.05 0.00 0.06 0.02 51 1 -0.02 0.00 0.00 -0.09 0.01 0.03 0.16 0.09 0.02 52 1 0.02 -0.01 0.01 0.13 -0.07 0.06 -0.31 -0.09 -0.14 53 1 0.02 -0.01 0.01 0.13 -0.07 0.08 0.03 0.18 0.07 70 71 72 A A A Frequencies -- 1115.7007 1129.3172 1135.1253 Red. masses -- 2.3887 1.4826 2.6207 Frc consts -- 1.7519 1.1140 1.9896 IR Inten -- 4.5198 1.5482 39.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.01 -0.06 0.02 -0.03 0.13 -0.06 2 6 -0.04 0.01 -0.03 -0.02 -0.03 0.01 0.08 -0.02 0.02 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 4 6 0.01 0.00 0.00 0.05 -0.02 0.01 0.00 -0.05 0.02 5 6 0.02 0.01 0.00 0.00 0.03 -0.01 -0.04 0.02 0.01 6 6 0.04 -0.02 0.02 -0.03 -0.03 0.01 -0.08 0.02 -0.02 7 6 -0.02 0.03 -0.02 0.00 -0.01 0.01 0.02 -0.07 0.05 8 8 -0.02 -0.03 0.01 0.01 0.02 -0.01 0.04 0.05 -0.02 9 1 0.07 0.06 -0.02 -0.02 -0.02 0.00 -0.14 -0.12 0.05 10 1 0.04 -0.03 0.02 -0.16 -0.13 0.04 -0.09 0.01 -0.02 11 6 -0.02 0.02 -0.01 -0.02 0.09 -0.05 0.02 0.02 -0.06 12 6 0.00 -0.01 0.00 0.00 -0.05 0.02 0.04 0.00 0.06 13 6 0.00 0.01 0.00 0.00 0.05 -0.02 -0.02 -0.02 -0.08 14 6 0.00 -0.01 0.00 0.00 -0.04 0.01 0.04 0.03 0.08 15 6 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 -0.06 16 1 -0.02 -0.02 0.00 -0.03 -0.05 0.02 0.21 0.03 0.05 17 1 0.04 0.00 0.00 0.12 0.00 0.01 -0.10 0.01 0.10 18 1 0.00 -0.02 -0.01 -0.07 -0.05 -0.01 -0.20 0.03 0.06 19 1 0.02 -0.02 -0.04 0.05 -0.05 -0.14 -0.05 0.05 0.05 20 1 0.00 0.02 0.01 -0.03 0.08 0.07 -0.09 0.10 0.16 21 1 0.06 0.00 0.00 0.22 0.00 0.03 0.02 -0.03 -0.01 22 1 -0.04 -0.01 0.01 -0.19 -0.06 0.02 -0.18 -0.05 -0.03 23 1 0.05 -0.02 -0.07 0.15 -0.08 -0.24 0.02 0.01 -0.04 24 1 -0.03 0.03 0.03 -0.14 0.14 0.16 -0.12 0.11 0.16 25 1 0.08 -0.01 0.00 0.48 -0.02 0.00 0.24 -0.02 0.00 26 1 -0.13 -0.02 0.03 -0.47 -0.09 0.07 -0.23 -0.05 0.02 27 1 0.03 -0.01 0.00 0.24 -0.07 0.08 0.15 -0.09 0.09 28 8 -0.02 -0.03 0.00 -0.02 0.02 -0.01 -0.02 0.03 -0.01 29 6 0.04 0.01 0.03 0.00 0.01 -0.01 0.01 -0.01 0.01 30 6 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 31 1 -0.02 0.09 -0.08 0.01 -0.01 0.03 0.00 -0.04 0.00 32 1 0.06 -0.04 0.01 0.01 -0.02 0.04 -0.05 0.07 -0.08 33 1 0.06 -0.02 0.03 -0.01 0.03 -0.02 -0.01 -0.05 0.03 34 6 -0.04 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 35 1 0.00 0.03 0.15 0.00 0.01 -0.04 0.00 -0.01 0.05 36 1 0.09 -0.03 -0.13 -0.02 0.03 0.06 0.03 -0.03 -0.06 37 1 0.08 -0.04 -0.02 -0.02 0.01 -0.03 0.03 -0.02 0.03 38 6 0.22 -0.02 0.01 -0.02 0.04 -0.04 0.01 -0.09 0.09 39 6 -0.16 -0.04 0.05 0.03 -0.01 0.02 -0.04 0.02 -0.07 40 6 0.06 0.08 -0.03 -0.01 -0.01 -0.02 0.00 0.03 0.07 41 6 -0.06 0.01 0.07 0.01 0.04 0.02 0.00 -0.10 -0.06 42 6 0.00 -0.03 -0.04 0.02 0.04 0.02 -0.03 -0.08 -0.04 43 1 -0.06 -0.06 -0.01 0.00 0.01 -0.01 0.02 0.00 0.07 44 6 0.07 -0.02 -0.04 -0.01 -0.02 -0.02 0.02 0.05 0.05 45 1 0.03 0.28 0.13 0.00 -0.05 0.01 -0.01 0.04 -0.03 46 1 -0.16 -0.12 -0.01 -0.01 -0.08 -0.02 0.05 0.18 0.04 47 1 -0.13 -0.18 0.04 0.00 0.00 0.01 0.05 0.05 -0.02 48 1 -0.22 0.08 -0.03 -0.02 -0.01 -0.02 0.12 -0.03 0.06 49 1 0.14 -0.03 0.20 0.00 -0.04 0.00 -0.05 0.12 -0.04 50 1 -0.41 -0.04 -0.05 0.01 0.08 0.01 0.00 -0.23 -0.04 51 1 -0.17 -0.18 -0.14 0.04 -0.05 -0.04 -0.05 0.16 0.14 52 1 0.27 -0.03 0.04 -0.08 0.09 -0.07 0.13 -0.18 0.16 53 1 -0.15 0.23 -0.11 -0.01 -0.13 0.03 -0.05 0.30 -0.10 73 74 75 A A A Frequencies -- 1137.7144 1167.4386 1170.8485 Red. masses -- 2.3812 2.1167 1.6378 Frc consts -- 1.8160 1.6997 1.3228 IR Inten -- 21.1858 64.5095 0.7180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 -0.04 -0.04 0.03 0.03 0.02 0.02 2 6 0.03 -0.01 0.01 0.07 -0.01 -0.01 -0.06 -0.02 -0.01 3 6 0.01 -0.02 0.01 -0.02 0.07 -0.03 0.01 -0.03 0.02 4 6 0.00 0.00 0.01 -0.04 -0.04 0.02 0.03 0.03 -0.01 5 6 0.01 -0.01 -0.03 -0.09 -0.02 -0.01 0.06 0.01 0.01 6 6 -0.03 -0.01 0.00 -0.04 0.04 -0.02 0.04 -0.02 0.02 7 6 0.00 -0.03 0.02 0.01 -0.03 0.02 -0.02 0.01 -0.01 8 8 0.02 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 9 1 -0.05 -0.04 0.02 -0.04 -0.02 0.01 0.07 0.07 -0.03 10 1 -0.10 -0.07 0.00 0.14 0.16 -0.07 -0.03 -0.07 0.04 11 6 0.00 0.05 0.07 0.05 0.01 0.01 -0.03 0.00 -0.01 12 6 -0.07 -0.06 -0.07 -0.01 0.00 -0.01 0.01 0.00 0.00 13 6 0.03 0.10 0.14 0.00 0.01 0.02 0.00 0.00 -0.01 14 6 -0.07 -0.09 -0.13 -0.01 -0.01 -0.02 0.00 0.00 0.01 15 6 0.01 0.07 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 -0.41 -0.10 -0.08 -0.04 -0.01 -0.01 0.02 0.00 0.00 17 1 0.31 -0.02 -0.17 0.02 0.00 -0.02 -0.01 0.00 0.01 18 1 0.30 -0.11 -0.12 0.03 -0.01 -0.01 -0.02 0.00 0.01 19 1 0.14 -0.14 -0.22 0.01 -0.01 -0.01 -0.01 0.01 0.01 20 1 0.13 -0.11 -0.22 0.01 -0.02 -0.03 -0.01 0.01 0.02 21 1 0.17 0.07 0.06 0.00 0.01 0.01 0.00 -0.01 0.00 22 1 0.13 0.04 0.07 0.02 0.01 0.01 -0.01 -0.01 -0.01 23 1 0.09 -0.09 -0.15 -0.01 0.00 0.01 0.01 0.00 -0.01 24 1 0.06 -0.05 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 25 1 0.15 0.02 0.00 0.11 0.00 -0.03 -0.06 0.00 0.02 26 1 0.06 -0.01 0.01 0.15 0.01 -0.02 -0.09 -0.01 0.01 27 1 -0.06 0.00 -0.04 0.25 -0.13 0.09 -0.14 0.08 -0.06 28 8 -0.02 0.02 -0.01 0.07 -0.03 0.00 -0.02 0.03 -0.02 29 6 0.01 0.00 -0.01 -0.14 -0.03 0.13 0.00 0.00 0.02 30 6 0.00 0.01 0.01 0.07 0.01 -0.07 0.01 0.00 -0.01 31 1 0.00 -0.01 -0.01 0.05 -0.19 0.24 0.01 -0.03 0.05 32 1 -0.01 0.03 -0.04 -0.19 0.16 0.00 -0.04 0.03 0.00 33 1 0.01 -0.04 0.02 -0.24 0.18 -0.17 -0.04 0.04 -0.04 34 6 -0.01 0.00 0.00 0.04 0.00 -0.03 0.00 -0.01 -0.01 35 1 0.00 0.00 0.03 0.01 -0.09 -0.19 0.00 0.00 0.00 36 1 0.01 -0.01 -0.02 -0.06 -0.06 -0.02 0.01 0.00 -0.01 37 1 0.01 -0.01 0.02 -0.06 0.02 0.00 0.02 -0.02 -0.01 38 6 -0.01 -0.05 0.05 0.02 -0.04 0.00 -0.02 -0.02 0.02 39 6 -0.01 0.01 -0.04 -0.02 0.00 0.01 0.02 0.01 -0.03 40 6 0.00 0.01 0.04 0.02 0.01 -0.01 0.01 -0.01 0.07 41 6 0.00 -0.05 -0.04 -0.01 0.04 0.03 0.01 0.14 -0.02 42 6 -0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.02 -0.03 43 1 0.00 -0.02 0.03 -0.05 -0.03 -0.02 -0.34 -0.32 -0.15 44 6 0.01 0.02 0.03 0.01 -0.02 -0.01 0.01 -0.08 0.02 45 1 -0.01 0.02 -0.02 0.00 0.02 0.01 -0.05 -0.03 -0.10 46 1 0.03 0.11 0.02 -0.03 -0.03 -0.01 -0.01 0.09 0.01 47 1 0.03 0.03 -0.02 -0.04 -0.06 -0.01 -0.08 -0.25 -0.15 48 1 0.08 -0.03 0.04 -0.03 0.02 -0.01 0.23 -0.32 0.05 49 1 -0.04 0.08 -0.03 0.07 -0.17 0.03 0.00 -0.11 -0.08 50 1 0.02 -0.12 -0.02 0.00 0.05 0.02 -0.10 -0.23 -0.06 51 1 -0.02 0.10 0.08 0.07 0.05 0.01 0.15 0.18 0.10 52 1 0.04 -0.12 0.08 0.10 0.39 -0.06 -0.17 0.16 -0.08 53 1 0.01 0.15 -0.03 -0.32 0.21 -0.14 -0.09 0.37 -0.09 76 77 78 A A A Frequencies -- 1185.9261 1208.8796 1213.0019 Red. masses -- 1.7787 1.7235 1.9867 Frc consts -- 1.4739 1.4840 1.7222 IR Inten -- 8.2693 14.7727 60.9577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.01 0.10 -0.07 -0.09 0.01 -0.02 2 6 0.03 0.02 -0.01 -0.08 -0.01 0.00 0.10 0.07 -0.02 3 6 -0.01 0.04 -0.02 -0.02 -0.03 0.01 0.05 0.01 0.00 4 6 -0.03 -0.04 0.01 0.03 0.00 0.00 -0.04 -0.03 0.01 5 6 -0.11 -0.02 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 6 6 -0.01 0.03 -0.02 0.01 0.00 0.00 -0.06 0.01 -0.01 7 6 0.00 -0.01 0.01 -0.01 -0.03 0.02 0.04 -0.03 0.02 8 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.03 0.01 0.00 9 1 0.03 0.04 -0.02 -0.02 -0.01 0.00 -0.22 -0.24 0.11 10 1 0.32 0.27 -0.10 0.27 0.18 -0.06 -0.25 -0.13 0.03 11 6 0.06 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 25 1 0.14 0.00 -0.03 0.07 -0.01 -0.02 -0.03 0.00 0.00 26 1 0.15 0.01 -0.02 0.08 0.02 -0.01 -0.03 -0.01 0.00 27 1 0.41 -0.18 0.14 0.31 -0.08 0.09 -0.38 0.07 -0.09 28 8 0.00 -0.04 0.02 0.01 0.00 0.01 -0.02 0.01 -0.01 29 6 0.13 0.00 -0.02 -0.04 0.04 -0.09 0.12 -0.03 0.09 30 6 -0.07 0.00 0.03 0.01 -0.01 0.03 -0.04 0.01 -0.02 31 1 -0.05 0.20 -0.21 0.01 -0.06 0.03 -0.02 0.14 -0.09 32 1 0.13 -0.11 -0.01 0.02 -0.02 0.02 0.03 -0.03 0.01 33 1 0.16 -0.06 0.09 0.02 -0.08 0.05 0.04 0.09 -0.04 34 6 -0.06 0.01 0.00 0.03 -0.02 0.03 -0.05 0.01 -0.04 35 1 -0.01 0.07 0.25 0.00 0.03 -0.09 -0.01 0.01 0.18 36 1 0.12 -0.01 -0.12 -0.06 0.06 0.15 0.11 -0.05 -0.18 37 1 0.12 -0.06 -0.01 -0.08 0.03 -0.03 0.12 -0.06 -0.01 38 6 0.00 0.03 0.00 -0.03 0.01 0.04 -0.08 -0.01 0.00 39 6 0.03 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.01 40 6 -0.02 -0.01 0.03 0.02 0.00 -0.01 0.01 -0.01 -0.03 41 6 0.02 0.07 -0.02 -0.03 0.09 0.04 -0.03 0.09 0.05 42 6 0.01 0.01 0.01 0.00 -0.06 0.00 0.01 -0.01 0.01 43 1 -0.07 -0.05 -0.01 -0.10 -0.18 -0.15 -0.06 -0.11 -0.11 44 6 -0.01 -0.03 0.01 0.02 -0.04 -0.01 0.01 -0.04 -0.02 45 1 -0.02 -0.07 -0.06 0.00 0.05 0.01 0.00 0.01 0.01 46 1 0.02 0.02 0.00 -0.07 -0.05 0.00 -0.06 -0.07 -0.01 47 1 -0.01 -0.06 -0.06 -0.09 -0.16 -0.03 -0.08 -0.13 -0.02 48 1 0.12 -0.20 0.01 -0.06 0.17 0.00 -0.09 0.22 -0.01 49 1 -0.07 0.12 -0.05 0.13 -0.40 0.01 0.12 -0.34 0.02 50 1 -0.14 -0.14 -0.06 0.24 0.15 0.07 0.29 0.21 0.08 51 1 0.03 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.08 -0.04 52 1 -0.23 -0.03 -0.08 0.24 -0.28 0.21 0.10 0.05 0.06 53 1 -0.11 0.00 -0.03 0.19 -0.15 0.05 -0.03 -0.08 0.02 79 80 81 A A A Frequencies -- 1224.6424 1240.6329 1247.9928 Red. masses -- 1.6524 1.7339 1.9125 Frc consts -- 1.4601 1.5724 1.7550 IR Inten -- 49.3299 7.0212 12.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.08 -0.02 -0.03 2 6 0.02 -0.05 0.04 -0.06 -0.02 0.01 0.15 0.00 0.00 3 6 0.08 -0.04 0.03 -0.02 -0.03 0.01 0.08 0.02 0.00 4 6 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.04 0.02 5 6 -0.01 -0.04 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 6 6 0.04 0.00 0.01 0.02 -0.02 0.01 -0.02 0.00 -0.01 7 6 -0.10 -0.03 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 8 8 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 9 1 0.40 0.45 -0.21 0.06 0.07 -0.03 0.22 0.24 -0.11 10 1 0.47 0.29 -0.07 0.04 0.00 0.01 0.06 0.05 -0.02 11 6 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 12 6 0.00 -0.03 0.02 -0.01 0.06 -0.04 0.00 0.02 -0.02 13 6 0.00 0.03 -0.02 0.01 -0.09 0.05 0.01 -0.04 0.03 14 6 0.00 -0.03 0.02 -0.01 0.11 -0.07 -0.01 0.06 -0.04 15 6 0.00 0.02 -0.01 0.01 -0.08 0.05 0.01 -0.04 0.03 16 1 0.00 -0.04 0.03 -0.01 0.14 -0.09 -0.02 0.08 -0.05 17 1 0.08 0.00 0.03 -0.27 -0.01 -0.09 -0.15 0.00 -0.06 18 1 -0.08 -0.04 -0.01 0.25 0.13 0.02 0.15 0.07 0.01 19 1 -0.04 -0.02 -0.07 0.19 0.06 0.19 0.12 0.03 0.10 20 1 0.03 0.06 0.05 -0.17 -0.18 -0.12 -0.13 -0.10 -0.06 21 1 0.03 0.02 0.08 0.02 -0.08 -0.24 0.03 -0.05 -0.13 22 1 -0.04 -0.06 -0.04 -0.02 0.18 0.17 -0.06 0.10 0.11 23 1 -0.06 -0.02 -0.06 0.25 0.00 0.04 0.14 -0.01 -0.01 24 1 0.04 0.06 0.04 -0.21 -0.08 -0.01 -0.17 -0.01 0.04 25 1 0.00 0.02 0.08 0.24 -0.06 -0.15 0.13 -0.02 -0.04 26 1 0.02 -0.05 -0.05 -0.22 0.07 0.13 -0.20 0.01 0.07 27 1 -0.20 0.04 -0.06 0.20 -0.05 0.05 -0.39 0.06 -0.09 28 8 -0.05 0.05 -0.03 -0.01 0.02 -0.02 -0.02 0.00 0.01 29 6 0.04 -0.02 0.06 0.05 -0.03 0.08 -0.06 0.04 -0.10 30 6 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.01 -0.01 0.03 31 1 0.01 0.02 0.02 0.00 0.05 -0.01 0.00 -0.08 0.04 32 1 -0.02 0.02 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.02 33 1 -0.02 0.07 -0.05 -0.02 0.08 -0.05 0.02 -0.09 0.06 34 6 -0.01 0.00 -0.02 -0.02 0.01 -0.03 0.03 -0.01 0.04 35 1 0.00 -0.02 0.04 0.00 -0.02 0.07 0.00 0.03 -0.10 36 1 0.03 -0.03 -0.07 0.05 -0.03 -0.10 -0.07 0.05 0.14 37 1 0.04 -0.02 0.02 0.07 -0.03 0.02 -0.09 0.05 -0.04 38 6 -0.05 -0.02 0.00 -0.04 -0.03 -0.01 0.04 0.03 0.01 39 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 40 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 41 6 0.00 -0.04 0.01 -0.01 -0.04 0.00 0.01 0.05 0.00 42 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 43 1 0.00 0.01 0.00 -0.02 -0.01 0.00 0.05 0.03 0.01 44 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 45 1 0.01 0.01 0.03 0.01 0.01 0.02 -0.01 -0.02 -0.02 46 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 47 1 0.01 0.05 0.04 0.02 0.05 0.03 -0.02 -0.06 -0.03 48 1 -0.07 0.17 0.00 -0.05 0.12 0.00 0.06 -0.14 0.00 49 1 0.03 -0.05 0.02 0.01 0.02 0.01 0.00 -0.05 -0.02 50 1 0.15 0.09 0.04 0.12 0.06 0.03 -0.15 -0.07 -0.04 51 1 -0.01 0.00 0.00 -0.03 0.00 0.00 0.05 0.01 0.00 52 1 0.03 0.07 0.01 -0.02 0.12 -0.03 0.04 -0.16 0.05 53 1 0.08 0.05 0.03 0.18 0.14 0.06 -0.32 -0.23 -0.11 82 83 84 A A A Frequencies -- 1271.3128 1273.8059 1281.4398 Red. masses -- 1.5101 1.2911 1.7342 Frc consts -- 1.4380 1.2343 1.6778 IR Inten -- 27.7654 2.6995 29.4222 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.01 0.00 0.00 -0.02 0.06 0.00 2 6 -0.03 0.01 -0.01 0.00 0.01 0.00 -0.04 0.06 -0.03 3 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.03 -0.03 0.01 4 6 0.01 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 7 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 8 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.03 0.02 -0.01 9 1 -0.08 -0.07 0.03 -0.01 -0.01 0.01 -0.17 -0.18 0.08 10 1 0.12 0.08 -0.02 0.00 0.00 -0.01 0.23 0.16 -0.05 11 6 0.00 0.00 0.00 -0.05 0.03 0.05 0.01 0.01 -0.01 12 6 0.00 0.00 0.00 -0.07 0.01 0.03 0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.08 -0.01 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.04 0.06 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.16 0.03 0.02 -0.02 0.00 -0.01 17 1 -0.01 0.00 -0.01 -0.08 0.00 0.08 0.00 0.00 -0.01 18 1 0.01 0.00 0.00 -0.09 0.06 0.04 0.02 0.00 0.00 19 1 0.01 0.00 0.00 0.16 0.00 -0.04 -0.01 0.00 0.01 20 1 -0.02 0.00 0.00 0.16 -0.01 -0.03 -0.04 0.00 0.01 21 1 0.00 0.00 0.00 0.31 -0.09 -0.18 -0.04 0.01 0.02 22 1 -0.02 0.01 0.01 0.31 -0.08 -0.19 -0.06 0.01 0.03 23 1 0.00 0.00 0.00 0.38 -0.08 -0.19 -0.04 0.01 0.01 24 1 -0.02 0.01 0.01 0.38 -0.07 -0.19 -0.06 0.02 0.04 25 1 0.00 0.00 0.01 0.28 -0.04 -0.15 0.00 0.01 0.02 26 1 -0.02 0.00 0.00 0.29 -0.07 -0.14 0.00 0.00 0.00 27 1 -0.10 0.03 -0.03 -0.06 0.01 -0.03 -0.17 0.04 -0.04 28 8 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 29 6 -0.03 -0.11 0.01 0.00 0.01 0.01 -0.01 0.10 0.12 30 6 0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 31 1 -0.02 -0.09 -0.04 0.00 0.00 0.01 0.04 0.07 0.11 32 1 -0.03 0.09 -0.12 0.00 0.00 0.01 -0.03 -0.04 0.15 33 1 -0.06 -0.06 0.02 0.00 0.01 -0.01 -0.03 0.17 -0.11 34 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 35 1 0.01 -0.10 0.00 0.00 0.00 -0.01 0.00 0.03 -0.08 36 1 -0.05 -0.09 -0.08 0.00 0.00 0.00 0.04 0.01 -0.02 37 1 -0.02 0.03 0.16 0.00 0.00 -0.01 0.02 -0.01 -0.16 38 6 0.02 0.01 0.03 0.00 0.00 -0.01 0.02 -0.04 -0.11 39 6 0.02 0.05 0.07 0.00 0.00 0.01 -0.03 -0.01 0.06 40 6 0.00 -0.06 -0.05 0.00 0.00 0.00 0.01 0.02 0.01 41 6 0.01 0.07 -0.02 0.00 0.00 0.00 0.01 0.00 -0.03 42 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 43 1 -0.07 -0.11 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 44 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 1 -0.01 -0.05 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 46 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.01 47 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.03 48 1 0.01 -0.31 -0.07 0.01 -0.05 0.00 0.08 -0.35 -0.02 49 1 -0.14 0.50 0.02 -0.01 0.03 0.00 -0.03 0.19 0.03 50 1 0.07 0.21 0.08 -0.03 0.00 0.00 -0.23 -0.06 -0.03 51 1 -0.41 -0.37 -0.16 0.01 0.00 -0.01 0.21 0.09 -0.01 52 1 0.12 -0.11 0.10 0.01 -0.02 0.00 0.11 -0.13 -0.04 53 1 -0.02 0.01 -0.04 0.02 -0.03 0.02 0.28 -0.42 0.21 85 86 87 A A A Frequencies -- 1297.3123 1304.1058 1312.3692 Red. masses -- 1.7698 1.4002 1.5615 Frc consts -- 1.7549 1.4030 1.5846 IR Inten -- 55.8460 4.5608 26.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.01 0.06 0.00 0.01 0.11 -0.01 2 6 0.07 -0.02 0.03 0.02 -0.01 0.00 0.04 -0.08 0.03 3 6 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 4 6 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.05 0.03 -0.02 5 6 0.01 0.03 -0.01 0.01 0.04 -0.02 0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 0.01 0.04 0.03 -0.01 7 6 0.02 0.02 -0.01 0.00 -0.01 0.01 0.02 0.03 -0.01 8 8 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.01 9 1 0.22 0.23 -0.10 0.13 0.14 -0.06 0.20 0.21 -0.10 10 1 -0.21 -0.15 0.05 -0.08 -0.07 0.03 -0.30 -0.21 0.06 11 6 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 0.01 -0.01 12 6 0.00 0.03 -0.02 -0.01 0.07 -0.05 0.00 -0.04 0.03 13 6 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.03 -0.02 14 6 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 15 6 0.00 0.02 -0.01 -0.01 0.05 -0.03 0.00 -0.03 0.02 16 1 0.01 -0.04 0.02 0.01 -0.08 0.05 0.00 0.05 -0.03 17 1 0.06 0.00 0.03 0.15 0.01 0.06 -0.09 -0.01 -0.03 18 1 -0.06 -0.03 -0.01 -0.14 -0.07 -0.02 0.08 0.04 0.01 19 1 -0.12 0.01 0.02 -0.31 0.03 0.06 0.20 -0.02 -0.06 20 1 0.12 0.01 -0.03 0.31 0.00 -0.08 -0.19 0.01 0.06 21 1 -0.10 0.01 0.02 -0.24 0.02 0.04 0.16 -0.01 -0.02 22 1 0.10 0.00 -0.03 0.24 0.01 -0.07 -0.13 -0.02 0.02 23 1 -0.03 0.03 0.09 -0.01 0.07 0.19 -0.04 -0.03 -0.09 24 1 0.03 -0.06 -0.07 0.03 -0.14 -0.15 0.04 0.07 0.06 25 1 0.05 -0.03 -0.09 0.23 -0.08 -0.22 -0.21 0.05 0.13 26 1 -0.08 0.06 0.08 -0.26 0.13 0.20 0.17 -0.06 -0.11 27 1 0.21 -0.06 0.06 0.09 -0.04 0.03 0.30 -0.07 0.08 28 8 0.01 -0.02 0.00 0.00 0.02 -0.01 0.02 0.01 -0.01 29 6 0.01 0.17 0.05 0.00 -0.08 0.02 0.02 -0.05 0.06 30 6 -0.01 -0.05 -0.03 0.01 0.02 0.00 0.00 0.01 -0.01 31 1 0.03 0.08 0.12 -0.01 -0.01 -0.05 0.00 0.04 -0.04 32 1 0.04 -0.10 0.19 -0.03 0.05 -0.08 -0.04 0.04 -0.04 33 1 0.04 0.11 -0.06 -0.03 -0.01 0.00 -0.03 0.05 -0.03 34 6 -0.01 -0.06 -0.01 0.00 0.03 0.00 -0.01 0.02 -0.01 35 1 -0.01 0.12 -0.05 0.00 -0.07 0.02 0.00 -0.05 0.02 36 1 0.07 0.09 0.07 -0.02 -0.06 -0.06 0.00 -0.06 -0.08 37 1 0.02 -0.03 -0.20 0.01 0.01 0.07 0.03 0.00 0.01 38 6 -0.04 -0.08 0.02 0.01 0.03 -0.03 -0.02 0.01 -0.03 39 6 0.01 0.03 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.02 40 6 0.01 -0.03 -0.03 0.00 0.01 0.01 0.01 0.00 0.00 41 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 42 6 0.02 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.02 43 1 -0.04 -0.03 -0.01 0.00 -0.02 -0.02 -0.03 -0.06 -0.05 44 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 46 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 47 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 48 1 -0.01 -0.14 -0.04 0.03 -0.05 0.01 0.03 -0.13 -0.01 49 1 -0.06 0.26 0.03 0.01 -0.04 0.00 -0.01 0.07 0.01 50 1 0.17 0.18 0.08 -0.09 -0.05 -0.02 -0.01 0.04 0.01 51 1 -0.24 -0.19 -0.07 0.13 0.08 0.02 0.12 0.06 0.01 52 1 0.05 -0.27 0.11 0.05 0.04 -0.02 0.09 -0.11 0.04 53 1 -0.02 0.26 -0.07 -0.05 -0.34 0.04 -0.15 -0.47 0.00 88 89 90 A A A Frequencies -- 1317.2498 1342.7274 1346.1253 Red. masses -- 1.4604 1.1210 1.3430 Frc consts -- 1.4930 1.1908 1.4338 IR Inten -- 10.4494 0.1146 12.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.03 0.00 0.01 0.00 -0.02 -0.01 0.00 2 6 -0.04 0.01 -0.05 0.00 -0.02 0.01 0.01 0.02 0.00 3 6 -0.03 0.03 -0.01 0.01 0.01 0.00 -0.05 0.02 -0.01 4 6 0.02 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 5 6 0.04 0.01 0.00 -0.01 -0.02 0.01 0.03 0.03 0.01 6 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 7 6 -0.03 -0.04 0.02 0.00 0.02 -0.01 -0.01 -0.05 0.03 8 8 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 9 1 -0.08 -0.08 0.03 -0.02 -0.02 0.01 0.05 0.06 -0.03 10 1 0.13 0.07 -0.02 -0.03 -0.01 0.00 0.06 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.05 -0.03 0.07 -0.02 -0.03 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 13 6 -0.01 0.00 0.01 0.01 -0.05 0.03 -0.04 0.04 0.03 14 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.05 0.00 0.05 15 6 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.04 -0.02 16 1 0.02 0.00 0.01 0.00 -0.04 0.03 0.13 0.04 0.02 17 1 0.00 0.00 0.01 0.06 0.01 0.03 -0.06 -0.02 0.05 18 1 -0.01 0.00 0.00 -0.05 -0.03 -0.01 0.05 0.07 0.02 19 1 0.01 0.00 0.00 -0.15 0.01 0.04 0.48 -0.11 -0.27 20 1 0.04 0.00 -0.02 0.14 -0.01 -0.04 0.02 0.03 0.03 21 1 0.02 -0.01 -0.02 -0.30 0.01 0.03 0.01 0.03 0.04 22 1 0.05 -0.01 -0.02 0.28 0.03 -0.04 0.44 -0.12 -0.24 23 1 0.02 0.00 -0.01 0.50 -0.10 -0.24 -0.02 0.00 0.03 24 1 0.00 -0.01 -0.01 -0.50 0.09 0.25 -0.13 -0.01 0.01 25 1 -0.04 0.00 0.01 -0.13 0.07 0.17 -0.32 0.06 0.19 26 1 -0.07 0.01 0.03 0.16 -0.11 -0.17 -0.32 0.11 0.18 27 1 -0.08 0.03 -0.03 0.02 0.00 -0.01 0.04 0.00 0.02 28 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 29 6 0.02 0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 30 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.05 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 32 1 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 33 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.04 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 37 1 0.01 -0.01 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 38 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.20 -0.18 -0.17 0.01 0.00 0.00 0.02 0.02 0.02 44 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.07 0.26 0.02 0.00 -0.02 0.00 0.01 -0.02 0.00 49 1 -0.04 0.12 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 50 1 0.08 0.00 0.01 0.02 0.01 0.01 -0.02 -0.02 -0.01 51 1 -0.07 0.03 0.05 0.01 0.00 0.00 0.01 -0.01 -0.01 52 1 -0.13 -0.07 -0.02 0.00 -0.02 0.01 0.01 0.02 0.00 53 1 -0.68 -0.32 -0.28 -0.01 -0.01 0.00 0.11 0.04 0.05 91 92 93 A A A Frequencies -- 1347.4192 1351.6572 1364.8443 Red. masses -- 1.1589 1.3429 2.3978 Frc consts -- 1.2396 1.4455 2.6317 IR Inten -- 5.5384 1.7276 23.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.00 0.07 0.03 0.03 2 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.04 -0.09 0.03 3 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.16 0.01 0.02 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.08 0.02 -0.02 5 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.10 -0.10 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 -0.02 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.12 -0.08 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 9 1 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.27 -0.29 0.14 10 1 0.02 0.01 0.00 0.01 0.00 0.00 -0.06 -0.02 0.01 11 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.06 0.00 -0.01 12 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 13 6 -0.02 -0.02 0.04 0.00 0.00 0.00 -0.01 0.02 0.02 14 6 -0.04 0.04 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 15 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 0.08 0.00 0.02 0.00 0.00 0.00 0.07 0.02 0.01 17 1 0.09 0.00 0.05 0.00 0.00 0.00 -0.01 -0.01 0.03 18 1 -0.10 0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.01 19 1 -0.20 0.07 0.17 -0.01 0.00 0.00 0.21 -0.05 -0.11 20 1 0.51 -0.15 -0.30 0.00 0.00 0.00 0.08 -0.01 -0.03 21 1 0.46 -0.12 -0.29 0.00 0.00 0.00 0.01 0.01 0.01 22 1 -0.19 0.09 0.16 -0.01 0.00 0.00 0.15 -0.04 -0.08 23 1 -0.09 -0.03 -0.04 0.00 0.00 0.00 -0.13 0.04 0.11 24 1 -0.01 0.04 0.05 0.00 0.00 0.00 -0.04 -0.02 -0.02 25 1 -0.24 0.06 0.17 0.00 0.00 0.00 0.16 -0.02 -0.02 26 1 -0.12 0.02 0.05 0.01 0.00 0.00 -0.27 0.08 0.16 27 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.04 -0.01 -0.02 28 8 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.01 29 6 0.00 0.00 0.00 -0.03 0.00 0.07 0.00 0.03 -0.01 30 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 31 1 0.00 0.01 -0.01 0.01 0.00 0.03 0.00 -0.01 0.03 32 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.02 -0.02 0.03 33 1 0.00 0.00 0.00 -0.04 0.04 -0.04 0.02 -0.01 0.00 34 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 35 1 0.00 0.00 0.00 -0.01 -0.07 -0.08 0.01 0.04 0.01 36 1 0.00 0.00 0.00 0.01 -0.06 -0.08 -0.01 0.03 0.04 37 1 0.00 0.00 0.00 0.04 0.00 -0.05 -0.03 0.00 0.00 38 6 0.00 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.03 0.02 39 6 0.00 0.00 0.00 0.10 0.07 -0.02 -0.02 -0.02 -0.01 40 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 0.04 0.00 41 6 0.00 0.00 0.00 -0.04 0.04 -0.01 -0.04 0.02 -0.03 42 6 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.04 -0.01 43 1 0.01 0.01 0.01 0.21 0.17 0.13 0.23 0.22 0.16 44 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 45 1 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.02 0.04 -0.04 46 1 0.00 0.00 0.00 -0.04 0.01 0.01 -0.04 0.03 0.01 47 1 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.04 -0.02 48 1 0.01 -0.03 0.00 -0.02 0.20 0.02 0.04 -0.27 -0.03 49 1 0.00 -0.01 0.00 0.03 -0.31 -0.08 0.04 -0.05 0.00 50 1 0.00 0.01 0.00 -0.18 -0.30 -0.11 0.25 0.21 0.09 51 1 0.01 0.00 0.00 -0.36 -0.27 -0.11 -0.05 -0.04 0.00 52 1 0.01 -0.01 0.01 -0.47 -0.29 -0.13 -0.11 0.06 -0.04 53 1 0.06 0.02 0.02 0.03 -0.11 0.04 -0.22 -0.09 -0.09 94 95 96 A A A Frequencies -- 1368.3583 1381.1210 1395.9849 Red. masses -- 1.5311 4.0096 1.6147 Frc consts -- 1.6891 4.5063 1.8540 IR Inten -- 3.0043 73.9099 8.4148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.02 -0.02 -0.01 -0.09 0.07 -0.02 2 6 0.00 -0.04 0.03 -0.04 -0.11 0.06 0.01 -0.02 0.02 3 6 0.08 0.01 0.00 -0.03 0.24 -0.12 0.02 0.03 -0.01 4 6 -0.05 0.01 -0.01 -0.11 0.04 -0.03 -0.04 0.01 -0.01 5 6 -0.04 -0.05 0.02 0.18 -0.06 0.06 0.02 -0.02 0.01 6 6 0.04 0.03 -0.01 0.09 0.04 -0.01 0.03 0.02 -0.01 7 6 -0.01 0.05 -0.03 -0.20 -0.14 0.05 -0.04 -0.02 0.01 8 8 0.00 -0.01 0.01 0.06 0.08 -0.04 0.01 0.01 -0.01 9 1 -0.11 -0.12 0.05 -0.19 -0.15 0.07 -0.03 -0.03 0.01 10 1 -0.10 -0.06 0.02 0.03 -0.02 0.03 -0.05 -0.04 0.02 11 6 0.02 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 12 6 0.01 0.00 -0.01 -0.04 0.03 0.02 -0.02 0.00 0.01 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.05 -0.01 -0.03 0.02 0.00 -0.01 15 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 16 1 0.03 0.01 0.01 -0.10 -0.03 -0.02 -0.03 -0.01 -0.01 17 1 0.00 0.00 0.01 -0.03 0.01 -0.04 -0.01 0.00 -0.01 18 1 0.01 0.01 0.00 -0.01 -0.05 -0.01 -0.01 -0.01 0.00 19 1 0.08 -0.02 -0.04 -0.19 0.03 0.08 -0.05 0.01 0.02 20 1 0.04 0.00 -0.02 -0.23 0.05 0.11 -0.06 0.01 0.03 21 1 0.00 0.00 0.00 -0.08 0.01 0.04 0.00 0.00 0.00 22 1 0.06 -0.01 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 23 1 -0.05 0.02 0.04 0.16 -0.02 -0.06 0.06 -0.01 -0.03 24 1 -0.03 0.00 0.00 0.19 -0.06 -0.12 0.06 -0.02 -0.04 25 1 0.06 -0.01 -0.01 0.11 -0.04 -0.10 -0.02 0.01 0.02 26 1 -0.09 0.03 0.06 -0.21 -0.03 0.05 -0.07 0.01 0.03 27 1 0.01 -0.02 0.00 0.02 0.00 -0.02 0.04 -0.02 0.01 28 8 -0.01 0.01 0.00 0.07 -0.08 0.04 0.00 -0.01 0.01 29 6 -0.02 -0.01 0.02 0.01 0.00 0.03 -0.01 0.03 -0.04 30 6 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.01 31 1 0.01 -0.01 0.02 0.00 0.07 -0.03 -0.01 -0.05 0.03 32 1 -0.02 0.01 0.03 -0.01 -0.01 0.02 0.04 -0.02 0.00 33 1 -0.02 -0.01 -0.01 0.01 0.03 -0.01 0.03 -0.04 0.03 34 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 35 1 0.00 -0.05 -0.05 -0.02 -0.01 -0.04 0.01 0.06 0.02 36 1 -0.01 -0.03 -0.03 0.05 -0.04 -0.07 -0.01 0.05 0.06 37 1 0.02 0.01 -0.01 0.04 -0.01 -0.05 -0.05 0.01 0.02 38 6 -0.01 0.05 -0.03 -0.03 0.06 -0.02 0.10 -0.09 0.05 39 6 0.03 0.04 0.01 0.00 -0.04 0.01 -0.05 0.01 -0.03 40 6 -0.01 -0.07 0.01 -0.02 0.07 0.00 0.02 -0.06 0.00 41 6 0.04 -0.02 0.04 0.00 -0.02 -0.01 0.02 0.03 0.02 42 6 0.03 0.05 0.02 0.00 -0.01 -0.02 0.01 0.00 0.01 43 1 -0.32 -0.31 -0.24 0.06 0.07 0.07 -0.12 -0.14 -0.11 44 6 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 45 1 0.03 -0.05 0.05 -0.01 0.00 -0.02 0.01 -0.04 0.00 46 1 0.05 -0.04 -0.01 0.00 0.00 0.01 0.02 -0.04 0.00 47 1 0.01 0.05 0.04 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 48 1 -0.07 0.43 0.05 0.07 -0.25 -0.02 -0.09 0.20 0.01 49 1 -0.06 0.14 0.00 0.05 -0.18 0.00 -0.06 0.25 0.00 50 1 -0.31 -0.27 -0.11 0.05 0.09 0.02 0.19 0.04 0.06 51 1 0.07 0.09 0.03 0.08 0.00 -0.01 -0.04 0.04 0.00 52 1 0.17 -0.33 0.12 0.07 -0.36 0.11 -0.43 0.46 -0.29 53 1 0.15 0.11 0.03 0.20 0.18 0.05 0.31 -0.24 0.22 97 98 99 A A A Frequencies -- 1399.3701 1409.8777 1416.9565 Red. masses -- 1.5438 1.6129 1.5992 Frc consts -- 1.7812 1.8889 1.8918 IR Inten -- 14.3686 1.4193 6.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 0.02 0.02 -0.01 0.03 0.00 2 6 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 4 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.00 5 6 -0.05 0.00 0.01 0.03 -0.01 0.01 0.00 0.01 0.00 6 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.01 0.00 7 6 0.03 0.03 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.00 8 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 10 1 0.01 0.02 0.00 0.01 0.00 0.00 -0.07 -0.06 0.02 11 6 0.12 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 12 6 -0.12 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.14 -0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.29 0.06 0.14 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.28 0.05 0.14 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.36 -0.09 -0.21 -0.03 0.01 0.02 0.01 0.00 -0.01 24 1 0.36 -0.08 -0.20 -0.03 0.01 0.02 0.00 0.00 0.00 25 1 -0.31 0.08 0.25 0.04 -0.01 -0.04 -0.03 0.00 0.01 26 1 -0.30 0.14 0.20 0.01 -0.02 -0.02 0.02 0.00 0.00 27 1 0.01 0.01 0.01 0.04 -0.01 0.00 0.07 -0.03 0.02 28 8 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.03 0.02 -0.04 0.01 0.01 -0.02 30 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.03 -0.02 31 1 0.00 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.13 0.09 32 1 0.00 0.00 0.00 0.03 -0.02 -0.04 0.13 -0.08 0.08 33 1 0.00 0.00 0.00 0.04 0.03 0.01 0.07 -0.10 0.04 34 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.03 35 1 0.00 0.00 0.01 0.02 0.09 0.10 0.03 0.09 0.15 36 1 -0.01 0.00 0.01 0.00 0.10 0.09 -0.05 0.11 0.12 37 1 0.00 0.00 0.01 -0.04 -0.01 0.07 -0.07 -0.01 0.13 38 6 -0.02 0.00 -0.01 -0.08 -0.08 -0.03 -0.03 -0.07 0.00 39 6 0.01 0.01 0.01 0.04 0.07 0.04 0.08 0.04 0.04 40 6 0.00 -0.01 0.00 0.02 -0.10 0.01 -0.06 0.12 -0.01 41 6 -0.01 0.01 0.00 -0.06 0.07 -0.02 0.05 -0.10 0.02 42 6 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.01 43 1 0.03 0.03 0.02 0.26 0.22 0.19 -0.25 -0.21 -0.19 44 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.02 -0.01 45 1 0.00 0.01 0.00 -0.03 0.02 -0.07 0.04 -0.03 0.07 46 1 -0.01 0.01 0.00 -0.08 0.01 0.01 0.07 -0.02 -0.01 47 1 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.01 0.05 0.02 48 1 0.00 0.03 0.00 -0.04 0.27 0.04 0.09 -0.27 -0.04 49 1 0.00 0.00 0.00 -0.04 0.15 0.01 0.07 -0.37 -0.01 50 1 -0.06 -0.04 -0.02 -0.30 -0.27 -0.08 -0.18 -0.12 -0.06 51 1 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.28 -0.31 -0.14 52 1 0.10 0.00 0.04 0.50 0.43 0.07 0.17 0.33 -0.01 53 1 -0.06 0.01 -0.04 -0.05 -0.06 -0.01 0.01 -0.12 0.02 100 101 102 A A A Frequencies -- 1421.6147 1430.5508 1439.9463 Red. masses -- 1.6121 1.3387 1.2630 Frc consts -- 1.9196 1.6142 1.5429 IR Inten -- 1.1979 13.0252 1.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 8 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 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 11 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.15 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.12 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.33 -0.08 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.33 -0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.42 0.09 0.21 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.43 0.08 0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.25 -0.05 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.26 -0.06 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 0.01 0.04 0.01 0.00 0.00 0.01 0.00 0.00 26 1 -0.05 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.03 -0.07 0.09 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.04 0.26 -0.36 0.00 0.01 -0.01 32 1 0.00 0.00 0.00 -0.20 0.14 -0.35 -0.01 0.01 0.00 33 1 0.00 0.00 0.00 -0.16 0.37 -0.11 0.00 0.01 0.00 34 6 0.00 0.00 0.00 -0.02 0.02 0.09 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.08 -0.07 -0.34 0.00 0.00 0.01 36 1 0.00 0.00 0.00 0.17 -0.17 -0.21 0.00 0.01 0.01 37 1 0.00 0.00 0.00 0.11 0.01 -0.30 0.00 0.00 0.01 38 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 -0.03 0.00 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 43 1 0.00 0.00 0.00 -0.07 -0.06 -0.05 0.00 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.14 0.05 45 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.06 -0.48 -0.32 46 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.17 -0.55 0.07 47 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.32 -0.36 -0.25 48 1 0.00 0.00 0.00 0.02 -0.07 -0.01 0.03 0.02 0.00 49 1 0.00 0.00 0.00 0.02 -0.07 0.01 0.01 0.01 0.03 50 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.10 -0.10 -0.05 0.00 0.01 0.01 52 1 0.00 0.01 0.00 0.08 0.20 0.00 0.00 -0.01 0.00 53 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 0.02 0.00 103 104 105 A A A Frequencies -- 1441.4358 1447.1586 1475.3559 Red. masses -- 1.2444 1.2462 3.7715 Frc consts -- 1.5234 1.5378 4.8368 IR Inten -- 0.7845 18.9844 106.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.06 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.13 -0.07 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.21 -0.09 0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.22 -0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.03 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.13 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 9 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.06 0.02 10 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.26 -0.33 0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 12 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.14 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.47 0.19 0.23 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.54 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 0.15 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.05 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.05 -0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 -0.03 24 1 0.05 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.01 0.03 25 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.31 0.03 0.08 26 1 -0.01 0.01 0.01 0.01 0.00 0.00 0.28 0.03 -0.07 27 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.40 -0.26 0.17 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.02 29 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.01 -0.01 30 6 0.00 0.00 0.00 -0.03 0.07 -0.05 0.01 -0.01 0.01 31 1 0.00 0.00 0.00 -0.06 -0.28 0.25 0.02 0.03 -0.03 32 1 0.00 0.00 0.00 0.24 -0.15 0.22 -0.06 0.03 -0.02 33 1 0.00 0.00 0.00 0.16 -0.28 0.11 -0.05 0.03 -0.02 34 6 0.00 0.00 0.00 -0.03 0.04 0.10 0.01 0.00 0.00 35 1 0.00 0.00 0.00 -0.11 -0.19 -0.40 0.01 0.01 -0.02 36 1 0.00 0.00 0.00 0.20 -0.22 -0.28 -0.03 -0.03 0.00 37 1 0.00 0.00 0.00 0.22 -0.01 -0.36 -0.05 0.03 -0.02 38 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.03 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.00 0.00 0.00 0.02 0.02 0.02 0.09 0.10 0.07 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.05 46 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.02 0.01 47 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 48 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 49 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.04 -0.02 50 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.07 0.00 51 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.07 0.07 52 1 0.00 0.00 0.00 0.09 0.14 0.00 -0.07 -0.09 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 0.08 -0.05 106 107 108 A A A Frequencies -- 1506.8186 1508.6686 1509.7672 Red. masses -- 1.0644 1.0590 1.0528 Frc consts -- 1.4239 1.4202 1.4139 IR Inten -- 6.2013 2.0118 0.0471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 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 0.00 0.00 0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 31 1 -0.02 -0.05 -0.06 0.03 0.08 0.10 -0.09 -0.27 -0.36 32 1 0.04 -0.02 0.02 -0.06 0.03 -0.04 0.18 -0.11 0.17 33 1 -0.06 0.00 -0.01 0.11 0.00 0.01 -0.41 -0.03 -0.05 34 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 35 1 0.00 0.04 -0.01 0.00 -0.09 0.04 -0.03 0.44 -0.20 36 1 0.03 0.00 -0.02 -0.07 -0.01 0.03 0.35 0.06 -0.14 37 1 -0.03 0.01 0.01 0.05 -0.01 -0.03 -0.22 0.04 0.19 38 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 39 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 40 6 -0.04 -0.01 -0.03 0.03 0.01 0.03 0.02 0.00 0.01 41 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 44 6 0.02 0.00 -0.03 0.02 0.01 -0.04 0.00 0.00 0.00 45 1 0.10 -0.26 -0.01 0.19 -0.34 0.15 0.03 -0.05 0.02 46 1 -0.26 0.29 -0.01 -0.12 0.31 -0.02 -0.01 0.04 0.00 47 1 -0.19 -0.02 0.44 -0.31 -0.12 0.43 -0.05 -0.02 0.05 48 1 0.46 0.10 0.00 -0.36 -0.12 0.00 -0.16 -0.04 0.00 49 1 0.09 0.03 0.46 -0.08 0.01 -0.38 -0.04 0.00 -0.17 50 1 -0.11 0.16 -0.06 0.10 -0.13 0.06 0.01 -0.03 0.00 51 1 -0.10 0.06 0.16 0.09 -0.05 -0.15 0.03 0.01 -0.01 52 1 -0.03 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.04 0.00 53 1 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1512.7910 1515.0048 1520.1882 Red. masses -- 1.0824 1.0722 1.0508 Frc consts -- 1.4595 1.4500 1.4307 IR Inten -- 0.1601 0.2776 2.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.04 0.03 0.04 0.01 0.01 0.01 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.03 -0.03 -0.04 0.00 0.00 0.00 14 6 0.01 0.01 0.01 0.02 0.02 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.05 -0.02 -0.02 -0.03 -0.02 -0.01 0.00 0.00 0.00 17 1 0.03 -0.01 0.08 0.04 -0.01 0.10 0.00 0.00 0.00 18 1 0.01 0.08 0.03 0.03 0.10 0.02 0.00 0.00 0.00 19 1 -0.08 0.02 -0.14 -0.17 0.05 -0.36 0.00 0.00 0.00 20 1 -0.06 -0.14 -0.03 -0.12 -0.37 -0.09 0.00 0.00 0.00 21 1 -0.05 0.01 -0.09 0.22 -0.07 0.48 0.00 0.00 0.00 22 1 -0.04 -0.09 -0.02 0.16 0.49 0.12 0.00 0.00 0.00 23 1 0.21 -0.06 0.42 -0.07 0.02 -0.15 0.00 0.00 0.00 24 1 0.15 0.44 0.10 -0.05 -0.16 -0.04 0.00 0.00 0.00 25 1 -0.24 0.07 -0.41 -0.06 0.02 -0.10 0.00 0.00 0.00 26 1 -0.17 -0.43 -0.09 -0.05 -0.11 -0.02 0.00 0.00 0.00 27 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.02 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.06 0.25 -0.13 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.30 0.13 0.39 33 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.28 -0.33 0.05 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 35 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.24 -0.14 36 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.16 0.31 0.14 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.18 0.20 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.07 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 112 113 114 A A A Frequencies -- 1521.5328 1522.0755 1525.7187 Red. masses -- 1.0648 1.0740 1.0832 Frc consts -- 1.4524 1.4660 1.4857 IR Inten -- 6.2215 1.5577 2.6908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 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 0.00 0.00 0.01 0.02 -0.01 10 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 11 6 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.18 0.06 0.08 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.10 0.02 -0.33 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.05 -0.32 -0.12 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.19 -0.05 0.33 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.15 0.35 0.07 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.09 -0.03 0.21 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.07 0.22 0.05 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.05 0.02 -0.12 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.03 -0.12 -0.03 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.18 0.06 -0.32 -0.01 0.00 0.01 26 1 0.00 0.00 0.00 -0.13 -0.34 -0.07 0.01 0.01 0.00 27 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 31 1 -0.01 -0.05 0.00 0.00 0.00 0.00 0.08 0.26 0.25 32 1 0.05 -0.03 -0.04 0.00 0.00 0.00 -0.22 0.12 -0.02 33 1 0.02 0.04 -0.01 0.00 0.00 0.00 0.23 -0.10 0.06 34 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 35 1 0.01 0.02 0.03 0.00 0.00 0.00 -0.02 0.34 -0.16 36 1 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.27 0.02 -0.13 37 1 -0.05 0.02 -0.04 0.00 0.00 0.00 -0.19 0.04 0.15 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 39 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.03 0.01 40 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 41 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 43 1 0.06 0.07 0.05 0.00 0.00 0.00 0.00 0.01 0.01 44 6 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.25 -0.10 0.55 0.00 0.00 0.01 0.03 -0.01 0.06 46 1 0.61 0.01 -0.06 0.01 0.00 0.00 0.07 0.00 -0.01 47 1 -0.23 -0.26 -0.18 0.00 0.00 0.00 -0.02 -0.02 -0.02 48 1 0.07 0.04 0.00 0.00 0.00 0.00 0.21 0.05 0.00 49 1 0.01 0.02 0.08 0.00 0.00 0.00 0.04 0.00 0.21 50 1 -0.08 0.10 -0.04 0.00 0.00 0.00 0.24 -0.31 0.13 51 1 -0.05 0.05 0.11 0.00 0.00 0.00 0.19 -0.11 -0.34 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 53 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 115 116 117 A A A Frequencies -- 1529.9310 1530.0183 1534.0490 Red. masses -- 1.0411 1.0777 1.0822 Frc consts -- 1.4357 1.4864 1.5005 IR Inten -- 5.6282 4.7199 0.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 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 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 14 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 15 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.02 -0.03 16 1 -0.08 0.59 -0.39 0.00 -0.01 0.01 -0.22 -0.12 -0.08 17 1 0.35 -0.12 -0.31 -0.01 0.00 0.00 0.09 -0.02 0.43 18 1 -0.35 0.22 0.29 0.01 -0.01 -0.01 0.08 0.39 0.13 19 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.13 20 1 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.12 0.04 21 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.07 0.03 -0.16 22 1 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.17 -0.04 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.15 0.05 -0.34 24 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.11 -0.35 -0.09 25 1 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.14 0.04 -0.25 26 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.10 -0.27 -0.05 27 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.09 -0.30 -0.22 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.26 -0.14 -0.06 0.00 0.00 0.01 33 1 0.00 0.00 0.00 -0.19 0.16 -0.07 0.00 -0.01 0.00 34 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.28 0.08 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.13 0.09 0.14 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 0.23 -0.08 -0.02 -0.01 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.02 -0.01 0.05 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.17 0.04 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.03 0.01 0.18 0.00 0.00 0.00 50 1 0.00 -0.01 0.00 0.28 -0.34 0.15 0.00 -0.01 0.00 51 1 0.00 0.00 -0.01 0.24 -0.10 -0.38 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1540.1747 1543.0897 1553.0050 Red. masses -- 1.0708 1.0914 3.2241 Frc consts -- 1.4966 1.5312 4.5815 IR Inten -- 2.7689 3.9187 31.3052 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 -0.04 -0.01 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.18 0.06 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.08 -0.17 0.07 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.11 0.10 -0.07 5 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.17 -0.03 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.08 0.04 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.13 0.13 -0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.02 9 1 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.28 -0.32 0.15 10 1 -0.04 -0.02 0.01 0.01 0.01 0.00 0.42 0.25 -0.07 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.02 0.03 0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.16 0.08 0.08 0.00 0.00 0.00 17 1 0.00 0.00 0.02 -0.09 0.02 -0.33 0.00 0.00 0.00 18 1 0.00 0.02 0.01 -0.06 -0.31 -0.10 0.00 0.00 0.00 19 1 0.00 0.00 0.01 -0.13 0.05 -0.35 0.00 0.00 0.01 20 1 0.00 0.01 0.00 -0.08 -0.35 -0.09 0.00 0.01 0.00 21 1 0.00 0.00 0.00 -0.15 0.05 -0.31 0.00 0.00 0.02 22 1 0.00 0.01 0.00 -0.10 -0.32 -0.07 0.00 0.02 0.01 23 1 0.00 0.00 0.00 -0.12 0.04 -0.25 0.03 -0.01 0.05 24 1 0.00 0.00 0.00 -0.08 -0.26 -0.06 0.03 0.05 0.01 25 1 -0.01 0.00 0.00 -0.07 0.02 -0.14 0.02 -0.01 -0.01 26 1 0.01 0.00 0.00 -0.05 -0.14 -0.03 -0.06 0.00 0.00 27 1 -0.04 0.00 -0.01 0.01 0.00 0.00 0.46 -0.06 0.09 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 29 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 0.01 30 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.14 0.17 0.00 0.00 0.01 0.00 -0.04 0.10 32 1 0.17 -0.07 -0.36 0.00 0.00 -0.01 0.03 0.00 -0.11 33 1 0.29 0.28 -0.04 0.01 0.01 0.00 0.11 0.06 -0.01 34 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.06 -0.03 -0.25 0.00 0.00 -0.01 -0.02 0.08 -0.12 36 1 0.34 0.38 0.10 0.01 0.01 0.00 0.15 0.06 -0.03 37 1 0.29 -0.18 0.35 0.01 0.00 0.01 0.00 -0.02 0.10 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.07 0.10 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 51 1 -0.05 0.05 0.11 0.00 0.00 0.00 0.01 0.00 -0.01 52 1 -0.01 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.04 0.01 53 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.09 -0.02 -0.04 121 122 123 A A A Frequencies -- 1630.0474 1673.9175 1741.7581 Red. masses -- 6.9385 6.9370 6.9765 Frc consts -- 10.8621 11.4523 12.4699 IR Inten -- 100.1573 131.0093 3.6490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.03 0.00 0.00 0.04 0.02 0.04 2 6 0.01 -0.29 0.15 -0.22 0.02 -0.05 0.00 0.03 0.00 3 6 0.11 0.22 -0.08 0.28 0.05 0.01 0.00 -0.02 0.01 4 6 0.04 -0.16 0.08 -0.33 0.09 -0.09 0.00 0.01 0.00 5 6 0.03 0.34 -0.17 0.23 -0.05 0.06 0.00 -0.01 0.00 6 6 -0.17 -0.26 0.11 -0.28 -0.08 0.00 0.01 0.01 0.00 7 6 -0.03 0.23 -0.13 0.35 -0.05 0.09 -0.01 -0.01 0.00 8 8 0.02 -0.02 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 9 1 -0.18 -0.20 0.10 0.26 0.27 -0.12 0.01 0.01 0.00 10 1 0.43 0.16 -0.03 0.21 0.26 -0.12 -0.01 -0.01 0.00 11 6 0.00 -0.04 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 25 1 -0.25 0.02 0.02 0.04 -0.01 0.01 0.01 0.00 0.00 26 1 0.19 0.02 -0.05 -0.07 0.01 0.01 0.00 0.00 0.00 27 1 -0.14 -0.11 0.04 0.38 -0.13 0.10 0.01 0.00 0.00 28 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 29 6 0.02 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 33 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.01 0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 36 1 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 37 1 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 38 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 41 6 0.03 0.00 0.02 0.00 0.00 0.00 0.44 0.11 0.29 42 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.38 -0.14 -0.27 43 1 -0.05 -0.04 -0.04 -0.01 0.00 0.00 0.06 0.38 0.10 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 45 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.06 -0.11 -0.19 46 1 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.18 -0.15 0.00 47 1 0.01 0.02 0.01 0.00 0.00 0.00 0.12 0.17 0.10 48 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.20 0.10 -0.01 49 1 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.11 0.18 -0.15 50 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 51 1 -0.03 -0.02 0.01 -0.01 0.00 0.00 -0.03 -0.06 -0.04 52 1 0.03 0.02 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 53 1 0.09 -0.02 0.03 0.03 0.02 0.01 0.01 0.10 -0.01 124 125 126 A A A Frequencies -- 2962.1655 2999.6463 3011.7396 Red. masses -- 1.0801 1.0672 1.0584 Frc consts -- 5.5841 5.6578 5.6564 IR Inten -- 18.2557 35.6743 10.9570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 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 0.00 0.00 -0.02 0.02 0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.14 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 -0.13 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.64 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.27 0.60 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.08 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.06 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.07 -0.02 0.03 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 -0.10 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.03 -0.08 0.93 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.30 0.08 -0.10 0.00 0.00 0.00 50 1 0.01 0.00 -0.03 0.02 0.00 -0.06 0.00 0.00 0.00 51 1 0.00 -0.01 0.01 -0.03 0.05 -0.04 0.00 0.00 0.00 52 1 0.04 -0.03 -0.11 0.01 -0.01 -0.03 0.00 0.00 0.00 53 1 -0.42 0.13 0.89 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3016.9832 3021.5483 3024.8523 Red. masses -- 1.0816 1.0415 1.0590 Frc consts -- 5.8004 5.6021 5.7091 IR Inten -- 10.3267 55.1985 9.2428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.51 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.19 0.42 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.46 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.16 -0.35 25 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.17 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.09 0.19 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.03 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 45 1 -0.02 0.00 0.01 0.57 0.17 -0.25 0.00 0.00 0.00 46 1 0.00 0.00 -0.01 0.04 0.01 0.65 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.25 0.23 -0.10 0.00 0.00 0.00 48 1 0.00 0.00 -0.05 0.00 -0.01 0.16 0.00 0.00 0.00 49 1 0.10 0.02 -0.03 -0.09 -0.03 0.02 0.00 0.00 0.00 50 1 -0.11 0.01 0.29 0.02 0.00 -0.04 0.00 0.00 0.00 51 1 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.33 -0.19 -0.85 0.02 -0.01 -0.05 0.00 0.00 0.00 53 1 0.04 -0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3029.2862 3030.0302 3035.0721 Red. masses -- 1.0606 1.0842 1.0916 Frc consts -- 5.7342 5.8648 5.9246 IR Inten -- 5.3253 36.0138 19.5042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.02 12 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.03 0.00 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.05 0.04 14 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.03 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.06 0.00 18 1 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.46 -0.01 0.00 0.02 0.00 -0.06 -0.30 0.00 20 1 0.13 -0.15 0.32 0.01 -0.01 0.02 0.08 -0.07 0.18 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.10 0.47 0.01 22 1 0.06 -0.06 0.14 0.00 0.00 0.01 -0.20 0.19 -0.47 23 1 0.06 0.32 -0.01 0.00 0.02 0.00 -0.08 -0.38 0.00 24 1 0.10 -0.11 0.24 0.01 -0.01 0.01 0.02 -0.01 0.05 25 1 -0.07 -0.37 0.01 0.00 -0.02 0.00 -0.03 -0.19 0.01 26 1 -0.18 0.20 -0.44 -0.01 0.01 -0.02 -0.13 0.14 -0.31 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.06 -0.02 0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.06 0.02 -0.03 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.01 0.00 0.14 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.04 0.04 -0.02 0.00 0.00 0.00 48 1 0.00 0.00 0.01 -0.01 0.01 -0.22 0.00 0.00 0.00 49 1 -0.04 -0.01 0.01 0.76 0.20 -0.19 0.00 0.00 0.00 50 1 0.01 0.00 -0.02 -0.15 0.01 0.39 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 -0.07 0.12 -0.10 0.00 0.00 0.00 52 1 0.00 0.00 -0.01 -0.08 0.05 0.22 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3037.6261 3041.1260 3046.4846 Red. masses -- 1.0688 1.0366 1.0712 Frc consts -- 5.8106 5.6482 5.8577 IR Inten -- 65.0605 59.6154 50.5289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 0.00 0.01 -0.05 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.03 0.03 0.05 0.22 -0.23 -0.40 0.00 0.00 0.00 17 1 -0.02 -0.09 0.00 0.12 0.57 -0.02 0.00 0.00 0.00 18 1 -0.05 0.06 -0.12 0.22 -0.23 0.50 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.01 0.04 0.00 0.00 0.00 0.00 20 1 0.12 -0.12 0.29 0.02 -0.03 0.06 0.00 0.00 0.00 21 1 0.08 0.41 0.00 0.02 0.11 0.00 0.00 0.00 0.00 22 1 -0.05 0.05 -0.12 0.02 -0.02 0.05 0.00 0.00 0.00 23 1 0.08 0.38 -0.01 0.01 0.07 0.00 0.00 0.00 0.00 24 1 0.15 -0.17 0.36 0.02 -0.02 0.05 0.00 0.00 0.00 25 1 0.05 0.29 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 26 1 0.17 -0.19 0.41 0.03 -0.03 0.07 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.03 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.17 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.12 0.11 50 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.26 0.03 0.67 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.30 -0.23 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 0.18 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.05 136 137 138 A A A Frequencies -- 3055.1002 3058.4517 3063.7037 Red. masses -- 1.1014 1.0357 1.0923 Frc consts -- 6.0570 5.7080 6.0406 IR Inten -- 5.6471 13.8635 26.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.16 0.16 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.08 -0.36 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.19 -0.19 0.45 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.06 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.01 -0.01 31 1 0.00 0.00 0.00 -0.37 0.07 0.05 0.13 -0.02 -0.02 32 1 0.00 0.00 0.00 0.20 0.33 0.05 -0.07 -0.12 -0.02 33 1 0.00 0.00 0.00 0.07 -0.15 -0.39 -0.03 0.05 0.15 34 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 0.01 35 1 0.00 0.00 0.00 0.46 -0.01 -0.07 0.15 0.00 -0.02 36 1 0.00 0.00 0.00 -0.15 0.21 -0.23 -0.05 0.07 -0.08 37 1 0.00 0.00 0.00 -0.16 -0.39 -0.05 -0.05 -0.13 -0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.07 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.60 -0.18 0.24 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.65 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 49 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.01 50 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 51 1 0.00 0.00 0.00 0.05 -0.08 0.06 -0.01 0.02 -0.01 52 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3063.9549 3065.9382 3084.9600 Red. masses -- 1.0433 1.1038 1.1055 Frc consts -- 5.7709 6.1134 6.1990 IR Inten -- 26.1074 10.3385 60.8053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 -0.06 0.03 12 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 -0.05 0.03 13 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 14 6 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.03 0.15 0.00 -0.02 -0.10 0.00 18 1 0.00 0.00 0.00 -0.06 0.06 -0.13 0.04 -0.04 0.09 19 1 0.00 0.00 0.00 -0.08 -0.38 -0.01 0.02 0.10 0.00 20 1 0.00 0.00 0.00 0.14 -0.14 0.35 -0.03 0.04 -0.09 21 1 0.00 0.00 0.00 -0.06 -0.30 0.00 0.04 0.20 0.00 22 1 0.00 0.00 0.00 0.10 -0.11 0.26 -0.07 0.07 -0.17 23 1 0.00 0.00 0.00 -0.04 -0.16 0.00 0.09 0.43 0.01 24 1 0.00 0.00 0.00 0.08 -0.08 0.19 -0.17 0.17 -0.41 25 1 0.00 0.00 0.00 0.10 0.51 0.00 0.10 0.52 0.00 26 1 0.00 0.00 0.00 -0.12 0.12 -0.28 -0.15 0.15 -0.35 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.34 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.20 -0.32 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.07 0.15 0.40 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.41 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.14 0.20 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.14 -0.35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.21 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 -0.01 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.04 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3090.0082 3105.6852 3110.5230 Red. masses -- 1.0991 1.1029 1.1018 Frc consts -- 6.1831 6.2674 6.2809 IR Inten -- 46.9310 68.6314 44.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.07 0.05 0.01 -0.05 -0.08 16 1 0.00 0.00 0.00 0.02 -0.03 -0.02 -0.39 0.38 0.66 17 1 0.00 0.00 0.00 0.15 0.64 -0.01 0.09 0.38 -0.03 18 1 0.00 0.00 0.00 -0.26 0.25 -0.57 0.13 -0.14 0.27 19 1 0.00 0.00 0.00 0.04 0.19 0.00 0.02 0.07 0.00 20 1 0.00 0.00 0.00 -0.08 0.08 -0.18 0.02 -0.02 0.05 21 1 0.00 0.00 0.00 0.01 0.08 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 -0.03 0.03 -0.07 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.01 25 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.05 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.16 0.03 0.39 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.38 -0.64 0.47 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.03 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3120.5507 3126.4568 3132.6075 Red. masses -- 1.0988 1.1027 1.1028 Frc consts -- 6.3040 6.3504 6.3759 IR Inten -- 22.6919 8.9798 26.6133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 -0.06 -0.06 31 1 0.00 0.00 0.00 -0.13 0.03 0.02 -0.20 0.03 0.01 32 1 0.00 0.00 0.00 -0.14 -0.24 -0.04 0.32 0.51 0.07 33 1 0.00 0.00 0.00 0.03 -0.04 -0.13 -0.12 0.23 0.66 34 6 0.00 0.00 0.00 -0.07 -0.05 0.00 -0.02 -0.01 0.00 35 1 0.01 0.00 0.00 0.64 -0.02 -0.10 0.19 0.00 -0.03 36 1 0.00 0.00 0.00 0.02 -0.06 0.05 0.04 -0.06 0.06 37 1 0.00 0.00 0.00 0.23 0.61 0.08 0.06 0.15 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.07 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.21 -0.08 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.01 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.64 0.63 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.01 0.02 -0.01 52 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3139.5427 3140.0032 3153.0689 Red. masses -- 1.1021 1.1018 1.0896 Frc consts -- 6.4004 6.4002 6.3825 IR Inten -- 20.0508 35.6179 21.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 0.67 -0.46 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.06 -0.01 0.01 -0.07 -0.01 0.02 0.00 0.00 0.00 31 1 0.49 -0.10 -0.06 0.62 -0.12 -0.07 0.00 0.00 0.00 32 1 0.17 0.29 0.05 0.16 0.28 0.05 0.00 0.00 0.00 33 1 0.01 -0.05 -0.12 0.02 -0.08 -0.20 0.00 0.00 0.00 34 6 0.02 -0.06 0.03 -0.04 0.04 -0.03 0.00 0.00 0.00 35 1 -0.11 -0.01 0.02 0.30 0.00 -0.05 0.00 0.00 0.00 36 1 -0.28 0.39 -0.44 0.24 -0.34 0.38 0.00 0.00 0.00 37 1 0.16 0.37 0.06 -0.06 -0.12 -0.02 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.04 0.03 0.03 -0.05 0.04 0.00 0.00 0.00 52 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 53 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3203.6617 3220.9003 3751.3925 Red. masses -- 1.0906 1.0894 1.0659 Frc consts -- 6.5951 6.6590 8.8375 IR Inten -- 6.0524 12.7049 36.8960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 -0.55 0.43 10 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.36 0.86 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.05 -0.06 0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.59 0.76 -0.26 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 314.22458 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4122.191616 16194.516041 18034.718299 X 0.999994 -0.002886 -0.001991 Y 0.002920 0.999843 0.017450 Z 0.001940 -0.017456 0.999846 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02101 0.00535 0.00480 Rotational constants (GHZ): 0.43781 0.11144 0.10007 Zero-point vibrational energy 1234284.8 (Joules/Mol) 295.00116 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.14 35.77 64.89 89.57 99.71 (Kelvin) 127.85 141.04 183.90 190.85 218.30 229.60 261.05 283.26 300.54 320.93 335.33 354.79 358.93 368.74 389.95 413.85 421.23 452.31 464.97 493.54 512.91 549.46 557.82 601.37 620.29 643.28 683.94 710.29 726.89 772.89 793.90 820.05 873.83 896.07 916.57 962.01 1009.28 1043.28 1064.13 1103.82 1129.88 1149.20 1154.59 1182.04 1225.13 1238.34 1241.90 1298.17 1310.37 1338.49 1356.54 1368.96 1414.16 1426.61 1458.08 1468.40 1471.22 1482.04 1495.36 1506.91 1524.23 1541.77 1542.98 1552.66 1605.24 1624.83 1633.19 1636.92 1679.68 1684.59 1706.28 1739.31 1745.24 1761.99 1784.99 1795.58 1829.13 1832.72 1843.70 1866.54 1876.32 1888.20 1895.23 1931.88 1936.77 1938.63 1944.73 1963.70 1968.76 1987.12 2008.51 2013.38 2028.50 2038.68 2045.38 2058.24 2071.76 2073.90 2082.14 2122.71 2167.97 2170.63 2172.22 2176.57 2179.75 2187.21 2189.14 2189.92 2195.17 2201.23 2201.35 2207.15 2215.97 2220.16 2234.42 2345.27 2408.39 2506.00 4261.89 4315.82 4333.22 4340.76 4347.33 4352.08 4358.46 4359.53 4366.79 4370.46 4375.50 4383.21 4395.60 4400.42 4407.98 4408.34 4411.20 4438.56 4445.83 4468.38 4475.34 4489.77 4498.27 4507.12 4517.10 4517.76 4536.56 4609.35 4634.15 5397.41 Zero-point correction= 0.470114 (Hartree/Particle) Thermal correction to Energy= 0.493699 Thermal correction to Enthalpy= 0.494643 Thermal correction to Gibbs Free Energy= 0.416793 Sum of electronic and zero-point Energies= -968.289148 Sum of electronic and thermal Energies= -968.265563 Sum of electronic and thermal Enthalpies= -968.264619 Sum of electronic and thermal Free Energies= -968.342469 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 309.801 92.022 163.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.131 Rotational 0.889 2.981 35.442 Vibrational 308.023 86.060 85.277 Vibration 1 0.593 1.986 7.155 Vibration 2 0.593 1.985 6.202 Vibration 3 0.595 1.979 5.021 Vibration 4 0.597 1.972 4.384 Vibration 5 0.598 1.969 4.173 Vibration 6 0.602 1.957 3.685 Vibration 7 0.603 1.951 3.493 Vibration 8 0.611 1.925 2.979 Vibration 9 0.613 1.921 2.907 Vibration 10 0.619 1.901 2.650 Vibration 11 0.621 1.892 2.555 Vibration 12 0.630 1.865 2.314 Vibration 13 0.636 1.844 2.162 Vibration 14 0.642 1.827 2.053 Vibration 15 0.649 1.806 1.934 Vibration 16 0.654 1.790 1.855 Vibration 17 0.661 1.768 1.755 Vibration 18 0.662 1.764 1.734 Vibration 19 0.666 1.752 1.687 Vibration 20 0.675 1.727 1.590 Vibration 21 0.685 1.697 1.488 Vibration 22 0.688 1.687 1.458 Vibration 23 0.702 1.646 1.339 Vibration 24 0.708 1.629 1.294 Vibration 25 0.722 1.589 1.198 Vibration 26 0.732 1.562 1.137 Vibration 27 0.751 1.509 1.032 Vibration 28 0.756 1.496 1.009 Vibration 29 0.781 1.431 0.899 Vibration 30 0.792 1.402 0.855 Vibration 31 0.806 1.367 0.805 Vibration 32 0.832 1.305 0.723 Vibration 33 0.849 1.264 0.674 Vibration 34 0.860 1.238 0.645 Vibration 35 0.892 1.168 0.571 Vibration 36 0.907 1.136 0.540 Vibration 37 0.926 1.096 0.504 Vibration 38 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.194558-191 -191.710952 -441.430780 Total V=0 0.335847D+25 24.526141 56.473527 Vib (Bot) 0.715457-207 -207.145416 -476.969948 Vib (Bot) 1 0.134655D+02 1.129222 2.600129 Vib (Bot) 2 0.833048D+01 0.920670 2.119922 Vib (Bot) 3 0.458536D+01 0.661373 1.522868 Vib (Bot) 4 0.331627D+01 0.520650 1.198841 Vib (Bot) 5 0.297625D+01 0.473669 1.090664 Vib (Bot) 6 0.231425D+01 0.364409 0.839084 Vib (Bot) 7 0.209443D+01 0.321065 0.739279 Vib (Bot) 8 0.159585D+01 0.202992 0.467407 Vib (Bot) 9 0.153585D+01 0.186348 0.429082 Vib (Bot) 10 0.133574D+01 0.125723 0.289489 Vib (Bot) 11 0.126702D+01 0.102784 0.236668 Vib (Bot) 12 0.110642D+01 0.043921 0.101132 Vib (Bot) 13 0.101402D+01 0.006044 0.013918 Vib (Bot) 14 0.951255D+00 -0.021703 -0.049973 Vib (Bot) 15 0.885632D+00 -0.052747 -0.121454 Vib (Bot) 16 0.843936D+00 -0.073690 -0.169679 Vib (Bot) 17 0.792752D+00 -0.100863 -0.232245 Vib (Bot) 18 0.782549D+00 -0.106489 -0.245199 Vib (Bot) 19 0.759234D+00 -0.119624 -0.275445 Vib (Bot) 20 0.712684D+00 -0.147103 -0.338716 Vib (Bot) 21 0.665694D+00 -0.176725 -0.406925 Vib (Bot) 22 0.652189D+00 -0.185626 -0.427420 Vib (Bot) 23 0.599955D+00 -0.221881 -0.510901 Vib (Bot) 24 0.580583D+00 -0.236136 -0.543723 Vib (Bot) 25 0.540272D+00 -0.267388 -0.615683 Vib (Bot) 26 0.515355D+00 -0.287894 -0.662899 Vib (Bot) 27 0.472821D+00 -0.325303 -0.749037 Vib (Bot) 28 0.463819D+00 -0.333651 -0.768260 Vib (Bot) 29 0.420744D+00 -0.375982 -0.865731 Vib (Bot) 30 0.403797D+00 -0.393837 -0.906843 Vib (Bot) 31 0.384453D+00 -0.415157 -0.955935 Vib (Bot) 32 0.353229D+00 -0.451944 -1.040638 Vib (Bot) 33 0.334779D+00 -0.475241 -1.094283 Vib (Bot) 34 0.323803D+00 -0.489719 -1.127620 Vib (Bot) 35 0.295719D+00 -0.529120 -1.218344 Vib (Bot) 36 0.283917D+00 -0.546809 -1.259074 Vib (Bot) 37 0.270035D+00 -0.568580 -1.309203 Vib (Bot) 38 0.243999D+00 -0.612612 -1.410592 Vib (V=0) 0.123503D+10 9.091677 20.934359 Vib (V=0) 1 0.139748D+02 1.145344 2.637252 Vib (V=0) 2 0.884548D+01 0.946721 2.179906 Vib (V=0) 3 0.511254D+01 0.708637 1.631696 Vib (V=0) 4 0.385375D+01 0.585884 1.349047 Vib (V=0) 5 0.351796D+01 0.546291 1.257881 Vib (V=0) 6 0.286764D+01 0.457525 1.053490 Vib (V=0) 7 0.265328D+01 0.423783 0.975797 Vib (V=0) 8 0.217235D+01 0.336929 0.775807 Vib (V=0) 9 0.211519D+01 0.325348 0.749142 Vib (V=0) 10 0.192626D+01 0.284715 0.655579 Vib (V=0) 11 0.186211D+01 0.270005 0.621710 Vib (V=0) 12 0.171415D+01 0.234050 0.538920 Vib (V=0) 13 0.163059D+01 0.212344 0.488940 Vib (V=0) 14 0.157466D+01 0.197186 0.454037 Vib (V=0) 15 0.151703D+01 0.180993 0.416752 Vib (V=0) 16 0.148093D+01 0.170535 0.392672 Vib (V=0) 17 0.143726D+01 0.157535 0.362738 Vib (V=0) 18 0.142865D+01 0.154925 0.356727 Vib (V=0) 19 0.140909D+01 0.148937 0.342941 Vib (V=0) 20 0.137059D+01 0.136906 0.315238 Vib (V=0) 21 0.133256D+01 0.124685 0.287098 Vib (V=0) 22 0.132180D+01 0.121165 0.278992 Vib (V=0) 23 0.128099D+01 0.107546 0.247634 Vib (V=0) 24 0.126621D+01 0.102505 0.236027 Vib (V=0) 25 0.123613D+01 0.092066 0.211989 Vib (V=0) 26 0.121805D+01 0.085664 0.197248 Vib (V=0) 27 0.118816D+01 0.074874 0.172403 Vib (V=0) 28 0.118200D+01 0.072619 0.167211 Vib (V=0) 29 0.115347D+01 0.062007 0.142776 Vib (V=0) 30 0.114269D+01 0.057929 0.133386 Vib (V=0) 31 0.113072D+01 0.053354 0.122852 Vib (V=0) 32 0.111219D+01 0.046177 0.106327 Vib (V=0) 33 0.110173D+01 0.042075 0.096880 Vib (V=0) 34 0.109569D+01 0.039688 0.091386 Vib (V=0) 35 0.108090D+01 0.033787 0.077798 Vib (V=0) 36 0.107499D+01 0.031403 0.072307 Vib (V=0) 37 0.106826D+01 0.028677 0.066031 Vib (V=0) 38 0.105636D+01 0.023812 0.054828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.218935D+09 8.340315 19.204286 Rotational 0.124208D+08 7.094149 16.334882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000043 0.000001597 0.000001294 2 6 -0.000003517 -0.000000780 -0.000005042 3 6 0.000003684 -0.000000483 0.000002853 4 6 0.000005432 -0.000000785 -0.000001310 5 6 0.000000142 0.000000939 0.000000216 6 6 0.000001759 0.000001542 0.000005728 7 6 0.000002751 0.000003832 -0.000000943 8 8 -0.000000299 0.000000897 0.000001926 9 1 0.000000757 0.000007856 0.000002067 10 1 0.000002175 0.000003079 0.000001024 11 6 0.000002664 0.000000579 -0.000000408 12 6 0.000001213 0.000000588 0.000001581 13 6 0.000001970 -0.000001097 -0.000001262 14 6 0.000000712 0.000000934 0.000000825 15 6 0.000000080 -0.000000491 -0.000000422 16 1 0.000000185 -0.000000141 -0.000000201 17 1 0.000002315 -0.000001149 -0.000000399 18 1 0.000002255 0.000000976 0.000000499 19 1 -0.000000841 0.000001216 0.000000193 20 1 -0.000000667 -0.000001307 -0.000000560 21 1 0.000003190 -0.000001250 0.000000107 22 1 0.000003236 0.000001959 0.000000690 23 1 0.000000007 0.000001324 0.000000588 24 1 0.000000074 -0.000000965 -0.000001053 25 1 0.000004163 -0.000001254 0.000000323 26 1 0.000004145 0.000001461 0.000000809 27 1 0.000002148 -0.000002172 -0.000001107 28 8 0.000001344 -0.000002951 -0.000000436 29 6 0.000000106 -0.000002240 -0.000003230 30 6 0.000001275 -0.000004481 -0.000001318 31 1 -0.000000059 -0.000004751 -0.000001585 32 1 0.000001616 -0.000005799 -0.000002242 33 1 -0.000002545 -0.000004733 -0.000001987 34 6 0.000002831 -0.000001730 0.000000022 35 1 0.000002850 -0.000002574 -0.000000835 36 1 0.000003008 -0.000001652 -0.000000141 37 1 0.000003927 -0.000003073 -0.000001150 38 6 -0.000000314 -0.000002055 0.000000339 39 6 -0.000003031 -0.000002307 -0.000001891 40 6 -0.000002986 0.000001285 0.000001076 41 6 -0.000004395 0.000002080 0.000000845 42 6 -0.000002175 0.000002462 -0.000000931 43 1 -0.000002273 0.000004009 0.000001549 44 6 -0.000005643 0.000003326 0.000001923 45 1 -0.000005977 0.000004367 0.000001535 46 1 -0.000007159 0.000002533 0.000000033 47 1 -0.000005390 0.000004271 0.000001816 48 1 -0.000004876 -0.000000728 -0.000000313 49 1 -0.000004229 0.000000105 -0.000000231 50 1 -0.000001017 -0.000000076 -0.000000075 51 1 -0.000002645 -0.000002241 -0.000000971 52 1 -0.000002476 -0.000002053 -0.000000591 53 1 0.000000547 0.000002102 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007856 RMS 0.000002452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004294 RMS 0.000000578 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 --- 0.00071 0.00194 0.00212 0.00231 0.00238 Eigenvalues --- 0.00241 0.00271 0.00300 0.00305 0.00560 Eigenvalues --- 0.00666 0.00759 0.00865 0.01047 0.01345 Eigenvalues --- 0.01444 0.01545 0.01648 0.01666 0.01966 Eigenvalues --- 0.02020 0.02319 0.02572 0.02776 0.02998 Eigenvalues --- 0.03207 0.03234 0.03533 0.03726 0.03867 Eigenvalues --- 0.03938 0.03981 0.04004 0.04029 0.04122 Eigenvalues --- 0.04257 0.04435 0.04527 0.04591 0.04656 Eigenvalues --- 0.04681 0.04727 0.04762 0.04771 0.04795 Eigenvalues --- 0.04901 0.04986 0.05417 0.05566 0.05938 Eigenvalues --- 0.06132 0.06873 0.07024 0.07044 0.07378 Eigenvalues --- 0.07509 0.07918 0.08002 0.08047 0.08832 Eigenvalues --- 0.09598 0.10215 0.10961 0.11375 0.12021 Eigenvalues --- 0.12136 0.12272 0.12575 0.12612 0.12655 Eigenvalues --- 0.12670 0.12942 0.13121 0.13560 0.13916 Eigenvalues --- 0.13985 0.14153 0.14804 0.14831 0.15194 Eigenvalues --- 0.15586 0.15634 0.16295 0.16323 0.17405 Eigenvalues --- 0.17477 0.17849 0.18050 0.18535 0.18697 Eigenvalues --- 0.18971 0.19238 0.19679 0.20243 0.20506 Eigenvalues --- 0.21218 0.21931 0.22974 0.23672 0.24594 Eigenvalues --- 0.25210 0.26843 0.27167 0.27382 0.27703 Eigenvalues --- 0.27966 0.28451 0.28881 0.29051 0.29491 Eigenvalues --- 0.30164 0.30947 0.31488 0.31728 0.31901 Eigenvalues --- 0.32207 0.32432 0.32496 0.32650 0.32700 Eigenvalues --- 0.32824 0.32911 0.32951 0.33122 0.33143 Eigenvalues --- 0.33371 0.33458 0.33466 0.33649 0.33707 Eigenvalues --- 0.33742 0.33928 0.33951 0.33977 0.34061 Eigenvalues --- 0.34268 0.34340 0.34579 0.34642 0.34705 Eigenvalues --- 0.34939 0.35033 0.35618 0.36472 0.36751 Eigenvalues --- 0.39977 0.42483 0.45829 0.46784 0.47938 Eigenvalues --- 0.50844 0.51023 0.57974 Angle between quadratic step and forces= 71.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019383 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87920 0.00000 0.00000 0.00000 0.00000 2.87920 R2 2.91708 0.00000 0.00000 0.00000 0.00000 2.91708 R3 2.87687 0.00000 0.00000 0.00000 0.00000 2.87688 R4 2.08649 0.00000 0.00000 0.00000 0.00000 2.08650 R5 2.65701 0.00000 0.00000 0.00001 0.00001 2.65702 R6 2.66031 0.00000 0.00000 0.00000 0.00000 2.66031 R7 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R8 2.58382 0.00000 0.00000 0.00000 0.00000 2.58382 R9 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R10 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R11 2.64658 0.00000 0.00000 0.00000 0.00000 2.64658 R12 2.86030 0.00000 0.00000 0.00000 0.00000 2.86030 R13 2.63609 0.00000 0.00000 0.00001 0.00001 2.63609 R14 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R15 2.59869 0.00000 0.00000 0.00000 0.00000 2.59869 R16 1.83251 0.00000 0.00000 0.00000 0.00000 1.83251 R17 2.91423 0.00000 0.00000 0.00000 0.00000 2.91423 R18 2.07439 0.00000 0.00000 0.00000 0.00000 2.07438 R19 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 R20 2.89763 0.00000 0.00000 0.00000 0.00000 2.89762 R21 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 R22 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R23 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R24 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 R25 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 R26 2.89514 0.00000 0.00000 0.00000 0.00000 2.89514 R27 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 R28 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 R29 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R30 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R31 2.07325 0.00000 0.00000 0.00000 0.00000 2.07324 R32 2.75143 0.00000 0.00000 0.00001 0.00001 2.75144 R33 2.89152 0.00000 0.00000 0.00000 0.00000 2.89152 R34 2.90050 0.00000 0.00000 0.00000 0.00000 2.90050 R35 2.90946 0.00000 0.00000 0.00000 0.00000 2.90946 R36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 R37 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R39 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R40 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 R41 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R42 2.90052 0.00000 0.00000 0.00001 0.00001 2.90052 R43 2.07924 0.00000 0.00000 0.00000 0.00000 2.07924 R44 2.90909 0.00000 0.00000 -0.00001 -0.00001 2.90908 R45 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 R46 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 R47 2.86259 0.00000 0.00000 0.00000 0.00000 2.86259 R48 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 R49 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R50 2.53236 0.00000 0.00000 0.00000 0.00000 2.53236 R51 2.84956 0.00000 0.00000 0.00000 0.00000 2.84956 R52 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R53 2.07756 0.00000 0.00000 0.00000 0.00000 2.07756 R54 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R55 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A1 1.92362 0.00000 0.00000 0.00000 0.00000 1.92362 A2 2.01796 0.00000 0.00000 0.00000 0.00000 2.01797 A3 1.87349 0.00000 0.00000 -0.00001 -0.00001 1.87348 A4 1.88907 0.00000 0.00000 0.00000 0.00000 1.88908 A5 1.88685 0.00000 0.00000 0.00000 0.00000 1.88685 A6 1.86828 0.00000 0.00000 0.00000 0.00000 1.86828 A7 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A8 2.15576 0.00000 0.00000 0.00001 0.00001 2.15577 A9 2.02805 0.00000 0.00000 -0.00001 -0.00001 2.02804 A10 2.12826 0.00000 0.00000 0.00001 0.00001 2.12827 A11 2.14704 0.00000 0.00000 0.00000 0.00000 2.14703 A12 2.00789 0.00000 0.00000 0.00000 0.00000 2.00789 A13 2.10440 0.00000 0.00000 0.00000 0.00000 2.10439 A14 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A15 2.11626 0.00000 0.00000 0.00000 0.00000 2.11626 A16 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 A17 2.11198 0.00000 0.00000 0.00001 0.00001 2.11198 A18 2.10389 0.00000 0.00000 -0.00001 -0.00001 2.10388 A19 2.10380 0.00000 0.00000 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Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.860823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5236 -DE/DX = 0.0 ! ! R2 R(1,38) 1.5437 -DE/DX = 0.0 ! ! R3 R(1,42) 1.5224 -DE/DX = 0.0 ! ! R4 R(1,53) 1.1041 -DE/DX = 0.0 ! ! R5 R(2,3) 1.406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R8 R(3,28) 1.3673 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,27) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R12 R(5,11) 1.5136 -DE/DX = 0.0 ! ! R13 R(6,7) 1.395 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3752 -DE/DX = 0.0 ! ! R16 R(8,9) 0.9697 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5421 -DE/DX = 0.0 ! ! R18 R(11,25) 1.0977 -DE/DX = 0.0 ! ! R19 R(11,26) 1.0988 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5334 -DE/DX = 0.0 ! ! R21 R(12,23) 1.0991 -DE/DX = 0.0 ! ! R22 R(12,24) 1.0987 -DE/DX = 0.0 ! ! R23 R(13,14) 1.5343 -DE/DX = 0.0 ! ! R24 R(13,21) 1.1004 -DE/DX = 0.0 ! ! R25 R(13,22) 1.1006 -DE/DX = 0.0 ! ! R26 R(14,15) 1.532 -DE/DX = 0.0 ! ! R27 R(14,19) 1.0994 -DE/DX = 0.0 ! ! R28 R(14,20) 1.0992 -DE/DX = 0.0 ! ! R29 R(15,16) 1.0961 -DE/DX = 0.0 ! ! R30 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R31 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R32 R(28,29) 1.456 -DE/DX = 0.0 ! ! R33 R(29,30) 1.5301 -DE/DX = 0.0 ! ! R34 R(29,34) 1.5349 -DE/DX = 0.0 ! ! R35 R(29,38) 1.5396 -DE/DX = 0.0 ! ! R36 R(30,31) 1.0942 -DE/DX = 0.0 ! ! R37 R(30,32) 1.0946 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0951 -DE/DX = 0.0 ! ! R39 R(34,35) 1.0956 -DE/DX = 0.0 ! ! R40 R(34,36) 1.0937 -DE/DX = 0.0 ! ! R41 R(34,37) 1.0949 -DE/DX = 0.0 ! ! R42 R(38,39) 1.5349 -DE/DX = 0.0 ! ! R43 R(38,52) 1.1003 -DE/DX = 0.0 ! ! R44 R(39,40) 1.5394 -DE/DX = 0.0 ! ! R45 R(39,50) 1.0984 -DE/DX = 0.0 ! ! R46 R(39,51) 1.0957 -DE/DX = 0.0 ! ! R47 R(40,41) 1.5148 -DE/DX = 0.0 ! ! R48 R(40,48) 1.1022 -DE/DX = 0.0 ! ! R49 R(40,49) 1.1 -DE/DX = 0.0 ! ! R50 R(41,42) 1.3401 -DE/DX = 0.0 ! ! R51 R(41,44) 1.5079 -DE/DX = 0.0 ! ! R52 R(42,43) 1.0844 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0994 -DE/DX = 0.0 ! ! R54 R(44,46) 1.0996 -DE/DX = 0.0 ! ! R55 R(44,47) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,38) 110.2153 -DE/DX = 0.0 ! ! A2 A(2,1,42) 115.6208 -DE/DX = 0.0 ! ! A3 A(2,1,53) 107.343 -DE/DX = 0.0 ! ! A4 A(38,1,42) 108.236 -DE/DX = 0.0 ! ! A5 A(38,1,53) 108.1086 -DE/DX = 0.0 ! ! A6 A(42,1,53) 107.0446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1934 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.5158 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.1987 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9402 -DE/DX = 0.0 ! ! A11 A(2,3,28) 123.0163 -DE/DX = 0.0 ! ! A12 A(4,3,28) 115.0435 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.573 -DE/DX = 0.0 ! ! A14 A(3,4,27) 118.1643 -DE/DX = 0.0 ! ! A15 A(5,4,27) 121.2526 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4424 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.0074 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.5439 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.5389 -DE/DX = 0.0 ! ! A20 A(5,6,10) 120.0246 -DE/DX = 0.0 ! ! A21 A(7,6,10) 119.4308 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.0591 -DE/DX = 0.0 ! ! A23 A(2,7,8) 117.3807 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.5525 -DE/DX = 0.0 ! ! A25 A(7,8,9) 108.2405 -DE/DX = 0.0 ! ! A26 A(5,11,12) 112.926 -DE/DX = 0.0 ! ! A27 A(5,11,25) 109.5646 -DE/DX = 0.0 ! ! A28 A(5,11,26) 109.7308 -DE/DX = 0.0 ! ! A29 A(12,11,25) 109.0241 -DE/DX = 0.0 ! ! A30 A(12,11,26) 108.8996 -DE/DX = 0.0 ! ! A31 A(25,11,26) 106.4874 -DE/DX = 0.0 ! ! A32 A(11,12,13) 113.2483 -DE/DX = 0.0 ! ! A33 A(11,12,23) 109.0219 -DE/DX = 0.0 ! ! A34 A(11,12,24) 108.9298 -DE/DX = 0.0 ! ! A35 A(13,12,23) 109.6153 -DE/DX = 0.0 ! ! A36 A(13,12,24) 109.7325 -DE/DX = 0.0 ! ! A37 A(23,12,24) 106.0355 -DE/DX = 0.0 ! ! A38 A(12,13,14) 113.4052 -DE/DX = 0.0 ! ! A39 A(12,13,21) 109.3826 -DE/DX = 0.0 ! ! A40 A(12,13,22) 109.3884 -DE/DX = 0.0 ! ! A41 A(14,13,21) 109.2298 -DE/DX = 0.0 ! ! A42 A(14,13,22) 109.2181 -DE/DX = 0.0 ! ! A43 A(21,13,22) 105.9463 -DE/DX = 0.0 ! ! A44 A(13,14,15) 113.2555 -DE/DX = 0.0 ! ! A45 A(13,14,19) 109.1895 -DE/DX = 0.0 ! ! A46 A(13,14,20) 109.1964 -DE/DX = 0.0 ! ! A47 A(15,14,19) 109.4613 -DE/DX = 0.0 ! ! A48 A(15,14,20) 109.4857 -DE/DX = 0.0 ! ! A49 A(19,14,20) 105.9949 -DE/DX = 0.0 ! ! A50 A(14,15,16) 111.4444 -DE/DX = 0.0 ! ! A51 A(14,15,17) 111.1964 -DE/DX = 0.0 ! ! A52 A(14,15,18) 111.1917 -DE/DX = 0.0 ! ! A53 A(16,15,17) 107.6613 -DE/DX = 0.0 ! ! A54 A(16,15,18) 107.6729 -DE/DX = 0.0 ! ! A55 A(17,15,18) 107.4834 -DE/DX = 0.0 ! ! A56 A(3,28,29) 118.6904 -DE/DX = 0.0 ! ! A57 A(28,29,30) 103.4153 -DE/DX = 0.0 ! ! A58 A(28,29,34) 108.7468 -DE/DX = 0.0 ! ! A59 A(28,29,38) 106.9926 -DE/DX = 0.0 ! ! A60 A(30,29,34) 110.5319 -DE/DX = 0.0 ! ! A61 A(30,29,38) 112.235 -DE/DX = 0.0 ! ! A62 A(34,29,38) 114.2277 -DE/DX = 0.0 ! ! A63 A(29,30,31) 111.2637 -DE/DX = 0.0 ! ! A64 A(29,30,32) 109.5202 -DE/DX = 0.0 ! ! A65 A(29,30,33) 110.8161 -DE/DX = 0.0 ! ! A66 A(31,30,32) 108.2349 -DE/DX = 0.0 ! ! A67 A(31,30,33) 108.7276 -DE/DX = 0.0 ! ! A68 A(32,30,33) 108.1899 -DE/DX = 0.0 ! ! A69 A(29,34,35) 110.7313 -DE/DX = 0.0 ! ! A70 A(29,34,36) 111.6438 -DE/DX = 0.0 ! ! A71 A(29,34,37) 109.8883 -DE/DX = 0.0 ! ! A72 A(35,34,36) 108.257 -DE/DX = 0.0 ! ! A73 A(35,34,37) 108.2714 -DE/DX = 0.0 ! ! A74 A(36,34,37) 107.9404 -DE/DX = 0.0 ! ! A75 A(1,38,29) 111.7281 -DE/DX = 0.0 ! ! A76 A(1,38,39) 108.5491 -DE/DX = 0.0 ! ! A77 A(1,38,52) 106.8024 -DE/DX = 0.0 ! ! A78 A(29,38,39) 116.8928 -DE/DX = 0.0 ! ! A79 A(29,38,52) 104.8266 -DE/DX = 0.0 ! ! A80 A(39,38,52) 107.448 -DE/DX = 0.0 ! ! A81 A(38,39,40) 109.8394 -DE/DX = 0.0 ! ! A82 A(38,39,50) 109.5229 -DE/DX = 0.0 ! ! A83 A(38,39,51) 111.512 -DE/DX = 0.0 ! ! A84 A(40,39,50) 109.768 -DE/DX = 0.0 ! ! A85 A(40,39,51) 109.374 -DE/DX = 0.0 ! ! A86 A(50,39,51) 106.7702 -DE/DX = 0.0 ! ! A87 A(39,40,41) 113.6722 -DE/DX = 0.0 ! ! A88 A(39,40,48) 109.6543 -DE/DX = 0.0 ! ! A89 A(39,40,49) 109.9534 -DE/DX = 0.0 ! ! A90 A(41,40,48) 108.512 -DE/DX = 0.0 ! ! A91 A(41,40,49) 109.6181 -DE/DX = 0.0 ! ! A92 A(48,40,49) 105.0656 -DE/DX = 0.0 ! ! A93 A(40,41,42) 122.479 -DE/DX = 0.0 ! ! A94 A(40,41,44) 115.6949 -DE/DX = 0.0 ! ! A95 A(42,41,44) 121.8212 -DE/DX = 0.0 ! ! A96 A(1,42,41) 123.3737 -DE/DX = 0.0 ! ! A97 A(1,42,43) 117.1876 -DE/DX = 0.0 ! ! A98 A(41,42,43) 119.4155 -DE/DX = 0.0 ! ! A99 A(41,44,45) 111.3019 -DE/DX = 0.0 ! ! A100 A(41,44,46) 111.2023 -DE/DX = 0.0 ! ! A101 A(41,44,47) 111.7031 -DE/DX = 0.0 ! ! A102 A(45,44,46) 106.3771 -DE/DX = 0.0 ! ! A103 A(45,44,47) 108.0352 -DE/DX = 0.0 ! ! A104 A(46,44,47) 107.9927 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 13.0067 -DE/DX = 0.0 ! ! D2 D(38,1,2,7) -170.6161 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 136.129 -DE/DX = 0.0 ! ! D4 D(42,1,2,7) -47.4938 -DE/DX = 0.0 ! ! D5 D(53,1,2,3) -104.509 -DE/DX = 0.0 ! ! D6 D(53,1,2,7) 71.8681 -DE/DX = 0.0 ! ! D7 D(2,1,38,29) -44.8524 -DE/DX = 0.0 ! ! D8 D(2,1,38,39) -175.1922 -DE/DX = 0.0 ! ! D9 D(2,1,38,52) 69.2324 -DE/DX = 0.0 ! ! D10 D(42,1,38,29) -172.1884 -DE/DX = 0.0 ! ! D11 D(42,1,38,39) 57.4717 -DE/DX = 0.0 ! ! D12 D(42,1,38,52) -58.1036 -DE/DX = 0.0 ! ! D13 D(53,1,38,29) 72.1888 -DE/DX = 0.0 ! ! D14 D(53,1,38,39) -58.151 -DE/DX = 0.0 ! ! D15 D(53,1,38,52) -173.7264 -DE/DX = 0.0 ! ! D16 D(2,1,42,41) -150.8302 -DE/DX = 0.0 ! ! D17 D(2,1,42,43) 30.9355 -DE/DX = 0.0 ! ! D18 D(38,1,42,41) -26.6704 -DE/DX = 0.0 ! ! D19 D(38,1,42,43) 155.0952 -DE/DX = 0.0 ! ! D20 D(53,1,42,41) 89.6443 -DE/DX = 0.0 ! ! D21 D(53,1,42,43) -88.59 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -177.8936 -DE/DX = 0.0 ! ! D23 D(1,2,3,28) 2.122 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 5.4724 -DE/DX = 0.0 ! ! D25 D(7,2,3,28) -174.512 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 178.2096 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -2.792 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -5.2801 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 173.7183 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -2.1839 -DE/DX = 0.0 ! ! D31 D(2,3,4,27) 178.9625 -DE/DX = 0.0 ! ! D32 D(28,3,4,5) 177.8016 -DE/DX = 0.0 ! ! D33 D(28,3,4,27) -1.0519 -DE/DX = 0.0 ! ! D34 D(2,3,28,29) 16.7929 -DE/DX = 0.0 ! ! D35 D(4,3,28,29) -163.1925 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -1.5679 -DE/DX = 0.0 ! ! D37 D(3,4,5,11) 177.5239 -DE/DX = 0.0 ! ! D38 D(27,4,5,6) 177.2498 -DE/DX = 0.0 ! ! D39 D(27,4,5,11) -3.6584 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 1.7625 -DE/DX = 0.0 ! ! D41 D(4,5,6,10) -177.3582 -DE/DX = 0.0 ! ! D42 D(11,5,6,7) -177.3337 -DE/DX = 0.0 ! ! D43 D(11,5,6,10) 3.5456 -DE/DX = 0.0 ! ! D44 D(4,5,11,12) -94.0619 -DE/DX = 0.0 ! ! D45 D(4,5,11,25) 27.6684 -DE/DX = 0.0 ! ! D46 D(4,5,11,26) 144.2481 -DE/DX = 0.0 ! ! D47 D(6,5,11,12) 85.0109 -DE/DX = 0.0 ! ! D48 D(6,5,11,25) -153.2589 -DE/DX = 0.0 ! ! D49 D(6,5,11,26) -36.6791 -DE/DX = 0.0 ! ! D50 D(5,6,7,2) 1.7881 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) -177.1792 -DE/DX = 0.0 ! ! D52 D(10,6,7,2) -179.0861 -DE/DX = 0.0 ! ! D53 D(10,6,7,8) 1.9467 -DE/DX = 0.0 ! ! D54 D(2,7,8,9) -179.8514 -DE/DX = 0.0 ! ! D55 D(6,7,8,9) -0.837 -DE/DX = 0.0 ! ! D56 D(5,11,12,13) -179.8097 -DE/DX = 0.0 ! ! D57 D(5,11,12,23) -57.4942 -DE/DX = 0.0 ! ! D58 D(5,11,12,24) 57.7913 -DE/DX = 0.0 ! ! D59 D(25,11,12,13) 58.1558 -DE/DX = 0.0 ! ! D60 D(25,11,12,23) -179.5287 -DE/DX = 0.0 ! ! D61 D(25,11,12,24) -64.2432 -DE/DX = 0.0 ! ! D62 D(26,11,12,13) -57.6521 -DE/DX = 0.0 ! ! D63 D(26,11,12,23) 64.6634 -DE/DX = 0.0 ! ! D64 D(26,11,12,24) 179.9489 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) 179.6811 -DE/DX = 0.0 ! ! D66 D(11,12,13,21) -58.1287 -DE/DX = 0.0 ! ! D67 D(11,12,13,22) 57.5018 -DE/DX = 0.0 ! ! D68 D(23,12,13,14) 57.6967 -DE/DX = 0.0 ! ! D69 D(23,12,13,21) 179.8869 -DE/DX = 0.0 ! ! D70 D(23,12,13,22) -64.4827 -DE/DX = 0.0 ! ! D71 D(24,12,13,14) -58.3675 -DE/DX = 0.0 ! ! D72 D(24,12,13,21) 63.8227 -DE/DX = 0.0 ! ! D73 D(24,12,13,22) 179.4532 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -179.914 -DE/DX = 0.0 ! ! D75 D(12,13,14,19) -57.6696 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 57.8052 -DE/DX = 0.0 ! ! D77 D(21,13,14,15) 57.8109 -DE/DX = 0.0 ! ! D78 D(21,13,14,19) -179.9447 -DE/DX = 0.0 ! ! D79 D(21,13,14,20) -64.4699 -DE/DX = 0.0 ! ! D80 D(22,13,14,15) -57.6401 -DE/DX = 0.0 ! ! D81 D(22,13,14,19) 64.6043 -DE/DX = 0.0 ! ! D82 D(22,13,14,20) -179.9209 -DE/DX = 0.0 ! ! D83 D(13,14,15,16) 179.9273 -DE/DX = 0.0 ! ! D84 D(13,14,15,17) -59.9449 -DE/DX = 0.0 ! ! D85 D(13,14,15,18) 59.7879 -DE/DX = 0.0 ! ! D86 D(19,14,15,16) 57.8344 -DE/DX = 0.0 ! ! D87 D(19,14,15,17) 177.9623 -DE/DX = 0.0 ! ! D88 D(19,14,15,18) -62.305 -DE/DX = 0.0 ! ! D89 D(20,14,15,16) -57.9532 -DE/DX = 0.0 ! ! D90 D(20,14,15,17) 62.1747 -DE/DX = 0.0 ! ! D91 D(20,14,15,18) -178.0926 -DE/DX = 0.0 ! ! D92 D(3,28,29,30) -166.1458 -DE/DX = 0.0 ! ! D93 D(3,28,29,34) 76.3562 -DE/DX = 0.0 ! ! D94 D(3,28,29,38) -47.4821 -DE/DX = 0.0 ! ! D95 D(28,29,30,31) -172.5874 -DE/DX = 0.0 ! ! D96 D(28,29,30,32) -52.9698 -DE/DX = 0.0 ! ! D97 D(28,29,30,33) 66.3127 -DE/DX = 0.0 ! ! D98 D(34,29,30,31) -56.3468 -DE/DX = 0.0 ! ! D99 D(34,29,30,32) 63.2708 -DE/DX = 0.0 ! ! D100 D(34,29,30,33) -177.4467 -DE/DX = 0.0 ! ! D101 D(38,29,30,31) 72.4461 -DE/DX = 0.0 ! ! D102 D(38,29,30,32) -167.9363 -DE/DX = 0.0 ! ! D103 D(38,29,30,33) -48.6539 -DE/DX = 0.0 ! ! D104 D(28,29,34,35) -179.5457 -DE/DX = 0.0 ! ! D105 D(28,29,34,36) -58.844 -DE/DX = 0.0 ! ! D106 D(28,29,34,37) 60.8892 -DE/DX = 0.0 ! ! D107 D(30,29,34,35) 67.5786 -DE/DX = 0.0 ! ! D108 D(30,29,34,36) -171.7197 -DE/DX = 0.0 ! ! D109 D(30,29,34,37) -51.9865 -DE/DX = 0.0 ! ! D110 D(38,29,34,35) -60.1292 -DE/DX = 0.0 ! ! D111 D(38,29,34,36) 60.5725 -DE/DX = 0.0 ! ! D112 D(38,29,34,37) -179.6943 -DE/DX = 0.0 ! ! D113 D(28,29,38,1) 61.789 -DE/DX = 0.0 ! ! D114 D(28,29,38,39) -172.331 -DE/DX = 0.0 ! ! D115 D(28,29,38,52) -53.513 -DE/DX = 0.0 ! ! D116 D(30,29,38,1) 174.5578 -DE/DX = 0.0 ! ! D117 D(30,29,38,39) -59.5622 -DE/DX = 0.0 ! ! D118 D(30,29,38,52) 59.2558 -DE/DX = 0.0 ! ! D119 D(34,29,38,1) -58.6108 -DE/DX = 0.0 ! ! D120 D(34,29,38,39) 67.2692 -DE/DX = 0.0 ! ! D121 D(34,29,38,52) -173.9128 -DE/DX = 0.0 ! ! D122 D(1,38,39,40) -65.0702 -DE/DX = 0.0 ! ! D123 D(1,38,39,50) 55.5546 -DE/DX = 0.0 ! ! D124 D(1,38,39,51) 173.5116 -DE/DX = 0.0 ! ! D125 D(29,38,39,40) 167.4834 -DE/DX = 0.0 ! ! D126 D(29,38,39,50) -71.8918 -DE/DX = 0.0 ! ! D127 D(29,38,39,51) 46.0652 -DE/DX = 0.0 ! ! D128 D(52,38,39,40) 50.0856 -DE/DX = 0.0 ! ! D129 D(52,38,39,50) 170.7104 -DE/DX = 0.0 ! ! D130 D(52,38,39,51) -71.3326 -DE/DX = 0.0 ! ! D131 D(38,39,40,41) 38.4134 -DE/DX = 0.0 ! ! D132 D(38,39,40,48) -83.2341 -DE/DX = 0.0 ! ! D133 D(38,39,40,49) 161.7231 -DE/DX = 0.0 ! ! D134 D(50,39,40,41) -82.0631 -DE/DX = 0.0 ! ! D135 D(50,39,40,48) 156.2894 -DE/DX = 0.0 ! ! D136 D(50,39,40,49) 41.2466 -DE/DX = 0.0 ! ! D137 D(51,39,40,41) 161.1044 -DE/DX = 0.0 ! ! D138 D(51,39,40,48) 39.4569 -DE/DX = 0.0 ! ! D139 D(51,39,40,49) -75.586 -DE/DX = 0.0 ! ! D140 D(39,40,41,42) -6.7714 -DE/DX = 0.0 ! ! D141 D(39,40,41,44) 174.0219 -DE/DX = 0.0 ! ! D142 D(48,40,41,42) 115.5093 -DE/DX = 0.0 ! ! D143 D(48,40,41,44) -63.6973 -DE/DX = 0.0 ! ! D144 D(49,40,41,42) -130.2641 -DE/DX = 0.0 ! ! D145 D(49,40,41,44) 50.5293 -DE/DX = 0.0 ! ! D146 D(40,41,42,1) 1.0336 -DE/DX = 0.0 ! ! D147 D(40,41,42,43) 179.2305 -DE/DX = 0.0 ! ! D148 D(44,41,42,1) -179.8078 -DE/DX = 0.0 ! ! D149 D(44,41,42,43) -1.6109 -DE/DX = 0.0 ! ! D150 D(40,41,44,45) -60.9548 -DE/DX = 0.0 ! ! D151 D(40,41,44,46) 57.461 -DE/DX = 0.0 ! ! D152 D(40,41,44,47) 178.1914 -DE/DX = 0.0 ! ! D153 D(42,41,44,45) 119.8329 -DE/DX = 0.0 ! ! D154 D(42,41,44,46) -121.7513 -DE/DX = 0.0 ! ! 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 3 hours 8 minutes 0.6 seconds. File lengths (MBytes): RWF= 1000 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 11:39:38 2019.