Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556644/Gau-5639.inp" -scrdir="/scratch/webmo-13362/556644/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5640. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ------------------------ C10H16O trans-1-decalone ------------------------ 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 C 4 B10 3 A9 2 D8 0 C 11 B11 4 A10 3 D9 0 H 12 B12 11 A11 4 D10 0 H 12 B13 11 A12 4 D11 0 C 12 B14 11 A13 4 D12 0 C 3 B15 2 A14 1 D13 0 H 16 B16 3 A15 2 D14 0 H 16 B17 3 A16 2 D15 0 H 15 B18 16 A17 3 D16 0 H 15 B19 16 A18 3 D17 0 H 11 B20 4 A19 3 D18 0 H 11 B21 4 A20 3 D19 0 H 3 B22 2 A21 1 D20 0 H 2 B23 1 A22 6 D21 0 H 2 B24 1 A23 6 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.53548 B2 1.53882 B3 1.53976 B4 1.52279 B5 1.53336 B6 1.11578 B7 1.11511 B8 1.20996 B9 1.1163 B10 1.53772 B11 1.53569 B12 1.11669 B13 1.11615 B14 1.53465 B15 1.53845 B16 1.11559 B17 1.11626 B18 1.11665 B19 1.11607 B20 1.11587 B21 1.11652 B22 1.11751 B23 1.11561 B24 1.11634 B25 1.11633 B26 1.11672 A1 111.17422 A2 110.89316 A3 110.41285 A4 111.11622 A5 110.3257 A6 110.09377 A7 121.49473 A8 108.71846 A9 110.7587 A10 111.03734 A11 109.94021 A12 109.50664 A13 110.90909 A14 111.30475 A15 109.59389 A16 110.00166 A17 109.94697 A18 109.52879 A19 109.5749 A20 110.20831 A21 107.89758 A22 109.46076 A23 109.41322 A24 109.36329 A25 110.05052 D1 57.78144 D2 -53.3113 D3 -57.34471 D4 174.89079 D5 -66.55143 D6 131.65391 D7 61.74164 D8 -179.63078 D9 -56.50783 D10 178.0527 D11 -64.58907 D12 56.30046 D13 -178.78124 D14 -59.28788 D15 58.26114 D16 178.28356 D17 -64.36434 D18 64.37316 D19 -177.7177 D20 -60.45642 D21 63.98501 D22 -178.91395 D23 63.40397 D24 -179.2535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 estimate D2E/DX2 ! ! R2 R(1,6) 1.5334 estimate D2E/DX2 ! ! R3 R(1,26) 1.1163 estimate D2E/DX2 ! ! R4 R(1,27) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5388 estimate D2E/DX2 ! ! R6 R(2,24) 1.1156 estimate D2E/DX2 ! ! R7 R(2,25) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.5398 estimate D2E/DX2 ! ! R9 R(3,16) 1.5385 estimate D2E/DX2 ! ! R10 R(3,23) 1.1175 estimate D2E/DX2 ! ! R11 R(4,5) 1.5228 estimate D2E/DX2 ! ! R12 R(4,10) 1.1163 estimate D2E/DX2 ! ! R13 R(4,11) 1.5377 estimate D2E/DX2 ! ! R14 R(5,6) 1.5186 estimate D2E/DX2 ! ! R15 R(5,9) 1.21 estimate D2E/DX2 ! ! R16 R(6,7) 1.1158 estimate D2E/DX2 ! ! R17 R(6,8) 1.1151 estimate D2E/DX2 ! ! R18 R(11,12) 1.5357 estimate D2E/DX2 ! ! R19 R(11,21) 1.1159 estimate D2E/DX2 ! ! R20 R(11,22) 1.1165 estimate D2E/DX2 ! ! R21 R(12,13) 1.1167 estimate D2E/DX2 ! ! R22 R(12,14) 1.1162 estimate D2E/DX2 ! ! R23 R(12,15) 1.5347 estimate D2E/DX2 ! ! R24 R(15,16) 1.5354 estimate D2E/DX2 ! ! R25 R(15,19) 1.1167 estimate D2E/DX2 ! ! R26 R(15,20) 1.1161 estimate D2E/DX2 ! ! R27 R(16,17) 1.1156 estimate D2E/DX2 ! ! R28 R(16,18) 1.1163 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.1162 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.3633 estimate D2E/DX2 ! ! A3 A(2,1,27) 110.0505 estimate D2E/DX2 ! ! A4 A(6,1,26) 109.3002 estimate D2E/DX2 ! ! A5 A(6,1,27) 109.8571 estimate D2E/DX2 ! ! A6 A(26,1,27) 107.0611 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.1742 estimate D2E/DX2 ! ! A8 A(1,2,24) 109.4608 estimate D2E/DX2 ! ! A9 A(1,2,25) 109.4132 estimate D2E/DX2 ! ! A10 A(3,2,24) 109.6831 estimate D2E/DX2 ! ! A11 A(3,2,25) 109.8995 estimate D2E/DX2 ! ! A12 A(24,2,25) 107.1203 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8932 estimate D2E/DX2 ! ! A14 A(2,3,16) 111.3047 estimate D2E/DX2 ! ! A15 A(2,3,23) 107.8976 estimate D2E/DX2 ! ! A16 A(4,3,16) 110.4898 estimate D2E/DX2 ! ! A17 A(4,3,23) 108.1216 estimate D2E/DX2 ! ! A18 A(16,3,23) 107.9988 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.4129 estimate D2E/DX2 ! ! A20 A(3,4,10) 108.7185 estimate D2E/DX2 ! ! A21 A(3,4,11) 110.7587 estimate D2E/DX2 ! ! A22 A(5,4,10) 105.3041 estimate D2E/DX2 ! ! A23 A(5,4,11) 113.2933 estimate D2E/DX2 ! ! A24 A(10,4,11) 108.0936 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.726 estimate D2E/DX2 ! ! A26 A(4,5,9) 122.7211 estimate D2E/DX2 ! ! A27 A(6,5,9) 121.4947 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.9697 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.3257 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.0938 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.0536 estimate D2E/DX2 ! ! A32 A(5,6,8) 107.7464 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.5571 estimate D2E/DX2 ! ! A34 A(4,11,12) 111.0373 estimate D2E/DX2 ! ! A35 A(4,11,21) 109.5749 estimate D2E/DX2 ! ! A36 A(4,11,22) 110.2083 estimate D2E/DX2 ! ! A37 A(12,11,21) 109.3349 estimate D2E/DX2 ! ! A38 A(12,11,22) 109.2604 estimate D2E/DX2 ! ! A39 A(21,11,22) 107.3457 estimate D2E/DX2 ! ! A40 A(11,12,13) 109.9402 estimate D2E/DX2 ! ! A41 A(11,12,14) 109.5066 estimate D2E/DX2 ! ! A42 A(11,12,15) 110.9091 estimate D2E/DX2 ! ! A43 A(13,12,14) 107.0573 estimate D2E/DX2 ! ! A44 A(13,12,15) 109.9018 estimate D2E/DX2 ! ! A45 A(14,12,15) 109.4437 estimate D2E/DX2 ! ! A46 A(12,15,16) 110.8433 estimate D2E/DX2 ! ! A47 A(12,15,19) 109.9195 estimate D2E/DX2 ! ! A48 A(12,15,20) 109.4842 estimate D2E/DX2 ! ! A49 A(16,15,19) 109.947 estimate D2E/DX2 ! ! A50 A(16,15,20) 109.5288 estimate D2E/DX2 ! ! A51 A(19,15,20) 107.0382 estimate D2E/DX2 ! ! A52 A(3,16,15) 111.0964 estimate D2E/DX2 ! ! A53 A(3,16,17) 109.5939 estimate D2E/DX2 ! ! A54 A(3,16,18) 110.0017 estimate D2E/DX2 ! ! A55 A(15,16,17) 109.4037 estimate D2E/DX2 ! ! A56 A(15,16,18) 109.5169 estimate D2E/DX2 ! ! A57 A(17,16,18) 107.1418 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.3447 estimate D2E/DX2 ! ! D2 D(6,1,2,24) 63.985 estimate D2E/DX2 ! ! D3 D(6,1,2,25) -178.9139 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 63.404 estimate D2E/DX2 ! ! D5 D(26,1,2,24) -175.2663 estimate D2E/DX2 ! ! D6 D(26,1,2,25) -58.1653 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -179.2535 estimate D2E/DX2 ! ! D8 D(27,1,2,24) -57.9238 estimate D2E/DX2 ! ! D9 D(27,1,2,25) 59.1773 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.6438 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 174.8908 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.5514 estimate D2E/DX2 ! ! D13 D(26,1,6,5) -68.1421 estimate D2E/DX2 ! ! D14 D(26,1,6,7) 54.1049 estimate D2E/DX2 ! ! D15 D(26,1,6,8) 172.6627 estimate D2E/DX2 ! ! D16 D(27,1,6,5) 174.6651 estimate D2E/DX2 ! ! D17 D(27,1,6,7) -63.0879 estimate D2E/DX2 ! ! D18 D(27,1,6,8) 55.4699 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.7814 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -178.7812 estimate D2E/DX2 ! ! D21 D(1,2,3,23) -60.4564 estimate D2E/DX2 ! ! D22 D(24,2,3,4) -63.4181 estimate D2E/DX2 ! ! D23 D(24,2,3,16) 60.0193 estimate D2E/DX2 ! ! D24 D(24,2,3,23) 178.3441 estimate D2E/DX2 ! ! D25 D(25,2,3,4) 179.0664 estimate D2E/DX2 ! ! D26 D(25,2,3,16) -57.4963 estimate D2E/DX2 ! ! D27 D(25,2,3,23) 60.8286 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -53.3113 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 61.7416 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -179.6308 estimate D2E/DX2 ! ! D31 D(16,3,4,5) -177.2157 estimate D2E/DX2 ! ! D32 D(16,3,4,10) -62.1628 estimate D2E/DX2 ! ! D33 D(16,3,4,11) 56.4648 estimate D2E/DX2 ! ! D34 D(23,3,4,5) 64.7905 estimate D2E/DX2 ! ! D35 D(23,3,4,10) 179.8435 estimate D2E/DX2 ! ! D36 D(23,3,4,11) -61.5289 estimate D2E/DX2 ! ! D37 D(2,3,16,15) 179.6942 estimate D2E/DX2 ! ! D38 D(2,3,16,17) -59.2879 estimate D2E/DX2 ! ! D39 D(2,3,16,18) 58.2611 estimate D2E/DX2 ! ! D40 D(4,3,16,15) -56.6387 estimate D2E/DX2 ! ! D41 D(4,3,16,17) 64.3792 estimate D2E/DX2 ! ! D42 D(4,3,16,18) -178.0718 estimate D2E/DX2 ! ! D43 D(23,3,16,15) 61.4303 estimate D2E/DX2 ! ! D44 D(23,3,16,17) -177.5518 estimate D2E/DX2 ! ! D45 D(23,3,16,18) -60.0028 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 51.3167 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -131.4219 estimate D2E/DX2 ! ! D48 D(10,4,5,6) -65.8672 estimate D2E/DX2 ! ! D49 D(10,4,5,9) 111.3942 estimate D2E/DX2 ! ! D50 D(11,4,5,6) 176.204 estimate D2E/DX2 ! ! D51 D(11,4,5,9) -6.5347 estimate D2E/DX2 ! ! D52 D(3,4,11,12) -56.5078 estimate D2E/DX2 ! ! D53 D(3,4,11,21) 64.3732 estimate D2E/DX2 ! ! D54 D(3,4,11,22) -177.7177 estimate D2E/DX2 ! ! D55 D(5,4,11,12) 178.7918 estimate D2E/DX2 ! ! D56 D(5,4,11,21) -60.3272 estimate D2E/DX2 ! ! D57 D(5,4,11,22) 57.582 estimate D2E/DX2 ! ! D58 D(10,4,11,12) 62.4977 estimate D2E/DX2 ! ! D59 D(10,4,11,21) -176.6213 estimate D2E/DX2 ! ! D60 D(10,4,11,22) -58.7121 estimate D2E/DX2 ! ! D61 D(4,5,6,1) -51.0482 estimate D2E/DX2 ! ! D62 D(4,5,6,7) -173.4533 estimate D2E/DX2 ! ! D63 D(4,5,6,8) 69.5466 estimate D2E/DX2 ! ! D64 D(9,5,6,1) 131.6539 estimate D2E/DX2 ! ! D65 D(9,5,6,7) 9.2488 estimate D2E/DX2 ! ! D66 D(9,5,6,8) -107.7513 estimate D2E/DX2 ! ! D67 D(4,11,12,13) 178.0527 estimate D2E/DX2 ! ! D68 D(4,11,12,14) -64.5891 estimate D2E/DX2 ! ! D69 D(4,11,12,15) 56.3005 estimate D2E/DX2 ! ! D70 D(21,11,12,13) 57.0303 estimate D2E/DX2 ! ! D71 D(21,11,12,14) 174.3886 estimate D2E/DX2 ! ! D72 D(21,11,12,15) -64.7219 estimate D2E/DX2 ! ! D73 D(22,11,12,13) -60.1823 estimate D2E/DX2 ! ! D74 D(22,11,12,14) 57.176 estimate D2E/DX2 ! ! D75 D(22,11,12,15) 178.0655 estimate D2E/DX2 ! ! D76 D(11,12,15,16) -56.1679 estimate D2E/DX2 ! ! D77 D(11,12,15,19) -177.9195 estimate D2E/DX2 ! ! D78 D(11,12,15,20) 64.7709 estimate D2E/DX2 ! ! D79 D(13,12,15,16) -177.9426 estimate D2E/DX2 ! ! D80 D(13,12,15,19) 60.3058 estimate D2E/DX2 ! ! D81 D(13,12,15,20) -57.0038 estimate D2E/DX2 ! ! D82 D(14,12,15,16) 64.7588 estimate D2E/DX2 ! ! D83 D(14,12,15,19) -56.9928 estimate D2E/DX2 ! ! D84 D(14,12,15,20) -174.3024 estimate D2E/DX2 ! ! D85 D(12,15,16,3) 56.548 estimate D2E/DX2 ! ! D86 D(12,15,16,17) -64.5816 estimate D2E/DX2 ! ! D87 D(12,15,16,18) 178.2644 estimate D2E/DX2 ! ! D88 D(19,15,16,3) 178.2836 estimate D2E/DX2 ! ! D89 D(19,15,16,17) 57.1539 estimate D2E/DX2 ! ! D90 D(19,15,16,18) -60.0001 estimate D2E/DX2 ! ! D91 D(20,15,16,3) -64.3643 estimate D2E/DX2 ! ! D92 D(20,15,16,17) 174.506 estimate D2E/DX2 ! ! D93 D(20,15,16,18) 57.352 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 162 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535477 3 6 0 1.434932 0.000000 2.091308 4 6 0 2.224003 1.217014 1.574486 5 6 0 2.161633 1.283920 0.054442 6 6 0 0.771820 1.204299 -0.552410 7 1 0 0.842771 1.142321 -1.664209 8 1 0 0.236775 2.149991 -0.301688 9 8 0 3.143938 1.441794 -0.634139 10 1 0 1.721314 2.147691 1.931249 11 6 0 3.660015 1.209030 2.124386 12 6 0 3.662236 1.171012 3.659605 13 1 0 4.712050 1.130078 4.038023 14 1 0 3.207591 2.110002 4.056331 15 6 0 2.872302 -0.038011 4.178673 16 6 0 1.438554 -0.030486 3.629453 17 1 0 0.895746 0.861327 4.022594 18 1 0 0.894538 -0.934179 3.994711 19 1 0 2.852625 -0.028745 5.295114 20 1 0 3.385718 -0.979169 3.868454 21 1 0 4.205668 0.318281 1.731974 22 1 0 4.210838 2.116209 1.777644 23 1 0 1.944580 -0.925168 1.726394 24 1 0 -0.546933 0.898497 1.907154 25 1 0 -0.551208 -0.897054 1.906524 26 1 0 0.471506 -0.941739 -0.370126 27 1 0 -1.048945 0.013667 -0.382865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535477 0.000000 3 C 2.536257 1.538824 0.000000 4 C 2.984346 2.535515 1.539760 0.000000 5 C 2.514771 2.917974 2.515028 1.522794 0.000000 6 C 1.533362 2.530872 2.979815 2.575400 1.518615 7 H 2.187407 3.500450 3.969818 3.521722 2.170992 8 H 2.183928 2.837904 3.432852 2.887828 2.140558 9 O 3.516426 4.082934 3.525271 2.403088 1.209955 10 H 3.362324 2.780672 2.172605 1.116305 2.112436 11 C 4.401190 3.899266 2.532556 1.537720 2.556447 12 C 5.308102 4.392625 2.965081 2.533446 3.906629 13 H 6.307624 5.453735 3.975710 3.502420 4.732569 14 H 5.585210 4.592979 3.384634 2.815036 4.218004 15 C 5.070786 3.903595 2.534674 2.962629 4.388831 16 C 3.904267 2.540690 1.538452 2.529046 3.877010 17 H 4.210168 2.780287 2.182309 2.807849 4.186560 18 H 4.198882 2.778619 2.188073 3.500371 4.695872 19 H 6.014692 4.719445 3.503577 3.973682 5.446577 20 H 5.233240 4.226659 2.814709 3.381581 4.600722 21 H 4.559461 4.222270 2.812010 2.181633 2.815075 22 H 5.036816 4.718914 3.504623 2.190283 2.803813 23 H 2.760030 2.161892 1.117515 2.165664 2.778958 24 H 2.177997 1.115606 2.183804 2.808952 3.304153 25 H 2.177928 1.116339 2.187145 3.504473 3.942887 26 H 1.116326 2.177272 2.806014 3.393078 2.826720 27 H 1.116717 2.186437 3.505904 3.998932 3.480315 6 7 8 9 10 6 C 0.000000 7 H 1.115783 0.000000 8 H 1.115109 1.799747 0.000000 9 O 2.385379 2.538917 3.010592 0.000000 10 H 2.821364 3.835352 2.681394 3.017179 0.000000 11 C 3.937884 4.721732 4.299978 2.816021 2.162625 12 C 5.108491 6.024383 5.327666 4.333381 2.776380 13 H 6.050041 6.891075 6.316755 4.938141 3.797174 14 H 5.290915 6.265250 5.274436 4.738256 2.593532 15 C 5.323393 6.296940 5.639769 5.042497 3.339608 16 C 4.411033 5.454658 4.653238 4.822257 2.776384 17 H 4.589516 5.693987 4.560079 5.203506 2.590371 18 H 5.026377 6.028093 5.329522 5.668449 3.799916 19 H 6.328008 7.337784 6.550859 6.115831 4.163210 20 H 5.580684 6.448074 6.090778 5.117897 4.037358 21 H 4.218383 4.849966 4.821105 2.826313 3.091677 22 H 4.252950 4.913113 4.485303 2.722096 2.494457 23 H 3.332108 4.121248 4.060335 3.551491 3.087763 24 H 2.807504 3.839968 2.656957 4.513965 2.589597 25 H 3.494630 4.341931 3.844685 5.057597 3.799400 26 H 2.174602 2.481088 3.101383 3.590659 4.050053 27 H 2.182093 2.548390 2.494703 4.436547 4.193271 11 12 13 14 15 11 C 0.000000 12 C 1.535691 0.000000 13 H 2.185182 1.116685 0.000000 14 H 2.179186 1.116152 1.795545 0.000000 15 C 2.528972 1.534655 2.183778 2.177464 0.000000 16 C 2.955759 2.527700 3.497086 2.809521 1.535361 17 H 3.371242 2.807335 3.825786 2.627728 2.177141 18 H 3.967282 3.493462 4.340095 3.823748 2.179107 19 H 3.498211 2.183982 2.525987 2.496963 1.116652 20 H 2.811624 2.177926 2.497365 3.100002 1.116070 21 H 1.115867 2.176748 2.496658 3.099849 2.809119 22 H 1.116517 2.176267 2.516542 2.489771 3.492462 23 H 2.766933 3.328907 4.150489 4.029400 2.767922 24 H 4.223983 4.567543 5.679008 4.492567 4.210466 25 H 4.713539 5.010319 6.029463 5.271871 4.197742 26 H 4.584210 5.557265 6.458050 6.032645 5.222271 27 H 5.467128 6.314763 7.347086 6.497628 6.015520 16 17 18 19 20 16 C 0.000000 17 H 1.115586 0.000000 18 H 1.116256 1.795723 0.000000 19 H 2.184954 2.498181 2.518921 0.000000 20 H 2.179121 3.100185 2.494783 1.795231 0.000000 21 H 3.373275 4.061703 4.201455 3.827156 2.630635 22 H 3.965231 4.195756 5.021763 4.337991 3.825399 23 H 2.162903 3.092597 2.499586 3.789971 2.582289 24 H 2.787739 2.560819 3.129607 4.888256 4.778920 25 H 2.771025 3.108590 2.540096 4.880838 4.399466 26 H 4.214522 4.767286 4.385295 6.212747 5.143888 27 H 4.721048 4.889624 4.882490 6.889375 6.222995 21 22 23 24 25 21 H 0.000000 22 H 1.798515 0.000000 23 H 2.580449 3.793222 0.000000 24 H 4.791092 4.912839 3.092906 0.000000 25 H 4.912777 5.636794 2.502437 1.795557 0.000000 26 H 4.466591 5.286451 2.562345 3.099950 2.496212 27 H 5.672415 6.062491 3.780420 2.505818 2.513654 26 27 26 H 0.000000 27 H 1.795755 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.295993 -1.233040 -0.272782 2 6 0 -0.931991 -1.812463 0.129035 3 6 0 0.214273 -0.870959 -0.280386 4 6 0 0.036053 0.520017 0.355449 5 6 0 -1.346885 1.074521 0.040954 6 6 0 -2.512859 0.151643 0.349167 7 1 0 -3.464264 0.599448 -0.024021 8 1 0 -2.593992 0.065151 1.457952 9 8 0 -1.521995 2.195487 -0.379480 10 1 0 0.064793 0.412523 1.466194 11 6 0 1.178050 1.460932 -0.063001 12 6 0 2.545267 0.865805 0.304270 13 1 0 3.361429 1.546344 -0.038854 14 1 0 2.630823 0.785621 1.414246 15 6 0 2.724580 -0.523015 -0.323578 16 6 0 1.584245 -1.462583 0.093769 17 1 0 1.629545 -1.633967 1.195180 18 1 0 1.719199 -2.454844 -0.399418 19 1 0 3.706801 -0.955813 -0.015615 20 1 0 2.742735 -0.429325 -1.435560 21 1 0 1.134623 1.634817 -1.164381 22 1 0 1.062417 2.453281 0.435482 23 1 0 0.181104 -0.752258 -1.391083 24 1 0 -0.908062 -1.975966 1.232335 25 1 0 -0.795591 -2.809608 -0.353986 26 1 0 -2.350075 -1.150638 -1.384748 27 1 0 -3.113963 -1.923814 0.044730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7380781 0.9477314 0.6562174 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 653.2913670548 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.27D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -465.940996394 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0103 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13166 -10.26456 -10.19661 -10.19531 -10.19359 Alpha occ. eigenvalues -- -10.19134 -10.19028 -10.18625 -10.18357 -10.18257 Alpha occ. eigenvalues -- -10.18049 -1.03498 -0.84953 -0.80109 -0.75118 Alpha occ. eigenvalues -- -0.74119 -0.70040 -0.62026 -0.61147 -0.57788 Alpha occ. eigenvalues -- -0.55461 -0.52620 -0.46875 -0.46480 -0.45833 Alpha occ. eigenvalues -- -0.44466 -0.43846 -0.42093 -0.41270 -0.40224 Alpha occ. eigenvalues -- -0.38847 -0.36828 -0.35928 -0.35588 -0.34872 Alpha occ. eigenvalues -- -0.34167 -0.33407 -0.32791 -0.32158 -0.29958 Alpha occ. eigenvalues -- -0.29295 -0.23240 Alpha virt. eigenvalues -- -0.00985 0.08330 0.08482 0.09569 0.11901 Alpha virt. eigenvalues -- 0.13063 0.13518 0.14832 0.15140 0.15841 Alpha virt. eigenvalues -- 0.16232 0.17014 0.17334 0.17918 0.18324 Alpha virt. eigenvalues -- 0.18826 0.19335 0.20003 0.21375 0.22845 Alpha virt. eigenvalues -- 0.24696 0.25085 0.26841 0.27283 0.28253 Alpha virt. eigenvalues -- 0.29435 0.30278 0.35152 0.37700 0.50307 Alpha virt. eigenvalues -- 0.51515 0.52470 0.53437 0.54003 0.55095 Alpha virt. eigenvalues -- 0.56650 0.57807 0.60618 0.61311 0.62787 Alpha virt. eigenvalues -- 0.63645 0.65497 0.66136 0.67752 0.69860 Alpha virt. eigenvalues -- 0.70821 0.72572 0.73075 0.75267 0.77277 Alpha virt. eigenvalues -- 0.77651 0.79299 0.81506 0.82240 0.82823 Alpha virt. eigenvalues -- 0.84720 0.85389 0.86366 0.86949 0.88061 Alpha virt. eigenvalues -- 0.88562 0.89385 0.90370 0.91352 0.91978 Alpha virt. eigenvalues -- 0.92135 0.93094 0.94539 0.94903 0.95396 Alpha virt. eigenvalues -- 0.95802 1.00509 1.04195 1.10729 1.11557 Alpha virt. eigenvalues -- 1.11928 1.17236 1.19554 1.23698 1.24708 Alpha virt. eigenvalues -- 1.31152 1.33876 1.39420 1.40952 1.44883 Alpha virt. eigenvalues -- 1.48370 1.50445 1.55770 1.59634 1.65434 Alpha virt. eigenvalues -- 1.66328 1.70076 1.71938 1.72567 1.74633 Alpha virt. eigenvalues -- 1.76196 1.79255 1.82222 1.82426 1.85400 Alpha virt. eigenvalues -- 1.86822 1.87781 1.90493 1.92457 1.93488 Alpha virt. eigenvalues -- 1.95609 1.96883 1.97809 1.98759 1.99560 Alpha virt. eigenvalues -- 2.02027 2.02083 2.05728 2.06542 2.08268 Alpha virt. eigenvalues -- 2.09391 2.13481 2.19350 2.20615 2.26090 Alpha virt. eigenvalues -- 2.28843 2.29772 2.31775 2.34563 2.36215 Alpha virt. eigenvalues -- 2.38399 2.39644 2.41604 2.44857 2.48116 Alpha virt. eigenvalues -- 2.51539 2.56666 2.59480 2.59556 2.62067 Alpha virt. eigenvalues -- 2.63881 2.68889 2.74242 2.75894 2.79138 Alpha virt. eigenvalues -- 2.85185 2.87527 2.99782 3.06196 4.01140 Alpha virt. eigenvalues -- 4.12555 4.19957 4.23812 4.30120 4.34212 Alpha virt. eigenvalues -- 4.50997 4.55331 4.59251 4.62016 4.71104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040831 0.362010 -0.037616 -0.001414 -0.030485 0.333911 2 C 0.362010 5.060997 0.372089 -0.041141 -0.013927 -0.045407 3 C -0.037616 0.372089 4.955721 0.352097 -0.018528 -0.008555 4 C -0.001414 -0.041141 0.352097 5.325542 0.281921 -0.137434 5 C -0.030485 -0.013927 -0.018528 0.281921 4.510656 0.347427 6 C 0.333911 -0.045407 -0.008555 -0.137434 0.347427 5.294315 7 H -0.028223 0.004298 -0.000028 0.006049 -0.022587 0.344411 8 H -0.035166 -0.003185 -0.001274 0.003939 -0.031354 0.350324 9 O 0.001516 0.000149 0.000665 -0.094519 0.592754 -0.077346 10 H -0.001299 -0.003945 -0.042574 0.347953 -0.036082 0.002381 11 C -0.000047 0.004468 -0.037766 0.347507 -0.026700 0.005980 12 C -0.000017 0.000219 -0.013782 -0.034453 0.004417 -0.000069 13 H -0.000000 0.000006 0.000177 0.004241 -0.000076 0.000002 14 H 0.000000 -0.000029 -0.001031 -0.005954 -0.000058 0.000000 15 C -0.000156 0.003980 -0.035153 -0.013284 -0.000084 -0.000018 16 C 0.004253 -0.040185 0.376394 -0.037554 0.002443 -0.000019 17 H 0.000071 -0.005467 -0.038908 -0.007530 -0.000011 -0.000006 18 H 0.000035 -0.004687 -0.033321 0.004925 -0.000065 0.000005 19 H 0.000002 -0.000131 0.004509 0.000166 0.000008 -0.000000 20 H 0.000002 0.000016 -0.005970 -0.001040 -0.000036 0.000000 21 H -0.000051 0.000060 -0.006567 -0.040592 -0.004036 0.000217 22 H -0.000007 -0.000150 0.004442 -0.031996 -0.003373 0.000180 23 H -0.003865 -0.045973 0.370333 -0.051614 -0.003505 0.000032 24 H -0.041345 0.367151 -0.039822 -0.005868 -0.001909 -0.003104 25 H -0.031773 0.360099 -0.031481 0.004814 0.000317 0.004656 26 H 0.374515 -0.038652 -0.005811 0.000264 -0.003335 -0.042380 27 H 0.364154 -0.029962 0.004452 -0.000314 0.003565 -0.029601 7 8 9 10 11 12 1 C -0.028223 -0.035166 0.001516 -0.001299 -0.000047 -0.000017 2 C 0.004298 -0.003185 0.000149 -0.003945 0.004468 0.000219 3 C -0.000028 -0.001274 0.000665 -0.042574 -0.037766 -0.013782 4 C 0.006049 0.003939 -0.094519 0.347953 0.347507 -0.034453 5 C -0.022587 -0.031354 0.592754 -0.036082 -0.026700 0.004417 6 C 0.344411 0.350324 -0.077346 0.002381 0.005980 -0.000069 7 H 0.565719 -0.026100 0.004398 -0.000095 -0.000137 0.000001 8 H -0.026100 0.585953 0.000908 0.001408 -0.000084 -0.000003 9 O 0.004398 0.000908 8.002888 0.000734 0.007182 0.000602 10 H -0.000095 0.001408 0.000734 0.622193 -0.040530 -0.003088 11 C -0.000137 -0.000084 0.007182 -0.040530 5.028063 0.353174 12 C 0.000001 -0.000003 0.000602 -0.003088 0.353174 5.036779 13 H -0.000000 -0.000000 0.000002 -0.000039 -0.032935 0.368635 14 H 0.000000 -0.000001 -0.000003 0.005202 -0.038349 0.367477 15 C -0.000000 0.000001 -0.000011 -0.000648 -0.043455 0.376432 16 C 0.000010 -0.000011 -0.000063 -0.007287 -0.012175 -0.046976 17 H -0.000000 -0.000007 -0.000000 0.005515 -0.000516 -0.004709 18 H -0.000000 0.000000 0.000001 0.000014 -0.000071 0.004854 19 H 0.000000 -0.000000 0.000000 -0.000037 0.004713 -0.033236 20 H -0.000000 -0.000000 -0.000000 0.000158 -0.004232 -0.040121 21 H 0.000001 -0.000003 0.002867 0.005723 0.373932 -0.040585 22 H -0.000004 -0.000015 0.004919 -0.003368 0.367153 -0.034887 23 H -0.000033 0.000094 0.000351 0.006587 -0.004250 -0.000633 24 H -0.000019 0.004635 -0.000013 0.005230 0.000076 -0.000026 25 H -0.000153 -0.000021 0.000002 -0.000002 -0.000160 -0.000000 26 H -0.003435 0.005474 0.000372 0.000094 -0.000037 -0.000001 27 H -0.002628 -0.006163 -0.000067 -0.000024 0.000010 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000156 0.004253 0.000071 0.000035 2 C 0.000006 -0.000029 0.003980 -0.040185 -0.005467 -0.004687 3 C 0.000177 -0.001031 -0.035153 0.376394 -0.038908 -0.033321 4 C 0.004241 -0.005954 -0.013284 -0.037554 -0.007530 0.004925 5 C -0.000076 -0.000058 -0.000084 0.002443 -0.000011 -0.000065 6 C 0.000002 0.000000 -0.000018 -0.000019 -0.000006 0.000005 7 H -0.000000 0.000000 -0.000000 0.000010 -0.000000 -0.000000 8 H -0.000000 -0.000001 0.000001 -0.000011 -0.000007 0.000000 9 O 0.000002 -0.000003 -0.000011 -0.000063 -0.000000 0.000001 10 H -0.000039 0.005202 -0.000648 -0.007287 0.005515 0.000014 11 C -0.032935 -0.038349 -0.043455 -0.012175 -0.000516 -0.000071 12 C 0.368635 0.367477 0.376432 -0.046976 -0.004709 0.004854 13 H 0.605710 -0.034804 -0.033677 0.004769 -0.000040 -0.000160 14 H -0.034804 0.621085 -0.041019 -0.004534 0.005009 -0.000033 15 C -0.033677 -0.041019 5.013930 0.370423 -0.039323 -0.032736 16 C 0.004769 -0.004534 0.370423 5.043193 0.366166 0.363253 17 H -0.000040 0.005009 -0.039323 0.366166 0.617598 -0.034774 18 H -0.000160 -0.000033 -0.032736 0.363253 -0.034774 0.610342 19 H -0.002612 -0.004085 0.364711 -0.032073 -0.003974 -0.002620 20 H -0.004007 0.005713 0.370097 -0.039277 0.005619 -0.003878 21 H -0.003828 0.005522 -0.004911 -0.000694 0.000137 -0.000018 22 H -0.002450 -0.003799 0.004791 0.000045 -0.000019 0.000013 23 H -0.000029 0.000149 -0.003463 -0.045704 0.005959 -0.003965 24 H -0.000000 -0.000011 0.000057 -0.004789 0.004932 -0.000207 25 H -0.000000 0.000001 0.000030 -0.004067 -0.000245 0.005074 26 H -0.000000 -0.000000 0.000002 0.000050 0.000003 -0.000000 27 H 0.000000 -0.000000 0.000002 -0.000149 0.000003 0.000000 19 20 21 22 23 24 1 C 0.000002 0.000002 -0.000051 -0.000007 -0.003865 -0.041345 2 C -0.000131 0.000016 0.000060 -0.000150 -0.045973 0.367151 3 C 0.004509 -0.005970 -0.006567 0.004442 0.370333 -0.039822 4 C 0.000166 -0.001040 -0.040592 -0.031996 -0.051614 -0.005868 5 C 0.000008 -0.000036 -0.004036 -0.003373 -0.003505 -0.001909 6 C -0.000000 0.000000 0.000217 0.000180 0.000032 -0.003104 7 H 0.000000 -0.000000 0.000001 -0.000004 -0.000033 -0.000019 8 H -0.000000 -0.000000 -0.000003 -0.000015 0.000094 0.004635 9 O 0.000000 -0.000000 0.002867 0.004919 0.000351 -0.000013 10 H -0.000037 0.000158 0.005723 -0.003368 0.006587 0.005230 11 C 0.004713 -0.004232 0.373932 0.367153 -0.004250 0.000076 12 C -0.033236 -0.040121 -0.040585 -0.034887 -0.000633 -0.000026 13 H -0.002612 -0.004007 -0.003828 -0.002450 -0.000029 -0.000000 14 H -0.004085 0.005713 0.005522 -0.003799 0.000149 -0.000011 15 C 0.364711 0.370097 -0.004911 0.004791 -0.003463 0.000057 16 C -0.032073 -0.039277 -0.000694 0.000045 -0.045704 -0.004789 17 H -0.003974 0.005619 0.000137 -0.000019 0.005959 0.004932 18 H -0.002620 -0.003878 -0.000018 0.000013 -0.003965 -0.000207 19 H 0.612176 -0.034853 -0.000048 -0.000155 -0.000033 0.000002 20 H -0.034853 0.613897 0.004915 -0.000034 0.005154 0.000003 21 H -0.000048 0.004915 0.595845 -0.030069 0.005467 0.000003 22 H -0.000155 -0.000034 -0.030069 0.585321 -0.000016 0.000002 23 H -0.000033 0.005154 0.005467 -0.000016 0.638213 0.005927 24 H 0.000002 0.000003 0.000003 0.000002 0.005927 0.615168 25 H -0.000004 0.000001 0.000001 0.000003 -0.003936 -0.034291 26 H 0.000000 -0.000002 -0.000011 -0.000000 0.005004 0.005512 27 H -0.000000 0.000000 0.000000 0.000000 -0.000008 -0.003771 25 26 27 1 C -0.031773 0.374515 0.364154 2 C 0.360099 -0.038652 -0.029962 3 C -0.031481 -0.005811 0.004452 4 C 0.004814 0.000264 -0.000314 5 C 0.000317 -0.003335 0.003565 6 C 0.004656 -0.042380 -0.029601 7 H -0.000153 -0.003435 -0.002628 8 H -0.000021 0.005474 -0.006163 9 O 0.000002 0.000372 -0.000067 10 H -0.000002 0.000094 -0.000024 11 C -0.000160 -0.000037 0.000010 12 C -0.000000 -0.000001 0.000000 13 H -0.000000 -0.000000 0.000000 14 H 0.000001 -0.000000 -0.000000 15 C 0.000030 0.000002 0.000002 16 C -0.004067 0.000050 -0.000149 17 H -0.000245 0.000003 0.000003 18 H 0.005074 -0.000000 0.000000 19 H -0.000004 0.000000 -0.000000 20 H 0.000001 -0.000002 0.000000 21 H 0.000001 -0.000011 0.000000 22 H 0.000003 -0.000000 0.000000 23 H -0.003936 0.005004 -0.000008 24 H -0.034291 0.005512 -0.003771 25 H 0.605242 -0.003802 -0.002574 26 H -0.003802 0.600352 -0.034774 27 H -0.002574 -0.034774 0.600559 Mulliken charges: 1 1 C -0.269836 2 C -0.262702 3 C -0.082692 4 C -0.174711 5 C 0.452642 6 C -0.339904 7 H 0.158554 8 H 0.150649 9 O -0.448289 10 H 0.135824 11 C -0.250815 12 C -0.260006 13 H 0.131116 14 H 0.123549 15 C -0.256517 16 C -0.255442 17 H 0.124518 18 H 0.128020 19 H 0.127577 20 H 0.127876 21 H 0.136723 22 H 0.143474 23 H 0.123757 24 H 0.126476 25 H 0.132270 26 H 0.140600 27 H 0.137289 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008053 2 C -0.003957 3 C 0.041065 4 C -0.038887 5 C 0.452642 6 C -0.030701 9 O -0.448289 11 C 0.029383 12 C -0.005340 15 C -0.001064 16 C -0.002904 Electronic spatial extent (au): = 1827.0173 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5768 Y= -2.6163 Z= 0.8504 Tot= 2.8108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.9563 YY= -75.3791 ZZ= -66.6048 XY= 4.8274 XZ= -1.5305 YZ= 2.1288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0238 YY= -5.3991 ZZ= 3.3753 XY= 4.8274 XZ= -1.5305 YZ= 2.1288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6960 YYY= -10.0061 ZZZ= -0.7736 XYY= 10.0727 XXY= -3.8697 XXZ= 1.7765 XZZ= -3.0311 YZZ= 2.7644 YYZ= 3.2921 XYZ= -3.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1489.3277 YYYY= -822.2407 ZZZZ= -164.1680 XXXY= -0.8909 XXXZ= -1.4958 YYYX= 20.0088 YYYZ= 12.4034 ZZZX= 0.6287 ZZZY= -3.4336 XXYY= -398.2253 XXZZ= -277.7964 YYZZ= -158.9475 XXYZ= -0.3342 YYXZ= -7.2074 ZZXY= -3.5902 N-N= 6.532913670548D+02 E-N=-2.386941842251D+03 KE= 4.611958852671D+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 -0.012022342 -0.006837011 -0.002473402 2 6 -0.007230206 -0.005680133 0.001496487 3 6 -0.010603213 -0.005998797 0.004060369 4 6 0.006199241 0.003954410 0.002062478 5 6 -0.005790730 0.006354619 -0.000510192 6 6 -0.005994419 0.002698800 -0.013030818 7 1 0.002378355 0.003350108 0.013278149 8 1 0.003227707 -0.007961449 -0.001479807 9 8 0.012388335 -0.000627163 -0.006197714 10 1 0.000734598 -0.007406770 -0.000770154 11 6 0.010970943 0.007073663 -0.004419432 12 6 0.007376580 0.002644950 0.005299519 13 1 -0.011015016 0.001886464 -0.003868050 14 1 0.004597753 -0.008151976 -0.002869290 15 6 0.002286167 -0.003213059 0.012060591 16 6 -0.002586323 -0.005938739 0.006470462 17 1 0.003777939 -0.007800402 -0.003829583 18 1 0.003557845 0.009597164 -0.004206787 19 1 0.000673286 -0.001631400 -0.011310736 20 1 -0.004655066 0.008354930 0.003326744 21 1 -0.005084344 0.009916758 0.002044436 22 1 -0.005847823 -0.012034576 0.000711925 23 1 -0.003517058 0.008017574 0.002683383 24 1 0.004521249 -0.007960378 -0.002227813 25 1 0.005240538 0.009793015 -0.002243115 26 1 -0.005147965 0.008959475 0.003045903 27 1 0.011563972 -0.001360076 0.002896448 ------------------------------------------------------------------- Cartesian Forces: Max 0.013278149 RMS 0.006466208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013502684 RMS 0.003590586 Search for a local minimum. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00474 0.00492 0.00506 0.00541 0.00571 Eigenvalues --- 0.00802 0.01624 0.01754 0.02602 0.02700 Eigenvalues --- 0.03635 0.03699 0.03848 0.04151 0.04285 Eigenvalues --- 0.04341 0.04720 0.04791 0.04814 0.04904 Eigenvalues --- 0.05096 0.05428 0.05501 0.05687 0.05831 Eigenvalues --- 0.05957 0.06899 0.07414 0.07998 0.08006 Eigenvalues --- 0.08007 0.08022 0.08034 0.08046 0.08312 Eigenvalues --- 0.09140 0.09819 0.10880 0.11852 0.11979 Eigenvalues --- 0.13802 0.14628 0.15730 0.17462 0.20149 Eigenvalues --- 0.20584 0.22323 0.24960 0.26931 0.27464 Eigenvalues --- 0.27678 0.28023 0.28381 0.28789 0.28834 Eigenvalues --- 0.28897 0.29717 0.30001 0.31817 0.31899 Eigenvalues --- 0.31902 0.31906 0.31920 0.31938 0.31939 Eigenvalues --- 0.31942 0.31947 0.31957 0.31966 0.31987 Eigenvalues --- 0.31995 0.32014 0.32016 0.32065 0.99976 RFO step: Lambda=-8.46356449D-03 EMin= 4.74329282D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01750596 RMS(Int)= 0.00030551 Iteration 2 RMS(Cart)= 0.00031211 RMS(Int)= 0.00017074 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90163 -0.00002 0.00000 -0.00014 -0.00025 2.90138 R2 2.89763 0.00446 0.00000 0.01494 0.01496 2.91260 R3 2.10955 -0.01074 0.00000 -0.03277 -0.03277 2.07678 R4 2.11029 -0.01187 0.00000 -0.03626 -0.03626 2.07403 R5 2.90796 -0.00006 0.00000 -0.00145 -0.00151 2.90644 R6 2.10819 -0.00937 0.00000 -0.02852 -0.02852 2.07967 R7 2.10957 -0.01120 0.00000 -0.03417 -0.03417 2.07540 R8 2.90972 0.00635 0.00000 0.02223 0.02222 2.93195 R9 2.90725 0.00016 0.00000 0.00136 0.00138 2.90864 R10 2.11180 -0.00912 0.00000 -0.02791 -0.02791 2.08388 R11 2.87766 0.00451 0.00000 0.01473 0.01484 2.89251 R12 2.10951 -0.00675 0.00000 -0.02059 -0.02059 2.08892 R13 2.90587 -0.00118 0.00000 -0.00440 -0.00441 2.90146 R14 2.86977 0.00356 0.00000 0.01248 0.01254 2.88231 R15 2.28648 0.01350 0.00000 0.01339 0.01339 2.29988 R16 2.10852 -0.01327 0.00000 -0.04039 -0.04039 2.06813 R17 2.10725 -0.00863 0.00000 -0.02623 -0.02623 2.08102 R18 2.90204 0.00102 0.00000 0.00262 0.00259 2.90463 R19 2.10868 -0.01112 0.00000 -0.03387 -0.03387 2.07481 R20 2.10991 -0.01288 0.00000 -0.03932 -0.03932 2.07059 R21 2.11023 -0.01174 0.00000 -0.03583 -0.03583 2.07439 R22 2.10922 -0.00975 0.00000 -0.02973 -0.02973 2.07950 R23 2.90008 0.00110 0.00000 0.00302 0.00301 2.90308 R24 2.90141 0.00085 0.00000 0.00327 0.00328 2.90469 R25 2.11017 -0.01133 0.00000 -0.03461 -0.03461 2.07556 R26 2.10907 -0.01011 0.00000 -0.03081 -0.03081 2.07825 R27 2.10815 -0.00942 0.00000 -0.02868 -0.02868 2.07947 R28 2.10942 -0.01088 0.00000 -0.03318 -0.03318 2.07624 A1 1.93934 0.00028 0.00000 0.00927 0.00916 1.94851 A2 1.90875 -0.00023 0.00000 -0.00597 -0.00593 1.90282 A3 1.92074 0.00081 0.00000 0.01161 0.01153 1.93227 A4 1.90765 -0.00039 0.00000 -0.00808 -0.00806 1.89959 A5 1.91737 0.00012 0.00000 0.00433 0.00418 1.92154 A6 1.86857 -0.00063 0.00000 -0.01216 -0.01213 1.85643 A7 1.94036 0.00104 0.00000 0.00745 0.00729 1.94765 A8 1.91045 -0.00017 0.00000 0.00089 0.00095 1.91140 A9 1.90962 0.00086 0.00000 0.01193 0.01195 1.92157 A10 1.91433 -0.00088 0.00000 -0.00925 -0.00924 1.90509 A11 1.91811 -0.00050 0.00000 -0.00151 -0.00159 1.91652 A12 1.86960 -0.00039 0.00000 -0.01010 -0.01016 1.85944 A13 1.93545 0.00024 0.00000 0.00975 0.00944 1.94489 A14 1.94263 0.00286 0.00000 0.02516 0.02505 1.96769 A15 1.88317 -0.00065 0.00000 -0.00864 -0.00847 1.87470 A16 1.92841 -0.00151 0.00000 0.00123 0.00080 1.92921 A17 1.88708 -0.00045 0.00000 -0.01891 -0.01891 1.86816 A18 1.88493 -0.00059 0.00000 -0.01080 -0.01079 1.87414 A19 1.92707 0.00152 0.00000 0.01683 0.01695 1.94402 A20 1.89750 -0.00291 0.00000 -0.03246 -0.03243 1.86507 A21 1.93310 0.00217 0.00000 0.01860 0.01850 1.95160 A22 1.83790 0.00094 0.00000 0.00157 0.00167 1.83958 A23 1.97734 -0.00264 0.00000 -0.00902 -0.00942 1.96792 A24 1.88659 0.00073 0.00000 0.00147 0.00163 1.88822 A25 2.01980 -0.00296 0.00000 -0.00659 -0.00728 2.01251 A26 2.14189 -0.00081 0.00000 -0.00396 -0.00498 2.13691 A27 2.12048 0.00383 0.00000 0.01390 0.01285 2.13333 A28 1.93679 0.00229 0.00000 0.01956 0.01957 1.95636 A29 1.92555 0.00309 0.00000 0.02810 0.02816 1.95371 A30 1.92150 -0.00228 0.00000 -0.01668 -0.01651 1.90499 A31 1.92080 -0.00359 0.00000 -0.02578 -0.02615 1.89465 A32 1.88053 0.00024 0.00000 -0.00316 -0.00317 1.87736 A33 1.87723 0.00007 0.00000 -0.00376 -0.00379 1.87343 A34 1.93797 -0.00108 0.00000 0.00373 0.00358 1.94155 A35 1.91244 -0.00059 0.00000 -0.01220 -0.01223 1.90021 A36 1.92350 -0.00040 0.00000 -0.00499 -0.00519 1.91831 A37 1.90825 0.00112 0.00000 0.00724 0.00728 1.91554 A38 1.90695 0.00235 0.00000 0.02605 0.02607 1.93303 A39 1.87354 -0.00138 0.00000 -0.02044 -0.02066 1.85288 A40 1.91882 -0.00066 0.00000 0.00007 -0.00004 1.91878 A41 1.91125 -0.00055 0.00000 -0.00434 -0.00426 1.90699 A42 1.93573 0.00214 0.00000 0.01403 0.01379 1.94951 A43 1.86850 -0.00025 0.00000 -0.01145 -0.01147 1.85703 A44 1.91815 0.00041 0.00000 0.00871 0.00868 1.92683 A45 1.91015 -0.00119 0.00000 -0.00803 -0.00794 1.90221 A46 1.93458 -0.00028 0.00000 0.00825 0.00806 1.94264 A47 1.91846 0.00073 0.00000 0.01084 0.01077 1.92922 A48 1.91086 -0.00005 0.00000 -0.00743 -0.00738 1.90348 A49 1.91894 0.00049 0.00000 0.00654 0.00642 1.92536 A50 1.91164 -0.00028 0.00000 -0.00843 -0.00837 1.90326 A51 1.86817 -0.00062 0.00000 -0.01057 -0.01054 1.85763 A52 1.93900 0.00161 0.00000 0.01744 0.01734 1.95633 A53 1.91277 -0.00101 0.00000 -0.01486 -0.01489 1.89788 A54 1.91989 -0.00114 0.00000 -0.00537 -0.00566 1.91423 A55 1.90946 -0.00053 0.00000 -0.00300 -0.00287 1.90659 A56 1.91143 0.00123 0.00000 0.01513 0.01509 1.92652 A57 1.86998 -0.00023 0.00000 -0.01037 -0.01047 1.85950 D1 -1.00085 0.00100 0.00000 0.02309 0.02319 -0.97766 D2 1.11675 0.00046 0.00000 0.01692 0.01697 1.13372 D3 -3.12264 0.00038 0.00000 0.01213 0.01216 -3.11048 D4 1.10661 0.00054 0.00000 0.01500 0.01504 1.12165 D5 -3.05897 -0.00000 0.00000 0.00883 0.00883 -3.05015 D6 -1.01518 -0.00008 0.00000 0.00404 0.00401 -1.01116 D7 -3.12856 0.00011 0.00000 0.00348 0.00347 -3.12509 D8 -1.01096 -0.00043 0.00000 -0.00269 -0.00275 -1.01371 D9 1.03284 -0.00051 0.00000 -0.00749 -0.00756 1.02527 D10 0.91881 -0.00031 0.00000 -0.02165 -0.02183 0.89698 D11 3.05242 -0.00118 0.00000 -0.02175 -0.02164 3.03078 D12 -1.16154 -0.00060 0.00000 -0.01937 -0.01943 -1.18097 D13 -1.18930 0.00006 0.00000 -0.01479 -0.01492 -1.20423 D14 0.94431 -0.00081 0.00000 -0.01489 -0.01473 0.92958 D15 3.01353 -0.00023 0.00000 -0.01251 -0.01253 3.00101 D16 3.04848 0.00098 0.00000 0.00216 0.00202 3.05050 D17 -1.10109 0.00011 0.00000 0.00205 0.00221 -1.09888 D18 0.96813 0.00069 0.00000 0.00444 0.00442 0.97255 D19 1.00848 -0.00104 0.00000 -0.02353 -0.02365 0.98483 D20 -3.12032 -0.00077 0.00000 0.00306 0.00312 -3.11720 D21 -1.05516 -0.00024 0.00000 -0.00091 -0.00094 -1.05611 D22 -1.10685 -0.00092 0.00000 -0.02332 -0.02337 -1.13023 D23 1.04753 -0.00065 0.00000 0.00327 0.00339 1.05093 D24 3.11269 -0.00012 0.00000 -0.00070 -0.00067 3.11202 D25 3.12530 0.00038 0.00000 -0.00463 -0.00475 3.12055 D26 -1.00350 0.00065 0.00000 0.02196 0.02202 -0.98148 D27 1.06166 0.00118 0.00000 0.01799 0.01795 1.07961 D28 -0.93046 0.00061 0.00000 0.02308 0.02314 -0.90732 D29 1.07759 0.00091 0.00000 0.01571 0.01567 1.09326 D30 -3.13515 0.00130 0.00000 0.00852 0.00831 -3.12684 D31 -3.09300 -0.00216 0.00000 -0.01696 -0.01680 -3.10980 D32 -1.08495 -0.00185 0.00000 -0.02433 -0.02428 -1.10922 D33 0.98550 -0.00146 0.00000 -0.03152 -0.03164 0.95386 D34 1.13081 -0.00032 0.00000 0.00670 0.00678 1.13759 D35 3.13886 -0.00001 0.00000 -0.00067 -0.00069 3.13817 D36 -1.07388 0.00037 0.00000 -0.00786 -0.00806 -1.08194 D37 3.13626 0.00077 0.00000 0.00547 0.00548 -3.14145 D38 -1.03477 0.00048 0.00000 0.00314 0.00305 -1.03172 D39 1.01685 -0.00108 0.00000 -0.02152 -0.02147 0.99537 D40 -0.98853 0.00203 0.00000 0.03673 0.03675 -0.95178 D41 1.12363 0.00173 0.00000 0.03439 0.03432 1.15795 D42 -3.10794 0.00018 0.00000 0.00973 0.00980 -3.09814 D43 1.07216 0.00028 0.00000 0.00811 0.00815 1.08031 D44 -3.09886 -0.00001 0.00000 0.00578 0.00572 -3.09314 D45 -1.04725 -0.00157 0.00000 -0.01888 -0.01880 -1.06605 D46 0.89565 -0.00230 0.00000 -0.03852 -0.03829 0.85735 D47 -2.29375 -0.00076 0.00000 0.04061 0.04038 -2.25336 D48 -1.14960 -0.00015 0.00000 -0.00956 -0.00938 -1.15898 D49 1.94419 0.00138 0.00000 0.06957 0.06929 2.01349 D50 3.07534 -0.00021 0.00000 -0.00749 -0.00737 3.06797 D51 -0.11405 0.00132 0.00000 0.07164 0.07131 -0.04274 D52 -0.98625 0.00166 0.00000 0.02530 0.02535 -0.96090 D53 1.12352 0.00197 0.00000 0.02869 0.02865 1.15217 D54 -3.10176 -0.00031 0.00000 -0.00664 -0.00652 -3.10828 D55 3.12051 -0.00006 0.00000 -0.00481 -0.00479 3.11572 D56 -1.05291 0.00025 0.00000 -0.00142 -0.00149 -1.05440 D57 1.00499 -0.00203 0.00000 -0.03675 -0.03666 0.96833 D58 1.09079 -0.00017 0.00000 -0.00248 -0.00247 1.08832 D59 -3.08262 0.00015 0.00000 0.00091 0.00083 -3.08179 D60 -1.02472 -0.00214 0.00000 -0.03442 -0.03434 -1.05906 D61 -0.89096 0.00190 0.00000 0.03660 0.03656 -0.85440 D62 -3.02733 -0.00111 0.00000 0.00548 0.00585 -3.02148 D63 1.21382 0.00063 0.00000 0.02584 0.02593 1.23975 D64 2.29779 0.00052 0.00000 -0.04095 -0.04141 2.25639 D65 0.16142 -0.00248 0.00000 -0.07207 -0.07212 0.08930 D66 -1.88061 -0.00074 0.00000 -0.05171 -0.05203 -1.93265 D67 3.10761 0.00025 0.00000 -0.00328 -0.00337 3.10423 D68 -1.12729 -0.00077 0.00000 -0.01972 -0.01978 -1.14707 D69 0.98263 -0.00124 0.00000 -0.02359 -0.02369 0.95894 D70 0.99537 0.00094 0.00000 0.00479 0.00480 1.00016 D71 3.04365 -0.00008 0.00000 -0.01165 -0.01161 3.03205 D72 -1.12961 -0.00055 0.00000 -0.01552 -0.01552 -1.14513 D73 -1.05038 0.00062 0.00000 0.01031 0.01034 -1.04004 D74 0.99791 -0.00040 0.00000 -0.00613 -0.00606 0.99185 D75 3.10783 -0.00087 0.00000 -0.01000 -0.00997 3.09786 D76 -0.98031 0.00101 0.00000 0.02539 0.02548 -0.95483 D77 -3.10528 0.00009 0.00000 0.00441 0.00443 -3.10086 D78 1.13047 0.00045 0.00000 0.01529 0.01533 1.14580 D79 -3.10568 0.00015 0.00000 0.01014 0.01015 -3.09553 D80 1.05253 -0.00077 0.00000 -0.01083 -0.01090 1.04163 D81 -0.99490 -0.00041 0.00000 0.00004 0.00000 -0.99490 D82 1.13025 0.00092 0.00000 0.02368 0.02371 1.15396 D83 -0.99471 -0.00001 0.00000 0.00271 0.00265 -0.99206 D84 -3.04215 0.00036 0.00000 0.01358 0.01356 -3.02859 D85 0.98695 -0.00088 0.00000 -0.02844 -0.02858 0.95837 D86 -1.12716 -0.00031 0.00000 -0.01911 -0.01916 -1.14632 D87 3.11130 -0.00043 0.00000 -0.01358 -0.01353 3.09777 D88 3.11164 0.00018 0.00000 -0.00494 -0.00503 3.10661 D89 0.99752 0.00076 0.00000 0.00439 0.00439 1.00191 D90 -1.04720 0.00064 0.00000 0.00992 0.01002 -1.03718 D91 -1.12337 -0.00045 0.00000 -0.01893 -0.01902 -1.14239 D92 3.04570 0.00012 0.00000 -0.00960 -0.00960 3.03610 D93 1.00098 -0.00000 0.00000 -0.00407 -0.00397 0.99701 Item Value Threshold Converged? Maximum Force 0.013503 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.069797 0.001800 NO RMS Displacement 0.017448 0.001200 NO Predicted change in Energy=-4.544610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013374 0.003919 -0.001965 2 6 0 -0.015596 -0.006656 1.533341 3 6 0 1.413626 0.002068 2.101467 4 6 0 2.224816 1.216205 1.577013 5 6 0 2.171514 1.305350 0.049892 6 6 0 0.777709 1.202763 -0.560989 7 1 0 0.877326 1.155000 -1.649806 8 1 0 0.240382 2.133588 -0.321089 9 8 0 3.172865 1.416537 -0.632842 10 1 0 1.713169 2.125490 1.942177 11 6 0 3.660033 1.222145 2.122475 12 6 0 3.672230 1.168519 3.658554 13 1 0 4.706891 1.135211 4.023742 14 1 0 3.231547 2.094508 4.057642 15 6 0 2.877402 -0.033362 4.191266 16 6 0 1.442701 -0.042871 3.639720 17 1 0 0.898667 0.830723 4.029284 18 1 0 0.902379 -0.931448 3.994158 19 1 0 2.863710 -0.030018 5.289515 20 1 0 3.384216 -0.961479 3.889242 21 1 0 4.197821 0.355216 1.716650 22 1 0 4.193071 2.108451 1.760657 23 1 0 1.919665 -0.906897 1.735745 24 1 0 -0.557799 0.875426 1.906276 25 1 0 -0.558026 -0.886785 1.903894 26 1 0 0.446511 -0.925493 -0.365930 27 1 0 -1.039386 0.014469 -0.391533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535344 0.000000 3 C 2.541802 1.538024 0.000000 4 C 2.995380 2.552791 1.551519 0.000000 5 C 2.543649 2.950497 2.545957 1.530649 0.000000 6 C 1.541280 2.545239 2.989102 2.581734 1.525252 7 H 2.198571 3.504166 3.960924 3.497404 2.141612 8 H 2.168345 2.843427 3.433461 2.895231 2.133747 9 O 3.541979 4.109028 3.545714 2.412962 1.217042 10 H 3.355846 2.775216 2.150354 1.105408 2.112688 11 C 4.414888 3.920112 2.556438 1.535386 2.553078 12 C 5.323474 4.415612 2.981010 2.535763 3.910666 13 H 6.306111 5.459656 3.978033 3.486221 4.716838 14 H 5.601829 4.618541 3.392604 2.817524 4.220012 15 C 5.093247 3.928704 2.551697 2.970119 4.409241 16 C 3.922271 2.562181 1.539184 2.540027 3.903297 17 H 4.215020 2.786901 2.160633 2.814410 4.204875 18 H 4.205058 2.784518 2.171429 3.493400 4.708631 19 H 6.023166 4.732842 3.502488 3.967862 5.451238 20 H 5.255198 4.245077 2.829803 3.381260 4.620581 21 H 4.561930 4.232899 2.832761 2.157208 2.790476 22 H 5.022954 4.715742 3.504042 2.168836 2.767377 23 H 2.754244 2.143976 1.102744 2.150785 2.792770 24 H 2.167327 1.100516 2.165034 2.822675 3.328686 25 H 2.173085 1.098256 2.171752 3.503374 3.961460 26 H 1.098987 2.159868 2.807797 3.394741 2.850475 27 H 1.097532 2.180305 3.497495 3.996794 3.488712 6 7 8 9 10 6 C 0.000000 7 H 1.094407 0.000000 8 H 1.101230 1.768846 0.000000 9 O 2.405750 2.524305 3.034931 0.000000 10 H 2.827074 3.813505 2.700285 3.043690 0.000000 11 C 3.938165 4.688077 4.300668 2.804798 2.153791 12 C 5.117027 5.999196 5.342892 4.327466 2.774827 13 H 6.038442 6.845078 6.310627 4.910820 3.778351 14 H 5.305495 6.244997 5.303007 4.739592 2.604155 15 C 5.340472 6.287339 5.657817 5.045942 3.327835 16 C 4.431678 5.452854 4.676596 4.835093 2.767055 17 H 4.606913 5.688381 4.588741 5.220209 2.587635 18 H 5.031874 6.017327 5.334233 5.663680 3.769997 19 H 6.332420 7.314654 6.560634 6.104295 4.144229 20 H 5.593065 6.437782 6.098362 5.113597 4.014080 21 H 4.195609 4.795661 4.793360 2.774356 3.059122 22 H 4.227884 4.851235 4.467443 2.692286 2.486594 23 H 3.321101 4.098761 4.036719 3.546697 3.046412 24 H 2.824558 3.844927 2.679780 4.545083 2.592537 25 H 3.496576 4.342569 3.835447 5.065557 3.772744 26 H 2.162686 2.482417 3.066345 3.604075 4.029923 27 H 2.177749 2.560830 2.476577 4.446019 4.180810 11 12 13 14 15 11 C 0.000000 12 C 1.537063 0.000000 13 H 2.172162 1.097722 0.000000 14 H 2.165523 1.100423 1.760125 0.000000 15 C 2.543365 1.536246 2.177305 2.161274 0.000000 16 C 2.969656 2.537444 3.491459 2.818336 1.537095 17 H 3.378502 2.818546 3.820381 2.653354 2.165242 18 H 3.968100 3.492072 4.329696 3.819092 2.178561 19 H 3.497455 2.179503 2.521360 2.483229 1.098339 20 H 2.822367 2.161726 2.482673 3.064429 1.099764 21 H 1.097941 2.169953 2.488015 3.072306 2.831647 22 H 1.095709 2.180999 2.516497 2.490153 3.496599 23 H 2.776916 3.328067 4.144124 4.015056 2.776672 24 H 4.237578 4.587977 5.680503 4.524785 4.224652 25 H 4.720952 5.019779 6.025079 5.280872 4.214567 26 H 4.596872 5.566563 6.454964 6.036955 5.241485 27 H 5.464728 6.319365 7.332831 6.508655 6.028728 16 17 18 19 20 16 C 0.000000 17 H 1.100409 0.000000 18 H 1.098701 1.762525 0.000000 19 H 2.177443 2.488062 2.517409 0.000000 20 H 2.162310 3.067500 2.484236 1.760486 0.000000 21 H 3.383394 4.056945 4.207432 3.833226 2.667544 22 H 3.965299 4.199089 5.005813 4.335099 3.822249 23 H 2.144564 3.053208 2.477076 3.780135 2.604888 24 H 2.801802 2.574967 3.123486 4.896209 4.779735 25 H 2.779962 3.096623 2.550291 4.889250 4.414574 26 H 4.220976 4.754645 4.383859 6.215206 5.170870 27 H 4.734453 4.895503 4.888711 6.892782 6.232638 21 22 23 24 25 21 H 0.000000 22 H 1.753793 0.000000 23 H 2.604475 3.776416 0.000000 24 H 4.787745 4.910430 3.056728 0.000000 25 H 4.918913 5.618262 2.483472 1.762213 0.000000 26 H 4.477687 5.269146 2.566625 3.068366 2.482477 27 H 5.655871 6.032851 3.759017 2.500620 2.512558 26 27 26 H 0.000000 27 H 1.758429 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.306785 -1.239162 -0.266298 2 6 0 -0.943367 -1.827537 0.123813 3 6 0 0.210998 -0.890576 -0.269969 4 6 0 0.037678 0.517554 0.357997 5 6 0 -1.348685 1.094311 0.060953 6 6 0 -2.518996 0.158887 0.346865 7 1 0 -3.437822 0.629535 -0.016422 8 1 0 -2.609054 0.063881 1.440286 9 8 0 -1.506550 2.208547 -0.402457 10 1 0 0.071931 0.385821 1.454992 11 6 0 1.174814 1.466639 -0.046439 12 6 0 2.548194 0.869781 0.300190 13 1 0 3.345428 1.547343 -0.031957 14 1 0 2.643814 0.789878 1.393535 15 6 0 2.735521 -0.522704 -0.321057 16 6 0 1.593440 -1.470709 0.078439 17 1 0 1.636881 -1.654101 1.162589 18 1 0 1.718457 -2.447262 -0.409268 19 1 0 3.704620 -0.948298 -0.027684 20 1 0 2.756342 -0.427428 -1.416488 21 1 0 1.113668 1.654236 -1.126506 22 1 0 1.040072 2.439093 0.440138 23 1 0 0.173679 -0.762991 -1.364671 24 1 0 -0.914399 -1.999259 1.210463 25 1 0 -0.805528 -2.808009 -0.351415 26 1 0 -2.362254 -1.158715 -1.360932 27 1 0 -3.120306 -1.910993 0.036032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7209338 0.9456486 0.6519888 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 652.5804928549 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.38D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556644/Gau-5640.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 0.000066 0.000728 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -465.945114625 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0098 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 0.000577427 -0.001445999 0.000854088 2 6 0.000786961 0.001158878 -0.000275884 3 6 -0.001576604 -0.002527662 -0.000394101 4 6 0.001856638 0.004034579 0.000083504 5 6 -0.000769420 -0.006198713 0.001034966 6 6 -0.000500166 0.002683039 -0.001065265 7 1 0.000405509 -0.000006947 0.000214400 8 1 -0.000383475 -0.000243342 0.000280925 9 8 -0.000091685 0.001371280 -0.000326319 10 1 -0.001017266 -0.000405060 0.000532272 11 6 -0.000350955 -0.000228407 0.001234951 12 6 0.000043029 0.000460369 -0.000245809 13 1 -0.000323475 -0.000222320 -0.000010245 14 1 0.000207236 0.000190458 0.000024061 15 6 0.000126067 -0.000343913 -0.000530967 16 6 0.000769377 0.000915677 0.000047000 17 1 -0.000419593 0.000136147 0.000299215 18 1 0.000174940 0.000209007 -0.000365432 19 1 -0.000293429 0.000291723 -0.000685436 20 1 0.000037209 -0.000259538 0.000135995 21 1 0.000251744 0.000050380 -0.000366209 22 1 -0.000313453 -0.000420974 -0.000230992 23 1 0.000293179 -0.000149399 -0.000249361 24 1 -0.000337384 0.000022058 0.000227776 25 1 0.000336788 0.000218200 -0.000126907 26 1 -0.000161187 -0.000060510 -0.000151061 27 1 0.000671988 0.000770991 0.000054832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006198713 RMS 0.001077376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176710 RMS 0.000332475 Search for a local minimum. Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.12D-03 DEPred=-4.54D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1414D-01 Trust test= 9.06D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00491 0.00525 0.00531 0.00558 Eigenvalues --- 0.00805 0.01590 0.01731 0.02543 0.02690 Eigenvalues --- 0.03535 0.03588 0.03723 0.04064 0.04221 Eigenvalues --- 0.04384 0.04726 0.04788 0.04808 0.04888 Eigenvalues --- 0.05107 0.05428 0.05487 0.05676 0.05786 Eigenvalues --- 0.05897 0.06994 0.07474 0.08055 0.08099 Eigenvalues --- 0.08123 0.08151 0.08163 0.08196 0.08432 Eigenvalues --- 0.09372 0.09938 0.10998 0.11932 0.12080 Eigenvalues --- 0.14022 0.14773 0.15937 0.17704 0.20188 Eigenvalues --- 0.20845 0.22454 0.25014 0.27031 0.27475 Eigenvalues --- 0.27675 0.28001 0.28407 0.28638 0.28823 Eigenvalues --- 0.28930 0.29739 0.29966 0.30615 0.31834 Eigenvalues --- 0.31901 0.31905 0.31916 0.31932 0.31940 Eigenvalues --- 0.31944 0.31948 0.31960 0.31974 0.31990 Eigenvalues --- 0.31997 0.32014 0.32060 0.32290 0.99711 RFO step: Lambda=-5.89102503D-04 EMin= 4.63919164D-03 Quartic linear search produced a step of -0.03361. Iteration 1 RMS(Cart)= 0.01437343 RMS(Int)= 0.00041281 Iteration 2 RMS(Cart)= 0.00042196 RMS(Int)= 0.00029231 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 -0.00048 0.00001 0.00082 0.00063 2.90201 R2 2.91260 -0.00023 -0.00050 0.00103 0.00055 2.91315 R3 2.07678 0.00003 0.00110 -0.00435 -0.00324 2.07354 R4 2.07403 -0.00064 0.00122 -0.00686 -0.00564 2.06839 R5 2.90644 -0.00089 0.00005 -0.00061 -0.00077 2.90567 R6 2.07967 0.00026 0.00096 -0.00308 -0.00213 2.07755 R7 2.07540 -0.00038 0.00115 -0.00580 -0.00465 2.07075 R8 2.93195 0.00028 -0.00075 0.00456 0.00376 2.93571 R9 2.90864 -0.00057 -0.00005 -0.00146 -0.00152 2.90712 R10 2.08388 0.00034 0.00094 -0.00275 -0.00181 2.08207 R11 2.89251 -0.00057 -0.00050 -0.00220 -0.00250 2.89001 R12 2.08892 0.00031 0.00069 -0.00184 -0.00115 2.08777 R13 2.90146 -0.00039 0.00015 -0.00171 -0.00155 2.89991 R14 2.88231 -0.00054 -0.00042 -0.00253 -0.00274 2.87957 R15 2.29988 0.00023 -0.00045 0.00203 0.00158 2.30146 R16 2.06813 -0.00018 0.00136 -0.00601 -0.00466 2.06347 R17 2.08102 0.00004 0.00088 -0.00343 -0.00254 2.07848 R18 2.90463 -0.00079 -0.00009 -0.00259 -0.00266 2.90196 R19 2.07481 0.00022 0.00114 -0.00394 -0.00280 2.07201 R20 2.07059 -0.00042 0.00132 -0.00660 -0.00528 2.06531 R21 2.07439 -0.00030 0.00120 -0.00578 -0.00457 2.06982 R22 2.07950 0.00009 0.00100 -0.00377 -0.00278 2.07672 R23 2.90308 -0.00012 -0.00010 -0.00023 -0.00031 2.90278 R24 2.90469 -0.00043 -0.00011 -0.00119 -0.00131 2.90338 R25 2.07556 -0.00068 0.00116 -0.00676 -0.00560 2.06996 R26 2.07825 0.00020 0.00104 -0.00358 -0.00254 2.07571 R27 2.07947 0.00042 0.00096 -0.00262 -0.00166 2.07781 R28 2.07624 -0.00037 0.00112 -0.00563 -0.00451 2.07173 A1 1.94851 0.00008 -0.00031 -0.00091 -0.00139 1.94711 A2 1.90282 0.00002 0.00020 0.00446 0.00478 1.90760 A3 1.93227 0.00024 -0.00039 0.00055 0.00012 1.93239 A4 1.89959 0.00020 0.00027 0.00260 0.00286 1.90245 A5 1.92154 -0.00063 -0.00014 -0.00702 -0.00705 1.91450 A6 1.85643 0.00011 0.00041 0.00057 0.00095 1.85738 A7 1.94765 0.00007 -0.00025 0.00745 0.00704 1.95469 A8 1.91140 0.00008 -0.00003 0.00022 0.00019 1.91159 A9 1.92157 -0.00005 -0.00040 -0.00030 -0.00061 1.92097 A10 1.90509 0.00012 0.00031 -0.00137 -0.00107 1.90402 A11 1.91652 -0.00019 0.00005 -0.00312 -0.00297 1.91355 A12 1.85944 -0.00003 0.00034 -0.00340 -0.00309 1.85635 A13 1.94489 -0.00002 -0.00032 -0.00359 -0.00405 1.94083 A14 1.96769 0.00030 -0.00084 0.00160 0.00073 1.96842 A15 1.87470 0.00004 0.00028 0.00464 0.00500 1.87970 A16 1.92921 -0.00056 -0.00003 -0.00554 -0.00547 1.92374 A17 1.86816 0.00009 0.00064 -0.00073 -0.00008 1.86809 A18 1.87414 0.00017 0.00036 0.00417 0.00450 1.87864 A19 1.94402 -0.00083 -0.00057 -0.01420 -0.01460 1.92941 A20 1.86507 -0.00026 0.00109 -0.01042 -0.00939 1.85568 A21 1.95160 0.00027 -0.00062 0.00657 0.00588 1.95748 A22 1.83958 0.00041 -0.00006 0.00890 0.00878 1.84835 A23 1.96792 0.00022 0.00032 -0.00014 0.00003 1.96795 A24 1.88822 0.00021 -0.00005 0.00965 0.00962 1.89784 A25 2.01251 0.00079 0.00024 -0.00495 -0.00617 2.00634 A26 2.13691 -0.00002 0.00017 0.00428 0.00196 2.13887 A27 2.13333 -0.00074 -0.00043 0.00394 0.00104 2.13437 A28 1.95636 -0.00086 -0.00066 -0.01229 -0.01273 1.94363 A29 1.95371 0.00039 -0.00095 0.01021 0.00918 1.96288 A30 1.90499 -0.00008 0.00055 -0.00379 -0.00330 1.90170 A31 1.89465 0.00003 0.00088 -0.00316 -0.00239 1.89226 A32 1.87736 0.00052 0.00011 0.00499 0.00506 1.88242 A33 1.87343 0.00006 0.00013 0.00460 0.00475 1.87819 A34 1.94155 -0.00002 -0.00012 0.00204 0.00196 1.94351 A35 1.90021 -0.00011 0.00041 -0.00209 -0.00168 1.89853 A36 1.91831 -0.00012 0.00017 -0.00340 -0.00326 1.91505 A37 1.91554 0.00022 -0.00024 0.00273 0.00245 1.91799 A38 1.93303 0.00016 -0.00088 0.00593 0.00507 1.93809 A39 1.85288 -0.00014 0.00069 -0.00567 -0.00498 1.84790 A40 1.91878 0.00020 0.00000 0.00055 0.00056 1.91934 A41 1.90699 0.00003 0.00014 0.00067 0.00082 1.90781 A42 1.94951 -0.00030 -0.00046 -0.00072 -0.00120 1.94832 A43 1.85703 -0.00007 0.00039 -0.00152 -0.00114 1.85589 A44 1.92683 -0.00003 -0.00029 -0.00105 -0.00135 1.92549 A45 1.90221 0.00018 0.00027 0.00208 0.00236 1.90457 A46 1.94264 0.00022 -0.00027 0.00293 0.00265 1.94528 A47 1.92922 -0.00018 -0.00036 -0.00140 -0.00175 1.92748 A48 1.90348 0.00016 0.00025 0.00218 0.00241 1.90590 A49 1.92536 -0.00026 -0.00022 -0.00361 -0.00382 1.92154 A50 1.90326 -0.00001 0.00028 0.00063 0.00090 1.90416 A51 1.85763 0.00008 0.00035 -0.00079 -0.00044 1.85719 A52 1.95633 0.00004 -0.00058 0.00405 0.00345 1.95978 A53 1.89788 0.00020 0.00050 0.00038 0.00087 1.89875 A54 1.91423 -0.00032 0.00019 -0.00491 -0.00470 1.90953 A55 1.90659 -0.00001 0.00010 0.00181 0.00188 1.90847 A56 1.92652 0.00013 -0.00051 0.00094 0.00046 1.92698 A57 1.85950 -0.00004 0.00035 -0.00257 -0.00222 1.85729 D1 -0.97766 -0.00048 -0.00078 0.01201 0.01135 -0.96632 D2 1.13372 -0.00022 -0.00057 0.01529 0.01473 1.14845 D3 -3.11048 -0.00024 -0.00041 0.01112 0.01074 -3.09974 D4 1.12165 -0.00016 -0.00051 0.01763 0.01721 1.13886 D5 -3.05015 0.00009 -0.00030 0.02091 0.02060 -3.02955 D6 -1.01116 0.00007 -0.00013 0.01674 0.01661 -0.99456 D7 -3.12509 0.00012 -0.00012 0.02130 0.02130 -3.10379 D8 -1.01371 0.00037 0.00009 0.02458 0.02469 -0.98902 D9 1.02527 0.00035 0.00025 0.02041 0.02070 1.04597 D10 0.89698 0.00016 0.00073 0.00979 0.01071 0.90769 D11 3.03078 -0.00015 0.00073 0.00416 0.00495 3.03574 D12 -1.18097 0.00010 0.00065 0.01372 0.01440 -1.16657 D13 -1.20423 -0.00005 0.00050 0.00308 0.00373 -1.20049 D14 0.92958 -0.00035 0.00050 -0.00254 -0.00203 0.92755 D15 3.00101 -0.00010 0.00042 0.00701 0.00742 3.00842 D16 3.05050 0.00007 -0.00007 0.00483 0.00490 3.05540 D17 -1.09888 -0.00024 -0.00007 -0.00079 -0.00086 -1.09974 D18 0.97255 0.00001 -0.00015 0.00876 0.00858 0.98113 D19 0.98483 0.00034 0.00079 -0.00870 -0.00800 0.97682 D20 -3.11720 -0.00019 -0.00010 -0.01766 -0.01787 -3.13508 D21 -1.05611 0.00023 0.00003 -0.00862 -0.00866 -1.06477 D22 -1.13023 0.00011 0.00079 -0.01287 -0.01208 -1.14231 D23 1.05093 -0.00042 -0.00011 -0.02183 -0.02195 1.02898 D24 3.11202 -0.00001 0.00002 -0.01279 -0.01274 3.09929 D25 3.12055 0.00019 0.00016 -0.00621 -0.00608 3.11447 D26 -0.98148 -0.00034 -0.00074 -0.01517 -0.01595 -0.99743 D27 1.07961 0.00007 -0.00060 -0.00613 -0.00673 1.07288 D28 -0.90732 -0.00009 -0.00078 -0.01716 -0.01810 -0.92542 D29 1.09326 -0.00018 -0.00053 -0.01979 -0.02029 1.07297 D30 -3.12684 0.00007 -0.00028 -0.01085 -0.01116 -3.13800 D31 -3.10980 -0.00004 0.00056 -0.01235 -0.01192 -3.12173 D32 -1.10922 -0.00013 0.00082 -0.01498 -0.01412 -1.12334 D33 0.95386 0.00012 0.00106 -0.00604 -0.00498 0.94887 D34 1.13759 0.00000 -0.00023 -0.01397 -0.01434 1.12325 D35 3.13817 -0.00009 0.00002 -0.01660 -0.01654 3.12163 D36 -1.08194 0.00016 0.00027 -0.00765 -0.00740 -1.08934 D37 -3.14145 0.00021 -0.00018 0.01269 0.01260 -3.12885 D38 -1.03172 0.00035 -0.00010 0.01779 0.01778 -1.01394 D39 0.99537 0.00024 0.00072 0.01222 0.01302 1.00840 D40 -0.95178 -0.00003 -0.00124 0.00483 0.00356 -0.94822 D41 1.15795 0.00011 -0.00115 0.00993 0.00873 1.16668 D42 -3.09814 -0.00000 -0.00033 0.00436 0.00398 -3.09416 D43 1.08031 -0.00013 -0.00027 0.00338 0.00310 1.08341 D44 -3.09314 0.00001 -0.00019 0.00848 0.00827 -3.08487 D45 -1.06605 -0.00010 0.00063 0.00291 0.00352 -1.06253 D46 0.85735 0.00069 0.00129 0.04965 0.05087 0.90822 D47 -2.25336 -0.00056 -0.00136 -0.06792 -0.06928 -2.32264 D48 -1.15898 0.00118 0.00032 0.06392 0.06420 -1.09478 D49 2.01349 -0.00007 -0.00233 -0.05365 -0.05594 1.95754 D50 3.06797 0.00055 0.00025 0.04683 0.04701 3.11498 D51 -0.04274 -0.00070 -0.00240 -0.07074 -0.07314 -0.11588 D52 -0.96090 -0.00032 -0.00085 0.00420 0.00340 -0.95749 D53 1.15217 -0.00012 -0.00096 0.00752 0.00659 1.15876 D54 -3.10828 -0.00042 0.00022 -0.00236 -0.00211 -3.11039 D55 3.11572 0.00041 0.00016 0.01815 0.01832 3.13403 D56 -1.05440 0.00060 0.00005 0.02146 0.02150 -1.03289 D57 0.96833 0.00030 0.00123 0.01158 0.01280 0.98113 D58 1.08832 -0.00035 0.00008 0.00125 0.00136 1.08968 D59 -3.08179 -0.00016 -0.00003 0.00457 0.00455 -3.07725 D60 -1.05906 -0.00046 0.00115 -0.00532 -0.00415 -1.06322 D61 -0.85440 -0.00075 -0.00123 -0.04617 -0.04736 -0.90176 D62 -3.02148 -0.00068 -0.00020 -0.04857 -0.04873 -3.07021 D63 1.23975 -0.00103 -0.00087 -0.05497 -0.05575 1.18400 D64 2.25639 0.00051 0.00139 0.07114 0.07246 2.32885 D65 0.08930 0.00058 0.00242 0.06874 0.07109 0.16039 D66 -1.93265 0.00023 0.00175 0.06234 0.06407 -1.86858 D67 3.10423 -0.00014 0.00011 -0.00888 -0.00876 3.09547 D68 -1.14707 -0.00009 0.00066 -0.01001 -0.00934 -1.15641 D69 0.95894 -0.00004 0.00080 -0.00743 -0.00661 0.95233 D70 1.00016 -0.00014 -0.00016 -0.00939 -0.00956 0.99061 D71 3.03205 -0.00009 0.00039 -0.01053 -0.01014 3.02191 D72 -1.14513 -0.00004 0.00052 -0.00794 -0.00741 -1.15253 D73 -1.04004 -0.00019 -0.00035 -0.00764 -0.00798 -1.04802 D74 0.99185 -0.00014 0.00020 -0.00878 -0.00856 0.98329 D75 3.09786 -0.00009 0.00034 -0.00619 -0.00583 3.09203 D76 -0.95483 -0.00013 -0.00086 0.00433 0.00346 -0.95137 D77 -3.10086 0.00018 -0.00015 0.00790 0.00774 -3.09311 D78 1.14580 0.00009 -0.00052 0.00837 0.00785 1.15365 D79 -3.09553 -0.00017 -0.00034 0.00488 0.00454 -3.09100 D80 1.04163 0.00015 0.00037 0.00844 0.00881 1.05044 D81 -0.99490 0.00006 -0.00000 0.00892 0.00892 -0.98598 D82 1.15396 -0.00017 -0.00080 0.00610 0.00530 1.15926 D83 -0.99206 0.00014 -0.00009 0.00966 0.00958 -0.98248 D84 -3.02859 0.00005 -0.00046 0.01014 0.00969 -3.01890 D85 0.95837 0.00042 0.00096 0.00062 0.00157 0.95994 D86 -1.14632 0.00016 0.00064 -0.00370 -0.00305 -1.14938 D87 3.09777 0.00014 0.00045 -0.00219 -0.00174 3.09603 D88 3.10661 0.00015 0.00017 -0.00168 -0.00152 3.10509 D89 1.00191 -0.00011 -0.00015 -0.00600 -0.00614 0.99577 D90 -1.03718 -0.00013 -0.00034 -0.00449 -0.00483 -1.04201 D91 -1.14239 0.00010 0.00064 -0.00434 -0.00370 -1.14609 D92 3.03610 -0.00017 0.00032 -0.00865 -0.00833 3.02778 D93 0.99701 -0.00019 0.00013 -0.00715 -0.00702 0.99000 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.089758 0.001800 NO RMS Displacement 0.014440 0.001200 NO Predicted change in Energy=-3.214682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020736 0.009499 -0.004152 2 6 0 -0.012785 -0.013971 1.531328 3 6 0 1.415840 -0.012288 2.099913 4 6 0 2.228793 1.202164 1.573029 5 6 0 2.181285 1.257852 0.045456 6 6 0 0.782537 1.203625 -0.556656 7 1 0 0.875924 1.176243 -1.644254 8 1 0 0.264423 2.136614 -0.290511 9 8 0 3.176353 1.430489 -0.635183 10 1 0 1.700271 2.106054 1.925488 11 6 0 3.661096 1.222475 2.123472 12 6 0 3.670995 1.176266 3.658398 13 1 0 4.702615 1.144298 4.025038 14 1 0 3.231420 2.103088 4.052702 15 6 0 2.877061 -0.024780 4.193853 16 6 0 1.445004 -0.044882 3.637673 17 1 0 0.893139 0.825491 4.020901 18 1 0 0.909149 -0.932674 3.993464 19 1 0 2.855356 -0.011381 5.288934 20 1 0 3.387918 -0.953268 3.904957 21 1 0 4.206235 0.360579 1.720753 22 1 0 4.185698 2.107240 1.754078 23 1 0 1.921829 -0.921268 1.737068 24 1 0 -0.553567 0.862947 1.915036 25 1 0 -0.553517 -0.894266 1.896643 26 1 0 0.417749 -0.922143 -0.383327 27 1 0 -1.046016 0.046579 -0.385540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535680 0.000000 3 C 2.547806 1.537615 0.000000 4 C 2.995051 2.550567 1.553510 0.000000 5 C 2.531747 2.939267 2.533764 1.529326 0.000000 6 C 1.541572 2.544554 2.989461 2.574339 1.523803 7 H 2.203457 3.505814 3.965211 3.490249 2.136760 8 H 2.165163 2.832129 3.414332 2.864389 2.135288 9 O 3.555108 4.117139 3.558337 2.413753 1.217881 10 H 3.328802 2.753984 2.144457 1.104798 2.117863 11 C 4.421989 3.921331 2.562493 1.534566 2.551322 12 C 5.329587 4.417163 2.987852 2.535622 3.908867 13 H 6.311274 5.458496 3.980790 3.483603 4.712438 14 H 5.605149 4.622135 3.403605 2.822357 4.227910 15 C 5.101142 3.929424 2.553411 2.965529 4.397551 16 C 3.926097 2.561795 1.538382 2.536178 3.891433 17 H 4.207381 2.779095 2.159927 2.813882 4.201241 18 H 4.211094 2.784977 2.165498 3.486760 4.690790 19 H 6.024044 4.727139 3.498866 3.958942 5.436855 20 H 5.275128 4.252196 2.834205 3.380435 4.608770 21 H 4.578847 4.239847 2.840616 2.154151 2.777075 22 H 5.018564 4.709184 3.504870 2.163659 2.767404 23 H 2.769790 2.146683 1.101783 2.151767 2.770819 24 H 2.166925 1.099391 2.163048 2.823750 3.336270 25 H 2.171099 1.095795 2.167388 3.498713 3.941783 26 H 1.097270 2.162415 2.826747 3.408796 2.836599 27 H 1.094546 2.178443 3.498811 3.986947 3.473962 6 7 8 9 10 6 C 0.000000 7 H 1.091943 0.000000 8 H 1.099883 1.768860 0.000000 9 O 2.405824 2.524845 3.016081 0.000000 10 H 2.796007 3.779835 2.640690 3.031871 0.000000 11 C 3.933134 4.685625 4.266187 2.808633 2.159802 12 C 5.109855 5.994209 5.302912 4.329450 2.784104 13 H 6.030129 6.839989 6.269465 4.912131 3.787763 14 H 5.296437 6.233996 5.260008 4.736210 2.620966 15 C 5.335105 6.287328 5.622012 5.052422 3.327276 16 C 4.426062 5.451031 4.645785 4.840618 2.761025 17 H 4.594480 5.676028 4.550011 5.220940 2.584968 18 H 5.028260 6.019344 5.309298 5.670020 3.759822 19 H 6.320107 7.307373 6.515905 6.105505 4.138903 20 H 5.598766 6.452803 6.074992 5.132243 4.015706 21 H 4.197503 4.804118 4.768371 2.784924 3.060793 22 H 4.211594 4.834255 4.422398 2.680548 2.491331 23 H 3.327812 4.114220 4.026004 3.568216 3.041261 24 H 2.830282 3.848395 2.675028 4.553902 2.573949 25 H 3.493547 4.343761 3.826082 5.072136 3.752641 26 H 2.163794 2.490599 3.064003 3.634309 4.018142 27 H 2.170632 2.560147 2.468710 4.450386 4.138162 11 12 13 14 15 11 C 0.000000 12 C 1.535654 0.000000 13 H 2.169522 1.095302 0.000000 14 H 2.163799 1.098954 1.756262 0.000000 15 C 2.541030 1.536084 2.174371 2.161785 0.000000 16 C 2.968175 2.539029 3.489446 2.824412 1.536401 17 H 3.379264 2.823285 3.822796 2.664737 2.165369 18 H 3.964183 3.491087 4.324950 3.822603 2.176489 19 H 3.491671 2.175872 2.519006 2.478038 1.095378 20 H 2.825274 2.162369 2.478433 3.063923 1.098419 21 H 1.096460 2.169400 2.484016 3.069948 2.833977 22 H 1.092917 2.181299 2.520261 2.488842 3.494358 23 H 2.787471 3.339272 4.151402 4.027892 2.784233 24 H 4.235102 4.580874 5.670866 4.520364 4.213108 25 H 4.721759 5.023682 6.026004 5.287576 4.219247 26 H 4.626308 5.596648 6.485671 6.061940 5.272955 27 H 5.462122 6.315047 7.328366 6.497975 6.030462 16 17 18 19 20 16 C 0.000000 17 H 1.099530 0.000000 18 H 1.096313 1.758451 0.000000 19 H 2.171838 2.481645 2.512915 0.000000 20 H 2.161370 3.066162 2.480434 1.756748 0.000000 21 H 3.385761 4.059979 4.208146 3.833424 2.677047 22 H 3.961182 4.197894 4.999169 4.330539 3.824845 23 H 2.146559 3.053729 2.473252 3.783533 2.617285 24 H 2.790325 2.555196 3.111857 4.875284 4.774277 25 H 2.783293 3.092385 2.556859 4.889534 4.423992 26 H 4.241848 4.762084 4.404303 6.240670 5.216536 27 H 4.732841 4.876858 4.894618 6.886489 6.250426 21 22 23 24 25 21 H 0.000000 22 H 1.747100 0.000000 23 H 2.619525 3.781171 0.000000 24 H 4.790181 4.902531 3.056580 0.000000 25 H 4.925527 5.611553 2.480631 1.757309 0.000000 26 H 4.519420 5.286123 2.599679 3.067975 2.478386 27 H 5.667558 6.016239 3.774957 2.490303 2.517163 26 27 26 H 0.000000 27 H 1.755289 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.314121 -1.239664 -0.253027 2 6 0 -0.945122 -1.827205 0.119730 3 6 0 0.210125 -0.895150 -0.281445 4 6 0 0.037656 0.515519 0.345979 5 6 0 -1.344302 1.083089 0.019032 6 6 0 -2.512507 0.163628 0.353490 7 1 0 -3.434414 0.639094 0.012376 8 1 0 -2.569156 0.074975 1.448330 9 8 0 -1.506553 2.219932 -0.386550 10 1 0 0.054726 0.372365 1.441330 11 6 0 1.177319 1.465973 -0.044789 12 6 0 2.548108 0.869762 0.306925 13 1 0 3.345324 1.544254 -0.023523 14 1 0 2.641428 0.792675 1.399192 15 6 0 2.736025 -0.522731 -0.313721 16 6 0 1.591365 -1.470713 0.075656 17 1 0 1.627197 -1.659691 1.158231 18 1 0 1.717950 -2.443866 -0.413069 19 1 0 3.698065 -0.949899 -0.010639 20 1 0 2.768885 -0.429200 -1.407658 21 1 0 1.120593 1.660844 -1.122301 22 1 0 1.033715 2.433865 0.442068 23 1 0 0.173885 -0.768483 -1.375323 24 1 0 -0.904220 -2.004459 1.203966 25 1 0 -0.812757 -2.804448 -0.358016 26 1 0 -2.394203 -1.171410 -1.345240 27 1 0 -3.121866 -1.901115 0.075702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7197569 0.9466333 0.6516437 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 652.8015343503 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.35D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556644/Gau-5640.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000120 -0.000226 0.000450 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -465.944834571 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 0.000444166 0.000200463 0.000247295 2 6 0.001244462 0.001006951 -0.000478579 3 6 0.000191642 -0.000093538 0.000386202 4 6 0.001225001 -0.003327413 -0.000511844 5 6 -0.001020844 0.012494834 0.001418355 6 6 0.000934236 -0.003992815 0.000572087 7 1 -0.000368633 -0.000451734 -0.001461767 8 1 0.000582510 0.000660540 0.000491696 9 8 -0.000385004 -0.004326836 -0.000010403 10 1 -0.000100058 0.000455267 -0.000790939 11 6 -0.001620221 -0.000736012 0.001161982 12 6 -0.000683750 -0.000252959 -0.000887640 13 1 0.001172091 -0.000237134 0.000471044 14 1 -0.000436204 0.000815025 0.000343857 15 6 -0.000379975 0.000316766 -0.001357717 16 6 0.000415076 0.000235497 -0.000786642 17 1 -0.000456289 0.000810807 0.000338393 18 1 -0.000440563 -0.001083660 0.000705617 19 1 -0.000160357 0.000204222 0.001254443 20 1 0.000497770 -0.000811683 -0.000323067 21 1 0.000615572 -0.001067727 -0.000353461 22 1 0.000555585 0.001303586 -0.000380244 23 1 0.000293705 -0.000826320 -0.000161133 24 1 -0.000473333 0.000816457 0.000265868 25 1 -0.000604675 -0.001151472 0.000244947 26 1 0.000408605 -0.000911757 -0.000296109 27 1 -0.001450515 -0.000049353 -0.000102240 ------------------------------------------------------------------- Cartesian Forces: Max 0.012494834 RMS 0.001732211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522086 RMS 0.000551599 Search for a local minimum. Step number 3 out of a maximum of 162 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 1 2 3 DE= 2.80D-04 DEPred=-3.21D-04 R=-8.71D-01 Trust test=-8.71D-01 RLast= 2.37D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00462 0.00493 0.00511 0.00541 0.00674 Eigenvalues --- 0.01271 0.01613 0.02068 0.02553 0.03372 Eigenvalues --- 0.03550 0.03596 0.03696 0.04074 0.04313 Eigenvalues --- 0.04431 0.04729 0.04770 0.04803 0.04873 Eigenvalues --- 0.05105 0.05370 0.05482 0.05650 0.05727 Eigenvalues --- 0.05992 0.07013 0.07516 0.07936 0.08123 Eigenvalues --- 0.08152 0.08163 0.08194 0.08228 0.08417 Eigenvalues --- 0.09262 0.09959 0.11029 0.11887 0.12087 Eigenvalues --- 0.13926 0.14759 0.15858 0.17627 0.20135 Eigenvalues --- 0.20836 0.22017 0.24895 0.26330 0.27038 Eigenvalues --- 0.27470 0.27845 0.28189 0.28428 0.28821 Eigenvalues --- 0.28931 0.29680 0.29949 0.30597 0.31835 Eigenvalues --- 0.31901 0.31905 0.31918 0.31934 0.31941 Eigenvalues --- 0.31944 0.31958 0.31965 0.31979 0.31990 Eigenvalues --- 0.31997 0.32014 0.32094 0.32355 0.99342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.42080805D-04. DidBck=T Rises=T En-DIIS coefs: 0.42059 0.57941 Iteration 1 RMS(Cart)= 0.00909370 RMS(Int)= 0.00024025 Iteration 2 RMS(Cart)= 0.00024212 RMS(Int)= 0.00002802 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90201 -0.00023 -0.00037 -0.00142 -0.00182 2.90019 R2 2.91315 0.00036 -0.00032 0.00022 -0.00012 2.91303 R3 2.07354 0.00104 0.00188 0.00035 0.00223 2.07577 R4 2.06839 0.00139 0.00327 -0.00085 0.00242 2.07082 R5 2.90567 -0.00014 0.00045 -0.00246 -0.00204 2.90363 R6 2.07755 0.00098 0.00123 0.00088 0.00211 2.07966 R7 2.07075 0.00131 0.00269 -0.00033 0.00237 2.07312 R8 2.93571 0.00091 -0.00218 0.00230 0.00015 2.93586 R9 2.90712 -0.00004 0.00088 -0.00137 -0.00050 2.90662 R10 2.08207 0.00087 0.00105 0.00097 0.00202 2.08409 R11 2.89001 -0.00046 0.00145 -0.00144 0.00005 2.89006 R12 2.08777 0.00017 0.00067 0.00037 0.00104 2.08881 R13 2.89991 -0.00019 0.00090 -0.00115 -0.00025 2.89966 R14 2.87957 -0.00016 0.00159 -0.00103 0.00059 2.88016 R15 2.30146 -0.00092 -0.00092 0.00017 -0.00075 2.30072 R16 2.06347 0.00144 0.00270 0.00011 0.00281 2.06628 R17 2.07848 0.00041 0.00147 -0.00011 0.00136 2.07984 R18 2.90196 -0.00022 0.00154 -0.00213 -0.00058 2.90139 R19 2.07201 0.00127 0.00162 0.00096 0.00258 2.07459 R20 2.06531 0.00145 0.00306 -0.00037 0.00269 2.06800 R21 2.06982 0.00127 0.00265 -0.00022 0.00243 2.07225 R22 2.07672 0.00099 0.00161 0.00048 0.00209 2.07881 R23 2.90278 -0.00001 0.00018 -0.00030 -0.00013 2.90264 R24 2.90338 -0.00026 0.00076 -0.00135 -0.00059 2.90279 R25 2.06996 0.00126 0.00324 -0.00103 0.00221 2.07218 R26 2.07571 0.00100 0.00147 0.00072 0.00219 2.07791 R27 2.07781 0.00099 0.00096 0.00123 0.00219 2.08000 R28 2.07173 0.00132 0.00261 -0.00026 0.00236 2.07409 A1 1.94711 -0.00018 0.00081 -0.00103 -0.00024 1.94688 A2 1.90760 -0.00005 -0.00277 0.00296 0.00022 1.90782 A3 1.93239 -0.00013 -0.00007 -0.00109 -0.00117 1.93122 A4 1.90245 0.00010 -0.00166 0.00283 0.00117 1.90362 A5 1.91450 0.00027 0.00408 -0.00487 -0.00077 1.91373 A6 1.85738 0.00001 -0.00055 0.00143 0.00088 1.85826 A7 1.95469 -0.00001 -0.00408 0.00090 -0.00312 1.95157 A8 1.91159 0.00013 -0.00011 0.00200 0.00187 1.91346 A9 1.92097 -0.00027 0.00035 -0.00191 -0.00159 1.91938 A10 1.90402 0.00007 0.00062 0.00185 0.00245 1.90647 A11 1.91355 0.00002 0.00172 -0.00228 -0.00057 1.91298 A12 1.85635 0.00006 0.00179 -0.00059 0.00122 1.85757 A13 1.94083 -0.00005 0.00235 -0.00331 -0.00093 1.93991 A14 1.96842 -0.00030 -0.00042 -0.00092 -0.00136 1.96706 A15 1.87970 0.00004 -0.00290 0.00363 0.00075 1.88044 A16 1.92374 0.00025 0.00317 -0.00407 -0.00089 1.92285 A17 1.86809 0.00010 0.00004 0.00191 0.00194 1.87002 A18 1.87864 -0.00003 -0.00261 0.00339 0.00078 1.87942 A19 1.92941 0.00035 0.00846 -0.00501 0.00352 1.93293 A20 1.85568 0.00028 0.00544 -0.00390 0.00155 1.85723 A21 1.95748 -0.00057 -0.00341 0.00058 -0.00285 1.95464 A22 1.84835 -0.00074 -0.00508 0.00209 -0.00293 1.84542 A23 1.96795 0.00045 -0.00002 0.00067 0.00062 1.96857 A24 1.89784 0.00021 -0.00557 0.00565 0.00008 1.89792 A25 2.00634 0.00007 0.00358 0.00310 0.00685 2.01319 A26 2.13887 0.00034 -0.00114 0.00048 -0.00077 2.13810 A27 2.13437 -0.00018 -0.00060 -0.00178 -0.00248 2.13188 A28 1.94363 0.00077 0.00737 -0.00238 0.00507 1.94870 A29 1.96288 -0.00081 -0.00532 0.00104 -0.00427 1.95861 A30 1.90170 0.00043 0.00191 -0.00063 0.00126 1.90296 A31 1.89226 0.00049 0.00139 -0.00031 0.00101 1.89327 A32 1.88242 -0.00116 -0.00293 -0.00057 -0.00347 1.87894 A33 1.87819 0.00024 -0.00275 0.00297 0.00023 1.87841 A34 1.94351 0.00027 -0.00114 0.00117 0.00003 1.94354 A35 1.89853 0.00001 0.00097 -0.00010 0.00087 1.89940 A36 1.91505 -0.00016 0.00189 -0.00255 -0.00065 1.91440 A37 1.91799 -0.00011 -0.00142 0.00169 0.00028 1.91826 A38 1.93809 -0.00015 -0.00294 0.00161 -0.00134 1.93675 A39 1.84790 0.00013 0.00288 -0.00200 0.00089 1.84879 A40 1.91934 0.00010 -0.00032 0.00060 0.00027 1.91961 A41 1.90781 -0.00001 -0.00047 0.00083 0.00035 1.90816 A42 1.94832 -0.00003 0.00069 -0.00154 -0.00083 1.94748 A43 1.85589 0.00005 0.00066 0.00006 0.00073 1.85662 A44 1.92549 -0.00016 0.00078 -0.00192 -0.00114 1.92434 A45 1.90457 0.00006 -0.00137 0.00210 0.00073 1.90529 A46 1.94528 0.00018 -0.00153 0.00155 0.00002 1.94530 A47 1.92748 -0.00011 0.00101 -0.00208 -0.00108 1.92640 A48 1.90590 -0.00004 -0.00140 0.00212 0.00072 1.90662 A49 1.92154 -0.00012 0.00221 -0.00344 -0.00122 1.92031 A50 1.90416 -0.00002 -0.00052 0.00123 0.00072 1.90488 A51 1.85719 0.00011 0.00026 0.00067 0.00092 1.85811 A52 1.95978 -0.00030 -0.00200 0.00036 -0.00165 1.95813 A53 1.89875 0.00007 -0.00050 0.00169 0.00120 1.89995 A54 1.90953 0.00032 0.00272 -0.00207 0.00066 1.91019 A55 1.90847 0.00013 -0.00109 0.00184 0.00077 1.90924 A56 1.92698 -0.00018 -0.00026 -0.00109 -0.00136 1.92562 A57 1.85729 -0.00003 0.00128 -0.00074 0.00054 1.85783 D1 -0.96632 -0.00009 -0.00657 -0.00319 -0.00975 -0.97607 D2 1.14845 0.00008 -0.00854 0.00110 -0.00743 1.14102 D3 -3.09974 0.00008 -0.00622 0.00045 -0.00578 -3.10551 D4 1.13886 -0.00012 -0.00997 0.00166 -0.00829 1.13057 D5 -3.02955 0.00005 -0.01193 0.00596 -0.00597 -3.03552 D6 -0.99456 0.00005 -0.00962 0.00531 -0.00432 -0.99887 D7 -3.10379 -0.00022 -0.01234 0.00455 -0.00777 -3.11156 D8 -0.98902 -0.00005 -0.01430 0.00885 -0.00545 -0.99447 D9 1.04597 -0.00005 -0.01199 0.00820 -0.00380 1.04218 D10 0.90769 -0.00054 -0.00621 -0.00283 -0.00898 0.89871 D11 3.03574 0.00007 -0.00287 -0.00422 -0.00705 3.02869 D12 -1.16657 0.00015 -0.00834 -0.00028 -0.00859 -1.17516 D13 -1.20049 -0.00043 -0.00216 -0.00775 -0.00989 -1.21039 D14 0.92755 0.00019 0.00118 -0.00915 -0.00796 0.91959 D15 3.00842 0.00027 -0.00430 -0.00520 -0.00950 2.99892 D16 3.05540 -0.00065 -0.00284 -0.00835 -0.01118 3.04423 D17 -1.09974 -0.00003 0.00050 -0.00975 -0.00924 -1.10898 D18 0.98113 0.00005 -0.00497 -0.00580 -0.01078 0.97035 D19 0.97682 0.00031 0.00464 0.00787 0.01250 0.98932 D20 -3.13508 0.00037 0.01036 -0.00077 0.00958 -3.12550 D21 -1.06477 0.00019 0.00502 0.00523 0.01023 -1.05454 D22 -1.14231 0.00010 0.00700 0.00350 0.01050 -1.13181 D23 1.02898 0.00017 0.01272 -0.00514 0.00758 1.03656 D24 3.09929 -0.00002 0.00738 0.00087 0.00823 3.10752 D25 3.11447 -0.00002 0.00352 0.00444 0.00797 3.12244 D26 -0.99743 0.00004 0.00924 -0.00421 0.00505 -0.99238 D27 1.07288 -0.00015 0.00390 0.00180 0.00570 1.07858 D28 -0.92542 0.00031 0.01049 -0.00657 0.00386 -0.92156 D29 1.07297 -0.00023 0.01176 -0.00872 0.00299 1.07596 D30 -3.13800 -0.00012 0.00647 -0.00397 0.00247 -3.13553 D31 -3.12173 0.00055 0.00691 0.00008 0.00696 -3.11476 D32 -1.12334 0.00001 0.00818 -0.00206 0.00610 -1.11724 D33 0.94887 0.00011 0.00289 0.00269 0.00557 0.95445 D34 1.12325 0.00039 0.00831 -0.00288 0.00541 1.12865 D35 3.12163 -0.00015 0.00958 -0.00502 0.00454 3.12617 D36 -1.08934 -0.00004 0.00429 -0.00027 0.00402 -1.08532 D37 -3.12885 -0.00011 -0.00730 0.00536 -0.00196 -3.13081 D38 -1.01394 -0.00009 -0.01030 0.00907 -0.00124 -1.01519 D39 1.00840 0.00010 -0.00754 0.00799 0.00043 1.00883 D40 -0.94822 -0.00020 -0.00206 -0.00281 -0.00487 -0.95309 D41 1.16668 -0.00018 -0.00506 0.00091 -0.00415 1.16253 D42 -3.09416 0.00000 -0.00230 -0.00017 -0.00247 -3.09664 D43 1.08341 0.00004 -0.00180 -0.00079 -0.00259 1.08082 D44 -3.08487 0.00006 -0.00479 0.00292 -0.00187 -3.08674 D45 -1.06253 0.00024 -0.00204 0.00184 -0.00020 -1.06273 D46 0.90822 -0.00133 -0.02947 0.00604 -0.02342 0.88480 D47 -2.32264 0.00144 0.04014 0.02818 0.06841 -2.25423 D48 -1.09478 -0.00143 -0.03720 0.01192 -0.02534 -1.12013 D49 1.95754 0.00134 0.03242 0.03407 0.06649 2.02403 D50 3.11498 -0.00147 -0.02724 0.00334 -0.02392 3.09106 D51 -0.11588 0.00130 0.04238 0.02548 0.06791 -0.04797 D52 -0.95749 0.00001 -0.00197 -0.00192 -0.00389 -0.96139 D53 1.15876 0.00005 -0.00382 0.00085 -0.00295 1.15582 D54 -3.11039 0.00012 0.00122 -0.00298 -0.00175 -3.11214 D55 3.13403 -0.00036 -0.01061 0.00382 -0.00683 3.12720 D56 -1.03289 -0.00032 -0.01246 0.00660 -0.00588 -1.03878 D57 0.98113 -0.00025 -0.00742 0.00276 -0.00468 0.97645 D58 1.08968 0.00015 -0.00079 -0.00281 -0.00362 1.08606 D59 -3.07725 0.00019 -0.00264 -0.00003 -0.00267 -3.07992 D60 -1.06322 0.00026 0.00241 -0.00387 -0.00147 -1.06469 D61 -0.90176 0.00127 0.02744 -0.00163 0.02578 -0.87598 D62 -3.07021 0.00143 0.02824 -0.00114 0.02708 -3.04313 D63 1.18400 0.00151 0.03230 -0.00417 0.02813 1.21213 D64 2.32885 -0.00152 -0.04198 -0.02383 -0.06578 2.26306 D65 0.16039 -0.00136 -0.04119 -0.02334 -0.06448 0.09591 D66 -1.86858 -0.00128 -0.03712 -0.02637 -0.06344 -1.93202 D67 3.09547 0.00001 0.00508 -0.00558 -0.00050 3.09497 D68 -1.15641 0.00012 0.00541 -0.00468 0.00074 -1.15567 D69 0.95233 0.00017 0.00383 -0.00248 0.00134 0.95367 D70 0.99061 -0.00010 0.00554 -0.00734 -0.00180 0.98881 D71 3.02191 0.00000 0.00588 -0.00644 -0.00056 3.02134 D72 -1.15253 0.00005 0.00429 -0.00424 0.00004 -1.15249 D73 -1.04802 -0.00011 0.00462 -0.00688 -0.00226 -1.05028 D74 0.98329 0.00000 0.00496 -0.00598 -0.00103 0.98226 D75 3.09203 0.00005 0.00338 -0.00379 -0.00042 3.09161 D76 -0.95137 -0.00004 -0.00201 0.00204 0.00004 -0.95133 D77 -3.09311 0.00006 -0.00449 0.00683 0.00235 -3.09076 D78 1.15365 0.00002 -0.00455 0.00597 0.00143 1.15507 D79 -3.09100 -0.00004 -0.00263 0.00370 0.00107 -3.08992 D80 1.05044 0.00007 -0.00511 0.00849 0.00338 1.05383 D81 -0.98598 0.00003 -0.00517 0.00763 0.00246 -0.98352 D82 1.15926 -0.00004 -0.00307 0.00349 0.00042 1.15969 D83 -0.98248 0.00007 -0.00555 0.00828 0.00273 -0.97974 D84 -3.01890 0.00003 -0.00561 0.00742 0.00181 -3.01709 D85 0.95994 0.00004 -0.00091 0.00272 0.00181 0.96175 D86 -1.14938 0.00006 0.00177 -0.00092 0.00085 -1.14852 D87 3.09603 0.00012 0.00101 -0.00048 0.00053 3.09656 D88 3.10509 -0.00006 0.00088 -0.00129 -0.00041 3.10468 D89 0.99577 -0.00004 0.00356 -0.00493 -0.00137 0.99440 D90 -1.04201 0.00002 0.00280 -0.00449 -0.00169 -1.04370 D91 -1.14609 -0.00001 0.00215 -0.00173 0.00042 -1.14567 D92 3.02778 0.00001 0.00482 -0.00536 -0.00054 3.02724 D93 0.99000 0.00007 0.00407 -0.00493 -0.00086 0.98913 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.066888 0.001800 NO RMS Displacement 0.009063 0.001200 NO Predicted change in Energy=-4.351985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016694 0.007531 -0.002497 2 6 0 -0.011875 -0.007548 1.532135 3 6 0 1.416383 -0.007249 2.098718 4 6 0 2.225861 1.212103 1.577593 5 6 0 2.174260 1.284166 0.050812 6 6 0 0.779955 1.203949 -0.559434 7 1 0 0.879724 1.163752 -1.647559 8 1 0 0.251183 2.135743 -0.307463 9 8 0 3.175361 1.395093 -0.633122 10 1 0 1.698599 2.114167 1.938247 11 6 0 3.659166 1.226768 2.125230 12 6 0 3.672030 1.173838 3.659613 13 1 0 4.705407 1.137376 4.024723 14 1 0 3.234273 2.100398 4.059593 15 6 0 2.877801 -0.029106 4.190142 16 6 0 1.445196 -0.045095 3.636102 17 1 0 0.893694 0.824986 4.023818 18 1 0 0.909487 -0.935350 3.989794 19 1 0 2.856344 -0.018926 5.286433 20 1 0 3.388106 -0.957968 3.897085 21 1 0 4.203300 0.365148 1.716880 22 1 0 4.184458 2.114438 1.759599 23 1 0 1.923706 -0.915110 1.731708 24 1 0 -0.552850 0.872202 1.912266 25 1 0 -0.553605 -0.887761 1.899924 26 1 0 0.427775 -0.924832 -0.376313 27 1 0 -1.042976 0.037870 -0.385465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534714 0.000000 3 C 2.543429 1.536534 0.000000 4 C 2.996119 2.548936 1.553592 0.000000 5 C 2.536320 2.939733 2.536938 1.529352 0.000000 6 C 1.541507 2.543497 2.989618 2.580232 1.524113 7 H 2.201509 3.503904 3.961545 3.495143 2.138875 8 H 2.166576 2.836727 3.426342 2.881996 2.133488 9 O 3.537263 4.100513 3.538858 2.412943 1.217486 10 H 3.338658 2.755417 2.146113 1.105349 2.116026 11 C 4.418791 3.918142 2.559996 1.534433 2.551755 12 C 5.327101 4.415086 2.986520 2.535286 3.908828 13 H 6.308192 5.456793 3.979616 3.484563 4.713833 14 H 5.607982 4.622657 3.404693 2.822462 4.226132 15 C 5.094867 3.926282 2.551524 2.964969 4.399285 16 C 3.921645 2.559520 1.538120 2.535241 3.892657 17 H 4.208117 2.778786 2.161441 2.812214 4.199461 18 H 4.205381 2.783849 2.166676 3.487565 4.694836 19 H 6.018957 4.724571 3.497879 3.958338 5.438292 20 H 5.266080 4.249254 2.832964 3.382317 4.614587 21 H 4.570831 4.235650 2.837496 2.155689 2.781615 22 H 5.019335 4.707842 3.504112 2.164125 2.765900 23 H 2.761139 2.147084 1.102853 2.154085 2.779389 24 H 2.168280 1.100506 2.164734 2.819357 3.327439 25 H 2.170030 1.097048 2.166950 3.498393 3.946864 26 H 1.098450 2.162609 2.818703 3.408424 2.848214 27 H 1.095828 2.177711 3.495947 3.989701 3.477671 6 7 8 9 10 6 C 0.000000 7 H 1.093429 0.000000 8 H 1.100604 1.770788 0.000000 9 O 2.404150 2.520426 3.034046 0.000000 10 H 2.812617 3.798928 2.671834 3.051201 0.000000 11 C 3.936725 4.686492 4.284692 2.805514 2.160153 12 C 5.115209 5.996928 5.325894 4.327032 2.782399 13 H 6.035570 6.841881 6.293226 4.909479 3.787927 14 H 5.306855 6.244421 5.288786 4.745788 2.618892 15 C 5.336652 6.284423 5.640403 5.037932 3.324931 16 C 4.427774 5.449600 4.661913 4.826374 2.758502 17 H 4.600298 5.681503 4.570656 5.217098 2.580594 18 H 5.028803 6.015552 5.322725 5.651239 3.759135 19 H 6.323052 7.306573 6.536142 6.094453 4.135313 20 H 5.597937 6.444902 6.090120 5.109299 4.016154 21 H 4.195770 4.796183 4.780398 2.764047 3.062939 22 H 4.218714 4.840847 4.443406 2.694596 2.492270 23 H 3.323839 4.102561 4.032773 3.534982 3.044642 24 H 2.827671 3.848328 2.677724 4.544444 2.571415 25 H 3.493147 4.341403 3.829076 5.053012 3.753060 26 H 2.165473 2.486465 3.066439 3.605168 4.025879 27 H 2.170963 2.560716 2.466172 4.438215 4.150528 11 12 13 14 15 11 C 0.000000 12 C 1.535349 0.000000 13 H 2.170411 1.096587 0.000000 14 H 2.164607 1.100059 1.758653 0.000000 15 C 2.540002 1.536013 2.174439 2.163078 0.000000 16 C 2.966822 2.538728 3.489733 2.825470 1.536090 17 H 3.378446 2.823738 3.824493 2.665759 2.166523 18 H 3.963848 3.491323 4.325092 3.824300 2.176161 19 H 3.491344 2.175908 2.519519 2.477802 1.096549 20 H 2.825954 2.163701 2.478314 3.066541 1.099580 21 H 1.097826 2.170354 2.484872 3.072199 2.833620 22 H 1.094338 2.181138 2.521275 2.488578 3.494234 23 H 2.784658 3.337238 4.148310 4.028638 2.781941 24 H 4.232274 4.581900 5.672923 4.523470 4.215500 25 H 4.719050 5.020227 6.022720 5.285952 4.213897 26 H 4.618333 5.587335 6.474563 6.058525 5.259037 27 H 5.461429 6.315407 7.328204 6.504416 6.026040 16 17 18 19 20 16 C 0.000000 17 H 1.100690 0.000000 18 H 1.097560 1.760736 0.000000 19 H 2.171547 2.481609 2.512242 0.000000 20 H 2.162486 3.068726 2.480455 1.759221 0.000000 21 H 3.385092 4.060407 4.207925 3.834516 2.677400 22 H 3.960859 4.197440 5.000042 4.330553 3.826579 23 H 2.147700 3.056571 2.475480 3.782728 2.614414 24 H 2.793784 2.559954 3.117980 4.878701 4.777045 25 H 2.778418 3.088543 2.551560 4.883756 4.419351 26 H 4.231851 4.758161 4.392613 6.227786 5.198711 27 H 4.729787 4.879756 4.888984 6.883194 6.242309 21 22 23 24 25 21 H 0.000000 22 H 1.749913 0.000000 23 H 2.614541 3.780203 0.000000 24 H 4.787091 4.899851 3.059479 0.000000 25 H 4.922543 5.610894 2.483166 1.760007 0.000000 26 H 4.505563 5.283177 2.584891 3.070595 2.479060 27 H 5.661305 6.019926 3.767200 2.493172 2.513818 26 27 26 H 0.000000 27 H 1.757835 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.312907 -1.233080 -0.258089 2 6 0 -0.947408 -1.821886 0.121473 3 6 0 0.207306 -0.890876 -0.279518 4 6 0 0.040368 0.515918 0.358218 5 6 0 -1.342952 1.090217 0.049150 6 6 0 -2.516105 0.166590 0.355001 7 1 0 -3.434146 0.643681 0.001205 8 1 0 -2.590009 0.071912 1.449032 9 8 0 -1.500004 2.206076 -0.411792 10 1 0 0.065434 0.367370 1.453252 11 6 0 1.179698 1.464785 -0.036834 12 6 0 2.550933 0.865222 0.306001 13 1 0 3.348817 1.539163 -0.028198 14 1 0 2.650274 0.784755 1.398605 15 6 0 2.732186 -0.525409 -0.320600 16 6 0 1.587572 -1.471874 0.071364 17 1 0 1.627534 -1.664851 1.154268 18 1 0 1.710908 -2.444347 -0.422319 19 1 0 3.695026 -0.956448 -0.021327 20 1 0 2.761012 -0.428539 -1.415525 21 1 0 1.117544 1.663589 -1.114719 22 1 0 1.041165 2.432265 0.455472 23 1 0 0.167849 -0.758567 -1.373694 24 1 0 -0.909960 -1.999089 1.206974 25 1 0 -0.814911 -2.799982 -0.357366 26 1 0 -2.385607 -1.159863 -1.351682 27 1 0 -3.123036 -1.897306 0.063367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7248228 0.9460470 0.6530789 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 652.9486439720 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.36D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556644/Gau-5640.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000121 0.000006 0.000685 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -465.945272202 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.000151209 -0.000023115 0.000196479 2 6 0.000455830 0.000078309 -0.000221358 3 6 -0.000315097 -0.000111536 -0.000006430 4 6 0.000605017 0.000918725 -0.000518071 5 6 -0.000021729 -0.000466054 0.000311452 6 6 0.000448077 0.000529582 0.000269181 7 1 -0.000003635 -0.000133642 -0.000360331 8 1 -0.000257052 0.000083604 0.000116071 9 8 -0.000020595 -0.000169225 -0.000019437 10 1 -0.000088958 -0.000051658 0.000136353 11 6 -0.000632812 -0.000272737 0.000316492 12 6 -0.000182479 -0.000028139 -0.000405195 13 1 0.000411476 -0.000083378 0.000164163 14 1 -0.000136089 0.000173356 0.000126169 15 6 -0.000193412 0.000140627 -0.000309923 16 6 0.000281551 0.000011034 -0.000274469 17 1 -0.000068707 0.000182027 0.000016944 18 1 -0.000180292 -0.000410643 0.000305642 19 1 -0.000014031 0.000028610 0.000543378 20 1 0.000125588 -0.000149153 -0.000114188 21 1 0.000100793 -0.000238496 -0.000128779 22 1 0.000317001 0.000510339 -0.000150602 23 1 0.000010098 -0.000104491 -0.000001647 24 1 -0.000059815 0.000181437 0.000026459 25 1 -0.000336922 -0.000429819 0.000132109 26 1 0.000149490 -0.000159760 -0.000031427 27 1 -0.000544504 -0.000005806 -0.000119035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918725 RMS 0.000278800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616444 RMS 0.000133341 Search for a local minimum. Step number 4 out of a maximum of 162 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 1 2 3 4 DE= -4.38D-04 DEPred=-4.35D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 4.2426D-01 5.4377D-01 Trust test= 1.01D+00 RLast= 1.81D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00462 0.00489 0.00502 0.00545 0.00620 Eigenvalues --- 0.01269 0.01622 0.02087 0.02559 0.03390 Eigenvalues --- 0.03556 0.03693 0.03870 0.04117 0.04350 Eigenvalues --- 0.04392 0.04724 0.04774 0.04810 0.04879 Eigenvalues --- 0.05101 0.05403 0.05489 0.05694 0.05833 Eigenvalues --- 0.06078 0.07008 0.07532 0.08038 0.08122 Eigenvalues --- 0.08143 0.08159 0.08168 0.08226 0.08414 Eigenvalues --- 0.09340 0.09976 0.10988 0.11931 0.12084 Eigenvalues --- 0.13955 0.14866 0.15847 0.17600 0.20229 Eigenvalues --- 0.20741 0.22183 0.25020 0.27017 0.27431 Eigenvalues --- 0.27538 0.27966 0.28326 0.28445 0.28823 Eigenvalues --- 0.29025 0.29705 0.30072 0.31837 0.31862 Eigenvalues --- 0.31901 0.31905 0.31924 0.31938 0.31944 Eigenvalues --- 0.31947 0.31959 0.31971 0.31988 0.31999 Eigenvalues --- 0.32014 0.32059 0.32213 0.32528 0.99714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.57303697D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42375 -0.16855 -0.25520 Iteration 1 RMS(Cart)= 0.00501785 RMS(Int)= 0.00004044 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00003350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90019 -0.00010 -0.00061 0.00066 0.00003 2.90022 R2 2.91303 0.00029 0.00009 0.00122 0.00132 2.91434 R3 2.07577 0.00021 0.00012 0.00051 0.00063 2.07640 R4 2.07082 0.00055 -0.00041 0.00222 0.00181 2.07262 R5 2.90363 -0.00001 -0.00106 0.00122 0.00014 2.90377 R6 2.07966 0.00018 0.00035 0.00027 0.00062 2.08028 R7 2.07312 0.00056 -0.00018 0.00208 0.00190 2.07502 R8 2.93586 0.00051 0.00103 0.00195 0.00296 2.93882 R9 2.90662 0.00009 -0.00060 0.00093 0.00033 2.90696 R10 2.08409 0.00009 0.00039 -0.00011 0.00029 2.08438 R11 2.89006 -0.00028 -0.00062 -0.00123 -0.00183 2.88822 R12 2.08881 0.00005 0.00015 -0.00005 0.00010 2.08890 R13 2.89966 -0.00016 -0.00050 -0.00044 -0.00094 2.89872 R14 2.88016 -0.00000 -0.00045 -0.00012 -0.00054 2.87961 R15 2.30072 -0.00002 0.00009 -0.00001 0.00007 2.30079 R16 2.06628 0.00036 0.00000 0.00115 0.00115 2.06743 R17 2.07984 0.00022 -0.00007 0.00076 0.00069 2.08053 R18 2.90139 -0.00004 -0.00092 0.00046 -0.00047 2.90092 R19 2.07459 0.00028 0.00038 0.00061 0.00099 2.07558 R20 2.06800 0.00062 -0.00021 0.00231 0.00210 2.07010 R21 2.07225 0.00044 -0.00014 0.00161 0.00147 2.07372 R22 2.07881 0.00025 0.00018 0.00064 0.00082 2.07963 R23 2.90264 0.00013 -0.00014 0.00040 0.00027 2.90291 R24 2.90279 -0.00001 -0.00058 0.00046 -0.00012 2.90267 R25 2.07218 0.00054 -0.00049 0.00226 0.00177 2.07395 R26 2.07791 0.00022 0.00028 0.00044 0.00072 2.07863 R27 2.08000 0.00018 0.00051 0.00016 0.00066 2.08066 R28 2.07409 0.00052 -0.00015 0.00193 0.00178 2.07587 A1 1.94688 -0.00001 -0.00046 0.00038 -0.00010 1.94678 A2 1.90782 -0.00003 0.00132 -0.00166 -0.00033 1.90749 A3 1.93122 -0.00003 -0.00046 0.00014 -0.00034 1.93089 A4 1.90362 -0.00002 0.00123 -0.00174 -0.00051 1.90311 A5 1.91373 0.00006 -0.00213 0.00278 0.00066 1.91439 A6 1.85826 0.00003 0.00061 0.00003 0.00064 1.85890 A7 1.95157 -0.00001 0.00048 0.00107 0.00151 1.95308 A8 1.91346 -0.00003 0.00084 -0.00189 -0.00105 1.91241 A9 1.91938 -0.00002 -0.00083 0.00043 -0.00038 1.91900 A10 1.90647 -0.00001 0.00076 -0.00171 -0.00095 1.90552 A11 1.91298 0.00007 -0.00100 0.00198 0.00099 1.91397 A12 1.85757 0.00001 -0.00027 0.00005 -0.00022 1.85735 A13 1.93991 0.00006 -0.00143 0.00133 -0.00012 1.93978 A14 1.96706 0.00000 -0.00039 0.00048 0.00009 1.96715 A15 1.88044 -0.00001 0.00159 -0.00168 -0.00008 1.88036 A16 1.92285 -0.00003 -0.00178 0.00224 0.00047 1.92331 A17 1.87002 -0.00002 0.00080 -0.00073 0.00008 1.87010 A18 1.87942 0.00000 0.00148 -0.00193 -0.00046 1.87897 A19 1.93293 -0.00015 -0.00224 -0.00227 -0.00450 1.92843 A20 1.85723 -0.00000 -0.00174 0.00081 -0.00093 1.85629 A21 1.95464 -0.00002 0.00030 0.00022 0.00050 1.95514 A22 1.84542 0.00010 0.00100 0.00207 0.00304 1.84846 A23 1.96857 0.00009 0.00027 0.00036 0.00061 1.96918 A24 1.89792 -0.00002 0.00249 -0.00102 0.00147 1.89939 A25 2.01319 0.00008 0.00133 -0.00210 -0.00097 2.01222 A26 2.13810 -0.00001 0.00018 0.00080 0.00070 2.13881 A27 2.13188 -0.00007 -0.00079 0.00131 0.00025 2.13213 A28 1.94870 -0.00003 -0.00110 -0.00112 -0.00220 1.94650 A29 1.95861 -0.00015 0.00053 -0.00163 -0.00111 1.95750 A30 1.90296 -0.00004 -0.00031 -0.00036 -0.00067 1.90229 A31 1.89327 0.00007 -0.00018 0.00037 0.00017 1.89344 A32 1.87894 0.00010 -0.00018 0.00260 0.00242 1.88136 A33 1.87841 0.00006 0.00131 0.00037 0.00168 1.88009 A34 1.94354 0.00004 0.00051 0.00015 0.00067 1.94421 A35 1.89940 -0.00003 -0.00006 -0.00070 -0.00076 1.89864 A36 1.91440 0.00001 -0.00111 0.00126 0.00015 1.91455 A37 1.91826 -0.00002 0.00074 -0.00050 0.00024 1.91850 A38 1.93675 -0.00002 0.00073 -0.00084 -0.00011 1.93665 A39 1.84879 0.00002 -0.00089 0.00065 -0.00024 1.84855 A40 1.91961 0.00003 0.00026 -0.00010 0.00016 1.91977 A41 1.90816 0.00000 0.00036 0.00037 0.00072 1.90888 A42 1.94748 0.00004 -0.00066 0.00073 0.00006 1.94755 A43 1.85662 0.00003 0.00002 0.00031 0.00033 1.85694 A44 1.92434 -0.00007 -0.00083 -0.00017 -0.00100 1.92334 A45 1.90529 -0.00003 0.00091 -0.00117 -0.00025 1.90504 A46 1.94530 0.00006 0.00068 0.00008 0.00076 1.94606 A47 1.92640 -0.00003 -0.00090 0.00078 -0.00012 1.92629 A48 1.90662 -0.00004 0.00092 -0.00162 -0.00070 1.90592 A49 1.92031 0.00001 -0.00149 0.00130 -0.00019 1.92012 A50 1.90488 -0.00003 0.00053 -0.00067 -0.00014 1.90474 A51 1.85811 0.00003 0.00028 0.00008 0.00036 1.85847 A52 1.95813 -0.00002 0.00018 0.00059 0.00077 1.95891 A53 1.89995 -0.00004 0.00073 -0.00175 -0.00102 1.89893 A54 1.91019 0.00012 -0.00092 0.00252 0.00159 1.91178 A55 1.90924 -0.00001 0.00081 -0.00129 -0.00049 1.90875 A56 1.92562 -0.00006 -0.00046 -0.00037 -0.00083 1.92479 A57 1.85783 0.00001 -0.00034 0.00025 -0.00009 1.85775 D1 -0.97607 0.00006 -0.00124 0.00583 0.00460 -0.97147 D2 1.14102 0.00002 0.00061 0.00307 0.00368 1.14471 D3 -3.10551 -0.00000 0.00029 0.00228 0.00258 -3.10294 D4 1.13057 0.00001 0.00088 0.00279 0.00367 1.13425 D5 -3.03552 -0.00003 0.00273 0.00003 0.00275 -3.03276 D6 -0.99887 -0.00005 0.00241 -0.00076 0.00165 -0.99722 D7 -3.11156 0.00001 0.00214 0.00191 0.00406 -3.10750 D8 -0.99447 -0.00003 0.00399 -0.00085 0.00314 -0.99133 D9 1.04218 -0.00005 0.00367 -0.00164 0.00204 1.04421 D10 0.89871 0.00000 -0.00107 0.00185 0.00079 0.89950 D11 3.02869 -0.00003 -0.00172 0.00034 -0.00138 3.02731 D12 -1.17516 -0.00008 0.00004 -0.00046 -0.00042 -1.17558 D13 -1.21039 0.00006 -0.00324 0.00484 0.00161 -1.20877 D14 0.91959 0.00002 -0.00389 0.00332 -0.00056 0.91903 D15 2.99892 -0.00002 -0.00213 0.00253 0.00040 2.99932 D16 3.04423 0.00001 -0.00349 0.00423 0.00076 3.04499 D17 -1.10898 -0.00003 -0.00414 0.00272 -0.00141 -1.11039 D18 0.97035 -0.00008 -0.00238 0.00193 -0.00045 0.96990 D19 0.98932 -0.00003 0.00325 -0.00531 -0.00207 0.98726 D20 -3.12550 -0.00003 -0.00050 -0.00096 -0.00148 -3.12698 D21 -1.05454 -0.00004 0.00212 -0.00416 -0.00204 -1.05658 D22 -1.13181 0.00002 0.00137 -0.00245 -0.00108 -1.13289 D23 1.03656 0.00002 -0.00239 0.00189 -0.00050 1.03606 D24 3.10752 0.00002 0.00024 -0.00130 -0.00106 3.10646 D25 3.12244 -0.00002 0.00183 -0.00266 -0.00084 3.12160 D26 -0.99238 -0.00002 -0.00193 0.00168 -0.00025 -0.99263 D27 1.07858 -0.00003 0.00070 -0.00151 -0.00081 1.07777 D28 -0.92156 -0.00001 -0.00298 -0.00187 -0.00486 -0.92641 D29 1.07596 0.00003 -0.00391 -0.00011 -0.00401 1.07195 D30 -3.13553 -0.00000 -0.00180 -0.00073 -0.00253 -3.13806 D31 -3.11476 -0.00003 -0.00009 -0.00513 -0.00523 -3.11999 D32 -1.11724 0.00001 -0.00102 -0.00337 -0.00438 -1.12162 D33 0.95445 -0.00002 0.00109 -0.00398 -0.00290 0.95155 D34 1.12865 -0.00001 -0.00137 -0.00360 -0.00498 1.12367 D35 3.12617 0.00004 -0.00230 -0.00184 -0.00413 3.12204 D36 -1.08532 0.00000 -0.00019 -0.00246 -0.00265 -1.08797 D37 -3.13081 0.00003 0.00238 0.00060 0.00300 -3.12781 D38 -1.01519 -0.00003 0.00401 -0.00184 0.00218 -1.01301 D39 1.00883 0.00003 0.00351 -0.00113 0.00239 1.01122 D40 -0.95309 0.00008 -0.00116 0.00442 0.00326 -0.94984 D41 1.16253 0.00003 0.00047 0.00198 0.00244 1.16497 D42 -3.09664 0.00008 -0.00003 0.00269 0.00265 -3.09399 D43 1.08082 0.00004 -0.00031 0.00365 0.00334 1.08416 D44 -3.08674 -0.00001 0.00132 0.00121 0.00253 -3.08422 D45 -1.06273 0.00004 0.00082 0.00192 0.00273 -1.05999 D46 0.88480 0.00010 0.00306 0.00904 0.01209 0.89689 D47 -2.25423 0.00005 0.01131 0.00588 0.01718 -2.23704 D48 -1.12013 0.00012 0.00564 0.00806 0.01371 -1.10642 D49 2.02403 0.00008 0.01390 0.00490 0.01881 2.04283 D50 3.09106 0.00003 0.00186 0.00779 0.00964 3.10070 D51 -0.04797 -0.00002 0.01011 0.00463 0.01474 -0.03323 D52 -0.96139 -0.00000 -0.00078 0.00192 0.00115 -0.96024 D53 1.15582 -0.00002 0.00043 0.00093 0.00136 1.15718 D54 -3.11214 -0.00001 -0.00128 0.00200 0.00072 -3.11141 D55 3.12720 0.00014 0.00178 0.00452 0.00631 3.13351 D56 -1.03878 0.00012 0.00299 0.00353 0.00652 -1.03225 D57 0.97645 0.00014 0.00128 0.00460 0.00589 0.98233 D58 1.08606 -0.00003 -0.00119 0.00240 0.00123 1.08729 D59 -3.07992 -0.00004 0.00003 0.00141 0.00144 -3.07848 D60 -1.06469 -0.00003 -0.00168 0.00248 0.00080 -1.06389 D61 -0.87598 -0.00017 -0.00116 -0.00966 -0.01082 -0.88680 D62 -3.04313 -0.00001 -0.00096 -0.00710 -0.00806 -3.05119 D63 1.21213 -0.00017 -0.00231 -0.00910 -0.01141 1.20071 D64 2.26306 -0.00012 -0.00938 -0.00652 -0.01590 2.24717 D65 0.09591 0.00004 -0.00918 -0.00396 -0.01314 0.08277 D66 -1.93202 -0.00013 -0.01053 -0.00596 -0.01649 -1.94851 D67 3.09497 -0.00003 -0.00245 0.00146 -0.00099 3.09399 D68 -1.15567 0.00002 -0.00207 0.00199 -0.00008 -1.15576 D69 0.95367 0.00001 -0.00112 0.00124 0.00013 0.95380 D70 0.98881 -0.00001 -0.00320 0.00258 -0.00063 0.98818 D71 3.02134 0.00004 -0.00283 0.00311 0.00028 3.02163 D72 -1.15249 0.00004 -0.00187 0.00236 0.00049 -1.15200 D73 -1.05028 -0.00001 -0.00299 0.00259 -0.00041 -1.05068 D74 0.98226 0.00004 -0.00262 0.00312 0.00050 0.98276 D75 3.09161 0.00004 -0.00167 0.00237 0.00071 3.09232 D76 -0.95133 0.00003 0.00090 -0.00057 0.00033 -0.95100 D77 -3.09076 0.00001 0.00297 -0.00284 0.00013 -3.09063 D78 1.15507 0.00001 0.00261 -0.00243 0.00017 1.15525 D79 -3.08992 0.00002 0.00161 -0.00083 0.00079 -3.08914 D80 1.05383 -0.00001 0.00368 -0.00310 0.00059 1.05442 D81 -0.98352 -0.00000 0.00332 -0.00269 0.00063 -0.98289 D82 1.15969 0.00005 0.00153 -0.00042 0.00111 1.16080 D83 -0.97974 0.00002 0.00360 -0.00269 0.00091 -0.97883 D84 -3.01709 0.00002 0.00324 -0.00229 0.00095 -3.01614 D85 0.96175 -0.00005 0.00117 -0.00280 -0.00164 0.96012 D86 -1.14852 0.00002 -0.00042 -0.00010 -0.00052 -1.14904 D87 3.09656 0.00005 -0.00022 0.00058 0.00036 3.09692 D88 3.10468 -0.00005 -0.00056 -0.00084 -0.00140 3.10328 D89 0.99440 0.00002 -0.00215 0.00187 -0.00028 0.99412 D90 -1.04370 0.00005 -0.00195 0.00255 0.00060 -1.04311 D91 -1.14567 -0.00002 -0.00077 -0.00038 -0.00115 -1.14682 D92 3.02724 0.00005 -0.00235 0.00232 -0.00003 3.02721 D93 0.98913 0.00008 -0.00216 0.00300 0.00084 0.98998 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.049749 0.001800 NO RMS Displacement 0.005019 0.001200 NO Predicted change in Energy=-1.259116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019149 0.010968 -0.003049 2 6 0 -0.011539 -0.008389 1.531540 3 6 0 1.416955 -0.008171 2.097726 4 6 0 2.226585 1.213163 1.576803 5 6 0 2.176233 1.276846 0.050580 6 6 0 0.781084 1.206695 -0.558259 7 1 0 0.879361 1.167472 -1.647169 8 1 0 0.255136 2.139522 -0.302626 9 8 0 3.178488 1.368767 -0.634550 10 1 0 1.696030 2.114204 1.935335 11 6 0 3.658662 1.230505 2.126184 12 6 0 3.670610 1.176956 3.660305 13 1 0 4.704469 1.141424 4.026480 14 1 0 3.230696 2.102575 4.061287 15 6 0 2.878611 -0.028039 4.189928 16 6 0 1.446386 -0.048194 3.635220 17 1 0 0.892281 0.820441 4.023461 18 1 0 0.913253 -0.940825 3.989737 19 1 0 2.856370 -0.018126 5.287143 20 1 0 3.391959 -0.955573 3.896548 21 1 0 4.204738 0.369659 1.717390 22 1 0 4.183428 2.120042 1.761005 23 1 0 1.924437 -0.915697 1.729652 24 1 0 -0.552322 0.870822 1.914136 25 1 0 -0.554012 -0.890030 1.897812 26 1 0 0.422385 -0.921901 -0.380045 27 1 0 -1.047066 0.045467 -0.384014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534731 0.000000 3 C 2.544802 1.536607 0.000000 4 C 2.997420 2.550184 1.555159 0.000000 5 C 2.534763 2.937927 2.533491 1.528381 0.000000 6 C 1.542204 2.544001 2.989061 2.578373 1.523826 7 H 2.201806 3.504361 3.961740 3.494438 2.139203 8 H 2.166961 2.837041 3.424047 2.876979 2.135316 9 O 3.530905 4.094481 3.530480 2.412554 1.217526 10 H 3.335082 2.753951 2.146796 1.105400 2.117561 11 C 4.421221 3.919035 2.561324 1.533937 2.551054 12 C 5.328603 4.415303 2.987497 2.535251 3.908101 13 H 6.310911 5.457795 3.981132 3.485107 4.713608 14 H 5.608488 4.622540 3.405948 2.823465 4.228415 15 C 5.097018 3.926879 2.552282 2.965491 4.396619 16 C 3.922792 2.559804 1.538297 2.537087 3.890765 17 H 4.206987 2.777323 2.161097 2.814380 4.200074 18 H 4.209231 2.787007 2.168702 3.490953 4.693628 19 H 6.021262 4.725415 3.499200 3.959713 5.437015 20 H 5.270362 4.251378 2.834426 3.382710 4.610114 21 H 4.574909 4.237270 2.838864 2.155076 2.777783 22 H 5.022124 4.709630 3.506572 2.164623 2.768640 23 H 2.763782 2.147198 1.103005 2.155621 2.773073 24 H 2.167769 1.100835 2.164344 2.820162 3.329070 25 H 2.170518 1.098054 2.168490 3.501169 3.944851 26 H 1.098782 2.162626 2.821953 3.412168 2.845331 27 H 1.096786 2.178202 3.497615 3.990628 3.477761 6 7 8 9 10 6 C 0.000000 7 H 1.094039 0.000000 8 H 1.100970 1.772662 0.000000 9 O 2.404087 2.520298 3.041418 0.000000 10 H 2.806904 3.794414 2.661819 3.059030 0.000000 11 C 3.935385 4.686862 4.278950 2.805590 2.160850 12 C 5.113367 5.996702 5.319475 4.327211 2.784407 13 H 6.034654 6.842691 6.287600 4.909735 3.790765 14 H 5.305036 6.244170 5.281956 4.753113 2.622024 15 C 5.335678 6.284739 5.635954 5.031558 3.327295 16 C 4.427487 5.450045 4.659593 4.820673 2.761865 17 H 4.599317 5.681254 4.567380 5.217708 2.584591 18 H 5.031260 6.018370 5.324100 5.643540 3.763843 19 H 6.322636 7.307455 6.532027 6.090458 4.138580 20 H 5.597980 6.446182 6.087062 5.096957 4.018217 21 H 4.195309 4.797384 4.776215 2.753730 3.063423 22 H 4.217717 4.841477 4.437390 2.704256 2.493507 23 H 3.323604 4.103011 4.031263 3.518647 3.045452 24 H 2.829050 3.849755 2.678735 4.545624 2.569345 25 H 3.494427 4.342207 3.830774 5.044460 3.753601 26 H 2.165951 2.485943 3.066965 3.592776 4.025058 27 H 2.172773 2.562339 2.467270 4.434997 4.145314 11 12 13 14 15 11 C 0.000000 12 C 1.535102 0.000000 13 H 2.170892 1.097366 0.000000 14 H 2.165245 1.100491 1.759838 0.000000 15 C 2.539970 1.536156 2.174423 2.163337 0.000000 16 C 2.967562 2.539447 3.490470 2.826853 1.536026 17 H 3.379449 2.824552 3.825678 2.667111 2.166364 18 H 3.965448 3.492355 4.325556 3.825957 2.176210 19 H 3.492051 2.176652 2.519782 2.477946 1.097486 20 H 2.825643 2.163594 2.477290 3.066825 1.099963 21 H 1.098348 2.170701 2.485408 3.073372 2.833764 22 H 1.095450 2.181681 2.522212 2.489840 3.495205 23 H 2.787644 3.340021 4.151596 4.031476 2.784123 24 H 4.231633 4.579953 5.671778 4.520917 4.214081 25 H 4.721805 5.022573 6.025749 5.287752 4.216601 26 H 4.624665 5.592906 6.481591 6.062961 5.264664 27 H 5.463450 6.316110 7.330330 6.503202 6.028042 16 17 18 19 20 16 C 0.000000 17 H 1.101040 0.000000 18 H 1.098501 1.761714 0.000000 19 H 2.172052 2.481477 2.512039 0.000000 20 H 2.162611 3.068994 2.480502 1.760517 0.000000 21 H 3.385437 4.061224 4.208897 3.835573 2.676860 22 H 3.962994 4.199919 5.003019 4.332032 3.827058 23 H 2.147623 3.056319 2.476108 3.785482 2.617374 24 H 2.793126 2.557082 3.120592 4.877149 4.777345 25 H 2.780084 3.088019 2.555699 4.886562 4.423791 26 H 4.234890 4.758931 4.397306 6.233628 5.206606 27 H 4.730784 4.877242 4.893396 6.884975 6.247418 21 22 23 24 25 21 H 0.000000 22 H 1.751056 0.000000 23 H 2.617645 3.784143 0.000000 24 H 4.787431 4.900135 3.059415 0.000000 25 H 4.925959 5.614498 2.484280 1.760928 0.000000 26 H 4.513708 5.289892 2.589792 3.070371 2.478507 27 H 5.665902 6.021880 3.771108 2.491481 2.514953 26 27 26 H 0.000000 27 H 1.759291 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.316829 -1.228882 -0.252920 2 6 0 -0.950222 -1.820270 0.118624 3 6 0 0.205076 -0.889467 -0.281443 4 6 0 0.040933 0.516781 0.362018 5 6 0 -1.340387 1.090785 0.048293 6 6 0 -2.514191 0.171314 0.362621 7 1 0 -3.433411 0.650162 0.012391 8 1 0 -2.582502 0.075130 1.457252 9 8 0 -1.495843 2.200832 -0.427099 10 1 0 0.063710 0.362955 1.456426 11 6 0 1.181947 1.464703 -0.028489 12 6 0 2.552130 0.861420 0.310902 13 1 0 3.351671 1.535562 -0.021479 14 1 0 2.652560 0.775331 1.403415 15 6 0 2.731091 -0.526562 -0.322545 16 6 0 1.585447 -1.473839 0.064160 17 1 0 1.625736 -1.672734 1.146337 18 1 0 1.708932 -2.444477 -0.435158 19 1 0 3.694153 -0.960834 -0.025233 20 1 0 2.759831 -0.423613 -1.417302 21 1 0 1.119290 1.668575 -1.105930 22 1 0 1.045358 2.431298 0.468550 23 1 0 0.163666 -0.753473 -1.375248 24 1 0 -0.909477 -2.001481 1.203677 25 1 0 -0.821219 -2.797920 -0.364368 26 1 0 -2.394804 -1.153993 -1.346371 27 1 0 -3.126720 -1.893046 0.072503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7261550 0.9456262 0.6536310 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 652.9459175381 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.36D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556644/Gau-5640.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000220 -0.000113 0.000625 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -465.945289477 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0098 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 0.000006206 -0.000172963 -0.000008627 2 6 -0.000066496 0.000068039 0.000080943 3 6 -0.000001365 -0.000314598 0.000000596 4 6 0.000028146 0.000503709 -0.000071880 5 6 -0.000046012 -0.000322394 0.000040514 6 6 0.000069841 0.000437915 -0.000093395 7 1 -0.000081820 -0.000041089 0.000049333 8 1 -0.000031094 -0.000113988 -0.000004775 9 8 0.000008798 -0.000080514 -0.000001774 10 1 0.000028354 -0.000103468 0.000043768 11 6 -0.000043207 -0.000145964 -0.000046415 12 6 0.000067363 0.000062143 0.000023262 13 1 -0.000051390 0.000017701 -0.000019745 14 1 0.000007445 -0.000025383 -0.000011198 15 6 0.000001050 -0.000056979 0.000028266 16 6 -0.000110110 0.000066057 -0.000005029 17 1 0.000007610 -0.000007337 0.000008469 18 1 0.000040982 0.000070080 -0.000047933 19 1 0.000011032 -0.000009528 -0.000064675 20 1 0.000005774 0.000022043 0.000011625 21 1 -0.000023130 0.000068687 0.000039298 22 1 -0.000006571 -0.000029224 0.000061636 23 1 0.000041832 0.000032970 -0.000028251 24 1 -0.000004417 -0.000003225 0.000012524 25 1 0.000058107 0.000066693 -0.000022346 26 1 0.000010839 0.000031538 -0.000025990 27 1 0.000072232 -0.000020922 0.000051800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503709 RMS 0.000103579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113941 RMS 0.000036586 Search for a local minimum. Step number 5 out of a maximum of 162 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 1 2 3 4 5 DE= -1.73D-05 DEPred=-1.26D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 7.1352D-01 1.6117D-01 Trust test= 1.37D+00 RLast= 5.37D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00329 0.00467 0.00496 0.00540 0.00573 Eigenvalues --- 0.01236 0.01630 0.02085 0.02562 0.03397 Eigenvalues --- 0.03558 0.03687 0.03875 0.04162 0.04299 Eigenvalues --- 0.04431 0.04659 0.04774 0.04804 0.04884 Eigenvalues --- 0.05107 0.05397 0.05485 0.05707 0.05879 Eigenvalues --- 0.06088 0.07013 0.07488 0.08058 0.08128 Eigenvalues --- 0.08137 0.08167 0.08196 0.08241 0.08449 Eigenvalues --- 0.09134 0.09969 0.11041 0.11950 0.12094 Eigenvalues --- 0.13946 0.14811 0.15845 0.17598 0.20189 Eigenvalues --- 0.20569 0.22165 0.25039 0.27014 0.27235 Eigenvalues --- 0.27522 0.27951 0.28238 0.28440 0.28828 Eigenvalues --- 0.29065 0.29728 0.30111 0.31834 0.31880 Eigenvalues --- 0.31895 0.31905 0.31906 0.31937 0.31942 Eigenvalues --- 0.31945 0.31960 0.31971 0.31986 0.31992 Eigenvalues --- 0.32014 0.32068 0.32804 0.37126 0.99712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.01294872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73901 -0.69743 -0.02909 -0.01249 Iteration 1 RMS(Cart)= 0.00375919 RMS(Int)= 0.00001752 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90022 -0.00002 -0.00004 0.00002 -0.00002 2.90020 R2 2.91434 0.00007 0.00097 -0.00024 0.00074 2.91509 R3 2.07640 -0.00001 0.00052 -0.00053 -0.00001 2.07639 R4 2.07262 -0.00009 0.00137 -0.00141 -0.00004 2.07258 R5 2.90377 -0.00008 0.00001 -0.00028 -0.00028 2.90349 R6 2.08028 0.00000 0.00052 -0.00040 0.00012 2.08040 R7 2.07502 -0.00009 0.00144 -0.00142 0.00003 2.07505 R8 2.93882 0.00007 0.00224 -0.00043 0.00181 2.94063 R9 2.90696 -0.00006 0.00021 -0.00051 -0.00030 2.90666 R10 2.08438 0.00000 0.00027 -0.00025 0.00002 2.08440 R11 2.88822 0.00000 -0.00138 0.00061 -0.00078 2.88745 R12 2.08890 -0.00008 0.00010 -0.00050 -0.00040 2.08851 R13 2.89872 -0.00003 -0.00072 0.00025 -0.00047 2.89825 R14 2.87961 0.00002 -0.00041 0.00008 -0.00033 2.87929 R15 2.30079 0.00000 0.00004 0.00007 0.00012 2.30091 R16 2.06743 -0.00006 0.00091 -0.00099 -0.00007 2.06736 R17 2.08053 -0.00008 0.00054 -0.00080 -0.00026 2.08027 R18 2.90092 -0.00002 -0.00040 0.00003 -0.00037 2.90055 R19 2.07558 -0.00008 0.00080 -0.00094 -0.00013 2.07544 R20 2.07010 -0.00005 0.00160 -0.00136 0.00024 2.07034 R21 2.07372 -0.00006 0.00113 -0.00111 0.00003 2.07375 R22 2.07963 -0.00003 0.00066 -0.00064 0.00002 2.07965 R23 2.90291 0.00000 0.00019 -0.00019 0.00001 2.90292 R24 2.90267 0.00000 -0.00013 -0.00007 -0.00020 2.90247 R25 2.07395 -0.00007 0.00133 -0.00130 0.00003 2.07398 R26 2.07863 -0.00002 0.00059 -0.00055 0.00005 2.07868 R27 2.08066 -0.00001 0.00056 -0.00045 0.00011 2.08078 R28 2.07587 -0.00009 0.00136 -0.00136 -0.00000 2.07587 A1 1.94678 0.00004 -0.00010 -0.00040 -0.00051 1.94627 A2 1.90749 0.00003 -0.00018 0.00089 0.00072 1.90821 A3 1.93089 -0.00004 -0.00030 -0.00010 -0.00039 1.93050 A4 1.90311 -0.00003 -0.00029 -0.00002 -0.00031 1.90280 A5 1.91439 -0.00000 0.00037 -0.00017 0.00020 1.91459 A6 1.85890 0.00001 0.00052 -0.00019 0.00033 1.85923 A7 1.95308 -0.00002 0.00107 -0.00048 0.00057 1.95365 A8 1.91241 0.00001 -0.00070 0.00077 0.00007 1.91249 A9 1.91900 0.00001 -0.00035 0.00009 -0.00026 1.91874 A10 1.90552 0.00003 -0.00061 0.00052 -0.00008 1.90544 A11 1.91397 -0.00003 0.00067 -0.00085 -0.00017 1.91380 A12 1.85735 -0.00000 -0.00015 -0.00002 -0.00017 1.85718 A13 1.93978 0.00003 -0.00018 -0.00043 -0.00062 1.93916 A14 1.96715 -0.00006 0.00002 -0.00048 -0.00045 1.96669 A15 1.88036 0.00002 0.00003 0.00089 0.00092 1.88128 A16 1.92331 0.00001 0.00024 -0.00048 -0.00024 1.92308 A17 1.87010 -0.00003 0.00014 -0.00042 -0.00028 1.86982 A18 1.87897 0.00003 -0.00025 0.00100 0.00076 1.87972 A19 1.92843 -0.00008 -0.00336 -0.00039 -0.00376 1.92467 A20 1.85629 0.00003 -0.00074 0.00017 -0.00057 1.85573 A21 1.95514 -0.00005 0.00033 -0.00068 -0.00035 1.95479 A22 1.84846 0.00004 0.00224 0.00062 0.00285 1.85131 A23 1.96918 0.00008 0.00048 0.00026 0.00074 1.96992 A24 1.89939 -0.00002 0.00121 0.00010 0.00131 1.90070 A25 2.01222 0.00005 -0.00051 -0.00026 -0.00084 2.01138 A26 2.13881 -0.00003 0.00051 0.00001 0.00048 2.13929 A27 2.13213 -0.00002 0.00009 0.00026 0.00032 2.13245 A28 1.94650 -0.00011 -0.00158 -0.00152 -0.00310 1.94339 A29 1.95750 -0.00006 -0.00088 0.00007 -0.00081 1.95669 A30 1.90229 0.00001 -0.00048 0.00022 -0.00026 1.90203 A31 1.89344 0.00009 0.00014 0.00078 0.00092 1.89437 A32 1.88136 0.00008 0.00171 0.00054 0.00224 1.88360 A33 1.88009 0.00000 0.00131 -0.00002 0.00128 1.88138 A34 1.94421 0.00003 0.00052 0.00003 0.00055 1.94476 A35 1.89864 0.00002 -0.00055 0.00058 0.00004 1.89868 A36 1.91455 -0.00000 0.00004 -0.00006 -0.00002 1.91452 A37 1.91850 -0.00002 0.00022 0.00001 0.00022 1.91872 A38 1.93665 -0.00004 -0.00007 -0.00042 -0.00049 1.93616 A39 1.84855 0.00001 -0.00021 -0.00013 -0.00034 1.84821 A40 1.91977 0.00001 0.00014 0.00007 0.00021 1.91998 A41 1.90888 0.00001 0.00056 -0.00021 0.00036 1.90924 A42 1.94755 -0.00003 -0.00000 -0.00040 -0.00041 1.94714 A43 1.85694 -0.00001 0.00026 -0.00020 0.00006 1.85700 A44 1.92334 0.00000 -0.00080 0.00062 -0.00018 1.92317 A45 1.90504 0.00002 -0.00013 0.00012 -0.00001 1.90503 A46 1.94606 0.00001 0.00059 -0.00074 -0.00015 1.94591 A47 1.92629 -0.00000 -0.00015 0.00014 -0.00001 1.92628 A48 1.90592 -0.00001 -0.00046 0.00038 -0.00008 1.90584 A49 1.92012 -0.00000 -0.00024 0.00010 -0.00014 1.91998 A50 1.90474 0.00001 -0.00006 0.00038 0.00032 1.90506 A51 1.85847 -0.00000 0.00030 -0.00023 0.00007 1.85854 A52 1.95891 -0.00001 0.00055 -0.00052 0.00002 1.95893 A53 1.89893 0.00002 -0.00070 0.00083 0.00014 1.89906 A54 1.91178 -0.00002 0.00115 -0.00118 -0.00004 1.91175 A55 1.90875 0.00001 -0.00031 0.00047 0.00016 1.90891 A56 1.92479 0.00000 -0.00066 0.00041 -0.00025 1.92454 A57 1.85775 0.00000 -0.00007 0.00003 -0.00004 1.85771 D1 -0.97147 -0.00004 0.00314 -0.00244 0.00070 -0.97076 D2 1.14471 -0.00001 0.00260 -0.00156 0.00103 1.14574 D3 -3.10294 0.00000 0.00180 -0.00109 0.00071 -3.10222 D4 1.13425 -0.00004 0.00259 -0.00212 0.00047 1.13472 D5 -3.03276 -0.00001 0.00204 -0.00125 0.00079 -3.03197 D6 -0.99722 0.00000 0.00125 -0.00077 0.00048 -0.99674 D7 -3.10750 -0.00004 0.00294 -0.00187 0.00107 -3.10643 D8 -0.99133 -0.00001 0.00240 -0.00100 0.00140 -0.98993 D9 1.04421 0.00000 0.00161 -0.00052 0.00109 1.04530 D10 0.89950 0.00004 0.00035 0.00279 0.00313 0.90263 D11 3.02731 0.00003 -0.00125 0.00275 0.00150 3.02880 D12 -1.17558 0.00000 -0.00049 0.00291 0.00242 -1.17317 D13 -1.20877 0.00000 0.00083 0.00194 0.00276 -1.20601 D14 0.91903 -0.00000 -0.00077 0.00190 0.00113 0.92016 D15 2.99932 -0.00004 -0.00001 0.00206 0.00205 3.00138 D16 3.04499 0.00001 0.00016 0.00227 0.00243 3.04742 D17 -1.11039 0.00001 -0.00144 0.00224 0.00080 -1.10960 D18 0.96990 -0.00002 -0.00068 0.00239 0.00172 0.97162 D19 0.98726 0.00002 -0.00111 0.00095 -0.00017 0.98709 D20 -3.12698 0.00000 -0.00092 -0.00037 -0.00130 -3.12827 D21 -1.05658 0.00002 -0.00119 0.00116 -0.00003 -1.05661 D22 -1.13289 -0.00001 -0.00051 -0.00006 -0.00058 -1.13347 D23 1.03606 -0.00002 -0.00033 -0.00138 -0.00171 1.03435 D24 3.10646 0.00000 -0.00060 0.00015 -0.00044 3.10601 D25 3.12160 -0.00000 -0.00036 0.00013 -0.00023 3.12137 D26 -0.99263 -0.00002 -0.00017 -0.00118 -0.00136 -0.99399 D27 1.07777 0.00000 -0.00045 0.00035 -0.00010 1.07767 D28 -0.92641 -0.00003 -0.00366 -0.00042 -0.00407 -0.93048 D29 1.07195 -0.00000 -0.00309 0.00021 -0.00288 1.06907 D30 -3.13806 -0.00004 -0.00190 0.00006 -0.00184 -3.13990 D31 -3.11999 0.00002 -0.00372 0.00086 -0.00285 -3.12284 D32 -1.12162 0.00005 -0.00316 0.00149 -0.00166 -1.12329 D33 0.95155 0.00001 -0.00197 0.00135 -0.00063 0.95093 D34 1.12367 -0.00001 -0.00363 0.00016 -0.00347 1.12021 D35 3.12204 0.00002 -0.00307 0.00079 -0.00228 3.11976 D36 -1.08797 -0.00002 -0.00188 0.00064 -0.00124 -1.08921 D37 -3.12781 -0.00002 0.00229 -0.00118 0.00112 -3.12670 D38 -1.01301 0.00000 0.00178 -0.00036 0.00143 -1.01158 D39 1.01122 0.00000 0.00195 -0.00051 0.00144 1.01266 D40 -0.94984 -0.00002 0.00225 -0.00246 -0.00021 -0.95005 D41 1.16497 -0.00000 0.00174 -0.00164 0.00010 1.16507 D42 -3.09399 -0.00000 0.00190 -0.00179 0.00011 -3.09388 D43 1.08416 -0.00003 0.00240 -0.00265 -0.00024 1.08392 D44 -3.08422 -0.00001 0.00189 -0.00182 0.00007 -3.08415 D45 -1.05999 -0.00001 0.00205 -0.00197 0.00008 -1.05991 D46 0.89689 0.00009 0.00859 0.00151 0.01009 0.90698 D47 -2.23704 0.00005 0.01468 0.00011 0.01478 -2.22227 D48 -1.10642 0.00007 0.00988 0.00116 0.01104 -1.09537 D49 2.04283 0.00003 0.01596 -0.00024 0.01573 2.05857 D50 3.10070 0.00003 0.00672 0.00050 0.00721 3.10791 D51 -0.03323 -0.00001 0.01280 -0.00091 0.01190 -0.02134 D52 -0.96024 -0.00002 0.00073 -0.00045 0.00027 -0.95996 D53 1.15718 -0.00002 0.00097 -0.00004 0.00093 1.15811 D54 -3.11141 0.00000 0.00044 0.00010 0.00053 -3.11088 D55 3.13351 0.00006 0.00461 0.00041 0.00503 3.13854 D56 -1.03225 0.00006 0.00485 0.00083 0.00568 -1.02657 D57 0.98233 0.00008 0.00431 0.00096 0.00529 0.98762 D58 1.08729 -0.00003 0.00077 -0.00058 0.00019 1.08748 D59 -3.07848 -0.00002 0.00101 -0.00016 0.00085 -3.07763 D60 -1.06389 -0.00000 0.00048 -0.00003 0.00045 -1.06344 D61 -0.88680 -0.00009 -0.00752 -0.00239 -0.00990 -0.89670 D62 -3.05119 -0.00000 -0.00544 -0.00200 -0.00744 -3.05864 D63 1.20071 -0.00009 -0.00796 -0.00267 -0.01064 1.19007 D64 2.24717 -0.00005 -0.01358 -0.00099 -0.01457 2.23260 D65 0.08277 0.00004 -0.01150 -0.00061 -0.01211 0.07066 D66 -1.94851 -0.00006 -0.01402 -0.00128 -0.01531 -1.96381 D67 3.09399 0.00002 -0.00086 0.00100 0.00014 3.09413 D68 -1.15576 0.00002 -0.00015 0.00068 0.00054 -1.15522 D69 0.95380 0.00003 0.00007 0.00044 0.00050 0.95431 D70 0.98818 -0.00001 -0.00066 0.00024 -0.00041 0.98777 D71 3.02163 -0.00001 0.00006 -0.00008 -0.00002 3.02161 D72 -1.15200 0.00000 0.00027 -0.00032 -0.00005 -1.15205 D73 -1.05068 0.00002 -0.00049 0.00065 0.00016 -1.05053 D74 0.98276 0.00002 0.00022 0.00033 0.00055 0.98331 D75 3.09232 0.00003 0.00043 0.00008 0.00052 3.09283 D76 -0.95100 -0.00000 0.00029 -0.00102 -0.00074 -0.95174 D77 -3.09063 -0.00001 0.00029 -0.00074 -0.00045 -3.09108 D78 1.15525 0.00000 0.00029 -0.00077 -0.00048 1.15476 D79 -3.08914 0.00000 0.00068 -0.00128 -0.00059 -3.08973 D80 1.05442 -0.00000 0.00069 -0.00099 -0.00030 1.05411 D81 -0.98289 0.00001 0.00068 -0.00102 -0.00034 -0.98323 D82 1.16080 -0.00000 0.00090 -0.00146 -0.00056 1.16024 D83 -0.97883 -0.00001 0.00091 -0.00117 -0.00027 -0.97910 D84 -3.01614 0.00001 0.00090 -0.00120 -0.00030 -3.01644 D85 0.96012 0.00002 -0.00111 0.00217 0.00106 0.96118 D86 -1.14904 -0.00001 -0.00038 0.00114 0.00076 -1.14828 D87 3.09692 -0.00001 0.00026 0.00059 0.00085 3.09777 D88 3.10328 0.00002 -0.00107 0.00192 0.00085 3.10413 D89 0.99412 -0.00000 -0.00034 0.00089 0.00055 0.99467 D90 -1.04311 -0.00001 0.00031 0.00033 0.00064 -1.04247 D91 -1.14682 0.00002 -0.00088 0.00192 0.00104 -1.14578 D92 3.02721 -0.00000 -0.00015 0.00089 0.00074 3.02795 D93 0.98998 -0.00001 0.00050 0.00033 0.00083 0.99081 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.040732 0.001800 NO RMS Displacement 0.003760 0.001200 NO Predicted change in Energy=-4.504242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019708 0.012775 -0.003307 2 6 0 -0.010757 -0.008535 1.531238 3 6 0 1.417770 -0.008828 2.096942 4 6 0 2.226869 1.214204 1.576322 5 6 0 2.177063 1.271228 0.050229 6 6 0 0.781061 1.209302 -0.557112 7 1 0 0.876913 1.171904 -1.646263 8 1 0 0.256940 2.141847 -0.297335 9 8 0 3.179997 1.347213 -0.635971 10 1 0 1.694022 2.114098 1.933685 11 6 0 3.658147 1.232809 2.127048 12 6 0 3.669467 1.178787 3.660961 13 1 0 4.703141 1.144345 4.027806 14 1 0 3.227970 2.103461 4.062407 15 6 0 2.878943 -0.027767 4.189243 16 6 0 1.446948 -0.048974 3.634279 17 1 0 0.891825 0.819020 4.022665 18 1 0 0.914720 -0.942237 3.988564 19 1 0 2.856324 -0.018856 5.286475 20 1 0 3.393716 -0.954310 3.895134 21 1 0 4.205697 0.373096 1.718029 22 1 0 4.182330 2.123244 1.762848 23 1 0 1.926112 -0.915568 1.728083 24 1 0 -0.551647 0.869952 1.915523 25 1 0 -0.552824 -0.890825 1.896592 26 1 0 0.421087 -0.919501 -0.382612 27 1 0 -1.048056 0.048699 -0.382911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534720 0.000000 3 C 2.545164 1.536460 0.000000 4 C 2.997627 2.550312 1.556115 0.000000 5 C 2.532266 2.935598 2.530633 1.527970 0.000000 6 C 1.542597 2.543877 2.988853 2.577194 1.523654 7 H 2.201547 3.503984 3.962100 3.494170 2.139705 8 H 2.167011 2.835399 3.421329 2.872583 2.136738 9 O 3.524074 4.088490 3.523223 2.412547 1.217588 10 H 3.332322 2.752055 2.147041 1.105189 2.119238 11 C 4.421935 3.918772 2.561612 1.533689 2.551129 12 C 5.328833 4.414691 2.987762 2.535362 3.908094 13 H 6.311547 5.457363 3.981420 3.485194 4.713628 14 H 5.607889 4.621331 3.406119 2.823757 4.230200 15 C 5.097186 3.926287 2.552080 2.965645 4.394481 16 C 3.922617 2.559163 1.538138 2.537535 3.888627 17 H 4.205874 2.776096 2.161102 2.814802 4.199593 18 H 4.209542 2.786890 2.168535 3.491545 4.690780 19 H 6.021160 4.724623 3.498952 3.960037 5.435439 20 H 5.271106 4.251227 2.834042 3.382436 4.606144 21 H 4.576776 4.237808 2.839362 2.154833 2.775528 22 H 5.022998 4.709576 3.507156 2.164480 2.771298 23 H 2.765094 2.147770 1.103017 2.156250 2.767715 24 H 2.167861 1.100899 2.164203 2.820234 3.329595 25 H 2.170328 1.098069 2.168248 3.501487 3.941549 26 H 1.098777 2.163139 2.823277 3.413351 2.840791 27 H 1.096763 2.177896 3.497610 3.990254 3.476144 6 7 8 9 10 6 C 0.000000 7 H 1.094000 0.000000 8 H 1.100830 1.773347 0.000000 9 O 2.404191 2.521035 3.048012 0.000000 10 H 2.802897 3.790967 2.653946 3.065839 0.000000 11 C 3.934831 4.687946 4.274598 2.806419 2.161445 12 C 5.112335 5.997085 5.314220 4.327998 2.785798 13 H 6.033938 6.843671 6.282560 4.910391 3.792170 14 H 5.303475 6.243732 5.275969 4.759093 2.623846 15 C 5.334730 6.284940 5.631298 5.026320 3.328538 16 C 4.426559 5.449734 4.655471 4.815374 2.762597 17 H 4.597711 5.679920 4.562385 5.217050 2.585456 18 H 5.030920 6.018496 5.321013 5.635546 3.764442 19 H 6.321599 7.307451 6.527203 6.086565 4.140246 20 H 5.597292 6.446872 6.082956 5.086609 4.018877 21 H 4.195669 4.799724 4.773139 2.746321 3.063675 22 H 4.217362 4.842816 4.433214 2.713158 2.494182 23 H 3.323903 4.104213 4.029422 3.504447 3.045491 24 H 2.829345 3.849451 2.677363 4.545664 2.567345 25 H 3.494344 4.341752 3.829639 5.035537 3.752233 26 H 2.166064 2.485671 3.066931 3.579632 4.023471 27 H 2.173249 2.561865 2.468118 4.430193 4.141435 11 12 13 14 15 11 C 0.000000 12 C 1.534906 0.000000 13 H 2.170880 1.097380 0.000000 14 H 2.165342 1.100501 1.759895 0.000000 15 C 2.539461 1.536158 2.174306 2.163340 0.000000 16 C 2.967172 2.539232 3.490224 2.826360 1.535919 17 H 3.378923 2.824103 3.825179 2.666260 2.166434 18 H 3.965155 3.492091 4.325216 3.825292 2.175937 19 H 3.491643 2.176660 2.519527 2.478042 1.097501 20 H 2.824808 2.163557 2.477206 3.066826 1.099988 21 H 1.098278 2.170637 2.485427 3.073471 2.833350 22 H 1.095575 2.181252 2.521810 2.489813 3.494719 23 H 2.788304 3.340902 4.152573 4.032176 2.784491 24 H 4.230694 4.578181 5.670082 4.518425 4.212441 25 H 4.721780 5.022353 6.025708 5.286862 4.216414 26 H 4.627027 5.595111 6.484384 6.064247 5.266698 27 H 5.463547 6.315459 7.330152 6.501331 6.027584 16 17 18 19 20 16 C 0.000000 17 H 1.101100 0.000000 18 H 1.098501 1.761736 0.000000 19 H 2.171866 2.481635 2.511381 0.000000 20 H 2.162773 3.069272 2.480785 1.760596 0.000000 21 H 3.385388 4.061028 4.209033 3.835133 2.676024 22 H 3.962714 4.199429 5.002825 4.331609 3.826212 23 H 2.148061 3.056739 2.476570 3.785703 2.617532 24 H 2.791582 2.554654 3.119578 4.875200 4.776263 25 H 2.779812 3.087194 2.555910 4.886096 4.424181 26 H 4.236227 4.759256 4.399019 6.235391 5.209304 27 H 4.729947 4.875001 4.893285 6.884090 6.247962 21 22 23 24 25 21 H 0.000000 22 H 1.750878 0.000000 23 H 2.618638 3.784984 0.000000 24 H 4.787295 4.899448 3.059822 0.000000 25 H 4.926754 5.614640 2.484780 1.760879 0.000000 26 H 4.517385 5.292282 2.592325 3.070794 2.478729 27 H 5.667548 6.022039 3.772503 2.490718 2.514775 26 27 26 H 0.000000 27 H 1.759486 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.318855 -1.225096 -0.250283 2 6 0 -0.951793 -1.818440 0.116390 3 6 0 0.203652 -0.887851 -0.283184 4 6 0 0.041381 0.517297 0.365447 5 6 0 -1.338922 1.090721 0.048209 6 6 0 -2.512859 0.174123 0.369520 7 1 0 -3.433365 0.653628 0.023718 8 1 0 -2.575733 0.075233 1.464095 9 8 0 -1.493465 2.195744 -0.439194 10 1 0 0.062992 0.359020 1.459030 11 6 0 1.183706 1.464428 -0.022159 12 6 0 2.553172 0.858410 0.314354 13 1 0 3.353506 1.532632 -0.015999 14 1 0 2.654261 0.767834 1.406452 15 6 0 2.729791 -0.527287 -0.324732 16 6 0 1.583526 -1.474542 0.059756 17 1 0 1.624313 -1.677129 1.141290 18 1 0 1.705864 -2.443616 -0.442870 19 1 0 3.692605 -0.963931 -0.030046 20 1 0 2.757577 -0.419973 -1.419121 21 1 0 1.120670 1.672623 -1.098679 22 1 0 1.049053 2.429571 0.478494 23 1 0 0.161025 -0.747952 -1.376462 24 1 0 -0.908740 -2.003249 1.200811 25 1 0 -0.824766 -2.794715 -0.369929 26 1 0 -2.400179 -1.147053 -1.343263 27 1 0 -3.128159 -1.889452 0.076131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7282103 0.9453565 0.6543078 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 653.0425144861 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.36D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556644/Gau-5640.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000220 -0.000099 0.000409 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -465.945293881 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0098 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 -0.000028498 -0.000032120 -0.000003424 2 6 -0.000143929 -0.000070615 0.000058344 3 6 0.000111610 0.000015508 0.000017939 4 6 -0.000173188 0.000033171 0.000069773 5 6 0.000044069 -0.000113311 -0.000134400 6 6 -0.000019510 0.000196382 -0.000067838 7 1 -0.000041281 0.000000062 0.000044420 8 1 0.000008331 -0.000069234 -0.000019879 9 8 -0.000005850 -0.000016838 0.000049596 10 1 0.000069160 -0.000032106 -0.000013381 11 6 0.000113934 -0.000007605 -0.000164503 12 6 0.000032432 -0.000005624 0.000113820 13 1 -0.000053466 0.000035839 -0.000047857 14 1 0.000012474 -0.000027616 -0.000022505 15 6 0.000035171 -0.000002729 0.000110730 16 6 -0.000098465 -0.000031458 0.000040386 17 1 0.000043502 -0.000034537 -0.000013522 18 1 0.000016499 0.000066378 -0.000050201 19 1 0.000023043 -0.000016051 -0.000069472 20 1 -0.000026465 0.000029730 0.000015656 21 1 -0.000034562 0.000047356 0.000044535 22 1 -0.000021750 -0.000046926 0.000047793 23 1 -0.000009400 0.000045208 0.000008727 24 1 0.000032550 -0.000031219 -0.000026194 25 1 0.000048861 0.000065555 -0.000011142 26 1 -0.000005831 0.000028882 0.000012513 27 1 0.000070561 -0.000026083 0.000010087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196382 RMS 0.000061732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082130 RMS 0.000026135 Search for a local minimum. Step number 6 out of a maximum of 162 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 1 2 3 4 5 6 DE= -4.40D-06 DEPred=-4.50D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 7.1352D-01 1.3461D-01 Trust test= 9.78D-01 RLast= 4.49D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00278 0.00467 0.00498 0.00537 0.00576 Eigenvalues --- 0.01256 0.01641 0.02091 0.02567 0.03404 Eigenvalues --- 0.03560 0.03686 0.03874 0.04170 0.04301 Eigenvalues --- 0.04500 0.04680 0.04774 0.04803 0.04888 Eigenvalues --- 0.05121 0.05411 0.05484 0.05706 0.05913 Eigenvalues --- 0.06052 0.07026 0.07492 0.08095 0.08127 Eigenvalues --- 0.08145 0.08168 0.08200 0.08239 0.08540 Eigenvalues --- 0.09046 0.09959 0.11059 0.11987 0.12100 Eigenvalues --- 0.13947 0.14899 0.15950 0.17592 0.20198 Eigenvalues --- 0.20504 0.22363 0.25087 0.27037 0.27355 Eigenvalues --- 0.27509 0.27952 0.28265 0.28479 0.28830 Eigenvalues --- 0.29117 0.29785 0.30143 0.31847 0.31872 Eigenvalues --- 0.31896 0.31904 0.31905 0.31936 0.31941 Eigenvalues --- 0.31945 0.31960 0.31969 0.31987 0.32005 Eigenvalues --- 0.32016 0.32065 0.32945 0.35366 0.99795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.27605491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52469 -0.60841 -0.00474 0.02758 0.06087 Iteration 1 RMS(Cart)= 0.00132437 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90020 0.00003 0.00011 0.00003 0.00014 2.90034 R2 2.91509 0.00004 0.00026 0.00005 0.00030 2.91539 R3 2.07639 -0.00003 -0.00006 -0.00001 -0.00007 2.07632 R4 2.07258 -0.00007 -0.00004 -0.00014 -0.00019 2.07240 R5 2.90349 0.00003 0.00007 0.00016 0.00024 2.90373 R6 2.08040 -0.00005 -0.00005 -0.00010 -0.00014 2.08025 R7 2.07505 -0.00008 -0.00007 -0.00014 -0.00021 2.07484 R8 2.94063 -0.00005 0.00046 -0.00031 0.00015 2.94078 R9 2.90666 0.00001 -0.00005 0.00004 -0.00001 2.90665 R10 2.08440 -0.00004 -0.00008 -0.00006 -0.00014 2.08426 R11 2.88745 0.00008 -0.00011 0.00024 0.00013 2.88758 R12 2.08851 -0.00006 -0.00024 -0.00004 -0.00028 2.08822 R13 2.89825 0.00004 -0.00005 0.00013 0.00008 2.89833 R14 2.87929 0.00004 -0.00001 -0.00004 -0.00005 2.87923 R15 2.30091 -0.00003 0.00002 -0.00006 -0.00004 2.30087 R16 2.06736 -0.00005 -0.00010 -0.00001 -0.00011 2.06725 R17 2.08027 -0.00006 -0.00016 -0.00009 -0.00025 2.08002 R18 2.90055 0.00007 0.00006 0.00021 0.00027 2.90082 R19 2.07544 -0.00007 -0.00021 -0.00001 -0.00022 2.07522 R20 2.07034 -0.00006 0.00003 -0.00014 -0.00011 2.07023 R21 2.07375 -0.00007 -0.00005 -0.00014 -0.00018 2.07357 R22 2.07965 -0.00004 -0.00007 -0.00000 -0.00008 2.07957 R23 2.90292 0.00000 0.00001 0.00007 0.00008 2.90300 R24 2.90247 0.00004 0.00004 0.00012 0.00015 2.90262 R25 2.07398 -0.00007 0.00001 -0.00020 -0.00019 2.07379 R26 2.07868 -0.00004 -0.00007 -0.00001 -0.00009 2.07859 R27 2.08078 -0.00006 -0.00009 -0.00007 -0.00016 2.08062 R28 2.07587 -0.00008 -0.00008 -0.00011 -0.00019 2.07567 A1 1.94627 0.00004 -0.00015 0.00014 -0.00001 1.94625 A2 1.90821 -0.00000 0.00009 -0.00006 0.00003 1.90824 A3 1.93050 -0.00001 -0.00008 0.00020 0.00012 1.93062 A4 1.90280 -0.00002 -0.00040 0.00016 -0.00023 1.90257 A5 1.91459 -0.00001 0.00055 -0.00042 0.00013 1.91472 A6 1.85923 0.00000 -0.00001 -0.00003 -0.00005 1.85919 A7 1.95365 -0.00001 0.00002 0.00002 0.00005 1.95370 A8 1.91249 -0.00001 -0.00005 -0.00014 -0.00019 1.91229 A9 1.91874 0.00002 0.00007 0.00011 0.00018 1.91892 A10 1.90544 0.00001 -0.00011 0.00004 -0.00007 1.90537 A11 1.91380 -0.00001 0.00006 -0.00013 -0.00008 1.91373 A12 1.85718 0.00000 0.00001 0.00009 0.00011 1.85728 A13 1.93916 0.00000 0.00001 0.00011 0.00012 1.93929 A14 1.96669 -0.00002 -0.00017 0.00018 0.00002 1.96671 A15 1.88128 -0.00000 0.00012 -0.00016 -0.00004 1.88124 A16 1.92308 0.00003 0.00025 0.00002 0.00027 1.92334 A17 1.86982 -0.00001 -0.00032 -0.00007 -0.00040 1.86943 A18 1.87972 0.00000 0.00009 -0.00010 -0.00001 1.87972 A19 1.92467 0.00001 -0.00102 0.00031 -0.00071 1.92396 A20 1.85573 0.00003 0.00022 0.00023 0.00045 1.85618 A21 1.95479 -0.00002 -0.00033 -0.00007 -0.00040 1.95439 A22 1.85131 0.00000 0.00097 -0.00032 0.00065 1.85196 A23 1.96992 0.00000 0.00028 -0.00016 0.00013 1.97005 A24 1.90070 -0.00002 -0.00003 0.00001 -0.00003 1.90067 A25 2.01138 0.00000 -0.00059 0.00003 -0.00052 2.01086 A26 2.13929 -0.00005 0.00014 -0.00015 0.00004 2.13933 A27 2.13245 0.00004 0.00030 0.00011 0.00047 2.13292 A28 1.94339 -0.00007 -0.00112 -0.00047 -0.00159 1.94180 A29 1.95669 -0.00000 -0.00052 0.00028 -0.00023 1.95645 A30 1.90203 0.00000 0.00001 0.00008 0.00009 1.90212 A31 1.89437 0.00003 0.00053 0.00007 0.00060 1.89497 A32 1.88360 0.00005 0.00097 -0.00006 0.00091 1.88452 A33 1.88138 -0.00001 0.00022 0.00010 0.00032 1.88170 A34 1.94476 -0.00001 0.00011 -0.00024 -0.00013 1.94463 A35 1.89868 0.00002 0.00011 0.00010 0.00021 1.89888 A36 1.91452 0.00001 0.00023 -0.00004 0.00019 1.91471 A37 1.91872 -0.00001 -0.00008 0.00003 -0.00005 1.91868 A38 1.93616 -0.00001 -0.00044 0.00008 -0.00036 1.93580 A39 1.84821 0.00001 0.00007 0.00010 0.00017 1.84838 A40 1.91998 -0.00002 0.00004 -0.00027 -0.00023 1.91975 A41 1.90924 0.00000 0.00005 -0.00012 -0.00008 1.90916 A42 1.94714 -0.00000 -0.00007 0.00012 0.00005 1.94719 A43 1.85700 -0.00000 0.00001 -0.00006 -0.00005 1.85695 A44 1.92317 0.00002 0.00017 0.00020 0.00037 1.92354 A45 1.90503 0.00001 -0.00019 0.00012 -0.00007 1.90496 A46 1.94591 -0.00002 -0.00030 0.00001 -0.00030 1.94561 A47 1.92628 0.00001 0.00021 -0.00003 0.00017 1.92645 A48 1.90584 0.00000 -0.00019 0.00024 0.00004 1.90588 A49 1.91998 0.00002 0.00028 -0.00001 0.00028 1.92026 A50 1.90506 -0.00000 0.00006 -0.00015 -0.00009 1.90497 A51 1.85854 -0.00001 -0.00005 -0.00005 -0.00010 1.85844 A52 1.95893 0.00001 -0.00012 0.00005 -0.00007 1.95886 A53 1.89906 0.00000 -0.00000 0.00007 0.00007 1.89914 A54 1.91175 -0.00002 0.00008 -0.00030 -0.00022 1.91152 A55 1.90891 -0.00000 -0.00006 -0.00009 -0.00015 1.90876 A56 1.92454 0.00001 0.00003 0.00027 0.00030 1.92484 A57 1.85771 0.00000 0.00007 0.00001 0.00008 1.85779 D1 -0.97076 -0.00001 0.00016 -0.00022 -0.00007 -0.97083 D2 1.14574 -0.00001 -0.00001 -0.00025 -0.00026 1.14548 D3 -3.10222 0.00000 0.00002 -0.00015 -0.00013 -3.10236 D4 1.13472 -0.00001 -0.00038 0.00003 -0.00035 1.13437 D5 -3.03197 -0.00000 -0.00054 0.00001 -0.00053 -3.03250 D6 -0.99674 0.00001 -0.00052 0.00011 -0.00041 -0.99716 D7 -3.10643 -0.00001 -0.00039 0.00008 -0.00031 -3.10674 D8 -0.98993 -0.00001 -0.00055 0.00005 -0.00050 -0.99043 D9 1.04530 -0.00000 -0.00053 0.00015 -0.00038 1.04492 D10 0.90263 0.00002 0.00172 0.00069 0.00241 0.90504 D11 3.02880 0.00002 0.00122 0.00065 0.00187 3.03067 D12 -1.17317 0.00000 0.00119 0.00100 0.00219 -1.17098 D13 -1.20601 0.00001 0.00196 0.00057 0.00253 -1.20348 D14 0.92016 0.00000 0.00147 0.00052 0.00199 0.92215 D15 3.00138 -0.00001 0.00143 0.00088 0.00231 3.00369 D16 3.04742 0.00002 0.00190 0.00075 0.00265 3.05006 D17 -1.10960 0.00002 0.00141 0.00070 0.00211 -1.10749 D18 0.97162 0.00001 0.00137 0.00106 0.00243 0.97405 D19 0.98709 -0.00002 -0.00053 -0.00071 -0.00124 0.98585 D20 -3.12827 0.00000 -0.00032 -0.00047 -0.00078 -3.12905 D21 -1.05661 -0.00001 -0.00022 -0.00058 -0.00081 -1.05742 D22 -1.13347 -0.00001 -0.00041 -0.00058 -0.00098 -1.13445 D23 1.03435 0.00001 -0.00019 -0.00033 -0.00052 1.03383 D24 3.10601 0.00000 -0.00010 -0.00045 -0.00055 3.10546 D25 3.12137 -0.00001 -0.00039 -0.00064 -0.00103 3.12034 D26 -0.99399 0.00001 -0.00017 -0.00040 -0.00057 -0.99456 D27 1.07767 0.00000 -0.00008 -0.00051 -0.00059 1.07707 D28 -0.93048 -0.00000 -0.00097 0.00079 -0.00017 -0.93066 D29 1.06907 0.00002 -0.00020 0.00069 0.00048 1.06956 D30 -3.13990 0.00000 -0.00029 0.00081 0.00051 -3.13939 D31 -3.12284 -0.00000 -0.00095 0.00046 -0.00048 -3.12333 D32 -1.12329 0.00002 -0.00019 0.00036 0.00017 -1.12311 D33 0.95093 0.00000 -0.00028 0.00048 0.00020 0.95113 D34 1.12021 -0.00001 -0.00101 0.00061 -0.00039 1.11981 D35 3.11976 0.00001 -0.00024 0.00051 0.00027 3.12003 D36 -1.08921 -0.00001 -0.00033 0.00063 0.00029 -1.08892 D37 -3.12670 -0.00002 -0.00026 -0.00032 -0.00058 -3.12728 D38 -1.01158 -0.00002 -0.00041 -0.00036 -0.00076 -1.01234 D39 1.01266 -0.00002 -0.00028 -0.00048 -0.00075 1.01190 D40 -0.95005 -0.00001 -0.00017 -0.00003 -0.00020 -0.95025 D41 1.16507 -0.00001 -0.00032 -0.00007 -0.00038 1.16469 D42 -3.09388 -0.00001 -0.00019 -0.00019 -0.00037 -3.09425 D43 1.08392 -0.00001 -0.00037 -0.00017 -0.00053 1.08338 D44 -3.08415 -0.00001 -0.00051 -0.00020 -0.00072 -3.08487 D45 -1.05991 -0.00001 -0.00038 -0.00032 -0.00071 -1.06062 D46 0.90698 0.00005 0.00326 -0.00010 0.00316 0.91014 D47 -2.22227 0.00003 0.00448 -0.00014 0.00435 -2.21792 D48 -1.09537 0.00001 0.00298 -0.00035 0.00263 -1.09274 D49 2.05857 -0.00001 0.00421 -0.00039 0.00382 2.06238 D50 3.10791 0.00003 0.00223 -0.00006 0.00217 3.11008 D51 -0.02134 0.00001 0.00345 -0.00010 0.00336 -0.01798 D52 -0.95996 -0.00000 0.00018 -0.00043 -0.00024 -0.96021 D53 1.15811 -0.00001 0.00023 -0.00048 -0.00025 1.15786 D54 -3.11088 0.00001 0.00050 -0.00033 0.00017 -3.11071 D55 3.13854 -0.00000 0.00160 -0.00067 0.00093 3.13947 D56 -1.02657 -0.00001 0.00165 -0.00072 0.00092 -1.02565 D57 0.98762 0.00002 0.00192 -0.00057 0.00134 0.98896 D58 1.08748 0.00001 0.00024 -0.00018 0.00006 1.08754 D59 -3.07763 0.00000 0.00028 -0.00023 0.00005 -3.07758 D60 -1.06344 0.00002 0.00055 -0.00008 0.00047 -1.06296 D61 -0.89670 -0.00002 -0.00369 -0.00039 -0.00408 -0.90078 D62 -3.05864 0.00000 -0.00266 -0.00048 -0.00314 -3.06178 D63 1.19007 -0.00003 -0.00372 -0.00061 -0.00433 1.18574 D64 2.23260 -0.00000 -0.00490 -0.00036 -0.00526 2.22734 D65 0.07066 0.00002 -0.00388 -0.00045 -0.00432 0.06634 D66 -1.96381 -0.00001 -0.00494 -0.00057 -0.00552 -1.96933 D67 3.09413 0.00002 0.00074 0.00023 0.00097 3.09510 D68 -1.15522 0.00001 0.00079 -0.00006 0.00073 -1.15449 D69 0.95431 0.00002 0.00054 0.00008 0.00062 0.95492 D70 0.98777 0.00001 0.00058 0.00025 0.00083 0.98860 D71 3.02161 -0.00000 0.00063 -0.00005 0.00059 3.02220 D72 -1.15205 0.00000 0.00038 0.00010 0.00048 -1.15157 D73 -1.05053 0.00002 0.00080 0.00006 0.00086 -1.04967 D74 0.98331 0.00000 0.00086 -0.00023 0.00063 0.98394 D75 3.09283 0.00001 0.00060 -0.00009 0.00052 3.09335 D76 -0.95174 0.00000 -0.00063 0.00029 -0.00034 -0.95208 D77 -3.09108 -0.00002 -0.00092 0.00031 -0.00061 -3.09169 D78 1.15476 -0.00001 -0.00087 0.00026 -0.00061 1.15415 D79 -3.08973 0.00002 -0.00075 0.00040 -0.00035 -3.09008 D80 1.05411 -0.00000 -0.00105 0.00043 -0.00061 1.05350 D81 -0.98323 0.00000 -0.00099 0.00038 -0.00062 -0.98385 D82 1.16024 0.00001 -0.00074 0.00029 -0.00046 1.15978 D83 -0.97910 -0.00001 -0.00104 0.00032 -0.00073 -0.97982 D84 -3.01644 -0.00001 -0.00099 0.00026 -0.00073 -3.01717 D85 0.96118 -0.00001 0.00044 -0.00042 0.00002 0.96120 D86 -1.14828 -0.00002 0.00055 -0.00048 0.00008 -1.14820 D87 3.09777 -0.00002 0.00048 -0.00058 -0.00010 3.09766 D88 3.10413 0.00001 0.00069 -0.00046 0.00023 3.10436 D89 0.99467 0.00000 0.00081 -0.00052 0.00029 0.99496 D90 -1.04247 -0.00001 0.00073 -0.00062 0.00011 -1.04236 D91 -1.14578 -0.00000 0.00083 -0.00062 0.00021 -1.14557 D92 3.02795 -0.00000 0.00095 -0.00068 0.00027 3.02822 D93 0.99081 -0.00001 0.00087 -0.00078 0.00009 0.99090 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012005 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-6.046597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019344 0.013181 -0.003613 2 6 0 -0.010594 -0.009169 1.530995 3 6 0 1.417938 -0.008673 2.097024 4 6 0 2.226886 1.214411 1.576062 5 6 0 2.177056 1.269728 0.049836 6 6 0 0.780524 1.210928 -0.556527 7 1 0 0.874829 1.175148 -1.645807 8 1 0 0.256847 2.142885 -0.294312 9 8 0 3.180125 1.340860 -0.636650 10 1 0 1.694397 2.114479 1.933056 11 6 0 3.658166 1.232735 2.126907 12 6 0 3.669154 1.179114 3.660979 13 1 0 4.702756 1.145460 4.027813 14 1 0 3.227176 2.103703 4.061985 15 6 0 2.878882 -0.027557 4.189488 16 6 0 1.446862 -0.048736 3.634362 17 1 0 0.891931 0.819319 4.022655 18 1 0 0.914387 -0.941844 3.988348 19 1 0 2.856468 -0.018818 5.286626 20 1 0 3.393611 -0.954032 3.895259 21 1 0 4.205613 0.372897 1.718325 22 1 0 4.182655 2.123027 1.762969 23 1 0 1.926757 -0.915123 1.728327 24 1 0 -0.552098 0.868715 1.915576 25 1 0 -0.551954 -0.891973 1.895821 26 1 0 0.422576 -0.918277 -0.383509 27 1 0 -1.047537 0.048195 -0.383437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534795 0.000000 3 C 2.545375 1.536585 0.000000 4 C 2.997312 2.550588 1.556192 0.000000 5 C 2.530996 2.935170 2.530128 1.528041 0.000000 6 C 1.542758 2.544062 2.989156 2.576802 1.523625 7 H 2.201481 3.504091 3.962977 3.494287 2.140081 8 H 2.167124 2.834538 3.419916 2.870786 2.137298 9 O 3.521374 4.086802 3.521294 2.412622 1.217567 10 H 3.332124 2.752913 2.147345 1.105039 2.119689 11 C 4.421596 3.918831 2.561368 1.533730 2.551329 12 C 5.328569 4.414680 2.987435 2.535402 3.908315 13 H 6.311313 5.457374 3.981205 3.485078 4.713693 14 H 5.607073 4.620963 3.405370 2.823338 4.230320 15 C 5.097398 3.926448 2.552081 2.966071 4.394568 16 C 3.922813 2.559277 1.538132 2.537830 3.888491 17 H 4.206080 2.776565 2.161089 2.814963 4.199726 18 H 4.209474 2.786406 2.168289 3.491592 4.690124 19 H 6.021457 4.724924 3.499004 3.960494 5.435616 20 H 5.271145 4.251015 2.833838 3.382613 4.605692 21 H 4.576541 4.237625 2.839038 2.154935 2.775465 22 H 5.022854 4.709927 3.507050 2.164613 2.772250 23 H 2.765623 2.147795 1.102944 2.155964 2.766506 24 H 2.167730 1.100822 2.164203 2.820909 3.330177 25 H 2.170444 1.097958 2.168220 3.501579 3.940572 26 H 1.098740 2.163201 2.823326 3.412303 2.837843 27 H 1.096665 2.177978 3.497784 3.990181 3.475323 6 7 8 9 10 6 C 0.000000 7 H 1.093941 0.000000 8 H 1.100699 1.773403 0.000000 9 O 2.404452 2.521954 3.050573 0.000000 10 H 2.801712 3.789763 2.651137 3.067452 0.000000 11 C 3.934732 4.688673 4.273131 2.806681 2.161352 12 C 5.112000 5.997520 5.311969 4.328386 2.785729 13 H 6.033602 6.844258 6.280265 4.910580 3.791731 14 H 5.302245 6.242968 5.272733 4.760390 2.623331 15 C 5.334941 6.285968 5.629418 5.025427 3.329085 16 C 4.426546 5.450258 4.653366 4.814221 2.763189 17 H 4.597246 5.679645 4.559754 5.216987 2.586081 18 H 5.030728 6.018881 5.318748 5.633374 3.764804 19 H 6.321728 7.308289 6.525171 6.085941 4.140990 20 H 5.597649 6.448340 6.081339 5.084319 4.019120 21 H 4.196246 4.801574 4.772454 2.744902 3.063564 22 H 4.217402 4.843547 4.432242 2.715699 2.494079 23 H 3.324830 4.106162 4.028781 3.500501 3.045389 24 H 2.829184 3.848828 2.676099 4.546017 2.568847 25 H 3.494525 4.341870 3.828995 5.032631 3.753163 26 H 2.166004 2.486032 3.066942 3.573774 4.022638 27 H 2.173411 2.561073 2.469228 4.428118 4.141723 11 12 13 14 15 11 C 0.000000 12 C 1.535049 0.000000 13 H 2.170767 1.097284 0.000000 14 H 2.165379 1.100461 1.759754 0.000000 15 C 2.539658 1.536199 2.174540 2.163293 0.000000 16 C 2.967230 2.539076 3.490236 2.825840 1.535999 17 H 3.378880 2.823690 3.824759 2.665437 2.166334 18 H 3.965108 3.492045 4.325521 3.824888 2.176147 19 H 3.491838 2.176747 2.519709 2.478359 1.097402 20 H 2.824713 2.163590 2.477760 3.066796 1.099942 21 H 1.098161 2.170640 2.485505 3.073397 2.833235 22 H 1.095518 2.181077 2.521044 2.489737 3.494686 23 H 2.787461 3.340199 4.152085 4.031174 2.784175 24 H 4.231253 4.578400 5.670240 4.518316 4.212552 25 H 4.721536 5.022244 6.025653 5.286602 4.216486 26 H 4.625806 5.594391 6.483727 6.063049 5.266794 27 H 5.463388 6.315335 7.330006 6.500774 6.027781 16 17 18 19 20 16 C 0.000000 17 H 1.101017 0.000000 18 H 1.098398 1.761640 0.000000 19 H 2.172063 2.481834 2.511809 0.000000 20 H 2.162744 3.069105 2.481001 1.760412 0.000000 21 H 3.385214 4.060752 4.208766 3.834893 2.675654 22 H 3.962730 4.199369 5.002732 4.331563 3.825904 23 H 2.147999 3.056648 2.476550 3.785396 2.617016 24 H 2.791377 2.554885 3.118506 4.875450 4.776000 25 H 2.780079 3.088162 2.555643 4.886440 4.423697 26 H 4.236574 4.759602 4.399496 6.235647 5.209241 27 H 4.730130 4.875429 4.893038 6.884429 6.247839 21 22 23 24 25 21 H 0.000000 22 H 1.750851 0.000000 23 H 2.617686 3.784262 0.000000 24 H 4.787542 4.900457 3.059716 0.000000 25 H 4.926037 5.614660 2.484472 1.760799 0.000000 26 H 4.516216 5.291039 2.592763 3.070688 2.479063 27 H 5.667311 6.022200 3.772791 2.490818 2.514863 26 27 26 H 0.000000 27 H 1.759347 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.319134 -1.223875 -0.250042 2 6 0 -0.952031 -1.818291 0.115053 3 6 0 0.203671 -0.887307 -0.283338 4 6 0 0.041332 0.517426 0.366358 5 6 0 -1.339013 1.090491 0.048311 6 6 0 -2.512529 0.174404 0.372466 7 1 0 -3.433978 0.653797 0.029217 8 1 0 -2.572759 0.073884 1.466910 9 8 0 -1.493460 2.193904 -0.442703 10 1 0 0.063006 0.358869 1.459748 11 6 0 1.183795 1.464538 -0.021053 12 6 0 2.553238 0.857978 0.315229 13 1 0 3.353482 1.532652 -0.014101 14 1 0 2.653965 0.766348 1.407233 15 6 0 2.729877 -0.527217 -0.325037 16 6 0 1.583440 -1.474566 0.059030 17 1 0 1.624457 -1.677716 1.140364 18 1 0 1.705165 -2.443304 -0.444166 19 1 0 3.692731 -0.964056 -0.031144 20 1 0 2.757290 -0.419077 -1.419307 21 1 0 1.120880 1.673204 -1.097369 22 1 0 1.049746 2.429415 0.480149 23 1 0 0.161150 -0.746165 -1.376387 24 1 0 -0.908728 -2.004766 1.199102 25 1 0 -0.825340 -2.793691 -0.372857 26 1 0 -2.400761 -1.143534 -1.342795 27 1 0 -3.128509 -1.888578 0.075159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7288659 0.9451818 0.6544780 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 653.0607886249 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.36D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556644/Gau-5640.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000073 -0.000020 0.000026 Ang= -0.01 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) = -465.945294540 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0098 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 0.000001075 -0.000021446 0.000024045 2 6 -0.000036234 -0.000000740 0.000010406 3 6 0.000054874 0.000045639 -0.000010933 4 6 -0.000075658 -0.000066630 0.000045343 5 6 0.000027137 -0.000009185 -0.000072353 6 6 0.000001109 0.000046084 -0.000019291 7 1 -0.000008247 -0.000006823 0.000013575 8 1 -0.000004169 -0.000019436 0.000001321 9 8 -0.000007877 -0.000008107 0.000020631 10 1 0.000014119 0.000008053 -0.000009847 11 6 0.000038275 0.000014832 -0.000046322 12 6 -0.000009652 -0.000016627 0.000037713 13 1 -0.000005318 0.000004470 -0.000007548 14 1 0.000004334 -0.000003969 -0.000010842 15 6 0.000024115 0.000005535 0.000003226 16 6 -0.000025370 0.000003791 0.000013533 17 1 0.000005214 -0.000000688 -0.000001350 18 1 0.000004991 0.000013328 -0.000005400 19 1 0.000001250 0.000005852 -0.000011191 20 1 -0.000003680 0.000008205 0.000005240 21 1 -0.000010620 0.000004943 0.000008601 22 1 -0.000006975 -0.000014480 0.000008212 23 1 -0.000003195 -0.000000442 0.000002816 24 1 0.000003795 -0.000001158 -0.000002256 25 1 0.000011808 0.000012163 -0.000001880 26 1 -0.000001566 0.000004247 0.000001837 27 1 0.000006465 -0.000007409 0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075658 RMS 0.000021922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049648 RMS 0.000008004 Search for a local minimum. Step number 7 out of a maximum of 162 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 1 2 3 4 5 6 7 DE= -6.59D-07 DEPred=-6.05D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.63D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00276 0.00467 0.00488 0.00523 0.00551 Eigenvalues --- 0.01254 0.01607 0.02089 0.02558 0.03406 Eigenvalues --- 0.03597 0.03688 0.03885 0.04141 0.04330 Eigenvalues --- 0.04502 0.04689 0.04774 0.04804 0.04848 Eigenvalues --- 0.05091 0.05405 0.05479 0.05684 0.05877 Eigenvalues --- 0.06009 0.07014 0.07507 0.08017 0.08125 Eigenvalues --- 0.08141 0.08157 0.08195 0.08234 0.08402 Eigenvalues --- 0.08956 0.09954 0.10993 0.11906 0.12103 Eigenvalues --- 0.13955 0.14893 0.15704 0.17623 0.20274 Eigenvalues --- 0.20535 0.21973 0.24920 0.26996 0.27372 Eigenvalues --- 0.27484 0.27946 0.28275 0.28349 0.28836 Eigenvalues --- 0.29186 0.29613 0.30125 0.31844 0.31886 Eigenvalues --- 0.31894 0.31901 0.31914 0.31933 0.31939 Eigenvalues --- 0.31944 0.31960 0.31970 0.31988 0.32012 Eigenvalues --- 0.32030 0.32048 0.32704 0.33640 0.99761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.12219132D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32687 -0.35341 -0.00635 0.03478 -0.00062 RFO-DIIS coefs: -0.00127 Iteration 1 RMS(Cart)= 0.00031979 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90034 -0.00001 0.00004 -0.00007 -0.00002 2.90032 R2 2.91539 0.00002 0.00004 0.00004 0.00008 2.91547 R3 2.07632 -0.00001 -0.00004 0.00003 -0.00001 2.07631 R4 2.07240 -0.00001 -0.00012 0.00010 -0.00002 2.07237 R5 2.90373 0.00000 0.00008 -0.00003 0.00005 2.90378 R6 2.08025 -0.00001 -0.00007 0.00005 -0.00002 2.08023 R7 2.07484 -0.00002 -0.00013 0.00008 -0.00006 2.07478 R8 2.94078 -0.00005 -0.00009 -0.00013 -0.00022 2.94056 R9 2.90665 0.00000 -0.00001 0.00001 -0.00000 2.90665 R10 2.08426 -0.00000 -0.00005 0.00005 -0.00000 2.08426 R11 2.88758 0.00004 0.00012 0.00003 0.00016 2.88774 R12 2.08822 -0.00000 -0.00008 0.00006 -0.00002 2.08820 R13 2.89833 0.00002 0.00007 0.00001 0.00007 2.89841 R14 2.87923 0.00001 0.00001 -0.00001 -0.00000 2.87923 R15 2.30087 -0.00002 -0.00002 -0.00001 -0.00003 2.30084 R16 2.06725 -0.00001 -0.00007 0.00003 -0.00004 2.06720 R17 2.08002 -0.00001 -0.00010 0.00005 -0.00005 2.07997 R18 2.90082 0.00002 0.00011 0.00003 0.00013 2.90096 R19 2.07522 -0.00001 -0.00010 0.00004 -0.00006 2.07517 R20 2.07023 -0.00002 -0.00011 0.00006 -0.00005 2.07018 R21 2.07357 -0.00001 -0.00011 0.00008 -0.00003 2.07354 R22 2.07957 -0.00001 -0.00005 0.00003 -0.00003 2.07954 R23 2.90300 -0.00002 0.00002 -0.00009 -0.00008 2.90292 R24 2.90262 0.00001 0.00006 -0.00002 0.00003 2.90265 R25 2.07379 -0.00001 -0.00012 0.00009 -0.00004 2.07375 R26 2.07859 -0.00001 -0.00005 0.00003 -0.00002 2.07857 R27 2.08062 -0.00001 -0.00007 0.00005 -0.00003 2.08059 R28 2.07567 -0.00001 -0.00012 0.00008 -0.00004 2.07563 A1 1.94625 0.00001 0.00001 -0.00004 -0.00003 1.94622 A2 1.90824 0.00001 0.00001 0.00004 0.00005 1.90829 A3 1.93062 -0.00001 0.00006 -0.00004 0.00002 1.93065 A4 1.90257 -0.00001 -0.00005 -0.00002 -0.00007 1.90250 A5 1.91472 -0.00000 0.00000 0.00004 0.00005 1.91476 A6 1.85919 -0.00000 -0.00004 0.00002 -0.00002 1.85917 A7 1.95370 -0.00000 -0.00004 -0.00007 -0.00011 1.95359 A8 1.91229 0.00000 -0.00003 0.00004 0.00002 1.91231 A9 1.91892 0.00000 0.00008 -0.00006 0.00002 1.91893 A10 1.90537 0.00000 0.00001 0.00004 0.00006 1.90543 A11 1.91373 -0.00000 -0.00006 0.00001 -0.00005 1.91367 A12 1.85728 0.00000 0.00004 0.00004 0.00008 1.85736 A13 1.93929 0.00000 0.00005 0.00001 0.00007 1.93935 A14 1.96671 -0.00001 0.00001 -0.00005 -0.00003 1.96668 A15 1.88124 0.00000 -0.00003 -0.00005 -0.00007 1.88117 A16 1.92334 0.00001 0.00007 0.00004 0.00011 1.92345 A17 1.86943 -0.00000 -0.00012 0.00008 -0.00004 1.86938 A18 1.87972 0.00000 0.00000 -0.00004 -0.00004 1.87968 A19 1.92396 0.00001 0.00000 0.00008 0.00008 1.92405 A20 1.85618 0.00001 0.00018 0.00002 0.00020 1.85638 A21 1.95439 -0.00000 -0.00013 0.00005 -0.00008 1.95431 A22 1.85196 -0.00000 0.00004 -0.00010 -0.00006 1.85190 A23 1.97005 -0.00001 0.00000 -0.00001 -0.00001 1.97003 A24 1.90067 -0.00000 -0.00008 -0.00004 -0.00012 1.90056 A25 2.01086 -0.00001 -0.00011 -0.00009 -0.00020 2.01066 A26 2.13933 -0.00001 -0.00002 0.00002 -0.00000 2.13933 A27 2.13292 0.00002 0.00013 0.00007 0.00020 2.13311 A28 1.94180 -0.00001 -0.00037 0.00001 -0.00036 1.94144 A29 1.95645 0.00000 -0.00001 -0.00001 -0.00003 1.95643 A30 1.90212 -0.00001 0.00006 -0.00012 -0.00006 1.90206 A31 1.89497 0.00000 0.00017 -0.00002 0.00015 1.89511 A32 1.88452 0.00002 0.00016 0.00006 0.00022 1.88473 A33 1.88170 0.00000 0.00002 0.00008 0.00011 1.88180 A34 1.94463 -0.00000 -0.00008 0.00001 -0.00007 1.94456 A35 1.89888 0.00000 0.00009 -0.00008 0.00001 1.89890 A36 1.91471 0.00000 0.00005 0.00002 0.00008 1.91479 A37 1.91868 -0.00000 -0.00003 -0.00002 -0.00004 1.91863 A38 1.93580 -0.00000 -0.00010 0.00003 -0.00007 1.93573 A39 1.84838 0.00000 0.00007 0.00003 0.00010 1.84848 A40 1.91975 -0.00000 -0.00008 0.00005 -0.00004 1.91971 A41 1.90916 -0.00000 -0.00006 -0.00002 -0.00008 1.90908 A42 1.94719 -0.00000 0.00002 0.00004 0.00006 1.94725 A43 1.85695 0.00000 -0.00003 0.00003 0.00000 1.85696 A44 1.92354 0.00000 0.00016 -0.00009 0.00007 1.92360 A45 1.90496 0.00000 -0.00001 -0.00001 -0.00002 1.90494 A46 1.94561 -0.00000 -0.00011 0.00003 -0.00008 1.94553 A47 1.92645 0.00000 0.00006 -0.00005 0.00001 1.92646 A48 1.90588 -0.00000 0.00004 -0.00001 0.00004 1.90592 A49 1.92026 -0.00000 0.00009 -0.00008 0.00001 1.92027 A50 1.90497 0.00000 -0.00003 0.00006 0.00003 1.90500 A51 1.85844 -0.00000 -0.00005 0.00005 0.00001 1.85845 A52 1.95886 -0.00000 -0.00005 -0.00004 -0.00008 1.95878 A53 1.89914 -0.00000 0.00006 -0.00001 0.00005 1.89919 A54 1.91152 -0.00000 -0.00013 0.00007 -0.00005 1.91147 A55 1.90876 0.00000 -0.00003 0.00005 0.00002 1.90878 A56 1.92484 -0.00000 0.00013 -0.00009 0.00004 1.92488 A57 1.85779 0.00000 0.00003 0.00001 0.00004 1.85783 D1 -0.97083 -0.00000 -0.00020 -0.00014 -0.00034 -0.97117 D2 1.14548 -0.00000 -0.00023 -0.00010 -0.00033 1.14516 D3 -3.10236 0.00000 -0.00014 -0.00006 -0.00021 -3.10257 D4 1.13437 -0.00000 -0.00024 -0.00017 -0.00041 1.13396 D5 -3.03250 -0.00000 -0.00027 -0.00013 -0.00040 -3.03290 D6 -0.99716 0.00000 -0.00019 -0.00009 -0.00028 -0.99744 D7 -3.10674 -0.00000 -0.00025 -0.00014 -0.00039 -3.10713 D8 -0.99043 -0.00000 -0.00028 -0.00009 -0.00038 -0.99080 D9 1.04492 0.00000 -0.00020 -0.00006 -0.00026 1.04466 D10 0.90504 0.00001 0.00067 0.00016 0.00083 0.90587 D11 3.03067 0.00001 0.00061 0.00013 0.00074 3.03141 D12 -1.17098 0.00001 0.00067 0.00015 0.00082 -1.17016 D13 -1.20348 0.00000 0.00069 0.00014 0.00083 -1.20265 D14 0.92215 -0.00000 0.00062 0.00012 0.00074 0.92290 D15 3.00369 -0.00000 0.00068 0.00014 0.00082 3.00451 D16 3.05006 0.00001 0.00076 0.00011 0.00087 3.05093 D17 -1.10749 0.00000 0.00070 0.00008 0.00078 -1.10671 D18 0.97405 0.00000 0.00075 0.00010 0.00085 0.97490 D19 0.98585 -0.00000 -0.00032 0.00008 -0.00024 0.98561 D20 -3.12905 0.00001 -0.00018 0.00010 -0.00007 -3.12913 D21 -1.05742 -0.00000 -0.00019 0.00000 -0.00018 -1.05760 D22 -1.13445 -0.00000 -0.00027 0.00003 -0.00023 -1.13469 D23 1.03383 0.00000 -0.00012 0.00006 -0.00006 1.03377 D24 3.10546 -0.00000 -0.00013 -0.00004 -0.00017 3.10529 D25 3.12034 -0.00000 -0.00029 -0.00004 -0.00033 3.12001 D26 -0.99456 0.00000 -0.00015 -0.00001 -0.00016 -0.99472 D27 1.07707 -0.00000 -0.00016 -0.00011 -0.00027 1.07680 D28 -0.93066 -0.00000 0.00019 0.00001 0.00020 -0.93046 D29 1.06956 0.00000 0.00035 -0.00007 0.00028 1.06984 D30 -3.13939 -0.00000 0.00029 -0.00007 0.00022 -3.13917 D31 -3.12333 0.00000 0.00009 0.00003 0.00011 -3.12321 D32 -1.12311 0.00001 0.00024 -0.00005 0.00019 -1.12292 D33 0.95113 0.00000 0.00018 -0.00005 0.00013 0.95126 D34 1.11981 -0.00000 0.00012 0.00000 0.00012 1.11994 D35 3.12003 0.00000 0.00027 -0.00007 0.00020 3.12023 D36 -1.08892 -0.00000 0.00021 -0.00008 0.00014 -1.08878 D37 -3.12728 -0.00001 -0.00031 -0.00001 -0.00031 -3.12759 D38 -1.01234 -0.00000 -0.00034 0.00003 -0.00031 -1.01265 D39 1.01190 -0.00001 -0.00035 0.00008 -0.00027 1.01164 D40 -0.95025 -0.00001 -0.00017 0.00001 -0.00016 -0.95041 D41 1.16469 -0.00000 -0.00021 0.00004 -0.00016 1.16453 D42 -3.09425 -0.00000 -0.00021 0.00009 -0.00012 -3.09437 D43 1.08338 -0.00000 -0.00028 0.00010 -0.00018 1.08320 D44 -3.08487 0.00000 -0.00031 0.00014 -0.00018 -3.08504 D45 -1.06062 0.00000 -0.00032 0.00019 -0.00013 -1.06075 D46 0.91014 0.00001 0.00039 -0.00009 0.00030 0.91044 D47 -2.21792 0.00001 0.00050 -0.00007 0.00044 -2.21748 D48 -1.09274 -0.00000 0.00015 -0.00010 0.00005 -1.09269 D49 2.06238 -0.00001 0.00027 -0.00007 0.00019 2.06258 D50 3.11008 0.00001 0.00022 0.00003 0.00024 3.11032 D51 -0.01798 0.00001 0.00033 0.00005 0.00038 -0.01760 D52 -0.96021 0.00000 -0.00013 0.00014 0.00002 -0.96019 D53 1.15786 -0.00000 -0.00015 0.00008 -0.00007 1.15779 D54 -3.11071 0.00000 0.00001 0.00009 0.00010 -3.11061 D55 3.13947 -0.00001 -0.00003 0.00001 -0.00002 3.13945 D56 -1.02565 -0.00001 -0.00005 -0.00006 -0.00010 -1.02576 D57 0.98896 -0.00000 0.00011 -0.00005 0.00007 0.98903 D58 1.08754 0.00001 -0.00003 0.00017 0.00014 1.08768 D59 -3.07758 0.00000 -0.00005 0.00011 0.00005 -3.07752 D60 -1.06296 0.00001 0.00011 0.00012 0.00022 -1.06274 D61 -0.90078 0.00000 -0.00073 0.00003 -0.00070 -0.90148 D62 -3.06178 0.00000 -0.00057 0.00005 -0.00052 -3.06230 D63 1.18574 -0.00001 -0.00078 -0.00007 -0.00084 1.18490 D64 2.22734 0.00000 -0.00084 0.00000 -0.00084 2.22650 D65 0.06634 0.00001 -0.00069 0.00003 -0.00067 0.06567 D66 -1.96933 -0.00001 -0.00089 -0.00009 -0.00098 -1.97031 D67 3.09510 0.00000 0.00033 -0.00019 0.00014 3.09524 D68 -1.15449 -0.00000 0.00022 -0.00013 0.00008 -1.15441 D69 0.95492 0.00000 0.00018 -0.00014 0.00004 0.95497 D70 0.98860 0.00000 0.00029 -0.00009 0.00020 0.98880 D71 3.02220 0.00000 0.00017 -0.00003 0.00014 3.02234 D72 -1.15157 0.00000 0.00013 -0.00003 0.00010 -1.15147 D73 -1.04967 0.00000 0.00028 -0.00013 0.00014 -1.04952 D74 0.98394 -0.00000 0.00016 -0.00008 0.00008 0.98402 D75 3.09335 0.00000 0.00012 -0.00008 0.00004 3.09339 D76 -0.95208 -0.00000 -0.00010 0.00003 -0.00007 -0.95215 D77 -3.09169 -0.00000 -0.00018 0.00015 -0.00003 -3.09172 D78 1.15415 -0.00000 -0.00018 0.00012 -0.00006 1.15409 D79 -3.09008 0.00000 -0.00012 0.00000 -0.00011 -3.09019 D80 1.05350 0.00000 -0.00019 0.00012 -0.00007 1.05343 D81 -0.98385 0.00000 -0.00020 0.00009 -0.00010 -0.98395 D82 1.15978 -0.00000 -0.00016 0.00002 -0.00014 1.15964 D83 -0.97982 -0.00000 -0.00024 0.00014 -0.00010 -0.97993 D84 -3.01717 -0.00000 -0.00025 0.00011 -0.00014 -3.01731 D85 0.96120 -0.00000 0.00004 0.00000 0.00004 0.96124 D86 -1.14820 -0.00000 0.00002 0.00000 0.00002 -1.14818 D87 3.09766 -0.00000 -0.00007 0.00001 -0.00006 3.09760 D88 3.10436 -0.00000 0.00010 -0.00010 -0.00000 3.10436 D89 0.99496 -0.00000 0.00008 -0.00010 -0.00002 0.99494 D90 -1.04236 -0.00000 -0.00001 -0.00009 -0.00010 -1.04246 D91 -1.14557 0.00000 0.00008 -0.00005 0.00003 -1.14554 D92 3.02822 -0.00000 0.00006 -0.00005 0.00001 3.02823 D93 0.99090 -0.00000 -0.00003 -0.00004 -0.00007 0.99083 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-5.539715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5428 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R6 R(2,24) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,25) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5562 -DE/DX = 0.0 ! ! R9 R(3,16) 1.5381 -DE/DX = 0.0 ! ! R10 R(3,23) 1.1029 -DE/DX = 0.0 ! ! R11 R(4,5) 1.528 -DE/DX = 0.0 ! ! R12 R(4,10) 1.105 -DE/DX = 0.0 ! ! R13 R(4,11) 1.5337 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5236 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2176 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1007 -DE/DX = 0.0 ! ! R18 R(11,12) 1.535 -DE/DX = 0.0 ! ! R19 R(11,21) 1.0982 -DE/DX = 0.0 ! ! R20 R(11,22) 1.0955 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,14) 1.1005 -DE/DX = 0.0 ! ! R23 R(12,15) 1.5362 -DE/DX = 0.0 ! ! R24 R(15,16) 1.536 -DE/DX = 0.0 ! ! R25 R(15,19) 1.0974 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0999 -DE/DX = 0.0 ! ! R27 R(16,17) 1.101 -DE/DX = 0.0 ! ! R28 R(16,18) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5122 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.3341 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.6166 -DE/DX = 0.0 ! ! A4 A(6,1,26) 109.0091 -DE/DX = 0.0 ! ! A5 A(6,1,27) 109.7052 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.5236 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.939 -DE/DX = 0.0 ! ! A8 A(1,2,24) 109.5664 -DE/DX = 0.0 ! ! A9 A(1,2,25) 109.946 -DE/DX = 0.0 ! ! A10 A(3,2,24) 109.1697 -DE/DX = 0.0 ! ! A11 A(3,2,25) 109.6484 -DE/DX = 0.0 ! ! A12 A(24,2,25) 106.4144 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1129 -DE/DX = 0.0 ! ! A14 A(2,3,16) 112.6842 -DE/DX = 0.0 ! ! A15 A(2,3,23) 107.7871 -DE/DX = 0.0 ! ! A16 A(4,3,16) 110.1995 -DE/DX = 0.0 ! ! A17 A(4,3,23) 107.1102 -DE/DX = 0.0 ! ! A18 A(16,3,23) 107.6999 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2349 -DE/DX = 0.0 ! ! A20 A(3,4,10) 106.3511 -DE/DX = 0.0 ! ! A21 A(3,4,11) 111.9785 -DE/DX = 0.0 ! ! A22 A(5,4,10) 106.1096 -DE/DX = 0.0 ! ! A23 A(5,4,11) 112.8753 -DE/DX = 0.0 ! ! A24 A(10,4,11) 108.9005 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.2136 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.5746 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.2071 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.2569 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.0966 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.9837 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.5737 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.9748 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.8134 -DE/DX = 0.0 ! ! A34 A(4,11,12) 111.4191 -DE/DX = 0.0 ! ! A35 A(4,11,21) 108.7979 -DE/DX = 0.0 ! ! A36 A(4,11,22) 109.7048 -DE/DX = 0.0 ! ! A37 A(12,11,21) 109.932 -DE/DX = 0.0 ! ! A38 A(12,11,22) 110.9133 -DE/DX = 0.0 ! ! A39 A(21,11,22) 105.9046 -DE/DX = 0.0 ! ! A40 A(11,12,13) 109.9934 -DE/DX = 0.0 ! ! A41 A(11,12,14) 109.3868 -DE/DX = 0.0 ! ! A42 A(11,12,15) 111.566 -DE/DX = 0.0 ! ! A43 A(13,12,14) 106.3956 -DE/DX = 0.0 ! ! A44 A(13,12,15) 110.2105 -DE/DX = 0.0 ! ! A45 A(14,12,15) 109.1461 -DE/DX = 0.0 ! ! A46 A(12,15,16) 111.4754 -DE/DX = 0.0 ! ! A47 A(12,15,19) 110.3776 -DE/DX = 0.0 ! ! A48 A(12,15,20) 109.1991 -DE/DX = 0.0 ! ! A49 A(16,15,19) 110.0226 -DE/DX = 0.0 ! ! A50 A(16,15,20) 109.147 -DE/DX = 0.0 ! ! A51 A(19,15,20) 106.4809 -DE/DX = 0.0 ! ! A52 A(3,16,15) 112.2344 -DE/DX = 0.0 ! ! A53 A(3,16,17) 108.8125 -DE/DX = 0.0 ! ! A54 A(3,16,18) 109.5221 -DE/DX = 0.0 ! ! A55 A(15,16,17) 109.364 -DE/DX = 0.0 ! ! A56 A(15,16,18) 110.2854 -DE/DX = 0.0 ! ! A57 A(17,16,18) 106.4434 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.6245 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 65.6312 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -177.7519 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 64.9946 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -173.7497 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) -57.1329 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -178.003 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) -56.7472 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 59.8696 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.8548 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 173.6448 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.092 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) -68.9544 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) 52.8355 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 172.0988 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 174.7557 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) -63.4543 -DE/DX = 0.0 ! ! D18 D(27,1,6,8) 55.8089 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.4851 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -179.2816 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) -60.5856 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -64.9993 -DE/DX = 0.0 ! ! D23 D(24,2,3,16) 59.234 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 177.93 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) 178.7825 -DE/DX = 0.0 ! ! D26 D(25,2,3,16) -56.9841 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) 61.7118 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.3227 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 61.2811 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -179.8736 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) -178.9534 -DE/DX = 0.0 ! ! D32 D(16,3,4,10) -64.3495 -DE/DX = 0.0 ! ! D33 D(16,3,4,11) 54.4957 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) 64.1606 -DE/DX = 0.0 ! ! D35 D(23,3,4,10) 178.7645 -DE/DX = 0.0 ! ! D36 D(23,3,4,11) -62.3903 -DE/DX = 0.0 ! ! D37 D(2,3,16,15) -179.1799 -DE/DX = 0.0 ! ! D38 D(2,3,16,17) -58.0029 -DE/DX = 0.0 ! ! D39 D(2,3,16,18) 57.9778 -DE/DX = 0.0 ! ! D40 D(4,3,16,15) -54.4452 -DE/DX = 0.0 ! ! D41 D(4,3,16,17) 66.7318 -DE/DX = 0.0 ! ! D42 D(4,3,16,18) -177.2875 -DE/DX = 0.0 ! ! D43 D(23,3,16,15) 62.0733 -DE/DX = 0.0 ! ! D44 D(23,3,16,17) -176.7498 -DE/DX = 0.0 ! ! D45 D(23,3,16,18) -60.769 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 52.1474 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -127.0773 -DE/DX = 0.0 ! ! D48 D(10,4,5,6) -62.6095 -DE/DX = 0.0 ! ! D49 D(10,4,5,9) 118.1658 -DE/DX = 0.0 ! ! D50 D(11,4,5,6) 178.1944 -DE/DX = 0.0 ! ! D51 D(11,4,5,9) -1.0303 -DE/DX = 0.0 ! ! D52 D(3,4,11,12) -55.0157 -DE/DX = 0.0 ! ! D53 D(3,4,11,21) 66.3405 -DE/DX = 0.0 ! ! D54 D(3,4,11,22) -178.2306 -DE/DX = 0.0 ! ! D55 D(5,4,11,12) 179.8782 -DE/DX = 0.0 ! ! D56 D(5,4,11,21) -58.7656 -DE/DX = 0.0 ! ! D57 D(5,4,11,22) 56.6633 -DE/DX = 0.0 ! ! D58 D(10,4,11,12) 62.3115 -DE/DX = 0.0 ! ! D59 D(10,4,11,21) -176.3323 -DE/DX = 0.0 ! ! D60 D(10,4,11,22) -60.9034 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -51.6109 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -175.4269 -DE/DX = 0.0 ! ! D63 D(4,5,6,8) 67.938 -DE/DX = 0.0 ! ! D64 D(9,5,6,1) 127.617 -DE/DX = 0.0 ! ! D65 D(9,5,6,7) 3.8009 -DE/DX = 0.0 ! ! D66 D(9,5,6,8) -112.8341 -DE/DX = 0.0 ! ! D67 D(4,11,12,13) 177.3359 -DE/DX = 0.0 ! ! D68 D(4,11,12,14) -66.1474 -DE/DX = 0.0 ! ! D69 D(4,11,12,15) 54.7132 -DE/DX = 0.0 ! ! D70 D(21,11,12,13) 56.6424 -DE/DX = 0.0 ! ! D71 D(21,11,12,14) 173.1592 -DE/DX = 0.0 ! ! D72 D(21,11,12,15) -65.9803 -DE/DX = 0.0 ! ! D73 D(22,11,12,13) -60.1414 -DE/DX = 0.0 ! ! D74 D(22,11,12,14) 56.3754 -DE/DX = 0.0 ! ! D75 D(22,11,12,15) 177.2359 -DE/DX = 0.0 ! ! D76 D(11,12,15,16) -54.5502 -DE/DX = 0.0 ! ! D77 D(11,12,15,19) -177.1408 -DE/DX = 0.0 ! ! D78 D(11,12,15,20) 66.128 -DE/DX = 0.0 ! ! D79 D(13,12,15,16) -177.0484 -DE/DX = 0.0 ! ! D80 D(13,12,15,19) 60.361 -DE/DX = 0.0 ! ! D81 D(13,12,15,20) -56.3702 -DE/DX = 0.0 ! ! D82 D(14,12,15,16) 66.4508 -DE/DX = 0.0 ! ! D83 D(14,12,15,19) -56.1398 -DE/DX = 0.0 ! ! D84 D(14,12,15,20) -172.871 -DE/DX = 0.0 ! ! D85 D(12,15,16,3) 55.0724 -DE/DX = 0.0 ! ! D86 D(12,15,16,17) -65.7871 -DE/DX = 0.0 ! ! D87 D(12,15,16,18) 177.483 -DE/DX = 0.0 ! ! D88 D(19,15,16,3) 177.8665 -DE/DX = 0.0 ! ! D89 D(19,15,16,17) 57.007 -DE/DX = 0.0 ! ! D90 D(19,15,16,18) -59.7229 -DE/DX = 0.0 ! ! D91 D(20,15,16,3) -65.6363 -DE/DX = 0.0 ! ! D92 D(20,15,16,17) 173.5042 -DE/DX = 0.0 ! ! D93 D(20,15,16,18) 56.7743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019344 0.013181 -0.003613 2 6 0 -0.010594 -0.009169 1.530995 3 6 0 1.417938 -0.008673 2.097024 4 6 0 2.226886 1.214411 1.576062 5 6 0 2.177056 1.269728 0.049836 6 6 0 0.780524 1.210928 -0.556527 7 1 0 0.874829 1.175148 -1.645807 8 1 0 0.256847 2.142885 -0.294312 9 8 0 3.180125 1.340860 -0.636650 10 1 0 1.694397 2.114479 1.933056 11 6 0 3.658166 1.232735 2.126907 12 6 0 3.669154 1.179114 3.660979 13 1 0 4.702756 1.145460 4.027813 14 1 0 3.227176 2.103703 4.061985 15 6 0 2.878882 -0.027557 4.189488 16 6 0 1.446862 -0.048736 3.634362 17 1 0 0.891931 0.819319 4.022655 18 1 0 0.914387 -0.941844 3.988348 19 1 0 2.856468 -0.018818 5.286626 20 1 0 3.393611 -0.954032 3.895259 21 1 0 4.205613 0.372897 1.718325 22 1 0 4.182655 2.123027 1.762969 23 1 0 1.926757 -0.915123 1.728327 24 1 0 -0.552098 0.868715 1.915576 25 1 0 -0.551954 -0.891973 1.895821 26 1 0 0.422576 -0.918277 -0.383509 27 1 0 -1.047537 0.048195 -0.383437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534795 0.000000 3 C 2.545375 1.536585 0.000000 4 C 2.997312 2.550588 1.556192 0.000000 5 C 2.530996 2.935170 2.530128 1.528041 0.000000 6 C 1.542758 2.544062 2.989156 2.576802 1.523625 7 H 2.201481 3.504091 3.962977 3.494287 2.140081 8 H 2.167124 2.834538 3.419916 2.870786 2.137298 9 O 3.521374 4.086802 3.521294 2.412622 1.217567 10 H 3.332124 2.752913 2.147345 1.105039 2.119689 11 C 4.421596 3.918831 2.561368 1.533730 2.551329 12 C 5.328569 4.414680 2.987435 2.535402 3.908315 13 H 6.311313 5.457374 3.981205 3.485078 4.713693 14 H 5.607073 4.620963 3.405370 2.823338 4.230320 15 C 5.097398 3.926448 2.552081 2.966071 4.394568 16 C 3.922813 2.559277 1.538132 2.537830 3.888491 17 H 4.206080 2.776565 2.161089 2.814963 4.199726 18 H 4.209474 2.786406 2.168289 3.491592 4.690124 19 H 6.021457 4.724924 3.499004 3.960494 5.435616 20 H 5.271145 4.251015 2.833838 3.382613 4.605692 21 H 4.576541 4.237625 2.839038 2.154935 2.775465 22 H 5.022854 4.709927 3.507050 2.164613 2.772250 23 H 2.765623 2.147795 1.102944 2.155964 2.766506 24 H 2.167730 1.100822 2.164203 2.820909 3.330177 25 H 2.170444 1.097958 2.168220 3.501579 3.940572 26 H 1.098740 2.163201 2.823326 3.412303 2.837843 27 H 1.096665 2.177978 3.497784 3.990181 3.475323 6 7 8 9 10 6 C 0.000000 7 H 1.093941 0.000000 8 H 1.100699 1.773403 0.000000 9 O 2.404452 2.521954 3.050573 0.000000 10 H 2.801712 3.789763 2.651137 3.067452 0.000000 11 C 3.934732 4.688673 4.273131 2.806681 2.161352 12 C 5.112000 5.997520 5.311969 4.328386 2.785729 13 H 6.033602 6.844258 6.280265 4.910580 3.791731 14 H 5.302245 6.242968 5.272733 4.760390 2.623331 15 C 5.334941 6.285968 5.629418 5.025427 3.329085 16 C 4.426546 5.450258 4.653366 4.814221 2.763189 17 H 4.597246 5.679645 4.559754 5.216987 2.586081 18 H 5.030728 6.018881 5.318748 5.633374 3.764804 19 H 6.321728 7.308289 6.525171 6.085941 4.140990 20 H 5.597649 6.448340 6.081339 5.084319 4.019120 21 H 4.196246 4.801574 4.772454 2.744902 3.063564 22 H 4.217402 4.843547 4.432242 2.715699 2.494079 23 H 3.324830 4.106162 4.028781 3.500501 3.045389 24 H 2.829184 3.848828 2.676099 4.546017 2.568847 25 H 3.494525 4.341870 3.828995 5.032631 3.753163 26 H 2.166004 2.486032 3.066942 3.573774 4.022638 27 H 2.173411 2.561073 2.469228 4.428118 4.141723 11 12 13 14 15 11 C 0.000000 12 C 1.535049 0.000000 13 H 2.170767 1.097284 0.000000 14 H 2.165379 1.100461 1.759754 0.000000 15 C 2.539658 1.536199 2.174540 2.163293 0.000000 16 C 2.967230 2.539076 3.490236 2.825840 1.535999 17 H 3.378880 2.823690 3.824759 2.665437 2.166334 18 H 3.965108 3.492045 4.325521 3.824888 2.176147 19 H 3.491838 2.176747 2.519709 2.478359 1.097402 20 H 2.824713 2.163590 2.477760 3.066796 1.099942 21 H 1.098161 2.170640 2.485505 3.073397 2.833235 22 H 1.095518 2.181077 2.521044 2.489737 3.494686 23 H 2.787461 3.340199 4.152085 4.031174 2.784175 24 H 4.231253 4.578400 5.670240 4.518316 4.212552 25 H 4.721536 5.022244 6.025653 5.286602 4.216486 26 H 4.625806 5.594391 6.483727 6.063049 5.266794 27 H 5.463388 6.315335 7.330006 6.500774 6.027781 16 17 18 19 20 16 C 0.000000 17 H 1.101017 0.000000 18 H 1.098398 1.761640 0.000000 19 H 2.172063 2.481834 2.511809 0.000000 20 H 2.162744 3.069105 2.481001 1.760412 0.000000 21 H 3.385214 4.060752 4.208766 3.834893 2.675654 22 H 3.962730 4.199369 5.002732 4.331563 3.825904 23 H 2.147999 3.056648 2.476550 3.785396 2.617016 24 H 2.791377 2.554885 3.118506 4.875450 4.776000 25 H 2.780079 3.088162 2.555643 4.886440 4.423697 26 H 4.236574 4.759602 4.399496 6.235647 5.209241 27 H 4.730130 4.875429 4.893038 6.884429 6.247839 21 22 23 24 25 21 H 0.000000 22 H 1.750851 0.000000 23 H 2.617686 3.784262 0.000000 24 H 4.787542 4.900457 3.059716 0.000000 25 H 4.926037 5.614660 2.484472 1.760799 0.000000 26 H 4.516216 5.291039 2.592763 3.070688 2.479063 27 H 5.667311 6.022200 3.772791 2.490818 2.514863 26 27 26 H 0.000000 27 H 1.759347 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.319134 -1.223875 -0.250042 2 6 0 -0.952031 -1.818291 0.115053 3 6 0 0.203671 -0.887307 -0.283338 4 6 0 0.041332 0.517426 0.366358 5 6 0 -1.339013 1.090491 0.048311 6 6 0 -2.512529 0.174404 0.372466 7 1 0 -3.433978 0.653797 0.029217 8 1 0 -2.572759 0.073884 1.466910 9 8 0 -1.493460 2.193904 -0.442703 10 1 0 0.063006 0.358869 1.459748 11 6 0 1.183795 1.464538 -0.021053 12 6 0 2.553238 0.857978 0.315229 13 1 0 3.353482 1.532652 -0.014101 14 1 0 2.653965 0.766348 1.407233 15 6 0 2.729877 -0.527217 -0.325037 16 6 0 1.583440 -1.474566 0.059030 17 1 0 1.624457 -1.677716 1.140364 18 1 0 1.705165 -2.443304 -0.444166 19 1 0 3.692731 -0.964056 -0.031144 20 1 0 2.757290 -0.419077 -1.419307 21 1 0 1.120880 1.673204 -1.097369 22 1 0 1.049746 2.429415 0.480149 23 1 0 0.161150 -0.746165 -1.376387 24 1 0 -0.908728 -2.004766 1.199102 25 1 0 -0.825340 -2.793691 -0.372857 26 1 0 -2.400761 -1.143534 -1.342795 27 1 0 -3.128509 -1.888578 0.075159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7288659 0.9451818 0.6544780 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13198 -10.26508 -10.19508 -10.19313 -10.19130 Alpha occ. eigenvalues -- -10.18880 -10.18766 -10.18294 -10.18032 -10.17861 Alpha occ. eigenvalues -- -10.17527 -1.03036 -0.84758 -0.80113 -0.75281 Alpha occ. eigenvalues -- -0.74138 -0.70336 -0.62337 -0.61499 -0.58054 Alpha occ. eigenvalues -- -0.55748 -0.52714 -0.47033 -0.46473 -0.46003 Alpha occ. eigenvalues -- -0.44492 -0.43895 -0.42273 -0.41257 -0.40176 Alpha occ. eigenvalues -- -0.39018 -0.36987 -0.36004 -0.35784 -0.34862 Alpha occ. eigenvalues -- -0.34285 -0.33549 -0.32650 -0.31918 -0.30189 Alpha occ. eigenvalues -- -0.29488 -0.23263 Alpha virt. eigenvalues -- -0.01000 0.08626 0.09202 0.09991 0.12206 Alpha virt. eigenvalues -- 0.13594 0.13910 0.15202 0.15643 0.16153 Alpha virt. eigenvalues -- 0.16630 0.17442 0.17767 0.18328 0.18839 Alpha virt. eigenvalues -- 0.19339 0.19826 0.20169 0.21043 0.22728 Alpha virt. eigenvalues -- 0.24812 0.25260 0.26673 0.27074 0.28138 Alpha virt. eigenvalues -- 0.29670 0.30420 0.35103 0.37330 0.50006 Alpha virt. eigenvalues -- 0.51047 0.51906 0.53385 0.54102 0.55059 Alpha virt. eigenvalues -- 0.56610 0.57890 0.60465 0.61119 0.62852 Alpha virt. eigenvalues -- 0.63536 0.65554 0.66299 0.67783 0.70076 Alpha virt. eigenvalues -- 0.70434 0.72547 0.72968 0.75491 0.77434 Alpha virt. eigenvalues -- 0.78004 0.79813 0.82551 0.83071 0.83308 Alpha virt. eigenvalues -- 0.85701 0.86357 0.87174 0.87782 0.88493 Alpha virt. eigenvalues -- 0.89640 0.90039 0.91439 0.92427 0.93165 Alpha virt. eigenvalues -- 0.93471 0.94259 0.95073 0.96217 0.96964 Alpha virt. eigenvalues -- 0.97341 1.00673 1.04267 1.10109 1.10916 Alpha virt. eigenvalues -- 1.12258 1.16644 1.19098 1.21833 1.23534 Alpha virt. eigenvalues -- 1.31364 1.33768 1.38660 1.40870 1.44760 Alpha virt. eigenvalues -- 1.47367 1.50342 1.55570 1.59738 1.65079 Alpha virt. eigenvalues -- 1.65714 1.70008 1.71706 1.72592 1.74907 Alpha virt. eigenvalues -- 1.75720 1.78916 1.81905 1.82218 1.85065 Alpha virt. eigenvalues -- 1.86759 1.87706 1.90740 1.92890 1.93155 Alpha virt. eigenvalues -- 1.95862 1.96615 1.97638 1.98696 1.99634 Alpha virt. eigenvalues -- 2.02512 2.02796 2.05745 2.07792 2.08725 Alpha virt. eigenvalues -- 2.10126 2.13633 2.20273 2.22426 2.26071 Alpha virt. eigenvalues -- 2.30056 2.30408 2.33127 2.35639 2.37386 Alpha virt. eigenvalues -- 2.39701 2.41039 2.42073 2.44684 2.48227 Alpha virt. eigenvalues -- 2.52099 2.57121 2.58699 2.59973 2.62622 Alpha virt. eigenvalues -- 2.64019 2.69045 2.73879 2.75500 2.78952 Alpha virt. eigenvalues -- 2.84435 2.86631 2.99005 3.05048 4.01099 Alpha virt. eigenvalues -- 4.12659 4.20409 4.24174 4.30374 4.33936 Alpha virt. eigenvalues -- 4.50435 4.55022 4.58652 4.61581 4.70139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022765 0.366950 -0.035838 -0.002349 -0.029781 0.342530 2 C 0.366950 5.049859 0.374772 -0.039686 -0.013251 -0.044444 3 C -0.035838 0.374772 4.947911 0.358261 -0.019577 -0.008607 4 C -0.002349 -0.039686 0.358261 5.315029 0.285596 -0.134441 5 C -0.029781 -0.013251 -0.019577 0.285596 4.516905 0.347951 6 C 0.342530 -0.044444 -0.008607 -0.134441 0.347951 5.283428 7 H -0.025481 0.004104 -0.000014 0.006725 -0.023582 0.342640 8 H -0.036041 -0.002963 -0.001219 0.003449 -0.030421 0.349513 9 O 0.001020 0.000138 0.000023 -0.093908 0.586284 -0.075265 10 H -0.001358 -0.004332 -0.045039 0.345047 -0.034634 0.001857 11 C 0.000017 0.004248 -0.035534 0.352931 -0.027267 0.006010 12 C -0.000014 0.000213 -0.013325 -0.034176 0.004408 -0.000071 13 H -0.000000 0.000006 0.000201 0.004317 -0.000078 0.000002 14 H 0.000000 -0.000030 -0.000978 -0.005960 -0.000072 -0.000000 15 C -0.000141 0.003764 -0.033480 -0.013060 -0.000038 -0.000017 16 C 0.004024 -0.037746 0.380750 -0.037706 0.002461 0.000005 17 H 0.000064 -0.005827 -0.040049 -0.007864 -0.000008 -0.000009 18 H 0.000023 -0.004178 -0.034027 0.005125 -0.000068 0.000006 19 H 0.000002 -0.000125 0.004412 0.000198 0.000007 -0.000000 20 H 0.000002 0.000004 -0.005716 -0.001111 -0.000039 0.000000 21 H -0.000055 0.000051 -0.006690 -0.041152 -0.004614 0.000268 22 H -0.000007 -0.000149 0.004430 -0.032854 -0.003024 0.000189 23 H -0.003905 -0.047207 0.369677 -0.053544 -0.003324 -0.000126 24 H -0.041270 0.368188 -0.040490 -0.006649 -0.001561 -0.003360 25 H -0.030959 0.361950 -0.031664 0.004899 0.000308 0.004609 26 H 0.375680 -0.038229 -0.005646 0.000019 -0.003007 -0.042553 27 H 0.367787 -0.029545 0.004379 -0.000269 0.003485 -0.029568 7 8 9 10 11 12 1 C -0.025481 -0.036041 0.001020 -0.001358 0.000017 -0.000014 2 C 0.004104 -0.002963 0.000138 -0.004332 0.004248 0.000213 3 C -0.000014 -0.001219 0.000023 -0.045039 -0.035534 -0.013325 4 C 0.006725 0.003449 -0.093908 0.345047 0.352931 -0.034176 5 C -0.023582 -0.030421 0.586284 -0.034634 -0.027267 0.004408 6 C 0.342640 0.349513 -0.075265 0.001857 0.006010 -0.000071 7 H 0.562391 -0.027212 0.005417 -0.000117 -0.000155 0.000001 8 H -0.027212 0.586914 0.001382 0.001675 -0.000103 -0.000004 9 O 0.005417 0.001382 8.008542 0.001368 0.006826 0.000633 10 H -0.000117 0.001675 0.001368 0.629988 -0.042255 -0.002804 11 C -0.000155 -0.000103 0.006826 -0.042255 5.016225 0.356538 12 C 0.000001 -0.000004 0.000633 -0.002804 0.356538 5.024392 13 H -0.000000 -0.000000 0.000002 -0.000050 -0.032881 0.370685 14 H 0.000000 -0.000001 -0.000004 0.005054 -0.038219 0.369079 15 C -0.000000 0.000001 -0.000012 -0.000727 -0.041656 0.380897 16 C 0.000010 -0.000018 -0.000057 -0.007670 -0.011707 -0.045564 17 H -0.000000 -0.000006 0.000000 0.005867 -0.000561 -0.004484 18 H -0.000000 0.000000 0.000001 -0.000021 -0.000039 0.004771 19 H 0.000000 -0.000000 0.000000 -0.000040 0.004596 -0.032524 20 H -0.000000 -0.000000 -0.000000 0.000177 -0.003929 -0.040598 21 H -0.000000 -0.000004 0.004208 0.006188 0.374915 -0.039730 22 H -0.000005 -0.000016 0.004646 -0.003906 0.370183 -0.032710 23 H -0.000039 0.000113 0.000538 0.007310 -0.004247 -0.000616 24 H -0.000029 0.004517 -0.000008 0.005705 0.000059 -0.000025 25 H -0.000144 -0.000038 0.000002 -0.000020 -0.000152 0.000000 26 H -0.003418 0.005769 0.000479 0.000109 -0.000036 -0.000001 27 H -0.002429 -0.006430 -0.000063 -0.000032 0.000009 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000141 0.004024 0.000064 0.000023 2 C 0.000006 -0.000030 0.003764 -0.037746 -0.005827 -0.004178 3 C 0.000201 -0.000978 -0.033480 0.380750 -0.040049 -0.034027 4 C 0.004317 -0.005960 -0.013060 -0.037706 -0.007864 0.005125 5 C -0.000078 -0.000072 -0.000038 0.002461 -0.000008 -0.000068 6 C 0.000002 -0.000000 -0.000017 0.000005 -0.000009 0.000006 7 H -0.000000 0.000000 -0.000000 0.000010 -0.000000 -0.000000 8 H -0.000000 -0.000001 0.000001 -0.000018 -0.000006 0.000000 9 O 0.000002 -0.000004 -0.000012 -0.000057 0.000000 0.000001 10 H -0.000050 0.005054 -0.000727 -0.007670 0.005867 -0.000021 11 C -0.032881 -0.038219 -0.041656 -0.011707 -0.000561 -0.000039 12 C 0.370685 0.369079 0.380897 -0.045564 -0.004484 0.004771 13 H 0.602027 -0.037126 -0.033058 0.004743 -0.000050 -0.000159 14 H -0.037126 0.620233 -0.041708 -0.004404 0.004827 -0.000050 15 C -0.033058 -0.041708 5.000590 0.375077 -0.039811 -0.031587 16 C 0.004743 -0.004404 0.375077 5.033840 0.366682 0.365119 17 H -0.000050 0.004827 -0.039811 0.366682 0.619307 -0.037096 18 H -0.000159 -0.000050 -0.031587 0.365119 -0.037096 0.607566 19 H -0.002246 -0.004438 0.367704 -0.031708 -0.004331 -0.002348 20 H -0.004389 0.006068 0.371564 -0.039870 0.005975 -0.004199 21 H -0.004053 0.005724 -0.004710 -0.000721 0.000147 -0.000022 22 H -0.002101 -0.004109 0.004639 0.000059 -0.000022 0.000013 23 H -0.000027 0.000157 -0.003454 -0.047172 0.006512 -0.004564 24 H -0.000000 -0.000008 0.000043 -0.005140 0.005357 -0.000282 25 H -0.000000 0.000001 0.000015 -0.003621 -0.000309 0.004979 26 H -0.000000 -0.000000 0.000002 0.000026 0.000005 -0.000002 27 H 0.000000 -0.000000 0.000001 -0.000143 0.000003 0.000002 19 20 21 22 23 24 1 C 0.000002 0.000002 -0.000055 -0.000007 -0.003905 -0.041270 2 C -0.000125 0.000004 0.000051 -0.000149 -0.047207 0.368188 3 C 0.004412 -0.005716 -0.006690 0.004430 0.369677 -0.040490 4 C 0.000198 -0.001111 -0.041152 -0.032854 -0.053544 -0.006649 5 C 0.000007 -0.000039 -0.004614 -0.003024 -0.003324 -0.001561 6 C -0.000000 0.000000 0.000268 0.000189 -0.000126 -0.003360 7 H 0.000000 -0.000000 -0.000000 -0.000005 -0.000039 -0.000029 8 H -0.000000 -0.000000 -0.000004 -0.000016 0.000113 0.004517 9 O 0.000000 -0.000000 0.004208 0.004646 0.000538 -0.000008 10 H -0.000040 0.000177 0.006188 -0.003906 0.007310 0.005705 11 C 0.004596 -0.003929 0.374915 0.370183 -0.004247 0.000059 12 C -0.032524 -0.040598 -0.039730 -0.032710 -0.000616 -0.000025 13 H -0.002246 -0.004389 -0.004053 -0.002101 -0.000027 -0.000000 14 H -0.004438 0.006068 0.005724 -0.004109 0.000157 -0.000008 15 C 0.367704 0.371564 -0.004710 0.004639 -0.003454 0.000043 16 C -0.031708 -0.039870 -0.000721 0.000059 -0.047172 -0.005140 17 H -0.004331 0.005975 0.000147 -0.000022 0.006512 0.005357 18 H -0.002348 -0.004199 -0.000022 0.000013 -0.004564 -0.000282 19 H 0.606222 -0.037039 -0.000052 -0.000151 -0.000051 0.000001 20 H -0.037039 0.612585 0.004613 -0.000050 0.005093 0.000005 21 H -0.000052 0.004613 0.592485 -0.033554 0.005471 0.000005 22 H -0.000151 -0.000050 -0.033554 0.582483 -0.000049 0.000001 23 H -0.000051 0.005093 0.005471 -0.000049 0.641868 0.006427 24 H 0.000001 0.000005 0.000005 0.000001 0.006427 0.614732 25 H -0.000003 -0.000001 0.000001 0.000003 -0.004368 -0.036526 26 H 0.000000 -0.000001 -0.000009 -0.000000 0.004923 0.005783 27 H -0.000000 0.000000 0.000000 0.000000 -0.000024 -0.004180 25 26 27 1 C -0.030959 0.375680 0.367787 2 C 0.361950 -0.038229 -0.029545 3 C -0.031664 -0.005646 0.004379 4 C 0.004899 0.000019 -0.000269 5 C 0.000308 -0.003007 0.003485 6 C 0.004609 -0.042553 -0.029568 7 H -0.000144 -0.003418 -0.002429 8 H -0.000038 0.005769 -0.006430 9 O 0.000002 0.000479 -0.000063 10 H -0.000020 0.000109 -0.000032 11 C -0.000152 -0.000036 0.000009 12 C 0.000000 -0.000001 0.000000 13 H -0.000000 -0.000000 0.000000 14 H 0.000001 -0.000000 -0.000000 15 C 0.000015 0.000002 0.000001 16 C -0.003621 0.000026 -0.000143 17 H -0.000309 0.000005 0.000003 18 H 0.004979 -0.000002 0.000002 19 H -0.000003 0.000000 -0.000000 20 H -0.000001 -0.000001 0.000000 21 H 0.000001 -0.000009 0.000000 22 H 0.000003 -0.000000 0.000000 23 H -0.004368 0.004923 -0.000024 24 H -0.036526 0.005783 -0.004180 25 H 0.600968 -0.004196 -0.002127 26 H -0.004196 0.596430 -0.036901 27 H -0.002127 -0.036901 0.593763 Mulliken charges: 1 1 C -0.273664 2 C -0.266535 3 C -0.086924 4 C -0.176867 5 C 0.446940 6 C -0.340547 7 H 0.161340 8 H 0.151144 9 O -0.452192 10 H 0.132660 11 C -0.253816 12 C -0.264971 13 H 0.134235 14 H 0.125964 15 C -0.260840 16 C -0.259549 17 H 0.125683 18 H 0.131037 19 H 0.131915 20 H 0.130856 21 H 0.141290 22 H 0.146061 23 H 0.124628 24 H 0.128703 25 H 0.136394 26 H 0.144775 27 H 0.142280 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013391 2 C -0.001437 3 C 0.037704 4 C -0.044208 5 C 0.446940 6 C -0.028063 9 O -0.452192 11 C 0.033535 12 C -0.004772 15 C 0.001932 16 C -0.002830 Electronic spatial extent (au): = 1829.6546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5512 Y= -2.6753 Z= 0.9328 Tot= 2.8864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.2750 YY= -74.7834 ZZ= -66.7599 XY= 4.7521 XZ= -1.6865 YZ= 2.3623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3311 YY= -5.1773 ZZ= 2.8463 XY= 4.7521 XZ= -1.6865 YZ= 2.3623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8887 YYY= -10.3716 ZZZ= -1.1038 XYY= 9.6807 XXY= -3.9409 XXZ= 1.8097 XZZ= -2.7544 YZZ= 2.2776 YYZ= 3.7411 XYZ= -3.4032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1480.5588 YYYY= -819.5170 ZZZZ= -163.9381 XXXY= -0.8651 XXXZ= -1.8075 YYYX= 20.3349 YYYZ= 12.9898 ZZZX= 1.0201 ZZZY= -3.8435 XXYY= -395.2032 XXZZ= -277.5748 YYZZ= -159.1360 XXYZ= 0.6324 YYXZ= -7.8497 ZZXY= -2.7921 N-N= 6.530607886249D+02 E-N=-2.386689589720D+03 KE= 4.614372461627D+02 B after Tr= -0.002057 0.013224 -0.004359 Rot= 0.999988 -0.003628 -0.000739 -0.003320 Ang= -0.57 deg. Final structure in terms of initial Z-matrix: 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 C,4,B10,3,A9,2,D8,0 C,11,B11,4,A10,3,D9,0 H,12,B12,11,A11,4,D10,0 H,12,B13,11,A12,4,D11,0 C,12,B14,11,A13,4,D12,0 C,3,B15,2,A14,1,D13,0 H,16,B16,3,A15,2,D14,0 H,16,B17,3,A16,2,D15,0 H,15,B18,16,A17,3,D16,0 H,15,B19,16,A18,3,D17,0 H,11,B20,4,A19,3,D18,0 H,11,B21,4,A20,3,D19,0 H,3,B22,2,A21,1,D20,0 H,2,B23,1,A22,6,D21,0 H,2,B24,1,A23,6,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.5347952 B2=1.53658536 B3=1.55619209 B4=1.52804078 B5=1.54275769 B6=1.09394086 B7=1.10069879 B8=1.21756743 B9=1.10503918 B10=1.53373049 B11=1.53504865 B12=1.09728431 B13=1.1004608 B14=1.53619916 B15=1.53813222 B16=1.10101657 B17=1.09839765 B18=1.09740206 B19=1.09994182 B20=1.0981609 B21=1.09551833 B22=1.10294432 B23=1.1008222 B24=1.09795828 B25=1.0987395 B26=1.09666465 A1=111.93897134 A2=111.11289563 A3=110.2349286 A4=111.51217795 A5=112.09656074 A6=108.98366831 A7=122.20709696 A8=106.35113944 A9=111.97849683 A10=111.41911873 A11=109.99337838 A12=109.38680578 A13=111.56603292 A14=112.68421979 A15=108.8124844 A16=109.52208373 A17=110.02264222 A18=109.14702667 A19=108.79793001 A20=109.70479917 A21=107.78714932 A22=109.56636106 A23=109.94599233 A24=109.33413331 A25=110.61656553 D1=56.48507551 D2=-53.32273874 D3=-55.62448114 D4=173.64478016 D5=-67.09197894 D6=127.61695712 D7=61.28113328 D8=-179.87363963 D9=-55.01571104 D10=177.33588733 D11=-66.14736793 D12=54.71316564 D13=-179.28155995 D14=-58.00290299 D15=57.97783976 D16=177.86652192 D17=-65.63628517 D18=66.3404975 D19=-178.23063934 D20=-60.58562161 D21=65.6312439 D22=-177.75191924 D23=64.99457449 D24=-178.00295538 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C10H16O1\BESSELMAN\02-Jan-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H16O trans-1-de calone\\0,1\C,-0.0193441419,0.013180917,-0.003612753\C,-0.0105941296,- 0.0091688301,1.5309947594\C,1.4179383497,-0.0086732159,2.0970241587\C, 2.226886137,1.2144112263,1.5760618287\C,2.1770557667,1.2697283215,0.04 9835903\C,0.7805243056,1.2109280198,-0.5565265136\H,0.8748292181,1.175 147919,-1.6458074616\H,0.2568469905,2.1428847349,-0.2943117605\O,3.180 1253182,1.3408600026,-0.6366495025\H,1.6943970908,2.1144789972,1.93305 62491\C,3.6581664814,1.2327345626,2.1269066638\C,3.6691538192,1.179114 4431,3.6609791922\H,4.7027558917,1.145459659,4.0278128865\H,3.22717593 33,2.103702763,4.0619853703\C,2.8788815936,-0.0275571428,4.1894877997\ C,1.446862109,-0.0487358136,3.6343624805\H,0.8919313345,0.8193186389,4 .0226546141\H,0.9143869145,-0.9418438856,3.9883476888\H,2.8564681677,- 0.0188179109,5.2866261408\H,3.3936113844,-0.954031543,3.8952592558\H,4 .20561264,0.3728965118,1.7183254637\H,4.1826550502,2.1230274252,1.7629 687929\H,1.9267567792,-0.9151234628,1.7283265525\H,-0.5520980295,0.868 7150182,1.9155763485\H,-0.5519544503,-0.8919728168,1.8958214409\H,0.42 25759429,-0.9182768678,-0.3835094927\H,-1.0475373291,0.0481951073,-0.3 834365757\\Version=ES64L-G16RevC.01\State=1-A\HF=-465.9452945\RMSD=5.2 34e-09\RMSF=2.192e-05\Dipole=-0.8865374,-0.1620608,0.6908909\Quadrupol e=0.1404082,2.2527248,-2.393133,-1.1744041,4.4832239,1.1828506\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 41 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 05:42:49 2021. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/556644/Gau-5640.chk" ------------------------ C10H16O trans-1-decalone ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0193441419,0.013180917,-0.003612753 C,0,-0.0105941296,-0.0091688301,1.5309947594 C,0,1.4179383497,-0.0086732159,2.0970241587 C,0,2.226886137,1.2144112263,1.5760618287 C,0,2.1770557667,1.2697283215,0.049835903 C,0,0.7805243056,1.2109280198,-0.5565265136 H,0,0.8748292181,1.175147919,-1.6458074616 H,0,0.2568469905,2.1428847349,-0.2943117605 O,0,3.1801253182,1.3408600026,-0.6366495025 H,0,1.6943970908,2.1144789972,1.9330562491 C,0,3.6581664814,1.2327345626,2.1269066638 C,0,3.6691538192,1.1791144431,3.6609791922 H,0,4.7027558917,1.145459659,4.0278128865 H,0,3.2271759333,2.103702763,4.0619853703 C,0,2.8788815936,-0.0275571428,4.1894877997 C,0,1.446862109,-0.0487358136,3.6343624805 H,0,0.8919313345,0.8193186389,4.0226546141 H,0,0.9143869145,-0.9418438856,3.9883476888 H,0,2.8564681677,-0.0188179109,5.2866261408 H,0,3.3936113844,-0.954031543,3.8952592558 H,0,4.20561264,0.3728965118,1.7183254637 H,0,4.1826550502,2.1230274252,1.7629687929 H,0,1.9267567792,-0.9151234628,1.7283265525 H,0,-0.5520980295,0.8687150182,1.9155763485 H,0,-0.5519544503,-0.8919728168,1.8958214409 H,0,0.4225759429,-0.9182768678,-0.3835094927 H,0,-1.0475373291,0.0481951073,-0.3834365757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5428 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5366 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.098 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5562 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.5381 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.1029 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.528 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.105 calculate D2E/DX2 analytically ! ! R13 R(4,11) 1.5337 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5236 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.2176 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.1007 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.535 calculate D2E/DX2 analytically ! ! R19 R(11,21) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0973 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.1005 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.5362 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.536 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.0974 calculate D2E/DX2 analytically ! ! R26 R(15,20) 1.0999 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.101 calculate D2E/DX2 analytically ! ! R28 R(16,18) 1.0984 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5122 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 109.3341 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 110.6166 calculate D2E/DX2 analytically ! ! A4 A(6,1,26) 109.0091 calculate D2E/DX2 analytically ! ! A5 A(6,1,27) 109.7052 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.5236 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.939 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 109.5664 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 109.946 calculate D2E/DX2 analytically ! ! A10 A(3,2,24) 109.1697 calculate D2E/DX2 analytically ! ! A11 A(3,2,25) 109.6484 calculate D2E/DX2 analytically ! ! A12 A(24,2,25) 106.4144 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1129 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 112.6842 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 107.7871 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 110.1995 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 107.1102 calculate D2E/DX2 analytically ! ! A18 A(16,3,23) 107.6999 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.2349 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 106.3511 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 111.9785 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 106.1096 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 112.8753 calculate D2E/DX2 analytically ! ! A24 A(10,4,11) 108.9005 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.2136 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 122.5746 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 122.2071 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.2569 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.0966 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 108.9837 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 108.5737 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 107.9748 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.8134 calculate D2E/DX2 analytically ! ! A34 A(4,11,12) 111.4191 calculate D2E/DX2 analytically ! ! A35 A(4,11,21) 108.7979 calculate D2E/DX2 analytically ! ! A36 A(4,11,22) 109.7048 calculate D2E/DX2 analytically ! ! A37 A(12,11,21) 109.932 calculate D2E/DX2 analytically ! ! A38 A(12,11,22) 110.9133 calculate D2E/DX2 analytically ! ! A39 A(21,11,22) 105.9046 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 109.9934 calculate D2E/DX2 analytically ! ! A41 A(11,12,14) 109.3868 calculate D2E/DX2 analytically ! ! A42 A(11,12,15) 111.566 calculate D2E/DX2 analytically ! ! A43 A(13,12,14) 106.3956 calculate D2E/DX2 analytically ! ! A44 A(13,12,15) 110.2105 calculate D2E/DX2 analytically ! ! A45 A(14,12,15) 109.1461 calculate D2E/DX2 analytically ! ! A46 A(12,15,16) 111.4754 calculate D2E/DX2 analytically ! ! A47 A(12,15,19) 110.3776 calculate D2E/DX2 analytically ! ! A48 A(12,15,20) 109.1991 calculate D2E/DX2 analytically ! ! A49 A(16,15,19) 110.0226 calculate D2E/DX2 analytically ! ! A50 A(16,15,20) 109.147 calculate D2E/DX2 analytically ! ! A51 A(19,15,20) 106.4809 calculate D2E/DX2 analytically ! ! A52 A(3,16,15) 112.2344 calculate D2E/DX2 analytically ! ! A53 A(3,16,17) 108.8125 calculate D2E/DX2 analytically ! ! A54 A(3,16,18) 109.5221 calculate D2E/DX2 analytically ! ! A55 A(15,16,17) 109.364 calculate D2E/DX2 analytically ! ! A56 A(15,16,18) 110.2854 calculate D2E/DX2 analytically ! ! A57 A(17,16,18) 106.4434 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.6245 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,24) 65.6312 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,25) -177.7519 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 64.9946 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,24) -173.7497 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,25) -57.1329 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -178.003 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,24) -56.7472 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,25) 59.8696 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.8548 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 173.6448 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -67.092 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) -68.9544 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) 52.8355 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,8) 172.0988 calculate D2E/DX2 analytically ! ! D16 D(27,1,6,5) 174.7557 calculate D2E/DX2 analytically ! ! D17 D(27,1,6,7) -63.4543 calculate D2E/DX2 analytically ! ! D18 D(27,1,6,8) 55.8089 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 56.4851 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -179.2816 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,23) -60.5856 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,4) -64.9993 calculate D2E/DX2 analytically ! ! D23 D(24,2,3,16) 59.234 calculate D2E/DX2 analytically ! ! D24 D(24,2,3,23) 177.93 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,4) 178.7825 calculate D2E/DX2 analytically ! ! D26 D(25,2,3,16) -56.9841 calculate D2E/DX2 analytically ! ! D27 D(25,2,3,23) 61.7118 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -53.3227 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 61.2811 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -179.8736 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) -178.9534 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,10) -64.3495 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,11) 54.4957 calculate D2E/DX2 analytically ! ! D34 D(23,3,4,5) 64.1606 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,10) 178.7645 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,11) -62.3903 calculate D2E/DX2 analytically ! ! D37 D(2,3,16,15) -179.1799 calculate D2E/DX2 analytically ! ! D38 D(2,3,16,17) -58.0029 calculate D2E/DX2 analytically ! ! D39 D(2,3,16,18) 57.9778 calculate D2E/DX2 analytically ! ! D40 D(4,3,16,15) -54.4452 calculate D2E/DX2 analytically ! ! D41 D(4,3,16,17) 66.7318 calculate D2E/DX2 analytically ! ! D42 D(4,3,16,18) -177.2875 calculate D2E/DX2 analytically ! ! D43 D(23,3,16,15) 62.0733 calculate D2E/DX2 analytically ! ! D44 D(23,3,16,17) -176.7498 calculate D2E/DX2 analytically ! ! D45 D(23,3,16,18) -60.769 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 52.1474 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -127.0773 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,6) -62.6095 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,9) 118.1658 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,6) 178.1944 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,9) -1.0303 calculate D2E/DX2 analytically ! ! D52 D(3,4,11,12) -55.0157 calculate D2E/DX2 analytically ! ! D53 D(3,4,11,21) 66.3405 calculate D2E/DX2 analytically ! ! D54 D(3,4,11,22) -178.2306 calculate D2E/DX2 analytically ! ! D55 D(5,4,11,12) 179.8782 calculate D2E/DX2 analytically ! ! D56 D(5,4,11,21) -58.7656 calculate D2E/DX2 analytically ! ! D57 D(5,4,11,22) 56.6633 calculate D2E/DX2 analytically ! ! D58 D(10,4,11,12) 62.3115 calculate D2E/DX2 analytically ! ! D59 D(10,4,11,21) -176.3323 calculate D2E/DX2 analytically ! ! D60 D(10,4,11,22) -60.9034 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,1) -51.6109 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,7) -175.4269 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,8) 67.938 calculate D2E/DX2 analytically ! ! D64 D(9,5,6,1) 127.617 calculate D2E/DX2 analytically ! ! D65 D(9,5,6,7) 3.8009 calculate D2E/DX2 analytically ! ! D66 D(9,5,6,8) -112.8341 calculate D2E/DX2 analytically ! ! D67 D(4,11,12,13) 177.3359 calculate D2E/DX2 analytically ! ! D68 D(4,11,12,14) -66.1474 calculate D2E/DX2 analytically ! ! D69 D(4,11,12,15) 54.7132 calculate D2E/DX2 analytically ! ! D70 D(21,11,12,13) 56.6424 calculate D2E/DX2 analytically ! ! D71 D(21,11,12,14) 173.1592 calculate D2E/DX2 analytically ! ! D72 D(21,11,12,15) -65.9803 calculate D2E/DX2 analytically ! ! D73 D(22,11,12,13) -60.1414 calculate D2E/DX2 analytically ! ! D74 D(22,11,12,14) 56.3754 calculate D2E/DX2 analytically ! ! D75 D(22,11,12,15) 177.2359 calculate D2E/DX2 analytically ! ! D76 D(11,12,15,16) -54.5502 calculate D2E/DX2 analytically ! ! D77 D(11,12,15,19) -177.1408 calculate D2E/DX2 analytically ! ! D78 D(11,12,15,20) 66.128 calculate D2E/DX2 analytically ! ! D79 D(13,12,15,16) -177.0484 calculate D2E/DX2 analytically ! ! D80 D(13,12,15,19) 60.361 calculate D2E/DX2 analytically ! ! D81 D(13,12,15,20) -56.3702 calculate D2E/DX2 analytically ! ! D82 D(14,12,15,16) 66.4508 calculate D2E/DX2 analytically ! ! D83 D(14,12,15,19) -56.1398 calculate D2E/DX2 analytically ! ! D84 D(14,12,15,20) -172.871 calculate D2E/DX2 analytically ! ! D85 D(12,15,16,3) 55.0724 calculate D2E/DX2 analytically ! ! D86 D(12,15,16,17) -65.7871 calculate D2E/DX2 analytically ! ! D87 D(12,15,16,18) 177.483 calculate D2E/DX2 analytically ! ! D88 D(19,15,16,3) 177.8665 calculate D2E/DX2 analytically ! ! D89 D(19,15,16,17) 57.007 calculate D2E/DX2 analytically ! ! D90 D(19,15,16,18) -59.7229 calculate D2E/DX2 analytically ! ! D91 D(20,15,16,3) -65.6363 calculate D2E/DX2 analytically ! ! D92 D(20,15,16,17) 173.5042 calculate D2E/DX2 analytically ! ! D93 D(20,15,16,18) 56.7743 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019344 0.013181 -0.003613 2 6 0 -0.010594 -0.009169 1.530995 3 6 0 1.417938 -0.008673 2.097024 4 6 0 2.226886 1.214411 1.576062 5 6 0 2.177056 1.269728 0.049836 6 6 0 0.780524 1.210928 -0.556527 7 1 0 0.874829 1.175148 -1.645807 8 1 0 0.256847 2.142885 -0.294312 9 8 0 3.180125 1.340860 -0.636650 10 1 0 1.694397 2.114479 1.933056 11 6 0 3.658166 1.232735 2.126907 12 6 0 3.669154 1.179114 3.660979 13 1 0 4.702756 1.145460 4.027813 14 1 0 3.227176 2.103703 4.061985 15 6 0 2.878882 -0.027557 4.189488 16 6 0 1.446862 -0.048736 3.634362 17 1 0 0.891931 0.819319 4.022655 18 1 0 0.914387 -0.941844 3.988348 19 1 0 2.856468 -0.018818 5.286626 20 1 0 3.393611 -0.954032 3.895259 21 1 0 4.205613 0.372897 1.718325 22 1 0 4.182655 2.123027 1.762969 23 1 0 1.926757 -0.915123 1.728327 24 1 0 -0.552098 0.868715 1.915576 25 1 0 -0.551954 -0.891973 1.895821 26 1 0 0.422576 -0.918277 -0.383509 27 1 0 -1.047537 0.048195 -0.383437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534795 0.000000 3 C 2.545375 1.536585 0.000000 4 C 2.997312 2.550588 1.556192 0.000000 5 C 2.530996 2.935170 2.530128 1.528041 0.000000 6 C 1.542758 2.544062 2.989156 2.576802 1.523625 7 H 2.201481 3.504091 3.962977 3.494287 2.140081 8 H 2.167124 2.834538 3.419916 2.870786 2.137298 9 O 3.521374 4.086802 3.521294 2.412622 1.217567 10 H 3.332124 2.752913 2.147345 1.105039 2.119689 11 C 4.421596 3.918831 2.561368 1.533730 2.551329 12 C 5.328569 4.414680 2.987435 2.535402 3.908315 13 H 6.311313 5.457374 3.981205 3.485078 4.713693 14 H 5.607073 4.620963 3.405370 2.823338 4.230320 15 C 5.097398 3.926448 2.552081 2.966071 4.394568 16 C 3.922813 2.559277 1.538132 2.537830 3.888491 17 H 4.206080 2.776565 2.161089 2.814963 4.199726 18 H 4.209474 2.786406 2.168289 3.491592 4.690124 19 H 6.021457 4.724924 3.499004 3.960494 5.435616 20 H 5.271145 4.251015 2.833838 3.382613 4.605692 21 H 4.576541 4.237625 2.839038 2.154935 2.775465 22 H 5.022854 4.709927 3.507050 2.164613 2.772250 23 H 2.765623 2.147795 1.102944 2.155964 2.766506 24 H 2.167730 1.100822 2.164203 2.820909 3.330177 25 H 2.170444 1.097958 2.168220 3.501579 3.940572 26 H 1.098740 2.163201 2.823326 3.412303 2.837843 27 H 1.096665 2.177978 3.497784 3.990181 3.475323 6 7 8 9 10 6 C 0.000000 7 H 1.093941 0.000000 8 H 1.100699 1.773403 0.000000 9 O 2.404452 2.521954 3.050573 0.000000 10 H 2.801712 3.789763 2.651137 3.067452 0.000000 11 C 3.934732 4.688673 4.273131 2.806681 2.161352 12 C 5.112000 5.997520 5.311969 4.328386 2.785729 13 H 6.033602 6.844258 6.280265 4.910580 3.791731 14 H 5.302245 6.242968 5.272733 4.760390 2.623331 15 C 5.334941 6.285968 5.629418 5.025427 3.329085 16 C 4.426546 5.450258 4.653366 4.814221 2.763189 17 H 4.597246 5.679645 4.559754 5.216987 2.586081 18 H 5.030728 6.018881 5.318748 5.633374 3.764804 19 H 6.321728 7.308289 6.525171 6.085941 4.140990 20 H 5.597649 6.448340 6.081339 5.084319 4.019120 21 H 4.196246 4.801574 4.772454 2.744902 3.063564 22 H 4.217402 4.843547 4.432242 2.715699 2.494079 23 H 3.324830 4.106162 4.028781 3.500501 3.045389 24 H 2.829184 3.848828 2.676099 4.546017 2.568847 25 H 3.494525 4.341870 3.828995 5.032631 3.753163 26 H 2.166004 2.486032 3.066942 3.573774 4.022638 27 H 2.173411 2.561073 2.469228 4.428118 4.141723 11 12 13 14 15 11 C 0.000000 12 C 1.535049 0.000000 13 H 2.170767 1.097284 0.000000 14 H 2.165379 1.100461 1.759754 0.000000 15 C 2.539658 1.536199 2.174540 2.163293 0.000000 16 C 2.967230 2.539076 3.490236 2.825840 1.535999 17 H 3.378880 2.823690 3.824759 2.665437 2.166334 18 H 3.965108 3.492045 4.325521 3.824888 2.176147 19 H 3.491838 2.176747 2.519709 2.478359 1.097402 20 H 2.824713 2.163590 2.477760 3.066796 1.099942 21 H 1.098161 2.170640 2.485505 3.073397 2.833235 22 H 1.095518 2.181077 2.521044 2.489737 3.494686 23 H 2.787461 3.340199 4.152085 4.031174 2.784175 24 H 4.231253 4.578400 5.670240 4.518316 4.212552 25 H 4.721536 5.022244 6.025653 5.286602 4.216486 26 H 4.625806 5.594391 6.483727 6.063049 5.266794 27 H 5.463388 6.315335 7.330006 6.500774 6.027781 16 17 18 19 20 16 C 0.000000 17 H 1.101017 0.000000 18 H 1.098398 1.761640 0.000000 19 H 2.172063 2.481834 2.511809 0.000000 20 H 2.162744 3.069105 2.481001 1.760412 0.000000 21 H 3.385214 4.060752 4.208766 3.834893 2.675654 22 H 3.962730 4.199369 5.002732 4.331563 3.825904 23 H 2.147999 3.056648 2.476550 3.785396 2.617016 24 H 2.791377 2.554885 3.118506 4.875450 4.776000 25 H 2.780079 3.088162 2.555643 4.886440 4.423697 26 H 4.236574 4.759602 4.399496 6.235647 5.209241 27 H 4.730130 4.875429 4.893038 6.884429 6.247839 21 22 23 24 25 21 H 0.000000 22 H 1.750851 0.000000 23 H 2.617686 3.784262 0.000000 24 H 4.787542 4.900457 3.059716 0.000000 25 H 4.926037 5.614660 2.484472 1.760799 0.000000 26 H 4.516216 5.291039 2.592763 3.070688 2.479063 27 H 5.667311 6.022200 3.772791 2.490818 2.514863 26 27 26 H 0.000000 27 H 1.759347 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -2.319134 -1.223875 -0.250042 2 6 0 -0.952031 -1.818291 0.115053 3 6 0 0.203671 -0.887307 -0.283338 4 6 0 0.041332 0.517426 0.366358 5 6 0 -1.339013 1.090491 0.048311 6 6 0 -2.512529 0.174404 0.372466 7 1 0 -3.433978 0.653797 0.029217 8 1 0 -2.572759 0.073884 1.466910 9 8 0 -1.493460 2.193904 -0.442703 10 1 0 0.063006 0.358869 1.459748 11 6 0 1.183795 1.464538 -0.021053 12 6 0 2.553238 0.857978 0.315229 13 1 0 3.353482 1.532652 -0.014101 14 1 0 2.653965 0.766348 1.407233 15 6 0 2.729877 -0.527217 -0.325037 16 6 0 1.583440 -1.474566 0.059030 17 1 0 1.624457 -1.677716 1.140364 18 1 0 1.705165 -2.443304 -0.444166 19 1 0 3.692731 -0.964056 -0.031144 20 1 0 2.757290 -0.419077 -1.419307 21 1 0 1.120880 1.673204 -1.097369 22 1 0 1.049746 2.429415 0.480149 23 1 0 0.161150 -0.746165 -1.376387 24 1 0 -0.908728 -2.004766 1.199102 25 1 0 -0.825340 -2.793691 -0.372857 26 1 0 -2.400761 -1.143534 -1.342795 27 1 0 -3.128509 -1.888578 0.075159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7288659 0.9451818 0.6544780 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 653.0607886249 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 2.36D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Initial guess from the checkpoint file: "/scratch/webmo-13362/556644/Gau-5640.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) = -465.945294540 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 197 NOA= 42 NOB= 42 NVA= 155 NVB= 155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=202504530. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.75D-15 1.19D-09 XBig12= 7.37D+01 2.75D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.75D-15 1.19D-09 XBig12= 9.99D+00 7.47D-01. 81 vectors produced by pass 2 Test12= 7.75D-15 1.19D-09 XBig12= 5.78D-02 2.17D-02. 81 vectors produced by pass 3 Test12= 7.75D-15 1.19D-09 XBig12= 1.50D-04 1.23D-03. 81 vectors produced by pass 4 Test12= 7.75D-15 1.19D-09 XBig12= 1.52D-07 4.15D-05. 42 vectors produced by pass 5 Test12= 7.75D-15 1.19D-09 XBig12= 9.71D-11 9.83D-07. 4 vectors produced by pass 6 Test12= 7.75D-15 1.19D-09 XBig12= 6.04D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 451 with 84 vectors. Isotropic polarizability for W= 0.000000 100.70 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13198 -10.26508 -10.19508 -10.19313 -10.19130 Alpha occ. eigenvalues -- -10.18880 -10.18766 -10.18294 -10.18032 -10.17861 Alpha occ. eigenvalues -- -10.17527 -1.03036 -0.84758 -0.80113 -0.75281 Alpha occ. eigenvalues -- -0.74138 -0.70336 -0.62337 -0.61499 -0.58054 Alpha occ. eigenvalues -- -0.55748 -0.52714 -0.47033 -0.46473 -0.46003 Alpha occ. eigenvalues -- -0.44492 -0.43895 -0.42273 -0.41257 -0.40176 Alpha occ. eigenvalues -- -0.39018 -0.36987 -0.36004 -0.35784 -0.34862 Alpha occ. eigenvalues -- -0.34285 -0.33549 -0.32650 -0.31918 -0.30189 Alpha occ. eigenvalues -- -0.29488 -0.23263 Alpha virt. eigenvalues -- -0.01000 0.08626 0.09202 0.09991 0.12206 Alpha virt. eigenvalues -- 0.13594 0.13910 0.15202 0.15643 0.16153 Alpha virt. eigenvalues -- 0.16630 0.17442 0.17767 0.18328 0.18839 Alpha virt. eigenvalues -- 0.19339 0.19826 0.20169 0.21043 0.22728 Alpha virt. eigenvalues -- 0.24812 0.25260 0.26673 0.27074 0.28138 Alpha virt. eigenvalues -- 0.29670 0.30420 0.35103 0.37330 0.50006 Alpha virt. eigenvalues -- 0.51047 0.51906 0.53385 0.54102 0.55059 Alpha virt. eigenvalues -- 0.56610 0.57890 0.60465 0.61119 0.62852 Alpha virt. eigenvalues -- 0.63536 0.65554 0.66299 0.67783 0.70076 Alpha virt. eigenvalues -- 0.70434 0.72547 0.72968 0.75491 0.77434 Alpha virt. eigenvalues -- 0.78004 0.79813 0.82551 0.83071 0.83308 Alpha virt. eigenvalues -- 0.85701 0.86357 0.87174 0.87782 0.88493 Alpha virt. eigenvalues -- 0.89640 0.90039 0.91439 0.92427 0.93165 Alpha virt. eigenvalues -- 0.93471 0.94259 0.95073 0.96217 0.96964 Alpha virt. eigenvalues -- 0.97341 1.00673 1.04267 1.10109 1.10916 Alpha virt. eigenvalues -- 1.12258 1.16644 1.19098 1.21833 1.23534 Alpha virt. eigenvalues -- 1.31364 1.33768 1.38660 1.40870 1.44760 Alpha virt. eigenvalues -- 1.47367 1.50342 1.55570 1.59738 1.65079 Alpha virt. eigenvalues -- 1.65714 1.70008 1.71706 1.72592 1.74907 Alpha virt. eigenvalues -- 1.75720 1.78916 1.81905 1.82218 1.85065 Alpha virt. eigenvalues -- 1.86759 1.87706 1.90740 1.92890 1.93155 Alpha virt. eigenvalues -- 1.95862 1.96615 1.97638 1.98696 1.99634 Alpha virt. eigenvalues -- 2.02512 2.02796 2.05745 2.07792 2.08725 Alpha virt. eigenvalues -- 2.10126 2.13633 2.20273 2.22426 2.26071 Alpha virt. eigenvalues -- 2.30056 2.30408 2.33127 2.35639 2.37386 Alpha virt. eigenvalues -- 2.39701 2.41039 2.42073 2.44684 2.48227 Alpha virt. eigenvalues -- 2.52099 2.57121 2.58699 2.59973 2.62622 Alpha virt. eigenvalues -- 2.64019 2.69045 2.73879 2.75500 2.78952 Alpha virt. eigenvalues -- 2.84435 2.86631 2.99005 3.05048 4.01099 Alpha virt. eigenvalues -- 4.12659 4.20409 4.24174 4.30374 4.33936 Alpha virt. eigenvalues -- 4.50435 4.55022 4.58652 4.61581 4.70139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022765 0.366950 -0.035838 -0.002349 -0.029781 0.342530 2 C 0.366950 5.049860 0.374772 -0.039686 -0.013251 -0.044444 3 C -0.035838 0.374772 4.947911 0.358261 -0.019577 -0.008607 4 C -0.002349 -0.039686 0.358261 5.315029 0.285596 -0.134441 5 C -0.029781 -0.013251 -0.019577 0.285596 4.516904 0.347951 6 C 0.342530 -0.044444 -0.008607 -0.134441 0.347951 5.283429 7 H -0.025481 0.004104 -0.000014 0.006725 -0.023582 0.342640 8 H -0.036041 -0.002963 -0.001219 0.003449 -0.030421 0.349512 9 O 0.001020 0.000138 0.000023 -0.093908 0.586284 -0.075265 10 H -0.001358 -0.004332 -0.045039 0.345047 -0.034634 0.001857 11 C 0.000017 0.004248 -0.035534 0.352931 -0.027267 0.006010 12 C -0.000014 0.000213 -0.013325 -0.034176 0.004408 -0.000071 13 H -0.000000 0.000006 0.000201 0.004317 -0.000078 0.000002 14 H 0.000000 -0.000030 -0.000978 -0.005960 -0.000072 -0.000000 15 C -0.000141 0.003764 -0.033480 -0.013060 -0.000038 -0.000017 16 C 0.004024 -0.037746 0.380750 -0.037706 0.002461 0.000005 17 H 0.000064 -0.005827 -0.040049 -0.007864 -0.000008 -0.000009 18 H 0.000023 -0.004178 -0.034027 0.005125 -0.000068 0.000006 19 H 0.000002 -0.000125 0.004412 0.000198 0.000007 -0.000000 20 H 0.000002 0.000004 -0.005716 -0.001111 -0.000039 0.000000 21 H -0.000055 0.000051 -0.006690 -0.041152 -0.004614 0.000268 22 H -0.000007 -0.000149 0.004430 -0.032854 -0.003024 0.000189 23 H -0.003905 -0.047207 0.369677 -0.053544 -0.003324 -0.000126 24 H -0.041270 0.368188 -0.040490 -0.006649 -0.001561 -0.003360 25 H -0.030959 0.361950 -0.031664 0.004899 0.000308 0.004609 26 H 0.375680 -0.038229 -0.005646 0.000019 -0.003007 -0.042553 27 H 0.367787 -0.029544 0.004379 -0.000269 0.003485 -0.029568 7 8 9 10 11 12 1 C -0.025481 -0.036041 0.001020 -0.001358 0.000017 -0.000014 2 C 0.004104 -0.002963 0.000138 -0.004332 0.004248 0.000213 3 C -0.000014 -0.001219 0.000023 -0.045039 -0.035534 -0.013325 4 C 0.006725 0.003449 -0.093908 0.345047 0.352931 -0.034176 5 C -0.023582 -0.030421 0.586284 -0.034634 -0.027267 0.004408 6 C 0.342640 0.349512 -0.075265 0.001857 0.006010 -0.000071 7 H 0.562391 -0.027212 0.005417 -0.000117 -0.000155 0.000001 8 H -0.027212 0.586914 0.001382 0.001675 -0.000103 -0.000004 9 O 0.005417 0.001382 8.008542 0.001368 0.006826 0.000633 10 H -0.000117 0.001675 0.001368 0.629988 -0.042255 -0.002804 11 C -0.000155 -0.000103 0.006826 -0.042255 5.016225 0.356538 12 C 0.000001 -0.000004 0.000633 -0.002804 0.356538 5.024392 13 H -0.000000 -0.000000 0.000002 -0.000050 -0.032881 0.370685 14 H 0.000000 -0.000001 -0.000004 0.005054 -0.038219 0.369079 15 C -0.000000 0.000001 -0.000012 -0.000727 -0.041656 0.380897 16 C 0.000010 -0.000018 -0.000057 -0.007670 -0.011707 -0.045564 17 H -0.000000 -0.000006 0.000000 0.005867 -0.000561 -0.004484 18 H -0.000000 0.000000 0.000001 -0.000021 -0.000039 0.004771 19 H 0.000000 -0.000000 0.000000 -0.000040 0.004596 -0.032524 20 H -0.000000 -0.000000 -0.000000 0.000177 -0.003929 -0.040598 21 H -0.000000 -0.000004 0.004208 0.006188 0.374915 -0.039730 22 H -0.000005 -0.000016 0.004646 -0.003906 0.370183 -0.032710 23 H -0.000039 0.000113 0.000538 0.007310 -0.004247 -0.000616 24 H -0.000029 0.004517 -0.000008 0.005705 0.000059 -0.000025 25 H -0.000144 -0.000038 0.000002 -0.000020 -0.000152 0.000000 26 H -0.003418 0.005769 0.000479 0.000109 -0.000036 -0.000001 27 H -0.002429 -0.006430 -0.000063 -0.000032 0.000009 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000141 0.004024 0.000064 0.000023 2 C 0.000006 -0.000030 0.003764 -0.037746 -0.005827 -0.004178 3 C 0.000201 -0.000978 -0.033480 0.380750 -0.040049 -0.034027 4 C 0.004317 -0.005960 -0.013060 -0.037706 -0.007864 0.005125 5 C -0.000078 -0.000072 -0.000038 0.002461 -0.000008 -0.000068 6 C 0.000002 -0.000000 -0.000017 0.000005 -0.000009 0.000006 7 H -0.000000 0.000000 -0.000000 0.000010 -0.000000 -0.000000 8 H -0.000000 -0.000001 0.000001 -0.000018 -0.000006 0.000000 9 O 0.000002 -0.000004 -0.000012 -0.000057 0.000000 0.000001 10 H -0.000050 0.005054 -0.000727 -0.007670 0.005867 -0.000021 11 C -0.032881 -0.038219 -0.041656 -0.011707 -0.000561 -0.000039 12 C 0.370685 0.369079 0.380897 -0.045564 -0.004484 0.004771 13 H 0.602027 -0.037126 -0.033058 0.004743 -0.000050 -0.000159 14 H -0.037126 0.620233 -0.041708 -0.004404 0.004827 -0.000050 15 C -0.033058 -0.041708 5.000589 0.375077 -0.039811 -0.031587 16 C 0.004743 -0.004404 0.375077 5.033840 0.366682 0.365119 17 H -0.000050 0.004827 -0.039811 0.366682 0.619307 -0.037096 18 H -0.000159 -0.000050 -0.031587 0.365119 -0.037096 0.607566 19 H -0.002246 -0.004438 0.367704 -0.031708 -0.004331 -0.002348 20 H -0.004389 0.006068 0.371564 -0.039870 0.005975 -0.004199 21 H -0.004053 0.005724 -0.004710 -0.000721 0.000147 -0.000022 22 H -0.002101 -0.004109 0.004639 0.000059 -0.000022 0.000013 23 H -0.000027 0.000157 -0.003454 -0.047172 0.006512 -0.004564 24 H -0.000000 -0.000008 0.000043 -0.005140 0.005357 -0.000282 25 H -0.000000 0.000001 0.000015 -0.003621 -0.000309 0.004979 26 H -0.000000 -0.000000 0.000002 0.000026 0.000005 -0.000002 27 H 0.000000 -0.000000 0.000001 -0.000143 0.000003 0.000002 19 20 21 22 23 24 1 C 0.000002 0.000002 -0.000055 -0.000007 -0.003905 -0.041270 2 C -0.000125 0.000004 0.000051 -0.000149 -0.047207 0.368188 3 C 0.004412 -0.005716 -0.006690 0.004430 0.369677 -0.040490 4 C 0.000198 -0.001111 -0.041152 -0.032854 -0.053544 -0.006649 5 C 0.000007 -0.000039 -0.004614 -0.003024 -0.003324 -0.001561 6 C -0.000000 0.000000 0.000268 0.000189 -0.000126 -0.003360 7 H 0.000000 -0.000000 -0.000000 -0.000005 -0.000039 -0.000029 8 H -0.000000 -0.000000 -0.000004 -0.000016 0.000113 0.004517 9 O 0.000000 -0.000000 0.004208 0.004646 0.000538 -0.000008 10 H -0.000040 0.000177 0.006188 -0.003906 0.007310 0.005705 11 C 0.004596 -0.003929 0.374915 0.370183 -0.004247 0.000059 12 C -0.032524 -0.040598 -0.039730 -0.032710 -0.000616 -0.000025 13 H -0.002246 -0.004389 -0.004053 -0.002101 -0.000027 -0.000000 14 H -0.004438 0.006068 0.005724 -0.004109 0.000157 -0.000008 15 C 0.367704 0.371564 -0.004710 0.004639 -0.003454 0.000043 16 C -0.031708 -0.039870 -0.000721 0.000059 -0.047172 -0.005140 17 H -0.004331 0.005975 0.000147 -0.000022 0.006512 0.005357 18 H -0.002348 -0.004199 -0.000022 0.000013 -0.004564 -0.000282 19 H 0.606223 -0.037039 -0.000052 -0.000151 -0.000051 0.000001 20 H -0.037039 0.612585 0.004613 -0.000050 0.005093 0.000005 21 H -0.000052 0.004613 0.592485 -0.033554 0.005471 0.000005 22 H -0.000151 -0.000050 -0.033554 0.582484 -0.000049 0.000001 23 H -0.000051 0.005093 0.005471 -0.000049 0.641868 0.006427 24 H 0.000001 0.000005 0.000005 0.000001 0.006427 0.614732 25 H -0.000003 -0.000001 0.000001 0.000003 -0.004368 -0.036526 26 H 0.000000 -0.000001 -0.000009 -0.000000 0.004923 0.005783 27 H -0.000000 0.000000 0.000000 0.000000 -0.000024 -0.004180 25 26 27 1 C -0.030959 0.375680 0.367787 2 C 0.361950 -0.038229 -0.029544 3 C -0.031664 -0.005646 0.004379 4 C 0.004899 0.000019 -0.000269 5 C 0.000308 -0.003007 0.003485 6 C 0.004609 -0.042553 -0.029568 7 H -0.000144 -0.003418 -0.002429 8 H -0.000038 0.005769 -0.006430 9 O 0.000002 0.000479 -0.000063 10 H -0.000020 0.000109 -0.000032 11 C -0.000152 -0.000036 0.000009 12 C 0.000000 -0.000001 0.000000 13 H -0.000000 -0.000000 0.000000 14 H 0.000001 -0.000000 -0.000000 15 C 0.000015 0.000002 0.000001 16 C -0.003621 0.000026 -0.000143 17 H -0.000309 0.000005 0.000003 18 H 0.004979 -0.000002 0.000002 19 H -0.000003 0.000000 -0.000000 20 H -0.000001 -0.000001 0.000000 21 H 0.000001 -0.000009 0.000000 22 H 0.000003 -0.000000 0.000000 23 H -0.004368 0.004923 -0.000024 24 H -0.036526 0.005783 -0.004180 25 H 0.600968 -0.004196 -0.002127 26 H -0.004196 0.596430 -0.036901 27 H -0.002127 -0.036901 0.593763 Mulliken charges: 1 1 C -0.273664 2 C -0.266536 3 C -0.086924 4 C -0.176868 5 C 0.446940 6 C -0.340548 7 H 0.161340 8 H 0.151144 9 O -0.452192 10 H 0.132660 11 C -0.253816 12 C -0.264971 13 H 0.134235 14 H 0.125964 15 C -0.260839 16 C -0.259549 17 H 0.125683 18 H 0.131037 19 H 0.131915 20 H 0.130856 21 H 0.141290 22 H 0.146061 23 H 0.124628 24 H 0.128704 25 H 0.136395 26 H 0.144775 27 H 0.142281 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013391 2 C -0.001438 3 C 0.037704 4 C -0.044208 5 C 0.446940 6 C -0.028064 9 O -0.452192 11 C 0.033535 12 C -0.004772 15 C 0.001932 16 C -0.002830 APT charges: 1 1 C 0.146494 2 C 0.096087 3 C 0.104267 4 C -0.079415 5 C 0.723268 6 C -0.063496 7 H -0.029362 8 H -0.013003 9 O -0.640502 10 H -0.033589 11 C 0.095607 12 C 0.127249 13 H -0.062747 14 H -0.053044 15 C 0.118597 16 C 0.111292 17 H -0.049517 18 H -0.061654 19 H -0.063994 20 H -0.049528 21 H -0.029763 22 H -0.036578 23 H -0.059248 24 H -0.045853 25 H -0.052028 26 H -0.041156 27 H -0.058381 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046956 2 C -0.001794 3 C 0.045019 4 C -0.113005 5 C 0.723268 6 C -0.105861 9 O -0.640502 11 C 0.029266 12 C 0.011457 15 C 0.005075 16 C 0.000121 Electronic spatial extent (au): = 1829.6546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5512 Y= -2.6753 Z= 0.9328 Tot= 2.8864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.2750 YY= -74.7834 ZZ= -66.7598 XY= 4.7521 XZ= -1.6865 YZ= 2.3623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3311 YY= -5.1773 ZZ= 2.8463 XY= 4.7521 XZ= -1.6865 YZ= 2.3623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8887 YYY= -10.3716 ZZZ= -1.1038 XYY= 9.6807 XXY= -3.9409 XXZ= 1.8097 XZZ= -2.7544 YZZ= 2.2776 YYZ= 3.7411 XYZ= -3.4032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1480.5589 YYYY= -819.5170 ZZZZ= -163.9381 XXXY= -0.8651 XXXZ= -1.8075 YYYX= 20.3350 YYYZ= 12.9898 ZZZX= 1.0201 ZZZY= -3.8435 XXYY= -395.2032 XXZZ= -277.5748 YYZZ= -159.1360 XXYZ= 0.6324 YYXZ= -7.8497 ZZXY= -2.7921 N-N= 6.530607886249D+02 E-N=-2.386689590690D+03 KE= 4.614372464149D+02 Exact polarizability: 113.449 0.892 104.668 -0.105 -1.847 83.973 Approx polarizability: 137.765 -2.442 151.602 1.111 -8.353 138.660 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 --- -2.5908 0.0007 0.0007 0.0009 7.3765 16.9188 Low frequencies --- 78.1289 120.3727 155.8127 Diagonal vibrational polarizability: 7.1101143 3.4096788 10.0518301 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 -- 78.1053 120.3695 155.8119 Red. masses -- 4.3868 2.5461 2.5786 Frc consts -- 0.0158 0.0217 0.0369 IR Inten -- 2.0729 0.6436 0.4141 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.12 -0.02 0.08 -0.02 -0.02 -0.06 0.14 2 6 -0.00 -0.02 0.02 -0.01 0.00 -0.17 0.03 0.00 0.05 3 6 0.02 -0.04 0.04 0.02 0.01 -0.06 -0.01 -0.01 -0.11 4 6 0.01 -0.00 -0.07 0.02 0.01 -0.05 0.00 -0.00 -0.14 5 6 -0.01 0.02 0.03 -0.01 -0.00 0.04 -0.01 0.02 -0.06 6 6 -0.02 -0.04 -0.14 0.05 -0.01 0.21 0.00 0.02 -0.03 7 1 0.01 -0.03 -0.20 -0.02 0.01 0.43 0.00 -0.02 -0.07 8 1 -0.12 -0.05 -0.14 0.26 -0.15 0.20 -0.00 0.15 -0.01 9 8 -0.03 0.14 0.31 -0.07 -0.05 -0.04 -0.03 0.08 0.07 10 1 0.07 0.09 -0.06 0.08 0.01 -0.05 0.01 -0.00 -0.13 11 6 -0.01 -0.03 -0.20 0.01 -0.01 -0.12 0.02 -0.01 -0.09 12 6 -0.00 0.03 -0.14 -0.01 0.02 0.01 -0.04 -0.02 0.15 13 1 -0.01 -0.00 -0.24 0.01 -0.01 -0.01 0.03 -0.02 0.34 14 1 0.01 0.20 -0.12 -0.07 0.13 0.02 -0.26 -0.08 0.17 15 6 0.02 -0.06 0.07 0.04 -0.03 0.14 0.05 0.02 0.09 16 6 0.01 -0.01 0.16 -0.02 -0.00 0.06 0.00 -0.02 -0.14 17 1 -0.03 0.13 0.19 -0.12 0.02 0.07 -0.07 -0.18 -0.16 18 1 0.02 -0.07 0.29 0.01 -0.01 0.09 0.03 0.05 -0.26 19 1 0.01 -0.01 0.16 -0.00 -0.03 0.29 0.00 -0.01 0.21 20 1 0.05 -0.22 0.05 0.18 -0.12 0.13 0.22 0.10 0.11 21 1 -0.03 -0.16 -0.23 0.04 -0.12 -0.14 0.17 -0.10 -0.11 22 1 -0.02 0.03 -0.32 -0.01 0.04 -0.22 -0.05 0.02 -0.17 23 1 0.08 -0.12 0.03 0.10 0.04 -0.06 -0.08 -0.06 -0.11 24 1 -0.08 0.05 0.03 0.01 -0.16 -0.19 0.15 0.09 0.06 25 1 0.04 -0.05 0.09 -0.05 0.07 -0.31 -0.00 -0.04 0.12 26 1 0.15 -0.03 -0.13 -0.08 0.25 0.00 -0.15 -0.21 0.14 27 1 0.00 -0.03 -0.20 -0.01 0.04 -0.07 0.04 -0.04 0.32 4 5 6 A A A Frequencies -- 255.6712 259.0836 298.0501 Red. masses -- 2.7629 2.5569 2.0405 Frc consts -- 0.1064 0.1011 0.1068 IR Inten -- 3.1980 1.7913 0.2844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.12 0.01 0.09 -0.09 -0.03 -0.05 0.01 2 6 -0.03 -0.07 -0.12 -0.06 0.00 0.09 0.02 0.04 -0.01 3 6 -0.00 -0.06 -0.06 -0.02 -0.06 0.05 -0.03 0.10 0.01 4 6 -0.01 -0.10 -0.00 0.01 -0.06 0.06 0.01 0.04 0.13 5 6 0.05 -0.03 -0.02 0.04 -0.04 0.08 -0.01 -0.01 0.07 6 6 -0.01 0.06 -0.03 -0.01 0.03 0.03 -0.06 -0.02 -0.06 7 1 0.03 0.07 -0.13 0.01 0.08 0.02 0.00 -0.00 -0.20 8 1 -0.08 0.20 -0.02 -0.05 -0.07 0.02 -0.21 0.02 -0.06 9 8 0.20 0.01 0.03 0.14 -0.06 -0.01 -0.01 -0.05 -0.01 10 1 -0.03 -0.16 -0.01 0.11 -0.02 0.06 0.05 0.02 0.12 11 6 -0.09 -0.01 0.04 -0.08 -0.04 -0.11 0.01 0.00 0.00 12 6 -0.03 0.11 -0.06 -0.09 0.08 0.03 0.06 0.03 -0.09 13 1 -0.10 0.13 -0.21 -0.09 0.10 0.09 0.00 -0.01 -0.29 14 1 0.10 0.22 -0.06 -0.19 0.09 0.04 0.19 0.21 -0.09 15 6 -0.01 0.07 0.04 0.00 0.09 0.02 0.07 -0.07 0.10 16 6 0.01 0.03 0.06 0.04 -0.03 -0.10 -0.05 -0.01 -0.10 17 1 -0.05 0.13 0.08 0.10 -0.23 -0.14 -0.09 -0.23 -0.14 18 1 0.12 -0.01 0.15 0.09 0.07 -0.29 -0.11 0.08 -0.28 19 1 -0.00 0.11 0.08 0.01 0.13 0.06 -0.02 -0.10 0.38 20 1 0.00 -0.01 0.03 0.07 0.15 0.03 0.35 -0.18 0.10 21 1 -0.15 0.06 0.05 -0.08 -0.27 -0.15 -0.10 -0.06 -0.00 22 1 -0.16 -0.05 0.09 -0.17 0.05 -0.31 0.09 0.04 -0.04 23 1 0.07 -0.03 -0.06 -0.10 -0.04 0.06 -0.08 0.22 0.03 24 1 0.08 -0.26 -0.16 -0.16 0.11 0.11 0.04 0.02 -0.02 25 1 -0.11 -0.00 -0.29 -0.09 -0.05 0.19 0.07 0.06 -0.03 26 1 -0.33 -0.16 0.13 0.22 0.21 -0.09 -0.08 -0.12 0.01 27 1 -0.03 0.01 0.36 -0.07 0.09 -0.30 0.02 -0.06 0.09 7 8 9 A A A Frequencies -- 340.9345 379.4580 391.5579 Red. masses -- 1.8687 3.7878 3.4523 Frc consts -- 0.1280 0.3213 0.3119 IR Inten -- 0.1334 0.1007 1.0613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.03 0.01 0.13 0.06 0.19 0.01 0.03 2 6 0.03 -0.05 -0.08 0.03 -0.00 -0.04 0.14 -0.07 -0.00 3 6 -0.01 0.07 0.10 0.11 -0.06 0.06 0.03 0.00 0.05 4 6 0.01 0.07 0.11 -0.09 -0.06 0.04 -0.08 0.03 0.03 5 6 0.02 0.02 0.03 -0.13 0.05 0.00 -0.02 0.10 -0.06 6 6 0.01 -0.01 -0.04 -0.16 0.13 0.01 0.11 0.02 0.02 7 1 0.03 -0.03 -0.11 -0.12 0.07 -0.21 -0.01 -0.15 0.13 8 1 -0.06 0.03 -0.04 -0.34 0.24 0.00 0.26 0.03 0.04 9 8 0.03 0.01 -0.01 -0.12 0.04 -0.03 0.04 0.13 -0.04 10 1 0.05 0.17 0.12 -0.16 -0.02 0.05 -0.16 0.08 0.04 11 6 0.02 -0.03 -0.10 -0.05 -0.14 0.02 -0.15 0.03 0.04 12 6 -0.03 -0.05 0.06 0.01 -0.06 -0.01 -0.18 -0.04 -0.07 13 1 0.04 -0.04 0.23 -0.07 0.07 0.04 -0.18 -0.06 -0.12 14 1 -0.19 -0.15 0.07 0.02 -0.12 -0.02 -0.14 0.02 -0.07 15 6 -0.05 0.02 -0.06 0.20 -0.01 -0.06 -0.07 -0.09 0.04 16 6 -0.02 0.03 0.03 0.21 -0.03 0.00 -0.03 -0.11 -0.03 17 1 0.06 0.03 0.02 0.31 -0.03 0.00 -0.01 -0.31 -0.07 18 1 -0.09 0.03 0.01 0.17 -0.03 0.00 -0.11 -0.03 -0.21 19 1 -0.01 -0.01 -0.21 0.22 0.06 -0.02 -0.06 0.03 0.18 20 1 -0.19 0.11 -0.05 0.21 -0.02 -0.06 0.04 -0.18 0.03 21 1 0.06 -0.34 -0.17 -0.07 -0.20 0.00 -0.25 0.15 0.07 22 1 0.05 0.11 -0.37 -0.00 -0.10 -0.05 -0.08 -0.02 0.15 23 1 0.01 0.17 0.11 0.16 -0.03 0.06 0.02 0.04 0.06 24 1 0.04 -0.31 -0.13 0.04 -0.20 -0.08 0.17 -0.22 -0.03 25 1 0.09 0.08 -0.32 -0.13 0.06 -0.21 0.14 0.00 -0.15 26 1 -0.12 -0.12 0.03 0.01 0.16 0.06 0.25 0.05 0.03 27 1 0.03 -0.04 0.15 0.04 0.07 0.01 0.14 0.03 -0.05 10 11 12 A A A Frequencies -- 416.5616 458.2487 502.7015 Red. masses -- 2.7969 2.8684 2.1472 Frc consts -- 0.2859 0.3549 0.3197 IR Inten -- 1.2962 1.2292 1.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.03 0.07 -0.03 -0.02 0.13 0.06 0.06 2 6 0.13 0.16 -0.02 0.03 -0.06 0.05 0.05 -0.09 0.01 3 6 0.07 0.09 -0.13 -0.11 0.04 -0.07 -0.04 -0.05 -0.06 4 6 -0.00 -0.02 -0.01 -0.11 -0.05 0.04 0.03 -0.03 -0.03 5 6 -0.02 -0.06 0.10 -0.04 0.06 -0.01 0.01 0.02 0.08 6 6 -0.10 0.01 0.02 0.03 -0.03 0.03 -0.01 0.07 -0.01 7 1 -0.02 0.01 -0.20 -0.07 -0.13 0.16 0.11 0.03 -0.38 8 1 -0.32 0.04 0.00 0.17 -0.09 0.04 -0.38 0.20 -0.02 9 8 0.08 -0.09 0.01 0.06 0.07 -0.03 -0.08 -0.03 -0.02 10 1 0.11 -0.15 -0.04 -0.16 -0.15 0.02 0.08 -0.11 -0.04 11 6 -0.07 0.01 -0.03 -0.02 -0.19 0.03 0.05 -0.02 -0.00 12 6 -0.12 -0.09 -0.01 0.07 -0.03 0.01 0.07 0.05 0.04 13 1 -0.06 -0.07 0.18 -0.06 0.09 -0.04 0.05 -0.02 -0.16 14 1 -0.26 -0.20 0.00 0.15 -0.03 0.00 0.20 0.18 0.03 15 6 -0.03 -0.06 -0.03 0.08 0.02 -0.02 -0.12 0.03 0.05 16 6 -0.03 0.03 0.05 -0.07 0.21 -0.03 -0.09 -0.01 -0.01 17 1 -0.14 0.29 0.10 -0.15 0.46 0.02 -0.16 -0.06 -0.01 18 1 -0.07 -0.10 0.29 -0.07 0.07 0.23 -0.00 0.02 -0.04 19 1 -0.02 -0.02 0.00 -0.03 -0.12 0.11 -0.10 -0.05 -0.13 20 1 -0.03 -0.11 -0.04 0.22 0.01 -0.02 -0.25 0.11 0.05 21 1 -0.08 0.04 -0.02 -0.01 -0.35 -0.00 0.11 -0.09 -0.02 22 1 -0.01 -0.00 0.00 -0.03 -0.11 -0.14 -0.03 0.01 -0.08 23 1 0.12 0.10 -0.13 -0.22 0.05 -0.07 -0.07 -0.08 -0.06 24 1 0.22 0.33 0.01 0.06 0.04 0.06 0.16 -0.22 -0.02 25 1 0.11 0.08 0.14 0.05 -0.09 0.11 -0.03 -0.02 -0.14 26 1 0.06 0.04 0.03 0.18 0.02 -0.02 0.30 0.16 0.05 27 1 0.16 -0.08 0.02 0.00 -0.01 -0.13 0.04 0.07 -0.15 13 14 15 A A A Frequencies -- 542.1792 577.7902 652.4726 Red. masses -- 1.6811 3.5694 3.5606 Frc consts -- 0.2912 0.7021 0.8931 IR Inten -- 0.2334 8.6875 1.4601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 -0.11 -0.07 2 6 0.05 0.13 -0.03 -0.04 0.02 -0.00 -0.02 -0.07 -0.03 3 6 0.06 0.03 -0.02 -0.01 -0.01 -0.03 0.01 -0.10 -0.13 4 6 -0.02 -0.05 0.04 0.06 -0.05 0.10 0.04 0.02 0.08 5 6 -0.02 -0.01 -0.06 0.16 -0.03 0.01 -0.02 0.24 0.25 6 6 0.01 -0.01 -0.01 0.27 0.09 -0.12 0.01 -0.01 0.01 7 1 -0.05 -0.01 0.16 0.37 0.26 -0.17 -0.01 -0.06 -0.00 8 1 0.20 -0.05 -0.00 0.19 0.14 -0.12 -0.14 -0.25 -0.03 9 8 -0.02 0.02 0.01 -0.20 -0.08 0.02 -0.03 0.11 -0.13 10 1 -0.11 -0.07 0.03 0.05 -0.12 0.09 0.26 -0.19 0.04 11 6 -0.02 -0.11 0.03 -0.08 -0.07 0.03 0.00 0.03 -0.01 12 6 0.03 0.03 0.03 -0.10 -0.01 -0.03 -0.02 0.01 -0.00 13 1 -0.07 0.01 -0.26 -0.11 0.05 0.09 0.02 -0.01 0.04 14 1 0.26 0.21 0.02 -0.17 -0.10 -0.03 -0.08 0.00 0.00 15 6 -0.07 0.02 0.03 0.02 0.01 -0.03 0.01 0.00 0.00 16 6 0.01 -0.07 0.02 -0.01 0.04 -0.01 0.07 -0.09 0.02 17 1 -0.02 -0.22 -0.01 -0.03 0.22 0.03 -0.02 0.03 0.04 18 1 0.02 0.01 -0.13 0.02 -0.05 0.16 0.18 -0.14 0.13 19 1 0.01 0.02 -0.25 -0.02 0.04 0.16 0.06 0.09 -0.05 20 1 -0.33 0.13 0.04 0.18 -0.07 -0.03 -0.06 0.01 0.00 21 1 0.01 -0.36 -0.02 -0.20 -0.12 0.03 -0.05 -0.02 -0.01 22 1 -0.08 0.01 -0.22 -0.09 -0.06 -0.00 0.03 0.06 -0.04 23 1 0.15 0.08 -0.02 -0.04 0.07 -0.02 0.05 -0.07 -0.12 24 1 0.04 0.31 0.00 -0.05 0.13 0.01 -0.06 0.31 0.04 25 1 0.06 0.04 0.15 -0.07 -0.02 0.09 -0.01 -0.25 0.33 26 1 -0.16 -0.08 -0.01 -0.14 -0.09 0.00 -0.24 -0.27 -0.06 27 1 0.10 -0.04 0.16 -0.03 0.24 0.24 -0.00 -0.01 0.21 16 17 18 A A A Frequencies -- 784.2779 825.7185 843.1744 Red. masses -- 1.9849 2.0018 2.6182 Frc consts -- 0.7193 0.8041 1.0967 IR Inten -- 0.2093 3.3638 7.4813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.07 -0.06 0.02 -0.10 -0.09 0.02 2 6 -0.01 -0.03 0.01 -0.05 -0.04 -0.00 0.01 -0.00 -0.02 3 6 0.03 -0.04 -0.09 -0.01 0.08 -0.05 0.05 0.01 -0.01 4 6 0.03 0.03 0.13 -0.06 0.12 -0.06 0.13 -0.05 0.06 5 6 -0.02 -0.04 -0.10 0.07 -0.00 0.01 0.09 0.03 -0.10 6 6 -0.04 -0.01 -0.01 0.08 -0.04 0.06 -0.06 -0.03 0.09 7 1 -0.10 -0.05 0.09 0.26 0.05 -0.30 0.03 0.01 -0.11 8 1 0.14 0.11 0.01 -0.28 0.18 0.06 -0.18 0.25 0.10 9 8 -0.00 0.02 0.02 0.02 -0.01 0.01 -0.04 0.08 -0.02 10 1 -0.08 -0.03 0.12 -0.17 0.10 -0.06 0.04 -0.04 0.06 11 6 0.01 0.13 0.05 -0.06 -0.00 0.04 0.08 -0.10 0.02 12 6 0.00 0.05 0.03 -0.06 -0.05 0.04 -0.08 -0.04 -0.09 13 1 0.07 -0.04 0.00 -0.24 0.01 -0.27 -0.00 -0.07 0.04 14 1 0.07 -0.01 0.02 0.21 0.17 0.03 -0.18 -0.14 -0.08 15 6 -0.01 -0.04 -0.05 0.09 -0.04 0.01 -0.12 0.09 0.04 16 6 0.01 -0.10 -0.06 0.06 -0.03 0.02 0.02 0.06 0.01 17 1 -0.08 0.31 0.03 0.01 -0.04 0.01 0.04 -0.04 -0.01 18 1 0.08 -0.29 0.33 -0.04 -0.04 0.01 0.17 0.13 -0.10 19 1 -0.04 0.02 0.11 0.21 0.06 -0.24 -0.16 0.17 0.27 20 1 0.16 -0.05 -0.04 -0.16 0.10 0.02 0.07 -0.07 0.02 21 1 0.00 -0.33 -0.04 0.07 -0.11 0.00 -0.06 -0.04 0.04 22 1 -0.01 0.34 -0.36 0.02 0.08 -0.10 0.16 -0.14 0.10 23 1 -0.05 0.08 -0.07 0.03 0.07 -0.06 0.14 0.11 0.00 24 1 0.10 -0.01 0.01 0.01 0.06 0.01 0.08 0.11 -0.00 25 1 -0.12 -0.05 0.02 0.06 -0.07 0.08 0.11 -0.05 0.09 26 1 0.16 0.13 0.03 0.12 0.21 0.02 0.15 0.28 0.03 27 1 -0.08 -0.02 -0.18 -0.22 -0.03 -0.28 -0.14 -0.24 -0.40 19 20 21 A A A Frequencies -- 858.0167 868.5010 873.7766 Red. masses -- 1.6184 1.8436 1.9421 Frc consts -- 0.7020 0.8193 0.8736 IR Inten -- 1.3874 1.1947 0.1329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.03 -0.03 0.03 0.05 -0.02 0.00 2 6 -0.01 -0.02 -0.02 -0.03 0.12 0.08 -0.03 0.08 -0.07 3 6 -0.03 0.03 -0.05 -0.03 0.05 0.00 -0.02 -0.04 0.08 4 6 -0.01 -0.05 0.07 0.12 -0.05 -0.02 -0.00 -0.03 -0.06 5 6 -0.00 -0.01 -0.04 0.04 0.05 0.02 0.04 0.03 -0.01 6 6 0.01 -0.00 0.00 -0.03 -0.06 -0.04 0.04 -0.08 0.08 7 1 -0.00 -0.05 -0.03 -0.06 -0.04 0.09 0.14 -0.16 -0.31 8 1 0.05 0.15 0.02 0.06 -0.14 -0.04 -0.34 0.07 0.07 9 8 -0.01 0.02 0.00 -0.02 0.04 -0.03 0.00 0.03 -0.02 10 1 -0.01 -0.08 0.07 0.25 -0.08 -0.03 -0.14 0.02 -0.04 11 6 -0.04 0.01 -0.05 -0.03 -0.06 -0.00 -0.02 -0.00 0.05 12 6 0.09 0.08 -0.03 -0.04 0.04 0.04 0.05 0.11 0.02 13 1 0.20 0.16 0.39 -0.12 0.11 -0.05 0.03 0.20 0.19 14 1 -0.32 -0.08 -0.00 -0.01 0.16 0.04 0.03 -0.14 0.00 15 6 0.10 -0.03 0.01 0.06 -0.02 -0.01 0.00 -0.01 -0.10 16 6 -0.04 -0.03 0.07 -0.01 -0.09 -0.02 -0.07 -0.06 0.01 17 1 -0.19 -0.26 0.03 -0.08 0.15 0.03 0.11 -0.03 0.01 18 1 -0.08 0.06 -0.12 -0.07 -0.21 0.20 -0.19 -0.08 0.02 19 1 0.17 -0.08 -0.31 0.12 0.04 -0.12 -0.11 -0.05 0.22 20 1 -0.26 -0.07 -0.00 -0.02 0.12 0.00 0.30 -0.17 -0.11 21 1 -0.28 0.15 -0.01 -0.03 0.08 0.02 0.06 -0.15 0.01 22 1 -0.05 -0.07 0.10 -0.14 -0.15 0.13 -0.26 0.05 -0.11 23 1 0.04 0.14 -0.04 -0.18 -0.01 0.00 0.09 -0.09 0.07 24 1 0.09 0.12 0.00 0.09 -0.36 -0.02 -0.19 0.16 -0.04 25 1 -0.02 -0.08 0.10 -0.00 0.35 -0.38 0.03 0.04 0.04 26 1 0.12 0.13 0.03 0.23 -0.06 0.00 -0.13 0.10 0.03 27 1 -0.09 -0.01 -0.16 -0.04 -0.11 -0.15 0.17 -0.13 0.06 22 23 24 A A A Frequencies -- 899.2781 925.5191 970.6630 Red. masses -- 2.6326 1.4175 2.4099 Frc consts -- 1.2544 0.7154 1.3378 IR Inten -- 1.0287 5.5643 0.4570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 -0.10 0.04 0.01 -0.02 -0.03 0.02 0.04 2 6 0.15 -0.09 0.03 0.02 -0.03 -0.06 -0.05 0.01 0.01 3 6 0.06 0.04 0.05 -0.01 -0.02 0.06 0.10 -0.01 0.02 4 6 0.04 -0.05 -0.06 0.03 -0.01 0.04 0.06 -0.07 0.01 5 6 0.04 0.01 0.01 -0.00 -0.02 -0.05 0.01 0.03 -0.00 6 6 -0.06 0.18 0.05 -0.02 0.01 0.05 0.02 -0.09 -0.01 7 1 0.04 0.50 0.21 -0.01 -0.06 -0.09 -0.01 -0.21 -0.10 8 1 0.05 0.07 0.04 -0.09 0.15 0.06 -0.05 -0.00 -0.01 9 8 -0.03 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.04 -0.02 10 1 0.04 -0.02 -0.05 0.08 0.26 0.08 0.17 -0.14 -0.01 11 6 -0.07 0.02 0.02 -0.00 -0.03 -0.08 -0.14 0.09 -0.03 12 6 0.03 0.06 0.06 -0.01 -0.00 0.05 0.06 -0.05 0.06 13 1 -0.00 0.09 0.03 -0.03 -0.06 -0.13 0.16 -0.26 -0.10 14 1 0.09 0.02 0.05 -0.03 0.30 0.07 0.10 0.10 0.07 15 6 0.01 -0.08 -0.06 0.02 -0.02 0.03 -0.05 -0.12 0.03 16 6 -0.05 0.01 -0.01 -0.01 -0.02 -0.08 0.06 0.17 -0.04 17 1 0.02 0.03 -0.01 -0.03 0.31 -0.01 0.21 0.08 -0.07 18 1 -0.25 -0.03 0.00 -0.02 -0.19 0.24 0.05 0.21 -0.13 19 1 -0.06 -0.18 0.01 0.02 -0.10 -0.13 -0.17 -0.45 -0.09 20 1 0.08 -0.08 -0.05 -0.01 0.29 0.05 -0.08 0.01 0.04 21 1 0.02 -0.06 -0.00 -0.06 0.29 -0.01 -0.22 0.02 -0.04 22 1 -0.31 0.03 -0.07 0.02 -0.18 0.23 -0.35 0.08 -0.07 23 1 0.07 -0.02 0.05 -0.12 0.17 0.08 0.17 -0.05 0.01 24 1 0.12 -0.05 0.04 -0.15 0.21 -0.01 -0.09 -0.04 0.00 25 1 0.45 -0.08 0.08 0.07 -0.14 0.18 -0.15 0.02 -0.03 26 1 -0.06 -0.10 -0.11 -0.19 0.09 0.00 0.01 0.12 0.04 27 1 -0.13 -0.08 -0.12 0.13 -0.06 0.09 -0.07 0.03 -0.05 25 26 27 A A A Frequencies -- 999.4449 1014.9538 1044.6727 Red. masses -- 1.7162 1.9590 1.8480 Frc consts -- 1.0100 1.1890 1.1882 IR Inten -- 3.2271 1.2399 0.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.08 0.02 -0.06 -0.08 0.12 -0.04 2 6 -0.03 -0.10 -0.03 -0.02 -0.02 0.02 0.07 -0.06 0.08 3 6 0.06 0.05 0.00 -0.01 -0.03 -0.01 0.10 0.02 -0.01 4 6 0.09 0.00 -0.01 0.11 -0.01 0.01 -0.00 0.04 -0.01 5 6 -0.05 -0.00 0.01 0.07 -0.01 -0.08 0.03 0.00 -0.03 6 6 -0.03 -0.03 -0.06 -0.08 0.01 0.07 -0.00 -0.10 0.03 7 1 -0.18 -0.25 0.05 -0.06 0.01 0.01 0.06 -0.07 -0.11 8 1 0.14 -0.01 -0.05 -0.15 -0.05 0.06 -0.33 -0.42 -0.03 9 8 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.01 0.02 -0.00 10 1 0.36 0.07 -0.01 0.03 -0.15 -0.01 -0.31 0.11 0.01 11 6 0.03 -0.04 0.02 0.01 0.06 0.07 0.02 -0.06 0.02 12 6 -0.08 0.03 0.04 -0.09 -0.03 -0.03 0.01 0.06 -0.03 13 1 -0.28 0.21 -0.10 -0.17 0.06 -0.04 0.02 0.13 0.15 14 1 0.13 0.04 0.02 -0.03 -0.01 -0.04 -0.22 0.05 -0.01 15 6 0.04 -0.01 -0.07 0.10 -0.04 0.03 -0.03 -0.02 0.02 16 6 -0.07 0.02 0.04 -0.03 0.08 0.01 -0.01 -0.01 -0.05 17 1 -0.00 -0.12 0.01 -0.26 -0.12 -0.02 -0.16 0.12 -0.02 18 1 -0.32 0.05 -0.09 -0.09 0.15 -0.12 0.01 -0.07 0.08 19 1 0.02 0.04 0.04 0.21 0.05 -0.23 -0.04 -0.10 -0.05 20 1 0.09 -0.06 -0.07 -0.24 -0.06 0.01 -0.10 -0.04 0.02 21 1 0.27 0.01 0.01 -0.02 -0.22 0.01 -0.15 -0.05 0.03 22 1 -0.04 -0.06 0.04 0.09 0.18 -0.16 0.11 -0.05 0.03 23 1 0.28 0.12 0.00 -0.21 -0.19 -0.02 0.01 0.04 -0.00 24 1 0.04 0.15 0.01 -0.31 -0.11 0.02 0.10 -0.16 0.06 25 1 -0.14 -0.22 0.18 -0.05 -0.01 -0.03 0.05 -0.01 -0.03 26 1 0.02 0.10 0.06 -0.22 -0.11 -0.04 -0.21 -0.03 -0.03 27 1 -0.14 0.22 0.01 0.32 -0.15 0.21 -0.20 0.37 0.18 28 29 30 A A A Frequencies -- 1058.0263 1072.0853 1090.3808 Red. masses -- 1.5312 1.3594 1.4865 Frc consts -- 1.0099 0.9206 1.0413 IR Inten -- 9.1582 0.4727 1.4195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 0.03 0.01 -0.01 0.04 -0.01 -0.00 2 6 0.04 -0.03 0.02 -0.02 -0.03 -0.01 -0.06 -0.04 0.01 3 6 -0.06 0.10 0.03 -0.05 0.03 -0.03 0.05 0.05 -0.00 4 6 0.02 -0.11 -0.02 0.05 0.06 -0.02 0.02 -0.02 -0.02 5 6 -0.07 -0.00 -0.01 0.01 -0.01 -0.02 0.06 0.00 -0.02 6 6 0.04 -0.02 0.00 -0.03 0.01 0.01 -0.03 0.01 0.03 7 1 -0.04 -0.26 -0.13 -0.04 0.02 0.03 0.02 0.12 0.04 8 1 -0.02 0.14 0.01 -0.02 -0.06 0.00 -0.15 -0.28 -0.01 9 8 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 10 1 0.13 -0.24 -0.04 0.16 0.40 0.03 -0.14 0.13 0.01 11 6 0.01 0.05 0.01 -0.07 -0.05 0.02 -0.06 0.02 -0.02 12 6 0.01 -0.04 -0.02 0.04 0.01 0.01 0.05 -0.08 -0.01 13 1 0.17 -0.24 -0.04 -0.02 0.11 0.08 0.22 -0.30 -0.07 14 1 0.09 -0.14 -0.04 0.16 -0.28 -0.03 0.13 -0.13 -0.02 15 6 0.00 0.03 0.02 -0.05 -0.02 0.01 0.02 0.09 0.01 16 6 0.04 -0.04 0.01 0.08 -0.01 0.00 -0.06 -0.03 0.01 17 1 -0.07 0.01 0.02 -0.14 -0.02 0.01 -0.09 0.00 0.02 18 1 -0.02 -0.07 0.05 0.41 0.03 0.01 -0.26 -0.07 0.03 19 1 0.14 0.34 0.04 -0.04 0.01 0.04 0.11 0.31 0.06 20 1 -0.02 -0.01 0.02 -0.13 -0.36 -0.02 0.12 0.23 0.03 21 1 0.07 -0.06 -0.02 0.13 0.01 0.01 -0.14 0.00 -0.02 22 1 -0.19 0.06 -0.07 -0.37 -0.10 0.03 -0.22 -0.01 -0.02 23 1 -0.24 0.06 0.03 -0.23 0.27 0.01 0.21 0.23 0.02 24 1 -0.14 -0.01 0.03 -0.01 0.02 0.00 0.08 0.00 0.01 25 1 0.42 0.02 0.02 -0.06 -0.05 0.03 -0.29 -0.08 0.03 26 1 -0.23 0.19 0.01 0.00 -0.07 -0.01 0.15 -0.26 -0.03 27 1 -0.16 0.26 0.08 0.06 0.00 0.05 0.04 0.02 0.05 31 32 33 A A A Frequencies -- 1101.1670 1120.3595 1156.5342 Red. masses -- 2.9263 2.1742 1.8320 Frc consts -- 2.0906 1.6079 1.4437 IR Inten -- 3.9650 10.4256 1.1524 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 -0.02 0.01 -0.06 -0.03 0.05 0.02 -0.01 2 6 -0.16 -0.04 0.03 -0.04 0.00 0.05 -0.02 -0.05 -0.00 3 6 0.07 0.19 -0.01 0.18 0.00 -0.01 -0.09 0.08 -0.06 4 6 -0.03 -0.10 -0.05 0.03 0.11 -0.02 0.07 0.13 -0.02 5 6 -0.06 -0.01 0.01 -0.12 -0.01 0.03 0.04 -0.02 -0.04 6 6 0.02 0.09 0.05 0.05 0.03 0.00 -0.06 0.02 0.01 7 1 0.02 0.04 -0.02 0.03 -0.06 -0.07 -0.14 -0.11 0.05 8 1 -0.03 0.07 0.04 0.16 0.43 0.05 0.02 -0.01 0.01 9 8 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.00 -0.02 0.02 10 1 -0.21 -0.28 -0.06 0.24 0.02 -0.04 0.10 -0.25 -0.08 11 6 0.12 -0.02 0.02 -0.08 -0.06 0.03 -0.05 -0.06 0.02 12 6 -0.05 0.11 -0.02 0.07 -0.03 -0.04 0.05 -0.01 0.01 13 1 0.06 0.03 0.09 0.01 0.11 0.11 0.08 -0.05 0.02 14 1 -0.29 0.21 0.02 0.02 -0.20 -0.05 -0.14 0.17 0.05 15 6 -0.08 -0.10 0.01 -0.01 0.07 0.04 -0.04 0.01 -0.02 16 6 0.11 -0.00 -0.05 -0.08 -0.03 -0.05 0.04 -0.05 0.06 17 1 0.16 0.16 -0.02 -0.36 0.09 -0.02 0.48 -0.07 0.04 18 1 -0.07 -0.08 0.06 0.00 -0.08 0.07 -0.02 -0.02 -0.02 19 1 -0.04 -0.03 -0.00 -0.03 -0.00 -0.00 -0.13 -0.12 0.08 20 1 -0.11 -0.15 0.00 -0.03 0.07 0.03 0.20 0.23 0.01 21 1 0.09 -0.05 0.02 -0.19 -0.08 0.03 -0.47 -0.10 0.04 22 1 0.09 -0.02 0.00 0.07 -0.03 -0.00 0.05 -0.04 0.01 23 1 0.10 0.36 0.01 0.10 -0.22 -0.04 0.04 -0.24 -0.10 24 1 -0.34 -0.08 0.02 -0.45 -0.20 0.03 -0.07 0.01 0.01 25 1 -0.21 -0.03 -0.00 0.02 0.06 -0.07 0.19 -0.04 0.03 26 1 0.15 -0.28 -0.04 -0.13 0.11 -0.01 -0.06 -0.03 -0.00 27 1 0.05 0.02 0.08 0.03 -0.08 -0.01 0.02 0.11 0.09 34 35 36 A A A Frequencies -- 1167.6327 1200.4889 1230.6323 Red. masses -- 2.2811 1.5156 1.6130 Frc consts -- 1.8323 1.2870 1.4393 IR Inten -- 4.7964 8.3789 26.5701 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.10 0.03 -0.05 0.01 0.02 -0.00 0.04 2 6 -0.02 0.02 0.08 -0.05 0.04 -0.05 -0.03 -0.02 0.01 3 6 0.01 0.01 -0.10 -0.03 -0.03 0.05 0.05 0.04 -0.01 4 6 -0.02 -0.03 0.12 0.06 -0.03 -0.04 -0.03 -0.05 -0.01 5 6 -0.08 -0.05 -0.10 -0.06 -0.01 -0.01 0.13 0.03 0.03 6 6 0.06 0.01 0.11 0.02 0.06 0.04 -0.05 0.02 -0.04 7 1 0.20 0.07 -0.19 -0.07 -0.16 -0.04 -0.23 -0.24 0.09 8 1 -0.27 -0.00 0.09 -0.12 -0.15 0.00 0.07 -0.05 -0.03 9 8 0.01 0.04 0.00 0.01 -0.00 0.00 -0.02 -0.02 0.00 10 1 0.25 -0.10 0.10 0.02 0.12 -0.02 -0.36 -0.13 -0.01 11 6 -0.01 0.02 -0.10 -0.02 0.04 0.05 -0.03 0.04 -0.08 12 6 0.00 -0.02 0.09 -0.01 -0.04 -0.05 0.02 -0.04 0.05 13 1 -0.18 0.10 -0.11 -0.14 0.16 0.04 -0.22 0.19 -0.05 14 1 0.25 0.02 0.07 -0.05 -0.05 -0.04 0.19 -0.05 0.03 15 6 -0.01 0.03 -0.08 0.04 0.03 0.04 -0.00 0.05 -0.04 16 6 -0.01 -0.01 0.08 -0.05 -0.01 -0.02 -0.01 -0.04 0.02 17 1 0.02 -0.19 0.04 0.00 0.05 -0.01 -0.25 -0.06 0.03 18 1 0.10 0.09 -0.10 0.31 0.01 0.04 0.27 0.01 0.00 19 1 -0.11 -0.08 0.12 -0.07 -0.30 -0.11 -0.13 -0.17 0.06 20 1 0.17 -0.08 -0.09 -0.02 0.17 0.05 0.08 -0.07 -0.05 21 1 0.14 0.25 -0.06 -0.05 -0.14 0.01 -0.05 0.13 -0.06 22 1 0.13 -0.07 0.11 0.14 0.13 -0.09 0.27 0.03 0.02 23 1 0.07 -0.00 -0.10 0.12 0.09 0.06 -0.03 0.17 0.01 24 1 0.08 -0.20 0.04 0.20 0.14 -0.05 -0.33 -0.06 0.02 25 1 -0.01 0.13 -0.14 0.27 0.06 -0.00 0.27 0.02 0.01 26 1 -0.05 -0.27 -0.11 0.25 -0.25 -0.02 -0.04 0.12 0.05 27 1 -0.06 0.19 0.15 -0.30 0.36 0.03 0.00 -0.02 -0.02 37 38 39 A A A Frequencies -- 1254.0132 1274.1328 1282.3514 Red. masses -- 1.3577 1.3834 1.4636 Frc consts -- 1.2579 1.3232 1.4181 IR Inten -- 0.3834 1.4752 5.3038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 -0.02 0.02 -0.08 -0.01 0.00 -0.06 2 6 0.03 -0.05 0.00 0.02 -0.01 0.08 -0.01 0.00 0.04 3 6 -0.02 0.06 0.05 -0.02 0.01 -0.04 -0.01 -0.00 -0.02 4 6 -0.01 -0.03 -0.03 0.03 -0.05 -0.04 -0.06 0.01 0.04 5 6 -0.03 -0.01 -0.02 -0.01 0.02 0.05 0.11 0.01 -0.01 6 6 0.00 -0.06 -0.01 0.01 -0.02 0.00 -0.02 0.02 0.03 7 1 0.23 0.40 0.02 -0.05 -0.16 -0.03 -0.20 -0.38 -0.03 8 1 -0.02 -0.11 -0.02 0.14 0.40 0.05 0.04 0.20 0.05 9 8 0.00 0.03 -0.01 0.00 -0.02 -0.00 -0.02 -0.02 0.01 10 1 0.27 -0.33 -0.08 -0.17 0.31 0.02 0.10 -0.05 0.02 11 6 -0.04 0.03 0.01 0.02 0.02 0.04 -0.03 0.00 -0.02 12 6 0.03 -0.03 -0.04 -0.02 -0.02 -0.03 0.02 0.01 -0.06 13 1 -0.18 0.27 0.07 0.02 -0.06 -0.03 -0.08 0.20 0.10 14 1 0.07 -0.17 -0.05 -0.17 0.16 -0.00 0.11 -0.33 -0.09 15 6 -0.00 0.04 0.04 0.02 0.01 -0.03 -0.01 -0.00 0.09 16 6 -0.01 -0.05 -0.01 -0.03 -0.02 0.06 0.01 -0.01 -0.05 17 1 0.13 0.04 0.01 0.05 -0.11 0.04 0.35 0.14 -0.03 18 1 0.12 -0.07 0.07 0.19 0.06 -0.04 -0.26 -0.10 0.06 19 1 -0.11 -0.25 -0.03 -0.09 -0.23 -0.03 0.02 -0.03 -0.06 20 1 0.00 0.14 0.05 0.16 0.26 -0.00 -0.13 0.09 0.10 21 1 0.06 -0.03 -0.01 -0.01 -0.09 0.02 0.38 0.09 -0.02 22 1 0.21 0.10 -0.06 -0.10 0.05 -0.05 -0.03 -0.00 0.00 23 1 -0.02 0.20 0.07 0.04 0.36 0.01 0.25 -0.05 -0.03 24 1 0.04 0.03 0.02 0.21 -0.12 0.05 0.17 -0.06 0.02 25 1 -0.21 -0.10 0.06 -0.20 0.03 -0.06 -0.01 0.04 -0.05 26 1 -0.06 0.09 0.03 -0.23 0.06 -0.06 -0.07 -0.10 -0.06 27 1 0.20 -0.22 -0.01 0.14 -0.12 0.04 0.02 0.02 0.04 40 41 42 A A A Frequencies -- 1302.3726 1324.4103 1338.8592 Red. masses -- 1.2300 1.2929 1.3298 Frc consts -- 1.2292 1.3362 1.4045 IR Inten -- 0.6233 2.0282 7.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.05 0.00 -0.03 0.03 0.03 0.02 0.00 2 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.06 -0.02 0.03 3 6 0.01 0.01 -0.06 0.01 0.00 -0.08 -0.05 0.00 -0.03 4 6 -0.03 0.01 0.05 0.01 -0.09 -0.01 0.07 -0.04 0.01 5 6 0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.05 0.01 0.03 6 6 -0.01 -0.00 -0.02 0.02 0.03 -0.01 -0.01 -0.05 -0.02 7 1 0.07 0.21 0.05 0.01 0.01 -0.00 0.13 0.28 0.04 8 1 -0.04 -0.23 -0.04 -0.06 -0.21 -0.04 0.07 0.07 -0.01 9 8 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 10 1 0.00 0.09 0.06 0.08 0.56 0.09 -0.29 0.22 0.05 11 6 0.02 -0.01 0.02 -0.04 0.01 0.02 0.02 0.02 -0.03 12 6 -0.03 0.00 -0.06 0.02 0.01 -0.01 -0.00 -0.00 0.03 13 1 0.08 -0.10 -0.01 -0.02 0.10 0.06 -0.13 0.13 0.01 14 1 -0.15 0.01 -0.06 0.03 -0.07 -0.01 0.19 -0.13 0.00 15 6 0.02 -0.00 0.01 -0.03 0.00 0.02 0.00 -0.02 0.03 16 6 -0.03 -0.01 0.02 0.05 0.01 0.04 -0.04 0.01 -0.04 17 1 0.05 -0.04 0.01 0.20 -0.04 0.02 0.27 0.12 -0.03 18 1 0.17 0.03 -0.02 -0.44 -0.02 -0.04 0.07 0.00 -0.00 19 1 -0.05 -0.21 -0.07 -0.06 -0.04 0.04 0.13 0.22 -0.01 20 1 0.11 0.30 0.03 0.02 0.11 0.03 -0.14 -0.17 0.01 21 1 0.43 0.04 0.00 -0.03 -0.07 0.00 -0.25 0.02 -0.02 22 1 -0.40 -0.06 0.01 0.36 0.09 -0.03 0.03 -0.00 0.01 23 1 0.17 -0.09 -0.08 -0.32 -0.04 -0.07 0.45 -0.05 -0.06 24 1 -0.35 -0.07 0.01 -0.18 -0.02 -0.00 0.06 -0.04 0.02 25 1 0.30 0.05 -0.01 0.04 0.02 -0.02 0.33 0.07 -0.03 26 1 -0.00 0.15 0.07 -0.04 0.15 0.04 -0.09 0.12 0.02 27 1 0.01 -0.01 -0.00 -0.02 -0.03 -0.04 0.12 -0.05 0.05 43 44 45 A A A Frequencies -- 1344.3120 1358.6455 1384.6735 Red. masses -- 1.2858 1.3635 1.3536 Frc consts -- 1.3691 1.4829 1.5291 IR Inten -- 3.6325 5.6919 5.4899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.02 0.04 -0.00 0.01 -0.03 0.01 2 6 -0.05 -0.01 0.03 -0.00 0.00 -0.03 0.06 0.04 0.01 3 6 -0.01 -0.03 0.00 0.01 -0.01 -0.01 0.01 -0.09 -0.03 4 6 -0.08 -0.02 -0.03 -0.01 -0.02 0.00 -0.01 0.03 -0.02 5 6 0.05 0.00 -0.02 0.03 0.02 0.02 0.01 -0.01 -0.00 6 6 -0.01 -0.01 0.00 -0.08 -0.13 0.01 -0.01 -0.01 -0.00 7 1 0.00 0.01 -0.01 0.14 0.34 0.09 0.00 0.05 0.03 8 1 0.01 -0.03 0.00 0.17 0.52 0.10 -0.00 0.02 0.01 9 8 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 10 1 0.49 0.11 -0.03 -0.04 0.08 0.02 0.04 -0.15 -0.05 11 6 -0.06 -0.02 0.05 -0.02 -0.00 0.00 -0.01 0.00 0.01 12 6 0.01 0.03 0.01 -0.01 0.01 -0.01 0.05 -0.04 -0.00 13 1 0.24 -0.23 0.02 0.03 -0.03 -0.00 -0.12 0.20 0.06 14 1 -0.13 0.21 0.05 0.01 -0.05 -0.02 -0.09 0.14 0.03 15 6 0.00 -0.01 -0.03 -0.00 0.01 0.00 -0.02 -0.06 0.00 16 6 -0.00 0.01 -0.01 0.04 0.00 0.01 -0.07 0.02 0.01 17 1 -0.13 0.00 -0.01 -0.09 -0.04 0.01 0.36 0.01 -0.01 18 1 0.10 0.01 0.00 -0.17 -0.02 -0.00 0.07 0.06 -0.03 19 1 0.06 0.13 -0.00 -0.07 -0.12 0.00 0.16 0.38 0.05 20 1 0.01 -0.14 -0.05 0.03 0.06 0.01 -0.01 0.06 0.02 21 1 0.08 -0.09 0.03 0.07 0.01 -0.00 -0.00 0.04 0.01 22 1 0.39 0.08 -0.02 0.06 0.01 0.00 -0.04 0.03 -0.05 23 1 0.32 0.24 0.02 -0.14 -0.03 -0.01 -0.09 0.54 0.06 24 1 0.05 -0.04 0.02 -0.15 0.08 -0.02 -0.36 -0.09 -0.00 25 1 0.33 0.06 -0.02 0.15 0.01 -0.01 -0.06 0.03 -0.01 26 1 0.01 -0.02 0.00 0.24 -0.40 -0.05 0.03 0.02 0.01 27 1 0.13 -0.10 0.03 -0.16 0.31 0.08 -0.18 0.19 0.01 46 47 48 A A A Frequencies -- 1386.3281 1391.5498 1396.5837 Red. masses -- 1.4089 1.4033 1.4295 Frc consts -- 1.5953 1.6010 1.6428 IR Inten -- 0.6521 3.1926 4.0129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.01 -0.05 0.07 0.01 -0.04 0.06 0.01 2 6 0.02 -0.02 -0.02 -0.05 -0.01 0.00 -0.05 -0.03 -0.02 3 6 -0.01 0.06 0.01 0.01 -0.09 -0.02 0.05 0.00 -0.01 4 6 -0.04 -0.05 0.01 0.02 0.05 -0.01 0.06 0.02 0.02 5 6 0.01 0.01 -0.00 -0.05 -0.01 -0.00 -0.04 0.00 0.01 6 6 0.03 -0.00 0.01 0.04 0.02 0.00 0.03 0.00 0.00 7 1 -0.02 -0.14 -0.04 -0.00 -0.10 -0.05 0.00 -0.07 -0.02 8 1 -0.03 0.05 0.01 -0.03 -0.06 -0.01 -0.01 0.02 -0.00 9 8 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 10 1 0.13 0.20 0.04 -0.06 -0.19 -0.04 -0.27 -0.08 0.01 11 6 0.03 0.03 0.01 0.04 -0.02 -0.01 -0.08 -0.00 0.00 12 6 0.06 -0.05 -0.01 -0.03 0.03 -0.00 0.05 -0.06 -0.01 13 1 -0.23 0.34 0.08 -0.03 0.02 -0.02 0.00 -0.00 0.00 14 1 -0.12 0.14 0.02 0.15 -0.26 -0.05 -0.26 0.33 0.05 15 6 -0.06 -0.08 -0.02 -0.01 -0.02 0.01 0.02 0.07 0.00 16 6 0.01 0.01 -0.00 0.06 0.03 0.02 -0.05 -0.02 0.00 17 1 -0.17 0.01 0.00 -0.13 -0.12 0.01 0.29 0.07 0.00 18 1 0.18 0.05 -0.03 -0.30 -0.02 0.02 -0.05 -0.00 -0.02 19 1 0.10 0.33 0.06 -0.06 -0.10 0.02 -0.01 0.01 0.01 20 1 0.15 0.28 0.03 0.06 0.26 0.04 -0.12 -0.34 -0.04 21 1 -0.09 -0.03 0.00 -0.18 0.06 0.01 0.41 0.01 -0.02 22 1 -0.11 0.03 -0.03 -0.13 -0.03 -0.03 0.01 -0.01 0.05 23 1 0.09 -0.32 -0.05 -0.08 0.43 0.05 -0.29 -0.03 -0.01 24 1 -0.10 0.05 -0.00 0.03 -0.04 -0.00 0.12 0.04 -0.01 25 1 0.02 -0.04 0.01 0.40 0.03 0.02 0.22 -0.02 0.04 26 1 0.24 -0.32 -0.04 0.17 -0.17 -0.02 0.14 -0.20 -0.03 27 1 0.14 -0.20 -0.04 0.22 -0.28 -0.02 0.19 -0.23 -0.03 49 50 51 A A A Frequencies -- 1399.4146 1405.4714 1416.1786 Red. masses -- 1.4817 1.5016 1.7637 Frc consts -- 1.7096 1.7476 2.0840 IR Inten -- 5.1361 5.3258 3.4987 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.02 0.01 -0.00 -0.01 -0.02 -0.01 0.00 2 6 -0.10 0.01 0.01 -0.04 -0.01 -0.01 0.09 0.01 0.01 3 6 0.02 -0.03 0.02 0.04 0.02 0.02 -0.14 -0.02 0.01 4 6 -0.00 0.02 0.01 0.05 0.01 0.00 0.12 0.02 0.01 5 6 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.05 0.00 0.00 6 6 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 7 1 0.05 0.18 0.02 0.01 0.03 0.01 -0.02 -0.03 0.03 8 1 0.06 -0.03 -0.01 0.01 0.02 -0.00 -0.06 -0.00 -0.01 9 8 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 10 1 -0.02 -0.11 -0.00 -0.22 -0.10 -0.01 -0.34 -0.10 0.00 11 6 -0.01 0.02 0.00 -0.09 -0.04 -0.02 -0.10 -0.01 -0.00 12 6 0.07 -0.07 -0.02 -0.01 0.09 0.00 0.04 -0.00 -0.01 13 1 -0.20 0.28 0.04 0.18 -0.12 0.02 0.02 0.01 -0.02 14 1 -0.22 0.21 0.03 0.14 -0.26 -0.04 -0.14 0.05 0.01 15 6 -0.05 -0.02 -0.01 -0.02 -0.12 -0.01 -0.03 -0.00 -0.00 16 6 0.08 0.02 0.00 -0.05 0.02 0.02 0.10 0.02 -0.01 17 1 -0.32 -0.04 0.01 0.04 -0.05 0.01 -0.36 -0.03 -0.01 18 1 -0.23 -0.01 -0.01 0.32 0.10 -0.03 -0.19 -0.04 0.02 19 1 -0.02 0.13 0.07 0.15 0.26 -0.00 -0.02 0.01 -0.03 20 1 0.09 0.13 0.01 0.17 0.42 0.04 0.11 0.02 -0.00 21 1 0.13 0.02 -0.00 0.28 0.07 -0.02 0.37 0.03 -0.02 22 1 -0.15 0.01 -0.02 0.35 -0.01 0.04 0.22 0.02 0.03 23 1 -0.08 0.00 0.03 -0.24 -0.11 0.02 0.52 0.06 -0.01 24 1 0.46 0.03 -0.01 0.22 0.05 -0.01 -0.29 -0.06 0.01 25 1 0.17 0.05 -0.01 -0.01 -0.02 0.02 -0.19 -0.01 -0.00 26 1 -0.28 0.31 0.04 -0.06 0.04 0.00 0.08 0.01 -0.00 27 1 -0.05 0.14 0.05 0.01 -0.00 -0.01 -0.03 0.01 0.02 52 53 54 A A A Frequencies -- 1497.7794 1511.0744 1514.5751 Red. masses -- 1.0921 1.0890 1.0929 Frc consts -- 1.4435 1.4651 1.4771 IR Inten -- 6.2064 2.1222 2.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 2 6 -0.01 -0.02 0.01 -0.01 0.03 -0.02 -0.00 0.02 -0.01 3 6 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 4 6 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 5 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.07 -0.02 -0.05 0.01 -0.00 -0.01 0.00 -0.00 -0.00 7 1 -0.19 0.03 0.66 -0.03 0.01 0.09 -0.01 0.00 0.03 8 1 -0.62 0.25 -0.05 -0.08 0.04 -0.01 -0.03 0.02 -0.00 9 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.04 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 11 6 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 -0.06 0.03 12 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 13 1 0.00 -0.00 0.00 0.06 0.03 0.24 0.04 -0.02 0.07 14 1 -0.00 0.00 0.00 0.22 0.12 -0.02 0.04 0.06 -0.00 15 6 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.03 -0.00 -0.02 16 6 -0.00 0.00 -0.00 0.01 -0.04 0.03 0.01 -0.03 0.01 17 1 0.00 -0.03 -0.01 -0.06 0.42 0.10 -0.05 0.28 0.07 18 1 0.00 -0.01 0.03 -0.04 0.18 -0.40 -0.01 0.11 -0.26 19 1 -0.01 -0.00 0.02 0.05 -0.01 -0.21 -0.07 -0.02 0.24 20 1 -0.02 0.01 -0.00 0.22 -0.04 0.01 -0.23 0.09 -0.01 21 1 -0.01 0.02 0.01 0.01 -0.30 -0.07 -0.02 0.51 0.12 22 1 -0.01 0.01 -0.02 -0.00 -0.14 0.28 -0.00 0.22 -0.48 23 1 -0.01 0.00 0.00 -0.02 0.03 0.01 0.01 -0.04 -0.00 24 1 0.02 0.15 0.03 0.04 -0.27 -0.06 0.04 -0.22 -0.05 25 1 0.00 0.06 -0.14 0.03 -0.11 0.25 0.00 -0.10 0.21 26 1 0.03 0.07 -0.00 0.08 0.06 -0.01 0.09 0.06 -0.01 27 1 0.03 -0.00 0.06 0.02 0.02 0.10 0.03 0.01 0.10 55 56 57 A A A Frequencies -- 1517.7829 1520.0938 1528.6718 Red. masses -- 1.0852 1.0841 1.0952 Frc consts -- 1.4729 1.4759 1.5079 IR Inten -- 2.3034 10.5594 1.8846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.01 0.02 -0.05 -0.03 -0.04 2 6 0.01 -0.02 0.01 0.01 -0.04 0.02 0.00 -0.04 0.01 3 6 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 0.01 7 1 0.01 -0.01 -0.05 0.02 -0.01 -0.06 0.02 -0.01 -0.12 8 1 0.04 -0.03 0.00 0.04 -0.04 0.00 0.11 -0.04 0.01 9 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.04 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 11 6 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 12 6 -0.04 -0.03 -0.04 -0.01 0.00 0.00 -0.01 -0.00 -0.01 13 1 0.15 0.03 0.48 0.00 -0.01 0.01 0.02 0.00 0.08 14 1 0.39 0.32 -0.03 0.02 -0.00 -0.00 0.06 0.05 -0.00 15 6 0.03 -0.01 -0.03 -0.02 0.01 0.02 -0.01 0.00 0.01 16 6 0.01 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.00 0.00 17 1 -0.04 -0.02 -0.01 -0.05 0.34 0.08 0.01 -0.00 0.00 18 1 -0.01 -0.01 0.01 -0.04 0.15 -0.31 0.00 0.00 0.00 19 1 -0.11 -0.01 0.39 0.06 -0.01 -0.24 0.02 -0.00 -0.10 20 1 -0.36 0.17 -0.01 0.23 -0.09 0.01 0.10 -0.04 0.00 21 1 0.05 -0.13 -0.04 -0.02 0.18 0.04 -0.00 0.05 0.01 22 1 0.00 -0.07 0.13 -0.01 0.07 -0.16 -0.01 0.02 -0.04 23 1 0.04 0.02 0.00 -0.00 0.04 0.01 -0.04 -0.00 0.00 24 1 -0.04 0.20 0.05 -0.06 0.43 0.10 -0.02 0.28 0.06 25 1 -0.02 0.09 -0.20 -0.02 0.18 -0.40 -0.03 0.10 -0.25 26 1 -0.07 -0.05 0.01 -0.22 -0.16 0.02 0.49 0.38 -0.03 27 1 -0.02 -0.02 -0.09 -0.07 -0.04 -0.26 0.16 0.05 0.59 58 59 60 A A A Frequencies -- 1531.8386 1808.0908 2969.1274 Red. masses -- 1.0992 11.4960 1.0793 Frc consts -- 1.5197 22.1430 5.6061 IR Inten -- 0.0928 164.3358 5.3546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.02 4 6 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.01 -0.08 5 6 -0.00 0.00 0.00 -0.10 0.70 -0.32 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.00 0.00 0.01 7 1 -0.00 0.00 0.03 0.14 0.23 -0.07 0.01 -0.01 0.01 8 1 -0.02 0.01 -0.00 -0.07 -0.12 -0.00 0.00 0.01 -0.07 9 8 0.00 -0.00 0.00 0.06 -0.46 0.20 -0.00 -0.00 -0.00 10 1 -0.02 0.01 0.00 0.16 -0.08 -0.01 0.03 -0.14 0.93 11 6 0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 12 6 -0.04 -0.03 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.10 0.03 0.39 -0.03 0.03 -0.01 -0.01 -0.01 0.01 14 1 0.32 0.26 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.03 15 6 -0.04 0.02 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.04 -0.30 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.01 18 1 0.01 -0.13 0.28 -0.01 0.00 -0.01 -0.00 0.02 0.01 19 1 0.08 0.00 -0.37 -0.00 -0.01 0.00 -0.00 0.00 -0.00 20 1 0.36 -0.15 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 21 1 -0.02 0.24 0.06 -0.04 0.00 -0.02 -0.00 0.01 -0.05 22 1 -0.02 0.10 -0.23 -0.03 0.02 0.00 0.01 -0.02 -0.01 23 1 -0.01 -0.03 -0.00 -0.02 0.05 0.00 -0.01 0.04 -0.30 24 1 0.02 -0.12 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 25 1 0.01 -0.05 0.12 0.01 0.01 -0.02 -0.00 0.02 0.01 26 1 -0.06 -0.05 0.00 0.01 0.06 0.00 0.00 -0.00 0.01 27 1 -0.02 -0.00 -0.08 -0.02 0.01 0.03 -0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 2989.5572 3012.4850 3019.0353 Red. masses -- 1.0822 1.0651 1.0696 Frc consts -- 5.6987 5.6947 5.7437 IR Inten -- 11.1119 3.4067 20.2376 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 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.01 0.00 -0.02 0.03 0.00 -0.01 0.01 3 6 -0.00 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.02 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.02 9 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.04 0.28 0.00 -0.00 0.02 -0.00 -0.00 0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 12 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 13 1 -0.00 -0.00 0.00 -0.03 -0.03 0.02 0.19 0.16 -0.10 14 1 0.00 -0.00 0.01 -0.01 0.01 -0.09 0.07 -0.08 0.85 15 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.03 16 6 0.00 -0.00 0.02 -0.01 0.04 -0.05 0.00 -0.01 -0.00 17 1 -0.01 0.04 -0.20 0.03 -0.13 0.74 -0.00 -0.00 0.00 18 1 -0.00 -0.01 0.00 0.04 -0.30 -0.17 -0.01 0.06 0.04 19 1 0.02 -0.01 0.01 -0.03 0.02 -0.01 0.03 -0.02 0.02 20 1 -0.00 0.00 -0.03 0.00 0.01 -0.14 0.01 0.04 -0.38 21 1 -0.01 0.01 -0.06 0.00 -0.00 0.01 -0.01 0.02 -0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 23 1 0.03 -0.11 0.90 0.00 -0.01 0.06 -0.00 0.01 -0.06 24 1 -0.01 0.03 -0.18 -0.02 0.07 -0.48 -0.00 0.02 -0.12 25 1 0.00 -0.01 0.00 -0.02 0.17 0.10 -0.01 0.05 0.03 26 1 0.00 0.00 -0.02 0.01 -0.00 0.06 0.00 -0.00 0.04 27 1 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 3020.8789 3024.6311 3026.2044 Red. masses -- 1.0668 1.0699 1.0623 Frc consts -- 5.7359 5.7668 5.7319 IR Inten -- 46.4014 9.6190 38.2718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 2 6 -0.01 0.03 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.01 3 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 4 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 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 -0.01 0.00 0.01 0.02 -0.00 -0.07 0.00 0.00 -0.00 7 1 0.05 -0.02 0.02 -0.19 0.10 -0.09 -0.01 0.00 -0.00 8 1 0.01 0.02 -0.20 -0.05 -0.10 0.90 -0.00 -0.00 0.04 9 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.01 0.07 0.00 -0.01 0.09 -0.00 -0.00 0.03 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 13 1 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.18 0.15 -0.08 14 1 0.00 -0.00 0.03 0.00 -0.00 0.02 0.02 -0.03 0.30 15 6 -0.00 -0.00 0.02 -0.00 0.00 0.01 0.03 -0.01 -0.05 16 6 -0.00 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.02 0.00 17 1 0.02 -0.07 0.41 0.00 -0.01 0.06 0.00 -0.02 0.12 18 1 0.02 -0.16 -0.09 0.00 -0.02 -0.01 0.03 -0.25 -0.14 19 1 0.03 -0.01 0.02 0.03 -0.01 0.01 -0.38 0.18 -0.14 20 1 0.00 0.03 -0.27 0.00 0.01 -0.11 -0.01 -0.08 0.71 21 1 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.02 -0.09 22 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 23 1 0.01 -0.02 0.19 0.00 -0.00 0.03 0.00 -0.01 0.06 24 1 0.02 -0.11 0.70 0.01 -0.02 0.12 0.00 -0.02 0.11 25 1 0.04 -0.29 -0.16 0.00 -0.02 -0.01 0.00 -0.03 -0.02 26 1 -0.01 0.01 -0.10 -0.02 0.02 -0.28 -0.00 0.00 -0.06 27 1 0.02 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3038.4476 3048.6350 3060.2992 Red. masses -- 1.0630 1.0664 1.0971 Frc consts -- 5.7822 5.8396 6.0535 IR Inten -- 31.1648 14.8511 17.8686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 -0.00 -0.00 -0.00 0.01 0.00 0.01 2 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.02 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.11 0.05 -0.05 -0.01 0.01 -0.00 0.01 -0.00 0.00 8 1 -0.01 -0.02 0.20 -0.00 -0.00 0.01 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 0.02 0.00 -0.01 0.05 -0.00 0.00 0.01 11 6 0.00 -0.00 0.00 -0.01 0.04 -0.05 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.01 13 1 0.00 0.00 -0.00 0.22 0.19 -0.09 0.09 0.07 -0.04 14 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.04 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.06 17 1 0.00 -0.00 0.02 -0.00 0.00 -0.02 0.02 -0.08 0.35 18 1 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.09 0.70 0.37 19 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.18 0.08 -0.06 20 1 -0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.01 0.10 21 1 -0.00 0.00 -0.03 0.04 -0.15 0.83 -0.00 0.00 -0.01 22 1 -0.00 0.01 0.00 0.05 -0.36 -0.21 -0.00 0.01 0.01 23 1 0.00 -0.01 0.03 0.00 -0.00 0.04 0.01 -0.01 0.06 24 1 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.13 25 1 0.03 -0.25 -0.13 0.00 -0.02 -0.01 0.04 -0.31 -0.16 26 1 0.05 -0.07 0.78 0.00 -0.00 0.00 -0.01 0.01 -0.09 27 1 0.36 0.29 -0.17 0.01 0.01 -0.00 -0.07 -0.06 0.03 70 71 72 A A A Frequencies -- 3069.8092 3071.9502 3076.1986 Red. masses -- 1.0960 1.0939 1.0998 Frc consts -- 6.0853 6.0820 6.1321 IR Inten -- 83.6083 62.9027 64.7726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.01 -0.05 -0.06 -0.00 0.00 0.00 -0.00 0.01 0.01 3 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 8 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 9 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.02 11 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 12 6 -0.01 -0.01 0.01 -0.03 -0.03 0.02 -0.04 -0.03 0.04 13 1 0.12 0.10 -0.05 0.42 0.35 -0.18 0.46 0.39 -0.19 14 1 -0.01 0.01 -0.08 -0.01 0.01 -0.09 -0.04 0.02 -0.34 15 6 0.01 -0.00 0.01 -0.05 0.03 -0.04 0.03 -0.02 0.04 16 6 0.00 -0.02 -0.02 -0.00 0.00 -0.01 -0.00 0.01 0.02 17 1 0.01 -0.03 0.13 0.00 -0.02 0.11 -0.01 0.03 -0.17 18 1 -0.04 0.28 0.14 -0.00 -0.00 -0.00 0.02 -0.14 -0.07 19 1 -0.12 0.06 -0.04 0.65 -0.30 0.20 -0.37 0.17 -0.11 20 1 0.00 0.00 -0.03 -0.01 -0.02 0.25 0.01 0.03 -0.38 21 1 -0.00 0.00 -0.02 -0.01 0.03 -0.15 -0.01 0.03 -0.18 22 1 -0.00 0.02 0.01 -0.01 0.05 0.03 -0.02 0.18 0.10 23 1 0.00 -0.01 0.11 0.00 -0.00 0.01 -0.00 0.01 -0.06 24 1 0.01 -0.07 0.33 -0.00 -0.00 0.00 -0.00 0.01 -0.05 25 1 -0.09 0.70 0.35 0.00 -0.02 -0.01 0.01 -0.10 -0.05 26 1 0.01 -0.01 0.11 -0.00 0.00 -0.02 0.00 0.00 0.00 27 1 0.19 0.15 -0.08 0.01 0.01 -0.00 -0.06 -0.05 0.02 73 74 75 A A A Frequencies -- 3083.0334 3096.8073 3117.6072 Red. masses -- 1.1022 1.1000 1.0951 Frc consts -- 6.1726 6.2157 6.2712 IR Inten -- 50.2032 35.9098 22.8488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.02 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 -0.01 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 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.07 0.04 -0.05 7 1 0.07 -0.04 0.03 0.00 -0.00 0.00 0.81 -0.42 0.31 8 1 0.01 0.01 -0.12 -0.00 -0.00 0.01 -0.02 -0.02 0.25 9 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.01 -0.00 -0.01 0.05 0.00 -0.00 0.01 11 6 0.00 -0.00 -0.00 0.01 -0.06 -0.07 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 13 1 0.01 0.00 -0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.01 0.01 -0.01 0.13 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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.01 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.00 18 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.00 0.00 -0.00 20 1 0.00 0.00 -0.02 -0.00 -0.00 0.05 -0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 0.03 -0.09 0.43 -0.00 -0.00 0.00 22 1 -0.00 0.03 0.02 -0.11 0.77 0.40 0.00 -0.01 -0.00 23 1 0.00 0.01 -0.04 0.00 -0.00 0.02 -0.00 -0.00 0.01 24 1 -0.01 0.03 -0.18 -0.00 -0.00 0.01 0.00 -0.00 0.01 25 1 0.01 -0.09 -0.04 -0.00 0.01 0.00 -0.00 0.01 0.01 26 1 -0.04 0.03 -0.49 0.00 -0.00 0.01 0.01 -0.00 0.09 27 1 0.61 0.50 -0.25 -0.01 -0.01 0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 Molecular mass: 152.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1043.887313 1909.411733 2757.527800 X 0.999150 0.041078 -0.003422 Y -0.041051 0.999129 0.007527 Z 0.003728 -0.007380 0.999966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08297 0.04536 0.03141 Rotational constants (GHZ): 1.72887 0.94518 0.65448 Zero-point vibrational energy 645673.7 (Joules/Mol) 154.31971 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.38 173.18 224.18 367.85 372.76 (Kelvin) 428.83 490.53 545.96 563.36 599.34 659.32 723.28 780.07 831.31 938.76 1128.40 1188.02 1213.14 1234.49 1249.58 1257.17 1293.86 1331.62 1396.57 1437.98 1460.29 1503.05 1522.26 1542.49 1568.81 1584.33 1611.95 1663.99 1679.96 1727.24 1770.61 1804.25 1833.19 1845.02 1873.82 1905.53 1926.32 1934.17 1954.79 1992.24 1994.62 2002.13 2009.37 2013.45 2022.16 2037.57 2154.97 2174.10 2179.14 2183.75 2187.08 2199.42 2203.97 2601.44 4271.91 4301.31 4334.29 4343.72 4346.37 4351.77 4354.03 4371.65 4386.31 4403.09 4416.77 4419.85 4425.96 4435.80 4455.62 4485.54 Zero-point correction= 0.245924 (Hartree/Particle) Thermal correction to Energy= 0.255557 Thermal correction to Enthalpy= 0.256501 Thermal correction to Gibbs Free Energy= 0.211328 Sum of electronic and zero-point Energies= -465.699370 Sum of electronic and thermal Energies= -465.689737 Sum of electronic and thermal Enthalpies= -465.688793 Sum of electronic and thermal Free Energies= -465.733967 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.365 39.392 95.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 30.087 Vibrational 158.587 33.431 24.021 Vibration 1 0.599 1.964 3.938 Vibration 2 0.609 1.932 3.094 Vibration 3 0.620 1.896 2.600 Vibration 4 0.666 1.753 1.691 Vibration 5 0.668 1.747 1.668 Vibration 6 0.691 1.677 1.428 Vibration 7 0.720 1.594 1.208 Vibration 8 0.749 1.514 1.041 Vibration 9 0.759 1.488 0.994 Vibration 10 0.780 1.434 0.904 Vibration 11 0.816 1.343 0.771 Vibration 12 0.858 1.244 0.651 Vibration 13 0.897 1.157 0.561 Vibration 14 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.625166D-97 -97.204004 -223.820492 Total V=0 0.818723D+16 15.913137 36.641352 Vib (Bot) 0.101014-110 -110.995620 -255.576861 Vib (Bot) 1 0.263751D+01 0.421193 0.969834 Vib (Bot) 2 0.169760D+01 0.229836 0.529218 Vib (Bot) 3 0.129915D+01 0.113658 0.261707 Vib (Bot) 4 0.761299D+00 -0.118445 -0.272730 Vib (Bot) 5 0.750024D+00 -0.124925 -0.287650 Vib (Bot) 6 0.638767D+00 -0.194657 -0.448215 Vib (Bot) 7 0.544313D+00 -0.264151 -0.608231 Vib (Bot) 8 0.476664D+00 -0.321788 -0.740944 Vib (Bot) 9 0.457992D+00 -0.339142 -0.780903 Vib (Bot) 10 0.422625D+00 -0.374045 -0.861269 Vib (Bot) 11 0.371706D+00 -0.429800 -0.989651 Vib (Bot) 12 0.326154D+00 -0.486577 -1.120384 Vib (Bot) 13 0.291616D+00 -0.535189 -1.232318 Vib (Bot) 14 0.264316D+00 -0.577877 -1.330611 Vib (V=0) 0.132288D+03 2.121521 4.884982 Vib (V=0) 1 0.318448D+01 0.503039 1.158289 Vib (V=0) 2 0.226971D+01 0.355970 0.819650 Vib (V=0) 3 0.189204D+01 0.276931 0.637657 Vib (V=0) 4 0.141081D+01 0.149469 0.344164 Vib (V=0) 5 0.140141D+01 0.146565 0.337477 Vib (V=0) 6 0.131119D+01 0.117665 0.270933 Vib (V=0) 7 0.123911D+01 0.093108 0.214389 Vib (V=0) 8 0.119080D+01 0.075840 0.174628 Vib (V=0) 9 0.117805D+01 0.071165 0.163864 Vib (V=0) 10 0.115468D+01 0.062463 0.143827 Vib (V=0) 11 0.112303D+01 0.050391 0.116030 Vib (V=0) 12 0.109697D+01 0.040196 0.092555 Vib (V=0) 13 0.107883D+01 0.032951 0.075874 Vib (V=0) 14 0.106556D+01 0.027580 0.063504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737452D+08 7.867734 18.116127 Rotational 0.839232D+06 5.923882 13.640243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001037 -0.000021439 0.000024035 2 6 -0.000036256 -0.000000710 0.000010404 3 6 0.000054888 0.000045652 -0.000010883 4 6 -0.000075664 -0.000066609 0.000045325 5 6 0.000027191 -0.000009201 -0.000072349 6 6 0.000001102 0.000046120 -0.000019261 7 1 -0.000008244 -0.000006828 0.000013555 8 1 -0.000004170 -0.000019448 0.000001312 9 8 -0.000007909 -0.000008096 0.000020644 10 1 0.000014125 0.000008032 -0.000009856 11 6 0.000038274 0.000014862 -0.000046307 12 6 -0.000009677 -0.000016623 0.000037702 13 1 -0.000005311 0.000004470 -0.000007545 14 1 0.000004344 -0.000003980 -0.000010846 15 6 0.000024097 0.000005548 0.000003224 16 6 -0.000025354 0.000003804 0.000013542 17 1 0.000005215 -0.000000698 -0.000001359 18 1 0.000004986 0.000013324 -0.000005402 19 1 0.000001250 0.000005849 -0.000011196 20 1 -0.000003675 0.000008196 0.000005238 21 1 -0.000010613 0.000004927 0.000008594 22 1 -0.000006983 -0.000014494 0.000008213 23 1 -0.000003192 -0.000000459 0.000002803 24 1 0.000003807 -0.000001175 -0.000002263 25 1 0.000011806 0.000012155 -0.000001879 26 1 -0.000001552 0.000004229 0.000001832 27 1 0.000006476 -0.000007408 0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075664 RMS 0.000021923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049642 RMS 0.000008004 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 --- 0.00263 0.00378 0.00428 0.00474 0.00490 Eigenvalues --- 0.01126 0.01342 0.01785 0.02135 0.03175 Eigenvalues --- 0.03488 0.03526 0.03827 0.03983 0.04010 Eigenvalues --- 0.04049 0.04080 0.04100 0.04177 0.04288 Eigenvalues --- 0.04649 0.04754 0.05039 0.05302 0.05478 Eigenvalues --- 0.05853 0.06049 0.06194 0.06648 0.07107 Eigenvalues --- 0.07194 0.07420 0.07453 0.07770 0.07907 Eigenvalues --- 0.08108 0.08897 0.09648 0.10276 0.10408 Eigenvalues --- 0.13583 0.14577 0.16686 0.17981 0.19463 Eigenvalues --- 0.19828 0.20392 0.21239 0.23711 0.24387 Eigenvalues --- 0.25244 0.26053 0.26164 0.27471 0.27892 Eigenvalues --- 0.27984 0.29379 0.29841 0.31757 0.31982 Eigenvalues --- 0.32305 0.32462 0.32527 0.32653 0.32768 Eigenvalues --- 0.32922 0.33128 0.33293 0.33470 0.33503 Eigenvalues --- 0.33787 0.33856 0.34188 0.34463 0.85483 Angle between quadratic step and forces= 71.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036828 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90034 -0.00001 0.00000 -0.00004 -0.00004 2.90031 R2 2.91539 0.00002 0.00000 0.00012 0.00012 2.91551 R3 2.07632 -0.00001 0.00000 -0.00001 -0.00001 2.07630 R4 2.07240 -0.00001 0.00000 -0.00002 -0.00002 2.07238 R5 2.90373 0.00000 0.00000 0.00006 0.00006 2.90379 R6 2.08025 -0.00001 0.00000 -0.00002 -0.00002 2.08023 R7 2.07484 -0.00002 0.00000 -0.00005 -0.00005 2.07479 R8 2.94078 -0.00005 0.00000 -0.00031 -0.00031 2.94047 R9 2.90665 0.00000 0.00000 0.00001 0.00001 2.90666 R10 2.08426 -0.00000 0.00000 0.00000 0.00000 2.08426 R11 2.88758 0.00004 0.00000 0.00021 0.00021 2.88779 R12 2.08822 -0.00000 0.00000 -0.00000 -0.00000 2.08822 R13 2.89833 0.00002 0.00000 0.00009 0.00009 2.89842 R14 2.87923 0.00001 0.00000 -0.00002 -0.00002 2.87922 R15 2.30087 -0.00002 0.00000 -0.00005 -0.00005 2.30082 R16 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06720 R17 2.08002 -0.00001 0.00000 -0.00006 -0.00006 2.07996 R18 2.90082 0.00002 0.00000 0.00013 0.00013 2.90095 R19 2.07522 -0.00001 0.00000 -0.00005 -0.00005 2.07518 R20 2.07023 -0.00002 0.00000 -0.00006 -0.00006 2.07017 R21 2.07357 -0.00001 0.00000 -0.00002 -0.00002 2.07354 R22 2.07957 -0.00001 0.00000 -0.00003 -0.00003 2.07954 R23 2.90300 -0.00002 0.00000 -0.00008 -0.00008 2.90291 R24 2.90262 0.00001 0.00000 0.00004 0.00004 2.90266 R25 2.07379 -0.00001 0.00000 -0.00003 -0.00003 2.07376 R26 2.07859 -0.00001 0.00000 -0.00003 -0.00003 2.07856 R27 2.08062 -0.00001 0.00000 -0.00003 -0.00003 2.08059 R28 2.07567 -0.00001 0.00000 -0.00004 -0.00004 2.07563 A1 1.94625 0.00001 0.00000 -0.00005 -0.00005 1.94621 A2 1.90824 0.00001 0.00000 0.00006 0.00006 1.90830 A3 1.93062 -0.00001 0.00000 0.00005 0.00005 1.93067 A4 1.90257 -0.00001 0.00000 -0.00005 -0.00005 1.90252 A5 1.91472 -0.00000 0.00000 0.00000 0.00000 1.91472 A6 1.85919 -0.00000 0.00000 -0.00002 -0.00002 1.85917 A7 1.95370 -0.00000 0.00000 -0.00011 -0.00011 1.95360 A8 1.91229 0.00000 0.00000 0.00001 0.00001 1.91230 A9 1.91892 0.00000 0.00000 0.00003 0.00003 1.91895 A10 1.90537 0.00000 0.00000 0.00006 0.00006 1.90543 A11 1.91373 -0.00000 0.00000 -0.00006 -0.00006 1.91367 A12 1.85728 0.00000 0.00000 0.00007 0.00007 1.85736 A13 1.93929 0.00000 0.00000 0.00009 0.00009 1.93937 A14 1.96671 -0.00001 0.00000 -0.00002 -0.00002 1.96669 A15 1.88124 0.00000 0.00000 -0.00011 -0.00011 1.88113 A16 1.92334 0.00001 0.00000 0.00010 0.00010 1.92344 A17 1.86943 -0.00000 0.00000 -0.00001 -0.00001 1.86941 A18 1.87972 0.00000 0.00000 -0.00006 -0.00006 1.87966 A19 1.92396 0.00001 0.00000 0.00014 0.00014 1.92410 A20 1.85618 0.00001 0.00000 0.00023 0.00023 1.85640 A21 1.95439 -0.00000 0.00000 -0.00007 -0.00007 1.95433 A22 1.85196 -0.00000 0.00000 -0.00013 -0.00013 1.85183 A23 1.97005 -0.00001 0.00000 -0.00004 -0.00004 1.97000 A24 1.90067 -0.00000 0.00000 -0.00012 -0.00012 1.90055 A25 2.01086 -0.00001 0.00000 -0.00021 -0.00021 2.01064 A26 2.13933 -0.00001 0.00000 0.00000 0.00000 2.13933 A27 2.13292 0.00002 0.00000 0.00021 0.00021 2.13313 A28 1.94180 -0.00001 0.00000 -0.00039 -0.00039 1.94141 A29 1.95645 0.00000 0.00000 -0.00003 -0.00003 1.95643 A30 1.90212 -0.00001 0.00000 -0.00010 -0.00010 1.90202 A31 1.89497 0.00000 0.00000 0.00017 0.00017 1.89514 A32 1.88452 0.00002 0.00000 0.00023 0.00023 1.88475 A33 1.88170 0.00000 0.00000 0.00014 0.00014 1.88184 A34 1.94463 -0.00000 0.00000 -0.00008 -0.00008 1.94455 A35 1.89888 0.00000 0.00000 0.00001 0.00001 1.89889 A36 1.91471 0.00000 0.00000 0.00007 0.00007 1.91478 A37 1.91868 -0.00000 0.00000 -0.00003 -0.00003 1.91865 A38 1.93580 -0.00000 0.00000 -0.00006 -0.00006 1.93574 A39 1.84838 0.00000 0.00000 0.00011 0.00011 1.84849 A40 1.91975 -0.00000 0.00000 -0.00003 -0.00003 1.91971 A41 1.90916 -0.00000 0.00000 -0.00009 -0.00009 1.90907 A42 1.94719 -0.00000 0.00000 0.00006 0.00006 1.94725 A43 1.85695 0.00000 0.00000 0.00000 0.00000 1.85696 A44 1.92354 0.00000 0.00000 0.00006 0.00006 1.92360 A45 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A46 1.94561 -0.00000 0.00000 -0.00005 -0.00005 1.94556 A47 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A48 1.90588 -0.00000 0.00000 0.00005 0.00005 1.90593 A49 1.92026 -0.00000 0.00000 0.00001 0.00001 1.92026 A50 1.90497 0.00000 0.00000 0.00001 0.00001 1.90498 A51 1.85844 -0.00000 0.00000 0.00000 0.00000 1.85845 A52 1.95886 -0.00000 0.00000 -0.00009 -0.00009 1.95877 A53 1.89914 -0.00000 0.00000 0.00005 0.00005 1.89918 A54 1.91152 -0.00000 0.00000 -0.00005 -0.00005 1.91148 A55 1.90876 0.00000 0.00000 0.00002 0.00002 1.90878 A56 1.92484 -0.00000 0.00000 0.00003 0.00003 1.92487 A57 1.85779 0.00000 0.00000 0.00004 0.00004 1.85783 D1 -0.97083 -0.00000 0.00000 -0.00038 -0.00038 -0.97121 D2 1.14548 -0.00000 0.00000 -0.00037 -0.00037 1.14512 D3 -3.10236 0.00000 0.00000 -0.00025 -0.00025 -3.10261 D4 1.13437 -0.00000 0.00000 -0.00043 -0.00043 1.13394 D5 -3.03250 -0.00000 0.00000 -0.00042 -0.00042 -3.03292 D6 -0.99716 0.00000 0.00000 -0.00031 -0.00031 -0.99746 D7 -3.10674 -0.00000 0.00000 -0.00039 -0.00039 -3.10713 D8 -0.99043 -0.00000 0.00000 -0.00038 -0.00038 -0.99080 D9 1.04492 0.00000 0.00000 -0.00026 -0.00026 1.04466 D10 0.90504 0.00001 0.00000 0.00092 0.00092 0.90596 D11 3.03067 0.00001 0.00000 0.00085 0.00085 3.03152 D12 -1.17098 0.00001 0.00000 0.00093 0.00093 -1.17004 D13 -1.20348 0.00000 0.00000 0.00091 0.00091 -1.20258 D14 0.92215 -0.00000 0.00000 0.00083 0.00083 0.92299 D15 3.00369 -0.00000 0.00000 0.00092 0.00092 3.00461 D16 3.05006 0.00001 0.00000 0.00096 0.00096 3.05102 D17 -1.10749 0.00000 0.00000 0.00088 0.00088 -1.10660 D18 0.97405 0.00000 0.00000 0.00097 0.00097 0.97502 D19 0.98585 -0.00000 0.00000 -0.00030 -0.00030 0.98555 D20 -3.12905 0.00001 0.00000 -0.00011 -0.00011 -3.12917 D21 -1.05742 -0.00000 0.00000 -0.00027 -0.00027 -1.05769 D22 -1.13445 -0.00000 0.00000 -0.00028 -0.00028 -1.13473 D23 1.03383 0.00000 0.00000 -0.00010 -0.00010 1.03373 D24 3.10546 -0.00000 0.00000 -0.00025 -0.00025 3.10521 D25 3.12034 -0.00000 0.00000 -0.00037 -0.00037 3.11997 D26 -0.99456 0.00000 0.00000 -0.00019 -0.00019 -0.99475 D27 1.07707 -0.00000 0.00000 -0.00034 -0.00034 1.07673 D28 -0.93066 -0.00000 0.00000 0.00029 0.00029 -0.93037 D29 1.06956 0.00000 0.00000 0.00033 0.00033 1.06988 D30 -3.13939 -0.00000 0.00000 0.00029 0.00029 -3.13910 D31 -3.12333 0.00000 0.00000 0.00018 0.00018 -3.12314 D32 -1.12311 0.00001 0.00000 0.00022 0.00022 -1.12289 D33 0.95113 0.00000 0.00000 0.00018 0.00018 0.95131 D34 1.11981 -0.00000 0.00000 0.00020 0.00020 1.12002 D35 3.12003 0.00000 0.00000 0.00024 0.00024 3.12027 D36 -1.08892 -0.00000 0.00000 0.00020 0.00020 -1.08872 D37 -3.12728 -0.00001 0.00000 -0.00033 -0.00033 -3.12761 D38 -1.01234 -0.00000 0.00000 -0.00033 -0.00033 -1.01267 D39 1.01190 -0.00001 0.00000 -0.00028 -0.00028 1.01163 D40 -0.95025 -0.00001 0.00000 -0.00016 -0.00016 -0.95040 D41 1.16469 -0.00000 0.00000 -0.00015 -0.00015 1.16453 D42 -3.09425 -0.00000 0.00000 -0.00010 -0.00010 -3.09435 D43 1.08338 -0.00000 0.00000 -0.00015 -0.00015 1.08323 D44 -3.08487 0.00000 0.00000 -0.00015 -0.00015 -3.08501 D45 -1.06062 0.00000 0.00000 -0.00010 -0.00010 -1.06072 D46 0.91014 0.00001 0.00000 0.00025 0.00025 0.91039 D47 -2.21792 0.00001 0.00000 0.00038 0.00038 -2.21754 D48 -1.09274 -0.00000 0.00000 -0.00001 -0.00001 -1.09275 D49 2.06238 -0.00001 0.00000 0.00012 0.00012 2.06250 D50 3.11008 0.00001 0.00000 0.00024 0.00024 3.11032 D51 -0.01798 0.00001 0.00000 0.00037 0.00037 -0.01761 D52 -0.96021 0.00000 0.00000 -0.00003 -0.00003 -0.96023 D53 1.15786 -0.00000 0.00000 -0.00010 -0.00010 1.15776 D54 -3.11071 0.00000 0.00000 0.00007 0.00007 -3.11065 D55 3.13947 -0.00001 0.00000 -0.00013 -0.00013 3.13934 D56 -1.02565 -0.00001 0.00000 -0.00021 -0.00021 -1.02586 D57 0.98896 -0.00000 0.00000 -0.00004 -0.00004 0.98892 D58 1.08754 0.00001 0.00000 0.00014 0.00014 1.08768 D59 -3.07758 0.00000 0.00000 0.00006 0.00006 -3.07752 D60 -1.06296 0.00001 0.00000 0.00023 0.00023 -1.06274 D61 -0.90078 0.00000 0.00000 -0.00071 -0.00071 -0.90149 D62 -3.06178 0.00000 0.00000 -0.00054 -0.00054 -3.06232 D63 1.18574 -0.00001 0.00000 -0.00092 -0.00092 1.18482 D64 2.22734 0.00000 0.00000 -0.00084 -0.00084 2.22649 D65 0.06634 0.00001 0.00000 -0.00067 -0.00067 0.06567 D66 -1.96933 -0.00001 0.00000 -0.00105 -0.00105 -1.97038 D67 3.09510 0.00000 0.00000 0.00010 0.00010 3.09520 D68 -1.15449 -0.00000 0.00000 0.00003 0.00003 -1.15446 D69 0.95492 0.00000 0.00000 0.00001 0.00001 0.95493 D70 0.98860 0.00000 0.00000 0.00016 0.00016 0.98876 D71 3.02220 0.00000 0.00000 0.00009 0.00009 3.02229 D72 -1.15157 0.00000 0.00000 0.00007 0.00007 -1.15151 D73 -1.04967 0.00000 0.00000 0.00008 0.00008 -1.04958 D74 0.98394 -0.00000 0.00000 0.00001 0.00001 0.98395 D75 3.09335 0.00000 0.00000 -0.00001 -0.00001 3.09334 D76 -0.95208 -0.00000 0.00000 -0.00002 -0.00002 -0.95210 D77 -3.09169 -0.00000 0.00000 0.00002 0.00002 -3.09167 D78 1.15415 -0.00000 0.00000 -0.00001 -0.00001 1.15414 D79 -3.09008 0.00000 0.00000 -0.00005 -0.00005 -3.09013 D80 1.05350 0.00000 0.00000 -0.00002 -0.00002 1.05348 D81 -0.98385 0.00000 0.00000 -0.00005 -0.00005 -0.98390 D82 1.15978 -0.00000 0.00000 -0.00009 -0.00009 1.15970 D83 -0.97982 -0.00000 0.00000 -0.00005 -0.00005 -0.97988 D84 -3.01717 -0.00000 0.00000 -0.00009 -0.00009 -3.01725 D85 0.96120 -0.00000 0.00000 -0.00001 -0.00001 0.96118 D86 -1.14820 -0.00000 0.00000 -0.00003 -0.00003 -1.14823 D87 3.09766 -0.00000 0.00000 -0.00011 -0.00011 3.09756 D88 3.10436 -0.00000 0.00000 -0.00005 -0.00005 3.10431 D89 0.99496 -0.00000 0.00000 -0.00007 -0.00007 0.99489 D90 -1.04236 -0.00000 0.00000 -0.00015 -0.00015 -1.04251 D91 -1.14557 0.00000 0.00000 -0.00004 -0.00004 -1.14561 D92 3.02822 -0.00000 0.00000 -0.00005 -0.00005 3.02816 D93 0.99090 -0.00000 0.00000 -0.00014 -0.00014 0.99076 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001893 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-6.793161D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5428 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R6 R(2,24) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.556 -DE/DX = 0.0 ! ! R9 R(3,16) 1.5381 -DE/DX = 0.0 ! ! R10 R(3,23) 1.1029 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5282 -DE/DX = 0.0 ! ! R12 R(4,10) 1.105 -DE/DX = 0.0 ! ! R13 R(4,11) 1.5338 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5236 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2175 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1007 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,21) 1.0981 -DE/DX = 0.0 ! ! R20 R(11,22) 1.0955 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,14) 1.1004 -DE/DX = 0.0 ! ! R23 R(12,15) 1.5362 -DE/DX = 0.0 ! ! R24 R(15,16) 1.536 -DE/DX = 0.0 ! ! R25 R(15,19) 1.0974 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0999 -DE/DX = 0.0 ! ! R27 R(16,17) 1.101 -DE/DX = 0.0 ! ! R28 R(16,18) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5095 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.3376 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.6195 -DE/DX = 0.0 ! ! A4 A(6,1,26) 109.0063 -DE/DX = 0.0 ! ! A5 A(6,1,27) 109.7055 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.5225 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9328 -DE/DX = 0.0 ! ! A8 A(1,2,24) 109.5669 -DE/DX = 0.0 ! ! A9 A(1,2,25) 109.9477 -DE/DX = 0.0 ! ! A10 A(3,2,24) 109.1733 -DE/DX = 0.0 ! ! A11 A(3,2,25) 109.6451 -DE/DX = 0.0 ! ! A12 A(24,2,25) 106.4186 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1179 -DE/DX = 0.0 ! ! A14 A(2,3,16) 112.683 -DE/DX = 0.0 ! ! A15 A(2,3,23) 107.7811 -DE/DX = 0.0 ! ! A16 A(4,3,16) 110.2052 -DE/DX = 0.0 ! ! A17 A(4,3,23) 107.1095 -DE/DX = 0.0 ! ! A18 A(16,3,23) 107.6966 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2429 -DE/DX = 0.0 ! ! A20 A(3,4,10) 106.3641 -DE/DX = 0.0 ! ! A21 A(3,4,11) 111.9747 -DE/DX = 0.0 ! ! A22 A(5,4,10) 106.1021 -DE/DX = 0.0 ! ! A23 A(5,4,11) 112.873 -DE/DX = 0.0 ! ! A24 A(10,4,11) 108.8937 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.2013 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.5747 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.2192 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.2347 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.0949 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.9777 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.5837 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.9881 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.8214 -DE/DX = 0.0 ! ! A34 A(4,11,12) 111.4144 -DE/DX = 0.0 ! ! A35 A(4,11,21) 108.7985 -DE/DX = 0.0 ! ! A36 A(4,11,22) 109.7086 -DE/DX = 0.0 ! ! A37 A(12,11,21) 109.9306 -DE/DX = 0.0 ! ! A38 A(12,11,22) 110.9097 -DE/DX = 0.0 ! ! A39 A(21,11,22) 105.9106 -DE/DX = 0.0 ! ! A40 A(11,12,13) 109.9914 -DE/DX = 0.0 ! ! A41 A(11,12,14) 109.3818 -DE/DX = 0.0 ! ! A42 A(11,12,15) 111.5695 -DE/DX = 0.0 ! ! A43 A(13,12,14) 106.3957 -DE/DX = 0.0 ! ! A44 A(13,12,15) 110.2139 -DE/DX = 0.0 ! ! A45 A(14,12,15) 109.146 -DE/DX = 0.0 ! ! A46 A(12,15,16) 111.4723 -DE/DX = 0.0 ! ! A47 A(12,15,19) 110.3774 -DE/DX = 0.0 ! ! A48 A(12,15,20) 109.2018 -DE/DX = 0.0 ! ! A49 A(16,15,19) 110.0229 -DE/DX = 0.0 ! ! A50 A(16,15,20) 109.1473 -DE/DX = 0.0 ! ! A51 A(19,15,20) 106.4811 -DE/DX = 0.0 ! ! A52 A(3,16,15) 112.2293 -DE/DX = 0.0 ! ! A53 A(3,16,17) 108.8152 -DE/DX = 0.0 ! ! A54 A(3,16,18) 109.5195 -DE/DX = 0.0 ! ! A55 A(15,16,17) 109.3652 -DE/DX = 0.0 ! ! A56 A(15,16,18) 110.2872 -DE/DX = 0.0 ! ! A57 A(17,16,18) 106.4458 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.6462 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 65.6103 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -177.7664 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 64.9698 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -173.7736 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) -57.1504 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -178.0253 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) -56.7687 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 59.8546 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.9075 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 173.6932 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.0385 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) -68.9025 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) 52.8832 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 172.1515 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 174.8105 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) -63.4038 -DE/DX = 0.0 ! ! D18 D(27,1,6,8) 55.8645 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.4681 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -179.2881 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) -60.6009 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -65.0153 -DE/DX = 0.0 ! ! D23 D(24,2,3,16) 59.2284 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 177.9156 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) 178.7613 -DE/DX = 0.0 ! ! D26 D(25,2,3,16) -56.995 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) 61.6922 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.3061 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 61.2998 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -179.8572 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) -178.943 -DE/DX = 0.0 ! ! D32 D(16,3,4,10) -64.3371 -DE/DX = 0.0 ! ! D33 D(16,3,4,11) 54.5059 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) 64.1723 -DE/DX = 0.0 ! ! D35 D(23,3,4,10) 178.7782 -DE/DX = 0.0 ! ! D36 D(23,3,4,11) -62.3788 -DE/DX = 0.0 ! ! D37 D(2,3,16,15) -179.1987 -DE/DX = 0.0 ! ! D38 D(2,3,16,17) -58.0217 -DE/DX = 0.0 ! ! D39 D(2,3,16,18) 57.9619 -DE/DX = 0.0 ! ! D40 D(4,3,16,15) -54.4541 -DE/DX = 0.0 ! ! D41 D(4,3,16,17) 66.7229 -DE/DX = 0.0 ! ! D42 D(4,3,16,18) -177.2934 -DE/DX = 0.0 ! ! D43 D(23,3,16,15) 62.0647 -DE/DX = 0.0 ! ! D44 D(23,3,16,17) -176.7582 -DE/DX = 0.0 ! ! D45 D(23,3,16,18) -60.7746 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 52.1617 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -127.0555 -DE/DX = 0.0 ! ! D48 D(10,4,5,6) -62.6102 -DE/DX = 0.0 ! ! D49 D(10,4,5,9) 118.1726 -DE/DX = 0.0 ! ! D50 D(11,4,5,6) 178.2082 -DE/DX = 0.0 ! ! D51 D(11,4,5,9) -1.0091 -DE/DX = 0.0 ! ! D52 D(3,4,11,12) -55.0172 -DE/DX = 0.0 ! ! D53 D(3,4,11,21) 66.3346 -DE/DX = 0.0 ! ! D54 D(3,4,11,22) -178.2269 -DE/DX = 0.0 ! ! D55 D(5,4,11,12) 179.8709 -DE/DX = 0.0 ! ! D56 D(5,4,11,21) -58.7773 -DE/DX = 0.0 ! ! D57 D(5,4,11,22) 56.6612 -DE/DX = 0.0 ! ! D58 D(10,4,11,12) 62.3195 -DE/DX = 0.0 ! ! D59 D(10,4,11,21) -176.3288 -DE/DX = 0.0 ! ! D60 D(10,4,11,22) -60.8902 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -51.6518 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -175.4579 -DE/DX = 0.0 ! ! D63 D(4,5,6,8) 67.8851 -DE/DX = 0.0 ! ! D64 D(9,5,6,1) 127.5686 -DE/DX = 0.0 ! ! D65 D(9,5,6,7) 3.7624 -DE/DX = 0.0 ! ! D66 D(9,5,6,8) -112.8946 -DE/DX = 0.0 ! ! D67 D(4,11,12,13) 177.3417 -DE/DX = 0.0 ! ! D68 D(4,11,12,14) -66.1455 -DE/DX = 0.0 ! ! D69 D(4,11,12,15) 54.7137 -DE/DX = 0.0 ! ! D70 D(21,11,12,13) 56.6516 -DE/DX = 0.0 ! ! D71 D(21,11,12,14) 173.1644 -DE/DX = 0.0 ! ! D72 D(21,11,12,15) -65.9764 -DE/DX = 0.0 ! ! D73 D(22,11,12,13) -60.1366 -DE/DX = 0.0 ! ! D74 D(22,11,12,14) 56.3762 -DE/DX = 0.0 ! ! D75 D(22,11,12,15) 177.2354 -DE/DX = 0.0 ! ! D76 D(11,12,15,16) -54.551 -DE/DX = 0.0 ! ! D77 D(11,12,15,19) -177.1398 -DE/DX = 0.0 ! ! D78 D(11,12,15,20) 66.1273 -DE/DX = 0.0 ! ! D79 D(13,12,15,16) -177.0515 -DE/DX = 0.0 ! ! D80 D(13,12,15,19) 60.3598 -DE/DX = 0.0 ! ! D81 D(13,12,15,20) -56.3731 -DE/DX = 0.0 ! ! D82 D(14,12,15,16) 66.4457 -DE/DX = 0.0 ! ! D83 D(14,12,15,19) -56.143 -DE/DX = 0.0 ! ! D84 D(14,12,15,20) -172.8759 -DE/DX = 0.0 ! ! D85 D(12,15,16,3) 55.0718 -DE/DX = 0.0 ! ! D86 D(12,15,16,17) -65.7887 -DE/DX = 0.0 ! ! D87 D(12,15,16,18) 177.4768 -DE/DX = 0.0 ! ! D88 D(19,15,16,3) 177.8637 -DE/DX = 0.0 ! ! D89 D(19,15,16,17) 57.0032 -DE/DX = 0.0 ! ! D90 D(19,15,16,18) -59.7312 -DE/DX = 0.0 ! ! D91 D(20,15,16,3) -65.6385 -DE/DX = 0.0 ! ! D92 D(20,15,16,17) 173.501 -DE/DX = 0.0 ! ! D93 D(20,15,16,18) 56.7666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113558D+01 0.288636D+01 0.962785D+01 x -0.886538D+00 -0.225335D+01 -0.751638D+01 y -0.162060D+00 -0.411914D+00 -0.137400D+01 z 0.690892D+00 0.175607D+01 0.585762D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100697D+03 0.149217D+02 0.166026D+02 aniso 0.264534D+02 0.391998D+01 0.436157D+01 xx 0.105346D+03 0.156107D+02 0.173692D+02 yx 0.585224D+01 0.867213D+00 0.964905D+00 yy 0.867833D+02 0.128600D+02 0.143086D+02 zx 0.540813D+01 0.801402D+00 0.891680D+00 zy -0.438788D+01 -0.650217D+00 -0.723464D+00 zz 0.109961D+03 0.162945D+02 0.181301D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02975841 0.02615077 0.02082994 6 2.24743122 0.39716479 1.77831196 6 4.75901520 0.36374378 0.32144864 6 4.77975925 2.39938508 -1.80079137 6 2.46240573 2.09751926 -3.49692219 6 -0.06349132 2.00708941 -2.11791740 1 -1.55513500 1.63422454 -3.49975959 1 -0.41325235 3.88519651 -1.29520175 8 2.61757556 1.91380043 -5.78518961 1 4.56365835 4.24470791 -0.84750615 6 7.26983293 2.39477226 -3.28397439 6 9.55295242 2.70700495 -1.52197503 1 11.31162669 2.60784267 -2.61600931 1 9.50479996 4.59809952 -0.65823199 6 9.56311137 0.70157720 0.57696286 6 7.06622900 0.69980492 2.05708502 1 6.87415330 2.49677550 3.08809534 1 7.08043166 -0.80138865 3.49048138 1 11.15426174 1.01669771 1.86907036 1 9.85442385 -1.17376339 -0.27083786 1 7.42211653 0.60863991 -4.32948522 1 7.23194224 3.88907459 -4.71627166 1 4.93090505 -1.49354513 -0.60864959 1 2.06435310 2.20971678 2.78259680 1 2.26585143 -1.08071661 3.23450224 1 0.05036802 -1.87206039 -0.81670538 1 -1.80142675 0.12363817 1.09158296 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113558D+01 0.288636D+01 0.962785D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113558D+01 0.288636D+01 0.962785D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100697D+03 0.149217D+02 0.166026D+02 aniso 0.264534D+02 0.391998D+01 0.436157D+01 xx 0.113285D+03 0.167871D+02 0.186782D+02 yx 0.224841D+01 0.333181D+00 0.370713D+00 yy 0.852005D+02 0.126254D+02 0.140477D+02 zx 0.122730D+01 0.181867D+00 0.202354D+00 zy -0.481376D+01 -0.713325D+00 -0.793681D+00 zz 0.103605D+03 0.153526D+02 0.170821D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C10H16O1\BESSELMAN\02-Jan-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H16O trans-1-decalone\\0,1\C,-0.0193441419,0.013180917,-0.003 612753\C,-0.0105941296,-0.0091688301,1.5309947594\C,1.4179383497,-0.00 86732159,2.0970241587\C,2.226886137,1.2144112263,1.5760618287\C,2.1770 557667,1.2697283215,0.049835903\C,0.7805243056,1.2109280198,-0.5565265 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THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 50 minutes 12.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 11.6 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 05:47:01 2021.